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 2z2e_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIFSKcELAR KLKSMGMDGF HGYSLANWVc MAEYESNFNT QAFQGRQSQG DATA SEQUENCE SSDYGIFQLN SKWWcKSQSH SSANAcNIMc SKFLDDNIDD DIAcAKRVVK DATA SEQUENCE DPQGMSAWVA WVKHcKGKDL SKYLAScNL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 1 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 2 I N 4.040 124.587 120.570 -0.038 0.000 2.521 2 I HA 0.274 4.445 4.170 0.002 0.000 0.277 2 I C -0.404 175.720 176.117 0.012 0.000 1.054 2 I CA -0.697 60.641 61.300 0.063 0.000 1.117 2 I CB 0.446 38.486 38.000 0.067 0.000 1.217 2 I HN 0.372 nan 8.210 nan 0.000 0.469 3 F N 3.183 123.127 119.950 -0.010 0.000 2.490 3 F HA 0.175 4.704 4.527 0.002 0.000 0.336 3 F C 1.542 177.209 175.800 -0.221 0.000 1.178 3 F CA 0.349 58.290 58.000 -0.099 0.000 1.301 3 F CB 0.768 39.710 39.000 -0.097 0.000 1.175 3 F HN 0.538 nan 8.300 nan 0.000 0.593 4 S N 1.257 116.866 115.700 -0.151 0.000 2.730 4 S HA 0.313 4.784 4.470 0.002 0.000 0.284 4 S C 0.991 175.183 174.600 -0.680 0.000 1.153 4 S CA -0.617 57.386 58.200 -0.327 0.000 0.995 4 S CB 1.517 64.610 63.200 -0.177 0.000 1.058 4 S HN 0.751 nan 8.310 nan 0.000 0.552 5 K N -0.232 119.730 120.400 -0.730 0.000 1.984 5 K HA -0.080 4.241 4.320 0.002 0.000 0.209 5 K C 2.039 178.432 176.600 -0.344 0.000 1.046 5 K CA 1.815 57.657 56.287 -0.742 0.000 0.934 5 K CB -0.943 31.299 32.500 -0.431 0.000 0.717 5 K HN 0.750 nan 8.250 nan 0.000 0.438 6 c N 1.570 120.035 118.600 -0.225 0.000 2.419 6 c HA -0.042 4.529 4.570 0.002 0.000 0.281 6 c C 2.582 176.628 174.090 -0.073 0.000 1.336 6 c CA 0.884 57.140 56.329 -0.121 0.000 1.770 6 c CB -0.952 41.502 42.510 -0.093 0.000 1.929 6 c HN 0.704 nan 8.230 nan 0.000 0.509 7 E N 1.046 121.200 120.200 -0.076 0.000 2.017 7 E HA -0.247 4.104 4.350 0.002 0.000 0.193 7 E C 2.073 178.728 176.600 0.092 0.000 0.997 7 E CA 1.263 57.670 56.400 0.013 0.000 0.804 7 E CB -0.257 29.456 29.700 0.021 0.000 0.757 7 E HN 0.489 nan 8.360 nan 0.000 0.448 8 L N 0.927 122.191 121.223 0.067 0.000 2.046 8 L HA -0.077 4.264 4.340 0.002 0.000 0.208 8 L C 2.321 179.187 176.870 -0.007 0.000 1.077 8 L CA 2.222 57.044 54.840 -0.031 0.000 0.747 8 L CB -0.680 41.271 42.059 -0.180 0.000 0.896 8 L HN 0.239 nan 8.230 nan 0.000 0.432 9 A N -0.685 122.137 122.820 0.004 0.000 1.972 9 A HA -0.213 4.108 4.320 0.002 0.000 0.219 9 A C 2.473 180.077 177.584 0.033 0.000 1.169 9 A CA 1.736 53.798 52.037 0.042 0.000 0.635 9 A CB -0.551 18.476 19.000 0.044 0.000 0.810 9 A HN 0.494 nan 8.150 nan 0.000 0.446 10 R N -1.051 119.462 120.500 0.022 0.000 2.115 10 R HA -0.078 4.264 4.340 0.002 0.000 0.226 10 R C 2.190 178.507 176.300 0.028 0.000 1.100 10 R CA 1.436 57.551 56.100 0.024 0.000 0.980 10 R CB -0.084 30.226 30.300 0.017 0.000 0.875 10 R HN 0.411 nan 8.270 nan 0.000 0.445 11 K N 0.960 121.383 120.400 0.038 0.000 2.062 11 K HA -0.038 4.284 4.320 0.002 0.000 0.205 11 K C 1.811 178.407 176.600 -0.005 0.000 1.051 11 K CA 1.209 57.517 56.287 0.036 0.000 0.941 11 K CB -0.210 32.336 32.500 0.077 0.000 0.719 11 K HN 0.069 nan 8.250 nan 0.000 0.440 12 L N 0.440 121.654 121.223 -0.015 0.000 2.017 12 L HA -0.166 4.175 4.340 0.002 0.000 0.208 12 L C 2.522 179.362 176.870 -0.050 0.000 1.073 12 L CA 1.473 56.281 54.840 -0.053 0.000 0.745 12 L CB -0.501 41.539 42.059 -0.033 0.000 0.894 12 L HN 0.217 nan 8.230 nan 0.000 0.432 13 K N 0.171 120.572 120.400 0.001 0.000 2.020 13 K HA -0.235 4.086 4.320 0.002 0.000 0.212 13 K C 2.401 179.003 176.600 0.003 0.000 1.050 13 K CA 2.033 58.330 56.287 0.017 0.000 0.929 13 K CB -0.195 32.326 32.500 0.036 0.000 0.714 13 K HN 0.320 nan 8.250 nan 0.000 0.443 14 S N 0.339 116.039 115.700 -0.000 0.000 2.400 14 S HA -0.133 4.338 4.470 0.002 0.000 0.232 14 S C 1.551 176.139 174.600 -0.019 0.000 1.025 14 S CA 1.089 59.287 58.200 -0.003 0.000 0.993 14 S CB -0.076 63.127 63.200 0.004 0.000 0.808 14 S HN 0.184 nan 8.310 nan 0.000 0.478 15 M N 1.010 120.582 119.600 -0.047 0.000 2.551 15 M HA 0.313 4.794 4.480 0.002 0.000 0.252 15 M C 1.421 177.650 176.300 -0.118 0.000 1.219 15 M CA 0.538 55.788 55.300 -0.082 0.000 0.978 15 M CB -0.855 31.683 32.600 -0.103 0.000 1.533 15 M HN 0.609 nan 8.290 nan 0.000 0.474 16 G N 0.939 109.700 108.800 -0.064 0.000 2.160 16 G HA2 -0.258 3.703 3.960 0.002 0.000 0.251 16 G HA3 -0.258 3.703 3.960 0.002 0.000 0.251 16 G C 0.815 175.706 174.900 -0.016 0.000 1.008 16 G CA 0.274 45.361 45.100 -0.021 0.000 0.724 16 G HN 0.382 nan 8.290 nan 0.000 0.514 17 M N 0.083 119.616 119.600 -0.112 0.000 2.419 17 M HA 0.102 4.584 4.480 0.002 0.000 0.264 17 M C 0.909 177.256 176.300 0.079 0.000 1.082 17 M CA 0.339 55.521 55.300 -0.196 0.000 1.119 17 M CB -0.585 31.734 32.600 -0.468 0.000 1.398 17 M HN 0.217 nan 8.290 nan 0.000 0.453 18 D N 1.329 121.806 120.400 0.127 0.000 2.346 18 D HA 0.298 4.939 4.640 0.002 0.000 0.267 18 D C 1.171 177.601 176.300 0.215 0.000 1.320 18 D CA 1.143 55.257 54.000 0.190 0.000 0.951 18 D CB -0.087 40.789 40.800 0.126 0.000 1.079 18 D HN 0.583 nan 8.370 nan 0.000 0.509 19 G N 3.768 112.742 108.800 0.289 0.000 2.157 19 G HA2 -0.295 3.666 3.960 0.002 0.000 0.239 19 G HA3 -0.295 3.666 3.960 0.002 0.000 0.239 19 G C 0.427 175.485 174.900 0.263 0.000 0.982 19 G CA -0.242 44.993 45.100 0.226 0.000 0.650 19 G HN 0.524 nan 8.290 nan 0.000 0.527 20 F N 1.898 122.011 119.950 0.272 0.000 2.519 20 F HA 0.379 4.906 4.527 0.001 0.000 0.381 20 F C 1.404 177.485 175.800 0.468 0.000 1.076 20 F CA 1.238 59.402 58.000 0.274 0.000 1.095 20 F CB -0.159 38.897 39.000 0.093 0.000 1.046 20 F HN 0.555 nan 8.300 nan 0.000 0.559 21 H N 3.658 122.491 119.070 -0.394 0.000 2.903 21 H HA -0.187 4.370 4.556 0.002 0.000 0.285 21 H C 1.145 176.502 175.328 0.049 0.000 1.231 21 H CA 0.641 56.577 56.048 -0.187 0.000 1.135 21 H CB -1.080 28.684 29.762 0.003 0.000 1.328 21 H HN 1.230 nan 8.280 nan 0.000 0.388 22 G N -1.525 107.260 108.800 -0.024 0.000 2.184 22 G HA2 -0.370 3.591 3.960 0.002 0.000 0.264 22 G HA3 -0.370 3.591 3.960 0.002 0.000 0.264 22 G C 0.027 174.836 174.900 -0.152 0.000 0.975 22 G CA 0.418 45.441 45.100 -0.129 0.000 0.642 22 G HN 0.592 nan 8.290 nan 0.000 0.536 23 Y N 2.424 122.788 120.300 0.106 0.000 2.350 23 Y HA 0.496 5.048 4.550 0.003 0.000 0.340 23 Y C 1.364 177.348 175.900 0.140 0.000 1.006 23 Y CA -0.141 57.956 58.100 -0.005 0.000 1.166 23 Y CB 1.124 39.388 38.460 -0.326 0.000 1.168 23 Y HN 0.356 nan 8.280 nan 0.000 0.502 24 S N 2.555 118.364 115.700 0.181 0.000 2.576 24 S HA -0.033 4.438 4.470 0.002 0.000 0.272 24 S C 1.084 175.880 174.600 0.326 0.000 1.352 24 S CA -0.760 57.571 58.200 0.217 0.000 1.021 24 S CB 0.730 64.013 63.200 0.139 0.000 0.887 24 S HN 0.774 nan 8.310 nan 0.000 0.542 25 L N 1.910 123.338 121.223 0.341 0.000 2.127 25 L HA -0.021 4.320 4.340 0.002 0.000 0.211 25 L C 2.599 179.664 176.870 0.325 0.000 1.089 25 L CA 2.253 57.317 54.840 0.373 0.000 0.757 25 L CB -1.468 40.735 42.059 0.240 0.000 0.899 25 L HN 0.956 nan 8.230 nan 0.000 0.434 26 A N -0.687 122.291 122.820 0.264 0.000 1.908 26 A HA -0.248 4.073 4.320 0.002 0.000 0.218 26 A C 2.187 179.896 177.584 0.209 0.000 1.181 26 A CA 1.907 54.123 52.037 0.298 0.000 0.627 26 A CB -0.763 18.396 19.000 0.265 0.000 0.818 26 A HN 0.598 nan 8.150 nan 0.000 0.445 27 N N -0.883 117.891 118.700 0.124 0.000 2.043 27 N HA -0.209 4.532 4.740 0.002 0.000 0.193 27 N C 1.674 177.143 175.510 -0.069 0.000 1.037 27 N CA 1.718 54.797 53.050 0.048 0.000 0.851 27 N CB -0.466 38.015 38.487 -0.010 0.000 1.027 27 N HN 0.753 nan 8.380 nan 0.000 0.422 28 W N 1.237 122.546 121.300 0.015 0.000 2.317 28 W HA -0.167 4.494 4.660 0.002 0.000 0.318 28 W C 2.451 178.963 176.519 -0.012 0.000 1.227 28 W CA 0.539 57.806 57.345 -0.129 0.000 1.269 28 W CB -0.810 28.572 29.460 -0.130 0.000 1.155 28 W HN -0.153 nan 8.180 nan 0.000 0.484 29 V N -0.269 119.868 119.914 0.371 0.000 2.295 29 V HA -0.367 3.754 4.120 0.002 0.000 0.246 29 V C 2.156 178.521 176.094 0.451 0.000 1.049 29 V CA 1.816 64.389 62.300 0.457 0.000 1.024 29 V CB -1.374 30.759 31.823 0.517 0.000 0.648 29 V HN 0.512 nan 8.190 nan 0.000 0.447 30 c N 0.041 118.803 118.600 0.270 0.000 2.435 30 c HA -0.158 4.413 4.570 0.002 0.000 0.279 30 c C 2.785 176.971 174.090 0.160 0.000 1.321 30 c CA 1.400 57.757 56.329 0.047 0.000 1.752 30 c CB -0.833 41.413 42.510 -0.440 0.000 1.959 30 c HN 0.615 nan 8.230 nan 0.000 0.500 31 M N 1.566 121.245 119.600 0.132 0.000 2.080 31 M HA -0.097 4.384 4.480 0.002 0.000 0.260 31 M C 2.333 178.627 176.300 -0.009 0.000 1.068 31 M CA 2.640 57.976 55.300 0.059 0.000 1.109 31 M CB -1.125 31.320 32.600 -0.259 0.000 1.342 31 M HN 0.478 nan 8.290 nan 0.000 0.405 32 A N 0.042 122.864 122.820 0.003 0.000 1.873 32 A HA -0.226 4.095 4.320 0.002 0.000 0.215 32 A C 2.026 179.396 177.584 -0.358 0.000 1.186 32 A CA 1.961 53.977 52.037 -0.036 0.000 0.616 32 A CB -0.990 18.101 19.000 0.152 0.000 0.823 32 A HN 0.727 nan 8.150 nan 0.000 0.442 33 E N -1.388 118.394 120.200 -0.696 0.000 2.070 33 E HA -0.255 4.096 4.350 0.002 0.000 0.197 33 E C 1.730 177.828 176.600 -0.836 0.000 1.004 33 E CA 1.864 57.490 56.400 -1.290 0.000 0.805 33 E CB -0.257 28.741 29.700 -1.171 0.000 0.744 33 E HN 0.755 nan 8.360 nan 0.000 0.451 34 Y N 0.241 120.356 120.300 -0.308 0.000 2.365 34 Y HA -0.001 4.550 4.550 0.001 0.000 0.293 34 Y C 2.357 178.169 175.900 -0.147 0.000 1.119 34 Y CA 0.710 58.667 58.100 -0.238 0.000 1.203 34 Y CB 0.199 38.539 38.460 -0.200 0.000 1.026 34 Y HN 0.022 nan 8.280 nan 0.000 0.549 35 E N -0.390 119.818 120.200 0.014 0.000 2.076 35 E HA -0.080 4.271 4.350 0.002 0.000 0.190 35 E C 1.571 178.167 176.600 -0.006 0.000 0.979 35 E CA 1.526 57.955 56.400 0.048 0.000 0.807 35 E CB -0.088 29.659 29.700 0.078 0.000 0.761 35 E HN 0.435 nan 8.360 nan 0.000 0.454 36 S N -1.158 114.494 115.700 -0.081 0.000 2.960 36 S HA 0.125 4.596 4.470 0.002 0.000 0.256 36 S C 0.199 174.742 174.600 -0.094 0.000 1.017 36 S CA -0.181 57.981 58.200 -0.064 0.000 1.144 36 S CB -0.285 62.896 63.200 -0.031 0.000 1.109 36 S HN 0.260 nan 8.310 nan 0.000 0.638 37 N N 1.137 119.714 118.700 -0.206 0.000 2.738 37 N HA -0.200 4.541 4.740 0.002 0.000 0.249 37 N C -0.707 174.775 175.510 -0.047 0.000 1.047 37 N CA 0.489 53.413 53.050 -0.211 0.000 0.707 37 N CB -1.503 36.923 38.487 -0.102 0.000 0.937 37 N HN 0.599 nan 8.380 nan 0.000 0.545 38 F N -3.119 116.817 119.950 -0.023 0.000 3.106 38 F HA -0.321 4.206 4.527 0.000 0.000 0.281 38 F C 0.812 176.655 175.800 0.072 0.000 0.869 38 F CA 0.526 58.532 58.000 0.012 0.000 1.014 38 F CB -1.308 37.725 39.000 0.055 0.000 1.131 38 F HN 0.353 nan 8.300 nan 0.000 0.546 39 N N 0.945 119.733 118.700 0.147 0.000 2.426 39 N HA 0.170 4.911 4.740 0.002 0.000 0.257 39 N C 1.081 176.650 175.510 0.099 0.000 1.002 39 N CA 0.443 53.570 53.050 0.129 0.000 0.942 39 N CB 1.257 39.792 38.487 0.080 0.000 1.112 39 N HN 0.174 nan 8.380 nan 0.000 0.499 40 T N 0.971 115.612 114.554 0.144 0.000 3.007 40 T HA -0.106 4.245 4.350 0.002 0.000 0.270 40 T C 0.883 175.650 174.700 0.111 0.000 1.107 40 T CA 1.196 63.363 62.100 0.112 0.000 1.118 40 T CB 0.041 69.019 68.868 0.184 0.000 0.889 40 T HN 0.474 nan 8.240 nan 0.000 0.506 41 Q N 0.699 120.565 119.800 0.110 0.000 2.219 41 Q HA 0.590 4.931 4.340 0.002 0.000 0.209 41 Q C 0.697 176.777 176.000 0.134 0.000 0.854 41 Q CA -0.044 55.829 55.803 0.117 0.000 0.960 41 Q CB 0.494 29.282 28.738 0.083 0.000 1.116 41 Q HN 0.672 nan 8.270 nan 0.000 0.500 42 A N 1.057 123.948 122.820 0.118 0.000 2.540 42 A HA 0.343 4.664 4.320 0.002 0.000 0.239 42 A C -0.549 177.142 177.584 0.179 0.000 1.061 42 A CA 0.352 52.456 52.037 0.112 0.000 0.758 42 A CB -0.140 18.896 19.000 0.061 0.000 0.991 42 A HN 0.388 nan 8.150 nan 0.000 0.502 43 F N 1.155 121.090 119.950 -0.024 0.000 2.641 43 F HA 0.567 5.095 4.527 0.002 0.000 0.308 43 F C -0.883 174.860 175.800 -0.095 0.000 1.105 43 F CA -0.475 57.463 58.000 -0.103 0.000 0.964 43 F CB 1.676 40.595 39.000 -0.136 0.000 1.294 43 F HN 0.511 nan 8.300 nan 0.000 0.442 44 Q N 3.304 122.394 119.800 -1.182 0.000 2.309 44 Q HA 0.258 4.599 4.340 0.002 0.000 0.254 44 Q C 0.416 175.881 176.000 -0.891 0.000 0.938 44 Q CA 0.152 55.510 55.803 -0.743 0.000 0.789 44 Q CB 1.953 30.497 28.738 -0.324 0.000 1.313 44 Q HN 1.100 nan 8.270 nan 0.000 0.438 45 G N 2.752 111.217 108.800 -0.557 0.000 2.469 45 G HA2 -0.224 3.737 3.960 0.002 0.000 0.220 45 G HA3 -0.224 3.737 3.960 0.002 0.000 0.220 45 G C 0.733 175.534 174.900 -0.166 0.000 1.136 45 G CA 0.846 45.789 45.100 -0.262 0.000 0.759 45 G HN 0.365 nan 8.290 nan 0.000 0.562 46 R N -0.797 119.620 120.500 -0.138 0.000 2.923 46 R HA 0.597 4.938 4.340 0.002 0.000 0.252 46 R C -1.078 175.188 176.300 -0.057 0.000 1.130 46 R CA -0.654 55.402 56.100 -0.073 0.000 1.043 46 R CB 1.164 31.438 30.300 -0.043 0.000 1.205 46 R HN 0.384 nan 8.270 nan 0.000 0.495 47 Q N -0.389 119.398 119.800 -0.021 0.000 2.507 47 Q HA 0.160 4.501 4.340 0.002 0.000 0.242 47 Q C -0.242 175.770 176.000 0.020 0.000 0.911 47 Q CA -0.322 55.486 55.803 0.009 0.000 1.019 47 Q CB 1.481 30.240 28.738 0.035 0.000 1.523 47 Q HN 0.629 nan 8.270 nan 0.000 0.459 48 S N 2.223 117.937 115.700 0.023 0.000 2.409 48 S HA -0.382 4.089 4.470 0.002 0.000 0.278 48 S C 0.493 175.097 174.600 0.006 0.000 1.400 48 S CA 3.001 61.214 58.200 0.021 0.000 1.598 48 S CB -0.402 62.819 63.200 0.035 0.000 2.107 48 S HN 1.020 nan 8.310 nan 0.000 0.693 49 Q N -1.454 118.344 119.800 -0.003 0.000 2.354 49 Q HA 0.526 4.867 4.340 0.002 0.000 0.276 49 Q C 0.448 176.415 176.000 -0.055 0.000 0.774 49 Q CA 0.400 56.190 55.803 -0.022 0.000 1.046 49 Q CB -0.101 28.629 28.738 -0.014 0.000 1.381 49 Q HN 1.165 nan 8.270 nan 0.000 0.378 50 G N 0.343 109.103 108.800 -0.065 0.000 2.333 50 G HA2 -0.172 3.789 3.960 0.002 0.000 0.296 50 G HA3 -0.172 3.789 3.960 0.002 0.000 0.296 50 G C 0.140 174.898 174.900 -0.237 0.000 1.059 50 G CA 0.664 45.696 45.100 -0.114 0.000 1.050 50 G HN 1.030 nan 8.290 nan 0.000 0.508 51 S N -1.766 113.821 115.700 -0.188 0.000 3.331 51 S HA 0.923 5.394 4.470 0.002 0.000 0.316 51 S C -0.224 174.373 174.600 -0.006 0.000 1.104 51 S CA 0.062 58.144 58.200 -0.197 0.000 0.977 51 S CB 2.183 65.381 63.200 -0.004 0.000 1.370 51 S HN 1.151 nan 8.310 nan 0.000 0.731 52 S N 0.706 116.521 115.700 0.191 0.000 2.537 52 S HA 0.521 4.992 4.470 0.002 0.000 0.271 52 S C -2.386 172.305 174.600 0.152 0.000 1.148 52 S CA -0.736 57.516 58.200 0.087 0.000 0.868 52 S CB 1.587 64.819 63.200 0.054 0.000 1.115 52 S HN 0.641 nan 8.310 nan 0.000 0.461 53 D N 1.783 122.105 120.400 -0.129 0.000 2.249 53 D HA 0.484 5.125 4.640 0.002 0.000 0.246 53 D C -1.162 175.042 176.300 -0.159 0.000 1.114 53 D CA 0.364 54.365 54.000 0.002 0.000 0.854 53 D CB 0.483 41.273 40.800 -0.017 0.000 1.132 53 D HN 0.323 nan 8.370 nan 0.000 0.461 54 Y N 0.647 121.089 120.300 0.237 0.000 2.409 54 Y HA 0.527 5.078 4.550 0.002 0.000 0.343 54 Y C 1.151 177.202 175.900 0.251 0.000 0.973 54 Y CA -0.520 57.785 58.100 0.342 0.000 1.064 54 Y CB 2.047 40.818 38.460 0.518 0.000 1.207 54 Y HN 0.616 nan 8.280 nan 0.000 0.452 55 G N 1.995 111.007 108.800 0.354 0.000 2.698 55 G HA2 -0.319 3.642 3.960 0.002 0.000 0.233 55 G HA3 -0.319 3.642 3.960 0.002 0.000 0.233 55 G C 0.788 175.687 174.900 -0.002 0.000 1.352 55 G CA 0.042 45.245 45.100 0.171 0.000 0.879 55 G HN 0.875 nan 8.290 nan 0.000 0.567 56 I N -1.034 119.412 120.570 -0.207 0.000 2.194 56 I HA -0.129 4.042 4.170 0.002 0.000 0.246 56 I C 2.175 178.116 176.117 -0.294 0.000 1.093 56 I CA 2.381 63.438 61.300 -0.405 0.000 1.355 56 I CB -0.159 37.343 38.000 -0.830 0.000 1.046 56 I HN 0.400 nan 8.210 nan 0.000 0.413 57 F N 0.503 120.412 119.950 -0.068 0.000 2.727 57 F HA 0.202 4.730 4.527 0.002 0.000 0.302 57 F C 0.935 176.841 175.800 0.177 0.000 1.097 57 F CA -0.516 57.451 58.000 -0.055 0.000 1.330 57 F CB -0.730 38.210 39.000 -0.100 0.000 1.084 57 F HN 0.043 nan 8.300 nan 0.000 0.578 58 Q N 1.153 121.096 119.800 0.239 0.000 2.439 58 Q HA -0.209 4.132 4.340 0.002 0.000 0.325 58 Q C -0.299 175.884 176.000 0.305 0.000 1.372 58 Q CA 0.472 56.421 55.803 0.244 0.000 0.909 58 Q CB -1.862 27.003 28.738 0.212 0.000 1.167 58 Q HN 0.451 nan 8.270 nan 0.000 0.418 59 L N 0.877 122.273 121.223 0.289 0.000 2.418 59 L HA 0.122 4.463 4.340 0.002 0.000 0.274 59 L C 1.336 178.510 176.870 0.507 0.000 1.135 59 L CA 0.205 55.205 54.840 0.266 0.000 0.870 59 L CB 0.219 42.306 42.059 0.046 0.000 1.154 59 L HN 0.220 nan 8.230 nan 0.000 0.462 60 N N 1.283 120.338 118.700 0.590 0.000 2.518 60 N HA -0.005 4.736 4.740 0.002 0.000 0.266 60 N C 0.746 176.594 175.510 0.563 0.000 1.196 60 N CA -0.321 53.080 53.050 0.586 0.000 0.947 60 N CB 1.011 39.793 38.487 0.491 0.000 1.098 60 N HN 0.579 nan 8.380 nan 0.000 0.450 61 S N 2.113 118.094 115.700 0.469 0.000 2.474 61 S HA -0.094 4.377 4.470 0.002 0.000 0.235 61 S C 1.508 176.226 174.600 0.195 0.000 0.997 61 S CA 0.853 59.267 58.200 0.357 0.000 0.949 61 S CB 0.028 63.535 63.200 0.512 0.000 0.766 61 S HN 0.576 nan 8.310 nan 0.000 0.517 62 K N -0.232 120.235 120.400 0.113 0.000 2.167 62 K HA 0.054 4.375 4.320 0.002 0.000 0.203 62 K C 1.165 177.488 176.600 -0.461 0.000 1.052 62 K CA 1.008 57.183 56.287 -0.187 0.000 0.956 62 K CB 0.032 32.394 32.500 -0.230 0.000 0.735 62 K HN 0.459 nan 8.250 nan 0.000 0.451 63 W N -2.465 118.653 121.300 -0.305 0.000 3.638 63 W HA 0.165 4.826 4.660 0.003 0.000 0.226 63 W C 1.338 177.481 176.519 -0.626 0.000 1.065 63 W CA -0.573 56.366 57.345 -0.677 0.000 1.751 63 W CB -0.226 28.453 29.460 -1.302 0.000 0.873 63 W HN -0.016 nan 8.180 nan 0.000 0.786 64 W N 0.753 122.260 121.300 0.344 0.000 2.444 64 W HA 0.068 4.729 4.660 0.003 0.000 0.308 64 W C 1.164 177.810 176.519 0.212 0.000 1.183 64 W CA 0.995 58.495 57.345 0.258 0.000 1.340 64 W CB -1.117 28.489 29.460 0.243 0.000 1.138 64 W HN -0.275 nan 8.180 nan 0.000 0.510 65 c N -0.883 117.922 118.600 0.342 0.000 2.848 65 c HA 0.627 5.198 4.570 0.002 0.000 0.317 65 c C -0.210 173.882 174.090 0.003 0.000 1.260 65 c CA -1.843 54.565 56.329 0.131 0.000 1.656 65 c CB 1.304 43.843 42.510 0.049 0.000 2.174 65 c HN 0.141 nan 8.230 nan 0.000 0.479 66 K N 1.582 121.932 120.400 -0.084 0.000 2.276 66 K HA 0.407 4.728 4.320 0.002 0.000 0.285 66 K C 0.128 176.616 176.600 -0.188 0.000 1.062 66 K CA 0.441 56.659 56.287 -0.116 0.000 0.918 66 K CB 1.017 33.455 32.500 -0.103 0.000 1.055 66 K HN 0.906 nan 8.250 nan 0.000 0.477 67 S N 2.922 118.489 115.700 -0.222 0.000 2.654 67 S HA 0.131 4.602 4.470 0.002 0.000 0.283 67 S C 0.774 175.190 174.600 -0.307 0.000 1.180 67 S CA -0.393 57.601 58.200 -0.344 0.000 1.021 67 S CB 1.307 64.063 63.200 -0.741 0.000 1.018 67 S HN 0.688 nan 8.310 nan 0.000 0.532 68 Q N 1.171 120.829 119.800 -0.237 0.000 2.432 68 Q HA 0.044 4.386 4.340 0.002 0.000 0.205 68 Q C 1.580 177.511 176.000 -0.115 0.000 0.945 68 Q CA 0.869 56.589 55.803 -0.139 0.000 0.924 68 Q CB 0.153 28.847 28.738 -0.074 0.000 1.016 68 Q HN 0.801 nan 8.270 nan 0.000 0.503 69 S N -0.338 115.262 115.700 -0.166 0.000 2.524 69 S HA 0.039 4.510 4.470 0.002 0.000 0.222 69 S C 0.388 175.036 174.600 0.080 0.000 1.040 69 S CA -0.626 57.575 58.200 0.003 0.000 0.915 69 S CB 0.156 63.459 63.200 0.172 0.000 0.831 69 S HN 0.370 nan 8.310 nan 0.000 0.492 70 H N 1.361 120.438 119.070 0.012 0.000 2.679 70 H HA 0.657 5.214 4.556 0.002 0.000 0.360 70 H C -0.552 174.758 175.328 -0.029 0.000 1.105 70 H CA -0.573 55.471 56.048 -0.007 0.000 1.196 70 H CB 0.995 30.758 29.762 0.002 0.000 1.636 70 H HN 0.192 nan 8.280 nan 0.000 0.531 71 S N 2.020 117.748 115.700 0.047 0.000 2.587 71 S HA 0.338 4.809 4.470 0.002 0.000 0.260 71 S C 0.431 175.015 174.600 -0.026 0.000 1.353 71 S CA -0.148 58.037 58.200 -0.024 0.000 0.995 71 S CB 0.966 64.138 63.200 -0.047 0.000 0.912 71 S HN 0.926 nan 8.310 nan 0.000 0.568 72 S N -1.057 114.595 115.700 -0.080 0.000 2.578 72 S HA 0.531 5.002 4.470 0.002 0.000 0.285 72 S C 0.225 174.748 174.600 -0.130 0.000 1.126 72 S CA -0.305 57.825 58.200 -0.117 0.000 0.878 72 S CB 0.553 63.732 63.200 -0.036 0.000 1.091 72 S HN 1.405 nan 8.310 nan 0.000 0.450 73 A N 3.230 125.935 122.820 -0.192 0.000 2.067 73 A HA 0.120 4.441 4.320 0.002 0.000 0.219 73 A C 1.145 178.711 177.584 -0.029 0.000 1.158 73 A CA 1.569 53.540 52.037 -0.110 0.000 0.661 73 A CB -1.328 17.610 19.000 -0.104 0.000 0.801 73 A HN 1.986 nan 8.150 nan 0.000 0.452 74 N N -2.018 116.676 118.700 -0.010 0.000 2.714 74 N HA -0.250 4.491 4.740 0.002 0.000 0.252 74 N C 0.656 176.223 175.510 0.095 0.000 1.014 74 N CA 1.280 54.361 53.050 0.051 0.000 0.735 74 N CB -1.410 37.086 38.487 0.014 0.000 0.924 74 N HN 0.613 nan 8.380 nan 0.000 0.540 75 A N -0.459 122.432 122.820 0.118 0.000 1.997 75 A HA -0.235 4.086 4.320 0.002 0.000 0.221 75 A C 2.521 180.230 177.584 0.208 0.000 1.172 75 A CA 1.664 53.795 52.037 0.156 0.000 0.645 75 A CB -0.910 18.187 19.000 0.162 0.000 0.813 75 A HN 0.747 nan 8.150 nan 0.000 0.454 76 c N -0.984 117.780 118.600 0.273 0.000 2.472 76 c HA 0.065 4.636 4.570 0.002 0.000 0.278 76 c C 0.999 175.185 174.090 0.160 0.000 1.447 76 c CA 0.475 56.962 56.329 0.263 0.000 1.773 76 c CB -1.469 41.276 42.510 0.392 0.000 1.793 76 c HN 0.708 nan 8.230 nan 0.000 0.544 77 N N 0.179 118.945 118.700 0.111 0.000 2.758 77 N HA -0.164 4.577 4.740 0.002 0.000 0.248 77 N C -0.612 174.916 175.510 0.030 0.000 1.076 77 N CA 0.988 54.072 53.050 0.058 0.000 0.696 77 N CB -1.091 37.430 38.487 0.057 0.000 0.979 77 N HN 0.617 nan 8.380 nan 0.000 0.550 78 I N -0.372 120.203 120.570 0.010 0.000 2.913 78 I HA 0.292 4.463 4.170 0.002 0.000 0.302 78 I C -0.470 175.540 176.117 -0.177 0.000 1.246 78 I CA -0.783 60.468 61.300 -0.081 0.000 1.010 78 I CB 1.731 39.670 38.000 -0.101 0.000 1.259 78 I HN -0.144 nan 8.210 nan 0.000 0.434 79 M N 5.424 124.878 119.600 -0.243 0.000 2.151 79 M HA 0.144 4.625 4.480 0.002 0.000 0.349 79 M C 1.019 177.045 176.300 -0.457 0.000 1.284 79 M CA -0.248 54.885 55.300 -0.278 0.000 1.173 79 M CB 0.413 32.897 32.600 -0.193 0.000 1.469 79 M HN 0.835 nan 8.290 nan 0.000 0.439 80 c N 0.985 119.256 118.600 -0.547 0.000 2.404 80 c HA -0.290 4.282 4.570 0.002 0.000 0.272 80 c C 2.736 176.457 174.090 -0.615 0.000 1.123 80 c CA 1.945 57.799 56.329 -0.792 0.000 1.867 80 c CB -1.615 40.257 42.510 -1.064 0.000 2.212 80 c HN 0.961 nan 8.230 nan 0.000 0.467 81 S N 0.805 116.282 115.700 -0.372 0.000 2.402 81 S HA -0.207 4.264 4.470 0.002 0.000 0.233 81 S C 1.566 176.122 174.600 -0.074 0.000 1.030 81 S CA 1.429 59.550 58.200 -0.132 0.000 1.003 81 S CB -0.398 62.748 63.200 -0.091 0.000 0.813 81 S HN 0.692 nan 8.310 nan 0.000 0.477 82 K N 0.355 120.647 120.400 -0.180 0.000 2.362 82 K HA 0.069 4.390 4.320 0.002 0.000 0.200 82 K C 0.528 177.168 176.600 0.066 0.000 1.046 82 K CA 0.537 56.764 56.287 -0.100 0.000 0.952 82 K CB -0.360 32.039 32.500 -0.168 0.000 0.753 82 K HN 0.474 nan 8.250 nan 0.000 0.466 83 F N 0.480 120.473 119.950 0.073 0.000 2.725 83 F HA 0.129 4.658 4.527 0.003 0.000 0.303 83 F C 0.962 176.859 175.800 0.162 0.000 1.167 83 F CA 0.114 58.189 58.000 0.125 0.000 1.403 83 F CB -0.420 38.697 39.000 0.194 0.000 1.077 83 F HN -0.152 nan 8.300 nan 0.000 0.537 84 L N -0.436 120.948 121.223 0.268 0.000 3.186 84 L HA 0.297 4.639 4.340 0.002 0.000 0.292 84 L C -0.424 176.522 176.870 0.125 0.000 1.303 84 L CA -0.053 54.910 54.840 0.205 0.000 0.940 84 L CB 0.062 42.247 42.059 0.210 0.000 1.358 84 L HN -0.159 nan 8.230 nan 0.000 0.581 85 D N -1.347 119.126 120.400 0.121 0.000 2.758 85 D HA 0.222 4.863 4.640 0.002 0.000 0.262 85 D C 0.417 176.765 176.300 0.080 0.000 1.113 85 D CA -0.534 53.516 54.000 0.083 0.000 1.114 85 D CB 1.133 41.981 40.800 0.079 0.000 1.363 85 D HN -0.148 nan 8.370 nan 0.000 0.617 86 D N -0.159 120.272 120.400 0.052 0.000 2.084 86 D HA -0.103 4.538 4.640 0.002 0.000 0.199 86 D C 0.675 177.033 176.300 0.096 0.000 0.981 86 D CA 0.615 54.638 54.000 0.038 0.000 0.841 86 D CB -0.039 40.756 40.800 -0.009 0.000 0.997 86 D HN 0.255 nan 8.370 nan 0.000 0.454 87 N N 1.631 120.381 118.700 0.082 0.000 2.359 87 N HA -0.068 4.673 4.740 0.002 0.000 0.261 87 N C 1.191 176.770 175.510 0.115 0.000 1.267 87 N CA 0.031 53.140 53.050 0.098 0.000 0.864 87 N CB 0.857 39.383 38.487 0.066 0.000 1.063 87 N HN 0.192 nan 8.380 nan 0.000 0.474 88 I N 0.524 121.165 120.570 0.119 0.000 3.603 88 I HA 0.075 4.246 4.170 0.002 0.000 0.297 88 I C 0.950 177.097 176.117 0.051 0.000 1.269 88 I CA -0.011 61.316 61.300 0.046 0.000 1.361 88 I CB 0.019 37.958 38.000 -0.102 0.000 1.063 88 I HN 0.215 nan 8.210 nan 0.000 0.448 89 D N 2.691 123.126 120.400 0.059 0.000 2.204 89 D HA -0.267 4.374 4.640 0.002 0.000 0.189 89 D C 1.650 177.991 176.300 0.068 0.000 1.006 89 D CA 2.260 56.288 54.000 0.046 0.000 0.855 89 D CB -0.415 40.408 40.800 0.039 0.000 0.946 89 D HN 0.430 nan 8.370 nan 0.000 0.448 90 D N 0.152 120.623 120.400 0.119 0.000 2.116 90 D HA -0.139 4.502 4.640 0.002 0.000 0.193 90 D C 1.628 178.087 176.300 0.265 0.000 0.998 90 D CA 1.276 55.398 54.000 0.203 0.000 0.836 90 D CB -0.518 40.430 40.800 0.247 0.000 0.951 90 D HN 0.330 nan 8.370 nan 0.000 0.449 91 D N -0.230 120.289 120.400 0.198 0.000 2.117 91 D HA -0.095 4.546 4.640 0.002 0.000 0.197 91 D C 2.123 178.542 176.300 0.198 0.000 0.987 91 D CA 0.498 54.517 54.000 0.031 0.000 0.829 91 D CB -0.107 40.624 40.800 -0.115 0.000 0.961 91 D HN 0.199 nan 8.370 nan 0.000 0.460 92 I N 0.670 121.349 120.570 0.181 0.000 2.202 92 I HA -0.259 3.912 4.170 0.002 0.000 0.242 92 I C 2.318 178.339 176.117 -0.161 0.000 1.091 92 I CA 0.997 62.295 61.300 -0.002 0.000 1.368 92 I CB -0.114 37.863 38.000 -0.039 0.000 1.058 92 I HN -0.010 nan 8.210 nan 0.000 0.410 93 A N -0.727 122.055 122.820 -0.063 0.000 1.940 93 A HA -0.308 4.013 4.320 0.002 0.000 0.219 93 A C 2.482 180.034 177.584 -0.052 0.000 1.176 93 A CA 2.002 53.999 52.037 -0.067 0.000 0.631 93 A CB -1.352 17.651 19.000 0.005 0.000 0.814 93 A HN 0.653 nan 8.150 nan 0.000 0.446 94 c N -1.048 117.555 118.600 0.004 0.000 2.475 94 c HA 0.282 4.853 4.570 0.002 0.000 0.279 94 c C 3.120 177.137 174.090 -0.120 0.000 1.322 94 c CA 0.898 57.239 56.329 0.021 0.000 1.734 94 c CB -1.261 41.340 42.510 0.151 0.000 2.005 94 c HN 0.680 nan 8.230 nan 0.000 0.495 95 A N 0.981 123.688 122.820 -0.189 0.000 1.908 95 A HA -0.192 4.129 4.320 0.002 0.000 0.218 95 A C 2.193 179.629 177.584 -0.247 0.000 1.181 95 A CA 1.983 53.879 52.037 -0.235 0.000 0.627 95 A CB -0.613 18.061 19.000 -0.543 0.000 0.818 95 A HN 0.773 nan 8.150 nan 0.000 0.445 96 K N -0.821 119.350 120.400 -0.382 0.000 2.057 96 K HA -0.195 4.126 4.320 0.002 0.000 0.207 96 K C 2.304 178.855 176.600 -0.081 0.000 1.049 96 K CA 1.603 57.680 56.287 -0.350 0.000 0.931 96 K CB -0.172 31.932 32.500 -0.660 0.000 0.714 96 K HN 0.422 nan 8.250 nan 0.000 0.440 97 R N 1.676 122.124 120.500 -0.087 0.000 2.070 97 R HA -0.109 4.232 4.340 0.002 0.000 0.233 97 R C 1.934 178.159 176.300 -0.125 0.000 1.137 97 R CA 1.441 57.529 56.100 -0.020 0.000 0.945 97 R CB -0.925 29.416 30.300 0.068 0.000 0.845 97 R HN -0.055 nan 8.270 nan 0.000 0.430 98 V N 0.281 119.972 119.914 -0.371 0.000 2.225 98 V HA -0.354 3.767 4.120 0.002 0.000 0.252 98 V C 2.259 178.050 176.094 -0.505 0.000 1.055 98 V CA 2.367 64.146 62.300 -0.868 0.000 1.032 98 V CB -1.068 30.056 31.823 -1.166 0.000 0.655 98 V HN 0.405 nan 8.190 nan 0.000 0.458 99 V N -0.148 119.569 119.914 -0.328 0.000 2.511 99 V HA -0.360 3.761 4.120 0.002 0.000 0.257 99 V C 2.382 178.221 176.094 -0.423 0.000 1.088 99 V CA 2.607 64.760 62.300 -0.245 0.000 1.098 99 V CB -0.600 31.280 31.823 0.094 0.000 0.674 99 V HN 0.637 nan 8.190 nan 0.000 0.470 100 K N 0.048 120.199 120.400 -0.415 0.000 2.442 100 K HA -0.018 4.303 4.320 0.002 0.000 0.198 100 K C 0.639 177.200 176.600 -0.065 0.000 1.042 100 K CA 0.422 56.496 56.287 -0.355 0.000 0.958 100 K CB -0.263 32.163 32.500 -0.124 0.000 0.766 100 K HN 0.542 nan 8.250 nan 0.000 0.474 101 D N -0.021 120.343 120.400 -0.061 0.000 2.371 101 D HA 0.032 4.673 4.640 0.002 0.000 0.242 101 D C -1.453 174.849 176.300 0.004 0.000 1.218 101 D CA -1.666 52.327 54.000 -0.013 0.000 0.945 101 D CB 0.451 41.240 40.800 -0.017 0.000 1.137 101 D HN -0.201 nan 8.370 nan 0.000 0.464 102 P HA -0.160 nan 4.420 nan 0.000 0.218 102 P C 1.037 178.342 177.300 0.009 0.000 1.146 102 P CA 1.062 64.166 63.100 0.007 0.000 0.813 102 P CB 0.307 31.997 31.700 -0.016 0.000 0.778 103 Q N -1.104 118.681 119.800 -0.025 0.000 2.172 103 Q HA 0.051 4.392 4.340 0.002 0.000 0.200 103 Q C 1.603 177.591 176.000 -0.020 0.000 0.964 103 Q CA 1.327 57.111 55.803 -0.031 0.000 0.855 103 Q CB -0.809 27.877 28.738 -0.086 0.000 0.918 103 Q HN 0.234 nan 8.270 nan 0.000 0.444 104 G N 0.728 109.509 108.800 -0.032 0.000 2.550 104 G HA2 -0.369 3.592 3.960 0.002 0.000 0.277 104 G HA3 -0.369 3.592 3.960 0.002 0.000 0.277 104 G C 0.724 175.434 174.900 -0.317 0.000 1.190 104 G CA 0.387 45.459 45.100 -0.046 0.000 0.971 104 G HN 0.325 nan 8.290 nan 0.000 0.559 105 M N 0.950 120.170 119.600 -0.632 0.000 2.659 105 M HA 0.052 4.533 4.480 0.002 0.000 0.243 105 M C 2.293 178.370 176.300 -0.373 0.000 1.111 105 M CA 1.283 56.084 55.300 -0.832 0.000 1.070 105 M CB -0.079 31.245 32.600 -2.127 0.000 1.525 105 M HN 0.362 nan 8.290 nan 0.000 0.517 106 S N 0.714 116.334 115.700 -0.133 0.000 2.607 106 S HA 0.070 4.541 4.470 0.002 0.000 0.224 106 S C 1.879 176.493 174.600 0.023 0.000 0.969 106 S CA 0.629 58.928 58.200 0.164 0.000 0.927 106 S CB -0.125 63.191 63.200 0.193 0.000 0.772 106 S HN 0.550 nan 8.310 nan 0.000 0.533 107 A N 0.574 123.280 122.820 -0.190 0.000 2.121 107 A HA -0.014 4.307 4.320 0.002 0.000 0.218 107 A C 0.446 177.789 177.584 -0.402 0.000 1.154 107 A CA 0.381 52.191 52.037 -0.379 0.000 0.679 107 A CB -0.082 18.518 19.000 -0.667 0.000 0.795 107 A HN 0.593 nan 8.150 nan 0.000 0.458 108 W N 0.161 121.445 121.300 -0.026 0.000 2.296 108 W HA 0.400 5.061 4.660 0.002 0.000 0.316 108 W C 0.537 177.144 176.519 0.147 0.000 1.022 108 W CA -0.923 56.450 57.345 0.046 0.000 1.324 108 W CB 1.024 30.495 29.460 0.018 0.000 1.227 108 W HN -0.027 nan 8.180 nan 0.000 0.409 109 V N 3.020 123.107 119.914 0.289 0.000 2.453 109 V HA -0.330 3.791 4.120 0.002 0.000 0.252 109 V C 2.175 178.388 176.094 0.198 0.000 1.068 109 V CA 2.637 65.060 62.300 0.205 0.000 1.070 109 V CB -1.113 30.794 31.823 0.140 0.000 0.664 109 V HN 0.654 nan 8.190 nan 0.000 0.461 110 A N -1.321 121.655 122.820 0.260 0.000 2.067 110 A HA -0.149 4.172 4.320 0.002 0.000 0.217 110 A C 1.880 179.578 177.584 0.190 0.000 1.156 110 A CA 1.027 53.226 52.037 0.271 0.000 0.683 110 A CB -0.678 18.480 19.000 0.262 0.000 0.808 110 A HN 0.732 nan 8.150 nan 0.000 0.455 111 W N 0.448 121.787 121.300 0.065 0.000 2.418 111 W HA -0.112 4.548 4.660 0.001 0.000 0.292 111 W C 1.739 178.227 176.519 -0.052 0.000 1.213 111 W CA 1.974 59.304 57.345 -0.025 0.000 1.283 111 W CB -0.052 29.379 29.460 -0.047 0.000 1.119 111 W HN 0.085 nan 8.180 nan 0.000 0.542 112 V N 1.595 121.488 119.914 -0.034 0.000 2.283 112 V HA -0.272 3.849 4.120 0.002 0.000 0.243 112 V C 2.332 178.215 176.094 -0.352 0.000 1.039 112 V CA 2.286 64.432 62.300 -0.257 0.000 1.016 112 V CB -0.988 30.852 31.823 0.029 0.000 0.650 112 V HN 0.083 nan 8.190 nan 0.000 0.449 113 K N -0.492 119.753 120.400 -0.257 0.000 2.103 113 K HA -0.161 4.160 4.320 0.002 0.000 0.207 113 K C 1.798 177.942 176.600 -0.761 0.000 1.048 113 K CA 1.582 57.598 56.287 -0.452 0.000 0.930 113 K CB -0.232 32.000 32.500 -0.446 0.000 0.716 113 K HN 0.595 nan 8.250 nan 0.000 0.444 114 H N -2.130 116.664 119.070 -0.460 0.000 2.986 114 H HA 0.212 4.769 4.556 0.001 0.000 0.267 114 H C 1.169 176.060 175.328 -0.730 0.000 1.072 114 H CA 0.048 55.671 56.048 -0.707 0.000 1.202 114 H CB 0.710 29.747 29.762 -1.208 0.000 1.535 114 H HN 0.181 nan 8.280 nan 0.000 0.522 115 c N -0.614 117.621 118.600 -0.608 0.000 3.296 115 c HA 0.077 4.649 4.570 0.002 0.000 0.561 115 c C 1.839 175.532 174.090 -0.662 0.000 1.292 115 c CA -0.363 55.616 56.329 -0.583 0.000 2.601 115 c CB 0.750 42.931 42.510 -0.548 0.000 3.617 115 c HN 0.253 nan 8.230 nan 0.000 0.502 116 K N 1.509 121.257 120.400 -1.086 0.000 2.914 116 K HA 0.172 4.493 4.320 0.002 0.000 0.246 116 K C 0.743 177.056 176.600 -0.479 0.000 0.949 116 K CA 0.831 56.534 56.287 -0.974 0.000 1.136 116 K CB -0.770 30.742 32.500 -1.646 0.000 0.976 116 K HN 0.688 nan 8.250 nan 0.000 0.473 117 G N 0.322 108.915 108.800 -0.346 0.000 4.636 117 G HA2 0.000 3.961 3.960 0.002 0.000 0.212 117 G HA3 0.000 3.961 3.960 0.002 0.000 0.212 117 G C -0.610 174.179 174.900 -0.185 0.000 0.829 117 G CA -0.502 44.465 45.100 -0.222 0.000 0.833 117 G HN 0.057 nan 8.290 nan 0.000 0.510 118 K N 0.835 121.112 120.400 -0.206 0.000 2.118 118 K HA 0.355 4.676 4.320 0.002 0.000 0.254 118 K C -1.338 175.203 176.600 -0.099 0.000 0.961 118 K CA -0.685 55.509 56.287 -0.155 0.000 0.876 118 K CB 1.954 34.338 32.500 -0.194 0.000 1.077 118 K HN 0.065 nan 8.250 nan 0.000 0.440 119 D N 3.383 123.750 120.400 -0.056 0.000 2.456 119 D HA 0.122 4.763 4.640 0.002 0.000 0.219 119 D C 0.401 176.708 176.300 0.011 0.000 1.126 119 D CA -0.194 53.795 54.000 -0.018 0.000 0.890 119 D CB 0.269 41.066 40.800 -0.005 0.000 1.025 119 D HN 0.342 nan 8.370 nan 0.000 0.511 120 L N 2.495 123.728 121.223 0.016 0.000 2.612 120 L HA 0.001 4.343 4.340 0.002 0.000 0.230 120 L C 2.309 179.256 176.870 0.128 0.000 1.140 120 L CA -0.038 54.845 54.840 0.073 0.000 0.896 120 L CB -0.298 41.770 42.059 0.016 0.000 1.065 120 L HN 0.277 nan 8.230 nan 0.000 0.447 121 S N -0.286 115.466 115.700 0.086 0.000 2.420 121 S HA -0.210 4.261 4.470 0.002 0.000 0.237 121 S C 1.839 176.494 174.600 0.093 0.000 1.023 121 S CA 1.223 59.469 58.200 0.078 0.000 0.991 121 S CB -0.105 63.124 63.200 0.050 0.000 0.792 121 S HN 0.296 nan 8.310 nan 0.000 0.488 122 K N -0.787 119.681 120.400 0.113 0.000 2.412 122 K HA 0.385 4.706 4.320 0.002 0.000 0.202 122 K C 1.126 177.814 176.600 0.146 0.000 1.102 122 K CA -0.197 56.154 56.287 0.106 0.000 1.027 122 K CB -0.665 31.883 32.500 0.079 0.000 0.931 122 K HN 0.351 nan 8.250 nan 0.000 0.557 123 Y N 1.124 121.462 120.300 0.064 0.000 2.172 123 Y HA -0.232 4.318 4.550 -0.001 0.000 0.280 123 Y C 0.965 176.914 175.900 0.082 0.000 1.209 123 Y CA 1.862 60.012 58.100 0.084 0.000 1.171 123 Y CB 0.006 38.529 38.460 0.105 0.000 0.965 123 Y HN -0.009 nan 8.280 nan 0.000 0.520 124 L N -1.048 120.204 121.223 0.048 0.000 2.728 124 L HA 0.257 4.598 4.340 0.002 0.000 0.238 124 L C 2.282 179.148 176.870 -0.007 0.000 1.143 124 L CA 0.357 55.184 54.840 -0.022 0.000 0.937 124 L CB -0.392 41.708 42.059 0.068 0.000 1.225 124 L HN 0.179 nan 8.230 nan 0.000 0.507 125 A N 0.804 123.630 122.820 0.009 0.000 1.948 125 A HA -0.274 4.047 4.320 0.002 0.000 0.220 125 A C 2.499 180.081 177.584 -0.004 0.000 1.177 125 A CA 2.368 54.412 52.037 0.012 0.000 0.636 125 A CB -0.511 18.505 19.000 0.026 0.000 0.815 125 A HN 0.518 nan 8.150 nan 0.000 0.449 126 S N -1.328 114.358 115.700 -0.023 0.000 2.453 126 S HA -0.039 4.432 4.470 0.002 0.000 0.231 126 S C 0.791 175.372 174.600 -0.031 0.000 1.005 126 S CA 0.460 58.644 58.200 -0.028 0.000 0.949 126 S CB -1.286 61.889 63.200 -0.043 0.000 0.774 126 S HN 0.503 nan 8.310 nan 0.000 0.510 127 c N 3.591 122.170 118.600 -0.035 0.000 2.648 127 c HA 0.373 4.944 4.570 0.002 0.000 0.419 127 c C 0.407 174.489 174.090 -0.014 0.000 1.352 127 c CA -0.903 55.407 56.329 -0.032 0.000 1.816 127 c CB -1.142 41.345 42.510 -0.037 0.000 2.598 127 c HN 0.462 nan 8.230 nan 0.000 0.598 128 N N 3.443 122.134 118.700 -0.015 0.000 2.462 128 N HA 0.524 5.265 4.740 0.002 0.000 0.242 128 N C -0.311 175.198 175.510 -0.002 0.000 1.010 128 N CA -0.063 52.983 53.050 -0.007 0.000 0.939 128 N CB 0.613 39.094 38.487 -0.009 0.000 1.127 128 N HN 0.545 nan 8.380 nan 0.000 0.509 129 L N 0.000 121.227 121.223 0.006 0.000 2.949 129 L HA 0.000 4.341 4.340 0.002 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502