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 2bmk_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAI MAASPGEKVT ITcSATSXGV NYMHWFQQKP GTSPKLWIYS DATA SEQUENCE TSNLASAVPA RFSGSGSGTS YSLTISRMEA EDAATYYcQQ RSTYPFTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.039 0.000 2.045 1 D CA 0.000 54.027 54.000 0.045 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 I N 1.894 122.486 120.570 0.037 0.000 2.664 2 I HA 0.065 4.235 4.170 0.000 0.000 0.284 2 I C 0.731 176.864 176.117 0.027 0.000 1.154 2 I CA 0.549 61.865 61.300 0.026 0.000 1.402 2 I CB 0.569 38.577 38.000 0.013 0.000 1.395 2 I HN 0.194 nan 8.210 nan 0.000 0.545 3 E N 7.613 127.832 120.200 0.031 0.000 2.227 3 E HA 0.430 4.780 4.350 0.000 0.000 0.282 3 E C -1.217 175.404 176.600 0.036 0.000 1.015 3 E CA -0.679 55.744 56.400 0.038 0.000 0.823 3 E CB 1.030 30.755 29.700 0.042 0.000 1.081 3 E HN 0.515 nan 8.360 nan 0.000 0.396 4 L N 4.213 125.460 121.223 0.041 0.000 2.280 4 L HA 0.349 4.689 4.340 0.000 0.000 0.287 4 L C -0.458 176.450 176.870 0.063 0.000 1.023 4 L CA -0.637 54.225 54.840 0.036 0.000 0.819 4 L CB 1.770 43.832 42.059 0.005 0.000 1.212 4 L HN 0.533 nan 8.230 nan 0.000 0.420 5 T N 2.767 117.360 114.554 0.065 0.000 2.756 5 T HA 0.368 4.718 4.350 0.000 0.000 0.290 5 T C -0.242 174.514 174.700 0.093 0.000 0.985 5 T CA -0.543 61.603 62.100 0.077 0.000 0.955 5 T CB 1.212 70.120 68.868 0.066 0.000 0.930 5 T HN 0.477 nan 8.240 nan 0.000 0.451 6 Q N 1.892 121.756 119.800 0.108 0.000 2.245 6 Q HA 0.664 5.004 4.340 0.000 0.000 0.256 6 Q C -0.324 175.744 176.000 0.113 0.000 0.942 6 Q CA -0.822 55.063 55.803 0.137 0.000 0.896 6 Q CB 1.563 30.400 28.738 0.165 0.000 1.272 6 Q HN 0.767 nan 8.270 nan 0.000 0.442 7 S N 1.095 116.866 115.700 0.118 0.000 2.541 7 S HA 0.691 5.161 4.470 0.000 0.000 0.280 7 S C -2.746 171.901 174.600 0.079 0.000 1.112 7 S CA -1.506 56.744 58.200 0.083 0.000 0.925 7 S CB 2.011 65.251 63.200 0.067 0.000 1.067 7 S HN 0.348 nan 8.310 nan 0.000 0.479 8 P HA 0.396 nan 4.420 nan 0.000 0.276 8 P C 0.522 177.852 177.300 0.050 0.000 1.261 8 P CA -0.514 62.612 63.100 0.044 0.000 0.800 8 P CB 1.021 32.738 31.700 0.029 0.000 1.066 9 A N 1.090 123.935 122.820 0.041 0.000 1.935 9 A HA 0.198 4.518 4.320 0.000 0.000 0.214 9 A C 1.197 178.799 177.584 0.031 0.000 1.178 9 A CA 1.019 53.080 52.037 0.038 0.000 0.640 9 A CB -0.461 18.559 19.000 0.034 0.000 0.825 9 A HN 0.547 nan 8.150 nan 0.000 0.447 10 I N -0.775 119.811 120.570 0.027 0.000 2.827 10 I HA 0.539 4.709 4.170 0.000 0.000 0.298 10 I C -0.811 175.322 176.117 0.026 0.000 1.235 10 I CA -0.652 60.664 61.300 0.026 0.000 1.021 10 I CB 2.250 40.259 38.000 0.015 0.000 1.259 10 I HN 0.467 nan 8.210 nan 0.000 0.427 11 M N 3.461 123.082 119.600 0.035 0.000 2.523 11 M HA 0.819 5.299 4.480 0.000 0.000 0.287 11 M C -2.136 174.194 176.300 0.051 0.000 1.160 11 M CA -0.587 54.733 55.300 0.033 0.000 0.902 11 M CB 2.184 34.797 32.600 0.023 0.000 1.752 11 M HN 0.531 nan 8.290 nan 0.000 0.504 12 A N 2.202 125.056 122.820 0.055 0.000 2.287 12 A HA 0.959 5.279 4.320 0.000 0.000 0.317 12 A C -0.458 177.164 177.584 0.063 0.000 1.220 12 A CA -0.203 51.885 52.037 0.084 0.000 0.835 12 A CB 0.883 19.951 19.000 0.113 0.000 1.180 12 A HN 1.314 nan 8.150 nan 0.000 0.500 13 A N 2.052 124.904 122.820 0.055 0.000 2.337 13 A HA 0.801 5.121 4.320 0.000 0.000 0.331 13 A C 0.323 177.922 177.584 0.026 0.000 1.137 13 A CA -0.459 51.594 52.037 0.027 0.000 0.807 13 A CB 0.876 19.877 19.000 0.002 0.000 1.250 13 A HN 0.870 nan 8.150 nan 0.000 0.468 14 S N 1.487 117.193 115.700 0.011 0.000 2.632 14 S HA 0.529 5.000 4.470 0.000 0.000 0.271 14 S C -2.617 171.974 174.600 -0.015 0.000 1.260 14 S CA -0.953 57.248 58.200 0.002 0.000 1.010 14 S CB 0.665 63.867 63.200 0.003 0.000 0.965 14 S HN 0.543 nan 8.310 nan 0.000 0.534 15 P HA 0.243 nan 4.420 nan 0.000 0.267 15 P C 0.944 178.226 177.300 -0.030 0.000 1.209 15 P CA 0.908 63.991 63.100 -0.028 0.000 0.763 15 P CB 0.267 31.949 31.700 -0.030 0.000 0.816 16 G N 2.187 110.963 108.800 -0.040 0.000 2.279 16 G HA2 -0.247 3.713 3.960 0.000 0.000 0.223 16 G HA3 -0.247 3.713 3.960 0.000 0.000 0.223 16 G C 0.281 175.151 174.900 -0.051 0.000 1.015 16 G CA -0.124 44.949 45.100 -0.044 0.000 0.621 16 G HN 0.638 nan 8.290 nan 0.000 0.506 17 E N 1.677 121.850 120.200 -0.044 0.000 2.415 17 E HA 0.302 4.652 4.350 0.000 0.000 0.263 17 E C 0.539 177.098 176.600 -0.068 0.000 0.995 17 E CA -0.272 56.100 56.400 -0.046 0.000 0.915 17 E CB 0.321 30.002 29.700 -0.031 0.000 0.951 17 E HN 0.375 nan 8.360 nan 0.000 0.449 18 K N 3.190 123.548 120.400 -0.070 0.000 2.326 18 K HA 0.166 4.486 4.320 0.000 0.000 0.275 18 K C -1.182 175.362 176.600 -0.093 0.000 1.018 18 K CA -0.353 55.878 56.287 -0.093 0.000 0.962 18 K CB 0.837 33.289 32.500 -0.081 0.000 0.953 18 K HN 0.323 nan 8.250 nan 0.000 0.475 19 V N 2.856 122.694 119.914 -0.127 0.000 2.638 19 V HA 0.309 4.429 4.120 0.000 0.000 0.306 19 V C -0.798 175.210 176.094 -0.144 0.000 1.052 19 V CA -0.749 61.476 62.300 -0.124 0.000 0.885 19 V CB 2.239 33.976 31.823 -0.144 0.000 0.999 19 V HN 0.871 nan 8.190 nan 0.000 0.424 20 T N 5.844 120.332 114.554 -0.110 0.000 2.881 20 T HA 0.588 4.938 4.350 0.000 0.000 0.291 20 T C -0.763 173.889 174.700 -0.080 0.000 0.990 20 T CA -0.307 61.727 62.100 -0.110 0.000 0.976 20 T CB 1.048 69.873 68.868 -0.072 0.000 0.970 20 T HN 0.302 nan 8.240 nan 0.000 0.438 21 I N 4.167 124.671 120.570 -0.111 0.000 2.354 21 I HA 0.411 4.581 4.170 0.000 0.000 0.292 21 I C 0.864 177.050 176.117 0.115 0.000 0.989 21 I CA -0.717 60.579 61.300 -0.006 0.000 1.188 21 I CB 1.278 39.258 38.000 -0.033 0.000 1.342 21 I HN 0.698 nan 8.210 nan 0.000 0.457 22 T N 2.388 117.056 114.554 0.190 0.000 2.855 22 T HA 0.469 4.819 4.350 0.000 0.000 0.281 22 T C -0.499 174.389 174.700 0.312 0.000 1.007 22 T CA -0.670 61.581 62.100 0.251 0.000 1.009 22 T CB 1.694 70.648 68.868 0.142 0.000 0.983 22 T HN 0.669 nan 8.240 nan 0.000 0.455 23 c N 4.477 123.294 118.600 0.362 0.000 2.301 23 c HA 0.793 5.363 4.570 0.000 0.000 0.323 23 c C 0.255 174.454 174.090 0.182 0.000 1.265 23 c CA -0.406 56.058 56.329 0.224 0.000 1.503 23 c CB -0.476 42.084 42.510 0.083 0.000 2.195 23 c HN 1.080 nan 8.230 nan 0.000 0.477 24 S N 5.105 120.880 115.700 0.125 0.000 2.449 24 S HA 0.833 5.303 4.470 0.000 0.000 0.310 24 S C -0.337 174.310 174.600 0.078 0.000 1.096 24 S CA -0.421 57.842 58.200 0.105 0.000 1.095 24 S CB 1.593 64.842 63.200 0.082 0.000 1.007 24 S HN 1.320 nan 8.310 nan 0.000 0.474 25 A N 2.239 125.107 122.820 0.080 0.000 2.306 25 A HA 0.682 5.002 4.320 0.000 0.000 0.330 25 A C 1.192 178.803 177.584 0.045 0.000 1.146 25 A CA -0.391 51.678 52.037 0.053 0.000 0.827 25 A CB 0.601 19.630 19.000 0.047 0.000 1.178 25 A HN 1.168 nan 8.150 nan 0.000 0.490 26 T N -1.339 113.236 114.554 0.035 0.000 3.118 26 T HA 0.222 4.573 4.350 0.000 0.000 0.260 26 T C 0.726 175.442 174.700 0.028 0.000 1.139 26 T CA 1.098 63.217 62.100 0.031 0.000 1.085 26 T CB -0.259 68.627 68.868 0.029 0.000 0.934 26 T HN 0.448 nan 8.240 nan 0.000 0.518 30 V N -0.040 119.910 119.914 0.061 0.000 2.769 30 V HA 0.581 4.701 4.120 0.000 0.000 0.312 30 V C 0.941 177.031 176.094 -0.006 0.000 1.058 30 V CA -0.915 61.383 62.300 -0.004 0.000 0.952 30 V CB 1.935 33.707 31.823 -0.084 0.000 1.019 30 V HN 0.705 nan 8.190 nan 0.000 0.445 31 N N 0.562 119.197 118.700 -0.108 0.000 2.250 31 N HA 0.133 4.873 4.740 0.000 0.000 0.181 31 N C -0.763 174.401 175.510 -0.577 0.000 1.017 31 N CA 1.143 54.005 53.050 -0.313 0.000 0.866 31 N CB 0.042 38.334 38.487 -0.324 0.000 0.985 31 N HN 0.740 nan 8.380 nan 0.000 0.429 32 Y N -0.826 119.399 120.300 -0.125 0.000 2.644 32 Y HA 0.536 5.086 4.550 0.000 0.000 0.338 32 Y C -0.831 174.624 175.900 -0.742 0.000 1.119 32 Y CA -1.085 56.833 58.100 -0.302 0.000 1.060 32 Y CB 1.477 39.774 38.460 -0.272 0.000 1.294 32 Y HN -0.211 nan 8.280 nan 0.000 0.472 33 M N 1.595 120.760 119.600 -0.725 0.000 2.324 33 M HA 0.458 4.938 4.480 0.000 0.000 0.288 33 M C -1.929 173.951 176.300 -0.701 0.000 1.097 33 M CA -0.445 54.327 55.300 -0.880 0.000 0.928 33 M CB 1.426 33.352 32.600 -1.125 0.000 1.648 33 M HN 0.643 nan 8.290 nan 0.000 0.460 34 H N 2.014 120.919 119.070 -0.274 0.000 2.621 34 H HA 0.559 5.115 4.556 0.000 0.000 0.360 34 H C -1.583 173.589 175.328 -0.260 0.000 1.163 34 H CA -0.306 55.658 56.048 -0.139 0.000 1.194 34 H CB 1.235 30.927 29.762 -0.116 0.000 1.649 34 H HN 0.739 nan 8.280 nan 0.000 0.532 35 W N 1.255 122.534 121.300 -0.035 0.000 2.819 35 W HA 0.474 5.134 4.660 0.000 0.000 0.337 35 W C -1.110 175.324 176.519 -0.141 0.000 1.077 35 W CA -0.525 56.875 57.345 0.092 0.000 1.226 35 W CB 1.161 30.746 29.460 0.209 0.000 1.419 35 W HN 0.306 nan 8.180 nan 0.000 0.502 36 F N 1.378 121.680 119.950 0.586 0.000 2.563 36 F HA 0.409 4.936 4.527 0.000 0.000 0.316 36 F C 0.025 175.958 175.800 0.222 0.000 1.076 36 F CA -1.276 56.976 58.000 0.419 0.000 0.921 36 F CB 2.048 41.258 39.000 0.351 0.000 1.209 36 F HN 0.155 nan 8.300 nan 0.000 0.462 37 Q N 2.879 122.737 119.800 0.096 0.000 2.322 37 Q HA 0.344 4.684 4.340 0.000 0.000 0.265 37 Q C -1.442 174.388 176.000 -0.284 0.000 0.985 37 Q CA -0.665 54.805 55.803 -0.555 0.000 0.849 37 Q CB 1.936 29.894 28.738 -1.300 0.000 1.274 37 Q HN 0.813 nan 8.270 nan 0.000 0.449 38 Q N 4.208 123.839 119.800 -0.282 0.000 2.339 38 Q HA 0.337 4.677 4.340 0.000 0.000 0.268 38 Q C -1.363 174.543 176.000 -0.157 0.000 1.027 38 Q CA -0.489 55.249 55.803 -0.108 0.000 0.759 38 Q CB 1.303 30.085 28.738 0.073 0.000 1.244 38 Q HN 0.478 nan 8.270 nan 0.000 0.464 39 K N 4.144 124.464 120.400 -0.134 0.000 2.118 39 K HA 0.413 4.733 4.320 0.000 0.000 0.267 39 K C -2.451 174.121 176.600 -0.047 0.000 0.991 39 K CA -1.858 54.367 56.287 -0.103 0.000 0.916 39 K CB 0.950 33.395 32.500 -0.093 0.000 1.041 39 K HN 0.444 nan 8.250 nan 0.000 0.455 40 P HA -0.150 nan 4.420 nan 0.000 0.264 40 P C 0.678 177.974 177.300 -0.006 0.000 1.179 40 P CA 1.190 64.287 63.100 -0.005 0.000 0.763 40 P CB 0.389 32.093 31.700 0.007 0.000 0.806 41 G N 1.341 110.140 108.800 -0.000 0.000 2.304 41 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 41 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 41 G C 0.460 175.356 174.900 -0.007 0.000 1.014 41 G CA 0.681 45.780 45.100 -0.003 0.000 0.619 41 G HN 0.844 nan 8.290 nan 0.000 0.525 42 T N -1.319 113.229 114.554 -0.010 0.000 2.922 42 T HA 0.737 5.087 4.350 0.000 0.000 0.281 42 T C 0.358 175.050 174.700 -0.013 0.000 1.005 42 T CA 0.383 62.477 62.100 -0.009 0.000 0.982 42 T CB 1.834 70.700 68.868 -0.003 0.000 1.158 42 T HN 0.560 nan 8.240 nan 0.000 0.566 43 S N 2.099 117.795 115.700 -0.007 0.000 2.610 43 S HA 0.477 4.947 4.470 0.000 0.000 0.273 43 S C -2.330 172.274 174.600 0.006 0.000 1.274 43 S CA -0.824 57.368 58.200 -0.014 0.000 1.023 43 S CB 0.249 63.445 63.200 -0.006 0.000 0.962 43 S HN 0.613 nan 8.310 nan 0.000 0.523 44 P HA 0.160 nan 4.420 nan 0.000 0.267 44 P C -0.765 176.637 177.300 0.170 0.000 1.201 44 P CA 0.019 63.154 63.100 0.059 0.000 0.775 44 P CB 0.374 32.045 31.700 -0.049 0.000 0.854 45 K N 1.530 122.091 120.400 0.268 0.000 2.345 45 K HA 0.387 4.707 4.320 0.000 0.000 0.255 45 K C -0.787 176.105 176.600 0.486 0.000 0.934 45 K CA -1.060 55.429 56.287 0.336 0.000 0.801 45 K CB 1.282 33.961 32.500 0.299 0.000 1.137 45 K HN 0.258 nan 8.250 nan 0.000 0.424 46 L N 3.312 124.776 121.223 0.402 0.000 2.499 46 L HA -0.024 4.316 4.340 0.000 0.000 0.273 46 L C 0.085 177.099 176.870 0.240 0.000 1.195 46 L CA 1.020 55.938 54.840 0.131 0.000 0.882 46 L CB 0.058 42.159 42.059 0.070 0.000 1.133 46 L HN 0.829 nan 8.230 nan 0.000 0.483 47 W N 5.400 126.632 121.300 -0.113 0.000 3.178 47 W HA 0.321 4.981 4.660 0.000 0.000 0.241 47 W C -0.106 176.392 176.519 -0.035 0.000 1.122 47 W CA -0.175 57.136 57.345 -0.057 0.000 1.595 47 W CB 0.603 30.059 29.460 -0.006 0.000 0.918 47 W HN 0.310 nan 8.180 nan 0.000 0.700 48 I N 1.487 122.158 120.570 0.168 0.000 2.569 48 I HA 0.192 4.362 4.170 0.000 0.000 0.290 48 I C -1.269 174.943 176.117 0.159 0.000 1.088 48 I CA -1.127 60.225 61.300 0.085 0.000 1.047 48 I CB 1.967 40.053 38.000 0.143 0.000 1.237 48 I HN -0.165 nan 8.210 nan 0.000 0.421 49 Y N 2.117 122.453 120.300 0.062 0.000 2.485 49 Y HA 0.607 5.157 4.550 0.000 0.000 0.345 49 Y C 0.532 176.509 175.900 0.128 0.000 0.998 49 Y CA -1.496 56.690 58.100 0.144 0.000 1.059 49 Y CB 1.631 40.108 38.460 0.029 0.000 1.234 49 Y HN 0.588 nan 8.280 nan 0.000 0.461 50 S N 2.295 118.173 115.700 0.297 0.000 3.711 50 S HA -0.266 4.204 4.470 0.000 0.000 0.374 50 S C 0.818 175.435 174.600 0.027 0.000 0.969 50 S CA 1.201 59.386 58.200 -0.025 0.000 1.198 50 S CB -2.042 61.116 63.200 -0.070 0.000 0.903 50 S HN 1.224 nan 8.310 nan 0.000 0.493 51 T N -1.427 113.145 114.554 0.030 0.000 12.380 51 T HA -0.339 4.011 4.350 0.000 0.000 0.415 51 T C 1.074 175.861 174.700 0.145 0.000 1.471 51 T CA 2.589 64.799 62.100 0.184 0.000 2.420 51 T CB -1.693 67.369 68.868 0.324 0.000 2.818 51 T HN 1.536 nan 8.240 nan 0.000 0.798 52 S N 0.076 115.789 115.700 0.023 0.000 2.787 52 S HA 0.293 4.763 4.470 0.000 0.000 0.255 52 S C -0.121 174.384 174.600 -0.158 0.000 1.051 52 S CA -0.587 57.592 58.200 -0.035 0.000 1.124 52 S CB 0.416 63.613 63.200 -0.004 0.000 1.104 52 S HN 0.510 nan 8.310 nan 0.000 0.623 53 N N 2.662 121.152 118.700 -0.349 0.000 2.419 53 N HA 0.364 5.104 4.740 0.000 0.000 0.264 53 N C -0.714 174.456 175.510 -0.567 0.000 1.031 53 N CA -0.161 52.536 53.050 -0.589 0.000 0.951 53 N CB 1.254 39.042 38.487 -1.164 0.000 1.101 53 N HN 0.393 nan 8.380 nan 0.000 0.488 54 L N 1.904 122.942 121.223 -0.307 0.000 2.410 54 L HA 0.214 4.554 4.340 0.000 0.000 0.273 54 L C 1.255 178.043 176.870 -0.137 0.000 1.152 54 L CA -0.367 54.330 54.840 -0.238 0.000 0.855 54 L CB 0.425 42.369 42.059 -0.192 0.000 1.129 54 L HN 0.460 nan 8.230 nan 0.000 0.463 55 A N 2.561 125.296 122.820 -0.141 0.000 2.267 55 A HA 0.567 4.887 4.320 0.000 0.000 0.271 55 A C 0.746 178.247 177.584 -0.139 0.000 1.131 55 A CA 0.117 52.151 52.037 -0.005 0.000 0.818 55 A CB -0.010 18.968 19.000 -0.036 0.000 1.118 55 A HN 0.850 nan 8.150 nan 0.000 0.501 56 S N -1.151 114.497 115.700 -0.086 0.000 2.563 56 S HA 0.499 4.969 4.470 0.000 0.000 0.294 56 S C 1.214 175.716 174.600 -0.163 0.000 1.279 56 S CA 0.870 59.014 58.200 -0.094 0.000 1.069 56 S CB -0.639 62.530 63.200 -0.051 0.000 0.828 56 S HN 2.476 nan 8.310 nan 0.000 0.497 57 A N 1.585 124.325 122.820 -0.134 0.000 3.153 57 A HA -0.102 4.218 4.320 0.000 0.000 0.265 57 A C 0.564 177.999 177.584 -0.248 0.000 1.212 57 A CA 0.886 52.843 52.037 -0.132 0.000 1.018 57 A CB -2.411 16.546 19.000 -0.072 0.000 1.130 57 A HN 1.613 nan 8.150 nan 0.000 0.873 58 V N 1.366 121.025 119.914 -0.424 0.000 2.455 58 V HA 0.348 4.468 4.120 0.000 0.000 0.273 58 V C -1.518 174.442 176.094 -0.223 0.000 1.045 58 V CA -0.845 61.059 62.300 -0.659 0.000 0.976 58 V CB 0.655 31.816 31.823 -1.104 0.000 0.993 58 V HN 0.388 nan 8.190 nan 0.000 0.475 59 P HA 0.084 nan 4.420 nan 0.000 0.267 59 P C 0.742 178.134 177.300 0.154 0.000 1.200 59 P CA 0.053 63.234 63.100 0.134 0.000 0.772 59 P CB 0.693 32.545 31.700 0.255 0.000 0.855 60 A N 4.090 126.951 122.820 0.068 0.000 2.024 60 A HA -0.244 4.076 4.320 0.000 0.000 0.220 60 A C 1.887 179.491 177.584 0.033 0.000 1.164 60 A CA 1.652 53.711 52.037 0.037 0.000 0.643 60 A CB -0.933 18.071 19.000 0.007 0.000 0.806 60 A HN 0.702 nan 8.150 nan 0.000 0.451 61 R N -2.059 118.451 120.500 0.017 0.000 2.341 61 R HA 0.020 4.360 4.340 0.000 0.000 0.213 61 R C -0.465 175.711 176.300 -0.207 0.000 1.082 61 R CA 0.487 56.524 56.100 -0.105 0.000 1.017 61 R CB -0.555 29.647 30.300 -0.164 0.000 0.860 61 R HN 0.340 nan 8.270 nan 0.000 0.473 62 F N 1.639 121.578 119.950 -0.017 0.000 2.394 62 F HA 0.321 4.848 4.527 0.000 0.000 0.340 62 F C 0.437 176.193 175.800 -0.074 0.000 1.105 62 F CA -0.243 57.743 58.000 -0.023 0.000 1.124 62 F CB 1.719 40.742 39.000 0.038 0.000 1.145 62 F HN 0.085 nan 8.300 nan 0.000 0.505 63 S N 1.391 117.132 115.700 0.068 0.000 2.541 63 S HA 0.897 5.367 4.470 0.000 0.000 0.271 63 S C -0.782 173.783 174.600 -0.058 0.000 1.133 63 S CA -0.838 57.357 58.200 -0.009 0.000 0.876 63 S CB 1.734 64.910 63.200 -0.041 0.000 1.105 63 S HN 0.953 nan 8.310 nan 0.000 0.470 64 G N 0.568 109.337 108.800 -0.052 0.000 2.617 64 G HA2 0.723 4.683 3.960 0.000 0.000 0.306 64 G HA3 0.723 4.683 3.960 0.000 0.000 0.306 64 G C -0.633 174.290 174.900 0.038 0.000 1.360 64 G CA -0.374 44.696 45.100 -0.051 0.000 0.983 64 G HN 1.516 nan 8.290 nan 0.000 0.496 65 S N 0.071 115.823 115.700 0.087 0.000 2.776 65 S HA 0.983 5.453 4.470 0.000 0.000 0.292 65 S C 0.070 174.733 174.600 0.106 0.000 1.187 65 S CA -0.039 58.210 58.200 0.082 0.000 0.834 65 S CB 1.663 64.863 63.200 0.001 0.000 1.199 65 S HN 2.580 nan 8.310 nan 0.000 0.514 66 G N -0.398 108.329 108.800 -0.121 0.000 2.371 66 G HA2 0.447 4.407 3.960 0.000 0.000 0.663 66 G HA3 0.447 4.407 3.960 0.000 0.000 0.663 66 G C -0.613 173.704 174.900 -0.972 0.000 1.311 66 G CA 0.065 44.843 45.100 -0.537 0.000 0.985 66 G HN 2.009 nan 8.290 nan 0.000 0.566 67 S N -1.621 113.251 115.700 -1.380 0.000 2.597 67 S HA 0.728 5.198 4.470 0.000 0.000 0.274 67 S C 1.151 175.466 174.600 -0.476 0.000 1.132 67 S CA 1.164 58.868 58.200 -0.827 0.000 0.835 67 S CB 0.835 63.833 63.200 -0.337 0.000 1.092 67 S HN 3.017 nan 8.310 nan 0.000 0.457 68 G N 2.519 111.275 108.800 -0.074 0.000 2.672 68 G HA2 -0.383 3.577 3.960 0.000 0.000 0.332 68 G HA3 -0.383 3.577 3.960 0.000 0.000 0.332 68 G C 1.032 176.017 174.900 0.143 0.000 1.213 68 G CA 1.913 47.036 45.100 0.037 0.000 0.980 68 G HN 2.104 nan 8.290 nan 0.000 0.548 69 T N -2.562 112.028 114.554 0.061 0.000 3.122 69 T HA 0.579 4.929 4.350 0.000 0.000 0.250 69 T C 0.598 175.367 174.700 0.115 0.000 1.067 69 T CA 1.286 63.442 62.100 0.094 0.000 0.966 69 T CB 0.356 69.252 68.868 0.048 0.000 1.002 69 T HN 1.421 nan 8.240 nan 0.000 0.542 70 S N 0.167 115.906 115.700 0.066 0.000 2.668 70 S HA 0.666 5.136 4.470 0.000 0.000 0.277 70 S C -1.978 172.611 174.600 -0.018 0.000 1.170 70 S CA -0.707 57.538 58.200 0.076 0.000 0.994 70 S CB 0.761 63.967 63.200 0.009 0.000 1.051 70 S HN 0.352 nan 8.310 nan 0.000 0.484 71 Y N 1.435 121.812 120.300 0.128 0.000 2.576 71 Y HA 0.729 5.279 4.550 0.000 0.000 0.346 71 Y C 0.308 176.419 175.900 0.352 0.000 1.018 71 Y CA -0.550 57.681 58.100 0.217 0.000 1.050 71 Y CB 2.372 40.981 38.460 0.248 0.000 1.280 71 Y HN 0.720 nan 8.280 nan 0.000 0.474 72 S N 1.318 117.306 115.700 0.479 0.000 2.579 72 S HA 0.764 5.235 4.470 0.000 0.000 0.272 72 S C -1.953 172.530 174.600 -0.195 0.000 1.141 72 S CA -0.918 57.420 58.200 0.230 0.000 0.843 72 S CB 1.874 65.119 63.200 0.075 0.000 1.122 72 S HN 0.787 nan 8.310 nan 0.000 0.468 73 L N 1.474 122.304 121.223 -0.654 0.000 2.356 73 L HA 0.775 5.115 4.340 0.000 0.000 0.277 73 L C -1.205 175.416 176.870 -0.414 0.000 0.996 73 L CA -0.013 54.332 54.840 -0.825 0.000 0.822 73 L CB 1.896 43.048 42.059 -1.512 0.000 1.256 73 L HN 0.909 nan 8.230 nan 0.000 0.413 74 T N 5.757 120.156 114.554 -0.259 0.000 2.856 74 T HA 0.581 4.931 4.350 0.000 0.000 0.283 74 T C -0.353 174.197 174.700 -0.250 0.000 1.008 74 T CA -0.291 61.682 62.100 -0.212 0.000 0.997 74 T CB 1.615 70.393 68.868 -0.151 0.000 0.992 74 T HN 0.421 nan 8.240 nan 0.000 0.454 75 I N 2.824 123.205 120.570 -0.314 0.000 2.437 75 I HA 0.162 4.332 4.170 0.000 0.000 0.279 75 I C 1.592 177.532 176.117 -0.295 0.000 1.028 75 I CA -0.571 60.444 61.300 -0.474 0.000 1.142 75 I CB 1.634 39.310 38.000 -0.540 0.000 1.266 75 I HN 0.792 nan 8.210 nan 0.000 0.461 76 S N 4.032 119.584 115.700 -0.247 0.000 2.372 76 S HA -0.194 4.276 4.470 0.000 0.000 0.227 76 S C 1.223 175.737 174.600 -0.142 0.000 1.044 76 S CA 1.366 59.470 58.200 -0.160 0.000 1.050 76 S CB -0.351 62.773 63.200 -0.126 0.000 0.901 76 S HN 0.729 nan 8.310 nan 0.000 0.447 77 R N 0.243 120.647 120.500 -0.160 0.000 2.507 77 R HA 0.746 5.086 4.340 0.000 0.000 0.298 77 R C -0.627 175.593 176.300 -0.133 0.000 1.087 77 R CA -0.483 55.545 56.100 -0.120 0.000 0.917 77 R CB 0.046 30.294 30.300 -0.085 0.000 1.173 77 R HN 0.378 nan 8.270 nan 0.000 0.472 78 M N 2.342 121.872 119.600 -0.116 0.000 2.248 78 M HA 0.143 4.623 4.480 0.000 0.000 0.343 78 M C -0.394 175.874 176.300 -0.054 0.000 1.243 78 M CA 0.685 55.929 55.300 -0.094 0.000 1.025 78 M CB 0.530 33.092 32.600 -0.063 0.000 1.759 78 M HN 0.681 nan 8.290 nan 0.000 0.452 79 E N 3.526 123.711 120.200 -0.025 0.000 2.288 79 E HA 0.467 4.817 4.350 0.000 0.000 0.268 79 E C 0.322 176.942 176.600 0.033 0.000 0.885 79 E CA -0.007 56.400 56.400 0.012 0.000 0.767 79 E CB 1.547 31.274 29.700 0.045 0.000 1.220 79 E HN 0.820 nan 8.360 nan 0.000 0.427 80 A N 2.484 125.314 122.820 0.016 0.000 1.917 80 A HA -0.268 4.052 4.320 0.000 0.000 0.219 80 A C 1.726 179.330 177.584 0.033 0.000 1.182 80 A CA 2.218 54.259 52.037 0.006 0.000 0.633 80 A CB -0.665 18.323 19.000 -0.019 0.000 0.819 80 A HN 0.741 nan 8.150 nan 0.000 0.448 81 E N -0.511 119.727 120.200 0.062 0.000 2.333 81 E HA -0.191 4.159 4.350 0.000 0.000 0.198 81 E C 0.365 177.043 176.600 0.131 0.000 1.007 81 E CA 1.138 57.591 56.400 0.089 0.000 0.845 81 E CB -0.372 29.401 29.700 0.120 0.000 0.766 81 E HN 0.519 nan 8.360 nan 0.000 0.507 82 D N 1.476 121.979 120.400 0.172 0.000 2.347 82 D HA 0.074 4.714 4.640 0.000 0.000 0.213 82 D C 0.375 176.802 176.300 0.213 0.000 0.985 82 D CA 0.618 54.781 54.000 0.272 0.000 0.879 82 D CB 0.063 41.038 40.800 0.292 0.000 0.919 82 D HN 0.274 nan 8.370 nan 0.000 0.526 83 A N 0.648 123.534 122.820 0.110 0.000 2.522 83 A HA 0.502 4.822 4.320 0.000 0.000 0.256 83 A C 0.463 178.062 177.584 0.025 0.000 1.086 83 A CA 0.520 52.608 52.037 0.085 0.000 0.763 83 A CB 0.010 19.033 19.000 0.038 0.000 1.024 83 A HN 0.220 nan 8.150 nan 0.000 0.502 84 A N 2.206 125.043 122.820 0.028 0.000 2.428 84 A HA 0.718 5.038 4.320 0.000 0.000 0.304 84 A C -0.320 177.176 177.584 -0.147 0.000 1.085 84 A CA -0.289 51.658 52.037 -0.149 0.000 0.605 84 A CB 0.098 18.850 19.000 -0.413 0.000 1.393 84 A HN 0.925 nan 8.150 nan 0.000 0.541 85 T N 0.881 115.263 114.554 -0.286 0.000 2.794 85 T HA 0.660 5.010 4.350 0.000 0.000 0.280 85 T C -1.476 172.952 174.700 -0.453 0.000 0.987 85 T CA 0.256 62.209 62.100 -0.244 0.000 0.993 85 T CB 0.393 69.138 68.868 -0.206 0.000 0.939 85 T HN 0.364 nan 8.240 nan 0.000 0.449 86 Y N 1.478 121.637 120.300 -0.234 0.000 2.429 86 Y HA 0.601 5.151 4.550 0.000 0.000 0.342 86 Y C -0.632 175.181 175.900 -0.144 0.000 1.004 86 Y CA -1.120 56.943 58.100 -0.061 0.000 1.075 86 Y CB 1.336 39.860 38.460 0.106 0.000 1.214 86 Y HN 0.571 nan 8.280 nan 0.000 0.455 87 Y N 1.072 121.656 120.300 0.473 0.000 2.425 87 Y HA 0.538 5.088 4.550 0.000 0.000 0.344 87 Y C 0.023 176.111 175.900 0.314 0.000 0.969 87 Y CA -1.468 56.853 58.100 0.367 0.000 1.052 87 Y CB 1.338 39.968 38.460 0.284 0.000 1.215 87 Y HN 0.762 nan 8.280 nan 0.000 0.451 88 c N 1.200 119.828 118.600 0.046 0.000 2.347 88 c HA 0.837 5.407 4.570 0.000 0.000 0.366 88 c C -0.449 173.585 174.090 -0.094 0.000 1.241 88 c CA -0.668 55.319 56.329 -0.571 0.000 2.360 88 c CB 1.233 43.046 42.510 -1.162 0.000 2.290 88 c HN 0.901 nan 8.230 nan 0.000 0.587 89 Q N 0.810 120.474 119.800 -0.226 0.000 2.352 89 Q HA 0.478 4.818 4.340 0.000 0.000 0.270 89 Q C -1.874 173.980 176.000 -0.243 0.000 1.006 89 Q CA -0.107 55.546 55.803 -0.250 0.000 0.880 89 Q CB 2.082 30.697 28.738 -0.205 0.000 1.392 89 Q HN 0.946 nan 8.270 nan 0.000 0.401 90 Q N 2.277 121.904 119.800 -0.289 0.000 2.340 90 Q HA 0.548 4.888 4.340 0.000 0.000 0.268 90 Q C -1.004 174.793 176.000 -0.339 0.000 1.031 90 Q CA -0.549 55.100 55.803 -0.257 0.000 0.804 90 Q CB 1.828 30.431 28.738 -0.226 0.000 1.286 90 Q HN 0.617 nan 8.270 nan 0.000 0.448 91 R N 1.772 122.028 120.500 -0.408 0.000 2.690 91 R HA 0.236 4.577 4.340 0.000 0.000 0.419 91 R C 0.428 176.484 176.300 -0.407 0.000 1.090 91 R CA 0.052 55.596 56.100 -0.925 0.000 1.064 91 R CB 0.695 30.131 30.300 -1.440 0.000 1.391 91 R HN 0.788 nan 8.270 nan 0.000 0.586 92 S N -0.027 115.558 115.700 -0.191 0.000 2.406 92 S HA 0.058 4.528 4.470 0.000 0.000 0.224 92 S C 0.642 175.195 174.600 -0.080 0.000 1.030 92 S CA 0.838 58.986 58.200 -0.086 0.000 0.958 92 S CB 0.440 63.604 63.200 -0.059 0.000 0.811 92 S HN 0.216 nan 8.310 nan 0.000 0.489 93 T N 1.008 115.523 114.554 -0.064 0.000 2.886 93 T HA 0.457 4.807 4.350 0.000 0.000 0.292 93 T C -1.509 173.197 174.700 0.010 0.000 1.012 93 T CA -0.442 61.639 62.100 -0.032 0.000 0.982 93 T CB 1.106 69.984 68.868 0.017 0.000 1.018 93 T HN 0.178 nan 8.240 nan 0.000 0.451 94 Y N 3.542 123.925 120.300 0.138 0.000 2.359 94 Y HA 0.346 4.896 4.550 0.000 0.000 0.330 94 Y C -1.299 174.621 175.900 0.034 0.000 1.143 94 Y CA -1.463 56.669 58.100 0.054 0.000 1.318 94 Y CB 0.590 39.023 38.460 -0.044 0.000 1.234 94 Y HN 0.384 nan 8.280 nan 0.000 0.522 95 P HA 0.159 nan 4.420 nan 0.000 0.281 95 P C -0.734 176.699 177.300 0.223 0.000 1.249 95 P CA -0.285 62.920 63.100 0.175 0.000 0.810 95 P CB 0.873 32.626 31.700 0.087 0.000 1.008 96 F N 0.817 120.786 119.950 0.032 0.000 2.545 96 F HA 0.164 4.691 4.527 0.000 0.000 0.348 96 F C 1.410 177.134 175.800 -0.127 0.000 1.163 96 F CA 0.214 58.150 58.000 -0.107 0.000 1.331 96 F CB 0.738 39.659 39.000 -0.133 0.000 1.138 96 F HN 0.341 nan 8.300 nan 0.000 0.602 97 T N -0.516 114.012 114.554 -0.043 0.000 2.883 97 T HA 0.610 4.960 4.350 0.000 0.000 0.301 97 T C -1.089 173.452 174.700 -0.264 0.000 1.158 97 T CA -0.893 61.166 62.100 -0.069 0.000 1.007 97 T CB 1.930 70.806 68.868 0.013 0.000 1.186 97 T HN 0.274 nan 8.240 nan 0.000 0.499 98 F N 0.012 119.963 119.950 0.001 0.000 2.538 98 F HA 0.717 5.244 4.527 0.000 0.000 0.325 98 F C 1.166 176.987 175.800 0.036 0.000 1.066 98 F CA -0.594 57.402 58.000 -0.007 0.000 0.946 98 F CB 1.916 40.868 39.000 -0.079 0.000 1.199 98 F HN 1.016 nan 8.300 nan 0.000 0.473 99 G N -0.044 108.925 108.800 0.282 0.000 2.537 99 G HA2 0.383 4.343 3.960 0.000 0.000 0.273 99 G HA3 0.383 4.343 3.960 0.000 0.000 0.273 99 G C 0.943 176.022 174.900 0.300 0.000 1.189 99 G CA -0.302 44.922 45.100 0.207 0.000 0.881 99 G HN 0.952 nan 8.290 nan 0.000 0.535 100 G N -0.967 107.958 108.800 0.207 0.000 2.653 100 G HA2 0.428 4.388 3.960 0.000 0.000 0.212 100 G HA3 0.428 4.388 3.960 0.000 0.000 0.212 100 G C 1.083 176.112 174.900 0.215 0.000 1.138 100 G CA 1.010 46.232 45.100 0.204 0.000 0.782 100 G HN 1.983 nan 8.290 nan 0.000 0.535 101 G N -1.971 106.927 108.800 0.163 0.000 2.716 101 G HA2 0.129 4.089 3.960 0.000 0.000 0.686 101 G HA3 0.129 4.089 3.960 0.000 0.000 0.686 101 G C -0.505 174.335 174.900 -0.100 0.000 1.337 101 G CA -0.309 44.661 45.100 -0.216 0.000 0.829 101 G HN 0.753 nan 8.290 nan 0.000 0.599 102 T N 1.575 116.052 114.554 -0.129 0.000 2.937 102 T HA 0.489 4.839 4.350 0.000 0.000 0.297 102 T C 0.053 174.766 174.700 0.021 0.000 0.991 102 T CA -0.646 61.459 62.100 0.009 0.000 0.990 102 T CB 1.656 70.583 68.868 0.097 0.000 0.991 102 T HN 0.724 nan 8.240 nan 0.000 0.440 103 K N 3.419 123.831 120.400 0.021 0.000 2.285 103 K HA 0.480 4.800 4.320 0.000 0.000 0.286 103 K C -0.959 175.688 176.600 0.079 0.000 1.072 103 K CA -0.724 55.587 56.287 0.040 0.000 0.913 103 K CB 0.421 32.940 32.500 0.031 0.000 1.067 103 K HN 0.334 nan 8.250 nan 0.000 0.479 104 L N 4.799 126.094 121.223 0.121 0.000 2.298 104 L HA 0.333 4.673 4.340 0.000 0.000 0.284 104 L C -1.005 175.933 176.870 0.112 0.000 1.013 104 L CA 0.102 55.016 54.840 0.123 0.000 0.824 104 L CB 1.263 43.431 42.059 0.183 0.000 1.221 104 L HN 0.660 nan 8.230 nan 0.000 0.418 105 E N 3.939 124.203 120.200 0.107 0.000 2.221 105 E HA 0.466 4.816 4.350 0.000 0.000 0.268 105 E C -1.423 175.245 176.600 0.114 0.000 0.933 105 E CA -1.010 55.467 56.400 0.128 0.000 0.809 105 E CB 2.764 32.582 29.700 0.197 0.000 1.190 105 E HN 0.484 nan 8.360 nan 0.000 0.406 106 L N 1.910 123.189 121.223 0.093 0.000 2.307 106 L HA 0.343 4.683 4.340 0.000 0.000 0.284 106 L C -0.645 176.250 176.870 0.041 0.000 1.023 106 L CA -0.350 54.518 54.840 0.047 0.000 0.810 106 L CB 0.754 42.809 42.059 -0.006 0.000 1.231 106 L HN 0.329 nan 8.230 nan 0.000 0.423 107 K N 4.588 125.009 120.400 0.035 0.000 2.202 107 K HA 0.531 4.851 4.320 0.000 0.000 0.264 107 K C -0.602 175.847 176.600 -0.251 0.000 1.010 107 K CA -0.393 55.897 56.287 0.005 0.000 0.940 107 K CB 0.941 33.490 32.500 0.082 0.000 0.983 107 K HN 0.713 nan 8.250 nan 0.000 0.475 108 R N -0.637 119.529 120.500 -0.557 0.000 2.829 108 R HA 0.565 4.905 4.340 0.000 0.000 0.267 108 R C -1.418 174.680 176.300 -0.337 0.000 1.051 108 R CA -1.095 54.731 56.100 -0.456 0.000 0.927 108 R CB 0.467 30.454 30.300 -0.520 0.000 1.292 108 R HN 0.522 nan 8.270 nan 0.000 0.445 109 A N 0.790 123.513 122.820 -0.162 0.000 2.466 109 A HA 0.217 4.537 4.320 0.000 0.000 0.238 109 A C -0.549 177.098 177.584 0.104 0.000 1.074 109 A CA -0.078 51.954 52.037 -0.010 0.000 0.774 109 A CB -0.153 18.848 19.000 0.003 0.000 1.015 109 A HN 0.600 nan 8.150 nan 0.000 0.498 110 D N 0.374 120.898 120.400 0.207 0.000 2.414 110 D HA 0.448 5.088 4.640 0.000 0.000 0.242 110 D C 0.070 176.531 176.300 0.268 0.000 1.129 110 D CA 1.296 55.487 54.000 0.319 0.000 0.885 110 D CB 1.065 42.003 40.800 0.231 0.000 1.198 110 D HN 0.726 nan 8.370 nan 0.000 0.437 111 A N 1.111 124.146 122.820 0.359 0.000 2.381 111 A HA 0.664 4.984 4.320 0.000 0.000 0.299 111 A C -0.394 177.351 177.584 0.268 0.000 1.049 111 A CA -0.727 51.467 52.037 0.262 0.000 0.715 111 A CB 1.432 20.567 19.000 0.224 0.000 1.222 111 A HN 0.536 nan 8.150 nan 0.000 0.428 112 A N 4.035 126.959 122.820 0.175 0.000 2.388 112 A HA 0.709 5.029 4.320 0.000 0.000 0.257 112 A C -2.197 175.427 177.584 0.066 0.000 1.095 112 A CA -1.274 50.824 52.037 0.102 0.000 0.791 112 A CB -0.269 18.783 19.000 0.087 0.000 1.029 112 A HN 0.613 nan 8.150 nan 0.000 0.489 113 P HA 0.190 nan 4.420 nan 0.000 0.275 113 P C -0.521 176.807 177.300 0.047 0.000 1.228 113 P CA 0.021 63.139 63.100 0.031 0.000 0.786 113 P CB 0.758 32.316 31.700 -0.235 0.000 0.927 114 T N 2.078 116.693 114.554 0.103 0.000 2.762 114 T HA 0.274 4.624 4.350 0.000 0.000 0.303 114 T C 0.180 174.940 174.700 0.099 0.000 0.977 114 T CA -0.285 61.867 62.100 0.086 0.000 0.961 114 T CB 0.071 68.997 68.868 0.097 0.000 0.944 114 T HN 0.082 nan 8.240 nan 0.000 0.481 115 V N 3.670 123.618 119.914 0.058 0.000 2.509 115 V HA 0.551 4.671 4.120 0.000 0.000 0.284 115 V C 0.254 176.390 176.094 0.070 0.000 1.047 115 V CA -0.481 61.853 62.300 0.057 0.000 0.952 115 V CB 1.616 33.430 31.823 -0.016 0.000 0.988 115 V HN 0.874 nan 8.190 nan 0.000 0.469 116 S N 4.816 120.594 115.700 0.129 0.000 2.614 116 S HA 0.634 5.104 4.470 0.000 0.000 0.288 116 S C -0.695 173.919 174.600 0.024 0.000 1.137 116 S CA -0.372 57.870 58.200 0.070 0.000 0.992 116 S CB 1.700 65.058 63.200 0.264 0.000 1.026 116 S HN 0.675 nan 8.310 nan 0.000 0.486 117 I N 2.933 123.393 120.570 -0.183 0.000 2.562 117 I HA 0.686 4.856 4.170 0.000 0.000 0.301 117 I C -1.881 174.042 176.117 -0.324 0.000 1.003 117 I CA -1.084 60.192 61.300 -0.040 0.000 1.127 117 I CB 1.020 39.093 38.000 0.123 0.000 1.304 117 I HN 0.548 nan 8.210 nan 0.000 0.446 118 F N 7.296 127.274 119.950 0.047 0.000 2.536 118 F HA 0.528 5.055 4.527 0.000 0.000 0.322 118 F C -2.239 173.462 175.800 -0.165 0.000 1.144 118 F CA -2.112 55.841 58.000 -0.079 0.000 0.924 118 F CB 1.443 40.368 39.000 -0.125 0.000 1.181 118 F HN 0.248 nan 8.300 nan 0.000 0.438 119 P HA 0.265 nan 4.420 nan 0.000 0.277 119 P C -2.734 174.362 177.300 -0.341 0.000 1.271 119 P CA -1.725 60.961 63.100 -0.691 0.000 0.795 119 P CB 0.215 31.043 31.700 -1.454 0.000 1.101 120 P HA 0.006 nan 4.420 nan 0.000 0.265 120 P C 0.287 177.463 177.300 -0.207 0.000 1.193 120 P CA 0.434 63.331 63.100 -0.338 0.000 0.765 120 P CB 0.049 31.429 31.700 -0.532 0.000 0.823 121 S N 1.107 116.721 115.700 -0.145 0.000 2.585 121 S HA 0.079 4.549 4.470 0.000 0.000 0.273 121 S C 1.537 176.090 174.600 -0.078 0.000 1.339 121 S CA 0.200 58.345 58.200 -0.091 0.000 1.028 121 S CB 0.467 63.624 63.200 -0.071 0.000 0.906 121 S HN 0.495 nan 8.310 nan 0.000 0.528 122 S N 1.540 117.209 115.700 -0.051 0.000 2.370 122 S HA -0.212 4.258 4.470 0.000 0.000 0.226 122 S C 1.390 175.970 174.600 -0.033 0.000 1.033 122 S CA 1.392 59.572 58.200 -0.034 0.000 1.011 122 S CB -0.913 62.275 63.200 -0.021 0.000 0.852 122 S HN 0.810 nan 8.310 nan 0.000 0.457 123 E N 1.421 121.599 120.200 -0.036 0.000 2.085 123 E HA -0.173 4.177 4.350 0.000 0.000 0.194 123 E C 2.261 178.835 176.600 -0.042 0.000 0.994 123 E CA 1.570 57.949 56.400 -0.034 0.000 0.801 123 E CB -0.377 29.303 29.700 -0.034 0.000 0.743 123 E HN 0.798 nan 8.360 nan 0.000 0.453 124 Q N -0.203 119.561 119.800 -0.059 0.000 2.123 124 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 124 Q C 1.742 177.704 176.000 -0.062 0.000 0.966 124 Q CA 0.708 56.469 55.803 -0.070 0.000 0.845 124 Q CB 0.096 28.772 28.738 -0.103 0.000 0.907 124 Q HN 0.202 nan 8.270 nan 0.000 0.439 125 L N 0.725 121.913 121.223 -0.058 0.000 2.046 125 L HA -0.140 4.200 4.340 0.000 0.000 0.208 125 L C 2.712 179.574 176.870 -0.013 0.000 1.077 125 L CA 2.312 57.136 54.840 -0.028 0.000 0.747 125 L CB -1.806 40.250 42.059 -0.004 0.000 0.896 125 L HN 0.480 nan 8.230 nan 0.000 0.432 126 T N -4.913 109.631 114.554 -0.016 0.000 2.915 126 T HA -0.106 4.244 4.350 0.000 0.000 0.269 126 T C 2.057 176.749 174.700 -0.013 0.000 1.071 126 T CA 1.350 63.444 62.100 -0.011 0.000 1.132 126 T CB -0.290 68.572 68.868 -0.011 0.000 0.878 126 T HN 0.090 nan 8.240 nan 0.000 0.479 127 S N 0.368 116.055 115.700 -0.021 0.000 2.453 127 S HA 0.306 4.776 4.470 0.000 0.000 0.231 127 S C 1.731 176.320 174.600 -0.018 0.000 1.005 127 S CA 0.925 59.112 58.200 -0.022 0.000 0.949 127 S CB -0.633 62.548 63.200 -0.031 0.000 0.774 127 S HN 1.086 nan 8.310 nan 0.000 0.510 128 G N -0.071 108.720 108.800 -0.016 0.000 2.148 128 G HA2 -0.076 3.884 3.960 0.000 0.000 0.203 128 G HA3 -0.076 3.884 3.960 0.000 0.000 0.203 128 G C 0.125 175.016 174.900 -0.014 0.000 0.993 128 G CA -0.207 44.888 45.100 -0.008 0.000 0.661 128 G HN 0.842 nan 8.290 nan 0.000 0.518 129 G N -1.086 107.695 108.800 -0.032 0.000 2.714 129 G HA2 1.016 4.976 3.960 0.000 0.000 0.292 129 G HA3 1.016 4.976 3.960 0.000 0.000 0.292 129 G C -0.582 174.263 174.900 -0.092 0.000 1.308 129 G CA -0.041 45.028 45.100 -0.050 0.000 0.964 129 G HN 1.698 nan 8.290 nan 0.000 0.484 130 A N -0.347 122.392 122.820 -0.134 0.000 2.488 130 A HA 0.803 5.124 4.320 0.000 0.000 0.295 130 A C -0.688 176.725 177.584 -0.285 0.000 1.045 130 A CA -0.466 51.407 52.037 -0.275 0.000 0.703 130 A CB 1.606 20.409 19.000 -0.328 0.000 1.271 130 A HN 1.105 nan 8.150 nan 0.000 0.400 131 S N 0.460 115.956 115.700 -0.340 0.000 2.572 131 S HA 0.563 5.033 4.470 0.000 0.000 0.274 131 S C -0.918 173.500 174.600 -0.303 0.000 1.150 131 S CA -0.482 57.547 58.200 -0.285 0.000 0.944 131 S CB 1.757 64.836 63.200 -0.202 0.000 1.071 131 S HN 0.880 nan 8.310 nan 0.000 0.479 132 V N 3.405 123.135 119.914 -0.305 0.000 2.370 132 V HA 0.507 4.627 4.120 0.000 0.000 0.283 132 V C -0.192 175.842 176.094 -0.099 0.000 1.023 132 V CA -0.602 61.595 62.300 -0.171 0.000 0.857 132 V CB 1.360 33.086 31.823 -0.161 0.000 0.985 132 V HN 0.668 nan 8.190 nan 0.000 0.443 133 V N 4.097 124.041 119.914 0.050 0.000 2.547 133 V HA 0.484 4.604 4.120 0.000 0.000 0.299 133 V C -0.191 175.999 176.094 0.160 0.000 1.040 133 V CA -0.409 61.894 62.300 0.004 0.000 0.913 133 V CB 1.806 33.452 31.823 -0.296 0.000 0.992 133 V HN 1.013 nan 8.190 nan 0.000 0.449 134 c N 6.420 125.089 118.600 0.115 0.000 2.432 134 c HA 0.700 5.271 4.570 0.000 0.000 0.334 134 c C -0.945 173.160 174.090 0.025 0.000 1.155 134 c CA -0.731 55.653 56.329 0.092 0.000 1.335 134 c CB -0.248 42.309 42.510 0.077 0.000 1.964 134 c HN 0.650 nan 8.230 nan 0.000 0.444 135 F N 5.528 125.612 119.950 0.224 0.000 2.399 135 F HA 0.721 5.248 4.527 0.000 0.000 0.334 135 F C 0.012 175.881 175.800 0.115 0.000 1.097 135 F CA -1.087 57.010 58.000 0.161 0.000 1.076 135 F CB 1.373 40.488 39.000 0.192 0.000 1.162 135 F HN 0.295 nan 8.300 nan 0.000 0.495 136 L N 3.785 125.204 121.223 0.327 0.000 2.417 136 L HA 0.365 4.705 4.340 0.000 0.000 0.259 136 L C -0.627 176.475 176.870 0.386 0.000 1.023 136 L CA -0.173 54.791 54.840 0.208 0.000 0.901 136 L CB 0.741 42.809 42.059 0.016 0.000 1.227 136 L HN 0.534 nan 8.230 nan 0.000 0.454 137 N N 1.644 120.534 118.700 0.316 0.000 2.430 137 N HA 0.421 5.161 4.740 0.000 0.000 0.298 137 N C -0.467 175.206 175.510 0.273 0.000 1.130 137 N CA -0.991 52.227 53.050 0.279 0.000 0.894 137 N CB 0.797 39.361 38.487 0.128 0.000 1.209 137 N HN 0.437 nan 8.380 nan 0.000 0.503 138 N N 0.190 118.968 118.700 0.130 0.000 2.696 138 N HA -0.198 4.542 4.740 0.000 0.000 0.256 138 N C -1.570 174.020 175.510 0.133 0.000 1.031 138 N CA 0.732 53.813 53.050 0.052 0.000 0.730 138 N CB -1.359 37.160 38.487 0.054 0.000 0.894 138 N HN 0.405 nan 8.380 nan 0.000 0.544 139 F N -2.086 117.927 119.950 0.105 0.000 2.575 139 F HA 0.856 5.383 4.527 0.000 0.000 0.330 139 F C -0.314 175.674 175.800 0.314 0.000 1.056 139 F CA -1.506 56.544 58.000 0.083 0.000 0.964 139 F CB 1.354 40.233 39.000 -0.201 0.000 1.258 139 F HN 0.011 nan 8.300 nan 0.000 0.484 140 Y N 1.912 122.472 120.300 0.434 0.000 2.521 140 Y HA 0.520 5.070 4.550 0.000 0.000 0.332 140 Y C -3.024 173.182 175.900 0.511 0.000 1.121 140 Y CA -2.230 56.135 58.100 0.442 0.000 1.037 140 Y CB 2.469 41.069 38.460 0.234 0.000 1.330 140 Y HN 0.542 nan 8.280 nan 0.000 0.452 141 P HA 0.126 nan 4.420 nan 0.000 0.279 141 P C 0.036 177.237 177.300 -0.164 0.000 1.282 141 P CA -0.158 62.395 63.100 -0.911 0.000 0.788 141 P CB 1.276 32.491 31.700 -0.808 0.000 1.139 142 K N -0.143 119.991 120.400 -0.443 0.000 2.013 142 K HA -0.153 4.167 4.320 0.000 0.000 0.225 142 K C 0.250 176.840 176.600 -0.017 0.000 1.056 142 K CA 1.583 57.584 56.287 -0.477 0.000 0.971 142 K CB -1.427 30.709 32.500 -0.607 0.000 0.731 142 K HN 0.584 nan 8.250 nan 0.000 0.450 143 D N 1.217 121.555 120.400 -0.102 0.000 3.061 143 D HA -0.133 4.507 4.640 0.000 0.000 0.226 143 D C 0.277 176.628 176.300 0.084 0.000 1.168 143 D CA 0.855 54.824 54.000 -0.052 0.000 0.822 143 D CB -0.167 40.563 40.800 -0.117 0.000 1.152 143 D HN 0.218 nan 8.370 nan 0.000 0.555 144 I N 1.767 122.384 120.570 0.078 0.000 2.918 144 I HA 0.225 4.395 4.170 0.000 0.000 0.301 144 I C -1.572 174.580 176.117 0.058 0.000 1.312 144 I CA -0.774 60.566 61.300 0.066 0.000 1.007 144 I CB 2.478 40.432 38.000 -0.077 0.000 1.281 144 I HN 0.165 nan 8.210 nan 0.000 0.440 145 N N 5.352 124.065 118.700 0.022 0.000 2.310 145 N HA 0.505 5.245 4.740 0.000 0.000 0.292 145 N C -2.101 173.408 175.510 -0.001 0.000 1.049 145 N CA -0.264 52.809 53.050 0.039 0.000 0.849 145 N CB 2.617 41.114 38.487 0.016 0.000 1.532 145 N HN 0.327 nan 8.380 nan 0.000 0.479 146 V N 2.976 122.904 119.914 0.024 0.000 2.581 146 V HA 0.529 4.649 4.120 0.000 0.000 0.303 146 V C -0.136 175.926 176.094 -0.054 0.000 1.041 146 V CA -0.554 61.708 62.300 -0.062 0.000 0.907 146 V CB 1.880 33.663 31.823 -0.068 0.000 0.994 146 V HN 0.562 nan 8.190 nan 0.000 0.442 147 K N 2.611 122.917 120.400 -0.156 0.000 2.426 147 K HA 0.514 4.834 4.320 0.000 0.000 0.251 147 K C -1.900 174.574 176.600 -0.211 0.000 0.941 147 K CA -0.587 55.650 56.287 -0.085 0.000 0.808 147 K CB 2.661 35.126 32.500 -0.058 0.000 1.265 147 K HN 0.594 nan 8.250 nan 0.000 0.432 148 W N 2.260 123.551 121.300 -0.014 0.000 2.471 148 W HA 0.371 5.031 4.660 0.000 0.000 0.318 148 W C -0.391 176.093 176.519 -0.058 0.000 1.034 148 W CA -0.574 56.758 57.345 -0.022 0.000 1.224 148 W CB 1.487 30.949 29.460 0.004 0.000 1.335 148 W HN 0.123 nan 8.180 nan 0.000 0.452 149 K N 4.973 125.448 120.400 0.126 0.000 2.358 149 K HA 0.532 4.852 4.320 0.000 0.000 0.260 149 K C -0.709 175.833 176.600 -0.095 0.000 0.956 149 K CA -0.734 55.549 56.287 -0.006 0.000 0.834 149 K CB 1.795 34.260 32.500 -0.059 0.000 1.102 149 K HN 0.383 nan 8.250 nan 0.000 0.431 150 I N 3.153 123.598 120.570 -0.207 0.000 2.330 150 I HA 0.066 4.236 4.170 0.000 0.000 0.289 150 I C -0.265 175.596 176.117 -0.427 0.000 1.001 150 I CA -0.403 60.610 61.300 -0.478 0.000 1.193 150 I CB 1.173 38.846 38.000 -0.545 0.000 1.345 150 I HN 0.650 nan 8.210 nan 0.000 0.461 151 D N 5.623 125.791 120.400 -0.386 0.000 2.701 151 D HA -0.208 4.432 4.640 0.000 0.000 0.235 151 D C 1.185 177.385 176.300 -0.168 0.000 1.155 151 D CA 1.617 55.478 54.000 -0.232 0.000 0.649 151 D CB -0.768 39.918 40.800 -0.189 0.000 1.050 151 D HN 1.147 nan 8.370 nan 0.000 0.425 152 G N -1.552 107.156 108.800 -0.154 0.000 2.225 152 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 152 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 152 G C 0.386 175.227 174.900 -0.099 0.000 0.988 152 G CA 0.480 45.516 45.100 -0.106 0.000 0.625 152 G HN 0.589 nan 8.290 nan 0.000 0.527 153 S N 0.664 116.285 115.700 -0.132 0.000 2.499 153 S HA 0.509 4.979 4.470 0.000 0.000 0.279 153 S C 0.053 174.607 174.600 -0.076 0.000 1.219 153 S CA -0.460 57.677 58.200 -0.106 0.000 1.062 153 S CB 2.117 65.234 63.200 -0.139 0.000 0.978 153 S HN 0.495 nan 8.310 nan 0.000 0.489 154 E N 1.564 121.741 120.200 -0.037 0.000 2.360 154 E HA 0.191 4.541 4.350 0.000 0.000 0.269 154 E C -0.182 176.427 176.600 0.015 0.000 1.022 154 E CA -0.417 55.984 56.400 0.002 0.000 0.887 154 E CB 0.519 30.223 29.700 0.007 0.000 0.990 154 E HN 0.348 nan 8.360 nan 0.000 0.426 155 R N 3.186 123.725 120.500 0.064 0.000 2.360 155 R HA 0.123 4.463 4.340 0.000 0.000 0.318 155 R C -0.025 176.327 176.300 0.087 0.000 0.950 155 R CA -0.234 55.901 56.100 0.058 0.000 0.837 155 R CB 1.140 31.470 30.300 0.050 0.000 1.165 155 R HN 0.543 nan 8.270 nan 0.000 0.458 156 Q N 2.129 121.963 119.800 0.057 0.000 2.123 156 Q HA 0.268 4.608 4.340 0.000 0.000 0.193 156 Q C -0.283 175.747 176.000 0.051 0.000 0.981 156 Q CA 1.183 57.025 55.803 0.064 0.000 0.833 156 Q CB 0.044 28.810 28.738 0.047 0.000 0.914 156 Q HN 0.675 nan 8.270 nan 0.000 0.484 157 N N -0.243 118.475 118.700 0.030 0.000 2.305 157 N HA 0.261 5.001 4.740 0.000 0.000 0.232 157 N C 0.488 175.995 175.510 -0.004 0.000 1.274 157 N CA 1.482 54.542 53.050 0.017 0.000 0.870 157 N CB 0.091 38.585 38.487 0.013 0.000 1.105 157 N HN 0.512 nan 8.380 nan 0.000 0.436 158 G N -1.491 107.301 108.800 -0.014 0.000 2.153 158 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 158 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 158 G C -0.484 174.366 174.900 -0.083 0.000 0.994 158 G CA 0.368 45.440 45.100 -0.046 0.000 0.698 158 G HN 0.436 nan 8.290 nan 0.000 0.521 159 V N 1.425 121.314 119.914 -0.042 0.000 2.384 159 V HA 0.599 4.719 4.120 0.000 0.000 0.287 159 V C 0.543 176.636 176.094 -0.002 0.000 1.020 159 V CA -0.744 61.532 62.300 -0.040 0.000 0.850 159 V CB 1.614 33.476 31.823 0.066 0.000 0.987 159 V HN 0.316 nan 8.190 nan 0.000 0.436 160 L N 5.435 126.639 121.223 -0.031 0.000 2.265 160 L HA 0.593 4.933 4.340 0.000 0.000 0.289 160 L C -0.152 176.673 176.870 -0.075 0.000 1.033 160 L CA -0.401 54.417 54.840 -0.037 0.000 0.814 160 L CB 0.906 42.937 42.059 -0.047 0.000 1.203 160 L HN 0.553 nan 8.230 nan 0.000 0.423 161 N N 1.688 120.293 118.700 -0.159 0.000 2.417 161 N HA 0.511 5.251 4.740 0.000 0.000 0.300 161 N C -0.923 174.151 175.510 -0.726 0.000 1.102 161 N CA -0.355 52.419 53.050 -0.461 0.000 0.886 161 N CB 2.335 40.486 38.487 -0.559 0.000 1.203 161 N HN 0.489 nan 8.380 nan 0.000 0.496 162 S N 0.797 115.962 115.700 -0.892 0.000 2.546 162 S HA 0.630 5.100 4.470 0.000 0.000 0.272 162 S C -1.903 172.351 174.600 -0.577 0.000 1.140 162 S CA -0.740 57.123 58.200 -0.561 0.000 0.920 162 S CB 0.727 63.820 63.200 -0.178 0.000 1.083 162 S HN 0.423 nan 8.310 nan 0.000 0.476 163 W N 3.245 124.619 121.300 0.123 0.000 2.785 163 W HA 0.362 5.022 4.660 0.000 0.000 0.333 163 W C 0.323 176.914 176.519 0.120 0.000 1.062 163 W CA -0.800 56.630 57.345 0.141 0.000 1.233 163 W CB 1.546 31.081 29.460 0.126 0.000 1.413 163 W HN 0.772 nan 8.180 nan 0.000 0.489 164 T N -1.398 113.347 114.554 0.318 0.000 2.847 164 T HA 0.248 4.598 4.350 0.000 0.000 0.279 164 T C -0.149 174.710 174.700 0.266 0.000 0.984 164 T CA -0.428 61.798 62.100 0.209 0.000 0.988 164 T CB 2.173 71.107 68.868 0.111 0.000 1.040 164 T HN 0.223 nan 8.240 nan 0.000 0.528 165 D N -0.248 120.255 120.400 0.173 0.000 2.388 165 D HA 0.161 4.801 4.640 0.000 0.000 0.254 165 D C 0.086 176.390 176.300 0.005 0.000 1.111 165 D CA -0.454 53.656 54.000 0.183 0.000 0.993 165 D CB 1.306 42.172 40.800 0.111 0.000 1.118 165 D HN 0.655 nan 8.370 nan 0.000 0.502 166 Q N 1.036 120.749 119.800 -0.146 0.000 2.308 166 Q HA -0.103 4.238 4.340 0.000 0.000 0.313 166 Q C -0.766 175.086 176.000 -0.246 0.000 1.075 166 Q CA 0.561 56.079 55.803 -0.474 0.000 0.995 166 Q CB 0.335 28.857 28.738 -0.360 0.000 1.107 166 Q HN 0.277 nan 8.270 nan 0.000 0.380 167 D N 0.992 121.234 120.400 -0.264 0.000 2.389 167 D HA -0.009 4.631 4.640 0.000 0.000 0.247 167 D C 0.786 177.015 176.300 -0.119 0.000 1.128 167 D CA 0.419 54.328 54.000 -0.153 0.000 0.884 167 D CB 0.872 41.587 40.800 -0.142 0.000 1.194 167 D HN 0.558 nan 8.370 nan 0.000 0.441 168 S N 2.659 118.312 115.700 -0.077 0.000 2.515 168 S HA -0.088 4.383 4.470 0.000 0.000 0.231 168 S C 1.599 176.171 174.600 -0.047 0.000 0.987 168 S CA 0.411 58.579 58.200 -0.054 0.000 0.936 168 S CB 0.053 63.233 63.200 -0.034 0.000 0.766 168 S HN 0.353 nan 8.310 nan 0.000 0.528 169 K N 1.915 122.283 120.400 -0.054 0.000 2.202 169 K HA 0.086 4.406 4.320 0.000 0.000 0.201 169 K C 0.860 177.429 176.600 -0.051 0.000 1.051 169 K CA 1.398 57.659 56.287 -0.043 0.000 0.977 169 K CB 0.131 32.609 32.500 -0.037 0.000 0.792 169 K HN 0.637 nan 8.250 nan 0.000 0.469 170 D N -2.879 117.478 120.400 -0.073 0.000 2.516 170 D HA 0.146 4.786 4.640 0.000 0.000 0.241 170 D C -0.478 175.748 176.300 -0.123 0.000 1.246 170 D CA 0.021 53.973 54.000 -0.080 0.000 0.808 170 D CB 0.263 41.027 40.800 -0.060 0.000 1.147 170 D HN -0.093 nan 8.370 nan 0.000 0.527 171 S N -0.557 115.051 115.700 -0.153 0.000 3.561 171 S HA -0.174 4.296 4.470 0.000 0.000 0.318 171 S C 0.587 175.014 174.600 -0.289 0.000 1.181 171 S CA 1.097 59.166 58.200 -0.219 0.000 0.916 171 S CB -2.558 60.519 63.200 -0.205 0.000 0.966 171 S HN 0.864 nan 8.310 nan 0.000 0.550 172 T N -1.410 112.991 114.554 -0.255 0.000 2.897 172 T HA 0.751 5.101 4.350 0.000 0.000 0.278 172 T C -0.275 174.137 174.700 -0.479 0.000 0.981 172 T CA -0.593 61.363 62.100 -0.241 0.000 0.973 172 T CB 0.928 69.731 68.868 -0.109 0.000 1.092 172 T HN 0.155 nan 8.240 nan 0.000 0.543 173 Y N -0.746 119.332 120.300 -0.369 0.000 2.549 173 Y HA 0.670 5.220 4.550 0.000 0.000 0.339 173 Y C 0.475 175.903 175.900 -0.787 0.000 1.053 173 Y CA -0.800 56.979 58.100 -0.535 0.000 1.105 173 Y CB 2.583 40.656 38.460 -0.645 0.000 1.258 173 Y HN 0.780 nan 8.280 nan 0.000 0.478 174 S N 2.309 117.932 115.700 -0.127 0.000 2.569 174 S HA 0.703 5.173 4.470 0.000 0.000 0.280 174 S C -1.335 173.500 174.600 0.391 0.000 1.111 174 S CA -0.893 57.400 58.200 0.155 0.000 0.887 174 S CB 1.986 65.237 63.200 0.086 0.000 1.095 174 S HN 0.654 nan 8.310 nan 0.000 0.476 175 M N 1.833 121.729 119.600 0.494 0.000 2.550 175 M HA 0.662 5.142 4.480 0.000 0.000 0.292 175 M C -1.503 174.913 176.300 0.193 0.000 1.221 175 M CA -0.333 55.136 55.300 0.280 0.000 0.873 175 M CB 2.126 34.931 32.600 0.340 0.000 1.727 175 M HN 0.607 nan 8.290 nan 0.000 0.459 176 S N 1.810 117.537 115.700 0.045 0.000 2.561 176 S HA 0.658 5.128 4.470 0.000 0.000 0.303 176 S C -1.559 173.048 174.600 0.011 0.000 1.110 176 S CA -0.460 57.847 58.200 0.179 0.000 1.034 176 S CB 1.675 65.016 63.200 0.234 0.000 1.010 176 S HN 0.712 nan 8.310 nan 0.000 0.482 177 S N 3.316 119.077 115.700 0.102 0.000 2.659 177 S HA 0.620 5.090 4.470 0.000 0.000 0.312 177 S C -1.022 173.729 174.600 0.251 0.000 1.114 177 S CA -0.373 57.931 58.200 0.174 0.000 1.063 177 S CB 1.079 64.454 63.200 0.292 0.000 0.996 177 S HN 0.712 nan 8.310 nan 0.000 0.478 178 T N 5.733 120.335 114.554 0.081 0.000 2.821 178 T HA 0.337 4.687 4.350 0.000 0.000 0.307 178 T C -0.394 174.150 174.700 -0.259 0.000 1.034 178 T CA -0.388 61.671 62.100 -0.068 0.000 0.953 178 T CB 0.571 69.386 68.868 -0.088 0.000 0.968 178 T HN 0.640 nan 8.240 nan 0.000 0.462 179 L N 4.783 125.623 121.223 -0.637 0.000 2.315 179 L HA 0.394 4.734 4.340 0.000 0.000 0.283 179 L C -0.305 176.297 176.870 -0.446 0.000 1.089 179 L CA -0.064 54.276 54.840 -0.834 0.000 0.833 179 L CB 0.450 41.537 42.059 -1.620 0.000 1.170 179 L HN 0.588 nan 8.230 nan 0.000 0.442 180 T N 6.214 120.601 114.554 -0.277 0.000 2.794 180 T HA 0.629 4.979 4.350 0.000 0.000 0.280 180 T C 0.028 174.659 174.700 -0.114 0.000 0.987 180 T CA -0.448 61.544 62.100 -0.179 0.000 0.993 180 T CB 1.818 70.611 68.868 -0.125 0.000 0.939 180 T HN 0.462 nan 8.240 nan 0.000 0.449 181 L N 1.385 122.560 121.223 -0.080 0.000 2.223 181 L HA 0.720 5.060 4.340 0.000 0.000 0.243 181 L C 0.295 177.169 176.870 0.006 0.000 1.105 181 L CA -1.386 53.454 54.840 0.001 0.000 0.943 181 L CB 1.973 44.089 42.059 0.094 0.000 1.542 181 L HN 0.684 nan 8.230 nan 0.000 0.437 182 T N -3.462 111.124 114.554 0.053 0.000 2.867 182 T HA 0.260 4.610 4.350 0.000 0.000 0.282 182 T C 0.578 175.336 174.700 0.096 0.000 1.000 182 T CA -0.759 61.369 62.100 0.046 0.000 1.042 182 T CB 2.052 70.946 68.868 0.043 0.000 0.973 182 T HN 0.633 nan 8.240 nan 0.000 0.465 183 K N 1.710 122.156 120.400 0.076 0.000 2.089 183 K HA -0.262 4.058 4.320 0.000 0.000 0.210 183 K C 2.257 178.945 176.600 0.148 0.000 1.048 183 K CA 2.507 58.874 56.287 0.133 0.000 0.926 183 K CB -1.035 31.511 32.500 0.076 0.000 0.714 183 K HN 0.886 nan 8.250 nan 0.000 0.448 184 D N 0.633 121.082 120.400 0.082 0.000 2.092 184 D HA -0.216 4.424 4.640 0.000 0.000 0.193 184 D C 1.869 178.196 176.300 0.044 0.000 0.994 184 D CA 1.534 55.562 54.000 0.047 0.000 0.828 184 D CB -0.493 40.323 40.800 0.026 0.000 0.963 184 D HN 0.430 nan 8.370 nan 0.000 0.450 185 E N -1.375 118.872 120.200 0.079 0.000 2.106 185 E HA -0.130 4.220 4.350 0.000 0.000 0.192 185 E C 2.038 178.746 176.600 0.180 0.000 0.984 185 E CA 0.905 57.363 56.400 0.097 0.000 0.806 185 E CB -0.262 29.522 29.700 0.140 0.000 0.750 185 E HN 0.719 nan 8.360 nan 0.000 0.458 186 Y N 1.806 122.177 120.300 0.118 0.000 2.274 186 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 186 Y C 1.374 177.380 175.900 0.177 0.000 1.145 186 Y CA 1.621 59.827 58.100 0.175 0.000 1.203 186 Y CB 0.052 38.535 38.460 0.039 0.000 0.984 186 Y HN 0.001 nan 8.280 nan 0.000 0.533 187 E N -0.296 119.817 120.200 -0.144 0.000 2.465 187 E HA 0.050 4.400 4.350 0.000 0.000 0.191 187 E C 1.530 178.025 176.600 -0.175 0.000 1.053 187 E CA -0.083 56.175 56.400 -0.236 0.000 0.869 187 E CB 0.135 29.778 29.700 -0.095 0.000 0.977 187 E HN 0.514 nan 8.360 nan 0.000 0.483 188 R N 0.052 120.420 120.500 -0.220 0.000 2.312 188 R HA 0.118 4.458 4.340 0.000 0.000 0.205 188 R C 0.440 176.442 176.300 -0.497 0.000 0.904 188 R CA 0.316 56.202 56.100 -0.357 0.000 1.052 188 R CB 0.443 30.456 30.300 -0.480 0.000 1.014 188 R HN 0.121 nan 8.270 nan 0.000 0.503 189 H N -1.244 117.810 119.070 -0.026 0.000 2.771 189 H HA 0.210 4.766 4.556 0.000 0.000 0.367 189 H C 0.171 175.502 175.328 0.005 0.000 1.172 189 H CA -0.681 55.339 56.048 -0.047 0.000 1.186 189 H CB 1.794 31.485 29.762 -0.118 0.000 1.790 189 H HN -0.093 nan 8.280 nan 0.000 0.556 190 N N 0.022 118.784 118.700 0.102 0.000 2.419 190 N HA -0.073 4.667 4.740 0.000 0.000 0.216 190 N C -0.305 175.273 175.510 0.113 0.000 1.118 190 N CA 0.237 53.360 53.050 0.122 0.000 0.850 190 N CB 0.947 39.471 38.487 0.061 0.000 1.292 190 N HN 0.314 nan 8.380 nan 0.000 0.467 191 S N 0.503 116.153 115.700 -0.084 0.000 2.422 191 S HA 0.442 4.912 4.470 0.000 0.000 0.308 191 S C -1.603 172.766 174.600 -0.384 0.000 1.097 191 S CA -0.450 57.665 58.200 -0.143 0.000 1.099 191 S CB -0.083 63.045 63.200 -0.119 0.000 0.976 191 S HN 0.179 nan 8.310 nan 0.000 0.471 192 Y N 2.901 122.946 120.300 -0.426 0.000 2.328 192 Y HA 0.443 4.993 4.550 0.000 0.000 0.337 192 Y C 0.731 176.448 175.900 -0.305 0.000 0.966 192 Y CA -0.562 57.291 58.100 -0.412 0.000 1.136 192 Y CB 2.036 40.034 38.460 -0.770 0.000 1.170 192 Y HN 0.461 nan 8.280 nan 0.000 0.470 193 T N 2.454 116.994 114.554 -0.023 0.000 2.887 193 T HA 0.354 4.704 4.350 0.000 0.000 0.288 193 T C -1.312 173.256 174.700 -0.220 0.000 1.021 193 T CA -0.589 61.457 62.100 -0.089 0.000 1.000 193 T CB 1.385 70.186 68.868 -0.111 0.000 1.034 193 T HN 0.704 nan 8.240 nan 0.000 0.467 194 c N 3.701 122.062 118.600 -0.397 0.000 2.321 194 c HA 0.580 5.150 4.570 0.000 0.000 0.323 194 c C -0.036 173.790 174.090 -0.440 0.000 1.191 194 c CA -0.571 55.296 56.329 -0.770 0.000 1.455 194 c CB -0.967 41.045 42.510 -0.829 0.000 2.083 194 c HN 0.996 nan 8.230 nan 0.000 0.442 195 E N 4.276 124.241 120.200 -0.392 0.000 2.151 195 E HA 0.692 5.042 4.350 0.000 0.000 0.275 195 E C -0.771 175.705 176.600 -0.207 0.000 0.936 195 E CA -0.242 56.018 56.400 -0.233 0.000 0.777 195 E CB 1.542 31.145 29.700 -0.163 0.000 1.108 195 E HN 0.866 nan 8.360 nan 0.000 0.401 196 A N 3.247 125.971 122.820 -0.161 0.000 2.371 196 A HA 0.547 4.867 4.320 0.000 0.000 0.311 196 A C -0.530 177.002 177.584 -0.086 0.000 1.068 196 A CA -0.710 51.245 52.037 -0.136 0.000 0.744 196 A CB 1.608 20.501 19.000 -0.178 0.000 1.239 196 A HN 0.633 nan 8.150 nan 0.000 0.435 197 T N -0.094 114.428 114.554 -0.054 0.000 2.779 197 T HA 0.695 5.045 4.350 0.000 0.000 0.280 197 T C -0.645 174.077 174.700 0.036 0.000 0.987 197 T CA -0.440 61.650 62.100 -0.015 0.000 0.966 197 T CB 0.913 69.768 68.868 -0.021 0.000 0.933 197 T HN 0.782 nan 8.240 nan 0.000 0.442 198 H N 2.289 121.311 119.070 -0.079 0.000 2.996 198 H HA 0.284 4.840 4.556 0.000 0.000 0.368 198 H C 0.830 176.141 175.328 -0.027 0.000 1.185 198 H CA -0.766 55.242 56.048 -0.068 0.000 1.160 198 H CB 2.365 32.066 29.762 -0.101 0.000 1.820 198 H HN 0.852 nan 8.280 nan 0.000 0.547 199 K N 0.735 120.918 120.400 -0.362 0.000 2.362 199 K HA -0.114 4.206 4.320 0.000 0.000 0.202 199 K C 0.997 177.569 176.600 -0.047 0.000 1.045 199 K CA 2.031 58.203 56.287 -0.191 0.000 0.936 199 K CB -0.208 32.154 32.500 -0.230 0.000 0.747 199 K HN 0.474 nan 8.250 nan 0.000 0.467 200 T N -2.325 112.280 114.554 0.084 0.000 3.160 200 T HA 0.025 4.375 4.350 0.000 0.000 0.257 200 T C 0.625 175.389 174.700 0.106 0.000 1.147 200 T CA 0.015 62.212 62.100 0.162 0.000 1.064 200 T CB 0.160 69.207 68.868 0.299 0.000 0.949 200 T HN 0.149 nan 8.240 nan 0.000 0.526 201 S N -0.886 114.861 115.700 0.078 0.000 2.548 201 S HA 0.439 4.909 4.470 0.000 0.000 0.276 201 S C 0.870 175.481 174.600 0.019 0.000 1.129 201 S CA -0.609 57.618 58.200 0.044 0.000 0.931 201 S CB 1.784 65.008 63.200 0.041 0.000 1.068 201 S HN 0.156 nan 8.310 nan 0.000 0.480 202 T N 2.546 117.106 114.554 0.011 0.000 2.821 202 T HA 0.031 4.381 4.350 0.000 0.000 0.267 202 T C 0.827 175.524 174.700 -0.005 0.000 1.046 202 T CA 1.482 63.583 62.100 0.001 0.000 1.139 202 T CB -0.179 68.690 68.868 0.001 0.000 0.871 202 T HN 0.782 nan 8.240 nan 0.000 0.454 203 S N 0.369 116.066 115.700 -0.005 0.000 2.677 203 S HA 0.621 5.091 4.470 0.000 0.000 0.304 203 S C -3.196 171.394 174.600 -0.017 0.000 1.108 203 S CA -1.950 56.242 58.200 -0.013 0.000 0.944 203 S CB 1.488 64.680 63.200 -0.014 0.000 1.127 203 S HN -0.142 nan 8.310 nan 0.000 0.511 204 P HA 0.199 nan 4.420 nan 0.000 0.262 204 P C -0.995 176.277 177.300 -0.046 0.000 1.182 204 P CA 0.062 63.137 63.100 -0.042 0.000 0.761 204 P CB -0.076 31.591 31.700 -0.054 0.000 0.795 205 I N 4.473 125.011 120.570 -0.053 0.000 2.379 205 I HA 0.156 4.326 4.170 0.000 0.000 0.290 205 I C 0.498 176.567 176.117 -0.081 0.000 1.063 205 I CA 0.051 61.319 61.300 -0.055 0.000 1.351 205 I CB 0.399 38.363 38.000 -0.060 0.000 1.410 205 I HN 0.110 nan 8.210 nan 0.000 0.505 206 V N 3.747 123.618 119.914 -0.072 0.000 2.914 206 V HA 0.767 4.887 4.120 0.000 0.000 0.314 206 V C -0.580 175.468 176.094 -0.076 0.000 1.084 206 V CA -0.796 61.448 62.300 -0.093 0.000 0.963 206 V CB 2.291 34.060 31.823 -0.090 0.000 1.025 206 V HN 0.522 nan 8.190 nan 0.000 0.432 207 K N 2.191 122.534 120.400 -0.094 0.000 2.468 207 K HA 0.790 5.110 4.320 0.000 0.000 0.252 207 K C -0.888 175.680 176.600 -0.053 0.000 0.932 207 K CA -0.128 56.123 56.287 -0.060 0.000 0.794 207 K CB 2.253 34.720 32.500 -0.054 0.000 1.241 207 K HN 1.272 nan 8.250 nan 0.000 0.428 208 S N 1.118 116.815 115.700 -0.006 0.000 2.596 208 S HA 0.800 5.270 4.470 0.000 0.000 0.270 208 S C -0.908 173.757 174.600 0.109 0.000 1.155 208 S CA -0.930 57.270 58.200 0.001 0.000 0.827 208 S CB 1.292 64.457 63.200 -0.057 0.000 1.130 208 S HN 0.433 nan 8.310 nan 0.000 0.467 209 F N -0.411 119.606 119.950 0.111 0.000 2.603 209 F HA 0.709 5.236 4.527 0.000 0.000 0.317 209 F C -0.795 175.093 175.800 0.147 0.000 1.066 209 F CA -1.116 56.943 58.000 0.099 0.000 0.941 209 F CB 1.438 40.489 39.000 0.085 0.000 1.291 209 F HN 0.650 nan 8.300 nan 0.000 0.472 210 N N 2.304 121.262 118.700 0.429 0.000 2.479 210 N HA 0.214 4.954 4.740 0.000 0.000 0.261 210 N C -1.030 174.714 175.510 0.390 0.000 0.979 210 N CA -0.571 52.658 53.050 0.299 0.000 0.930 210 N CB 1.431 40.012 38.487 0.156 0.000 1.172 210 N HN 0.812 nan 8.380 nan 0.000 0.499 211 R N 2.842 123.614 120.500 0.454 0.000 2.486 211 R HA -0.028 4.312 4.340 0.000 0.000 0.303 211 R C -0.595 175.802 176.300 0.161 0.000 0.958 211 R CA 0.880 57.176 56.100 0.326 0.000 1.077 211 R CB 0.080 30.515 30.300 0.224 0.000 0.921 211 R HN 0.620 nan 8.270 nan 0.000 0.406 212 N N 1.672 120.440 118.700 0.114 0.000 2.577 212 N HA 0.281 5.021 4.740 0.000 0.000 0.285 212 N C -1.525 174.011 175.510 0.043 0.000 1.309 212 N CA -0.989 52.102 53.050 0.068 0.000 0.798 212 N CB 1.575 40.100 38.487 0.062 0.000 1.463 212 N HN 0.444 nan 8.380 nan 0.000 0.518 213 E N 1.238 121.456 120.200 0.030 0.000 2.165 213 E HA 0.444 4.794 4.350 0.000 0.000 0.266 213 E C -0.834 175.776 176.600 0.016 0.000 0.889 213 E CA -0.423 55.990 56.400 0.021 0.000 0.756 213 E CB 1.506 31.215 29.700 0.016 0.000 1.131 213 E HN 0.716 nan 8.360 nan 0.000 0.411 214 C N 0.000 119.308 119.300 0.013 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.024 59.018 0.009 0.000 1.963 214 C CB 0.000 27.745 27.740 0.009 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568