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 2h9n_1_C DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.263 176.094 0.281 0.000 1.182 31 V CA 0.000 62.437 62.300 0.229 0.000 1.235 31 V CB 0.000 31.989 31.823 0.277 0.000 1.184 32 K N 4.573 125.053 120.400 0.133 0.000 2.371 32 K HA 0.783 5.101 4.320 -0.004 0.000 0.251 32 K C -2.791 173.749 176.600 -0.100 0.000 0.934 32 K CA -1.478 54.771 56.287 -0.064 0.000 0.798 32 K CB 2.938 35.380 32.500 -0.095 0.000 1.204 32 K HN 0.734 nan 8.250 nan 0.000 0.427 33 P HA 0.111 nan 4.420 nan 0.000 0.277 33 P C -0.852 176.339 177.300 -0.180 0.000 1.271 33 P CA -0.417 62.561 63.100 -0.203 0.000 0.795 33 P CB 0.475 31.993 31.700 -0.303 0.000 1.101 34 N N -0.448 118.132 118.700 -0.200 0.000 2.644 34 N HA 0.063 4.800 4.740 -0.004 0.000 0.313 34 N C -0.934 174.501 175.510 -0.124 0.000 1.863 34 N CA -0.531 52.438 53.050 -0.136 0.000 0.918 34 N CB -0.824 37.605 38.487 -0.097 0.000 1.320 34 N HN 0.222 nan 8.380 nan 0.000 0.490 35 Y N 1.507 121.766 120.300 -0.068 0.000 2.729 35 Y HA 0.242 4.790 4.550 -0.004 0.000 0.331 35 Y C 1.064 177.025 175.900 0.103 0.000 1.208 35 Y CA 0.279 58.389 58.100 0.018 0.000 1.521 35 Y CB 0.455 38.880 38.460 -0.058 0.000 1.233 35 Y HN 0.419 nan 8.280 nan 0.000 0.539 36 A N 3.942 126.936 122.820 0.290 0.000 2.413 36 A HA 0.635 4.952 4.320 -0.004 0.000 0.307 36 A C -1.428 176.307 177.584 0.252 0.000 1.087 36 A CA -0.940 51.251 52.037 0.256 0.000 0.750 36 A CB 1.130 20.177 19.000 0.079 0.000 1.296 36 A HN 0.655 nan 8.150 nan 0.000 0.423 37 L N 1.090 122.359 121.223 0.076 0.000 2.410 37 L HA 0.343 4.680 4.340 -0.004 0.000 0.273 37 L C 0.807 177.481 176.870 -0.325 0.000 1.152 37 L CA 0.701 55.316 54.840 -0.375 0.000 0.855 37 L CB 0.358 42.063 42.059 -0.591 0.000 1.129 37 L HN 0.752 nan 8.230 nan 0.000 0.463 38 K N 4.132 124.294 120.400 -0.398 0.000 2.403 38 K HA 0.304 4.621 4.320 -0.004 0.000 0.199 38 K C -0.649 175.354 176.600 -0.995 0.000 1.199 38 K CA 0.603 56.544 56.287 -0.577 0.000 0.924 38 K CB 0.577 32.861 32.500 -0.360 0.000 1.137 38 K HN 0.426 nan 8.250 nan 0.000 0.510 39 F N 0.241 120.061 119.950 -0.217 0.000 2.608 39 F HA 0.319 4.844 4.527 -0.005 0.000 0.309 39 F C -0.313 175.317 175.800 -0.283 0.000 1.103 39 F CA -0.780 57.108 58.000 -0.187 0.000 0.954 39 F CB 2.175 41.114 39.000 -0.101 0.000 1.267 39 F HN -0.389 nan 8.300 nan 0.000 0.444 40 T N 3.715 118.238 114.554 -0.051 0.000 2.807 40 T HA 0.652 4.999 4.350 -0.004 0.000 0.279 40 T C -1.121 173.517 174.700 -0.102 0.000 0.993 40 T CA -0.459 61.558 62.100 -0.139 0.000 0.970 40 T CB 1.064 69.841 68.868 -0.152 0.000 0.950 40 T HN 0.200 nan 8.240 nan 0.000 0.441 41 L N 3.394 124.485 121.223 -0.220 0.000 2.324 41 L HA 0.659 4.996 4.340 -0.004 0.000 0.274 41 L C 0.282 176.960 176.870 -0.321 0.000 1.012 41 L CA -0.602 53.999 54.840 -0.399 0.000 0.859 41 L CB 0.650 42.133 42.059 -0.960 0.000 1.224 41 L HN 0.779 nan 8.230 nan 0.000 0.429 42 A N 1.292 124.072 122.820 -0.066 0.000 2.303 42 A HA 0.865 5.182 4.320 -0.004 0.000 0.317 42 A C 0.882 178.573 177.584 0.179 0.000 1.149 42 A CA 0.502 52.560 52.037 0.035 0.000 0.822 42 A CB 1.136 20.152 19.000 0.028 0.000 1.131 42 A HN 0.871 nan 8.150 nan 0.000 0.493 43 G N 0.070 108.959 108.800 0.149 0.000 3.845 43 G HA2 0.024 3.981 3.960 -0.004 0.000 0.198 43 G HA3 0.024 3.981 3.960 -0.004 0.000 0.198 43 G C 0.173 175.073 174.900 0.000 0.000 0.890 43 G CA -0.359 44.786 45.100 0.075 0.000 0.885 43 G HN 0.741 nan 8.290 nan 0.000 0.407 44 H N 1.520 120.682 119.070 0.153 0.000 2.790 44 H HA 0.319 4.872 4.556 -0.004 0.000 0.358 44 H C 1.598 176.947 175.328 0.036 0.000 1.103 44 H CA 1.372 57.472 56.048 0.086 0.000 1.426 44 H CB 1.660 31.474 29.762 0.086 0.000 1.424 44 H HN 0.305 nan 8.280 nan 0.000 0.599 45 T N -0.542 114.109 114.554 0.161 0.000 3.069 45 T HA 0.250 4.597 4.350 -0.004 0.000 0.252 45 T C 0.553 175.287 174.700 0.057 0.000 1.053 45 T CA -0.018 62.128 62.100 0.077 0.000 0.964 45 T CB 0.738 69.631 68.868 0.042 0.000 1.005 45 T HN 0.366 nan 8.240 nan 0.000 0.532 46 K N 0.163 120.599 120.400 0.060 0.000 2.318 46 K HA 0.756 5.073 4.320 -0.004 0.000 0.265 46 K C -0.741 175.848 176.600 -0.018 0.000 1.055 46 K CA -1.047 55.247 56.287 0.012 0.000 0.896 46 K CB 1.545 34.041 32.500 -0.007 0.000 1.479 46 K HN 0.104 nan 8.250 nan 0.000 0.449 47 A N 1.040 123.832 122.820 -0.046 0.000 2.598 47 A HA 0.092 4.410 4.320 -0.004 0.000 0.239 47 A C 0.081 177.582 177.584 -0.138 0.000 1.032 47 A CA 0.022 52.009 52.037 -0.082 0.000 0.760 47 A CB -0.413 18.536 19.000 -0.085 0.000 0.946 47 A HN 0.340 nan 8.150 nan 0.000 0.512 48 V N 3.346 123.164 119.914 -0.160 0.000 2.686 48 V HA 0.279 4.397 4.120 -0.004 0.000 0.295 48 V C 1.417 177.409 176.094 -0.171 0.000 1.055 48 V CA 0.787 62.945 62.300 -0.236 0.000 1.050 48 V CB 1.244 32.965 31.823 -0.169 0.000 0.984 48 V HN 1.247 nan 8.190 nan 0.000 0.482 49 S N 1.312 116.914 115.700 -0.163 0.000 2.665 49 S HA 0.230 4.698 4.470 -0.004 0.000 0.240 49 S C 0.659 175.261 174.600 0.004 0.000 1.081 49 S CA 0.289 58.443 58.200 -0.076 0.000 0.887 49 S CB 0.567 63.712 63.200 -0.092 0.000 0.805 49 S HN 0.657 nan 8.310 nan 0.000 0.486 50 S N -0.187 115.466 115.700 -0.079 0.000 2.546 50 S HA 0.753 5.220 4.470 -0.004 0.000 0.274 50 S C -1.858 172.618 174.600 -0.206 0.000 1.121 50 S CA -0.468 57.622 58.200 -0.183 0.000 0.887 50 S CB 2.054 65.182 63.200 -0.120 0.000 1.094 50 S HN 0.294 nan 8.310 nan 0.000 0.474 51 V N 5.098 124.825 119.914 -0.311 0.000 2.569 51 V HA 0.639 4.757 4.120 -0.004 0.000 0.301 51 V C -1.380 174.585 176.094 -0.214 0.000 1.044 51 V CA -0.661 61.517 62.300 -0.204 0.000 0.874 51 V CB 2.047 33.758 31.823 -0.188 0.000 1.002 51 V HN 0.799 nan 8.190 nan 0.000 0.424 52 K N 4.746 125.114 120.400 -0.053 0.000 2.482 52 K HA 0.550 4.867 4.320 -0.004 0.000 0.251 52 K C -1.140 175.607 176.600 0.245 0.000 0.936 52 K CA -0.481 55.880 56.287 0.124 0.000 0.791 52 K CB 2.405 35.083 32.500 0.296 0.000 1.213 52 K HN 0.388 nan 8.250 nan 0.000 0.428 53 F N 1.468 121.519 119.950 0.168 0.000 2.429 53 F HA 0.090 4.615 4.527 -0.004 0.000 0.348 53 F C 1.478 177.030 175.800 -0.413 0.000 1.109 53 F CA 0.093 58.071 58.000 -0.035 0.000 1.232 53 F CB 0.807 39.714 39.000 -0.154 0.000 1.157 53 F HN 0.423 nan 8.300 nan 0.000 0.564 54 S N 3.097 118.370 115.700 -0.712 0.000 2.562 54 S HA 0.140 4.607 4.470 -0.004 0.000 0.281 54 S C -1.984 172.277 174.600 -0.564 0.000 1.333 54 S CA -1.052 56.304 58.200 -1.407 0.000 1.052 54 S CB 0.946 63.215 63.200 -1.551 0.000 0.884 54 S HN 0.392 nan 8.310 nan 0.000 0.506 55 P HA -0.128 nan 4.420 nan 0.000 0.219 55 P C 0.969 178.163 177.300 -0.177 0.000 1.146 55 P CA 1.202 64.196 63.100 -0.177 0.000 0.808 55 P CB -0.249 31.407 31.700 -0.072 0.000 0.779 56 N N -0.784 117.799 118.700 -0.195 0.000 2.521 56 N HA 0.002 4.739 4.740 -0.004 0.000 0.188 56 N C 1.338 176.758 175.510 -0.149 0.000 1.146 56 N CA 1.060 54.028 53.050 -0.136 0.000 0.893 56 N CB -1.370 37.062 38.487 -0.091 0.000 0.975 56 N HN 0.183 nan 8.380 nan 0.000 0.451 57 G N -0.077 108.563 108.800 -0.267 0.000 2.168 57 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.263 57 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.263 57 G C 0.743 175.515 174.900 -0.213 0.000 0.977 57 G CA 0.613 45.524 45.100 -0.315 0.000 0.659 57 G HN 0.518 nan 8.290 nan 0.000 0.533 58 E N -1.584 118.407 120.200 -0.349 0.000 2.170 58 E HA 0.125 4.472 4.350 -0.004 0.000 0.191 58 E C 0.685 176.748 176.600 -0.896 0.000 0.981 58 E CA 0.639 56.639 56.400 -0.665 0.000 0.830 58 E CB 0.209 29.373 29.700 -0.893 0.000 0.775 58 E HN 0.718 nan 8.360 nan 0.000 0.470 59 W N 0.215 121.451 121.300 -0.107 0.000 2.962 59 W HA 0.491 5.149 4.660 -0.004 0.000 0.341 59 W C -0.998 175.589 176.519 0.114 0.000 1.155 59 W CA -1.080 56.272 57.345 0.011 0.000 1.165 59 W CB 1.065 30.562 29.460 0.061 0.000 1.435 59 W HN -0.177 nan 8.180 nan 0.000 0.546 60 L N 2.617 124.138 121.223 0.497 0.000 2.313 60 L HA 0.837 5.174 4.340 -0.004 0.000 0.283 60 L C -0.349 176.834 176.870 0.522 0.000 1.013 60 L CA -0.549 54.481 54.840 0.317 0.000 0.816 60 L CB 1.085 43.154 42.059 0.016 0.000 1.236 60 L HN 0.502 nan 8.230 nan 0.000 0.419 61 A N 3.361 126.493 122.820 0.520 0.000 2.292 61 A HA 0.767 5.084 4.320 -0.004 0.000 0.319 61 A C -0.416 177.277 177.584 0.182 0.000 1.206 61 A CA -0.152 52.048 52.037 0.272 0.000 0.835 61 A CB 0.734 19.690 19.000 -0.073 0.000 1.164 61 A HN 0.789 nan 8.150 nan 0.000 0.505 62 S N 1.608 117.452 115.700 0.241 0.000 2.513 62 S HA 0.804 5.271 4.470 -0.004 0.000 0.299 62 S C -0.131 174.540 174.600 0.119 0.000 1.087 62 S CA -0.025 58.301 58.200 0.210 0.000 1.012 62 S CB 1.501 64.968 63.200 0.444 0.000 1.044 62 S HN 1.538 nan 8.310 nan 0.000 0.485 63 S N 1.291 116.970 115.700 -0.035 0.000 2.664 63 S HA 0.893 5.361 4.470 -0.004 0.000 0.304 63 S C -0.317 174.121 174.600 -0.271 0.000 1.099 63 S CA -0.666 57.471 58.200 -0.105 0.000 1.003 63 S CB 1.535 64.684 63.200 -0.085 0.000 1.092 63 S HN 1.233 nan 8.310 nan 0.000 0.525 64 S N -0.819 114.726 115.700 -0.257 0.000 2.588 64 S HA 0.632 5.100 4.470 -0.004 0.000 0.269 64 S C 0.597 175.100 174.600 -0.162 0.000 1.157 64 S CA -0.149 57.862 58.200 -0.314 0.000 0.824 64 S CB 0.859 63.701 63.200 -0.596 0.000 1.126 64 S HN 1.469 nan 8.310 nan 0.000 0.464 65 A N 1.270 124.008 122.820 -0.136 0.000 2.121 65 A HA -0.006 4.311 4.320 -0.004 0.000 0.218 65 A C 1.296 178.848 177.584 -0.053 0.000 1.154 65 A CA 1.918 53.900 52.037 -0.092 0.000 0.679 65 A CB -0.821 18.132 19.000 -0.077 0.000 0.795 65 A HN 0.888 nan 8.150 nan 0.000 0.458 66 D N -1.142 119.240 120.400 -0.031 0.000 2.349 66 D HA -0.037 4.601 4.640 -0.004 0.000 0.224 66 D C 0.553 176.872 176.300 0.031 0.000 1.029 66 D CA 0.502 54.514 54.000 0.021 0.000 0.879 66 D CB -0.464 40.383 40.800 0.077 0.000 0.906 66 D HN 0.497 nan 8.370 nan 0.000 0.528 67 K N -1.343 119.064 120.400 0.011 0.000 3.467 67 K HA -0.147 4.171 4.320 -0.004 0.000 0.309 67 K C -0.328 176.308 176.600 0.060 0.000 1.350 67 K CA 0.577 56.886 56.287 0.038 0.000 0.934 67 K CB -1.874 30.663 32.500 0.062 0.000 1.312 67 K HN 0.309 nan 8.250 nan 0.000 0.461 68 L N 1.004 122.261 121.223 0.057 0.000 2.330 68 L HA 0.627 4.965 4.340 -0.004 0.000 0.271 68 L C 0.258 177.161 176.870 0.054 0.000 1.013 68 L CA -1.249 53.619 54.840 0.046 0.000 0.816 68 L CB 1.525 43.633 42.059 0.081 0.000 1.287 68 L HN -0.018 nan 8.230 nan 0.000 0.435 69 I N 1.619 122.135 120.570 -0.089 0.000 2.404 69 I HA 0.374 4.541 4.170 -0.004 0.000 0.293 69 I C -0.401 175.644 176.117 -0.120 0.000 0.992 69 I CA -0.578 60.652 61.300 -0.117 0.000 1.149 69 I CB 1.799 39.568 38.000 -0.385 0.000 1.315 69 I HN 0.471 nan 8.210 nan 0.000 0.446 70 K N 6.279 126.675 120.400 -0.007 0.000 2.324 70 K HA 0.618 4.936 4.320 -0.004 0.000 0.253 70 K C -1.197 175.226 176.600 -0.295 0.000 0.932 70 K CA -0.828 55.324 56.287 -0.225 0.000 0.799 70 K CB 2.550 34.891 32.500 -0.264 0.000 1.154 70 K HN 0.352 nan 8.250 nan 0.000 0.425 71 I N 2.584 122.811 120.570 -0.572 0.000 2.354 71 I HA 0.356 4.524 4.170 -0.004 0.000 0.292 71 I C -0.922 174.904 176.117 -0.485 0.000 0.989 71 I CA -0.697 60.380 61.300 -0.372 0.000 1.188 71 I CB 0.611 38.346 38.000 -0.441 0.000 1.342 71 I HN 0.548 nan 8.210 nan 0.000 0.457 72 W N 3.323 124.671 121.300 0.079 0.000 2.844 72 W HA 0.635 5.293 4.660 -0.005 0.000 0.340 72 W C 0.591 177.302 176.519 0.321 0.000 1.093 72 W CA -1.040 56.385 57.345 0.133 0.000 1.212 72 W CB 1.324 30.841 29.460 0.096 0.000 1.422 72 W HN 0.652 nan 8.180 nan 0.000 0.515 73 G N 0.905 109.994 108.800 0.481 0.000 2.299 73 G HA2 0.341 4.299 3.960 -0.004 0.000 0.256 73 G HA3 0.341 4.299 3.960 -0.004 0.000 0.256 73 G C 0.817 175.779 174.900 0.104 0.000 1.259 73 G CA 0.209 45.459 45.100 0.251 0.000 0.943 73 G HN 0.816 nan 8.290 nan 0.000 0.479 74 A N 2.880 125.673 122.820 -0.044 0.000 2.015 74 A HA 0.000 4.318 4.320 -0.004 0.000 0.219 74 A C 1.672 179.133 177.584 -0.204 0.000 1.163 74 A CA 1.217 53.225 52.037 -0.048 0.000 0.646 74 A CB -0.206 18.702 19.000 -0.152 0.000 0.806 74 A HN 0.751 nan 8.150 nan 0.000 0.448 75 Y N -0.329 119.980 120.300 0.015 0.000 2.524 75 Y HA 0.104 4.652 4.550 -0.004 0.000 0.270 75 Y C 1.488 177.339 175.900 -0.082 0.000 1.094 75 Y CA 0.474 58.557 58.100 -0.027 0.000 1.276 75 Y CB 0.189 38.603 38.460 -0.076 0.000 1.130 75 Y HN 0.530 nan 8.280 nan 0.000 0.536 76 D N -2.576 117.742 120.400 -0.137 0.000 2.474 76 D HA 0.216 4.854 4.640 -0.004 0.000 0.213 76 D C 1.732 177.422 176.300 -1.017 0.000 1.120 76 D CA 0.564 54.181 54.000 -0.639 0.000 0.836 76 D CB 0.065 40.700 40.800 -0.275 0.000 1.019 76 D HN 0.175 nan 8.370 nan 0.000 0.507 77 G N 0.999 109.541 108.800 -0.430 0.000 2.153 77 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.252 77 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.252 77 G C 0.144 175.101 174.900 0.094 0.000 0.994 77 G CA 0.335 45.324 45.100 -0.184 0.000 0.698 77 G HN 0.575 nan 8.290 nan 0.000 0.521 78 K N -0.011 120.438 120.400 0.082 0.000 2.379 78 K HA 0.431 4.748 4.320 -0.004 0.000 0.284 78 K C 0.499 177.281 176.600 0.303 0.000 1.044 78 K CA -0.940 55.455 56.287 0.181 0.000 0.974 78 K CB 0.079 32.639 32.500 0.100 0.000 0.962 78 K HN 0.136 nan 8.250 nan 0.000 0.474 79 F N 3.721 123.763 119.950 0.153 0.000 2.608 79 F HA -0.067 4.457 4.527 -0.005 0.000 0.380 79 F C 1.020 176.729 175.800 -0.151 0.000 1.083 79 F CA 0.612 58.508 58.000 -0.172 0.000 1.266 79 F CB 0.867 39.693 39.000 -0.289 0.000 1.076 79 F HN 0.775 nan 8.300 nan 0.000 0.574 80 E N 4.015 123.575 120.200 -1.065 0.000 2.288 80 E HA 0.184 4.531 4.350 -0.004 0.000 0.200 80 E C -0.805 175.081 176.600 -1.190 0.000 0.880 80 E CA 0.512 56.417 56.400 -0.826 0.000 0.971 80 E CB 0.256 29.625 29.700 -0.553 0.000 0.954 80 E HN 0.635 nan 8.360 nan 0.000 0.489 81 K N -1.609 117.852 120.400 -1.566 0.000 2.597 81 K HA 0.438 4.755 4.320 -0.004 0.000 0.282 81 K C -1.426 174.753 176.600 -0.701 0.000 0.975 81 K CA -0.824 54.849 56.287 -1.022 0.000 0.867 81 K CB 1.395 33.559 32.500 -0.559 0.000 1.465 81 K HN -0.150 nan 8.250 nan 0.000 0.417 82 T N 2.117 116.547 114.554 -0.206 0.000 2.771 82 T HA 0.494 4.841 4.350 -0.004 0.000 0.281 82 T C -0.380 174.192 174.700 -0.214 0.000 0.982 82 T CA -0.605 61.426 62.100 -0.116 0.000 0.978 82 T CB 0.317 69.196 68.868 0.019 0.000 0.930 82 T HN 0.381 nan 8.240 nan 0.000 0.447 83 I N 3.460 123.842 120.570 -0.313 0.000 2.404 83 I HA 0.505 4.673 4.170 -0.004 0.000 0.293 83 I C 0.244 176.094 176.117 -0.446 0.000 0.992 83 I CA -0.503 60.529 61.300 -0.447 0.000 1.149 83 I CB 1.659 39.224 38.000 -0.724 0.000 1.315 83 I HN 0.662 nan 8.210 nan 0.000 0.446 84 S N 2.898 118.412 115.700 -0.309 0.000 2.595 84 S HA 0.913 5.381 4.470 -0.004 0.000 0.281 84 S C 0.009 174.658 174.600 0.080 0.000 1.117 84 S CA -0.022 58.103 58.200 -0.125 0.000 0.873 84 S CB 2.377 65.551 63.200 -0.044 0.000 1.108 84 S HN 0.965 nan 8.310 nan 0.000 0.477 85 G N 0.019 108.920 108.800 0.167 0.000 3.751 85 G HA2 0.040 3.998 3.960 -0.004 0.000 0.216 85 G HA3 0.040 3.998 3.960 -0.004 0.000 0.216 85 G C -0.275 174.708 174.900 0.138 0.000 0.911 85 G CA -0.525 44.703 45.100 0.213 0.000 0.869 85 G HN 0.748 nan 8.290 nan 0.000 0.462 86 H N 1.055 120.251 119.070 0.210 0.000 2.732 86 H HA 0.332 4.885 4.556 -0.005 0.000 0.351 86 H C 0.887 176.262 175.328 0.078 0.000 1.090 86 H CA 0.611 56.741 56.048 0.137 0.000 1.431 86 H CB 1.685 31.527 29.762 0.133 0.000 1.447 86 H HN 0.193 nan 8.280 nan 0.000 0.582 87 K N 2.034 122.564 120.400 0.217 0.000 2.379 87 K HA 0.222 4.539 4.320 -0.004 0.000 0.194 87 K C 0.184 176.838 176.600 0.090 0.000 1.031 87 K CA 0.423 56.783 56.287 0.121 0.000 1.037 87 K CB 0.640 33.196 32.500 0.094 0.000 0.824 87 K HN 0.325 nan 8.250 nan 0.000 0.516 88 L N -1.754 119.522 121.223 0.087 0.000 2.301 88 L HA 0.423 4.761 4.340 -0.004 0.000 0.249 88 L C 0.299 177.154 176.870 -0.025 0.000 1.069 88 L CA -1.520 53.335 54.840 0.025 0.000 0.865 88 L CB 1.192 43.264 42.059 0.021 0.000 1.467 88 L HN -0.062 nan 8.230 nan 0.000 0.419 89 G N 0.450 109.208 108.800 -0.069 0.000 2.474 89 G HA2 0.360 4.317 3.960 -0.004 0.000 0.233 89 G HA3 0.360 4.317 3.960 -0.004 0.000 0.233 89 G C -0.599 174.200 174.900 -0.168 0.000 1.278 89 G CA -0.130 44.905 45.100 -0.107 0.000 0.861 89 G HN 0.342 nan 8.290 nan 0.000 0.567 90 I N 0.595 121.064 120.570 -0.169 0.000 2.412 90 I HA 0.207 4.374 4.170 -0.004 0.000 0.296 90 I C 0.831 176.848 176.117 -0.166 0.000 0.987 90 I CA -0.421 60.756 61.300 -0.205 0.000 1.180 90 I CB 2.232 40.138 38.000 -0.156 0.000 1.340 90 I HN 0.460 nan 8.210 nan 0.000 0.455 91 S N 2.036 117.631 115.700 -0.175 0.000 2.505 91 S HA 0.165 4.632 4.470 -0.004 0.000 0.216 91 S C -0.160 174.351 174.600 -0.147 0.000 1.018 91 S CA 0.068 58.131 58.200 -0.227 0.000 0.911 91 S CB 0.085 63.040 63.200 -0.408 0.000 0.818 91 S HN 0.713 nan 8.310 nan 0.000 0.497 92 D N -0.695 119.669 120.400 -0.060 0.000 2.622 92 D HA 0.564 5.201 4.640 -0.004 0.000 0.255 92 D C -1.707 174.613 176.300 0.034 0.000 1.246 92 D CA -0.245 53.791 54.000 0.060 0.000 0.795 92 D CB 2.186 43.061 40.800 0.124 0.000 1.369 92 D HN -0.067 nan 8.370 nan 0.000 0.425 93 V N 0.161 120.102 119.914 0.045 0.000 3.120 93 V HA 0.949 5.066 4.120 -0.004 0.000 0.303 93 V C -1.585 174.549 176.094 0.067 0.000 1.238 93 V CA -0.089 62.224 62.300 0.022 0.000 1.008 93 V CB 1.831 33.611 31.823 -0.071 0.000 1.064 93 V HN 0.885 nan 8.190 nan 0.000 0.434 94 A N 3.713 126.589 122.820 0.094 0.000 2.594 94 A HA 0.858 5.176 4.320 -0.004 0.000 0.295 94 A C -2.167 175.596 177.584 0.299 0.000 1.071 94 A CA -0.555 51.635 52.037 0.255 0.000 0.685 94 A CB 1.349 20.564 19.000 0.359 0.000 1.285 94 A HN 0.832 nan 8.150 nan 0.000 0.405 95 W N 1.325 122.827 121.300 0.336 0.000 2.551 95 W HA 0.565 5.223 4.660 -0.004 0.000 0.330 95 W C 0.936 177.411 176.519 -0.074 0.000 1.063 95 W CA 0.078 57.528 57.345 0.175 0.000 1.222 95 W CB 1.853 31.380 29.460 0.111 0.000 1.349 95 W HN 0.869 nan 8.180 nan 0.000 0.536 96 S N 0.370 115.837 115.700 -0.387 0.000 2.589 96 S HA 0.081 4.548 4.470 -0.004 0.000 0.265 96 S C 0.976 175.472 174.600 -0.174 0.000 1.342 96 S CA -0.263 57.451 58.200 -0.810 0.000 1.005 96 S CB 1.251 63.913 63.200 -0.898 0.000 0.909 96 S HN 0.461 nan 8.310 nan 0.000 0.555 97 S N 1.274 116.887 115.700 -0.146 0.000 2.399 97 S HA -0.120 4.347 4.470 -0.004 0.000 0.231 97 S C 1.430 176.013 174.600 -0.029 0.000 1.022 97 S CA 1.416 59.593 58.200 -0.037 0.000 0.983 97 S CB -0.650 62.535 63.200 -0.026 0.000 0.803 97 S HN 0.968 nan 8.310 nan 0.000 0.480 98 D N 0.591 120.966 120.400 -0.042 0.000 2.352 98 D HA 0.087 4.724 4.640 -0.004 0.000 0.232 98 D C 0.496 176.816 176.300 0.033 0.000 1.055 98 D CA 0.491 54.486 54.000 -0.007 0.000 0.891 98 D CB -0.554 40.242 40.800 -0.007 0.000 0.897 98 D HN 0.125 nan 8.370 nan 0.000 0.529 99 S N -1.080 114.658 115.700 0.062 0.000 3.257 99 S HA -0.295 4.172 4.470 -0.004 0.000 0.300 99 S C 0.790 175.585 174.600 0.325 0.000 1.275 99 S CA 1.193 59.503 58.200 0.183 0.000 1.023 99 S CB -2.199 61.020 63.200 0.032 0.000 1.180 99 S HN 0.679 nan 8.310 nan 0.000 0.660 100 N N -0.203 118.609 118.700 0.186 0.000 2.356 100 N HA 0.321 5.059 4.740 -0.004 0.000 0.178 100 N C 0.110 175.699 175.510 0.132 0.000 1.075 100 N CA 0.375 53.516 53.050 0.152 0.000 0.889 100 N CB 0.310 38.846 38.487 0.082 0.000 0.999 100 N HN 0.386 nan 8.380 nan 0.000 0.464 101 L N 1.188 122.472 121.223 0.101 0.000 2.333 101 L HA 0.569 4.907 4.340 -0.004 0.000 0.269 101 L C -0.811 176.126 176.870 0.113 0.000 1.010 101 L CA -0.807 54.090 54.840 0.095 0.000 0.818 101 L CB 2.026 44.122 42.059 0.061 0.000 1.306 101 L HN -0.098 nan 8.230 nan 0.000 0.430 102 L N 2.095 123.417 121.223 0.165 0.000 2.354 102 L HA 0.663 5.000 4.340 -0.004 0.000 0.269 102 L C -0.727 176.382 176.870 0.398 0.000 1.005 102 L CA -0.840 54.091 54.840 0.153 0.000 0.819 102 L CB 2.594 44.576 42.059 -0.129 0.000 1.311 102 L HN 0.280 nan 8.230 nan 0.000 0.423 103 V N 1.732 121.860 119.914 0.358 0.000 2.555 103 V HA 0.722 4.840 4.120 -0.004 0.000 0.302 103 V C -0.384 175.822 176.094 0.187 0.000 1.038 103 V CA -0.139 62.260 62.300 0.163 0.000 0.887 103 V CB 2.177 33.900 31.823 -0.166 0.000 0.991 103 V HN 0.883 nan 8.190 nan 0.000 0.434 104 S N 5.258 121.116 115.700 0.264 0.000 2.536 104 S HA 0.918 5.385 4.470 -0.004 0.000 0.298 104 S C -0.439 174.261 174.600 0.167 0.000 1.083 104 S CA -0.389 57.969 58.200 0.264 0.000 0.995 104 S CB 1.883 65.366 63.200 0.472 0.000 1.058 104 S HN 1.527 nan 8.310 nan 0.000 0.488 105 A N 1.392 124.236 122.820 0.041 0.000 2.287 105 A HA 0.818 5.135 4.320 -0.004 0.000 0.317 105 A C -0.053 177.447 177.584 -0.141 0.000 1.220 105 A CA -0.656 51.370 52.037 -0.018 0.000 0.835 105 A CB 1.053 20.063 19.000 0.016 0.000 1.180 105 A HN 0.920 nan 8.150 nan 0.000 0.500 106 S N 0.847 116.433 115.700 -0.190 0.000 2.599 106 S HA 0.434 4.901 4.470 -0.004 0.000 0.294 106 S C 0.025 174.584 174.600 -0.069 0.000 1.094 106 S CA -0.541 57.486 58.200 -0.289 0.000 0.931 106 S CB 1.296 64.038 63.200 -0.763 0.000 1.093 106 S HN 0.582 nan 8.310 nan 0.000 0.488 107 D N 1.476 121.836 120.400 -0.066 0.000 2.309 107 D HA -0.062 4.576 4.640 -0.004 0.000 0.212 107 D C 0.924 177.334 176.300 0.185 0.000 0.968 107 D CA 1.030 55.083 54.000 0.089 0.000 0.882 107 D CB -0.201 40.525 40.800 -0.123 0.000 0.918 107 D HN 0.771 nan 8.370 nan 0.000 0.503 108 D N 0.286 120.740 120.400 0.090 0.000 2.332 108 D HA -0.072 4.566 4.640 -0.004 0.000 0.244 108 D C 0.429 176.800 176.300 0.118 0.000 1.136 108 D CA 0.031 54.099 54.000 0.114 0.000 0.884 108 D CB -0.236 40.647 40.800 0.139 0.000 0.906 108 D HN 0.036 nan 8.370 nan 0.000 0.520 109 K N -1.745 118.730 120.400 0.125 0.000 3.529 109 K HA -0.186 4.132 4.320 -0.004 0.000 0.313 109 K C 0.057 176.751 176.600 0.157 0.000 1.316 109 K CA 1.495 57.863 56.287 0.135 0.000 0.988 109 K CB -2.309 30.256 32.500 0.109 0.000 1.252 109 K HN 0.597 nan 8.250 nan 0.000 0.438 110 T N -1.205 113.429 114.554 0.133 0.000 2.912 110 T HA 0.711 5.059 4.350 -0.004 0.000 0.288 110 T C -0.076 174.680 174.700 0.093 0.000 1.030 110 T CA -1.150 61.005 62.100 0.093 0.000 1.020 110 T CB 1.939 70.847 68.868 0.067 0.000 1.056 110 T HN 0.070 nan 8.240 nan 0.000 0.480 111 L N 1.256 122.430 121.223 -0.081 0.000 2.344 111 L HA 0.651 4.989 4.340 -0.004 0.000 0.272 111 L C 0.360 177.126 176.870 -0.173 0.000 1.035 111 L CA -0.651 54.129 54.840 -0.099 0.000 0.807 111 L CB 1.355 43.218 42.059 -0.327 0.000 1.237 111 L HN 0.659 nan 8.230 nan 0.000 0.442 112 K N 2.185 122.501 120.400 -0.140 0.000 2.371 112 K HA 0.646 4.964 4.320 -0.004 0.000 0.251 112 K C -1.284 174.976 176.600 -0.566 0.000 0.934 112 K CA -0.532 55.450 56.287 -0.508 0.000 0.798 112 K CB 2.287 34.249 32.500 -0.897 0.000 1.204 112 K HN 0.400 nan 8.250 nan 0.000 0.427 113 I N 2.137 122.346 120.570 -0.602 0.000 2.359 113 I HA 0.338 4.505 4.170 -0.004 0.000 0.294 113 I C -0.938 174.869 176.117 -0.517 0.000 0.987 113 I CA -0.654 60.432 61.300 -0.357 0.000 1.225 113 I CB 0.814 38.733 38.000 -0.136 0.000 1.366 113 I HN 0.407 nan 8.210 nan 0.000 0.466 114 W N 4.494 125.781 121.300 -0.022 0.000 2.632 114 W HA 0.319 4.977 4.660 -0.004 0.000 0.328 114 W C -0.041 176.455 176.519 -0.039 0.000 1.044 114 W CA -0.608 56.702 57.345 -0.058 0.000 1.225 114 W CB 0.974 30.372 29.460 -0.104 0.000 1.396 114 W HN 0.350 nan 8.180 nan 0.000 0.499 115 D N 2.154 122.662 120.400 0.180 0.000 2.325 115 D HA 0.079 4.717 4.640 -0.004 0.000 0.251 115 D C 0.872 177.217 176.300 0.075 0.000 1.196 115 D CA 0.112 54.173 54.000 0.103 0.000 0.866 115 D CB 1.845 42.681 40.800 0.060 0.000 1.101 115 D HN 0.212 nan 8.370 nan 0.000 0.476 116 V N 3.802 123.741 119.914 0.042 0.000 2.307 116 V HA -0.275 3.842 4.120 -0.004 0.000 0.245 116 V C 2.597 178.633 176.094 -0.097 0.000 1.045 116 V CA 2.120 64.395 62.300 -0.042 0.000 1.024 116 V CB -0.713 31.133 31.823 0.037 0.000 0.651 116 V HN 0.699 nan 8.190 nan 0.000 0.449 117 S N 0.261 115.933 115.700 -0.047 0.000 2.365 117 S HA -0.234 4.234 4.470 -0.004 0.000 0.225 117 S C 1.997 176.557 174.600 -0.067 0.000 1.039 117 S CA 2.004 60.167 58.200 -0.062 0.000 1.033 117 S CB -0.662 62.532 63.200 -0.010 0.000 0.887 117 S HN 0.531 nan 8.310 nan 0.000 0.447 118 S N 0.637 116.318 115.700 -0.032 0.000 2.406 118 S HA 0.393 4.860 4.470 -0.004 0.000 0.224 118 S C 1.786 176.370 174.600 -0.026 0.000 1.030 118 S CA 0.637 58.825 58.200 -0.020 0.000 0.958 118 S CB -0.599 62.607 63.200 0.009 0.000 0.811 118 S HN 1.166 nan 8.310 nan 0.000 0.489 119 G N 1.587 110.377 108.800 -0.017 0.000 2.179 119 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.260 119 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.260 119 G C -0.083 174.912 174.900 0.158 0.000 0.977 119 G CA 0.109 45.203 45.100 -0.010 0.000 0.641 119 G HN 0.461 nan 8.290 nan 0.000 0.533 120 K N 0.042 120.534 120.400 0.152 0.000 2.249 120 K HA 0.434 4.751 4.320 -0.004 0.000 0.280 120 K C 0.625 177.325 176.600 0.167 0.000 1.033 120 K CA -0.333 56.044 56.287 0.150 0.000 0.946 120 K CB 1.628 34.158 32.500 0.051 0.000 1.005 120 K HN 0.255 nan 8.250 nan 0.000 0.469 121 C N 5.302 124.613 119.300 0.019 0.000 2.657 121 C HA 0.086 4.543 4.460 -0.004 0.000 0.404 121 C C 1.780 176.590 174.990 -0.299 0.000 1.369 121 C CA -0.375 58.355 59.018 -0.479 0.000 1.665 121 C CB -1.578 25.759 27.740 -0.671 0.000 2.453 121 C HN 0.836 nan 8.230 nan 0.000 0.599 122 L N 4.298 125.342 121.223 -0.298 0.000 2.145 122 L HA 0.192 4.529 4.340 -0.004 0.000 0.201 122 L C 1.184 177.943 176.870 -0.185 0.000 1.075 122 L CA 1.113 55.852 54.840 -0.169 0.000 0.773 122 L CB -0.335 41.666 42.059 -0.096 0.000 0.936 122 L HN 0.635 nan 8.230 nan 0.000 0.451 123 K N -0.512 119.729 120.400 -0.264 0.000 2.508 123 K HA 0.431 4.748 4.320 -0.004 0.000 0.260 123 K C -1.200 175.205 176.600 -0.324 0.000 0.949 123 K CA -0.469 55.680 56.287 -0.229 0.000 0.834 123 K CB 2.446 34.857 32.500 -0.149 0.000 1.365 123 K HN -0.263 nan 8.250 nan 0.000 0.437 124 T N 2.173 116.576 114.554 -0.252 0.000 2.786 124 T HA 0.334 4.681 4.350 -0.004 0.000 0.283 124 T C -0.724 173.851 174.700 -0.209 0.000 0.992 124 T CA -0.677 61.267 62.100 -0.259 0.000 0.954 124 T CB 0.523 69.265 68.868 -0.210 0.000 0.934 124 T HN 0.141 nan 8.240 nan 0.000 0.440 125 L N 3.934 124.965 121.223 -0.321 0.000 2.268 125 L HA 0.550 4.887 4.340 -0.004 0.000 0.289 125 L C 0.543 177.227 176.870 -0.310 0.000 1.064 125 L CA -0.125 54.414 54.840 -0.502 0.000 0.824 125 L CB -0.086 41.241 42.059 -1.219 0.000 1.202 125 L HN 0.735 nan 8.230 nan 0.000 0.433 126 K N 1.138 121.580 120.400 0.070 0.000 2.274 126 K HA 0.813 5.131 4.320 -0.004 0.000 0.262 126 K C 0.651 177.451 176.600 0.333 0.000 0.961 126 K CA -0.090 56.301 56.287 0.174 0.000 0.833 126 K CB 1.550 34.104 32.500 0.091 0.000 1.102 126 K HN 0.750 nan 8.250 nan 0.000 0.436 127 G N 0.191 109.158 108.800 0.279 0.000 3.976 127 G HA2 0.019 3.976 3.960 -0.004 0.000 0.178 127 G HA3 0.019 3.976 3.960 -0.004 0.000 0.178 127 G C -0.055 174.877 174.900 0.053 0.000 0.859 127 G CA -0.373 44.798 45.100 0.119 0.000 0.895 127 G HN 0.679 nan 8.290 nan 0.000 0.390 128 H N 1.543 120.750 119.070 0.229 0.000 2.690 128 H HA 0.394 4.947 4.556 -0.005 0.000 0.365 128 H C 1.332 176.709 175.328 0.081 0.000 1.142 128 H CA 1.140 57.278 56.048 0.150 0.000 1.417 128 H CB 1.768 31.641 29.762 0.184 0.000 1.446 128 H HN 0.304 nan 8.280 nan 0.000 0.599 129 S N 1.309 117.125 115.700 0.192 0.000 2.554 129 S HA 0.111 4.578 4.470 -0.004 0.000 0.226 129 S C 0.587 175.197 174.600 0.017 0.000 0.980 129 S CA -0.419 57.830 58.200 0.080 0.000 0.939 129 S CB 0.385 63.613 63.200 0.046 0.000 0.832 129 S HN 0.556 nan 8.310 nan 0.000 0.486 130 N N -0.229 118.484 118.700 0.021 0.000 3.277 130 N HA 0.328 5.065 4.740 -0.004 0.000 0.278 130 N C -1.890 173.571 175.510 -0.082 0.000 1.544 130 N CA -0.764 52.198 53.050 -0.147 0.000 0.869 130 N CB 0.488 38.887 38.487 -0.147 0.000 1.584 130 N HN 0.056 nan 8.380 nan 0.000 0.564 131 Y N 0.238 120.530 120.300 -0.013 0.000 2.810 131 Y HA 0.056 4.605 4.550 -0.002 0.000 0.332 131 Y C 0.719 176.620 175.900 0.000 0.000 1.243 131 Y CA -0.209 57.850 58.100 -0.068 0.000 1.537 131 Y CB -0.225 38.071 38.460 -0.274 0.000 1.265 131 Y HN -0.015 nan 8.280 nan 0.000 0.572 132 V N 5.392 125.391 119.914 0.142 0.000 2.461 132 V HA 0.032 4.149 4.120 -0.004 0.000 0.275 132 V C 0.353 176.551 176.094 0.174 0.000 1.047 132 V CA -0.242 62.096 62.300 0.064 0.000 0.955 132 V CB 0.623 32.467 31.823 0.035 0.000 0.988 132 V HN 0.843 nan 8.190 nan 0.000 0.471 133 F N 4.076 124.058 119.950 0.053 0.000 2.514 133 F HA 0.289 4.814 4.527 -0.003 0.000 0.281 133 F C 1.010 176.877 175.800 0.112 0.000 1.060 133 F CA -0.154 57.909 58.000 0.105 0.000 1.397 133 F CB 0.619 39.754 39.000 0.225 0.000 1.129 133 F HN 0.594 nan 8.300 nan 0.000 0.620 134 C N 0.113 119.535 119.300 0.203 0.000 2.898 134 C HA 0.814 5.272 4.460 -0.004 0.000 0.304 134 C C -0.481 174.608 174.990 0.165 0.000 1.237 134 C CA -1.379 57.736 59.018 0.161 0.000 1.529 134 C CB 0.670 28.544 27.740 0.224 0.000 2.021 134 C HN 0.572 nan 8.230 nan 0.000 0.474 135 C N 1.620 121.028 119.300 0.180 0.000 3.170 135 C HA 0.910 5.367 4.460 -0.004 0.000 0.319 135 C C -1.466 173.659 174.990 0.225 0.000 1.260 135 C CA -0.338 58.779 59.018 0.164 0.000 1.374 135 C CB 1.316 29.108 27.740 0.086 0.000 1.739 135 C HN 1.078 nan 8.230 nan 0.000 0.479 136 N N 0.071 118.909 118.700 0.231 0.000 2.555 136 N HA 0.506 5.243 4.740 -0.004 0.000 0.265 136 N C -1.745 173.982 175.510 0.362 0.000 1.135 136 N CA -0.316 52.951 53.050 0.361 0.000 0.925 136 N CB 1.563 40.335 38.487 0.475 0.000 1.662 136 N HN 0.747 nan 8.380 nan 0.000 0.489 137 F N 1.556 121.712 119.950 0.344 0.000 2.399 137 F HA 0.219 4.744 4.527 -0.003 0.000 0.342 137 F C 1.530 177.438 175.800 0.181 0.000 1.106 137 F CA -0.511 57.638 58.000 0.249 0.000 1.196 137 F CB 0.639 39.741 39.000 0.169 0.000 1.163 137 F HN 0.413 nan 8.300 nan 0.000 0.547 138 N N 3.603 122.253 118.700 -0.083 0.000 2.371 138 N HA 0.098 4.835 4.740 -0.004 0.000 0.243 138 N C -2.297 173.124 175.510 -0.149 0.000 1.287 138 N CA -1.659 50.984 53.050 -0.677 0.000 0.911 138 N CB -0.018 37.530 38.487 -1.564 0.000 1.142 138 N HN 0.166 nan 8.380 nan 0.000 0.451 139 P HA -0.194 nan 4.420 nan 0.000 0.215 139 P C 1.099 178.374 177.300 -0.042 0.000 1.163 139 P CA 2.070 65.146 63.100 -0.040 0.000 0.894 139 P CB 0.109 31.779 31.700 -0.050 0.000 0.791 140 Q N -1.224 118.531 119.800 -0.076 0.000 2.234 140 Q HA -0.078 4.260 4.340 -0.004 0.000 0.206 140 Q C 1.147 177.139 176.000 -0.013 0.000 0.980 140 Q CA 1.478 57.253 55.803 -0.046 0.000 0.869 140 Q CB -0.813 27.889 28.738 -0.059 0.000 0.912 140 Q HN 0.058 nan 8.270 nan 0.000 0.436 141 S N -0.088 115.624 115.700 0.020 0.000 3.490 141 S HA -0.163 4.305 4.470 -0.004 0.000 0.301 141 S C 0.714 175.442 174.600 0.214 0.000 1.233 141 S CA 0.769 59.055 58.200 0.143 0.000 0.914 141 S CB -1.691 61.461 63.200 -0.080 0.000 1.047 141 S HN 0.771 nan 8.310 nan 0.000 0.602 142 N N 0.813 119.585 118.700 0.120 0.000 2.373 142 N HA 0.146 4.884 4.740 -0.004 0.000 0.181 142 N C 0.204 175.791 175.510 0.128 0.000 1.082 142 N CA 0.216 53.334 53.050 0.113 0.000 0.885 142 N CB 0.100 38.618 38.487 0.051 0.000 0.977 142 N HN 0.565 nan 8.380 nan 0.000 0.462 143 L N 0.651 121.944 121.223 0.116 0.000 2.370 143 L HA 0.568 4.906 4.340 -0.004 0.000 0.266 143 L C -0.797 176.162 176.870 0.148 0.000 1.002 143 L CA -0.911 54.005 54.840 0.127 0.000 0.818 143 L CB 2.519 44.627 42.059 0.082 0.000 1.325 143 L HN -0.148 nan 8.230 nan 0.000 0.418 144 I N 2.019 122.700 120.570 0.184 0.000 2.465 144 I HA 0.379 4.546 4.170 -0.004 0.000 0.291 144 I C -0.492 175.879 176.117 0.424 0.000 1.014 144 I CA -0.684 60.696 61.300 0.134 0.000 1.093 144 I CB 2.393 40.259 38.000 -0.223 0.000 1.267 144 I HN 0.211 nan 8.210 nan 0.000 0.431 145 V N 6.476 126.647 119.914 0.429 0.000 2.481 145 V HA 0.714 4.832 4.120 -0.004 0.000 0.286 145 V C -0.121 176.126 176.094 0.255 0.000 1.042 145 V CA 0.086 62.535 62.300 0.248 0.000 0.928 145 V CB 1.767 33.497 31.823 -0.155 0.000 0.986 145 V HN 0.863 nan 8.190 nan 0.000 0.462 146 S N 4.371 120.270 115.700 0.332 0.000 2.570 146 S HA 0.918 5.386 4.470 -0.004 0.000 0.286 146 S C -0.379 174.387 174.600 0.277 0.000 1.099 146 S CA -0.217 58.193 58.200 0.350 0.000 0.913 146 S CB 1.838 65.371 63.200 0.554 0.000 1.085 146 S HN 1.368 nan 8.310 nan 0.000 0.480 147 G N -0.022 108.886 108.800 0.180 0.000 2.542 147 G HA2 0.655 4.613 3.960 -0.004 0.000 0.311 147 G HA3 0.655 4.613 3.960 -0.004 0.000 0.311 147 G C -1.177 173.743 174.900 0.033 0.000 1.298 147 G CA -0.697 44.474 45.100 0.118 0.000 0.973 147 G HN 0.925 nan 8.290 nan 0.000 0.487 148 S N 0.392 116.066 115.700 -0.042 0.000 2.570 148 S HA 0.503 4.970 4.470 -0.004 0.000 0.286 148 S C 0.542 175.197 174.600 0.091 0.000 1.099 148 S CA -0.586 57.573 58.200 -0.068 0.000 0.913 148 S CB 0.937 63.857 63.200 -0.468 0.000 1.085 148 S HN 0.351 nan 8.310 nan 0.000 0.480 149 F N 2.273 122.173 119.950 -0.084 0.000 2.271 149 F HA -0.113 4.411 4.527 -0.005 0.000 0.302 149 F C 2.070 177.804 175.800 -0.111 0.000 1.063 149 F CA 1.942 59.867 58.000 -0.125 0.000 1.362 149 F CB -0.330 38.614 39.000 -0.094 0.000 1.060 149 F HN 0.777 nan 8.300 nan 0.000 0.521 150 D N -0.650 119.793 120.400 0.072 0.000 2.378 150 D HA -0.147 4.491 4.640 -0.004 0.000 0.227 150 D C 0.693 177.014 176.300 0.034 0.000 1.012 150 D CA 0.906 54.935 54.000 0.049 0.000 0.905 150 D CB -0.579 40.282 40.800 0.102 0.000 0.895 150 D HN 0.515 nan 8.370 nan 0.000 0.532 151 E N -1.768 118.441 120.200 0.015 0.000 4.129 151 E HA -0.170 4.177 4.350 -0.004 0.000 0.354 151 E C -0.435 176.208 176.600 0.072 0.000 0.673 151 E CA 0.849 57.266 56.400 0.029 0.000 1.347 151 E CB -1.824 27.884 29.700 0.014 0.000 1.722 151 E HN 0.511 nan 8.360 nan 0.000 0.410 152 S N -0.338 115.412 115.700 0.084 0.000 2.638 152 S HA 0.705 5.172 4.470 -0.004 0.000 0.298 152 S C 0.002 174.661 174.600 0.098 0.000 1.111 152 S CA -0.786 57.452 58.200 0.063 0.000 1.027 152 S CB 2.561 65.806 63.200 0.075 0.000 1.064 152 S HN 0.057 nan 8.310 nan 0.000 0.525 153 V N 2.404 122.289 119.914 -0.049 0.000 2.417 153 V HA 0.516 4.633 4.120 -0.004 0.000 0.291 153 V C -0.006 176.013 176.094 -0.126 0.000 1.024 153 V CA -0.665 61.583 62.300 -0.088 0.000 0.861 153 V CB 1.249 32.859 31.823 -0.356 0.000 0.985 153 V HN 0.862 nan 8.190 nan 0.000 0.436 154 R N 4.814 125.311 120.500 -0.005 0.000 2.514 154 R HA 0.690 5.028 4.340 -0.004 0.000 0.301 154 R C -1.204 174.944 176.300 -0.254 0.000 0.962 154 R CA -0.732 55.199 56.100 -0.282 0.000 0.882 154 R CB 2.394 32.347 30.300 -0.578 0.000 1.143 154 R HN 0.559 nan 8.270 nan 0.000 0.452 155 I N 2.026 122.362 120.570 -0.390 0.000 2.377 155 I HA 0.354 4.521 4.170 -0.004 0.000 0.293 155 I C -0.896 175.032 176.117 -0.315 0.000 0.987 155 I CA -0.583 60.623 61.300 -0.158 0.000 1.185 155 I CB 1.053 39.037 38.000 -0.027 0.000 1.341 155 I HN 0.356 nan 8.210 nan 0.000 0.455 156 W N 3.858 125.172 121.300 0.023 0.000 2.736 156 W HA 0.366 5.024 4.660 -0.004 0.000 0.335 156 W C -0.361 176.165 176.519 0.011 0.000 1.059 156 W CA -0.679 56.664 57.345 -0.004 0.000 1.226 156 W CB 0.831 30.275 29.460 -0.027 0.000 1.416 156 W HN 0.325 nan 8.180 nan 0.000 0.505 157 D N 1.227 121.755 120.400 0.214 0.000 2.343 157 D HA 0.122 4.759 4.640 -0.004 0.000 0.255 157 D C 0.886 177.278 176.300 0.154 0.000 1.187 157 D CA 0.102 54.191 54.000 0.148 0.000 0.875 157 D CB 1.611 42.468 40.800 0.095 0.000 1.136 157 D HN 0.193 nan 8.370 nan 0.000 0.469 158 V N 4.474 124.474 119.914 0.144 0.000 2.332 158 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 158 V C 2.139 178.296 176.094 0.104 0.000 1.055 158 V CA 1.814 64.200 62.300 0.143 0.000 1.038 158 V CB -0.433 31.540 31.823 0.249 0.000 0.651 158 V HN 0.614 nan 8.190 nan 0.000 0.450 159 K N 0.096 120.550 120.400 0.090 0.000 2.116 159 K HA -0.079 4.239 4.320 -0.004 0.000 0.203 159 K C 2.122 178.749 176.600 0.045 0.000 1.052 159 K CA 1.710 58.034 56.287 0.062 0.000 0.952 159 K CB -0.251 32.281 32.500 0.054 0.000 0.729 159 K HN 0.705 nan 8.250 nan 0.000 0.446 160 T N -3.896 110.689 114.554 0.053 0.000 3.015 160 T HA 0.190 4.537 4.350 -0.004 0.000 0.250 160 T C 1.507 176.237 174.700 0.049 0.000 1.057 160 T CA 0.400 62.525 62.100 0.043 0.000 1.066 160 T CB 0.563 69.457 68.868 0.043 0.000 0.959 160 T HN 0.269 nan 8.240 nan 0.000 0.488 161 G N 1.927 110.772 108.800 0.075 0.000 2.148 161 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.254 161 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.254 161 G C -0.048 174.974 174.900 0.204 0.000 0.981 161 G CA 0.109 45.262 45.100 0.088 0.000 0.670 161 G HN 0.602 nan 8.290 nan 0.000 0.528 162 K N -0.050 120.458 120.400 0.180 0.000 2.118 162 K HA 0.506 4.823 4.320 -0.004 0.000 0.267 162 K C 0.526 177.216 176.600 0.151 0.000 0.991 162 K CA -0.855 55.528 56.287 0.161 0.000 0.916 162 K CB 1.416 33.954 32.500 0.064 0.000 1.041 162 K HN 0.305 nan 8.250 nan 0.000 0.455 163 C N 4.299 123.580 119.300 -0.031 0.000 2.576 163 C HA 0.215 4.672 4.460 -0.004 0.000 0.401 163 C C 1.892 176.701 174.990 -0.302 0.000 1.314 163 C CA -0.450 58.275 59.018 -0.488 0.000 1.855 163 C CB -1.448 25.766 27.740 -0.877 0.000 2.537 163 C HN 0.790 nan 8.230 nan 0.000 0.578 164 L N 3.671 124.721 121.223 -0.289 0.000 2.253 164 L HA 0.265 4.602 4.340 -0.004 0.000 0.205 164 L C 1.014 177.771 176.870 -0.189 0.000 1.078 164 L CA 0.895 55.636 54.840 -0.165 0.000 0.805 164 L CB -0.341 41.666 42.059 -0.085 0.000 0.963 164 L HN 0.630 nan 8.230 nan 0.000 0.459 165 K N -0.652 119.586 120.400 -0.270 0.000 2.527 165 K HA 0.412 4.729 4.320 -0.004 0.000 0.260 165 K C -1.252 175.153 176.600 -0.325 0.000 0.937 165 K CA -0.420 55.723 56.287 -0.239 0.000 0.826 165 K CB 2.639 35.036 32.500 -0.172 0.000 1.359 165 K HN -0.277 nan 8.250 nan 0.000 0.434 166 T N 2.801 117.195 114.554 -0.266 0.000 2.786 166 T HA 0.441 4.788 4.350 -0.004 0.000 0.283 166 T C -0.538 174.029 174.700 -0.221 0.000 0.992 166 T CA -0.692 61.249 62.100 -0.264 0.000 0.954 166 T CB 0.408 69.138 68.868 -0.230 0.000 0.934 166 T HN 0.253 nan 8.240 nan 0.000 0.440 167 L N 4.870 125.926 121.223 -0.278 0.000 2.282 167 L HA 0.432 4.769 4.340 -0.004 0.000 0.288 167 L C -2.269 174.453 176.870 -0.247 0.000 1.033 167 L CA -2.520 52.120 54.840 -0.333 0.000 0.807 167 L CB 1.194 42.827 42.059 -0.709 0.000 1.209 167 L HN 0.321 nan 8.230 nan 0.000 0.423 168 P HA 0.129 nan 4.420 nan 0.000 0.244 168 P C 0.413 177.697 177.300 -0.026 0.000 1.769 168 P CA -0.081 62.986 63.100 -0.055 0.000 1.102 168 P CB 0.870 32.561 31.700 -0.015 0.000 1.937 169 A N 1.816 124.572 122.820 -0.107 0.000 1.897 169 A HA -0.037 4.280 4.320 -0.004 0.000 0.215 169 A C 0.491 177.913 177.584 -0.270 0.000 1.181 169 A CA 1.474 53.437 52.037 -0.124 0.000 0.620 169 A CB -0.622 18.243 19.000 -0.225 0.000 0.821 169 A HN 0.434 nan 8.150 nan 0.000 0.443 170 H N -3.200 115.932 119.070 0.103 0.000 2.966 170 H HA 0.437 4.990 4.556 -0.005 0.000 0.330 170 H C 0.127 175.463 175.328 0.013 0.000 1.292 170 H CA -0.033 56.051 56.048 0.061 0.000 1.127 170 H CB 1.441 31.226 29.762 0.039 0.000 1.863 170 H HN 0.115 nan 8.280 nan 0.000 0.543 171 S N -0.155 115.632 115.700 0.146 0.000 2.664 171 S HA 0.337 4.804 4.470 -0.004 0.000 0.245 171 S C -0.394 174.207 174.600 0.002 0.000 1.019 171 S CA -0.334 57.895 58.200 0.050 0.000 0.996 171 S CB 0.067 63.284 63.200 0.029 0.000 0.878 171 S HN 0.479 nan 8.310 nan 0.000 0.493 172 D N 0.777 121.169 120.400 -0.013 0.000 2.639 172 D HA 0.410 5.048 4.640 -0.004 0.000 0.271 172 D C -3.246 172.926 176.300 -0.213 0.000 1.254 172 D CA -1.538 52.386 54.000 -0.126 0.000 0.810 172 D CB 1.613 42.352 40.800 -0.101 0.000 1.351 172 D HN -0.123 nan 8.370 nan 0.000 0.427 173 P HA -0.021 nan 4.420 nan 0.000 0.263 173 P C -0.354 176.727 177.300 -0.366 0.000 1.175 173 P CA 0.096 62.790 63.100 -0.677 0.000 0.761 173 P CB 0.459 31.097 31.700 -1.770 0.000 0.794 174 V N 3.509 123.302 119.914 -0.201 0.000 2.432 174 V HA 0.053 4.171 4.120 -0.004 0.000 0.271 174 V C 1.509 177.611 176.094 0.014 0.000 1.046 174 V CA 0.635 62.884 62.300 -0.085 0.000 0.945 174 V CB 0.646 32.496 31.823 0.045 0.000 0.992 174 V HN 0.683 nan 8.190 nan 0.000 0.471 175 S N 3.347 119.067 115.700 0.034 0.000 2.470 175 S HA 0.464 4.932 4.470 -0.004 0.000 0.222 175 S C 0.660 175.456 174.600 0.327 0.000 1.024 175 S CA 0.390 58.729 58.200 0.231 0.000 0.931 175 S CB 0.361 63.627 63.200 0.110 0.000 0.791 175 S HN 1.189 nan 8.310 nan 0.000 0.513 176 A N 0.773 123.667 122.820 0.124 0.000 2.574 176 A HA 0.697 5.015 4.320 -0.004 0.000 0.297 176 A C -0.991 176.614 177.584 0.035 0.000 1.062 176 A CA -0.505 51.558 52.037 0.043 0.000 0.686 176 A CB 1.614 20.496 19.000 -0.196 0.000 1.285 176 A HN 1.074 nan 8.150 nan 0.000 0.403 177 V N -0.528 119.433 119.914 0.078 0.000 2.888 177 V HA 0.856 4.973 4.120 -0.004 0.000 0.309 177 V C -0.742 175.463 176.094 0.184 0.000 1.114 177 V CA -0.451 61.898 62.300 0.081 0.000 0.940 177 V CB 1.667 33.525 31.823 0.058 0.000 1.021 177 V HN 1.206 nan 8.190 nan 0.000 0.426 178 H N 2.757 121.839 119.070 0.019 0.000 3.029 178 H HA 0.560 5.113 4.556 -0.005 0.000 0.358 178 H C -2.047 173.422 175.328 0.234 0.000 1.129 178 H CA -0.511 55.639 56.048 0.170 0.000 1.230 178 H CB 2.064 31.941 29.762 0.191 0.000 1.827 178 H HN 0.668 nan 8.280 nan 0.000 0.530 179 F N 3.245 123.169 119.950 -0.044 0.000 2.377 179 F HA 0.101 4.626 4.527 -0.004 0.000 0.328 179 F C 1.227 176.840 175.800 -0.313 0.000 1.094 179 F CA -0.288 57.680 58.000 -0.053 0.000 1.093 179 F CB 0.848 39.838 39.000 -0.018 0.000 1.214 179 F HN 0.618 nan 8.300 nan 0.000 0.518 180 N N 1.886 120.453 118.700 -0.222 0.000 2.328 180 N HA 0.128 4.865 4.740 -0.004 0.000 0.277 180 N C 1.029 176.387 175.510 -0.254 0.000 1.286 180 N CA -0.305 52.350 53.050 -0.658 0.000 0.949 180 N CB 0.170 37.961 38.487 -1.160 0.000 1.136 180 N HN 0.633 nan 8.380 nan 0.000 0.550 181 R N -0.797 119.564 120.500 -0.233 0.000 2.081 181 R HA -0.143 4.194 4.340 -0.004 0.000 0.235 181 R C 0.510 176.764 176.300 -0.077 0.000 1.131 181 R CA 2.118 58.156 56.100 -0.103 0.000 0.960 181 R CB -0.292 29.954 30.300 -0.090 0.000 0.856 181 R HN 0.809 nan 8.270 nan 0.000 0.436 182 D N -2.096 118.251 120.400 -0.089 0.000 2.349 182 D HA 0.065 4.702 4.640 -0.004 0.000 0.214 182 D C 1.004 177.270 176.300 -0.058 0.000 1.063 182 D CA 0.788 54.752 54.000 -0.061 0.000 0.847 182 D CB 0.389 41.160 40.800 -0.048 0.000 0.933 182 D HN 0.352 nan 8.370 nan 0.000 0.513 183 G N 0.561 109.328 108.800 -0.055 0.000 2.162 183 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.260 183 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.260 183 G C 1.128 176.087 174.900 0.097 0.000 0.976 183 G CA 0.911 45.998 45.100 -0.021 0.000 0.655 183 G HN 0.671 nan 8.290 nan 0.000 0.533 184 S N -1.056 114.676 115.700 0.053 0.000 2.489 184 S HA 0.501 4.968 4.470 -0.004 0.000 0.228 184 S C 0.854 175.530 174.600 0.128 0.000 0.995 184 S CA 0.710 58.957 58.200 0.079 0.000 0.934 184 S CB 0.261 63.482 63.200 0.034 0.000 0.771 184 S HN 0.644 nan 8.310 nan 0.000 0.522 185 L N 0.790 122.088 121.223 0.125 0.000 2.388 185 L HA 0.648 4.986 4.340 -0.004 0.000 0.264 185 L C -0.961 176.053 176.870 0.239 0.000 0.998 185 L CA -0.931 54.004 54.840 0.157 0.000 0.817 185 L CB 2.123 44.230 42.059 0.080 0.000 1.338 185 L HN 0.094 nan 8.230 nan 0.000 0.414 186 I N 2.020 122.746 120.570 0.260 0.000 2.474 186 I HA 0.465 4.632 4.170 -0.004 0.000 0.294 186 I C -0.628 175.687 176.117 0.330 0.000 1.005 186 I CA -0.850 60.558 61.300 0.180 0.000 1.113 186 I CB 2.428 40.371 38.000 -0.095 0.000 1.289 186 I HN 0.209 nan 8.210 nan 0.000 0.436 187 V N 5.812 125.833 119.914 0.179 0.000 2.513 187 V HA 0.704 4.821 4.120 -0.004 0.000 0.299 187 V C -0.262 175.861 176.094 0.048 0.000 1.035 187 V CA -0.010 62.239 62.300 -0.084 0.000 0.889 187 V CB 1.884 33.282 31.823 -0.707 0.000 0.988 187 V HN 0.876 nan 8.190 nan 0.000 0.440 188 S N 4.396 120.201 115.700 0.174 0.000 2.568 188 S HA 0.888 5.355 4.470 -0.004 0.000 0.293 188 S C -0.529 174.143 174.600 0.120 0.000 1.089 188 S CA -0.318 58.007 58.200 0.207 0.000 0.945 188 S CB 1.913 65.372 63.200 0.431 0.000 1.077 188 S HN 1.328 nan 8.310 nan 0.000 0.485 189 S N 0.396 116.067 115.700 -0.048 0.000 2.599 189 S HA 0.896 5.364 4.470 -0.004 0.000 0.294 189 S C -0.599 173.766 174.600 -0.391 0.000 1.094 189 S CA -0.686 57.391 58.200 -0.205 0.000 0.931 189 S CB 1.623 64.717 63.200 -0.178 0.000 1.093 189 S HN 1.281 nan 8.310 nan 0.000 0.488 190 S N -0.438 114.983 115.700 -0.465 0.000 2.570 190 S HA 0.505 4.973 4.470 -0.004 0.000 0.270 190 S C -0.499 173.967 174.600 -0.225 0.000 1.149 190 S CA -0.592 57.349 58.200 -0.431 0.000 0.837 190 S CB 0.590 63.284 63.200 -0.844 0.000 1.124 190 S HN 0.658 nan 8.310 nan 0.000 0.465 191 Y N 1.782 121.899 120.300 -0.305 0.000 2.384 191 Y HA -0.107 4.440 4.550 -0.004 0.000 0.289 191 Y C 2.123 177.918 175.900 -0.175 0.000 1.152 191 Y CA 1.971 59.929 58.100 -0.235 0.000 1.258 191 Y CB -0.302 37.987 38.460 -0.285 0.000 0.979 191 Y HN 0.817 nan 8.280 nan 0.000 0.549 192 D N -1.243 119.136 120.400 -0.035 0.000 2.384 192 D HA -0.036 4.602 4.640 -0.004 0.000 0.222 192 D C 1.856 178.134 176.300 -0.037 0.000 0.976 192 D CA 1.065 55.053 54.000 -0.020 0.000 0.915 192 D CB -0.590 40.224 40.800 0.024 0.000 0.896 192 D HN 0.320 nan 8.370 nan 0.000 0.523 193 G N -0.529 108.221 108.800 -0.083 0.000 2.141 193 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.242 193 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.242 193 G C -0.050 174.796 174.900 -0.091 0.000 0.982 193 G CA 0.305 45.351 45.100 -0.091 0.000 0.662 193 G HN 0.426 nan 8.290 nan 0.000 0.527 194 L N -0.555 120.623 121.223 -0.075 0.000 2.330 194 L HA 0.720 5.058 4.340 -0.004 0.000 0.271 194 L C 0.287 177.119 176.870 -0.063 0.000 1.013 194 L CA -1.173 53.639 54.840 -0.048 0.000 0.816 194 L CB 2.129 44.233 42.059 0.075 0.000 1.287 194 L HN 0.168 nan 8.230 nan 0.000 0.435 195 C N 1.310 120.542 119.300 -0.113 0.000 2.456 195 C HA 0.653 5.111 4.460 -0.004 0.000 0.325 195 C C 0.044 174.969 174.990 -0.110 0.000 1.217 195 C CA -0.627 58.327 59.018 -0.107 0.000 1.687 195 C CB 1.643 29.234 27.740 -0.248 0.000 2.270 195 C HN 0.763 nan 8.230 nan 0.000 0.499 196 R N 2.418 122.880 120.500 -0.063 0.000 2.686 196 R HA 0.679 5.017 4.340 -0.004 0.000 0.283 196 R C -1.239 174.794 176.300 -0.445 0.000 0.978 196 R CA -0.632 55.263 56.100 -0.342 0.000 0.897 196 R CB 1.486 31.451 30.300 -0.558 0.000 1.192 196 R HN 0.512 nan 8.270 nan 0.000 0.457 197 I N 2.133 122.356 120.570 -0.578 0.000 2.354 197 I HA 0.334 4.501 4.170 -0.004 0.000 0.292 197 I C -0.788 175.040 176.117 -0.481 0.000 0.989 197 I CA -0.732 60.335 61.300 -0.388 0.000 1.188 197 I CB 1.061 38.895 38.000 -0.276 0.000 1.342 197 I HN 0.525 nan 8.210 nan 0.000 0.457 198 W N 3.614 124.901 121.300 -0.022 0.000 2.702 198 W HA 0.339 4.995 4.660 -0.007 0.000 0.331 198 W C -0.097 176.435 176.519 0.022 0.000 1.049 198 W CA -0.701 56.635 57.345 -0.015 0.000 1.230 198 W CB 0.920 30.355 29.460 -0.041 0.000 1.408 198 W HN 0.417 nan 8.180 nan 0.000 0.492 199 D N 1.083 121.628 120.400 0.242 0.000 2.343 199 D HA 0.126 4.763 4.640 -0.004 0.000 0.255 199 D C 1.134 177.545 176.300 0.185 0.000 1.187 199 D CA 0.557 54.663 54.000 0.176 0.000 0.875 199 D CB 1.335 42.207 40.800 0.120 0.000 1.136 199 D HN 0.335 nan 8.370 nan 0.000 0.469 200 T N 2.958 117.624 114.554 0.186 0.000 2.684 200 T HA -0.191 4.156 4.350 -0.004 0.000 0.267 200 T C 1.823 176.605 174.700 0.137 0.000 1.036 200 T CA 1.587 63.808 62.100 0.202 0.000 1.148 200 T CB -0.284 68.770 68.868 0.310 0.000 0.863 200 T HN 0.585 nan 8.240 nan 0.000 0.436 201 A N 1.632 124.518 122.820 0.109 0.000 1.873 201 A HA -0.080 4.238 4.320 -0.004 0.000 0.215 201 A C 2.551 180.169 177.584 0.058 0.000 1.186 201 A CA 2.154 54.234 52.037 0.073 0.000 0.616 201 A CB -0.677 18.358 19.000 0.058 0.000 0.823 201 A HN 0.606 nan 8.150 nan 0.000 0.442 202 S N -2.537 113.203 115.700 0.067 0.000 2.486 202 S HA 0.378 4.846 4.470 -0.004 0.000 0.220 202 S C 1.519 176.157 174.600 0.063 0.000 1.011 202 S CA 1.150 59.384 58.200 0.056 0.000 0.921 202 S CB -0.148 63.086 63.200 0.057 0.000 0.785 202 S HN 1.944 nan 8.310 nan 0.000 0.517 203 G N 1.045 109.900 108.800 0.091 0.000 2.155 203 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.257 203 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.257 203 G C -0.172 174.863 174.900 0.226 0.000 0.983 203 G CA 0.164 45.325 45.100 0.101 0.000 0.676 203 G HN 0.520 nan 8.290 nan 0.000 0.528 204 Q N -0.368 119.554 119.800 0.203 0.000 2.288 204 Q HA 0.410 4.747 4.340 -0.004 0.000 0.254 204 Q C 0.695 176.811 176.000 0.194 0.000 0.932 204 Q CA -0.643 55.269 55.803 0.181 0.000 0.902 204 Q CB 1.309 30.099 28.738 0.086 0.000 1.203 204 Q HN 0.439 nan 8.270 nan 0.000 0.415 205 C N 4.965 124.294 119.300 0.049 0.000 2.627 205 C HA 0.193 4.650 4.460 -0.004 0.000 0.404 205 C C 1.701 176.538 174.990 -0.256 0.000 1.340 205 C CA -0.276 58.489 59.018 -0.423 0.000 1.758 205 C CB -1.221 26.070 27.740 -0.748 0.000 2.501 205 C HN 0.877 nan 8.230 nan 0.000 0.588 206 L N 3.211 124.289 121.223 -0.243 0.000 2.298 206 L HA 0.232 4.570 4.340 -0.004 0.000 0.209 206 L C 0.643 177.435 176.870 -0.131 0.000 1.084 206 L CA 0.753 55.523 54.840 -0.117 0.000 0.816 206 L CB -0.318 41.725 42.059 -0.026 0.000 0.967 206 L HN 0.567 nan 8.230 nan 0.000 0.460 207 K N -0.373 119.890 120.400 -0.230 0.000 2.561 207 K HA 0.302 4.620 4.320 -0.004 0.000 0.254 207 K C -1.288 175.149 176.600 -0.271 0.000 0.942 207 K CA -0.164 56.020 56.287 -0.171 0.000 0.818 207 K CB 1.773 34.253 32.500 -0.033 0.000 1.306 207 K HN -0.275 nan 8.250 nan 0.000 0.435 208 T N 4.261 118.684 114.554 -0.219 0.000 2.770 208 T HA 0.447 4.794 4.350 -0.004 0.000 0.283 208 T C -0.492 174.098 174.700 -0.183 0.000 0.988 208 T CA -0.610 61.357 62.100 -0.222 0.000 0.957 208 T CB 0.384 69.137 68.868 -0.193 0.000 0.930 208 T HN 0.342 nan 8.240 nan 0.000 0.443 209 L N 4.325 125.410 121.223 -0.231 0.000 2.257 209 L HA 0.609 4.946 4.340 -0.004 0.000 0.290 209 L C -0.541 176.140 176.870 -0.315 0.000 1.044 209 L CA -0.783 53.868 54.840 -0.314 0.000 0.810 209 L CB 0.989 42.746 42.059 -0.503 0.000 1.193 209 L HN 0.564 nan 8.230 nan 0.000 0.425 210 I N 2.867 123.291 120.570 -0.244 0.000 2.533 210 I HA 0.412 4.580 4.170 -0.004 0.000 0.290 210 I C -0.717 175.337 176.117 -0.104 0.000 1.056 210 I CA -0.110 61.095 61.300 -0.158 0.000 1.057 210 I CB 1.862 39.806 38.000 -0.093 0.000 1.240 210 I HN 0.388 nan 8.210 nan 0.000 0.423 211 D N 3.573 123.938 120.400 -0.059 0.000 2.387 211 D HA 0.240 4.877 4.640 -0.004 0.000 0.255 211 D C 0.520 176.836 176.300 0.027 0.000 1.081 211 D CA -0.104 53.924 54.000 0.047 0.000 0.994 211 D CB 1.597 42.468 40.800 0.120 0.000 1.127 211 D HN 0.660 nan 8.370 nan 0.000 0.513 212 D N -0.685 119.742 120.400 0.044 0.000 2.123 212 D HA -0.135 4.503 4.640 -0.004 0.000 0.196 212 D C 0.175 176.483 176.300 0.014 0.000 0.992 212 D CA 0.966 54.980 54.000 0.024 0.000 0.833 212 D CB -0.055 40.761 40.800 0.026 0.000 0.954 212 D HN 0.207 nan 8.370 nan 0.000 0.455 213 D N -0.235 120.177 120.400 0.019 0.000 2.192 213 D HA 0.246 4.884 4.640 -0.004 0.000 0.246 213 D C -0.950 175.352 176.300 0.004 0.000 1.042 213 D CA -0.915 53.090 54.000 0.008 0.000 0.847 213 D CB 0.613 41.418 40.800 0.008 0.000 1.186 213 D HN 0.046 nan 8.370 nan 0.000 0.461 214 N N 3.330 122.023 118.700 -0.011 0.000 2.918 214 N HA 0.297 5.034 4.740 -0.004 0.000 0.270 214 N C -2.746 172.742 175.510 -0.037 0.000 1.536 214 N CA -1.421 51.614 53.050 -0.025 0.000 0.877 214 N CB 0.699 39.166 38.487 -0.034 0.000 1.190 214 N HN 0.155 nan 8.380 nan 0.000 0.492 215 P HA 0.307 nan 4.420 nan 0.000 0.272 215 P C -2.698 174.542 177.300 -0.100 0.000 1.230 215 P CA -1.031 62.034 63.100 -0.059 0.000 0.788 215 P CB -0.170 31.501 31.700 -0.049 0.000 0.949 216 P HA -0.035 nan 4.420 nan 0.000 0.262 216 P C -0.435 176.700 177.300 -0.276 0.000 1.182 216 P CA 0.403 63.340 63.100 -0.272 0.000 0.761 216 P CB 0.081 31.505 31.700 -0.459 0.000 0.795 217 V N 3.390 123.146 119.914 -0.263 0.000 2.368 217 V HA 0.071 4.188 4.120 -0.004 0.000 0.266 217 V C 1.351 177.297 176.094 -0.246 0.000 1.045 217 V CA 0.400 62.581 62.300 -0.199 0.000 0.899 217 V CB 0.493 32.217 31.823 -0.166 0.000 1.006 217 V HN 0.646 nan 8.190 nan 0.000 0.470 218 S N 3.624 119.225 115.700 -0.166 0.000 2.535 218 S HA 0.315 4.783 4.470 -0.004 0.000 0.214 218 S C -0.137 174.530 174.600 0.112 0.000 0.980 218 S CA -0.086 58.047 58.200 -0.113 0.000 0.907 218 S CB 0.064 63.206 63.200 -0.095 0.000 0.790 218 S HN 0.633 nan 8.310 nan 0.000 0.510 219 F N -0.204 119.695 119.950 -0.085 0.000 2.708 219 F HA 0.632 5.157 4.527 -0.004 0.000 0.309 219 F C -1.914 173.865 175.800 -0.036 0.000 1.120 219 F CA -0.903 57.054 58.000 -0.072 0.000 0.978 219 F CB 1.526 40.471 39.000 -0.091 0.000 1.283 219 F HN -0.094 nan 8.300 nan 0.000 0.439 220 V N 5.369 124.610 119.914 -1.122 0.000 2.969 220 V HA 0.752 4.869 4.120 -0.004 0.000 0.304 220 V C -1.936 173.607 176.094 -0.919 0.000 1.192 220 V CA -0.422 61.423 62.300 -0.757 0.000 0.962 220 V CB 2.328 33.936 31.823 -0.358 0.000 1.045 220 V HN 1.013 nan 8.190 nan 0.000 0.428 221 K N 4.025 124.181 120.400 -0.407 0.000 2.556 221 K HA 0.569 4.886 4.320 -0.004 0.000 0.274 221 K C -1.668 175.064 176.600 0.220 0.000 0.966 221 K CA -0.763 55.450 56.287 -0.124 0.000 0.865 221 K CB 1.714 34.100 32.500 -0.190 0.000 1.444 221 K HN 0.339 nan 8.250 nan 0.000 0.433 222 F N 1.895 122.154 119.950 0.516 0.000 2.450 222 F HA 0.128 4.652 4.527 -0.005 0.000 0.339 222 F C 1.150 177.095 175.800 0.243 0.000 1.146 222 F CA 0.387 58.615 58.000 0.380 0.000 1.267 222 F CB 1.132 40.315 39.000 0.304 0.000 1.178 222 F HN 0.657 nan 8.300 nan 0.000 0.585 223 S N 2.384 118.209 115.700 0.209 0.000 2.593 223 S HA 0.197 4.665 4.470 -0.004 0.000 0.269 223 S C -1.956 172.525 174.600 -0.198 0.000 1.334 223 S CA -1.054 56.824 58.200 -0.537 0.000 1.015 223 S CB 0.932 63.967 63.200 -0.276 0.000 0.912 223 S HN 0.385 nan 8.310 nan 0.000 0.541 224 P HA -0.109 nan 4.420 nan 0.000 0.217 224 P C 0.524 177.790 177.300 -0.056 0.000 1.148 224 P CA 1.265 64.320 63.100 -0.077 0.000 0.828 224 P CB -0.228 31.433 31.700 -0.064 0.000 0.783 225 N N -1.292 117.357 118.700 -0.085 0.000 2.331 225 N HA 0.008 4.746 4.740 -0.004 0.000 0.180 225 N C 1.579 177.038 175.510 -0.086 0.000 1.019 225 N CA 1.453 54.453 53.050 -0.083 0.000 0.881 225 N CB -1.027 37.391 38.487 -0.116 0.000 0.972 225 N HN 0.198 nan 8.380 nan 0.000 0.435 226 G N -0.742 108.034 108.800 -0.041 0.000 2.205 226 G HA2 -0.396 3.561 3.960 -0.004 0.000 0.261 226 G HA3 -0.396 3.561 3.960 -0.004 0.000 0.261 226 G C 1.216 176.199 174.900 0.138 0.000 0.980 226 G CA 1.131 46.222 45.100 -0.016 0.000 0.632 226 G HN 0.733 nan 8.290 nan 0.000 0.533 227 K N -1.130 119.217 120.400 -0.088 0.000 2.186 227 K HA 0.522 4.840 4.320 -0.004 0.000 0.202 227 K C 0.798 177.259 176.600 -0.232 0.000 1.052 227 K CA 1.522 57.598 56.287 -0.353 0.000 0.965 227 K CB -0.135 nan 32.500 nan 0.000 0.746 227 K HN 0.733 nan 8.250 nan 0.000 0.457 228 Y N -0.385 120.141 120.300 0.375 0.000 2.536 228 Y HA 0.572 5.119 4.550 -0.005 0.000 0.347 228 Y C 0.117 176.334 175.900 0.527 0.000 1.000 228 Y CA -2.879 55.480 58.100 0.432 0.000 1.051 228 Y CB 1.565 40.215 38.460 0.317 0.000 1.259 228 Y HN 0.177 nan 8.280 nan 0.000 0.468 229 I N 1.626 122.583 120.570 0.645 0.000 2.493 229 I HA 0.564 4.731 4.170 -0.004 0.000 0.298 229 I C -1.444 174.960 176.117 0.477 0.000 0.998 229 I CA -1.172 60.357 61.300 0.382 0.000 1.137 229 I CB 1.581 39.558 38.000 -0.038 0.000 1.310 229 I HN 0.587 nan 8.210 nan 0.000 0.445 230 L N 6.056 127.552 121.223 0.455 0.000 2.257 230 L HA 0.767 5.104 4.340 -0.004 0.000 0.290 230 L C -0.212 176.790 176.870 0.221 0.000 1.044 230 L CA 0.040 55.083 54.840 0.339 0.000 0.810 230 L CB 0.708 42.875 42.059 0.179 0.000 1.193 230 L HN 0.855 nan 8.230 nan 0.000 0.425 231 A N 4.808 127.783 122.820 0.258 0.000 2.318 231 A HA 0.886 5.203 4.320 -0.004 0.000 0.317 231 A C -0.507 177.194 177.584 0.195 0.000 1.159 231 A CA -0.205 51.938 52.037 0.178 0.000 0.799 231 A CB 1.087 20.180 19.000 0.155 0.000 1.194 231 A HN 0.977 nan 8.150 nan 0.000 0.479 232 A N 2.357 125.291 122.820 0.189 0.000 2.292 232 A HA 0.761 5.078 4.320 -0.004 0.000 0.319 232 A C 0.365 177.997 177.584 0.080 0.000 1.206 232 A CA -0.006 52.131 52.037 0.166 0.000 0.835 232 A CB 0.244 19.377 19.000 0.221 0.000 1.164 232 A HN 1.358 nan 8.150 nan 0.000 0.505 233 T N 0.277 114.865 114.554 0.056 0.000 2.885 233 T HA 0.524 4.871 4.350 -0.004 0.000 0.285 233 T C 0.356 175.035 174.700 -0.035 0.000 1.019 233 T CA -0.681 61.411 62.100 -0.012 0.000 1.010 233 T CB 0.991 69.861 68.868 0.003 0.000 1.022 233 T HN 0.366 nan 8.240 nan 0.000 0.466 234 L N 1.612 122.782 121.223 -0.089 0.000 2.762 234 L HA 0.128 4.466 4.340 -0.004 0.000 0.250 234 L C 0.721 177.547 176.870 -0.073 0.000 1.160 234 L CA 0.083 54.870 54.840 -0.090 0.000 0.951 234 L CB -0.800 41.181 42.059 -0.132 0.000 1.148 234 L HN 0.739 nan 8.230 nan 0.000 0.424 235 D N -1.657 118.708 120.400 -0.059 0.000 2.722 235 D HA -0.020 4.617 4.640 -0.004 0.000 0.239 235 D C 0.131 176.383 176.300 -0.080 0.000 1.249 235 D CA -0.554 53.412 54.000 -0.056 0.000 0.830 235 D CB -0.449 40.330 40.800 -0.034 0.000 1.025 235 D HN 0.105 nan 8.370 nan 0.000 0.486 236 N N -0.116 118.505 118.700 -0.131 0.000 2.721 236 N HA -0.145 4.592 4.740 -0.004 0.000 0.249 236 N C -0.873 174.509 175.510 -0.214 0.000 1.072 236 N CA 1.049 53.925 53.050 -0.290 0.000 0.710 236 N CB -1.590 36.734 38.487 -0.272 0.000 0.993 236 N HN 0.340 nan 8.380 nan 0.000 0.547 237 T N 0.741 115.281 114.554 -0.023 0.000 2.928 237 T HA 0.584 4.932 4.350 -0.004 0.000 0.296 237 T C 0.253 175.023 174.700 0.117 0.000 1.000 237 T CA -0.540 61.602 62.100 0.071 0.000 0.989 237 T CB 2.232 71.106 68.868 0.011 0.000 1.005 237 T HN 0.055 nan 8.240 nan 0.000 0.442 238 L N 2.665 123.940 121.223 0.087 0.000 2.352 238 L HA 0.704 5.041 4.340 -0.004 0.000 0.269 238 L C 0.022 176.899 176.870 0.013 0.000 1.034 238 L CA -0.716 54.149 54.840 0.041 0.000 0.806 238 L CB 1.351 43.343 42.059 -0.112 0.000 1.244 238 L HN 0.418 nan 8.230 nan 0.000 0.447 239 K N 2.179 122.629 120.400 0.083 0.000 2.565 239 K HA 0.396 4.714 4.320 -0.004 0.000 0.251 239 K C -1.765 174.870 176.600 0.059 0.000 0.956 239 K CA -0.734 55.526 56.287 -0.045 0.000 0.809 239 K CB 2.343 34.851 32.500 0.014 0.000 1.267 239 K HN 0.202 nan 8.250 nan 0.000 0.438 240 L N 3.811 124.990 121.223 -0.073 0.000 2.260 240 L HA 0.439 4.777 4.340 -0.004 0.000 0.289 240 L C -1.577 175.230 176.870 -0.105 0.000 1.057 240 L CA 0.039 54.919 54.840 0.067 0.000 0.811 240 L CB 0.133 42.243 42.059 0.086 0.000 1.184 240 L HN 0.480 nan 8.230 nan 0.000 0.429 241 W N 3.709 125.091 121.300 0.136 0.000 2.478 241 W HA 0.315 4.974 4.660 -0.003 0.000 0.318 241 W C -0.011 176.672 176.519 0.273 0.000 1.062 241 W CA -0.635 56.796 57.345 0.144 0.000 1.210 241 W CB 0.977 30.526 29.460 0.149 0.000 1.325 241 W HN 0.423 nan 8.180 nan 0.000 0.496 242 D N 2.882 123.528 120.400 0.409 0.000 2.374 242 D HA -0.039 4.599 4.640 -0.004 0.000 0.240 242 D C 0.710 177.175 176.300 0.276 0.000 1.229 242 D CA -0.192 54.046 54.000 0.398 0.000 0.895 242 D CB 0.364 41.334 40.800 0.284 0.000 1.046 242 D HN 0.467 nan 8.370 nan 0.000 0.498 243 Y N 1.684 122.166 120.300 0.303 0.000 2.516 243 Y HA 0.038 4.585 4.550 -0.004 0.000 0.291 243 Y C 1.941 177.912 175.900 0.118 0.000 1.131 243 Y CA 0.049 58.256 58.100 0.179 0.000 1.281 243 Y CB -0.405 38.117 38.460 0.103 0.000 1.013 243 Y HN 0.147 nan 8.280 nan 0.000 0.554 244 S N 0.648 116.181 115.700 -0.279 0.000 2.368 244 S HA -0.139 4.329 4.470 -0.004 0.000 0.225 244 S C 1.558 176.158 174.600 0.000 0.000 1.030 244 S CA 1.761 59.887 58.200 -0.123 0.000 0.999 244 S CB -0.188 62.884 63.200 -0.214 0.000 0.844 244 S HN 0.391 nan 8.310 nan 0.000 0.459 245 K N 0.582 120.997 120.400 0.025 0.000 2.404 245 K HA 0.289 4.606 4.320 -0.004 0.000 0.194 245 K C 0.997 177.664 176.600 0.111 0.000 1.023 245 K CA 0.415 56.738 56.287 0.061 0.000 1.094 245 K CB -0.088 32.447 32.500 0.058 0.000 0.841 245 K HN 0.316 nan 8.250 nan 0.000 0.523 246 G N 1.946 110.842 108.800 0.160 0.000 2.341 246 G HA2 -0.355 3.602 3.960 -0.004 0.000 0.292 246 G HA3 -0.355 3.602 3.960 -0.004 0.000 0.292 246 G C -0.323 174.805 174.900 0.379 0.000 1.021 246 G CA 0.501 45.743 45.100 0.237 0.000 0.905 246 G HN 0.283 nan 8.290 nan 0.000 0.508 247 K N -0.416 120.189 120.400 0.341 0.000 2.235 247 K HA 0.486 4.803 4.320 -0.004 0.000 0.266 247 K C 0.243 176.868 176.600 0.042 0.000 0.980 247 K CA -0.831 55.566 56.287 0.184 0.000 0.849 247 K CB 1.083 33.631 32.500 0.079 0.000 1.098 247 K HN 0.222 nan 8.250 nan 0.000 0.445 248 C N 6.539 125.604 119.300 -0.391 0.000 2.482 248 C HA 0.277 4.734 4.460 -0.004 0.000 0.378 248 C C 1.468 176.176 174.990 -0.470 0.000 1.284 248 C CA -0.528 57.961 59.018 -0.882 0.000 1.826 248 C CB -1.234 25.649 27.740 -1.428 0.000 2.473 248 C HN 0.960 nan 8.230 nan 0.000 0.562 249 L N 4.310 125.291 121.223 -0.403 0.000 2.221 249 L HA 0.252 4.590 4.340 -0.004 0.000 0.202 249 L C 0.929 177.610 176.870 -0.315 0.000 1.074 249 L CA 0.870 55.528 54.840 -0.303 0.000 0.795 249 L CB -0.405 41.468 42.059 -0.310 0.000 0.960 249 L HN 0.573 nan 8.230 nan 0.000 0.458 250 K N 0.620 120.787 120.400 -0.388 0.000 2.469 250 K HA 0.456 4.774 4.320 -0.004 0.000 0.254 250 K C -0.712 175.469 176.600 -0.697 0.000 0.939 250 K CA -0.290 55.699 56.287 -0.497 0.000 0.812 250 K CB 2.497 34.736 32.500 -0.434 0.000 1.301 250 K HN -0.053 nan 8.250 nan 0.000 0.433 251 T N -1.162 112.918 114.554 -0.791 0.000 2.887 251 T HA 0.697 5.044 4.350 -0.004 0.000 0.288 251 T C -1.063 173.014 174.700 -1.039 0.000 1.021 251 T CA -0.621 61.033 62.100 -0.743 0.000 1.000 251 T CB 0.658 69.290 68.868 -0.393 0.000 1.034 251 T HN 0.380 nan 8.240 nan 0.000 0.467 252 Y N 1.350 121.406 120.300 -0.407 0.000 2.338 252 Y HA 0.634 5.182 4.550 -0.005 0.000 0.333 252 Y C 0.752 176.398 175.900 -0.423 0.000 0.968 252 Y CA -0.718 56.925 58.100 -0.761 0.000 1.123 252 Y CB 2.211 39.758 38.460 -1.520 0.000 1.165 252 Y HN 1.120 nan 8.280 nan 0.000 0.452 253 T N -1.709 112.896 114.554 0.085 0.000 2.812 253 T HA 0.753 5.100 4.350 -0.004 0.000 0.294 253 T C 0.528 175.570 174.700 0.569 0.000 1.159 253 T CA -0.403 61.898 62.100 0.336 0.000 1.008 253 T CB 1.781 70.728 68.868 0.131 0.000 1.289 253 T HN 1.120 nan 8.240 nan 0.000 0.514 254 G N 0.503 109.526 108.800 0.372 0.000 2.316 254 G HA2 -0.078 3.879 3.960 -0.004 0.000 0.203 254 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.203 254 G C 0.124 175.078 174.900 0.090 0.000 0.999 254 G CA 0.145 45.415 45.100 0.282 0.000 0.649 254 G HN 1.437 nan 8.290 nan 0.000 0.489 255 H N 0.761 119.662 119.070 -0.282 0.000 2.495 255 H HA 0.739 5.292 4.556 -0.005 0.000 0.350 255 H C -0.252 174.935 175.328 -0.235 0.000 1.202 255 H CA -0.156 55.459 56.048 -0.723 0.000 1.322 255 H CB 1.233 30.508 29.762 -0.812 0.000 1.544 255 H HN 0.286 nan 8.280 nan 0.000 0.565 256 K N 1.122 121.360 120.400 -0.270 0.000 2.211 256 K HA 0.192 4.510 4.320 -0.004 0.000 0.275 256 K C -0.959 175.540 176.600 -0.168 0.000 1.024 256 K CA -0.536 55.630 56.287 -0.203 0.000 0.887 256 K CB 0.392 32.860 32.500 -0.052 0.000 1.084 256 K HN 0.683 nan 8.250 nan 0.000 0.463 257 N N 3.387 121.970 118.700 -0.195 0.000 2.969 257 N HA 0.021 4.758 4.740 -0.004 0.000 0.230 257 N C -1.157 174.315 175.510 -0.063 0.000 1.397 257 N CA -0.304 52.705 53.050 -0.068 0.000 0.762 257 N CB 0.747 39.222 38.487 -0.020 0.000 1.495 257 N HN 0.799 nan 8.380 nan 0.000 0.583 258 E N 0.488 120.670 120.200 -0.030 0.000 2.676 258 E HA 0.323 4.670 4.350 -0.004 0.000 0.225 258 E C 0.127 176.686 176.600 -0.068 0.000 0.944 258 E CA -0.148 56.221 56.400 -0.051 0.000 1.156 258 E CB 0.528 30.199 29.700 -0.048 0.000 1.117 258 E HN 0.259 nan 8.360 nan 0.000 0.523 259 K N -0.538 119.815 120.400 -0.079 0.000 2.711 259 K HA 0.214 4.531 4.320 -0.004 0.000 0.197 259 K C -0.641 175.747 176.600 -0.353 0.000 1.535 259 K CA 0.063 56.197 56.287 -0.255 0.000 1.170 259 K CB 0.764 33.007 32.500 -0.428 0.000 1.596 259 K HN -0.070 nan 8.250 nan 0.000 0.584 260 Y N 0.177 120.519 120.300 0.069 0.000 2.468 260 Y HA 0.268 4.816 4.550 -0.004 0.000 0.342 260 Y C -0.049 175.909 175.900 0.096 0.000 1.021 260 Y CA -1.386 56.779 58.100 0.108 0.000 1.079 260 Y CB 1.276 39.785 38.460 0.081 0.000 1.226 260 Y HN -0.083 nan 8.280 nan 0.000 0.460 261 C N 4.816 124.313 119.300 0.328 0.000 2.423 261 C HA 0.297 4.754 4.460 -0.004 0.000 0.378 261 C C 0.381 175.407 174.990 0.060 0.000 1.068 261 C CA -0.747 58.406 59.018 0.224 0.000 1.371 261 C CB -2.755 25.251 27.740 0.443 0.000 1.856 261 C HN 0.446 nan 8.230 nan 0.000 0.523 262 I N 3.616 124.201 120.570 0.025 0.000 2.325 262 I HA 0.262 4.430 4.170 -0.004 0.000 0.291 262 I C 0.285 176.211 176.117 -0.319 0.000 1.019 262 I CA -0.222 61.048 61.300 -0.050 0.000 1.302 262 I CB 0.452 38.478 38.000 0.042 0.000 1.401 262 I HN 0.394 nan 8.210 nan 0.000 0.485 263 F N 4.817 124.509 119.950 -0.431 0.000 2.602 263 F HA 0.254 4.779 4.527 -0.004 0.000 0.367 263 F C 0.931 176.213 175.800 -0.864 0.000 1.126 263 F CA 0.360 57.764 58.000 -0.993 0.000 1.321 263 F CB 0.367 39.081 39.000 -0.477 0.000 1.094 263 F HN 0.497 nan 8.300 nan 0.000 0.594 264 A N 3.404 125.596 122.820 -1.047 0.000 2.479 264 A HA 0.788 5.106 4.320 -0.004 0.000 0.296 264 A C -0.988 176.577 177.584 -0.031 0.000 1.121 264 A CA -0.894 50.960 52.037 -0.304 0.000 0.743 264 A CB 1.559 20.461 19.000 -0.165 0.000 1.323 264 A HN 0.775 nan 8.150 nan 0.000 0.415 265 N N -0.366 118.323 118.700 -0.018 0.000 2.396 265 N HA 0.449 5.186 4.740 -0.004 0.000 0.275 265 N C -1.868 173.607 175.510 -0.058 0.000 1.218 265 N CA -0.378 52.726 53.050 0.090 0.000 0.812 265 N CB 1.551 40.136 38.487 0.164 0.000 1.592 265 N HN 0.443 nan 8.380 nan 0.000 0.480 266 F N 0.869 120.923 119.950 0.175 0.000 2.404 266 F HA 0.216 4.740 4.527 -0.005 0.000 0.358 266 F C 1.272 177.171 175.800 0.165 0.000 1.120 266 F CA -0.490 57.605 58.000 0.159 0.000 1.144 266 F CB 1.146 40.245 39.000 0.166 0.000 1.133 266 F HN 0.256 nan 8.300 nan 0.000 0.495 267 S N 3.161 119.052 115.700 0.318 0.000 2.465 267 S HA 0.399 4.867 4.470 -0.004 0.000 0.279 267 S C 0.483 175.192 174.600 0.182 0.000 1.201 267 S CA -0.625 57.755 58.200 0.300 0.000 1.053 267 S CB 0.709 64.180 63.200 0.453 0.000 0.953 267 S HN 0.608 nan 8.310 nan 0.000 0.488 268 V N 2.695 122.699 119.914 0.151 0.000 3.432 268 V HA 0.216 4.333 4.120 -0.004 0.000 0.298 268 V C 1.500 177.621 176.094 0.045 0.000 1.464 268 V CA 0.555 62.896 62.300 0.068 0.000 1.046 268 V CB -0.546 31.329 31.823 0.088 0.000 0.887 268 V HN 0.839 nan 8.190 nan 0.000 0.441 269 T N -1.958 112.649 114.554 0.089 0.000 2.942 269 T HA 0.341 4.688 4.350 -0.004 0.000 0.265 269 T C 1.300 176.036 174.700 0.061 0.000 1.062 269 T CA 1.343 63.494 62.100 0.086 0.000 1.139 269 T CB 0.093 69.038 68.868 0.129 0.000 0.883 269 T HN 0.757 nan 8.240 nan 0.000 0.468 270 G N 0.849 109.686 108.800 0.061 0.000 3.267 270 G HA2 0.572 4.530 3.960 -0.004 0.000 0.200 270 G HA3 0.572 4.530 3.960 -0.004 0.000 0.200 270 G C 0.462 175.288 174.900 -0.122 0.000 1.603 270 G CA -0.216 44.906 45.100 0.035 0.000 0.753 270 G HN 0.572 nan 8.290 nan 0.000 0.755 271 G N -0.318 108.353 108.800 -0.215 0.000 2.664 271 G HA2 0.417 4.374 3.960 -0.004 0.000 0.242 271 G HA3 0.417 4.374 3.960 -0.004 0.000 0.242 271 G C -0.623 173.453 174.900 -1.373 0.000 1.225 271 G CA -0.160 44.395 45.100 -0.907 0.000 0.849 271 G HN 0.293 nan 8.290 nan 0.000 0.581 272 K N 0.850 120.567 120.400 -1.138 0.000 2.250 272 K HA 0.308 4.626 4.320 -0.004 0.000 0.280 272 K C -0.908 175.425 176.600 -0.445 0.000 1.098 272 K CA -0.063 55.865 56.287 -0.597 0.000 0.916 272 K CB 0.499 32.867 32.500 -0.220 0.000 1.209 272 K HN 0.533 nan 8.250 nan 0.000 0.461 273 W N 3.733 125.116 121.300 0.138 0.000 2.736 273 W HA 0.515 5.172 4.660 -0.005 0.000 0.355 273 W C -0.174 176.360 176.519 0.026 0.000 1.102 273 W CA -1.276 56.128 57.345 0.098 0.000 1.164 273 W CB 0.937 30.456 29.460 0.098 0.000 1.422 273 W HN 0.052 nan 8.180 nan 0.000 0.572 274 I N 2.572 123.260 120.570 0.196 0.000 2.359 274 I HA 0.341 4.508 4.170 -0.004 0.000 0.294 274 I C -0.283 175.937 176.117 0.173 0.000 0.987 274 I CA -0.996 60.259 61.300 -0.075 0.000 1.225 274 I CB 0.929 38.529 38.000 -0.666 0.000 1.366 274 I HN 0.119 nan 8.210 nan 0.000 0.466 275 V N 5.165 125.125 119.914 0.077 0.000 2.555 275 V HA 0.645 4.763 4.120 -0.004 0.000 0.302 275 V C -0.001 176.135 176.094 0.069 0.000 1.038 275 V CA -0.418 61.921 62.300 0.064 0.000 0.887 275 V CB 1.985 33.805 31.823 -0.005 0.000 0.991 275 V HN 0.865 nan 8.190 nan 0.000 0.434 276 S N 2.311 118.073 115.700 0.104 0.000 2.556 276 S HA 0.774 5.242 4.470 -0.004 0.000 0.271 276 S C 0.002 174.627 174.600 0.041 0.000 1.135 276 S CA 0.072 58.310 58.200 0.064 0.000 0.858 276 S CB 1.807 65.064 63.200 0.096 0.000 1.114 276 S HN 1.146 nan 8.310 nan 0.000 0.468 277 G N 1.063 109.882 108.800 0.031 0.000 2.588 277 G HA2 0.582 4.540 3.960 -0.004 0.000 0.278 277 G HA3 0.582 4.540 3.960 -0.004 0.000 0.278 277 G C -0.459 174.506 174.900 0.108 0.000 1.307 277 G CA -0.206 44.925 45.100 0.051 0.000 1.016 277 G HN 0.905 nan 8.290 nan 0.000 0.503 278 S N -2.185 113.581 115.700 0.110 0.000 2.547 278 S HA 0.281 4.748 4.470 -0.004 0.000 0.270 278 S C 0.213 174.866 174.600 0.087 0.000 1.150 278 S CA -0.545 57.730 58.200 0.125 0.000 0.850 278 S CB 1.758 65.050 63.200 0.153 0.000 1.118 278 S HN 0.583 nan 8.310 nan 0.000 0.461 279 E N 0.763 121.013 120.200 0.083 0.000 2.511 279 E HA -0.022 4.325 4.350 -0.004 0.000 0.196 279 E C 0.065 176.709 176.600 0.073 0.000 1.066 279 E CA 0.585 57.035 56.400 0.083 0.000 0.871 279 E CB 0.071 29.850 29.700 0.132 0.000 0.863 279 E HN 0.584 nan 8.360 nan 0.000 0.520 280 D N -0.580 119.872 120.400 0.088 0.000 2.427 280 D HA -0.001 4.637 4.640 -0.004 0.000 0.224 280 D C -0.278 176.083 176.300 0.100 0.000 1.157 280 D CA -0.384 53.673 54.000 0.095 0.000 0.828 280 D CB -0.082 40.789 40.800 0.118 0.000 0.974 280 D HN -0.141 nan 8.370 nan 0.000 0.498 281 N N -0.532 118.221 118.700 0.089 0.000 2.829 281 N HA -0.144 4.593 4.740 -0.004 0.000 0.250 281 N C -0.877 174.707 175.510 0.124 0.000 1.090 281 N CA 0.542 53.648 53.050 0.094 0.000 0.781 281 N CB -1.694 36.846 38.487 0.088 0.000 1.124 281 N HN 0.451 nan 8.380 nan 0.000 0.559 282 L N -0.612 120.685 121.223 0.124 0.000 2.371 282 L HA 0.673 5.011 4.340 -0.004 0.000 0.262 282 L C 0.172 177.070 176.870 0.046 0.000 1.006 282 L CA -1.229 53.641 54.840 0.050 0.000 0.818 282 L CB 2.210 44.259 42.059 -0.016 0.000 1.354 282 L HN -0.263 nan 8.230 nan 0.000 0.415 283 V N 1.261 121.078 119.914 -0.161 0.000 2.432 283 V HA 0.284 4.401 4.120 -0.004 0.000 0.275 283 V C -0.858 175.038 176.094 -0.331 0.000 1.043 283 V CA -0.383 61.787 62.300 -0.217 0.000 0.925 283 V CB 0.914 32.467 31.823 -0.451 0.000 0.985 283 V HN 0.359 nan 8.190 nan 0.000 0.466 284 Y N 4.823 124.869 120.300 -0.423 0.000 2.330 284 Y HA 0.636 5.183 4.550 -0.004 0.000 0.336 284 Y C 0.278 175.709 175.900 -0.782 0.000 1.036 284 Y CA -0.771 56.895 58.100 -0.724 0.000 1.125 284 Y CB 1.462 39.293 38.460 -1.049 0.000 1.194 284 Y HN 0.445 nan 8.280 nan 0.000 0.469 285 I N 3.361 123.514 120.570 -0.696 0.000 2.465 285 I HA 0.316 4.483 4.170 -0.004 0.000 0.291 285 I C -0.889 174.962 176.117 -0.443 0.000 1.014 285 I CA -0.787 60.235 61.300 -0.464 0.000 1.093 285 I CB 1.489 39.206 38.000 -0.473 0.000 1.267 285 I HN 0.420 nan 8.210 nan 0.000 0.431 286 W N 3.445 124.713 121.300 -0.053 0.000 2.706 286 W HA 0.305 4.963 4.660 -0.004 0.000 0.346 286 W C 0.072 176.730 176.519 0.232 0.000 1.071 286 W CA -0.634 56.743 57.345 0.055 0.000 1.206 286 W CB 1.555 31.050 29.460 0.058 0.000 1.413 286 W HN 0.434 nan 8.180 nan 0.000 0.542 287 N N 2.800 121.827 118.700 0.544 0.000 2.420 287 N HA -0.022 4.716 4.740 -0.004 0.000 0.262 287 N C 0.819 176.602 175.510 0.454 0.000 1.144 287 N CA 0.131 53.533 53.050 0.586 0.000 0.952 287 N CB 1.026 39.787 38.487 0.458 0.000 1.081 287 N HN 0.558 nan 8.380 nan 0.000 0.480 288 L N 3.900 125.332 121.223 0.347 0.000 2.043 288 L HA -0.236 4.101 4.340 -0.004 0.000 0.212 288 L C 1.924 179.002 176.870 0.347 0.000 1.075 288 L CA 1.536 56.547 54.840 0.286 0.000 0.752 288 L CB 0.051 42.230 42.059 0.200 0.000 0.891 288 L HN 0.601 nan 8.230 nan 0.000 0.432 289 Q N -0.990 118.947 119.800 0.228 0.000 2.123 289 Q HA -0.085 4.252 4.340 -0.004 0.000 0.196 289 Q C 2.259 178.333 176.000 0.123 0.000 0.958 289 Q CA 1.961 57.850 55.803 0.143 0.000 0.841 289 Q CB -0.351 28.446 28.738 0.099 0.000 0.915 289 Q HN 0.698 nan 8.270 nan 0.000 0.455 290 T N -2.199 112.453 114.554 0.163 0.000 3.054 290 T HA 0.085 4.433 4.350 -0.004 0.000 0.259 290 T C 0.558 175.344 174.700 0.143 0.000 1.092 290 T CA 0.481 62.660 62.100 0.132 0.000 1.121 290 T CB 0.140 69.093 68.868 0.140 0.000 0.912 290 T HN 0.301 nan 8.240 nan 0.000 0.489 291 K N 0.337 120.884 120.400 0.244 0.000 3.391 291 K HA -0.147 4.170 4.320 -0.004 0.000 0.307 291 K C -0.125 176.708 176.600 0.389 0.000 1.304 291 K CA 0.781 57.230 56.287 0.270 0.000 0.904 291 K CB -1.787 30.675 32.500 -0.062 0.000 1.293 291 K HN 0.663 nan 8.250 nan 0.000 0.470 292 E N 0.929 121.349 120.200 0.368 0.000 2.231 292 E HA 0.334 4.681 4.350 -0.004 0.000 0.277 292 E C -0.171 176.620 176.600 0.318 0.000 0.999 292 E CA -0.668 55.919 56.400 0.311 0.000 0.827 292 E CB 0.809 30.621 29.700 0.187 0.000 1.101 292 E HN 0.121 nan 8.360 nan 0.000 0.393 293 I N 4.786 125.467 120.570 0.185 0.000 2.598 293 I HA -0.079 4.089 4.170 -0.004 0.000 0.284 293 I C 1.338 177.378 176.117 -0.128 0.000 1.140 293 I CA 0.013 61.233 61.300 -0.134 0.000 1.420 293 I CB 0.610 38.484 38.000 -0.209 0.000 1.387 293 I HN 0.505 nan 8.210 nan 0.000 0.553 294 V N 2.111 121.889 119.914 -0.226 0.000 3.085 294 V HA 0.255 4.373 4.120 -0.004 0.000 0.245 294 V C 0.480 176.384 176.094 -0.316 0.000 1.114 294 V CA 0.371 62.524 62.300 -0.246 0.000 1.108 294 V CB 0.012 31.633 31.823 -0.337 0.000 0.798 294 V HN 0.859 nan 8.190 nan 0.000 0.471 295 Q N -0.084 119.471 119.800 -0.408 0.000 2.479 295 Q HA 0.509 4.846 4.340 -0.004 0.000 0.276 295 Q C -1.877 173.798 176.000 -0.542 0.000 0.989 295 Q CA -0.634 54.926 55.803 -0.406 0.000 0.864 295 Q CB 2.671 31.197 28.738 -0.355 0.000 1.444 295 Q HN 0.488 nan 8.270 nan 0.000 0.388 296 K N 2.224 122.305 120.400 -0.532 0.000 2.397 296 K HA 0.488 4.805 4.320 -0.004 0.000 0.253 296 K C -1.412 174.889 176.600 -0.499 0.000 0.932 296 K CA -0.862 55.022 56.287 -0.672 0.000 0.795 296 K CB 1.524 33.550 32.500 -0.791 0.000 1.159 296 K HN 0.269 nan 8.250 nan 0.000 0.424 297 L N 3.072 123.961 121.223 -0.557 0.000 2.262 297 L HA 0.281 4.618 4.340 -0.004 0.000 0.288 297 L C -0.010 176.627 176.870 -0.388 0.000 1.035 297 L CA 0.032 54.486 54.840 -0.644 0.000 0.820 297 L CB 1.151 42.437 42.059 -1.287 0.000 1.204 297 L HN 0.578 nan 8.230 nan 0.000 0.424 298 Q N 1.956 121.668 119.800 -0.147 0.000 2.245 298 Q HA 0.641 4.978 4.340 -0.004 0.000 0.256 298 Q C 0.339 176.444 176.000 0.176 0.000 0.942 298 Q CA 0.300 56.107 55.803 0.007 0.000 0.896 298 Q CB 1.544 30.272 28.738 -0.017 0.000 1.272 298 Q HN 0.806 nan 8.270 nan 0.000 0.442 299 G N 2.369 111.254 108.800 0.142 0.000 3.685 299 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.215 299 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.215 299 G C -0.276 174.655 174.900 0.053 0.000 0.987 299 G CA -0.525 44.628 45.100 0.088 0.000 0.884 299 G HN 0.665 nan 8.290 nan 0.000 0.406 300 H N 1.693 120.854 119.070 0.151 0.000 2.790 300 H HA 0.378 4.931 4.556 -0.004 0.000 0.358 300 H C 1.381 176.738 175.328 0.049 0.000 1.103 300 H CA 1.413 57.515 56.048 0.091 0.000 1.426 300 H CB 1.561 31.383 29.762 0.099 0.000 1.424 300 H HN 0.320 nan 8.280 nan 0.000 0.599 301 T N -0.859 113.806 114.554 0.185 0.000 3.174 301 T HA 0.176 4.523 4.350 -0.004 0.000 0.269 301 T C 0.137 174.871 174.700 0.056 0.000 1.017 301 T CA -0.440 61.716 62.100 0.093 0.000 0.899 301 T CB 0.300 69.207 68.868 0.065 0.000 1.077 301 T HN 0.444 nan 8.240 nan 0.000 0.552 302 D N -0.159 120.265 120.400 0.040 0.000 2.692 302 D HA 0.280 4.918 4.640 -0.004 0.000 0.303 302 D C -0.779 175.484 176.300 -0.062 0.000 1.278 302 D CA -0.698 53.290 54.000 -0.020 0.000 0.852 302 D CB 1.975 42.743 40.800 -0.053 0.000 1.375 302 D HN -0.059 nan 8.370 nan 0.000 0.453 303 V N 1.312 121.160 119.914 -0.110 0.000 2.644 303 V HA -0.026 4.092 4.120 -0.004 0.000 0.303 303 V C 0.414 176.399 176.094 -0.181 0.000 1.058 303 V CA 0.167 62.378 62.300 -0.148 0.000 1.228 303 V CB 0.247 31.879 31.823 -0.318 0.000 0.861 303 V HN 0.289 nan 8.190 nan 0.000 0.484 304 V N 7.789 127.633 119.914 -0.117 0.000 2.381 304 V HA 0.051 4.168 4.120 -0.004 0.000 0.257 304 V C 1.044 177.086 176.094 -0.086 0.000 1.057 304 V CA 0.150 62.365 62.300 -0.142 0.000 1.013 304 V CB 0.426 32.222 31.823 -0.045 0.000 1.069 304 V HN 0.822 nan 8.190 nan 0.000 0.484 305 I N 4.094 124.596 120.570 -0.113 0.000 2.876 305 I HA 0.106 4.273 4.170 -0.004 0.000 0.264 305 I C 1.057 177.231 176.117 0.096 0.000 1.204 305 I CA 1.020 62.299 61.300 -0.035 0.000 1.485 305 I CB 0.458 38.412 38.000 -0.077 0.000 1.103 305 I HN 0.616 nan 8.210 nan 0.000 0.446 306 S N -0.794 114.933 115.700 0.044 0.000 2.566 306 S HA 0.656 5.124 4.470 -0.004 0.000 0.273 306 S C -0.417 174.160 174.600 -0.037 0.000 1.157 306 S CA -0.175 58.061 58.200 0.059 0.000 0.938 306 S CB 0.760 63.918 63.200 -0.070 0.000 1.087 306 S HN 0.326 nan 8.310 nan 0.000 0.474 307 T N 1.190 115.718 114.554 -0.043 0.000 2.906 307 T HA 0.949 5.297 4.350 -0.004 0.000 0.295 307 T C -0.478 174.203 174.700 -0.033 0.000 1.075 307 T CA -0.678 61.407 62.100 -0.025 0.000 1.005 307 T CB 1.583 70.442 68.868 -0.015 0.000 1.136 307 T HN 1.342 nan 8.240 nan 0.000 0.498 308 A N 0.356 123.208 122.820 0.053 0.000 2.574 308 A HA 0.683 5.001 4.320 -0.004 0.000 0.297 308 A C -0.782 177.022 177.584 0.366 0.000 1.062 308 A CA -0.904 51.231 52.037 0.163 0.000 0.686 308 A CB 1.081 20.139 19.000 0.096 0.000 1.285 308 A HN 1.091 nan 8.150 nan 0.000 0.403 309 C N 1.981 121.499 119.300 0.364 0.000 2.329 309 C HA 0.534 4.992 4.460 -0.004 0.000 0.329 309 C C 0.514 175.612 174.990 0.180 0.000 1.275 309 C CA -0.491 58.709 59.018 0.304 0.000 1.726 309 C CB 0.233 28.115 27.740 0.236 0.000 2.291 309 C HN 0.904 nan 8.230 nan 0.000 0.514 310 H N 5.110 124.024 119.070 -0.260 0.000 2.928 310 H HA 0.036 4.589 4.556 -0.004 0.000 0.338 310 H C -1.275 173.921 175.328 -0.221 0.000 1.047 310 H CA -0.207 55.422 56.048 -0.698 0.000 1.435 310 H CB 1.359 30.701 29.762 -0.701 0.000 1.428 310 H HN 0.492 nan 8.280 nan 0.000 0.590 311 P HA -0.102 nan 4.420 nan 0.000 0.221 311 P C 1.005 178.310 177.300 0.008 0.000 1.150 311 P CA 1.644 64.646 63.100 -0.163 0.000 0.800 311 P CB 0.387 31.953 31.700 -0.224 0.000 0.787 312 T N -5.055 109.597 114.554 0.163 0.000 3.010 312 T HA 0.095 4.443 4.350 -0.004 0.000 0.252 312 T C 0.635 175.438 174.700 0.171 0.000 0.963 312 T CA -0.264 61.938 62.100 0.170 0.000 0.952 312 T CB -0.045 68.911 68.868 0.147 0.000 1.182 312 T HN 0.062 nan 8.240 nan 0.000 0.495 313 E N 2.124 122.460 120.200 0.228 0.000 2.222 313 E HA 0.333 4.680 4.350 -0.004 0.000 0.267 313 E C -1.173 175.497 176.600 0.116 0.000 0.963 313 E CA -0.891 55.550 56.400 0.069 0.000 0.837 313 E CB 0.542 30.205 29.700 -0.062 0.000 1.183 313 E HN 0.362 nan 8.360 nan 0.000 0.403 314 N N 1.068 119.836 118.700 0.115 0.000 2.814 314 N HA 0.139 4.876 4.740 -0.004 0.000 0.304 314 N C -0.648 175.028 175.510 0.277 0.000 1.211 314 N CA 0.244 53.416 53.050 0.204 0.000 1.158 314 N CB -0.341 38.193 38.487 0.077 0.000 1.458 314 N HN 0.251 nan 8.380 nan 0.000 0.519 315 I N 1.488 122.240 120.570 0.303 0.000 2.498 315 I HA 0.418 4.585 4.170 -0.004 0.000 0.290 315 I C -0.402 175.947 176.117 0.386 0.000 1.032 315 I CA -0.762 60.738 61.300 0.332 0.000 1.073 315 I CB 1.870 39.904 38.000 0.056 0.000 1.251 315 I HN 0.120 nan 8.210 nan 0.000 0.426 316 I N 4.724 125.575 120.570 0.468 0.000 2.569 316 I HA 0.643 4.810 4.170 -0.004 0.000 0.296 316 I C -0.185 176.262 176.117 0.550 0.000 1.028 316 I CA -0.549 60.976 61.300 0.376 0.000 1.082 316 I CB 2.150 40.088 38.000 -0.103 0.000 1.264 316 I HN 0.601 nan 8.210 nan 0.000 0.429 317 A N 4.353 127.452 122.820 0.466 0.000 2.331 317 A HA 0.820 5.137 4.320 -0.004 0.000 0.320 317 A C -0.469 177.232 177.584 0.194 0.000 1.138 317 A CA -0.425 51.761 52.037 0.248 0.000 0.790 317 A CB 1.241 20.144 19.000 -0.162 0.000 1.206 317 A HN 0.686 nan 8.150 nan 0.000 0.470 318 S N 0.727 116.604 115.700 0.294 0.000 2.570 318 S HA 0.923 5.391 4.470 -0.004 0.000 0.286 318 S C -0.516 174.211 174.600 0.213 0.000 1.099 318 S CA -0.120 58.247 58.200 0.277 0.000 0.913 318 S CB 1.909 65.389 63.200 0.467 0.000 1.085 318 S HN 2.188 nan 8.310 nan 0.000 0.480 319 A N 0.653 123.460 122.820 -0.023 0.000 2.486 319 A HA 0.961 5.278 4.320 -0.004 0.000 0.300 319 A C -0.395 176.973 177.584 -0.360 0.000 1.048 319 A CA -0.514 51.420 52.037 -0.172 0.000 0.696 319 A CB 1.280 20.214 19.000 -0.110 0.000 1.278 319 A HN 1.801 nan 8.150 nan 0.000 0.405 320 A N 1.172 123.744 122.820 -0.413 0.000 2.387 320 A HA 0.858 5.176 4.320 -0.004 0.000 0.303 320 A C -0.218 177.240 177.584 -0.209 0.000 1.145 320 A CA -0.643 51.167 52.037 -0.378 0.000 0.801 320 A CB 0.613 19.321 19.000 -0.487 0.000 1.342 320 A HN 0.876 nan 8.150 nan 0.000 0.440 321 L N 0.049 121.154 121.223 -0.197 0.000 2.600 321 L HA 0.206 4.544 4.340 -0.004 0.000 0.221 321 L C 2.032 178.845 176.870 -0.095 0.000 1.197 321 L CA -0.522 54.218 54.840 -0.168 0.000 0.838 321 L CB 0.166 42.075 42.059 -0.249 0.000 1.474 321 L HN 0.994 nan 8.230 nan 0.000 0.514 322 E N 0.152 120.309 120.200 -0.071 0.000 2.219 322 E HA -0.286 4.061 4.350 -0.004 0.000 0.198 322 E C 1.276 177.868 176.600 -0.014 0.000 0.998 322 E CA 1.793 58.174 56.400 -0.032 0.000 0.818 322 E CB -0.641 29.048 29.700 -0.018 0.000 0.741 322 E HN 0.617 nan 8.360 nan 0.000 0.477 323 N N 0.940 119.631 118.700 -0.015 0.000 2.459 323 N HA -0.126 4.611 4.740 -0.004 0.000 0.181 323 N C 1.278 176.794 175.510 0.010 0.000 1.046 323 N CA 1.338 54.388 53.050 0.001 0.000 0.904 323 N CB 0.181 38.670 38.487 0.005 0.000 0.964 323 N HN 0.183 nan 8.380 nan 0.000 0.444 324 D N -0.440 119.962 120.400 0.003 0.000 3.161 324 D HA 0.093 4.731 4.640 -0.004 0.000 0.287 324 D C 0.142 176.458 176.300 0.027 0.000 1.343 324 D CA 0.737 54.753 54.000 0.028 0.000 1.070 324 D CB 0.246 41.069 40.800 0.040 0.000 1.188 324 D HN 0.042 nan 8.370 nan 0.000 0.409 325 K N -0.150 120.253 120.400 0.005 0.000 3.446 325 K HA -0.133 4.184 4.320 -0.004 0.000 0.312 325 K C -0.107 176.528 176.600 0.058 0.000 1.329 325 K CA 1.024 57.328 56.287 0.027 0.000 0.935 325 K CB -2.274 30.257 32.500 0.052 0.000 1.281 325 K HN 0.472 nan 8.250 nan 0.000 0.457 326 T N -1.362 113.224 114.554 0.052 0.000 2.945 326 T HA 0.749 5.097 4.350 -0.004 0.000 0.286 326 T C 0.137 174.876 174.700 0.065 0.000 1.025 326 T CA -1.006 61.123 62.100 0.048 0.000 1.039 326 T CB 1.786 70.679 68.868 0.043 0.000 1.068 326 T HN 0.163 nan 8.240 nan 0.000 0.497 327 I N 1.261 121.796 120.570 -0.059 0.000 2.441 327 I HA 0.470 4.637 4.170 -0.004 0.000 0.295 327 I C 0.136 176.190 176.117 -0.105 0.000 0.994 327 I CA -0.837 60.413 61.300 -0.083 0.000 1.144 327 I CB 1.907 39.711 38.000 -0.327 0.000 1.314 327 I HN 0.545 nan 8.210 nan 0.000 0.445 328 K N 6.397 126.792 120.400 -0.009 0.000 2.259 328 K HA 0.712 5.030 4.320 -0.004 0.000 0.252 328 K C -1.365 175.087 176.600 -0.246 0.000 0.936 328 K CA -0.687 55.434 56.287 -0.277 0.000 0.810 328 K CB 2.343 34.489 32.500 -0.591 0.000 1.143 328 K HN 0.418 nan 8.250 nan 0.000 0.427 329 L N 2.671 123.689 121.223 -0.341 0.000 2.313 329 L HA 0.539 4.877 4.340 -0.004 0.000 0.283 329 L C -1.315 175.427 176.870 -0.214 0.000 1.013 329 L CA -0.781 54.020 54.840 -0.064 0.000 0.816 329 L CB 0.802 42.956 42.059 0.159 0.000 1.236 329 L HN 0.515 nan 8.230 nan 0.000 0.419 330 W N 1.777 123.181 121.300 0.173 0.000 2.819 330 W HA 0.662 5.319 4.660 -0.005 0.000 0.337 330 W C -0.312 176.412 176.519 0.342 0.000 1.077 330 W CA -0.875 56.590 57.345 0.199 0.000 1.226 330 W CB 1.746 31.308 29.460 0.170 0.000 1.419 330 W HN 0.130 nan 8.180 nan 0.000 0.502 331 K N 1.567 122.232 120.400 0.442 0.000 2.397 331 K HA 0.774 5.091 4.320 -0.004 0.000 0.253 331 K C -0.889 175.659 176.600 -0.086 0.000 0.932 331 K CA -0.558 55.856 56.287 0.212 0.000 0.795 331 K CB 1.875 34.441 32.500 0.110 0.000 1.159 331 K HN 0.551 nan 8.250 nan 0.000 0.424 332 S N 1.405 116.816 115.700 -0.481 0.000 2.600 332 S HA 0.390 4.857 4.470 -0.004 0.000 0.300 332 S C -0.050 174.370 174.600 -0.299 0.000 1.087 332 S CA -0.592 57.216 58.200 -0.653 0.000 0.965 332 S CB 1.540 63.828 63.200 -1.521 0.000 1.089 332 S HN 0.760 nan 8.310 nan 0.000 0.496 333 D N 0.928 121.211 120.400 -0.195 0.000 2.340 333 D HA 0.184 4.821 4.640 -0.004 0.000 0.220 333 D C 0.644 176.921 176.300 -0.038 0.000 1.039 333 D CA 0.587 54.534 54.000 -0.089 0.000 0.866 333 D CB -0.395 40.370 40.800 -0.058 0.000 0.913 333 D HN 0.630 nan 8.370 nan 0.000 0.523 334 C N 0.000 119.284 119.300 -0.027 0.000 2.653 334 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 334 C CA 0.000 59.085 59.018 0.111 0.000 1.963 334 C CB 0.000 27.824 27.740 0.140 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568