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 2zwl_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKSXXXGK KTAKTNTNEF LIDVDKGENY cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEcM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.723 174.700 0.039 0.000 1.109 6 T CA 0.000 62.117 62.100 0.029 0.000 1.349 6 T CB 0.000 68.879 68.868 0.019 0.000 0.612 7 V N -0.160 119.792 119.914 0.064 0.000 2.769 7 V HA 1.027 5.147 4.120 0.000 0.000 0.312 7 V C 0.528 176.691 176.094 0.115 0.000 1.061 7 V CA -0.765 61.586 62.300 0.085 0.000 0.931 7 V CB 1.132 33.025 31.823 0.118 0.000 1.010 7 V HN 1.700 nan 8.190 nan 0.000 0.433 8 A N 2.871 125.744 122.820 0.088 0.000 2.386 8 A HA 0.823 5.143 4.320 0.000 0.000 0.248 8 A C 0.795 178.465 177.584 0.144 0.000 1.082 8 A CA 0.149 52.228 52.037 0.070 0.000 0.789 8 A CB 0.284 19.273 19.000 -0.019 0.000 1.025 8 A HN 2.228 nan 8.150 nan 0.000 0.490 9 A N 0.480 123.330 122.820 0.050 0.000 2.386 9 A HA 0.605 4.926 4.320 0.000 0.000 0.246 9 A C -0.179 177.435 177.584 0.050 0.000 1.089 9 A CA 0.499 52.516 52.037 -0.034 0.000 0.790 9 A CB -0.110 18.625 19.000 -0.442 0.000 1.042 9 A HN 1.785 nan 8.150 nan 0.000 0.497 10 Y N -2.865 117.438 120.300 0.004 0.000 2.670 10 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 10 Y C -0.079 175.835 175.900 0.022 0.000 1.185 10 Y CA -1.198 56.899 58.100 -0.006 0.000 1.053 10 Y CB 0.584 39.045 38.460 0.002 0.000 1.298 10 Y HN 0.837 nan 8.280 nan 0.000 0.459 11 N N 0.329 119.149 118.700 0.200 0.000 2.740 11 N HA -0.203 4.537 4.740 0.000 0.000 0.248 11 N C -1.442 174.077 175.510 0.015 0.000 1.062 11 N CA 0.204 53.320 53.050 0.109 0.000 0.704 11 N CB -0.719 37.848 38.487 0.133 0.000 0.968 11 N HN 0.450 nan 8.380 nan 0.000 0.547 12 L N 1.090 122.309 121.223 -0.006 0.000 2.513 12 L HA 0.140 4.481 4.340 0.000 0.000 0.272 12 L C 0.795 177.612 176.870 -0.090 0.000 1.187 12 L CA 1.294 56.092 54.840 -0.070 0.000 0.895 12 L CB 0.914 42.884 42.059 -0.148 0.000 1.147 12 L HN 0.039 nan 8.230 nan 0.000 0.483 13 T N 1.525 115.987 114.554 -0.153 0.000 2.912 13 T HA 0.389 4.739 4.350 0.000 0.000 0.299 13 T C -1.081 173.482 174.700 -0.230 0.000 1.052 13 T CA -0.538 61.498 62.100 -0.106 0.000 0.996 13 T CB 0.780 69.625 68.868 -0.037 0.000 1.070 13 T HN 0.282 nan 8.240 nan 0.000 0.465 14 W N 2.655 123.882 121.300 -0.122 0.000 2.338 14 W HA 0.511 5.171 4.660 0.000 0.000 0.307 14 W C 0.375 176.766 176.519 -0.212 0.000 1.167 14 W CA -0.798 56.381 57.345 -0.278 0.000 1.208 14 W CB 0.823 29.920 29.460 -0.605 0.000 1.228 14 W HN 0.081 nan 8.180 nan 0.000 0.499 15 K N 3.151 123.554 120.400 0.005 0.000 2.464 15 K HA 0.405 4.725 4.320 0.000 0.000 0.252 15 K C -0.818 175.788 176.600 0.010 0.000 1.000 15 K CA -0.510 55.777 56.287 -0.000 0.000 0.951 15 K CB 1.708 34.187 32.500 -0.035 0.000 1.183 15 K HN 0.320 nan 8.250 nan 0.000 0.445 16 S N 1.601 117.322 115.700 0.036 0.000 2.614 16 S HA 0.599 5.069 4.470 0.000 0.000 0.288 16 S C -1.165 173.463 174.600 0.046 0.000 1.137 16 S CA -0.337 57.904 58.200 0.068 0.000 0.992 16 S CB 1.036 64.334 63.200 0.162 0.000 1.026 16 S HN 0.405 nan 8.310 nan 0.000 0.486 17 T N 4.786 119.350 114.554 0.018 0.000 2.937 17 T HA 0.421 4.771 4.350 0.000 0.000 0.297 17 T C -0.534 174.146 174.700 -0.034 0.000 0.991 17 T CA -0.720 61.368 62.100 -0.020 0.000 0.990 17 T CB 0.952 69.818 68.868 -0.004 0.000 0.991 17 T HN 0.751 nan 8.240 nan 0.000 0.440 18 N N 2.078 120.709 118.700 -0.116 0.000 2.721 18 N HA -0.206 4.535 4.740 0.000 0.000 0.249 18 N C 0.101 175.657 175.510 0.076 0.000 1.072 18 N CA 0.944 53.954 53.050 -0.066 0.000 0.710 18 N CB -1.297 37.227 38.487 0.062 0.000 0.993 18 N HN 0.853 nan 8.380 nan 0.000 0.547 19 F N -3.340 116.684 119.950 0.124 0.000 2.656 19 F HA -0.260 4.267 4.527 0.000 0.000 0.381 19 F C 0.999 176.865 175.800 0.110 0.000 0.603 19 F CA 0.844 58.919 58.000 0.126 0.000 1.335 19 F CB -0.949 38.107 39.000 0.093 0.000 1.836 19 F HN 0.022 nan 8.300 nan 0.000 0.290 20 K N 2.362 122.871 120.400 0.182 0.000 2.336 20 K HA 0.314 4.634 4.320 0.000 0.000 0.290 20 K C -0.080 176.588 176.600 0.114 0.000 1.067 20 K CA 0.510 56.871 56.287 0.124 0.000 0.962 20 K CB 0.395 32.933 32.500 0.063 0.000 1.008 20 K HN 0.082 nan 8.250 nan 0.000 0.467 21 T N 5.392 120.025 114.554 0.132 0.000 2.791 21 T HA 0.518 4.868 4.350 0.000 0.000 0.288 21 T C 0.240 174.991 174.700 0.085 0.000 0.999 21 T CA -0.513 61.661 62.100 0.123 0.000 0.952 21 T CB 0.719 69.706 68.868 0.199 0.000 0.938 21 T HN 0.351 nan 8.240 nan 0.000 0.444 22 I N 3.584 124.170 120.570 0.027 0.000 2.436 22 I HA 0.394 4.564 4.170 0.000 0.000 0.289 22 I C -0.783 175.252 176.117 -0.136 0.000 1.010 22 I CA -1.132 60.144 61.300 -0.040 0.000 1.098 22 I CB 2.044 40.009 38.000 -0.058 0.000 1.266 22 I HN 0.358 nan 8.210 nan 0.000 0.434 23 L N 6.924 128.012 121.223 -0.224 0.000 2.305 23 L HA 0.434 4.774 4.340 0.000 0.000 0.281 23 L C -0.316 176.453 176.870 -0.168 0.000 1.085 23 L CA 0.510 55.111 54.840 -0.398 0.000 0.813 23 L CB 0.710 42.446 42.059 -0.539 0.000 1.157 23 L HN 0.557 nan 8.230 nan 0.000 0.436 24 E N 3.556 123.644 120.200 -0.188 0.000 2.299 24 E HA 0.646 4.996 4.350 0.000 0.000 0.265 24 E C -1.729 174.834 176.600 -0.063 0.000 0.911 24 E CA -0.488 55.766 56.400 -0.243 0.000 0.789 24 E CB 1.924 31.473 29.700 -0.251 0.000 1.246 24 E HN 0.656 nan 8.360 nan 0.000 0.427 25 W N 0.080 121.187 121.300 -0.321 0.000 2.895 25 W HA 0.508 5.169 4.660 0.001 0.000 0.377 25 W C -1.390 174.889 176.519 -0.401 0.000 1.191 25 W CA -0.688 56.435 57.345 -0.370 0.000 1.179 25 W CB 0.496 29.696 29.460 -0.434 0.000 1.469 25 W HN 0.136 nan 8.180 nan 0.000 0.577 26 E N 1.339 121.389 120.200 -0.249 0.000 2.320 26 E HA 0.570 4.920 4.350 0.000 0.000 0.264 26 E C -2.506 173.871 176.600 -0.372 0.000 0.923 26 E CA -1.704 54.395 56.400 -0.502 0.000 0.796 26 E CB 2.670 31.751 29.700 -1.031 0.000 1.262 26 E HN 0.202 nan 8.360 nan 0.000 0.428 27 P HA 0.294 nan 4.420 nan 0.000 0.309 27 P C -0.881 176.462 177.300 0.073 0.000 1.302 27 P CA -0.821 62.241 63.100 -0.063 0.000 0.835 27 P CB 1.144 32.923 31.700 0.132 0.000 1.324 28 K N 1.619 122.051 120.400 0.053 0.000 2.382 28 K HA 0.183 4.503 4.320 0.000 0.000 0.286 28 K C -1.764 174.910 176.600 0.123 0.000 1.062 28 K CA -1.353 54.973 56.287 0.064 0.000 1.000 28 K CB -1.167 31.351 32.500 0.030 0.000 0.954 28 K HN 0.392 nan 8.250 nan 0.000 0.470 29 P HA -0.038 nan 4.420 nan 0.000 0.260 29 P C -0.486 176.849 177.300 0.058 0.000 1.185 29 P CA -0.018 63.156 63.100 0.124 0.000 0.763 29 P CB 0.453 32.221 31.700 0.114 0.000 0.776 30 V N 4.853 124.791 119.914 0.040 0.000 2.357 30 V HA 0.189 4.309 4.120 0.000 0.000 0.281 30 V C 0.548 176.650 176.094 0.014 0.000 1.015 30 V CA -0.669 61.648 62.300 0.029 0.000 0.827 30 V CB 0.390 32.235 31.823 0.037 0.000 1.018 30 V HN 0.645 nan 8.190 nan 0.000 0.432 31 N N 3.526 122.230 118.700 0.006 0.000 2.738 31 N HA -0.196 4.544 4.740 0.000 0.000 0.249 31 N C -0.205 175.299 175.510 -0.011 0.000 1.047 31 N CA 1.176 54.227 53.050 0.001 0.000 0.707 31 N CB -0.365 38.126 38.487 0.007 0.000 0.937 31 N HN 0.957 nan 8.380 nan 0.000 0.545 32 Q N -0.178 119.596 119.800 -0.042 0.000 2.281 32 Q HA 0.482 4.822 4.340 0.000 0.000 0.263 32 Q C -0.931 174.930 176.000 -0.232 0.000 0.989 32 Q CA -0.717 55.016 55.803 -0.116 0.000 0.852 32 Q CB 1.909 30.566 28.738 -0.136 0.000 1.337 32 Q HN 0.125 nan 8.270 nan 0.000 0.418 33 V N 0.567 120.383 119.914 -0.164 0.000 3.096 33 V HA 0.760 4.880 4.120 0.000 0.000 0.319 33 V C -1.376 174.639 176.094 -0.131 0.000 1.103 33 V CA -0.435 61.814 62.300 -0.084 0.000 1.016 33 V CB 1.512 33.435 31.823 0.168 0.000 1.090 33 V HN 0.742 nan 8.190 nan 0.000 0.449 34 Y N -0.858 119.675 120.300 0.389 0.000 2.576 34 Y HA 0.823 5.374 4.550 0.000 0.000 0.346 34 Y C 0.204 176.290 175.900 0.310 0.000 1.018 34 Y CA -0.771 57.525 58.100 0.327 0.000 1.050 34 Y CB 2.614 41.245 38.460 0.286 0.000 1.280 34 Y HN 0.779 nan 8.280 nan 0.000 0.474 35 T N 1.558 116.370 114.554 0.430 0.000 3.032 35 T HA 0.536 4.886 4.350 0.000 0.000 0.312 35 T C -1.325 173.456 174.700 0.135 0.000 1.078 35 T CA -0.617 61.630 62.100 0.244 0.000 1.028 35 T CB 1.433 70.466 68.868 0.276 0.000 1.091 35 T HN 0.336 nan 8.240 nan 0.000 0.457 36 V N 3.598 123.501 119.914 -0.019 0.000 2.630 36 V HA 0.550 4.670 4.120 0.000 0.000 0.305 36 V C -0.214 175.880 176.094 0.000 0.000 1.046 36 V CA -0.704 61.521 62.300 -0.124 0.000 0.934 36 V CB 1.877 33.597 31.823 -0.172 0.000 1.003 36 V HN 0.793 nan 8.190 nan 0.000 0.451 37 Q N 3.006 122.814 119.800 0.012 0.000 2.375 37 Q HA 0.694 5.034 4.340 0.000 0.000 0.271 37 Q C -1.222 174.970 176.000 0.320 0.000 1.074 37 Q CA -0.578 55.353 55.803 0.214 0.000 0.808 37 Q CB 3.317 32.225 28.738 0.283 0.000 1.327 37 Q HN 0.712 nan 8.270 nan 0.000 0.441 38 I N 0.871 121.672 120.570 0.385 0.000 2.769 38 I HA 0.649 4.819 4.170 0.000 0.000 0.298 38 I C -1.241 175.017 176.117 0.236 0.000 1.128 38 I CA -0.297 61.220 61.300 0.361 0.000 1.031 38 I CB 2.037 40.206 38.000 0.283 0.000 1.235 38 I HN 0.868 nan 8.210 nan 0.000 0.423 39 S N 2.831 118.559 115.700 0.046 0.000 2.636 39 S HA 0.617 5.087 4.470 0.000 0.000 0.268 39 S C -0.761 173.712 174.600 -0.212 0.000 1.159 39 S CA -0.466 57.591 58.200 -0.240 0.000 0.815 39 S CB 1.578 64.205 63.200 -0.955 0.000 1.130 39 S HN 0.758 nan 8.310 nan 0.000 0.471 40 T N -1.208 113.162 114.554 -0.307 0.000 2.952 40 T HA 0.503 4.853 4.350 0.000 0.000 0.286 40 T C 1.079 175.587 174.700 -0.321 0.000 1.024 40 T CA -0.646 61.236 62.100 -0.363 0.000 1.029 40 T CB 1.517 70.151 68.868 -0.389 0.000 1.094 40 T HN 0.917 nan 8.240 nan 0.000 0.515 41 K N 0.839 121.090 120.400 -0.248 0.000 2.071 41 K HA -0.240 4.081 4.320 0.000 0.000 0.217 41 K C 1.590 178.090 176.600 -0.167 0.000 1.054 41 K CA 2.353 58.536 56.287 -0.175 0.000 0.937 41 K CB -0.562 31.863 32.500 -0.126 0.000 0.719 41 K HN 0.753 nan 8.250 nan 0.000 0.454 42 S N -1.147 114.456 115.700 -0.162 0.000 2.664 42 S HA 0.315 4.785 4.470 0.000 0.000 0.245 42 S C 0.204 174.720 174.600 -0.141 0.000 1.019 42 S CA -0.459 57.665 58.200 -0.126 0.000 0.996 42 S CB 1.115 64.263 63.200 -0.087 0.000 0.878 42 S HN 0.392 nan 8.310 nan 0.000 0.493 43 G N 0.402 109.079 108.800 -0.205 0.000 2.491 43 G HA2 0.553 4.513 3.960 0.000 0.000 0.327 43 G HA3 0.553 4.513 3.960 0.000 0.000 0.327 43 G C -1.031 173.727 174.900 -0.236 0.000 1.189 43 G CA -0.626 44.366 45.100 -0.180 0.000 0.956 43 G HN 0.200 nan 8.290 nan 0.000 0.491 44 D N -0.642 119.679 120.400 -0.132 0.000 2.357 44 D HA 0.143 4.783 4.640 0.000 0.000 0.242 44 D C -0.360 175.875 176.300 -0.109 0.000 1.153 44 D CA 0.374 54.329 54.000 -0.075 0.000 0.918 44 D CB 0.775 41.594 40.800 0.033 0.000 1.181 44 D HN 0.310 nan 8.370 nan 0.000 0.435 45 W N 1.030 122.370 121.300 0.065 0.000 2.287 45 W HA 0.226 4.886 4.660 -0.000 0.000 0.313 45 W C 1.044 177.620 176.519 0.095 0.000 1.267 45 W CA -0.379 57.017 57.345 0.084 0.000 1.201 45 W CB 0.721 30.233 29.460 0.086 0.000 1.196 45 W HN -0.198 nan 8.180 nan 0.000 0.536 46 K N 2.496 123.095 120.400 0.330 0.000 2.244 46 K HA 0.397 4.717 4.320 0.000 0.000 0.260 46 K C -0.540 176.215 176.600 0.258 0.000 0.951 46 K CA -0.414 56.022 56.287 0.248 0.000 0.826 46 K CB 1.658 34.267 32.500 0.181 0.000 1.108 46 K HN 0.370 nan 8.250 nan 0.000 0.433 47 S N 3.027 118.887 115.700 0.266 0.000 2.562 47 S HA 0.409 4.880 4.470 0.000 0.000 0.275 47 S C -0.526 174.093 174.600 0.031 0.000 1.281 47 S CA -0.503 57.845 58.200 0.247 0.000 1.045 47 S CB 0.812 64.269 63.200 0.428 0.000 0.962 47 S HN 0.403 nan 8.310 nan 0.000 0.503 48 K N 0.230 120.451 120.400 -0.297 0.000 2.509 48 K HA 0.377 4.697 4.320 0.000 0.000 0.266 48 K C -0.751 175.409 176.600 -0.733 0.000 0.987 48 K CA -0.814 55.110 56.287 -0.605 0.000 0.868 48 K CB 1.578 33.952 32.500 -0.209 0.000 1.421 48 K HN 0.744 nan 8.250 nan 0.000 0.444 49 c N 1.649 119.831 118.600 -0.697 0.000 3.727 49 c HA -0.147 4.423 4.570 0.000 0.000 0.293 49 c C 0.184 174.103 174.090 -0.284 0.000 1.339 49 c CA -0.137 55.991 56.329 -0.335 0.000 2.150 49 c CB -2.979 39.492 42.510 -0.064 0.000 1.383 49 c HN 0.568 nan 8.230 nan 0.000 0.614 50 F N 0.206 120.151 119.950 -0.007 0.000 2.571 50 F HA 0.314 4.841 4.527 0.000 0.000 0.390 50 F C 1.153 176.915 175.800 -0.063 0.000 1.043 50 F CA 0.257 58.146 58.000 -0.184 0.000 1.164 50 F CB -0.440 38.449 39.000 -0.185 0.000 1.049 50 F HN 0.507 nan 8.300 nan 0.000 0.552 51 Y N 0.124 120.589 120.300 0.274 0.000 3.108 51 Y HA -0.297 4.254 4.550 0.000 0.000 0.208 51 Y C 0.960 176.975 175.900 0.192 0.000 1.245 51 Y CA 0.540 58.760 58.100 0.199 0.000 1.171 51 Y CB -2.397 36.121 38.460 0.097 0.000 1.331 51 Y HN 0.709 nan 8.280 nan 0.000 0.534 52 T N -0.470 114.278 114.554 0.323 0.000 2.904 52 T HA 0.396 4.746 4.350 0.000 0.000 0.290 52 T C 1.290 176.178 174.700 0.313 0.000 1.018 52 T CA 0.202 62.466 62.100 0.274 0.000 1.075 52 T CB 0.938 69.949 68.868 0.239 0.000 0.986 52 T HN 0.453 nan 8.240 nan 0.000 0.523 53 T N 0.491 115.177 114.554 0.219 0.000 3.069 53 T HA 0.236 4.586 4.350 0.000 0.000 0.252 53 T C 0.262 175.075 174.700 0.188 0.000 1.053 53 T CA -0.405 61.813 62.100 0.197 0.000 0.964 53 T CB 0.098 69.032 68.868 0.110 0.000 1.005 53 T HN 0.527 nan 8.240 nan 0.000 0.532 54 D N 2.958 123.435 120.400 0.127 0.000 2.383 54 D HA 0.239 4.879 4.640 0.000 0.000 0.248 54 D C 0.713 176.897 176.300 -0.194 0.000 1.170 54 D CA 0.101 54.079 54.000 -0.037 0.000 0.977 54 D CB 1.307 42.053 40.800 -0.090 0.000 1.120 54 D HN 0.349 nan 8.370 nan 0.000 0.481 55 T N -2.638 111.576 114.554 -0.565 0.000 3.242 55 T HA 0.330 4.680 4.350 0.000 0.000 0.253 55 T C 0.079 173.639 174.700 -1.900 0.000 0.946 55 T CA -0.669 60.573 62.100 -1.431 0.000 0.944 55 T CB -0.426 67.833 68.868 -1.015 0.000 1.122 55 T HN 0.539 nan 8.240 nan 0.000 0.546 56 E N -0.740 118.636 120.200 -1.374 0.000 2.392 56 E HA 0.603 4.953 4.350 0.000 0.000 0.279 56 E C -1.874 174.538 176.600 -0.312 0.000 0.964 56 E CA -1.286 54.620 56.400 -0.824 0.000 0.777 56 E CB 1.553 30.990 29.700 -0.439 0.000 1.249 56 E HN 0.162 nan 8.360 nan 0.000 0.449 57 c N 2.139 120.706 118.600 -0.055 0.000 2.642 57 c HA 0.424 4.994 4.570 0.000 0.000 0.344 57 c C -1.413 172.671 174.090 -0.010 0.000 1.110 57 c CA -0.549 55.806 56.329 0.042 0.000 1.298 57 c CB 0.916 43.525 42.510 0.166 0.000 1.827 57 c HN 0.891 nan 8.230 nan 0.000 0.467 58 D N 3.802 124.195 120.400 -0.012 0.000 2.325 58 D HA 0.335 4.975 4.640 0.000 0.000 0.251 58 D C 0.398 176.710 176.300 0.020 0.000 1.196 58 D CA 0.105 54.107 54.000 0.003 0.000 0.866 58 D CB 0.667 41.473 40.800 0.009 0.000 1.101 58 D HN 0.641 nan 8.370 nan 0.000 0.476 59 L N 3.317 124.569 121.223 0.048 0.000 2.910 59 L HA 0.116 4.457 4.340 0.000 0.000 0.252 59 L C 1.833 178.746 176.870 0.071 0.000 1.195 59 L CA -0.189 54.693 54.840 0.070 0.000 1.003 59 L CB 0.189 42.327 42.059 0.132 0.000 1.328 59 L HN 0.388 nan 8.230 nan 0.000 0.540 60 T N -0.275 114.327 114.554 0.079 0.000 2.635 60 T HA -0.201 4.150 4.350 0.000 0.000 0.267 60 T C 1.309 176.052 174.700 0.071 0.000 1.040 60 T CA 1.878 64.035 62.100 0.096 0.000 1.156 60 T CB -0.095 68.838 68.868 0.108 0.000 0.863 60 T HN 0.326 nan 8.240 nan 0.000 0.430 61 D N 0.709 121.147 120.400 0.064 0.000 2.221 61 D HA -0.075 4.565 4.640 0.000 0.000 0.204 61 D C 2.237 178.556 176.300 0.032 0.000 0.982 61 D CA 0.770 54.802 54.000 0.054 0.000 0.857 61 D CB -0.127 40.707 40.800 0.056 0.000 0.934 61 D HN 0.418 nan 8.370 nan 0.000 0.475 62 E N 0.309 120.518 120.200 0.015 0.000 2.060 62 E HA -0.044 4.306 4.350 0.000 0.000 0.189 62 E C 2.392 178.931 176.600 -0.102 0.000 0.974 62 E CA 0.269 56.667 56.400 -0.003 0.000 0.808 62 E CB -0.285 29.423 29.700 0.014 0.000 0.768 62 E HN 0.454 nan 8.360 nan 0.000 0.453 63 I N -0.144 120.286 120.570 -0.233 0.000 2.546 63 I HA -0.125 4.045 4.170 0.000 0.000 0.255 63 I C 2.183 178.242 176.117 -0.097 0.000 1.163 63 I CA 0.722 61.756 61.300 -0.444 0.000 1.457 63 I CB -0.977 36.786 38.000 -0.394 0.000 1.092 63 I HN -0.065 nan 8.210 nan 0.000 0.434 64 V N -1.235 118.661 119.914 -0.031 0.000 3.305 64 V HA 0.003 4.124 4.120 0.000 0.000 0.269 64 V C 2.173 178.240 176.094 -0.045 0.000 1.157 64 V CA 1.081 63.350 62.300 -0.053 0.000 1.157 64 V CB -1.430 30.381 31.823 -0.020 0.000 0.772 64 V HN 0.430 nan 8.190 nan 0.000 0.498 65 K N 0.698 121.102 120.400 0.007 0.000 2.148 65 K HA -0.034 4.286 4.320 0.000 0.000 0.204 65 K C 0.521 177.133 176.600 0.019 0.000 1.050 65 K CA 1.394 57.693 56.287 0.020 0.000 0.942 65 K CB 0.022 32.556 32.500 0.057 0.000 0.724 65 K HN 0.560 nan 8.250 nan 0.000 0.446 66 D N -0.364 120.078 120.400 0.070 0.000 2.362 66 D HA -0.014 4.626 4.640 0.000 0.000 0.232 66 D C 0.521 176.884 176.300 0.104 0.000 1.329 66 D CA -0.206 53.819 54.000 0.041 0.000 0.944 66 D CB 1.090 41.909 40.800 0.031 0.000 1.471 66 D HN -0.107 nan 8.370 nan 0.000 0.533 67 V N 1.553 121.461 119.914 -0.009 0.000 2.867 67 V HA -0.032 4.089 4.120 0.000 0.000 0.260 67 V C 1.591 177.747 176.094 0.103 0.000 1.099 67 V CA 1.110 63.438 62.300 0.047 0.000 1.122 67 V CB -0.476 31.244 31.823 -0.171 0.000 0.708 67 V HN 0.268 nan 8.190 nan 0.000 0.490 68 K N -0.475 119.909 120.400 -0.026 0.000 2.400 68 K HA 0.144 4.464 4.320 0.000 0.000 0.194 68 K C 0.993 177.540 176.600 -0.089 0.000 1.033 68 K CA -0.076 56.154 56.287 -0.095 0.000 1.021 68 K CB 0.074 32.432 32.500 -0.236 0.000 0.808 68 K HN 0.488 nan 8.250 nan 0.000 0.505 69 Q N 0.678 120.422 119.800 -0.093 0.000 2.382 69 Q HA 0.104 4.444 4.340 0.000 0.000 0.229 69 Q C -0.275 175.537 176.000 -0.313 0.000 1.006 69 Q CA 0.581 56.219 55.803 -0.275 0.000 0.916 69 Q CB 1.251 29.687 28.738 -0.504 0.000 1.235 69 Q HN -0.067 nan 8.270 nan 0.000 0.512 70 T N 2.342 116.665 114.554 -0.385 0.000 2.756 70 T HA 0.452 4.802 4.350 0.000 0.000 0.290 70 T C -0.851 173.635 174.700 -0.358 0.000 0.985 70 T CA -0.293 61.652 62.100 -0.259 0.000 0.955 70 T CB 0.021 68.795 68.868 -0.157 0.000 0.930 70 T HN 0.199 nan 8.240 nan 0.000 0.451 71 Y N 2.386 122.648 120.300 -0.064 0.000 2.419 71 Y HA 0.658 5.208 4.550 0.001 0.000 0.328 71 Y C 0.048 176.011 175.900 0.105 0.000 1.162 71 Y CA -1.457 56.650 58.100 0.012 0.000 1.174 71 Y CB 1.060 39.559 38.460 0.065 0.000 1.228 71 Y HN 0.269 nan 8.280 nan 0.000 0.473 72 L N 2.270 123.676 121.223 0.305 0.000 2.386 72 L HA 0.882 5.222 4.340 0.000 0.000 0.271 72 L C -1.070 176.087 176.870 0.477 0.000 0.993 72 L CA -0.559 54.504 54.840 0.372 0.000 0.819 72 L CB 1.434 43.646 42.059 0.255 0.000 1.294 72 L HN 0.809 nan 8.230 nan 0.000 0.414 73 A N 5.452 128.573 122.820 0.500 0.000 2.430 73 A HA 0.991 5.311 4.320 0.000 0.000 0.300 73 A C -1.069 176.591 177.584 0.126 0.000 1.124 73 A CA -0.703 51.534 52.037 0.334 0.000 0.766 73 A CB 1.862 20.966 19.000 0.174 0.000 1.328 73 A HN 0.780 nan 8.150 nan 0.000 0.424 74 R N -0.278 120.161 120.500 -0.101 0.000 2.604 74 R HA 0.646 4.987 4.340 0.000 0.000 0.270 74 R C -2.178 173.750 176.300 -0.620 0.000 1.052 74 R CA -0.705 55.182 56.100 -0.354 0.000 0.902 74 R CB 1.395 31.407 30.300 -0.481 0.000 1.233 74 R HN 0.343 nan 8.270 nan 0.000 0.455 75 V N 3.406 122.916 119.914 -0.673 0.000 2.347 75 V HA 0.418 4.538 4.120 0.000 0.000 0.280 75 V C -0.710 175.040 176.094 -0.573 0.000 1.021 75 V CA -0.510 61.323 62.300 -0.779 0.000 0.847 75 V CB 0.736 31.824 31.823 -1.225 0.000 0.990 75 V HN 0.523 nan 8.190 nan 0.000 0.444 76 F N 2.210 122.040 119.950 -0.201 0.000 2.385 76 F HA 0.541 5.068 4.527 0.000 0.000 0.336 76 F C 0.905 176.573 175.800 -0.221 0.000 1.100 76 F CA -0.080 57.790 58.000 -0.217 0.000 1.116 76 F CB 1.593 40.425 39.000 -0.280 0.000 1.166 76 F HN 0.358 nan 8.300 nan 0.000 0.511 77 S N 2.194 117.810 115.700 -0.142 0.000 2.482 77 S HA 0.681 5.151 4.470 0.000 0.000 0.303 77 S C -1.458 172.880 174.600 -0.436 0.000 1.091 77 S CA -0.607 57.494 58.200 -0.164 0.000 1.057 77 S CB 0.836 64.048 63.200 0.021 0.000 1.031 77 S HN 0.382 nan 8.310 nan 0.000 0.485 78 Y N 2.056 122.369 120.300 0.022 0.000 2.536 78 Y HA 0.533 5.083 4.550 0.000 0.000 0.347 78 Y C -2.231 173.652 175.900 -0.029 0.000 1.000 78 Y CA -2.292 55.824 58.100 0.027 0.000 1.051 78 Y CB 1.193 39.698 38.460 0.075 0.000 1.259 78 Y HN 0.408 nan 8.280 nan 0.000 0.468 92 P HA 0.288 nan 4.420 nan 0.000 0.274 92 P C -0.553 176.863 177.300 0.193 0.000 1.246 92 P CA -0.445 62.678 63.100 0.038 0.000 0.795 92 P CB 0.700 32.317 31.700 -0.138 0.000 1.006 93 L N 1.707 122.991 121.223 0.102 0.000 2.426 93 L HA 0.275 4.615 4.340 0.000 0.000 0.271 93 L C 0.243 177.231 176.870 0.196 0.000 1.169 93 L CA -0.321 54.577 54.840 0.096 0.000 0.836 93 L CB -0.299 41.766 42.059 0.011 0.000 1.112 93 L HN 0.565 nan 8.230 nan 0.000 0.465 94 Y N 0.563 120.841 120.300 -0.037 0.000 2.725 94 Y HA 0.759 5.309 4.550 0.000 0.000 0.333 94 Y C -1.227 174.555 175.900 -0.196 0.000 1.242 94 Y CA -1.458 56.528 58.100 -0.190 0.000 1.059 94 Y CB 1.537 39.755 38.460 -0.403 0.000 1.306 94 Y HN 0.456 nan 8.280 nan 0.000 0.454 95 E N 1.116 121.203 120.200 -0.188 0.000 2.308 95 E HA 0.436 4.786 4.350 0.000 0.000 0.275 95 E C -1.892 174.649 176.600 -0.098 0.000 0.890 95 E CA -0.661 55.622 56.400 -0.195 0.000 0.754 95 E CB 1.370 30.973 29.700 -0.163 0.000 1.207 95 E HN 0.660 nan 8.360 nan 0.000 0.426 96 N N 1.137 119.822 118.700 -0.025 0.000 2.515 96 N HA 0.346 5.086 4.740 0.000 0.000 0.279 96 N C -0.600 174.926 175.510 0.027 0.000 1.164 96 N CA -0.262 52.812 53.050 0.040 0.000 0.982 96 N CB 1.457 40.018 38.487 0.123 0.000 1.170 96 N HN 0.589 nan 8.380 nan 0.000 0.474 97 S N 0.505 116.250 115.700 0.075 0.000 2.713 97 S HA 0.617 5.088 4.470 0.000 0.000 0.283 97 S C -2.544 172.223 174.600 0.278 0.000 1.161 97 S CA -1.088 57.179 58.200 0.112 0.000 0.999 97 S CB 1.463 64.693 63.200 0.050 0.000 1.039 97 S HN 0.336 nan 8.310 nan 0.000 0.548 98 P HA 0.255 nan 4.420 nan 0.000 0.274 98 P C -0.632 176.926 177.300 0.431 0.000 1.246 98 P CA -0.433 62.872 63.100 0.343 0.000 0.795 98 P CB 0.332 32.223 31.700 0.317 0.000 1.006 99 E N -0.008 120.346 120.200 0.256 0.000 2.404 99 E HA 0.216 4.566 4.350 0.000 0.000 0.261 99 E C -0.859 175.801 176.600 0.100 0.000 1.074 99 E CA 0.258 56.769 56.400 0.185 0.000 0.917 99 E CB 0.232 29.988 29.700 0.095 0.000 0.965 99 E HN 0.339 nan 8.360 nan 0.000 0.433 100 F N 1.142 120.936 119.950 -0.260 0.000 2.579 100 F HA 0.222 4.749 4.527 0.000 0.000 0.325 100 F C -0.952 174.705 175.800 -0.238 0.000 1.162 100 F CA -0.551 57.124 58.000 -0.542 0.000 0.946 100 F CB 1.705 39.732 39.000 -1.621 0.000 1.211 100 F HN 0.132 nan 8.300 nan 0.000 0.447 101 T N 8.704 122.815 114.554 -0.739 0.000 2.947 101 T HA 0.234 4.584 4.350 0.000 0.000 0.337 101 T C -1.980 172.270 174.700 -0.751 0.000 1.139 101 T CA -1.231 60.575 62.100 -0.491 0.000 0.992 101 T CB 1.234 69.965 68.868 -0.227 0.000 1.043 101 T HN 0.333 nan 8.240 nan 0.000 0.498 102 P HA -0.239 nan 4.420 nan 0.000 0.216 102 P C 1.174 178.500 177.300 0.044 0.000 1.167 102 P CA 1.141 64.043 63.100 -0.329 0.000 0.933 102 P CB -0.001 31.830 31.700 0.219 0.000 0.793 103 Y N -0.103 120.283 120.300 0.143 0.000 2.139 103 Y HA -0.221 4.330 4.550 0.001 0.000 0.282 103 Y C 2.085 178.100 175.900 0.191 0.000 1.179 103 Y CA 1.628 59.880 58.100 0.253 0.000 1.161 103 Y CB -0.900 37.635 38.460 0.125 0.000 0.970 103 Y HN -0.156 nan 8.280 nan 0.000 0.511 104 L N -0.287 121.008 121.223 0.120 0.000 2.270 104 L HA -0.050 4.290 4.340 0.000 0.000 0.210 104 L C 1.607 178.425 176.870 -0.086 0.000 1.104 104 L CA 1.462 56.309 54.840 0.012 0.000 0.804 104 L CB -0.273 41.792 42.059 0.011 0.000 0.937 104 L HN 0.367 nan 8.230 nan 0.000 0.450 105 E N -1.781 118.321 120.200 -0.164 0.000 2.641 105 E HA 0.067 4.417 4.350 0.000 0.000 0.224 105 E C 0.538 177.134 176.600 -0.007 0.000 0.951 105 E CA -0.122 56.220 56.400 -0.096 0.000 1.102 105 E CB 0.275 29.941 29.700 -0.056 0.000 1.091 105 E HN -0.037 nan 8.360 nan 0.000 0.507 106 T N 1.833 116.341 114.554 -0.075 0.000 2.870 106 T HA 0.066 4.416 4.350 0.000 0.000 0.300 106 T C 0.187 174.816 174.700 -0.117 0.000 0.989 106 T CA -0.335 61.735 62.100 -0.050 0.000 1.139 106 T CB 0.242 68.885 68.868 -0.374 0.000 0.920 106 T HN 0.084 nan 8.240 nan 0.000 0.537 107 N N 4.433 123.102 118.700 -0.051 0.000 2.454 107 N HA 0.096 4.837 4.740 0.000 0.000 0.254 107 N C -0.212 175.240 175.510 -0.097 0.000 1.228 107 N CA 0.032 53.044 53.050 -0.063 0.000 0.900 107 N CB 0.540 39.015 38.487 -0.020 0.000 1.089 107 N HN 0.579 nan 8.380 nan 0.000 0.449 108 L N 1.513 122.677 121.223 -0.099 0.000 2.319 108 L HA 0.260 4.600 4.340 0.000 0.000 0.280 108 L C 1.568 178.425 176.870 -0.022 0.000 1.099 108 L CA -0.557 54.235 54.840 -0.080 0.000 0.828 108 L CB 0.549 42.536 42.059 -0.120 0.000 1.150 108 L HN 0.472 nan 8.230 nan 0.000 0.442 109 G N 2.178 110.982 108.800 0.008 0.000 2.636 109 G HA2 0.045 4.005 3.960 0.000 0.000 0.246 109 G HA3 0.045 4.005 3.960 0.000 0.000 0.246 109 G C -0.318 174.608 174.900 0.044 0.000 1.216 109 G CA -0.405 44.709 45.100 0.024 0.000 0.854 109 G HN 0.686 nan 8.290 nan 0.000 0.572 110 Q N 0.688 120.512 119.800 0.039 0.000 2.274 110 Q HA 0.156 4.497 4.340 0.000 0.000 0.280 110 Q C -1.990 174.050 176.000 0.067 0.000 1.047 110 Q CA -1.077 54.756 55.803 0.051 0.000 0.907 110 Q CB 0.634 29.396 28.738 0.039 0.000 1.171 110 Q HN 0.219 nan 8.270 nan 0.000 0.381 111 P HA 0.236 nan 4.420 nan 0.000 0.277 111 P C -1.214 176.116 177.300 0.049 0.000 1.271 111 P CA -0.414 62.737 63.100 0.085 0.000 0.795 111 P CB 0.942 32.715 31.700 0.121 0.000 1.101 112 T N 0.449 115.014 114.554 0.019 0.000 2.928 112 T HA 0.432 4.782 4.350 0.000 0.000 0.296 112 T C -0.026 174.676 174.700 0.004 0.000 1.000 112 T CA -0.404 61.709 62.100 0.022 0.000 0.989 112 T CB 0.330 69.210 68.868 0.020 0.000 1.005 112 T HN 0.180 nan 8.240 nan 0.000 0.442 113 I N 3.333 123.927 120.570 0.039 0.000 2.517 113 I HA 0.073 4.243 4.170 0.000 0.000 0.285 113 I C 1.809 177.947 176.117 0.034 0.000 1.106 113 I CA 0.070 61.402 61.300 0.053 0.000 1.402 113 I CB 1.042 39.124 38.000 0.136 0.000 1.399 113 I HN 0.761 nan 8.210 nan 0.000 0.535 114 Q N 4.833 124.629 119.800 -0.007 0.000 2.137 114 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 114 Q C 0.277 176.233 176.000 -0.073 0.000 0.960 114 Q CA 1.021 56.803 55.803 -0.035 0.000 0.847 114 Q CB 0.441 29.150 28.738 -0.048 0.000 0.915 114 Q HN 0.882 nan 8.270 nan 0.000 0.448 115 S N -1.757 113.899 115.700 -0.074 0.000 2.663 115 S HA 0.488 4.959 4.470 0.000 0.000 0.264 115 S C -1.524 173.015 174.600 -0.102 0.000 1.112 115 S CA -0.899 57.168 58.200 -0.222 0.000 0.823 115 S CB 0.534 63.608 63.200 -0.210 0.000 1.111 115 S HN 0.344 nan 8.310 nan 0.000 0.476 116 F N -0.928 118.967 119.950 -0.091 0.000 2.722 116 F HA 0.776 5.303 4.527 0.000 0.000 0.336 116 F C -0.916 174.829 175.800 -0.093 0.000 1.216 116 F CA -0.705 57.207 58.000 -0.146 0.000 1.065 116 F CB 1.158 40.016 39.000 -0.237 0.000 1.325 116 F HN 0.863 nan 8.300 nan 0.000 0.524 117 E N 3.643 123.872 120.200 0.049 0.000 2.183 117 E HA 0.408 4.758 4.350 0.000 0.000 0.271 117 E C -1.331 175.287 176.600 0.031 0.000 0.919 117 E CA -0.838 55.575 56.400 0.022 0.000 0.781 117 E CB 1.801 31.485 29.700 -0.026 0.000 1.140 117 E HN 0.838 nan 8.360 nan 0.000 0.402 118 Q N 2.395 122.221 119.800 0.042 0.000 2.293 118 Q HA 0.372 4.712 4.340 0.000 0.000 0.261 118 Q C -0.489 175.515 176.000 0.008 0.000 0.960 118 Q CA -0.753 55.063 55.803 0.023 0.000 0.882 118 Q CB 2.082 30.849 28.738 0.048 0.000 1.275 118 Q HN 0.338 nan 8.270 nan 0.000 0.445 119 V N 2.201 122.111 119.914 -0.006 0.000 2.602 119 V HA 0.221 4.341 4.120 0.000 0.000 0.235 119 V C 0.935 177.029 176.094 -0.001 0.000 1.087 119 V CA 1.515 63.811 62.300 -0.005 0.000 1.117 119 V CB 0.267 32.083 31.823 -0.013 0.000 0.820 119 V HN 0.997 nan 8.190 nan 0.000 0.490 120 G N -1.648 107.149 108.800 -0.004 0.000 2.574 120 G HA2 0.080 4.040 3.960 0.000 0.000 0.158 120 G HA3 0.080 4.040 3.960 0.000 0.000 0.158 120 G C 0.818 175.718 174.900 0.001 0.000 1.494 120 G CA 1.028 46.129 45.100 0.002 0.000 0.742 120 G HN 0.172 nan 8.290 nan 0.000 0.718 121 T N 0.763 115.313 114.554 -0.007 0.000 3.228 121 T HA 0.517 4.868 4.350 0.000 0.000 0.278 121 T C -0.414 174.265 174.700 -0.035 0.000 1.014 121 T CA -0.049 62.045 62.100 -0.009 0.000 0.904 121 T CB -0.383 68.487 68.868 0.003 0.000 1.110 121 T HN 0.176 nan 8.240 nan 0.000 0.541 122 K N 0.235 120.605 120.400 -0.049 0.000 2.502 122 K HA 0.711 5.031 4.320 0.000 0.000 0.257 122 K C -1.562 174.982 176.600 -0.094 0.000 0.938 122 K CA -0.740 55.500 56.287 -0.078 0.000 0.819 122 K CB 2.876 35.342 32.500 -0.056 0.000 1.333 122 K HN -0.061 nan 8.250 nan 0.000 0.434 123 V N 1.720 121.544 119.914 -0.150 0.000 2.604 123 V HA 0.374 4.495 4.120 0.000 0.000 0.305 123 V C -0.970 175.019 176.094 -0.175 0.000 1.043 123 V CA -0.920 61.284 62.300 -0.160 0.000 0.888 123 V CB 1.832 33.512 31.823 -0.238 0.000 0.995 123 V HN 0.753 nan 8.190 nan 0.000 0.429 124 N N 3.552 122.182 118.700 -0.116 0.000 2.485 124 N HA 0.401 5.141 4.740 0.000 0.000 0.243 124 N C -1.084 174.367 175.510 -0.098 0.000 0.987 124 N CA -0.221 52.771 53.050 -0.096 0.000 0.940 124 N CB 1.459 39.911 38.487 -0.059 0.000 1.122 124 N HN 0.386 nan 8.380 nan 0.000 0.509 125 V N 3.359 123.195 119.914 -0.129 0.000 2.364 125 V HA 0.365 4.485 4.120 0.000 0.000 0.272 125 V C 0.198 176.308 176.094 0.028 0.000 1.036 125 V CA -0.470 61.763 62.300 -0.112 0.000 0.880 125 V CB 1.020 32.640 31.823 -0.339 0.000 0.991 125 V HN 0.655 nan 8.190 nan 0.000 0.460 126 T N 4.880 119.433 114.554 -0.002 0.000 2.795 126 T HA 0.531 4.881 4.350 0.000 0.000 0.282 126 T C -0.174 174.497 174.700 -0.048 0.000 0.980 126 T CA -0.332 61.743 62.100 -0.041 0.000 1.012 126 T CB 1.625 70.458 68.868 -0.059 0.000 0.936 126 T HN 0.334 nan 8.240 nan 0.000 0.457 127 V N 3.251 123.087 119.914 -0.129 0.000 2.427 127 V HA 0.300 4.420 4.120 0.000 0.000 0.286 127 V C 0.588 176.567 176.094 -0.192 0.000 1.034 127 V CA -0.931 61.240 62.300 -0.215 0.000 0.893 127 V CB 1.445 32.939 31.823 -0.548 0.000 0.982 127 V HN 0.868 nan 8.190 nan 0.000 0.452 128 E N 3.137 123.265 120.200 -0.121 0.000 2.417 128 E HA -0.044 4.306 4.350 0.000 0.000 0.261 128 E C -0.343 176.232 176.600 -0.041 0.000 1.000 128 E CA -0.306 56.057 56.400 -0.062 0.000 0.919 128 E CB 0.498 30.181 29.700 -0.028 0.000 0.955 128 E HN 0.665 nan 8.360 nan 0.000 0.455 129 D N 5.028 125.429 120.400 0.001 0.000 2.416 129 D HA -0.006 4.634 4.640 0.000 0.000 0.240 129 D C -0.470 175.876 176.300 0.078 0.000 1.250 129 D CA 0.142 54.180 54.000 0.063 0.000 0.967 129 D CB 0.143 40.982 40.800 0.066 0.000 1.059 129 D HN 0.461 nan 8.370 nan 0.000 0.512 130 E N 2.454 122.713 120.200 0.098 0.000 2.392 130 E HA 0.052 4.403 4.350 0.000 0.000 0.264 130 E C 0.403 177.066 176.600 0.105 0.000 1.024 130 E CA -0.502 55.951 56.400 0.088 0.000 0.903 130 E CB 0.901 30.657 29.700 0.094 0.000 0.963 130 E HN 0.443 nan 8.360 nan 0.000 0.432 131 R N 1.153 121.697 120.500 0.073 0.000 2.560 131 R HA 0.331 4.671 4.340 0.000 0.000 0.270 131 R C 0.015 176.361 176.300 0.076 0.000 1.074 131 R CA -0.616 55.532 56.100 0.081 0.000 1.140 131 R CB 0.791 31.119 30.300 0.047 0.000 1.073 131 R HN 0.462 nan 8.270 nan 0.000 0.527 132 T N -1.383 113.250 114.554 0.132 0.000 2.905 132 T HA 0.267 4.617 4.350 0.000 0.000 0.283 132 T C 0.863 175.649 174.700 0.144 0.000 1.031 132 T CA -1.152 61.064 62.100 0.193 0.000 1.002 132 T CB 1.024 70.110 68.868 0.363 0.000 1.200 132 T HN 0.361 nan 8.240 nan 0.000 0.560 133 L N 0.822 122.169 121.223 0.207 0.000 2.554 133 L HA 0.233 4.573 4.340 0.000 0.000 0.226 133 L C 0.638 177.708 176.870 0.334 0.000 1.137 133 L CA 0.477 55.457 54.840 0.233 0.000 0.863 133 L CB -0.587 41.591 42.059 0.197 0.000 0.985 133 L HN 0.544 nan 8.230 nan 0.000 0.451 134 V N 1.858 121.881 119.914 0.182 0.000 2.450 134 V HA 0.034 4.154 4.120 0.000 0.000 0.281 134 V C 0.969 177.111 176.094 0.080 0.000 1.019 134 V CA -0.001 62.299 62.300 0.000 0.000 1.062 134 V CB 0.411 32.079 31.823 -0.260 0.000 0.979 134 V HN 0.250 nan 8.190 nan 0.000 0.477 135 R N 5.294 125.798 120.500 0.007 0.000 2.407 135 R HA 0.648 4.988 4.340 0.000 0.000 0.303 135 R C -0.454 175.785 176.300 -0.103 0.000 0.981 135 R CA -0.676 55.358 56.100 -0.110 0.000 0.905 135 R CB 1.463 31.644 30.300 -0.199 0.000 1.099 135 R HN 0.643 nan 8.270 nan 0.000 0.459 136 R N 2.766 123.199 120.500 -0.112 0.000 2.522 136 R HA 0.198 4.538 4.340 0.000 0.000 0.283 136 R C -0.174 176.074 176.300 -0.086 0.000 1.074 136 R CA -0.764 55.285 56.100 -0.085 0.000 0.925 136 R CB 1.714 31.974 30.300 -0.067 0.000 1.205 136 R HN 0.793 nan 8.270 nan 0.000 0.436 137 N N 1.433 120.088 118.700 -0.075 0.000 3.667 137 N HA -0.296 4.444 4.740 0.000 0.000 0.216 137 N C -0.280 175.180 175.510 -0.085 0.000 0.363 137 N CA 2.191 55.202 53.050 -0.066 0.000 2.308 137 N CB -0.939 37.516 38.487 -0.054 0.000 1.474 137 N HN 0.723 nan 8.380 nan 0.000 0.359 138 N N -0.576 118.065 118.700 -0.098 0.000 2.381 138 N HA 0.309 5.049 4.740 0.000 0.000 0.257 138 N C -1.561 173.853 175.510 -0.161 0.000 1.409 138 N CA 0.522 53.501 53.050 -0.119 0.000 0.836 138 N CB 1.513 39.955 38.487 -0.076 0.000 1.384 138 N HN 0.726 nan 8.380 nan 0.000 0.490 139 T N -3.570 110.866 114.554 -0.197 0.000 2.762 139 T HA 0.575 4.925 4.350 0.000 0.000 0.301 139 T C -1.204 173.333 174.700 -0.272 0.000 1.299 139 T CA -0.694 61.278 62.100 -0.213 0.000 1.005 139 T CB 1.035 69.871 68.868 -0.053 0.000 1.377 139 T HN -0.153 nan 8.240 nan 0.000 0.504 140 F N 0.933 120.888 119.950 0.009 0.000 2.404 140 F HA 0.570 5.097 4.527 0.000 0.000 0.345 140 F C 0.449 176.257 175.800 0.013 0.000 1.110 140 F CA -1.186 56.822 58.000 0.013 0.000 1.130 140 F CB 0.897 39.916 39.000 0.030 0.000 1.129 140 F HN 0.368 nan 8.300 nan 0.000 0.500 141 L N 2.890 124.224 121.223 0.185 0.000 2.371 141 L HA 0.320 4.660 4.340 0.000 0.000 0.272 141 L C 0.663 177.615 176.870 0.135 0.000 1.124 141 L CA -0.576 54.327 54.840 0.104 0.000 0.816 141 L CB 1.011 43.085 42.059 0.026 0.000 1.129 141 L HN 0.743 nan 8.230 nan 0.000 0.448 142 S N 1.720 117.491 115.700 0.118 0.000 2.634 142 S HA 0.139 4.609 4.470 0.000 0.000 0.261 142 S C 0.814 175.517 174.600 0.171 0.000 1.271 142 S CA -0.662 57.621 58.200 0.139 0.000 0.985 142 S CB 1.032 64.304 63.200 0.120 0.000 0.968 142 S HN 0.545 nan 8.310 nan 0.000 0.568 143 L N 0.655 122.011 121.223 0.223 0.000 2.083 143 L HA 0.072 4.412 4.340 0.000 0.000 0.209 143 L C 2.765 179.830 176.870 0.324 0.000 1.083 143 L CA 1.790 56.824 54.840 0.323 0.000 0.752 143 L CB -0.739 41.514 42.059 0.323 0.000 0.899 143 L HN 0.893 nan 8.230 nan 0.000 0.433 144 R N -1.088 119.550 120.500 0.230 0.000 2.153 144 R HA -0.093 4.247 4.340 0.000 0.000 0.218 144 R C 1.779 178.164 176.300 0.141 0.000 1.072 144 R CA 0.919 57.133 56.100 0.191 0.000 0.990 144 R CB -0.075 30.317 30.300 0.154 0.000 0.889 144 R HN 0.362 nan 8.270 nan 0.000 0.452 145 D N -0.186 120.279 120.400 0.108 0.000 2.117 145 D HA -0.138 4.503 4.640 0.000 0.000 0.197 145 D C 1.783 178.100 176.300 0.028 0.000 0.987 145 D CA 1.280 55.315 54.000 0.059 0.000 0.829 145 D CB 0.074 40.900 40.800 0.044 0.000 0.961 145 D HN 0.088 nan 8.370 nan 0.000 0.460 146 V N 0.167 120.083 119.914 0.004 0.000 2.302 146 V HA -0.160 3.960 4.120 0.000 0.000 0.243 146 V C 1.983 178.030 176.094 -0.079 0.000 1.036 146 V CA 1.221 63.443 62.300 -0.130 0.000 1.020 146 V CB -0.452 31.183 31.823 -0.313 0.000 0.657 146 V HN 0.050 nan 8.190 nan 0.000 0.453 147 F N 0.413 120.479 119.950 0.194 0.000 2.664 147 F HA 0.419 4.947 4.527 0.000 0.000 0.296 147 F C 1.912 177.791 175.800 0.131 0.000 1.125 147 F CA 0.497 58.604 58.000 0.179 0.000 1.444 147 F CB -0.902 38.103 39.000 0.008 0.000 1.114 147 F HN 0.271 nan 8.300 nan 0.000 0.576 148 G N 1.788 110.727 108.800 0.232 0.000 2.685 148 G HA2 -0.472 3.488 3.960 0.000 0.000 0.329 148 G HA3 -0.472 3.488 3.960 0.000 0.000 0.329 148 G C 1.387 176.362 174.900 0.126 0.000 1.271 148 G CA 0.954 46.141 45.100 0.144 0.000 1.003 148 G HN 0.471 nan 8.290 nan 0.000 0.549 149 K N 0.430 120.890 120.400 0.099 0.000 2.439 149 K HA 0.091 4.411 4.320 0.000 0.000 0.197 149 K C 1.401 178.036 176.600 0.059 0.000 1.041 149 K CA 1.632 57.957 56.287 0.063 0.000 0.970 149 K CB 0.045 32.574 32.500 0.048 0.000 0.773 149 K HN 0.357 nan 8.250 nan 0.000 0.479 150 D N 1.035 121.503 120.400 0.114 0.000 2.312 150 D HA -0.042 4.598 4.640 0.000 0.000 0.211 150 D C 0.170 176.430 176.300 -0.067 0.000 0.964 150 D CA 0.547 54.590 54.000 0.071 0.000 0.877 150 D CB 0.079 40.996 40.800 0.196 0.000 0.924 150 D HN 0.186 nan 8.370 nan 0.000 0.515 151 L N 1.299 122.481 121.223 -0.068 0.000 2.289 151 L HA 0.381 4.721 4.340 0.000 0.000 0.285 151 L C -0.314 176.416 176.870 -0.233 0.000 1.049 151 L CA -0.545 54.156 54.840 -0.231 0.000 0.804 151 L CB 0.920 42.855 42.059 -0.208 0.000 1.195 151 L HN -0.065 nan 8.230 nan 0.000 0.428 152 I N 1.027 121.408 120.570 -0.315 0.000 3.042 152 I HA 0.580 4.750 4.170 0.000 0.000 0.310 152 I C -1.722 174.185 176.117 -0.351 0.000 1.117 152 I CA -0.849 60.313 61.300 -0.229 0.000 1.003 152 I CB 2.314 40.265 38.000 -0.082 0.000 1.228 152 I HN 0.492 nan 8.210 nan 0.000 0.443 153 Y N 0.876 121.198 120.300 0.036 0.000 2.446 153 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 153 Y C -0.163 175.993 175.900 0.426 0.000 0.984 153 Y CA -0.640 57.568 58.100 0.179 0.000 1.058 153 Y CB 2.574 41.116 38.460 0.137 0.000 1.220 153 Y HN 0.526 nan 8.280 nan 0.000 0.455 154 T N 4.412 119.297 114.554 0.550 0.000 2.823 154 T HA 0.499 4.849 4.350 0.000 0.000 0.279 154 T C -1.413 173.388 174.700 0.168 0.000 0.998 154 T CA -0.532 61.792 62.100 0.372 0.000 0.994 154 T CB 1.004 69.999 68.868 0.212 0.000 0.960 154 T HN 0.366 nan 8.240 nan 0.000 0.448 155 L N 3.841 124.956 121.223 -0.180 0.000 2.322 155 L HA 0.595 4.936 4.340 0.000 0.000 0.281 155 L C -1.452 175.476 176.870 0.096 0.000 1.014 155 L CA -0.870 53.734 54.840 -0.394 0.000 0.815 155 L CB 1.019 42.345 42.059 -1.221 0.000 1.247 155 L HN 0.709 nan 8.230 nan 0.000 0.421 156 Y N 6.459 126.795 120.300 0.059 0.000 2.464 156 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 156 Y C -1.480 174.534 175.900 0.190 0.000 0.969 156 Y CA -0.800 57.384 58.100 0.140 0.000 1.270 156 Y CB 0.410 38.953 38.460 0.139 0.000 1.103 156 Y HN 0.594 nan 8.280 nan 0.000 0.491 157 Y N 3.904 124.072 120.300 -0.220 0.000 2.485 157 Y HA 0.823 5.373 4.550 0.000 0.000 0.345 157 Y C -1.595 174.156 175.900 -0.247 0.000 0.998 157 Y CA -2.345 55.578 58.100 -0.296 0.000 1.059 157 Y CB 0.690 39.160 38.460 0.016 0.000 1.234 157 Y HN 0.494 nan 8.280 nan 0.000 0.461 158 W N 2.716 123.859 121.300 -0.262 0.000 3.031 158 W HA 0.740 5.400 4.660 0.000 0.000 0.337 158 W C -0.445 175.854 176.519 -0.367 0.000 1.187 158 W CA -1.495 55.647 57.345 -0.338 0.000 1.166 158 W CB 1.411 30.652 29.460 -0.364 0.000 1.437 158 W HN 0.764 nan 8.180 nan 0.000 0.551 159 K N 0.786 121.087 120.400 -0.164 0.000 2.849 159 K HA 0.653 4.974 4.320 0.000 0.000 0.175 159 K C -0.325 176.176 176.600 -0.165 0.000 1.113 159 K CA 0.556 56.524 56.287 -0.531 0.000 1.286 159 K CB -0.062 32.162 32.500 -0.459 0.000 1.776 159 K HN 0.613 nan 8.250 nan 0.000 0.472 165 K N 1.380 121.694 120.400 -0.144 0.000 2.138 165 K HA 0.759 5.079 4.320 0.000 0.000 0.263 165 K C 0.023 176.452 176.600 -0.285 0.000 0.965 165 K CA -0.360 55.791 56.287 -0.227 0.000 0.868 165 K CB 2.066 34.515 32.500 -0.086 0.000 1.083 165 K HN 0.419 nan 8.250 nan 0.000 0.443 166 K N 0.501 120.599 120.400 -0.503 0.000 2.477 166 K HA 0.583 4.903 4.320 0.000 0.000 0.255 166 K C -1.024 175.263 176.600 -0.521 0.000 0.952 166 K CA -0.931 54.971 56.287 -0.642 0.000 0.826 166 K CB 2.429 34.167 32.500 -1.270 0.000 1.331 166 K HN 0.537 nan 8.250 nan 0.000 0.437 167 T N 0.048 114.500 114.554 -0.170 0.000 2.916 167 T HA 0.784 5.134 4.350 0.000 0.000 0.305 167 T C -1.846 173.011 174.700 0.262 0.000 1.119 167 T CA -0.461 61.710 62.100 0.119 0.000 1.008 167 T CB 1.545 70.489 68.868 0.127 0.000 1.129 167 T HN 0.690 nan 8.240 nan 0.000 0.480 168 A N 3.215 126.182 122.820 0.246 0.000 2.556 168 A HA 0.910 5.230 4.320 0.000 0.000 0.294 168 A C -1.383 176.377 177.584 0.293 0.000 1.091 168 A CA -0.850 51.324 52.037 0.229 0.000 0.704 168 A CB 1.614 20.709 19.000 0.158 0.000 1.300 168 A HN 0.771 nan 8.150 nan 0.000 0.406 169 K N 0.115 120.731 120.400 0.359 0.000 2.464 169 K HA 0.718 5.038 4.320 0.000 0.000 0.253 169 K C -1.291 175.475 176.600 0.277 0.000 0.933 169 K CA -0.542 55.977 56.287 0.388 0.000 0.801 169 K CB 2.455 35.080 32.500 0.208 0.000 1.271 169 K HN 0.689 nan 8.250 nan 0.000 0.430 170 T N 0.115 114.753 114.554 0.139 0.000 2.909 170 T HA 0.208 4.558 4.350 0.000 0.000 0.299 170 T C -0.139 174.521 174.700 -0.068 0.000 1.073 170 T CA -0.755 61.289 62.100 -0.094 0.000 0.999 170 T CB 0.832 69.404 68.868 -0.493 0.000 1.098 170 T HN 0.752 nan 8.240 nan 0.000 0.477 171 N N 1.939 120.605 118.700 -0.056 0.000 2.280 171 N HA 0.086 4.827 4.740 0.000 0.000 0.192 171 N C 0.674 176.166 175.510 -0.030 0.000 1.109 171 N CA 0.025 53.053 53.050 -0.036 0.000 0.855 171 N CB 0.190 38.666 38.487 -0.018 0.000 0.974 171 N HN 0.720 nan 8.380 nan 0.000 0.482 172 T N -1.881 112.640 114.554 -0.056 0.000 2.619 172 T HA 0.370 4.720 4.350 0.000 0.000 0.244 172 T C 0.195 174.891 174.700 -0.007 0.000 0.893 172 T CA -0.468 61.614 62.100 -0.029 0.000 1.093 172 T CB 0.461 69.293 68.868 -0.061 0.000 1.567 172 T HN -0.142 nan 8.240 nan 0.000 0.549 173 N N 0.448 119.113 118.700 -0.058 0.000 2.204 173 N HA 0.320 5.060 4.740 0.000 0.000 0.219 173 N C -0.840 174.500 175.510 -0.283 0.000 1.151 173 N CA -0.182 52.789 53.050 -0.131 0.000 0.867 173 N CB 0.519 38.960 38.487 -0.076 0.000 1.043 173 N HN 0.567 nan 8.380 nan 0.000 0.516 174 E N -0.395 119.607 120.200 -0.330 0.000 2.256 174 E HA 0.410 4.760 4.350 0.000 0.000 0.267 174 E C -1.135 175.193 176.600 -0.454 0.000 0.892 174 E CA -0.662 55.557 56.400 -0.301 0.000 0.775 174 E CB 1.712 31.320 29.700 -0.153 0.000 1.207 174 E HN -0.055 nan 8.360 nan 0.000 0.420 175 F N 1.766 121.649 119.950 -0.111 0.000 2.482 175 F HA 0.390 4.917 4.527 0.000 0.000 0.331 175 F C -0.630 175.068 175.800 -0.171 0.000 1.115 175 F CA -0.934 56.986 58.000 -0.134 0.000 0.955 175 F CB 1.225 40.109 39.000 -0.193 0.000 1.136 175 F HN 0.219 nan 8.300 nan 0.000 0.452 176 L N 6.607 127.853 121.223 0.038 0.000 2.324 176 L HA 0.660 5.000 4.340 0.000 0.000 0.274 176 L C -0.649 176.183 176.870 -0.064 0.000 1.012 176 L CA -0.482 54.335 54.840 -0.039 0.000 0.859 176 L CB 0.401 42.441 42.059 -0.031 0.000 1.224 176 L HN 0.540 nan 8.230 nan 0.000 0.429 177 I N -0.335 120.141 120.570 -0.157 0.000 2.957 177 I HA 0.673 4.843 4.170 0.000 0.000 0.310 177 I C -0.893 175.122 176.117 -0.170 0.000 1.063 177 I CA -0.840 60.342 61.300 -0.197 0.000 1.033 177 I CB 1.965 39.686 38.000 -0.464 0.000 1.230 177 I HN 0.262 nan 8.210 nan 0.000 0.447 178 D N 3.126 123.465 120.400 -0.102 0.000 2.255 178 D HA 0.556 5.197 4.640 0.000 0.000 0.249 178 D C -0.443 175.786 176.300 -0.117 0.000 1.078 178 D CA 0.045 54.004 54.000 -0.068 0.000 0.896 178 D CB 2.187 42.990 40.800 0.005 0.000 1.194 178 D HN 0.594 nan 8.370 nan 0.000 0.429 179 V N -1.379 118.460 119.914 -0.125 0.000 2.888 179 V HA 0.455 4.575 4.120 0.000 0.000 0.309 179 V C -0.955 175.165 176.094 0.044 0.000 1.114 179 V CA -1.162 61.025 62.300 -0.188 0.000 0.940 179 V CB 2.092 33.625 31.823 -0.484 0.000 1.021 179 V HN 0.186 nan 8.190 nan 0.000 0.426 180 D N 3.317 123.854 120.400 0.227 0.000 2.339 180 D HA 0.291 4.931 4.640 0.000 0.000 0.256 180 D C 0.162 176.562 176.300 0.168 0.000 1.214 180 D CA 0.083 54.190 54.000 0.179 0.000 0.877 180 D CB 0.748 41.656 40.800 0.180 0.000 1.111 180 D HN 0.577 nan 8.370 nan 0.000 0.478 181 K N 1.277 121.735 120.400 0.098 0.000 2.494 181 K HA 0.209 4.529 4.320 0.000 0.000 0.273 181 K C 1.244 177.893 176.600 0.082 0.000 0.970 181 K CA 0.496 56.831 56.287 0.081 0.000 0.963 181 K CB 0.324 32.854 32.500 0.051 0.000 0.913 181 K HN 0.740 nan 8.250 nan 0.000 0.502 182 G N 1.283 110.129 108.800 0.075 0.000 2.221 182 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 182 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 182 G C -0.358 174.578 174.900 0.060 0.000 1.041 182 G CA 0.603 45.739 45.100 0.059 0.000 0.807 182 G HN 0.559 nan 8.290 nan 0.000 0.502 183 E N -0.555 119.703 120.200 0.097 0.000 2.308 183 E HA 0.563 4.913 4.350 0.000 0.000 0.275 183 E C -0.464 176.198 176.600 0.103 0.000 0.890 183 E CA -0.901 55.535 56.400 0.060 0.000 0.754 183 E CB 0.795 30.519 29.700 0.040 0.000 1.207 183 E HN 0.217 nan 8.360 nan 0.000 0.426 184 N N 2.154 120.848 118.700 -0.011 0.000 2.479 184 N HA 0.376 5.116 4.740 0.000 0.000 0.285 184 N C -1.309 174.099 175.510 -0.169 0.000 1.075 184 N CA -0.150 52.898 53.050 -0.004 0.000 0.967 184 N CB 0.553 39.024 38.487 -0.027 0.000 1.137 184 N HN 0.302 nan 8.380 nan 0.000 0.472 185 Y N 0.038 120.150 120.300 -0.313 0.000 2.485 185 Y HA 0.516 5.066 4.550 0.000 0.000 0.345 185 Y C -0.134 175.077 175.900 -1.148 0.000 0.998 185 Y CA -0.905 56.798 58.100 -0.662 0.000 1.059 185 Y CB 1.322 39.392 38.460 -0.650 0.000 1.234 185 Y HN 0.400 nan 8.280 nan 0.000 0.461 186 c N 3.133 120.929 118.600 -1.340 0.000 2.435 186 c HA 0.744 5.314 4.570 0.000 0.000 0.333 186 c C -0.808 172.217 174.090 -1.775 0.000 1.202 186 c CA -0.995 54.492 56.329 -1.404 0.000 1.830 186 c CB 0.041 41.849 42.510 -1.170 0.000 2.326 186 c HN 0.611 nan 8.230 nan 0.000 0.507 187 F N 0.823 120.399 119.950 -0.624 0.000 2.603 187 F HA 0.709 5.236 4.527 0.000 0.000 0.317 187 F C 0.263 175.931 175.800 -0.221 0.000 1.066 187 F CA -0.588 57.158 58.000 -0.423 0.000 0.941 187 F CB 1.630 40.411 39.000 -0.365 0.000 1.291 187 F HN 0.464 nan 8.300 nan 0.000 0.472 188 S N 1.331 117.107 115.700 0.126 0.000 2.562 188 S HA 0.724 5.194 4.470 0.000 0.000 0.274 188 S C -1.480 173.206 174.600 0.144 0.000 1.160 188 S CA -0.626 57.670 58.200 0.159 0.000 0.933 188 S CB 0.949 64.302 63.200 0.253 0.000 1.100 188 S HN 0.862 nan 8.310 nan 0.000 0.468 189 V N 2.391 122.374 119.914 0.115 0.000 3.019 189 V HA 0.865 4.986 4.120 0.000 0.000 0.317 189 V C -0.729 175.468 176.094 0.171 0.000 1.094 189 V CA -0.628 61.751 62.300 0.132 0.000 1.000 189 V CB 1.689 33.597 31.823 0.142 0.000 1.060 189 V HN 0.962 nan 8.190 nan 0.000 0.443 190 Q N 1.184 121.133 119.800 0.247 0.000 2.284 190 Q HA 0.737 5.077 4.340 0.000 0.000 0.269 190 Q C -0.917 175.269 176.000 0.310 0.000 1.026 190 Q CA -0.559 55.374 55.803 0.217 0.000 0.831 190 Q CB 2.223 31.036 28.738 0.124 0.000 1.322 190 Q HN 1.411 nan 8.270 nan 0.000 0.419 191 A N 2.507 125.467 122.820 0.234 0.000 2.354 191 A HA 0.721 5.041 4.320 0.000 0.000 0.269 191 A C -0.839 176.668 177.584 -0.128 0.000 1.109 191 A CA -0.242 51.796 52.037 0.001 0.000 0.800 191 A CB 0.874 19.884 19.000 0.016 0.000 1.045 191 A HN 0.479 nan 8.150 nan 0.000 0.489 192 V N 2.345 122.102 119.914 -0.262 0.000 3.012 192 V HA 0.419 4.539 4.120 0.000 0.000 0.307 192 V C -0.697 175.220 176.094 -0.295 0.000 1.166 192 V CA -0.227 61.946 62.300 -0.211 0.000 0.974 192 V CB 2.089 33.849 31.823 -0.104 0.000 1.040 192 V HN 0.753 nan 8.190 nan 0.000 0.428 193 I N 4.296 124.696 120.570 -0.282 0.000 2.595 193 I HA 0.277 4.447 4.170 0.000 0.000 0.275 193 I C -1.833 174.179 176.117 -0.175 0.000 1.092 193 I CA -1.643 59.474 61.300 -0.304 0.000 1.145 193 I CB 2.120 39.836 38.000 -0.473 0.000 1.276 193 I HN 0.452 nan 8.210 nan 0.000 0.497 194 P HA -0.252 nan 4.420 nan 0.000 0.217 194 P C 1.678 178.949 177.300 -0.049 0.000 1.158 194 P CA 1.599 64.660 63.100 -0.065 0.000 0.887 194 P CB 0.140 31.814 31.700 -0.043 0.000 0.792 195 S N -1.652 114.024 115.700 -0.042 0.000 2.469 195 S HA -0.101 4.369 4.470 0.000 0.000 0.238 195 S C 1.092 175.680 174.600 -0.021 0.000 0.998 195 S CA 0.491 58.683 58.200 -0.015 0.000 0.957 195 S CB -0.782 62.429 63.200 0.018 0.000 0.764 195 S HN 0.068 nan 8.310 nan 0.000 0.514 196 R N 1.026 121.493 120.500 -0.054 0.000 2.679 196 R HA 0.250 4.590 4.340 0.000 0.000 0.269 196 R C 1.702 177.979 176.300 -0.039 0.000 1.076 196 R CA 0.717 56.783 56.100 -0.056 0.000 1.160 196 R CB 0.439 30.677 30.300 -0.104 0.000 1.054 196 R HN 0.564 nan 8.270 nan 0.000 0.507 197 T N -2.493 112.043 114.554 -0.029 0.000 3.071 197 T HA 0.083 4.433 4.350 0.000 0.000 0.239 197 T C 0.934 175.623 174.700 -0.020 0.000 0.997 197 T CA 0.123 62.212 62.100 -0.018 0.000 1.134 197 T CB 0.033 68.897 68.868 -0.008 0.000 0.928 197 T HN 0.384 nan 8.240 nan 0.000 0.453 198 V N -0.078 119.823 119.914 -0.022 0.000 2.881 198 V HA 0.568 4.689 4.120 0.000 0.000 0.316 198 V C -0.526 175.548 176.094 -0.035 0.000 1.070 198 V CA -1.242 61.048 62.300 -0.016 0.000 0.976 198 V CB 1.001 32.826 31.823 0.003 0.000 1.038 198 V HN 0.477 nan 8.190 nan 0.000 0.446 199 N N 1.669 120.352 118.700 -0.030 0.000 2.699 199 N HA -0.224 4.516 4.740 0.000 0.000 0.256 199 N C 1.232 176.689 175.510 -0.088 0.000 0.993 199 N CA 1.311 54.332 53.050 -0.048 0.000 0.759 199 N CB -0.751 37.711 38.487 -0.041 0.000 0.906 199 N HN 1.028 nan 8.380 nan 0.000 0.541 200 R N -0.616 119.836 120.500 -0.080 0.000 2.193 200 R HA 0.038 4.378 4.340 0.000 0.000 0.213 200 R C 0.026 176.255 176.300 -0.118 0.000 1.055 200 R CA 0.840 56.876 56.100 -0.106 0.000 0.995 200 R CB 0.195 30.450 30.300 -0.075 0.000 0.893 200 R HN 0.189 nan 8.270 nan 0.000 0.459 201 K N 0.992 121.340 120.400 -0.086 0.000 2.435 201 K HA 0.262 4.582 4.320 0.000 0.000 0.251 201 K C -0.791 175.776 176.600 -0.055 0.000 0.954 201 K CA -0.684 55.559 56.287 -0.072 0.000 0.820 201 K CB 2.280 34.756 32.500 -0.040 0.000 1.292 201 K HN 0.112 nan 8.250 nan 0.000 0.436 202 S N -0.348 115.330 115.700 -0.037 0.000 2.671 202 S HA 0.328 4.798 4.470 0.000 0.000 0.272 202 S C 0.350 174.954 174.600 0.006 0.000 1.174 202 S CA -0.629 57.563 58.200 -0.012 0.000 1.004 202 S CB 0.679 63.889 63.200 0.017 0.000 1.077 202 S HN 0.629 nan 8.310 nan 0.000 0.553 203 T N -0.753 113.809 114.554 0.014 0.000 2.882 203 T HA 0.324 4.674 4.350 0.000 0.000 0.287 203 T C -0.402 174.318 174.700 0.033 0.000 1.014 203 T CA -0.808 61.300 62.100 0.014 0.000 1.049 203 T CB -0.004 68.872 68.868 0.012 0.000 1.001 203 T HN 0.591 nan 8.240 nan 0.000 0.525 204 D N 2.007 122.422 120.400 0.025 0.000 2.443 204 D HA 0.149 4.789 4.640 0.000 0.000 0.239 204 D C 0.912 177.249 176.300 0.062 0.000 1.136 204 D CA 0.191 54.218 54.000 0.044 0.000 0.879 204 D CB 0.845 41.658 40.800 0.022 0.000 1.195 204 D HN 0.761 nan 8.370 nan 0.000 0.443 205 S N 1.757 117.506 115.700 0.082 0.000 2.634 205 S HA 0.373 4.843 4.470 0.000 0.000 0.261 205 S C -2.496 172.154 174.600 0.084 0.000 1.271 205 S CA -1.167 57.081 58.200 0.079 0.000 0.985 205 S CB 0.756 64.006 63.200 0.082 0.000 0.968 205 S HN 0.121 nan 8.310 nan 0.000 0.568 206 P HA 0.230 nan 4.420 nan 0.000 0.272 206 P C -0.893 176.469 177.300 0.103 0.000 1.223 206 P CA -0.491 62.660 63.100 0.085 0.000 0.784 206 P CB 0.350 32.094 31.700 0.073 0.000 0.923 207 V N 3.492 123.476 119.914 0.115 0.000 2.614 207 V HA 0.121 4.242 4.120 0.000 0.000 0.291 207 V C 0.563 176.709 176.094 0.088 0.000 1.049 207 V CA 0.440 62.806 62.300 0.109 0.000 1.038 207 V CB 0.211 32.139 31.823 0.174 0.000 0.980 207 V HN 0.474 nan 8.190 nan 0.000 0.481 208 E N 2.635 122.872 120.200 0.063 0.000 2.234 208 E HA 0.479 4.829 4.350 0.000 0.000 0.266 208 E C -1.288 175.283 176.600 -0.048 0.000 0.877 208 E CA -0.330 56.145 56.400 0.125 0.000 0.758 208 E CB 1.993 31.885 29.700 0.321 0.000 1.170 208 E HN 0.698 nan 8.360 nan 0.000 0.415 209 c N 3.430 122.020 118.600 -0.017 0.000 2.493 209 c HA 0.591 5.161 4.570 0.000 0.000 0.326 209 c C 0.850 174.927 174.090 -0.021 0.000 1.200 209 c CA -0.914 55.309 56.329 -0.177 0.000 1.739 209 c CB 0.398 42.843 42.510 -0.108 0.000 2.300 209 c HN 0.804 nan 8.230 nan 0.000 0.500 210 M N 0.000 119.517 119.600 -0.138 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.394 55.300 0.157 0.000 0.988 210 M CB 0.000 32.672 32.600 0.120 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411