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 3kag_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.886 176.870 0.027 0.000 1.165 7 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 7 L CB 0.000 42.071 42.059 0.019 0.000 0.961 8 P HA 0.266 nan 4.420 nan 0.000 0.271 8 P C -2.620 174.806 177.300 0.210 0.000 1.244 8 P CA -1.020 62.162 63.100 0.136 0.000 0.793 8 P CB -0.387 31.408 31.700 0.159 0.000 0.984 9 P HA 0.026 nan 4.420 nan 0.000 0.257 9 P C 0.933 178.153 177.300 -0.133 0.000 1.162 9 P CA 1.882 64.989 63.100 0.012 0.000 0.762 9 P CB -0.249 31.456 31.700 0.008 0.000 0.753 10 G N 1.515 110.148 108.800 -0.278 0.000 2.258 10 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.233 10 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.233 10 G C -0.354 174.083 174.900 -0.772 0.000 1.006 10 G CA -0.684 43.953 45.100 -0.772 0.000 0.620 10 G HN 0.410 nan 8.290 nan 0.000 0.511 11 W N 2.187 123.297 121.300 -0.318 0.000 2.311 11 W HA 0.671 5.330 4.660 -0.002 0.000 0.310 11 W C 0.350 176.706 176.519 -0.271 0.000 1.274 11 W CA -0.363 56.815 57.345 -0.279 0.000 1.215 11 W CB 0.798 30.162 29.460 -0.159 0.000 1.227 11 W HN -0.040 nan 8.180 nan 0.000 0.523 12 E N 2.316 122.382 120.200 -0.224 0.000 2.288 12 E HA 0.256 4.604 4.350 -0.002 0.000 0.268 12 E C -1.025 175.559 176.600 -0.028 0.000 0.885 12 E CA -1.377 54.901 56.400 -0.203 0.000 0.767 12 E CB 2.212 31.648 29.700 -0.441 0.000 1.220 12 E HN 0.298 nan 8.360 nan 0.000 0.427 13 K N 0.730 121.142 120.400 0.021 0.000 2.249 13 K HA 0.573 4.891 4.320 -0.002 0.000 0.280 13 K C -0.853 175.652 176.600 -0.159 0.000 1.033 13 K CA -0.107 56.070 56.287 -0.183 0.000 0.946 13 K CB 0.759 33.191 32.500 -0.114 0.000 1.005 13 K HN 0.554 nan 8.250 nan 0.000 0.469 14 A N 3.717 126.305 122.820 -0.387 0.000 2.569 14 A HA 0.573 4.892 4.320 -0.002 0.000 0.290 14 A C -1.554 175.868 177.584 -0.269 0.000 1.136 14 A CA -0.927 50.916 52.037 -0.323 0.000 0.710 14 A CB 1.431 20.119 19.000 -0.520 0.000 1.303 14 A HN 0.761 nan 8.150 nan 0.000 0.413 15 M N 1.363 120.951 119.600 -0.019 0.000 2.238 15 M HA 0.477 4.955 4.480 -0.002 0.000 0.350 15 M C 0.269 176.785 176.300 0.359 0.000 1.138 15 M CA -0.119 55.274 55.300 0.155 0.000 1.040 15 M CB 1.450 34.109 32.600 0.098 0.000 1.639 15 M HN 0.822 nan 8.290 nan 0.000 0.451 16 S N 3.430 119.409 115.700 0.466 0.000 2.549 16 S HA 0.199 4.667 4.470 -0.002 0.000 0.279 16 S C 0.979 175.690 174.600 0.185 0.000 1.321 16 S CA -0.361 58.034 58.200 0.325 0.000 1.054 16 S CB 0.504 63.960 63.200 0.426 0.000 0.899 16 S HN 0.890 nan 8.310 nan 0.000 0.497 17 R N 2.867 123.430 120.500 0.105 0.000 2.317 17 R HA 0.228 4.567 4.340 -0.002 0.000 0.208 17 R C 1.362 177.698 176.300 0.059 0.000 0.914 17 R CA 0.460 56.603 56.100 0.073 0.000 1.060 17 R CB -0.268 30.059 30.300 0.045 0.000 1.015 17 R HN 0.485 nan 8.270 nan 0.000 0.498 18 S N 0.810 116.553 115.700 0.071 0.000 2.371 18 S HA -0.068 4.400 4.470 -0.002 0.000 0.221 18 S C 1.795 176.432 174.600 0.061 0.000 1.036 18 S CA 1.224 59.461 58.200 0.061 0.000 0.965 18 S CB 0.283 63.524 63.200 0.069 0.000 0.845 18 S HN 0.603 nan 8.310 nan 0.000 0.475 19 S N -0.275 115.480 115.700 0.091 0.000 2.497 19 S HA 0.404 4.872 4.470 -0.002 0.000 0.218 19 S C 1.579 176.212 174.600 0.054 0.000 1.023 19 S CA 0.752 58.980 58.200 0.047 0.000 0.913 19 S CB 0.216 63.414 63.200 -0.004 0.000 0.800 19 S HN 0.760 nan 8.310 nan 0.000 0.505 20 G N 1.525 110.386 108.800 0.102 0.000 2.184 20 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.264 20 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.264 20 G C 0.140 175.112 174.900 0.120 0.000 0.975 20 G CA 0.160 45.319 45.100 0.098 0.000 0.642 20 G HN 0.592 nan 8.290 nan 0.000 0.536 21 R N -0.060 120.533 120.500 0.156 0.000 2.490 21 R HA 0.444 4.783 4.340 -0.002 0.000 0.280 21 R C 0.896 177.409 176.300 0.355 0.000 1.077 21 R CA -0.440 55.771 56.100 0.186 0.000 1.065 21 R CB 0.912 31.229 30.300 0.029 0.000 1.003 21 R HN 0.085 nan 8.270 nan 0.000 0.470 22 V N 5.018 125.073 119.914 0.234 0.000 2.694 22 V HA -0.024 4.095 4.120 -0.002 0.000 0.306 22 V C -0.158 176.132 176.094 0.326 0.000 1.054 22 V CA 0.748 63.134 62.300 0.143 0.000 1.161 22 V CB -0.223 31.599 31.823 -0.001 0.000 0.916 22 V HN 0.724 nan 8.190 nan 0.000 0.490 23 Y N 3.312 123.585 120.300 -0.045 0.000 2.715 23 Y HA 0.801 5.349 4.550 -0.003 0.000 0.331 23 Y C -1.593 174.118 175.900 -0.314 0.000 1.197 23 Y CA -1.804 56.245 58.100 -0.084 0.000 1.079 23 Y CB 1.536 39.841 38.460 -0.259 0.000 1.298 23 Y HN 0.397 nan 8.280 nan 0.000 0.477 24 Y N 1.685 122.070 120.300 0.142 0.000 2.446 24 Y HA 0.608 5.157 4.550 -0.002 0.000 0.345 24 Y C -0.807 175.386 175.900 0.490 0.000 0.984 24 Y CA -1.170 57.036 58.100 0.176 0.000 1.058 24 Y CB 2.056 40.589 38.460 0.121 0.000 1.220 24 Y HN 0.660 nan 8.280 nan 0.000 0.455 25 F N 0.634 120.810 119.950 0.377 0.000 2.613 25 F HA 0.627 5.153 4.527 -0.002 0.000 0.314 25 F C -1.525 174.257 175.800 -0.031 0.000 1.075 25 F CA -1.145 56.994 58.000 0.232 0.000 0.945 25 F CB 1.778 40.870 39.000 0.154 0.000 1.310 25 F HN 0.377 nan 8.300 nan 0.000 0.467 26 N N 1.198 119.599 118.700 -0.498 0.000 2.442 26 N HA 0.167 4.905 4.740 -0.002 0.000 0.274 26 N C -0.104 175.148 175.510 -0.430 0.000 1.002 26 N CA -0.382 52.095 53.050 -0.955 0.000 0.910 26 N CB 0.843 38.312 38.487 -1.696 0.000 1.244 26 N HN 1.015 nan 8.380 nan 0.000 0.492 27 H N 2.754 121.635 119.070 -0.315 0.000 2.551 27 H HA 0.259 4.814 4.556 -0.002 0.000 0.266 27 H C 1.135 176.435 175.328 -0.047 0.000 0.977 27 H CA 0.574 56.613 56.048 -0.015 0.000 1.163 27 H CB 0.208 30.004 29.762 0.057 0.000 1.381 27 H HN 0.498 nan 8.280 nan 0.000 0.581 28 I N 0.458 120.843 120.570 -0.308 0.000 2.731 28 I HA -0.052 4.116 4.170 -0.002 0.000 0.260 28 I C 1.846 177.892 176.117 -0.117 0.000 1.138 28 I CA 1.237 62.450 61.300 -0.145 0.000 1.461 28 I CB 0.131 38.004 38.000 -0.212 0.000 1.128 28 I HN 0.470 nan 8.210 nan 0.000 0.438 29 T N -3.661 110.767 114.554 -0.210 0.000 3.022 29 T HA 0.195 4.543 4.350 -0.002 0.000 0.250 29 T C 0.761 175.418 174.700 -0.072 0.000 1.060 29 T CA 0.115 62.124 62.100 -0.151 0.000 1.013 29 T CB -0.375 68.365 68.868 -0.214 0.000 0.982 29 T HN 0.339 nan 8.240 nan 0.000 0.508 30 N N 0.929 119.605 118.700 -0.041 0.000 2.713 30 N HA -0.170 4.569 4.740 -0.002 0.000 0.251 30 N C 0.193 175.727 175.510 0.039 0.000 1.117 30 N CA 0.040 53.126 53.050 0.059 0.000 0.770 30 N CB -1.413 37.145 38.487 0.119 0.000 1.137 30 N HN 0.794 nan 8.380 nan 0.000 0.566 31 A N 0.818 123.601 122.820 -0.061 0.000 2.445 31 A HA 0.538 4.857 4.320 -0.002 0.000 0.242 31 A C 0.639 178.295 177.584 0.120 0.000 1.075 31 A CA 0.685 52.727 52.037 0.008 0.000 0.777 31 A CB 0.453 19.431 19.000 -0.037 0.000 1.013 31 A HN 0.446 nan 8.150 nan 0.000 0.493 32 S N 1.174 117.001 115.700 0.211 0.000 2.540 32 S HA 0.725 5.194 4.470 -0.002 0.000 0.275 32 S C -1.008 173.714 174.600 0.203 0.000 1.123 32 S CA -0.706 57.679 58.200 0.308 0.000 0.907 32 S CB 1.569 64.906 63.200 0.227 0.000 1.081 32 S HN 1.222 nan 8.310 nan 0.000 0.476 33 Q N 0.692 120.638 119.800 0.243 0.000 2.472 33 Q HA 0.376 4.715 4.340 -0.002 0.000 0.281 33 Q C -0.977 175.101 176.000 0.129 0.000 0.997 33 Q CA -1.129 54.736 55.803 0.104 0.000 0.828 33 Q CB 0.349 29.202 28.738 0.191 0.000 1.443 33 Q HN 0.694 nan 8.270 nan 0.000 0.390 34 W N 0.936 122.396 121.300 0.267 0.000 2.381 34 W HA -0.033 4.626 4.660 -0.003 0.000 0.301 34 W C 0.195 176.897 176.519 0.304 0.000 1.205 34 W CA 0.599 58.105 57.345 0.270 0.000 1.285 34 W CB 0.257 29.812 29.460 0.158 0.000 1.133 34 W HN 0.599 nan 8.180 nan 0.000 0.521 35 E N 0.660 121.093 120.200 0.389 0.000 2.383 35 E HA 0.095 4.443 4.350 -0.002 0.000 0.264 35 E C 0.065 176.648 176.600 -0.029 0.000 1.050 35 E CA -0.479 56.037 56.400 0.193 0.000 0.896 35 E CB 0.326 30.070 29.700 0.073 0.000 0.982 35 E HN -0.079 nan 8.360 nan 0.000 0.424 36 R N 3.576 123.928 120.500 -0.247 0.000 2.449 36 R HA 0.102 4.440 4.340 -0.002 0.000 0.296 36 R C -1.970 173.909 176.300 -0.702 0.000 1.047 36 R CA -1.228 54.348 56.100 -0.874 0.000 1.018 36 R CB 0.172 30.120 30.300 -0.587 0.000 0.962 36 R HN 0.369 nan 8.270 nan 0.000 0.428 37 P HA 0.071 nan 4.420 nan 0.000 0.276 37 P C -0.742 176.228 177.300 -0.550 0.000 1.230 37 P CA -0.307 62.278 63.100 -0.857 0.000 0.776 37 P CB 1.336 32.062 31.700 -1.623 0.000 0.888 52 P HA 0.398 nan 4.420 nan 0.000 0.276 52 P C 0.130 177.568 177.300 0.229 0.000 1.252 52 P CA -0.283 62.891 63.100 0.123 0.000 0.802 52 P CB 1.311 33.035 31.700 0.040 0.000 1.035 53 A N 1.573 124.479 122.820 0.144 0.000 1.930 53 A HA 0.021 4.340 4.320 -0.002 0.000 0.215 53 A C 0.994 178.717 177.584 0.233 0.000 1.176 53 A CA 0.886 53.008 52.037 0.142 0.000 0.632 53 A CB -0.137 18.903 19.000 0.066 0.000 0.819 53 A HN 0.578 nan 8.150 nan 0.000 0.445 54 R N -0.933 119.653 120.500 0.144 0.000 2.686 54 R HA 0.528 4.867 4.340 -0.002 0.000 0.283 54 R C -1.260 174.896 176.300 -0.240 0.000 0.978 54 R CA -0.399 55.717 56.100 0.027 0.000 0.897 54 R CB 2.373 32.661 30.300 -0.019 0.000 1.192 54 R HN 0.239 nan 8.270 nan 0.000 0.457 55 V N -0.867 118.668 119.914 -0.631 0.000 3.001 55 V HA 0.680 4.799 4.120 -0.002 0.000 0.314 55 V C -0.641 175.006 176.094 -0.745 0.000 1.099 55 V CA -1.153 60.694 62.300 -0.756 0.000 0.989 55 V CB 2.169 33.343 31.823 -1.082 0.000 1.040 55 V HN 0.780 nan 8.190 nan 0.000 0.434 56 R N 1.259 121.485 120.500 -0.457 0.000 2.437 56 R HA 0.779 5.118 4.340 -0.002 0.000 0.310 56 R C -1.519 174.682 176.300 -0.165 0.000 0.955 56 R CA -0.190 55.749 56.100 -0.268 0.000 0.851 56 R CB 1.401 31.621 30.300 -0.132 0.000 1.161 56 R HN 0.996 nan 8.270 nan 0.000 0.446 57 C N 1.660 120.988 119.300 0.045 0.000 2.889 57 C HA 0.667 5.126 4.460 -0.002 0.000 0.307 57 C C -0.400 174.724 174.990 0.223 0.000 1.251 57 C CA -0.516 58.579 59.018 0.128 0.000 1.593 57 C CB 2.382 30.275 27.740 0.255 0.000 2.104 57 C HN 0.883 nan 8.230 nan 0.000 0.476 58 S N -0.601 115.200 115.700 0.169 0.000 2.689 58 S HA 0.845 5.314 4.470 -0.002 0.000 0.306 58 S C -0.934 173.978 174.600 0.520 0.000 1.104 58 S CA -0.548 57.850 58.200 0.329 0.000 0.973 58 S CB 1.476 64.846 63.200 0.282 0.000 1.121 58 S HN 1.005 nan 8.310 nan 0.000 0.523 59 H N -1.191 118.213 119.070 0.558 0.000 2.990 59 H HA 0.748 5.303 4.556 -0.002 0.000 0.336 59 H C -1.770 173.875 175.328 0.528 0.000 1.306 59 H CA -1.139 55.312 56.048 0.673 0.000 1.118 59 H CB 0.866 31.034 29.762 0.677 0.000 1.856 59 H HN 0.529 nan 8.280 nan 0.000 0.538 60 L N 2.546 123.859 121.223 0.150 0.000 2.356 60 L HA 0.499 4.837 4.340 -0.002 0.000 0.277 60 L C -1.741 175.047 176.870 -0.135 0.000 0.996 60 L CA -1.269 53.465 54.840 -0.177 0.000 0.822 60 L CB 1.594 43.520 42.059 -0.222 0.000 1.256 60 L HN 0.667 nan 8.230 nan 0.000 0.413 61 L N 6.066 127.138 121.223 -0.252 0.000 2.322 61 L HA 0.662 5.000 4.340 -0.002 0.000 0.281 61 L C -1.296 175.496 176.870 -0.131 0.000 1.014 61 L CA -0.260 54.439 54.840 -0.235 0.000 0.815 61 L CB 1.929 43.835 42.059 -0.255 0.000 1.247 61 L HN 0.342 nan 8.230 nan 0.000 0.421 62 V N 5.521 125.366 119.914 -0.114 0.000 2.378 62 V HA 0.477 4.596 4.120 -0.002 0.000 0.288 62 V C 0.175 176.208 176.094 -0.101 0.000 1.016 62 V CA -0.814 61.453 62.300 -0.056 0.000 0.840 62 V CB 1.346 33.173 31.823 0.006 0.000 0.994 62 V HN 0.745 nan 8.190 nan 0.000 0.431 63 K N 2.960 123.286 120.400 -0.124 0.000 2.098 63 K HA 0.657 4.976 4.320 -0.002 0.000 0.244 63 K C -0.600 175.924 176.600 -0.128 0.000 1.014 63 K CA -0.571 55.592 56.287 -0.207 0.000 0.917 63 K CB 1.157 33.548 32.500 -0.181 0.000 1.072 63 K HN 0.990 nan 8.250 nan 0.000 0.477 64 H N -3.413 115.640 119.070 -0.028 0.000 2.942 64 H HA 0.152 4.707 4.556 -0.002 0.000 0.316 64 H C 0.593 175.916 175.328 -0.008 0.000 1.323 64 H CA -0.606 55.431 56.048 -0.017 0.000 1.144 64 H CB 0.631 30.394 29.762 0.001 0.000 1.866 64 H HN 0.478 nan 8.280 nan 0.000 0.545 65 S N -0.898 114.928 115.700 0.210 0.000 2.419 65 S HA -0.234 4.234 4.470 -0.002 0.000 0.235 65 S C 1.071 175.761 174.600 0.150 0.000 1.019 65 S CA 1.654 59.927 58.200 0.123 0.000 0.982 65 S CB -0.493 62.754 63.200 0.079 0.000 0.789 65 S HN 0.703 nan 8.310 nan 0.000 0.490 66 Q N 1.132 121.141 119.800 0.348 0.000 2.319 66 Q HA 0.286 4.624 4.340 -0.002 0.000 0.202 66 Q C -0.163 175.919 176.000 0.137 0.000 0.896 66 Q CA -0.255 55.699 55.803 0.250 0.000 0.942 66 Q CB 0.362 29.262 28.738 0.270 0.000 1.083 66 Q HN 0.479 nan 8.270 nan 0.000 0.510 67 S N 0.838 116.449 115.700 -0.147 0.000 2.563 67 S HA -0.018 4.450 4.470 -0.002 0.000 0.284 67 S C 1.066 175.630 174.600 -0.061 0.000 1.331 67 S CA -0.174 57.893 58.200 -0.221 0.000 1.047 67 S CB 0.940 63.932 63.200 -0.346 0.000 0.859 67 S HN 0.368 nan 8.310 nan 0.000 0.514 68 R N 1.261 121.742 120.500 -0.031 0.000 2.133 68 R HA -0.085 4.254 4.340 -0.002 0.000 0.247 68 R C 0.715 177.005 176.300 -0.017 0.000 1.151 68 R CA 1.383 57.479 56.100 -0.007 0.000 0.971 68 R CB 0.051 30.352 30.300 0.002 0.000 0.866 68 R HN 0.489 nan 8.270 nan 0.000 0.447 69 R N 0.290 120.769 120.500 -0.035 0.000 2.487 69 R HA 0.233 4.572 4.340 -0.002 0.000 0.288 69 R C -2.438 173.832 176.300 -0.050 0.000 1.394 69 R CA -1.637 54.444 56.100 -0.031 0.000 1.155 69 R CB 1.535 31.823 30.300 -0.021 0.000 1.156 69 R HN -0.007 nan 8.270 nan 0.000 0.553 70 P HA 0.088 nan 4.420 nan 0.000 0.226 70 P C -0.974 176.296 177.300 -0.050 0.000 1.783 70 P CA 0.180 63.246 63.100 -0.056 0.000 0.980 70 P CB 0.509 32.190 31.700 -0.031 0.000 1.967 71 S N 0.149 115.815 115.700 -0.057 0.000 2.542 71 S HA 0.652 5.120 4.470 -0.002 0.000 0.276 71 S C -0.999 173.564 174.600 -0.062 0.000 1.148 71 S CA -0.257 57.913 58.200 -0.051 0.000 0.886 71 S CB 1.180 64.365 63.200 -0.026 0.000 1.109 71 S HN 0.321 nan 8.310 nan 0.000 0.458 72 S N 3.559 119.206 115.700 -0.087 0.000 2.672 72 S HA 0.494 4.963 4.470 -0.002 0.000 0.271 72 S C 0.792 175.335 174.600 -0.096 0.000 1.171 72 S CA -0.548 57.594 58.200 -0.098 0.000 0.817 72 S CB 0.140 63.205 63.200 -0.225 0.000 1.150 72 S HN 1.221 nan 8.310 nan 0.000 0.478 73 W N 1.040 122.329 121.300 -0.019 0.000 2.421 73 W HA 0.001 4.660 4.660 -0.002 0.000 0.270 73 W C 1.107 177.617 176.519 -0.016 0.000 1.233 73 W CA 0.926 58.260 57.345 -0.018 0.000 1.226 73 W CB -0.841 28.605 29.460 -0.024 0.000 1.121 73 W HN 0.674 nan 8.180 nan 0.000 0.579 74 R N 0.487 120.438 120.500 -0.915 0.000 2.173 74 R HA 0.089 4.428 4.340 -0.002 0.000 0.208 74 R C 0.640 176.724 176.300 -0.359 0.000 1.035 74 R CA 0.670 56.248 56.100 -0.870 0.000 1.004 74 R CB 0.059 29.736 30.300 -1.039 0.000 0.917 74 R HN 0.171 nan 8.270 nan 0.000 0.462 75 Q N 0.148 119.790 119.800 -0.264 0.000 2.331 75 Q HA 0.040 4.378 4.340 -0.002 0.000 0.249 75 Q C -0.467 175.472 176.000 -0.102 0.000 0.913 75 Q CA -0.165 55.548 55.803 -0.150 0.000 0.874 75 Q CB 1.955 30.603 28.738 -0.151 0.000 1.384 75 Q HN 0.033 nan 8.270 nan 0.000 0.427 76 E N 3.020 123.185 120.200 -0.058 0.000 2.085 76 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 76 E C -0.212 176.367 176.600 -0.035 0.000 0.994 76 E CA 1.086 57.466 56.400 -0.035 0.000 0.801 76 E CB 0.421 30.111 29.700 -0.017 0.000 0.743 76 E HN 0.319 nan 8.360 nan 0.000 0.453 77 K N 0.815 121.193 120.400 -0.037 0.000 2.535 77 K HA 0.283 4.601 4.320 -0.002 0.000 0.253 77 K C -1.295 175.282 176.600 -0.039 0.000 0.953 77 K CA -0.396 55.873 56.287 -0.030 0.000 0.863 77 K CB 0.863 33.351 32.500 -0.020 0.000 1.111 77 K HN 0.002 nan 8.250 nan 0.000 0.431 78 I N 4.238 124.782 120.570 -0.043 0.000 2.352 78 I HA 0.054 4.223 4.170 -0.002 0.000 0.290 78 I C 1.273 177.378 176.117 -0.019 0.000 1.036 78 I CA -0.086 61.187 61.300 -0.045 0.000 1.336 78 I CB 1.582 39.544 38.000 -0.064 0.000 1.407 78 I HN 0.743 nan 8.210 nan 0.000 0.497 79 T N 2.207 116.753 114.554 -0.013 0.000 3.010 79 T HA 0.129 4.477 4.350 -0.002 0.000 0.257 79 T C 0.795 175.502 174.700 0.013 0.000 1.020 79 T CA -0.574 61.526 62.100 0.001 0.000 0.938 79 T CB -0.013 68.851 68.868 -0.006 0.000 1.049 79 T HN 0.600 nan 8.240 nan 0.000 0.522 80 R N 2.317 122.825 120.500 0.012 0.000 2.679 80 R HA 0.347 4.685 4.340 -0.002 0.000 0.268 80 R C 0.303 176.630 176.300 0.045 0.000 1.044 80 R CA -0.133 55.977 56.100 0.016 0.000 1.105 80 R CB -0.443 29.859 30.300 0.004 0.000 0.989 80 R HN 0.238 nan 8.270 nan 0.000 0.447 81 T N -1.150 113.414 114.554 0.016 0.000 2.860 81 T HA 0.060 4.409 4.350 -0.002 0.000 0.299 81 T C 1.120 175.804 174.700 -0.027 0.000 1.045 81 T CA -0.567 61.532 62.100 -0.002 0.000 1.071 81 T CB 1.274 70.127 68.868 -0.024 0.000 0.985 81 T HN 0.810 nan 8.240 nan 0.000 0.537 82 K N 0.565 120.861 120.400 -0.172 0.000 2.059 82 K HA -0.279 4.040 4.320 -0.002 0.000 0.212 82 K C 2.202 178.747 176.600 -0.093 0.000 1.050 82 K CA 2.263 58.346 56.287 -0.341 0.000 0.927 82 K CB -0.276 31.936 32.500 -0.481 0.000 0.714 82 K HN 0.898 nan 8.250 nan 0.000 0.447 83 E N 0.426 120.590 120.200 -0.060 0.000 2.058 83 E HA -0.238 4.110 4.350 -0.002 0.000 0.194 83 E C 1.746 178.330 176.600 -0.027 0.000 0.997 83 E CA 1.666 58.051 56.400 -0.025 0.000 0.801 83 E CB 0.040 29.722 29.700 -0.030 0.000 0.746 83 E HN 0.390 nan 8.360 nan 0.000 0.450 84 E N -0.076 120.103 120.200 -0.034 0.000 2.106 84 E HA -0.165 4.183 4.350 -0.002 0.000 0.192 84 E C 1.983 178.550 176.600 -0.054 0.000 0.984 84 E CA 0.875 57.248 56.400 -0.045 0.000 0.806 84 E CB -0.115 29.563 29.700 -0.037 0.000 0.750 84 E HN 0.390 nan 8.360 nan 0.000 0.458 85 A N 1.037 123.845 122.820 -0.021 0.000 1.902 85 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 85 A C 2.149 179.701 177.584 -0.053 0.000 1.181 85 A CA 1.145 53.174 52.037 -0.013 0.000 0.623 85 A CB -0.574 18.485 19.000 0.098 0.000 0.818 85 A HN 0.256 nan 8.150 nan 0.000 0.443 86 L N 0.370 121.578 121.223 -0.026 0.000 2.083 86 L HA -0.169 4.169 4.340 -0.002 0.000 0.209 86 L C 2.367 179.196 176.870 -0.069 0.000 1.083 86 L CA 2.700 57.524 54.840 -0.027 0.000 0.752 86 L CB -0.589 41.511 42.059 0.069 0.000 0.899 86 L HN 0.653 nan 8.230 nan 0.000 0.433 87 E N -0.543 119.608 120.200 -0.081 0.000 2.110 87 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 87 E C 2.170 178.641 176.600 -0.216 0.000 0.988 87 E CA 1.549 57.878 56.400 -0.117 0.000 0.804 87 E CB -0.265 29.379 29.700 -0.094 0.000 0.745 87 E HN 0.616 nan 8.360 nan 0.000 0.458 88 L N 0.688 121.747 121.223 -0.274 0.000 2.027 88 L HA -0.182 4.157 4.340 -0.002 0.000 0.206 88 L C 2.680 179.129 176.870 -0.702 0.000 1.074 88 L CA 0.606 55.127 54.840 -0.532 0.000 0.745 88 L CB -0.355 41.438 42.059 -0.444 0.000 0.898 88 L HN 0.268 nan 8.230 nan 0.000 0.433 89 I N 0.359 120.726 120.570 -0.337 0.000 2.151 89 I HA -0.324 3.844 4.170 -0.002 0.000 0.243 89 I C 2.262 178.308 176.117 -0.118 0.000 1.080 89 I CA 1.605 62.817 61.300 -0.146 0.000 1.339 89 I CB -1.202 36.759 38.000 -0.065 0.000 1.039 89 I HN 0.402 nan 8.210 nan 0.000 0.409 90 N N 1.117 119.743 118.700 -0.123 0.000 2.104 90 N HA -0.130 4.608 4.740 -0.002 0.000 0.190 90 N C 1.949 177.405 175.510 -0.090 0.000 1.024 90 N CA 1.585 54.592 53.050 -0.072 0.000 0.853 90 N CB -0.748 37.703 38.487 -0.060 0.000 1.008 90 N HN 0.439 nan 8.380 nan 0.000 0.424 91 G N -0.255 108.426 108.800 -0.198 0.000 2.418 91 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.217 91 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.217 91 G C 1.389 176.247 174.900 -0.069 0.000 1.158 91 G CA 0.457 45.449 45.100 -0.180 0.000 0.771 91 G HN 0.397 nan 8.290 nan 0.000 0.545 92 Y N 0.247 120.520 120.300 -0.045 0.000 2.200 92 Y HA -0.003 4.546 4.550 -0.002 0.000 0.290 92 Y C 2.805 178.721 175.900 0.026 0.000 1.137 92 Y CA 0.218 58.305 58.100 -0.021 0.000 1.163 92 Y CB -0.139 38.300 38.460 -0.034 0.000 0.988 92 Y HN 0.091 nan 8.280 nan 0.000 0.518 93 I N 0.328 121.006 120.570 0.182 0.000 2.208 93 I HA -0.380 3.789 4.170 -0.002 0.000 0.245 93 I C 2.332 178.517 176.117 0.114 0.000 1.097 93 I CA 1.521 62.908 61.300 0.144 0.000 1.363 93 I CB -0.432 37.630 38.000 0.104 0.000 1.051 93 I HN 0.371 nan 8.210 nan 0.000 0.413 94 Q N 0.540 120.387 119.800 0.079 0.000 2.061 94 Q HA -0.240 4.099 4.340 -0.002 0.000 0.204 94 Q C 2.226 178.276 176.000 0.083 0.000 0.984 94 Q CA 1.519 57.361 55.803 0.066 0.000 0.846 94 Q CB -0.123 28.636 28.738 0.036 0.000 0.902 94 Q HN 0.492 nan 8.270 nan 0.000 0.421 95 K N 0.273 120.733 120.400 0.099 0.000 2.097 95 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 95 K C 2.024 178.691 176.600 0.111 0.000 1.050 95 K CA 0.943 57.292 56.287 0.104 0.000 0.938 95 K CB -0.045 32.530 32.500 0.126 0.000 0.718 95 K HN 0.202 nan 8.250 nan 0.000 0.442 96 I N 1.317 121.967 120.570 0.133 0.000 2.202 96 I HA -0.259 3.909 4.170 -0.002 0.000 0.242 96 I C 2.161 178.352 176.117 0.123 0.000 1.091 96 I CA 1.339 62.725 61.300 0.143 0.000 1.368 96 I CB -0.093 38.024 38.000 0.195 0.000 1.058 96 I HN 0.079 nan 8.210 nan 0.000 0.410 97 K N 0.535 121.005 120.400 0.116 0.000 2.148 97 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 97 K C 2.182 178.837 176.600 0.091 0.000 1.050 97 K CA 1.705 58.054 56.287 0.102 0.000 0.942 97 K CB -0.188 32.371 32.500 0.098 0.000 0.724 97 K HN 0.377 nan 8.250 nan 0.000 0.446 98 S N -0.341 115.410 115.700 0.085 0.000 2.515 98 S HA -0.008 4.461 4.470 -0.002 0.000 0.231 98 S C 1.519 176.160 174.600 0.069 0.000 0.987 98 S CA 0.776 59.021 58.200 0.074 0.000 0.936 98 S CB -0.118 63.122 63.200 0.066 0.000 0.766 98 S HN 0.459 nan 8.310 nan 0.000 0.528 99 G N 1.128 109.973 108.800 0.076 0.000 2.159 99 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.256 99 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.256 99 G C 0.512 175.451 174.900 0.064 0.000 0.977 99 G CA 0.526 45.668 45.100 0.069 0.000 0.652 99 G HN 0.600 nan 8.290 nan 0.000 0.531 100 E N -0.305 119.936 120.200 0.068 0.000 2.152 100 E HA -0.012 4.337 4.350 -0.002 0.000 0.192 100 E C 0.495 177.136 176.600 0.067 0.000 0.983 100 E CA 1.029 57.467 56.400 0.063 0.000 0.818 100 E CB 0.066 29.803 29.700 0.063 0.000 0.758 100 E HN 0.520 nan 8.360 nan 0.000 0.467 101 E N 1.123 121.369 120.200 0.078 0.000 2.367 101 E HA 0.154 4.502 4.350 -0.002 0.000 0.273 101 E C -1.335 175.314 176.600 0.081 0.000 0.903 101 E CA -0.642 55.803 56.400 0.075 0.000 0.764 101 E CB 1.759 31.510 29.700 0.085 0.000 1.252 101 E HN 0.168 nan 8.360 nan 0.000 0.446 102 D N -0.408 120.035 120.400 0.071 0.000 2.277 102 D HA 0.116 4.755 4.640 -0.002 0.000 0.250 102 D C 0.906 177.274 176.300 0.114 0.000 1.032 102 D CA -0.656 53.406 54.000 0.104 0.000 0.947 102 D CB 0.676 41.537 40.800 0.102 0.000 1.159 102 D HN 0.352 nan 8.370 nan 0.000 0.460 103 F N 0.641 120.613 119.950 0.036 0.000 2.087 103 F HA -0.236 4.290 4.527 -0.002 0.000 0.299 103 F C 1.834 177.642 175.800 0.013 0.000 1.100 103 F CA 1.889 59.909 58.000 0.034 0.000 1.226 103 F CB 0.041 39.069 39.000 0.045 0.000 0.983 103 F HN 0.396 nan 8.300 nan 0.000 0.479 104 E N -0.518 119.789 120.200 0.178 0.000 2.150 104 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 104 E C 2.389 178.951 176.600 -0.063 0.000 0.985 104 E CA 1.208 57.665 56.400 0.095 0.000 0.814 104 E CB -0.332 29.448 29.700 0.133 0.000 0.752 104 E HN 0.375 nan 8.360 nan 0.000 0.466 105 S N -0.255 115.410 115.700 -0.059 0.000 2.395 105 S HA -0.009 4.460 4.470 -0.002 0.000 0.225 105 S C 1.805 176.301 174.600 -0.174 0.000 1.027 105 S CA 0.449 58.594 58.200 -0.092 0.000 0.965 105 S CB -0.067 63.108 63.200 -0.041 0.000 0.812 105 S HN 0.183 nan 8.310 nan 0.000 0.482 106 L N 1.123 122.230 121.223 -0.194 0.000 2.109 106 L HA 0.069 4.408 4.340 -0.002 0.000 0.207 106 L C 3.068 179.727 176.870 -0.351 0.000 1.086 106 L CA 1.046 55.741 54.840 -0.241 0.000 0.760 106 L CB -0.767 41.109 42.059 -0.304 0.000 0.910 106 L HN 0.428 nan 8.230 nan 0.000 0.437 107 A N -0.240 122.307 122.820 -0.456 0.000 1.902 107 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 107 A C 2.525 179.999 177.584 -0.184 0.000 1.181 107 A CA 2.061 53.869 52.037 -0.381 0.000 0.623 107 A CB -0.576 18.149 19.000 -0.458 0.000 0.818 107 A HN 0.364 nan 8.150 nan 0.000 0.443 108 S N -0.170 115.421 115.700 -0.182 0.000 2.368 108 S HA -0.214 4.254 4.470 -0.002 0.000 0.225 108 S C 2.096 176.612 174.600 -0.140 0.000 1.030 108 S CA 1.725 59.835 58.200 -0.150 0.000 0.999 108 S CB -0.326 62.780 63.200 -0.156 0.000 0.844 108 S HN 0.733 nan 8.310 nan 0.000 0.459 109 Q N -0.803 118.794 119.800 -0.338 0.000 2.187 109 Q HA 0.120 4.458 4.340 -0.002 0.000 0.199 109 Q C 0.890 176.536 176.000 -0.589 0.000 0.957 109 Q CA 1.050 56.482 55.803 -0.618 0.000 0.857 109 Q CB 0.011 27.928 28.738 -1.369 0.000 0.929 109 Q HN 0.608 nan 8.270 nan 0.000 0.453 110 F N -1.330 118.589 119.950 -0.051 0.000 2.817 110 F HA 0.239 4.765 4.527 -0.002 0.000 0.333 110 F C 0.678 176.407 175.800 -0.119 0.000 1.085 110 F CA -0.650 57.270 58.000 -0.133 0.000 1.170 110 F CB 0.922 39.747 39.000 -0.291 0.000 1.066 110 F HN -0.228 nan 8.300 nan 0.000 0.564 111 S N 1.032 116.776 115.700 0.073 0.000 2.549 111 S HA 0.001 4.469 4.470 -0.002 0.000 0.283 111 S C 0.873 175.522 174.600 0.081 0.000 1.320 111 S CA -0.292 57.926 58.200 0.030 0.000 1.058 111 S CB 0.368 63.548 63.200 -0.035 0.000 0.882 111 S HN 0.167 nan 8.310 nan 0.000 0.498 112 D N 2.570 122.943 120.400 -0.043 0.000 2.328 112 D HA 0.084 4.722 4.640 -0.002 0.000 0.226 112 D C 0.379 176.698 176.300 0.031 0.000 1.066 112 D CA 0.161 54.091 54.000 -0.118 0.000 0.861 112 D CB -0.096 40.614 40.800 -0.150 0.000 0.912 112 D HN 0.419 nan 8.370 nan 0.000 0.521 113 C N 1.247 120.618 119.300 0.119 0.000 2.405 113 C HA 0.219 4.678 4.460 -0.002 0.000 0.365 113 C C 2.285 177.464 174.990 0.315 0.000 1.233 113 C CA -0.332 58.799 59.018 0.190 0.000 2.230 113 C CB 0.673 28.519 27.740 0.176 0.000 2.443 113 C HN 0.319 nan 8.230 nan 0.000 0.556 114 S N 2.545 118.391 115.700 0.243 0.000 2.469 114 S HA -0.148 4.320 4.470 -0.002 0.000 0.238 114 S C 1.648 176.235 174.600 -0.022 0.000 0.998 114 S CA 1.347 59.604 58.200 0.094 0.000 0.957 114 S CB -0.621 62.615 63.200 0.060 0.000 0.764 114 S HN 1.174 nan 8.310 nan 0.000 0.514 115 S N 2.187 117.929 115.700 0.070 0.000 2.493 115 S HA 0.069 4.538 4.470 -0.002 0.000 0.243 115 S C 1.937 176.553 174.600 0.026 0.000 0.991 115 S CA 0.629 58.872 58.200 0.071 0.000 0.957 115 S CB -0.808 62.504 63.200 0.188 0.000 0.756 115 S HN 0.768 nan 8.310 nan 0.000 0.521 116 A N 2.593 125.416 122.820 0.005 0.000 1.958 116 A HA -0.193 4.126 4.320 -0.002 0.000 0.221 116 A C 2.176 179.652 177.584 -0.180 0.000 1.178 116 A CA 1.781 53.786 52.037 -0.054 0.000 0.642 116 A CB -0.541 18.486 19.000 0.046 0.000 0.816 116 A HN 0.441 nan 8.150 nan 0.000 0.453 117 K N -0.372 119.865 120.400 -0.272 0.000 2.362 117 K HA 0.083 4.401 4.320 -0.002 0.000 0.200 117 K C 1.217 177.733 176.600 -0.140 0.000 1.046 117 K CA 1.043 57.168 56.287 -0.270 0.000 0.952 117 K CB -0.584 31.734 32.500 -0.305 0.000 0.753 117 K HN 0.471 nan 8.250 nan 0.000 0.466 118 A N 0.969 123.745 122.820 -0.073 0.000 2.827 118 A HA 0.217 4.536 4.320 -0.002 0.000 0.300 118 A C -0.203 177.394 177.584 0.021 0.000 1.237 118 A CA -0.457 51.568 52.037 -0.021 0.000 0.964 118 A CB -0.317 18.687 19.000 0.007 0.000 1.143 118 A HN 0.318 nan 8.150 nan 0.000 0.554 119 R N -1.436 119.063 120.500 -0.001 0.000 3.758 119 R HA -0.255 4.084 4.340 -0.002 0.000 0.299 119 R C 1.103 177.483 176.300 0.133 0.000 1.182 119 R CA 0.727 56.850 56.100 0.038 0.000 0.809 119 R CB -2.480 27.857 30.300 0.062 0.000 1.249 119 R HN 1.740 nan 8.270 nan 0.000 0.497 120 G N 0.123 108.997 108.800 0.123 0.000 2.176 120 G HA2 -0.365 3.593 3.960 -0.002 0.000 0.253 120 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.253 120 G C -0.075 175.021 174.900 0.327 0.000 0.979 120 G CA 0.301 45.547 45.100 0.244 0.000 0.641 120 G HN 0.570 nan 8.290 nan 0.000 0.530 121 D N 0.251 120.785 120.400 0.224 0.000 2.417 121 D HA 0.374 5.013 4.640 -0.002 0.000 0.250 121 D C 1.599 178.009 176.300 0.184 0.000 1.166 121 D CA -0.038 54.078 54.000 0.193 0.000 0.881 121 D CB 0.298 41.170 40.800 0.120 0.000 1.164 121 D HN 0.173 nan 8.370 nan 0.000 0.467 122 L N 3.006 124.354 121.223 0.208 0.000 2.616 122 L HA 0.344 4.683 4.340 -0.002 0.000 0.229 122 L C 1.470 178.445 176.870 0.176 0.000 1.110 122 L CA 0.175 55.115 54.840 0.168 0.000 0.884 122 L CB -0.648 41.496 42.059 0.142 0.000 1.115 122 L HN 0.751 nan 8.230 nan 0.000 0.481 123 G N 0.611 109.508 108.800 0.162 0.000 2.741 123 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.222 123 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.222 123 G C -0.279 174.725 174.900 0.173 0.000 1.364 123 G CA -0.424 44.755 45.100 0.132 0.000 0.866 123 G HN 0.395 nan 8.290 nan 0.000 0.555 124 A N -0.439 122.443 122.820 0.103 0.000 2.293 124 A HA 1.046 5.364 4.320 -0.002 0.000 0.302 124 A C -0.165 177.510 177.584 0.152 0.000 1.119 124 A CA 0.672 52.709 52.037 0.000 0.000 0.823 124 A CB 0.524 19.498 19.000 -0.044 0.000 1.097 124 A HN 2.197 nan 8.150 nan 0.000 0.491 125 F N -0.650 119.330 119.950 0.051 0.000 2.713 125 F HA 0.743 5.269 4.527 -0.001 0.000 0.311 125 F C -0.085 175.838 175.800 0.205 0.000 1.141 125 F CA -0.486 57.577 58.000 0.105 0.000 0.939 125 F CB 0.947 40.012 39.000 0.109 0.000 1.325 125 F HN 0.669 nan 8.300 nan 0.000 0.453 126 S N 0.210 116.175 115.700 0.443 0.000 2.726 126 S HA 0.680 5.149 4.470 -0.002 0.000 0.308 126 S C -0.550 174.275 174.600 0.376 0.000 1.115 126 S CA -1.236 57.198 58.200 0.390 0.000 0.965 126 S CB 1.595 64.906 63.200 0.186 0.000 1.145 126 S HN 0.832 nan 8.310 nan 0.000 0.532 127 R N -0.325 120.175 120.500 0.000 0.000 2.734 127 R HA 0.433 4.771 4.340 -0.002 0.000 0.266 127 R C 1.326 177.632 176.300 0.010 0.000 1.044 127 R CA 1.057 57.088 56.100 -0.114 0.000 1.128 127 R CB -0.032 30.050 30.300 -0.364 0.000 1.010 127 R HN 1.252 nan 8.270 nan 0.000 0.461 128 G N 0.947 109.761 108.800 0.023 0.000 2.195 128 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.224 128 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.224 128 G C 0.677 175.600 174.900 0.039 0.000 0.990 128 G CA 0.217 45.331 45.100 0.023 0.000 0.639 128 G HN 0.627 nan 8.290 nan 0.000 0.514 129 Q N -0.884 118.958 119.800 0.070 0.000 2.390 129 Q HA 0.413 4.752 4.340 -0.002 0.000 0.216 129 Q C 1.243 177.209 176.000 -0.056 0.000 0.916 129 Q CA 0.416 56.233 55.803 0.024 0.000 0.911 129 Q CB 0.309 29.087 28.738 0.066 0.000 1.035 129 Q HN 0.455 nan 8.270 nan 0.000 0.541 130 M N 0.918 120.475 119.600 -0.073 0.000 2.573 130 M HA 0.250 4.729 4.480 -0.002 0.000 0.309 130 M C -0.178 176.090 176.300 -0.054 0.000 1.202 130 M CA -0.488 54.715 55.300 -0.163 0.000 0.975 130 M CB 0.984 33.432 32.600 -0.254 0.000 1.600 130 M HN 0.044 nan 8.290 nan 0.000 0.479 131 Q N 0.623 120.382 119.800 -0.069 0.000 2.326 131 Q HA -0.127 4.211 4.340 -0.002 0.000 0.314 131 Q C 0.618 176.662 176.000 0.073 0.000 1.091 131 Q CA 0.455 56.263 55.803 0.009 0.000 0.974 131 Q CB 0.526 29.274 28.738 0.016 0.000 1.220 131 Q HN 0.408 nan 8.270 nan 0.000 0.398 132 K N 3.174 123.615 120.400 0.068 0.000 2.057 132 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 132 K C -1.014 175.645 176.600 0.098 0.000 1.049 132 K CA 1.556 57.889 56.287 0.076 0.000 0.931 132 K CB -0.731 31.801 32.500 0.053 0.000 0.714 132 K HN 0.416 nan 8.250 nan 0.000 0.440 133 P HA -0.086 nan 4.420 nan 0.000 0.219 133 P C 0.955 178.311 177.300 0.093 0.000 1.150 133 P CA 0.868 64.032 63.100 0.107 0.000 0.814 133 P CB -0.003 31.780 31.700 0.140 0.000 0.787 134 F N 0.984 120.899 119.950 -0.058 0.000 2.113 134 F HA -0.118 4.407 4.527 -0.002 0.000 0.297 134 F C 2.380 178.181 175.800 0.001 0.000 1.103 134 F CA 1.478 59.399 58.000 -0.131 0.000 1.248 134 F CB -0.278 38.546 39.000 -0.294 0.000 0.999 134 F HN -0.125 nan 8.300 nan 0.000 0.475 135 E N 0.008 120.370 120.200 0.270 0.000 2.051 135 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 135 E C 1.778 178.567 176.600 0.315 0.000 0.991 135 E CA 1.699 58.319 56.400 0.366 0.000 0.799 135 E CB -0.243 29.631 29.700 0.291 0.000 0.748 135 E HN 0.352 nan 8.360 nan 0.000 0.449 136 D N 0.421 120.919 120.400 0.162 0.000 2.104 136 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 136 D C 1.860 178.202 176.300 0.071 0.000 0.994 136 D CA 1.622 55.690 54.000 0.113 0.000 0.830 136 D CB -0.448 40.389 40.800 0.061 0.000 0.959 136 D HN 0.327 nan 8.370 nan 0.000 0.452 137 A N 0.514 123.327 122.820 -0.011 0.000 1.877 137 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 137 A C 2.459 179.974 177.584 -0.114 0.000 1.186 137 A CA 2.128 54.105 52.037 -0.100 0.000 0.620 137 A CB -0.743 18.152 19.000 -0.175 0.000 0.822 137 A HN 0.179 nan 8.150 nan 0.000 0.443 138 S N -0.885 114.737 115.700 -0.130 0.000 2.365 138 S HA -0.166 4.302 4.470 -0.002 0.000 0.225 138 S C 1.509 176.002 174.600 -0.178 0.000 1.039 138 S CA 1.745 59.859 58.200 -0.144 0.000 1.033 138 S CB -0.523 62.715 63.200 0.063 0.000 0.887 138 S HN 0.545 nan 8.310 nan 0.000 0.447 139 F N 0.942 120.872 119.950 -0.034 0.000 2.661 139 F HA 0.226 4.751 4.527 -0.003 0.000 0.298 139 F C 2.114 177.884 175.800 -0.050 0.000 1.137 139 F CA 0.411 58.385 58.000 -0.042 0.000 1.454 139 F CB -0.154 38.840 39.000 -0.009 0.000 1.103 139 F HN 0.185 nan 8.300 nan 0.000 0.577 140 A N -0.448 122.407 122.820 0.058 0.000 2.147 140 A HA 0.223 4.542 4.320 -0.002 0.000 0.211 140 A C 0.971 178.543 177.584 -0.019 0.000 1.160 140 A CA -0.062 51.974 52.037 -0.001 0.000 0.781 140 A CB -0.427 18.521 19.000 -0.086 0.000 0.842 140 A HN 0.144 nan 8.150 nan 0.000 0.475 141 L N 0.962 122.152 121.223 -0.055 0.000 2.426 141 L HA 0.229 4.568 4.340 -0.002 0.000 0.271 141 L C 0.463 177.315 176.870 -0.029 0.000 1.169 141 L CA -0.410 54.407 54.840 -0.039 0.000 0.836 141 L CB 0.464 42.467 42.059 -0.092 0.000 1.112 141 L HN 0.272 nan 8.230 nan 0.000 0.465 142 R N 0.760 121.270 120.500 0.015 0.000 2.560 142 R HA 0.235 4.574 4.340 -0.002 0.000 0.270 142 R C -0.117 176.152 176.300 -0.051 0.000 1.074 142 R CA -0.393 55.699 56.100 -0.013 0.000 1.140 142 R CB 0.512 30.820 30.300 0.012 0.000 1.073 142 R HN 0.489 nan 8.270 nan 0.000 0.527 143 T N 1.432 115.947 114.554 -0.066 0.000 2.905 143 T HA 0.212 4.561 4.350 -0.002 0.000 0.299 143 T C 1.298 175.961 174.700 -0.062 0.000 1.024 143 T CA 1.632 63.684 62.100 -0.080 0.000 1.151 143 T CB 0.437 69.262 68.868 -0.072 0.000 0.987 143 T HN 0.815 nan 8.240 nan 0.000 0.535 144 G N 2.905 111.662 108.800 -0.072 0.000 2.241 144 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.244 144 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.244 144 G C 0.065 174.933 174.900 -0.053 0.000 0.998 144 G CA 0.121 45.186 45.100 -0.059 0.000 0.621 144 G HN 0.695 nan 8.290 nan 0.000 0.519 145 E N 0.137 120.309 120.200 -0.046 0.000 2.283 145 E HA 0.636 4.984 4.350 -0.002 0.000 0.271 145 E C -0.013 176.560 176.600 -0.046 0.000 1.031 145 E CA -0.631 55.762 56.400 -0.012 0.000 0.868 145 E CB 0.850 30.568 29.700 0.030 0.000 1.094 145 E HN 0.358 nan 8.360 nan 0.000 0.401 146 M N 2.150 121.743 119.600 -0.012 0.000 2.436 146 M HA 0.239 4.717 4.480 -0.002 0.000 0.331 146 M C -0.203 176.106 176.300 0.014 0.000 1.135 146 M CA -0.451 54.836 55.300 -0.023 0.000 0.987 146 M CB 1.521 34.129 32.600 0.014 0.000 1.687 146 M HN 0.537 nan 8.290 nan 0.000 0.445 147 S N 2.800 118.500 115.700 -0.001 0.000 2.655 147 S HA 0.698 5.166 4.470 -0.002 0.000 0.265 147 S C 0.387 175.016 174.600 0.048 0.000 1.240 147 S CA -0.365 57.833 58.200 -0.003 0.000 0.986 147 S CB 0.981 64.157 63.200 -0.039 0.000 0.985 147 S HN 0.872 nan 8.310 nan 0.000 0.562 148 G N -0.125 108.701 108.800 0.042 0.000 2.504 148 G HA2 0.505 4.464 3.960 -0.002 0.000 0.257 148 G HA3 0.505 4.464 3.960 -0.002 0.000 0.257 148 G C -2.897 172.044 174.900 0.069 0.000 1.451 148 G CA -1.740 43.401 45.100 0.068 0.000 1.059 148 G HN 0.611 nan 8.290 nan 0.000 0.550 149 P HA 0.267 nan 4.420 nan 0.000 0.265 149 P C -0.651 176.652 177.300 0.004 0.000 1.222 149 P CA -0.055 63.030 63.100 -0.025 0.000 0.767 149 P CB 1.059 32.722 31.700 -0.061 0.000 0.801 150 V N 5.837 125.751 119.914 -0.000 0.000 2.448 150 V HA 0.396 4.515 4.120 -0.002 0.000 0.295 150 V C -0.215 175.967 176.094 0.147 0.000 1.025 150 V CA -0.390 61.985 62.300 0.126 0.000 0.859 150 V CB 0.804 32.671 31.823 0.073 0.000 0.988 150 V HN 0.321 nan 8.190 nan 0.000 0.431 151 F N 3.144 123.221 119.950 0.212 0.000 2.420 151 F HA 0.713 5.239 4.527 -0.002 0.000 0.342 151 F C 0.720 176.664 175.800 0.240 0.000 1.113 151 F CA -0.288 57.854 58.000 0.238 0.000 1.059 151 F CB 2.104 41.198 39.000 0.156 0.000 1.128 151 F HN 0.598 nan 8.300 nan 0.000 0.475 152 T N -2.134 112.681 114.554 0.435 0.000 2.838 152 T HA 0.301 4.649 4.350 -0.002 0.000 0.292 152 T C 0.338 175.198 174.700 0.267 0.000 1.113 152 T CA -0.840 61.454 62.100 0.323 0.000 1.008 152 T CB 1.560 70.637 68.868 0.347 0.000 1.259 152 T HN 0.340 nan 8.240 nan 0.000 0.520 153 D N 0.646 121.154 120.400 0.181 0.000 2.309 153 D HA -0.023 4.616 4.640 -0.002 0.000 0.212 153 D C 1.983 178.328 176.300 0.075 0.000 0.968 153 D CA 1.003 55.078 54.000 0.126 0.000 0.882 153 D CB -0.228 40.622 40.800 0.084 0.000 0.918 153 D HN 0.517 nan 8.370 nan 0.000 0.503 154 S N -0.607 115.150 115.700 0.095 0.000 2.428 154 S HA 0.256 4.725 4.470 -0.002 0.000 0.230 154 S C 1.338 175.867 174.600 -0.117 0.000 1.014 154 S CA 0.704 58.906 58.200 0.003 0.000 0.957 154 S CB 0.585 63.810 63.200 0.042 0.000 0.784 154 S HN 0.520 nan 8.310 nan 0.000 0.499 155 G N 0.524 109.293 108.800 -0.051 0.000 2.366 155 G HA2 0.187 4.146 3.960 -0.002 0.000 0.190 155 G HA3 0.187 4.146 3.960 -0.002 0.000 0.190 155 G C -1.788 173.100 174.900 -0.020 0.000 1.299 155 G CA -0.943 44.068 45.100 -0.149 0.000 1.056 155 G HN 0.184 nan 8.290 nan 0.000 0.468 156 I N 1.935 122.422 120.570 -0.139 0.000 2.406 156 I HA 0.450 4.618 4.170 -0.002 0.000 0.290 156 I C -0.342 175.692 176.117 -0.139 0.000 0.999 156 I CA -0.789 60.394 61.300 -0.195 0.000 1.124 156 I CB 1.732 39.540 38.000 -0.321 0.000 1.289 156 I HN 0.435 nan 8.210 nan 0.000 0.441 157 H N 6.113 125.202 119.070 0.031 0.000 2.616 157 H HA 0.603 5.157 4.556 -0.002 0.000 0.353 157 H C -0.795 174.619 175.328 0.143 0.000 1.170 157 H CA -0.841 55.320 56.048 0.188 0.000 1.212 157 H CB 2.942 32.959 29.762 0.424 0.000 1.653 157 H HN 0.365 nan 8.280 nan 0.000 0.537 158 I N 2.910 123.694 120.570 0.358 0.000 2.378 158 I HA 0.253 4.422 4.170 -0.002 0.000 0.291 158 I C -0.197 176.173 176.117 0.422 0.000 0.992 158 I CA -0.377 61.121 61.300 0.330 0.000 1.154 158 I CB 1.379 39.603 38.000 0.375 0.000 1.315 158 I HN 0.236 nan 8.210 nan 0.000 0.448 159 I N 6.786 127.482 120.570 0.209 0.000 2.404 159 I HA 0.402 4.571 4.170 -0.002 0.000 0.293 159 I C -0.877 175.187 176.117 -0.089 0.000 0.992 159 I CA -0.838 60.507 61.300 0.074 0.000 1.149 159 I CB 2.061 39.923 38.000 -0.230 0.000 1.315 159 I HN 0.344 nan 8.210 nan 0.000 0.446 160 L N 6.709 127.783 121.223 -0.247 0.000 2.325 160 L HA 0.488 4.827 4.340 -0.002 0.000 0.281 160 L C -0.186 176.544 176.870 -0.233 0.000 1.004 160 L CA -0.308 54.301 54.840 -0.384 0.000 0.823 160 L CB 1.332 42.849 42.059 -0.903 0.000 1.236 160 L HN 0.558 nan 8.230 nan 0.000 0.415 161 R N 2.350 122.740 120.500 -0.183 0.000 2.267 161 R HA 0.298 4.637 4.340 -0.002 0.000 0.319 161 R C 0.407 176.617 176.300 -0.150 0.000 1.067 161 R CA 0.718 56.717 56.100 -0.169 0.000 0.936 161 R CB 0.740 30.932 30.300 -0.180 0.000 1.006 161 R HN 0.894 nan 8.270 nan 0.000 0.452 162 T N -0.223 114.250 114.554 -0.135 0.000 2.990 162 T HA 0.236 4.585 4.350 -0.002 0.000 0.250 162 T C 0.218 174.859 174.700 -0.097 0.000 1.041 162 T CA -0.041 61.996 62.100 -0.105 0.000 1.010 162 T CB 0.350 69.173 68.868 -0.075 0.000 1.003 162 T HN 0.622 nan 8.240 nan 0.000 0.499 163 E N 0.000 120.123 120.200 -0.128 0.000 2.725 163 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 163 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 163 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440