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 1im9_1_D DATA FIRST_RESID 6 DATA SEQUENCE RKPSLLAHPG PLVKSEETVI LQcWSDVMFE HFLLHREGMF NDTLRLIGEH DATA SEQUENCE HDGVSKANFS ISRMTQDLAG TYRcYGSVTH SPYQVSAPSD PLDIVIIGLY DATA SEQUENCE EKPSLSAQPG PTVLAGENVT LScSSRSSYD MYHLSREGEA HERRLPAGPK DATA SEQUENCE VNGTFQADFP LGPATHGGTY RcFGSFHDSP YEWSKSSDPL LVSVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.355 176.300 0.092 0.000 0.893 6 R CA 0.000 56.146 56.100 0.077 0.000 0.921 6 R CB 0.000 30.324 30.300 0.039 0.000 0.687 7 K N 1.860 122.279 120.400 0.031 0.000 2.172 7 K HA 0.501 4.821 4.320 0.000 0.000 0.276 7 K C -2.205 174.381 176.600 -0.022 0.000 1.013 7 K CA -1.491 54.790 56.287 -0.011 0.000 0.913 7 K CB 1.619 34.086 32.500 -0.054 0.000 1.055 7 K HN 0.305 nan 8.250 nan 0.000 0.461 8 P HA 0.031 nan 4.420 nan 0.000 0.307 8 P C -0.724 176.468 177.300 -0.180 0.000 1.306 8 P CA -0.619 62.454 63.100 -0.045 0.000 0.742 8 P CB 0.839 32.605 31.700 0.109 0.000 1.349 9 S N -1.278 114.244 115.700 -0.296 0.000 2.536 9 S HA 0.621 5.091 4.470 0.000 0.000 0.298 9 S C -1.292 173.209 174.600 -0.165 0.000 1.083 9 S CA -0.657 57.368 58.200 -0.292 0.000 0.995 9 S CB 0.245 63.123 63.200 -0.537 0.000 1.058 9 S HN 0.351 nan 8.310 nan 0.000 0.488 10 L N 5.137 126.306 121.223 -0.091 0.000 2.404 10 L HA 0.719 5.059 4.340 0.000 0.000 0.272 10 L C -1.767 175.071 176.870 -0.054 0.000 0.980 10 L CA -0.210 54.593 54.840 -0.061 0.000 0.836 10 L CB 1.182 43.205 42.059 -0.061 0.000 1.238 10 L HN 0.729 nan 8.230 nan 0.000 0.408 11 L N 3.802 124.993 121.223 -0.053 0.000 2.376 11 L HA 0.957 5.298 4.340 0.000 0.000 0.258 11 L C -0.572 176.115 176.870 -0.306 0.000 1.013 11 L CA -0.891 53.854 54.840 -0.158 0.000 0.822 11 L CB 2.171 44.166 42.059 -0.107 0.000 1.388 11 L HN 0.678 nan 8.230 nan 0.000 0.413 12 A N 0.028 122.576 122.820 -0.454 0.000 2.350 12 A HA 0.819 5.140 4.320 0.000 0.000 0.324 12 A C -1.471 175.709 177.584 -0.673 0.000 1.118 12 A CA -0.363 51.412 52.037 -0.436 0.000 0.783 12 A CB 0.760 19.586 19.000 -0.289 0.000 1.236 12 A HN 0.820 nan 8.150 nan 0.000 0.457 13 H N 2.103 121.111 119.070 -0.104 0.000 2.667 13 H HA 0.412 4.969 4.556 0.000 0.000 0.353 13 H C -1.978 173.289 175.328 -0.100 0.000 1.072 13 H CA -1.461 54.532 56.048 -0.091 0.000 1.214 13 H CB 2.029 31.741 29.762 -0.084 0.000 1.600 13 H HN 0.457 nan 8.280 nan 0.000 0.527 14 P HA 0.030 nan 4.420 nan 0.000 0.226 14 P C 0.344 177.611 177.300 -0.055 0.000 1.153 14 P CA 0.909 64.020 63.100 0.018 0.000 0.777 14 P CB 0.962 32.658 31.700 -0.006 0.000 0.794 15 G N -0.794 107.939 108.800 -0.112 0.000 2.488 15 G HA2 0.356 4.316 3.960 0.000 0.000 0.301 15 G HA3 0.356 4.316 3.960 0.000 0.000 0.301 15 G C -2.753 172.039 174.900 -0.179 0.000 1.339 15 G CA -0.682 44.328 45.100 -0.150 0.000 0.803 15 G HN -0.321 nan 8.290 nan 0.000 0.482 16 P HA 0.163 nan 4.420 nan 0.000 0.221 16 P C 0.688 177.837 177.300 -0.252 0.000 1.155 16 P CA 0.464 63.436 63.100 -0.213 0.000 0.812 16 P CB 0.200 31.777 31.700 -0.204 0.000 0.801 17 L N 0.285 121.358 121.223 -0.249 0.000 2.387 17 L HA 0.138 4.478 4.340 0.000 0.000 0.267 17 L C -0.131 176.600 176.870 -0.231 0.000 1.197 17 L CA -0.625 54.021 54.840 -0.323 0.000 1.070 17 L CB -0.261 41.611 42.059 -0.311 0.000 1.349 17 L HN -0.235 nan 8.230 nan 0.000 0.422 18 V N 2.574 122.350 119.914 -0.230 0.000 2.686 18 V HA 0.125 4.245 4.120 0.000 0.000 0.295 18 V C 0.717 176.727 176.094 -0.141 0.000 1.055 18 V CA -0.475 61.727 62.300 -0.164 0.000 1.050 18 V CB 1.310 33.037 31.823 -0.160 0.000 0.984 18 V HN 0.588 nan 8.190 nan 0.000 0.482 19 K N 1.793 122.139 120.400 -0.089 0.000 2.098 19 K HA 0.329 4.649 4.320 0.000 0.000 0.257 19 K C 0.309 176.872 176.600 -0.063 0.000 0.999 19 K CA -0.261 55.992 56.287 -0.057 0.000 0.924 19 K CB 1.139 33.626 32.500 -0.022 0.000 1.028 19 K HN 0.694 nan 8.250 nan 0.000 0.466 20 S N 2.006 117.675 115.700 -0.051 0.000 2.525 20 S HA -0.038 4.432 4.470 0.000 0.000 0.285 20 S C 0.225 174.798 174.600 -0.045 0.000 1.283 20 S CA 0.509 58.678 58.200 -0.052 0.000 1.072 20 S CB -0.138 63.032 63.200 -0.050 0.000 0.867 20 S HN 0.729 nan 8.310 nan 0.000 0.492 21 E N 0.444 120.613 120.200 -0.050 0.000 4.174 21 E HA -0.166 4.184 4.350 0.000 0.000 0.374 21 E C 0.272 176.840 176.600 -0.052 0.000 0.582 21 E CA 1.434 57.806 56.400 -0.047 0.000 1.359 21 E CB -1.375 28.304 29.700 -0.035 0.000 1.820 21 E HN 0.840 nan 8.360 nan 0.000 0.388 22 E N 0.729 120.895 120.200 -0.056 0.000 3.570 22 E HA 0.293 4.643 4.350 0.000 0.000 0.298 22 E C 0.849 177.403 176.600 -0.077 0.000 1.489 22 E CA 0.705 57.070 56.400 -0.059 0.000 1.457 22 E CB 0.394 30.061 29.700 -0.054 0.000 1.247 22 E HN 0.222 nan 8.360 nan 0.000 0.778 23 T N -1.968 112.536 114.554 -0.084 0.000 2.865 23 T HA 0.586 4.936 4.350 0.000 0.000 0.294 23 T C -1.160 173.470 174.700 -0.117 0.000 1.119 23 T CA -0.714 61.322 62.100 -0.107 0.000 1.007 23 T CB 1.750 70.558 68.868 -0.101 0.000 1.225 23 T HN 0.259 nan 8.240 nan 0.000 0.515 24 V N 1.136 120.961 119.914 -0.148 0.000 3.234 24 V HA 0.656 4.776 4.120 0.000 0.000 0.280 24 V C -2.076 173.909 176.094 -0.182 0.000 1.580 24 V CA -0.904 61.308 62.300 -0.146 0.000 1.032 24 V CB 2.074 33.800 31.823 -0.160 0.000 1.203 24 V HN 1.046 nan 8.190 nan 0.000 0.459 25 I N 4.534 125.026 120.570 -0.130 0.000 2.466 25 I HA 0.585 4.755 4.170 0.000 0.000 0.289 25 I C -0.986 175.080 176.117 -0.085 0.000 1.026 25 I CA -0.345 60.883 61.300 -0.121 0.000 1.078 25 I CB 1.703 39.672 38.000 -0.052 0.000 1.249 25 I HN 0.379 nan 8.210 nan 0.000 0.429 26 L N 6.046 127.197 121.223 -0.120 0.000 2.289 26 L HA 0.565 4.905 4.340 0.000 0.000 0.285 26 L C -0.159 176.695 176.870 -0.026 0.000 1.049 26 L CA -0.061 54.716 54.840 -0.106 0.000 0.804 26 L CB 1.215 43.182 42.059 -0.153 0.000 1.195 26 L HN 0.569 nan 8.230 nan 0.000 0.428 27 Q N 2.543 122.341 119.800 -0.002 0.000 2.323 27 Q HA 0.520 4.860 4.340 0.000 0.000 0.271 27 Q C -1.684 174.313 176.000 -0.004 0.000 1.048 27 Q CA -0.532 55.283 55.803 0.020 0.000 0.792 27 Q CB 2.017 30.830 28.738 0.125 0.000 1.280 27 Q HN 0.737 nan 8.270 nan 0.000 0.441 28 c N 4.379 122.885 118.600 -0.157 0.000 2.397 28 c HA 0.822 5.392 4.570 0.000 0.000 0.343 28 c C -0.797 173.158 174.090 -0.224 0.000 1.188 28 c CA -0.520 55.643 56.329 -0.277 0.000 1.992 28 c CB 0.547 42.681 42.510 -0.628 0.000 2.358 28 c HN 0.904 nan 8.230 nan 0.000 0.518 29 W N 0.758 121.964 121.300 -0.157 0.000 3.499 29 W HA 0.599 5.259 4.660 0.000 0.000 0.288 29 W C -1.681 174.991 176.519 0.255 0.000 1.258 29 W CA -0.375 57.008 57.345 0.064 0.000 1.203 29 W CB 0.760 30.227 29.460 0.010 0.000 1.325 29 W HN 0.667 nan 8.180 nan 0.000 0.564 30 S N 0.800 116.711 115.700 0.351 0.000 2.570 30 S HA 0.331 4.801 4.470 0.000 0.000 0.270 30 S C -0.146 174.609 174.600 0.258 0.000 1.149 30 S CA 0.079 58.275 58.200 -0.005 0.000 0.837 30 S CB 1.371 64.749 63.200 0.296 0.000 1.124 30 S HN 0.471 nan 8.310 nan 0.000 0.465 31 D N 1.095 121.569 120.400 0.124 0.000 2.332 31 D HA 0.158 4.798 4.640 0.000 0.000 0.244 31 D C 0.218 176.541 176.300 0.039 0.000 1.136 31 D CA 0.145 54.264 54.000 0.198 0.000 0.884 31 D CB -0.174 40.727 40.800 0.168 0.000 0.906 31 D HN 0.167 nan 8.370 nan 0.000 0.520 32 V N 1.018 120.875 119.914 -0.096 0.000 2.513 32 V HA 0.252 4.372 4.120 0.000 0.000 0.299 32 V C 0.146 175.923 176.094 -0.527 0.000 1.035 32 V CA -0.958 61.110 62.300 -0.387 0.000 0.889 32 V CB 1.841 33.234 31.823 -0.717 0.000 0.988 32 V HN 0.112 nan 8.190 nan 0.000 0.440 33 M N 5.089 124.481 119.600 -0.348 0.000 2.341 33 M HA 0.366 4.846 4.480 0.000 0.000 0.336 33 M C -0.966 175.197 176.300 -0.229 0.000 1.489 33 M CA 0.197 55.426 55.300 -0.119 0.000 1.278 33 M CB -0.938 31.697 32.600 0.059 0.000 1.657 33 M HN 0.343 nan 8.290 nan 0.000 0.455 34 F N 1.379 121.337 119.950 0.012 0.000 2.427 34 F HA 0.220 4.747 4.527 0.000 0.000 0.346 34 F C 1.392 177.195 175.800 0.005 0.000 1.120 34 F CA -1.009 56.922 58.000 -0.115 0.000 1.033 34 F CB 0.989 39.672 39.000 -0.530 0.000 1.126 34 F HN 0.582 nan 8.300 nan 0.000 0.462 35 E N 2.984 123.342 120.200 0.263 0.000 2.118 35 E HA -0.148 4.203 4.350 0.000 0.000 0.195 35 E C -0.163 176.566 176.600 0.215 0.000 0.992 35 E CA 1.994 58.518 56.400 0.206 0.000 0.804 35 E CB -0.254 29.457 29.700 0.019 0.000 0.741 35 E HN 0.807 nan 8.360 nan 0.000 0.458 36 H N -4.580 114.532 119.070 0.070 0.000 2.928 36 H HA 0.575 5.131 4.556 0.000 0.000 0.285 36 H C -1.215 174.017 175.328 -0.161 0.000 1.438 36 H CA -1.564 54.527 56.048 0.071 0.000 1.176 36 H CB 0.520 30.348 29.762 0.111 0.000 1.864 36 H HN -0.014 nan 8.280 nan 0.000 0.567 37 F N 0.212 120.182 119.950 0.034 0.000 2.588 37 F HA 0.484 5.011 4.527 0.000 0.000 0.310 37 F C -0.863 174.816 175.800 -0.201 0.000 1.082 37 F CA -0.859 57.070 58.000 -0.118 0.000 0.929 37 F CB 2.451 41.436 39.000 -0.025 0.000 1.254 37 F HN 0.248 nan 8.300 nan 0.000 0.455 38 L N 3.634 124.871 121.223 0.022 0.000 2.313 38 L HA 0.551 4.891 4.340 0.000 0.000 0.283 38 L C -1.329 175.626 176.870 0.142 0.000 1.013 38 L CA -0.911 53.928 54.840 -0.003 0.000 0.816 38 L CB 1.853 43.853 42.059 -0.098 0.000 1.236 38 L HN 0.408 nan 8.230 nan 0.000 0.419 39 L N 4.269 125.547 121.223 0.091 0.000 2.305 39 L HA 0.436 4.776 4.340 0.000 0.000 0.284 39 L C -0.619 176.322 176.870 0.119 0.000 1.013 39 L CA -0.011 54.895 54.840 0.111 0.000 0.819 39 L CB 0.960 43.025 42.059 0.010 0.000 1.227 39 L HN 0.486 nan 8.230 nan 0.000 0.417 40 H N 5.499 124.620 119.070 0.086 0.000 2.489 40 H HA 0.441 4.997 4.556 0.000 0.000 0.343 40 H C -1.190 174.054 175.328 -0.140 0.000 1.086 40 H CA -0.868 55.175 56.048 -0.009 0.000 1.198 40 H CB 1.459 31.248 29.762 0.045 0.000 1.490 40 H HN 0.710 nan 8.280 nan 0.000 0.504 41 R N 3.995 123.909 120.500 -0.977 0.000 2.387 41 R HA 0.166 4.506 4.340 0.000 0.000 0.314 41 R C -1.117 174.615 176.300 -0.948 0.000 0.958 41 R CA -0.720 54.716 56.100 -1.107 0.000 0.846 41 R CB 1.083 30.640 30.300 -1.239 0.000 1.147 41 R HN 0.546 nan 8.270 nan 0.000 0.447 42 E N 2.343 122.176 120.200 -0.611 0.000 2.109 42 E HA 0.526 4.876 4.350 0.000 0.000 0.278 42 E C -0.911 175.548 176.600 -0.236 0.000 0.954 42 E CA -0.112 56.117 56.400 -0.286 0.000 0.779 42 E CB 1.680 31.343 29.700 -0.061 0.000 1.093 42 E HN 0.821 nan 8.360 nan 0.000 0.401 43 G N 2.736 111.442 108.800 -0.157 0.000 2.561 43 G HA2 0.118 4.078 3.960 0.000 0.000 0.310 43 G HA3 0.118 4.078 3.960 0.000 0.000 0.310 43 G C 0.567 175.447 174.900 -0.033 0.000 1.292 43 G CA -0.094 44.956 45.100 -0.084 0.000 0.811 43 G HN 0.560 nan 8.290 nan 0.000 0.482 44 M N -1.361 118.237 119.600 -0.003 0.000 2.202 44 M HA 0.274 4.754 4.480 0.000 0.000 0.262 44 M C 0.018 176.163 176.300 -0.258 0.000 1.063 44 M CA 1.755 56.991 55.300 -0.107 0.000 1.097 44 M CB -0.164 32.389 32.600 -0.079 0.000 1.382 44 M HN 0.072 nan 8.290 nan 0.000 0.413 45 F N 2.955 122.871 119.950 -0.055 0.000 2.363 45 F HA 0.438 4.965 4.527 0.000 0.000 0.366 45 F C -0.308 175.423 175.800 -0.116 0.000 1.083 45 F CA -1.410 56.552 58.000 -0.064 0.000 1.176 45 F CB 0.157 39.127 39.000 -0.052 0.000 1.432 45 F HN 0.098 nan 8.300 nan 0.000 0.482 46 N N 1.872 120.589 118.700 0.028 0.000 2.415 46 N HA 0.207 4.947 4.740 0.000 0.000 0.248 46 N C -0.736 174.748 175.510 -0.042 0.000 1.271 46 N CA 0.312 53.321 53.050 -0.067 0.000 0.913 46 N CB 1.037 39.525 38.487 0.002 0.000 1.129 46 N HN 0.449 nan 8.380 nan 0.000 0.444 47 D N -1.428 118.884 120.400 -0.146 0.000 2.720 47 D HA 0.297 4.937 4.640 0.000 0.000 0.239 47 D C -1.722 174.547 176.300 -0.052 0.000 1.218 47 D CA -0.222 53.735 54.000 -0.071 0.000 0.748 47 D CB 1.296 42.040 40.800 -0.093 0.000 1.387 47 D HN 0.269 nan 8.370 nan 0.000 0.438 48 T N 1.950 116.527 114.554 0.038 0.000 2.841 48 T HA 0.601 4.951 4.350 0.000 0.000 0.285 48 T C -0.637 174.048 174.700 -0.024 0.000 0.991 48 T CA -0.498 61.646 62.100 0.073 0.000 0.966 48 T CB 0.647 69.576 68.868 0.101 0.000 0.962 48 T HN 0.212 nan 8.240 nan 0.000 0.438 49 L N 2.747 123.930 121.223 -0.067 0.000 2.329 49 L HA 0.635 4.975 4.340 0.000 0.000 0.279 49 L C 0.195 177.039 176.870 -0.044 0.000 1.014 49 L CA -1.037 53.746 54.840 -0.095 0.000 0.814 49 L CB 1.935 43.844 42.059 -0.249 0.000 1.257 49 L HN 0.398 nan 8.230 nan 0.000 0.424 50 R N 3.352 123.843 120.500 -0.014 0.000 2.229 50 R HA 0.645 4.986 4.340 0.000 0.000 0.328 50 R C -1.438 174.906 176.300 0.075 0.000 1.009 50 R CA -0.213 55.894 56.100 0.011 0.000 0.864 50 R CB 0.580 30.902 30.300 0.036 0.000 1.085 50 R HN 0.535 nan 8.270 nan 0.000 0.453 51 L N 6.356 127.652 121.223 0.121 0.000 2.349 51 L HA 0.474 4.814 4.340 0.000 0.000 0.278 51 L C -0.142 176.888 176.870 0.267 0.000 0.996 51 L CA -0.916 54.029 54.840 0.175 0.000 0.825 51 L CB 1.866 44.018 42.059 0.156 0.000 1.243 51 L HN 0.559 nan 8.230 nan 0.000 0.412 52 I N 2.383 123.090 120.570 0.228 0.000 2.618 52 I HA 0.139 4.309 4.170 0.000 0.000 0.284 52 I C 1.103 177.384 176.117 0.273 0.000 1.146 52 I CA 0.262 61.712 61.300 0.250 0.000 1.425 52 I CB 0.779 38.888 38.000 0.181 0.000 1.383 52 I HN 0.691 nan 8.210 nan 0.000 0.562 53 G N 5.059 114.046 108.800 0.312 0.000 2.400 53 G HA2 0.407 4.367 3.960 0.000 0.000 0.301 53 G HA3 0.407 4.367 3.960 0.000 0.000 0.301 53 G C -0.667 174.264 174.900 0.051 0.000 1.154 53 G CA -0.491 44.781 45.100 0.286 0.000 0.852 53 G HN 0.682 nan 8.290 nan 0.000 0.511 54 E N 0.541 120.755 120.200 0.022 0.000 2.151 54 E HA 0.300 4.650 4.350 0.000 0.000 0.275 54 E C -1.087 175.469 176.600 -0.073 0.000 0.936 54 E CA -0.586 55.832 56.400 0.030 0.000 0.777 54 E CB 1.334 31.081 29.700 0.080 0.000 1.108 54 E HN 0.586 nan 8.360 nan 0.000 0.401 55 H N 1.832 121.009 119.070 0.178 0.000 2.519 55 H HA 0.315 4.871 4.556 0.000 0.000 0.316 55 H C -0.520 174.918 175.328 0.184 0.000 1.065 55 H CA -0.385 55.761 56.048 0.163 0.000 1.264 55 H CB 0.627 30.451 29.762 0.102 0.000 1.413 55 H HN 0.391 nan 8.280 nan 0.000 0.465 56 H N 3.804 122.948 119.070 0.125 0.000 3.093 56 H HA 0.115 4.671 4.556 0.000 0.000 0.311 56 H C -1.135 174.212 175.328 0.031 0.000 1.294 56 H CA -0.585 55.502 56.048 0.064 0.000 1.628 56 H CB 0.046 29.827 29.762 0.031 0.000 1.874 56 H HN 0.903 nan 8.280 nan 0.000 0.574 57 D N 3.605 124.045 120.400 0.066 0.000 2.813 57 D HA -0.119 4.521 4.640 0.000 0.000 0.241 57 D C 0.925 177.274 176.300 0.082 0.000 1.071 57 D CA 1.069 55.105 54.000 0.061 0.000 0.747 57 D CB -1.471 39.397 40.800 0.114 0.000 1.077 57 D HN 1.044 nan 8.370 nan 0.000 0.436 58 G N -0.681 108.169 108.800 0.085 0.000 2.321 58 G HA2 -0.227 3.733 3.960 0.000 0.000 0.287 58 G HA3 -0.227 3.733 3.960 0.000 0.000 0.287 58 G C 0.191 175.178 174.900 0.145 0.000 1.018 58 G CA 0.585 45.744 45.100 0.097 0.000 0.855 58 G HN 0.655 nan 8.290 nan 0.000 0.507 59 V N -0.250 119.769 119.914 0.174 0.000 2.612 59 V HA 0.631 4.751 4.120 0.000 0.000 0.301 59 V C 0.151 176.392 176.094 0.245 0.000 1.059 59 V CA -0.250 62.192 62.300 0.236 0.000 0.886 59 V CB 1.943 33.841 31.823 0.126 0.000 1.007 59 V HN 0.450 nan 8.190 nan 0.000 0.426 60 S N 5.644 121.533 115.700 0.315 0.000 2.480 60 S HA 0.752 5.222 4.470 0.000 0.000 0.286 60 S C -0.536 174.381 174.600 0.528 0.000 1.180 60 S CA -0.550 57.824 58.200 0.291 0.000 1.075 60 S CB 0.369 63.719 63.200 0.250 0.000 0.996 60 S HN 0.847 nan 8.310 nan 0.000 0.487 61 K N 1.888 122.505 120.400 0.361 0.000 2.556 61 K HA 0.831 5.151 4.320 0.000 0.000 0.274 61 K C -1.621 174.972 176.600 -0.011 0.000 0.966 61 K CA -1.060 55.328 56.287 0.167 0.000 0.865 61 K CB 1.447 34.019 32.500 0.120 0.000 1.444 61 K HN 0.575 nan 8.250 nan 0.000 0.433 62 A N 1.386 124.030 122.820 -0.294 0.000 2.606 62 A HA 0.648 4.968 4.320 0.000 0.000 0.293 62 A C -1.776 175.723 177.584 -0.143 0.000 1.082 62 A CA -0.940 50.989 52.037 -0.180 0.000 0.685 62 A CB 1.685 20.575 19.000 -0.184 0.000 1.284 62 A HN 0.721 nan 8.150 nan 0.000 0.408 63 N N 0.064 118.741 118.700 -0.039 0.000 2.249 63 N HA 0.613 5.353 4.740 0.000 0.000 0.296 63 N C -1.851 173.705 175.510 0.077 0.000 1.051 63 N CA -0.200 52.845 53.050 -0.008 0.000 0.815 63 N CB 1.936 40.403 38.487 -0.033 0.000 1.487 63 N HN 0.549 nan 8.380 nan 0.000 0.475 64 F N 1.144 121.042 119.950 -0.088 0.000 2.444 64 F HA 0.566 5.093 4.527 0.000 0.000 0.342 64 F C -0.455 175.291 175.800 -0.090 0.000 1.121 64 F CA -0.735 57.218 58.000 -0.079 0.000 0.997 64 F CB 1.032 39.974 39.000 -0.097 0.000 1.130 64 F HN 0.210 nan 8.300 nan 0.000 0.454 65 S N 6.770 122.076 115.700 -0.657 0.000 2.482 65 S HA 0.659 5.129 4.470 0.000 0.000 0.303 65 S C -0.572 173.580 174.600 -0.746 0.000 1.091 65 S CA -0.565 57.291 58.200 -0.572 0.000 1.057 65 S CB 1.251 64.285 63.200 -0.277 0.000 1.031 65 S HN 0.527 nan 8.310 nan 0.000 0.485 66 I N 2.689 122.927 120.570 -0.553 0.000 2.390 66 I HA 0.207 4.377 4.170 0.000 0.000 0.283 66 I C 0.897 176.870 176.117 -0.239 0.000 1.016 66 I CA -0.214 60.838 61.300 -0.412 0.000 1.151 66 I CB 1.637 39.419 38.000 -0.364 0.000 1.293 66 I HN 0.591 nan 8.210 nan 0.000 0.458 67 S N 4.572 120.161 115.700 -0.184 0.000 2.338 67 S HA -0.061 4.409 4.470 0.000 0.000 0.218 67 S C 1.081 175.618 174.600 -0.105 0.000 1.032 67 S CA 0.944 59.069 58.200 -0.126 0.000 0.999 67 S CB -0.062 63.079 63.200 -0.098 0.000 0.905 67 S HN 0.608 nan 8.310 nan 0.000 0.439 68 R N 0.784 121.226 120.500 -0.096 0.000 2.371 68 R HA 0.409 4.749 4.340 0.000 0.000 0.312 68 R C -0.919 175.333 176.300 -0.080 0.000 0.980 68 R CA -0.496 55.557 56.100 -0.078 0.000 0.867 68 R CB 0.571 30.835 30.300 -0.060 0.000 1.163 68 R HN 0.118 nan 8.270 nan 0.000 0.492 69 M N 3.798 123.348 119.600 -0.083 0.000 2.252 69 M HA 0.105 4.586 4.480 0.000 0.000 0.348 69 M C -0.667 175.597 176.300 -0.061 0.000 1.334 69 M CA 0.854 56.107 55.300 -0.079 0.000 1.071 69 M CB 0.873 33.419 32.600 -0.090 0.000 1.763 69 M HN 0.723 nan 8.290 nan 0.000 0.452 70 T N 1.128 115.652 114.554 -0.050 0.000 2.887 70 T HA 0.436 4.786 4.350 0.000 0.000 0.292 70 T C 0.530 175.217 174.700 -0.022 0.000 1.087 70 T CA -0.867 61.211 62.100 -0.038 0.000 1.009 70 T CB 1.178 70.018 68.868 -0.046 0.000 1.203 70 T HN 0.695 nan 8.240 nan 0.000 0.518 71 Q N 0.452 120.253 119.800 0.002 0.000 2.050 71 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 71 Q C 1.597 177.633 176.000 0.060 0.000 0.980 71 Q CA 2.232 58.059 55.803 0.041 0.000 0.840 71 Q CB -0.507 28.279 28.738 0.079 0.000 0.898 71 Q HN 0.964 nan 8.270 nan 0.000 0.424 72 D N -0.165 120.264 120.400 0.049 0.000 2.411 72 D HA -0.165 4.475 4.640 0.000 0.000 0.226 72 D C 1.091 177.397 176.300 0.010 0.000 0.988 72 D CA 0.859 54.888 54.000 0.049 0.000 0.938 72 D CB -0.089 40.533 40.800 -0.298 0.000 0.883 72 D HN 0.261 nan 8.370 nan 0.000 0.525 73 L N -0.753 120.478 121.223 0.014 0.000 2.766 73 L HA 0.417 4.757 4.340 0.000 0.000 0.242 73 L C 0.878 177.787 176.870 0.066 0.000 1.136 73 L CA -0.461 54.421 54.840 0.069 0.000 0.933 73 L CB 0.188 42.313 42.059 0.110 0.000 1.241 73 L HN 0.085 nan 8.230 nan 0.000 0.522 74 A N 0.230 123.028 122.820 -0.036 0.000 2.340 74 A HA 0.722 5.042 4.320 0.000 0.000 0.268 74 A C 0.500 177.806 177.584 -0.464 0.000 1.100 74 A CA 0.561 52.502 52.037 -0.160 0.000 0.803 74 A CB 0.609 19.543 19.000 -0.110 0.000 1.043 74 A HN 0.303 nan 8.150 nan 0.000 0.488 75 G N -0.479 107.808 108.800 -0.855 0.000 2.350 75 G HA2 0.417 4.377 3.960 0.000 0.000 0.276 75 G HA3 0.417 4.377 3.960 0.000 0.000 0.276 75 G C -0.757 173.676 174.900 -0.779 0.000 1.313 75 G CA -0.155 44.120 45.100 -1.375 0.000 0.903 75 G HN 0.923 nan 8.290 nan 0.000 0.490 76 T N 0.986 115.253 114.554 -0.479 0.000 2.767 76 T HA 0.629 4.979 4.350 0.000 0.000 0.284 76 T C -1.132 173.431 174.700 -0.229 0.000 0.973 76 T CA 0.204 62.221 62.100 -0.139 0.000 0.996 76 T CB 0.717 69.607 68.868 0.037 0.000 0.927 76 T HN 0.361 nan 8.240 nan 0.000 0.456 77 Y N 1.860 122.102 120.300 -0.096 0.000 2.446 77 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 77 Y C 0.817 176.694 175.900 -0.038 0.000 1.055 77 Y CA -1.013 57.037 58.100 -0.084 0.000 1.101 77 Y CB 1.540 39.946 38.460 -0.091 0.000 1.221 77 Y HN 0.360 nan 8.280 nan 0.000 0.460 78 R N 1.134 121.721 120.500 0.145 0.000 2.621 78 R HA 0.550 4.890 4.340 0.000 0.000 0.284 78 R C -1.802 174.506 176.300 0.015 0.000 0.998 78 R CA -0.660 55.460 56.100 0.033 0.000 0.895 78 R CB 2.017 32.331 30.300 0.023 0.000 1.195 78 R HN 0.736 nan 8.270 nan 0.000 0.450 79 c N 3.767 122.295 118.600 -0.120 0.000 2.303 79 c HA 0.587 5.157 4.570 0.000 0.000 0.326 79 c C -1.019 172.939 174.090 -0.221 0.000 1.285 79 c CA -0.484 55.809 56.329 -0.060 0.000 1.675 79 c CB -0.151 42.345 42.510 -0.023 0.000 2.289 79 c HN 0.716 nan 8.230 nan 0.000 0.512 80 Y N 3.023 123.326 120.300 0.005 0.000 2.352 80 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 80 Y C 0.812 176.572 175.900 -0.234 0.000 0.992 80 Y CA -0.129 57.909 58.100 -0.103 0.000 1.100 80 Y CB 1.691 40.083 38.460 -0.113 0.000 1.192 80 Y HN 0.835 nan 8.280 nan 0.000 0.458 81 G N 0.856 109.384 108.800 -0.453 0.000 2.356 81 G HA2 0.468 4.428 3.960 0.000 0.000 0.322 81 G HA3 0.468 4.428 3.960 0.000 0.000 0.322 81 G C -1.057 173.191 174.900 -1.087 0.000 1.125 81 G CA -0.653 43.625 45.100 -1.370 0.000 0.885 81 G HN 0.507 nan 8.290 nan 0.000 0.467 82 S N 1.682 117.012 115.700 -0.616 0.000 2.594 82 S HA 0.608 5.078 4.470 0.000 0.000 0.296 82 S C 0.110 174.891 174.600 0.301 0.000 1.124 82 S CA -0.630 57.568 58.200 -0.002 0.000 1.011 82 S CB 1.265 64.573 63.200 0.179 0.000 1.016 82 S HN 0.492 nan 8.310 nan 0.000 0.485 83 V N 4.117 124.232 119.914 0.334 0.000 3.665 83 V HA 0.473 4.593 4.120 0.000 0.000 0.279 83 V C 1.666 177.832 176.094 0.119 0.000 1.000 83 V CA 0.180 62.629 62.300 0.247 0.000 0.935 83 V CB 0.332 32.267 31.823 0.187 0.000 1.240 83 V HN 1.154 nan 8.190 nan 0.000 0.418 84 T N -0.152 114.450 114.554 0.079 0.000 10.479 84 T HA -0.414 3.937 4.350 0.000 0.000 0.411 84 T C 1.170 175.925 174.700 0.091 0.000 1.504 84 T CA 2.755 64.892 62.100 0.063 0.000 2.475 84 T CB -1.315 67.584 68.868 0.051 0.000 2.895 84 T HN 1.655 nan 8.240 nan 0.000 1.096 85 H N -0.339 118.624 119.070 -0.178 0.000 3.898 85 H HA -0.200 4.356 4.556 0.000 0.000 0.171 85 H C -0.302 174.918 175.328 -0.181 0.000 0.920 85 H CA 1.644 57.473 56.048 -0.365 0.000 1.238 85 H CB -1.873 27.732 29.762 -0.262 0.000 0.997 85 H HN 0.627 nan 8.280 nan 0.000 0.380 86 S N 3.471 119.031 115.700 -0.233 0.000 2.548 86 S HA 0.399 4.869 4.470 0.000 0.000 0.277 86 S C -2.088 172.377 174.600 -0.225 0.000 1.315 86 S CA -0.466 57.582 58.200 -0.253 0.000 1.050 86 S CB 1.636 64.783 63.200 -0.089 0.000 0.918 86 S HN 0.309 nan 8.310 nan 0.000 0.497 87 P HA 0.080 nan 4.420 nan 0.000 0.268 87 P C -0.553 176.490 177.300 -0.429 0.000 1.208 87 P CA 0.033 62.807 63.100 -0.543 0.000 0.777 87 P CB -0.032 31.112 31.700 -0.926 0.000 0.875 88 Y N -0.896 119.370 120.300 -0.056 0.000 3.825 88 Y HA -0.198 4.352 4.550 0.000 0.000 0.221 88 Y C 0.378 176.249 175.900 -0.048 0.000 1.195 88 Y CA 0.413 58.472 58.100 -0.068 0.000 1.699 88 Y CB -2.921 35.501 38.460 -0.062 0.000 1.531 88 Y HN 0.421 nan 8.280 nan 0.000 0.640 89 Q N 0.555 120.394 119.800 0.066 0.000 3.484 89 Q HA 0.533 4.873 4.340 0.000 0.000 0.255 89 Q C -0.063 175.967 176.000 0.049 0.000 0.909 89 Q CA -0.012 55.825 55.803 0.056 0.000 0.774 89 Q CB 1.056 29.823 28.738 0.049 0.000 1.431 89 Q HN 0.294 nan 8.270 nan 0.000 0.423 90 V N -1.230 118.700 119.914 0.027 0.000 3.345 90 V HA 0.853 4.973 4.120 0.000 0.000 0.308 90 V C 0.448 176.573 176.094 0.051 0.000 1.168 90 V CA -0.531 61.776 62.300 0.012 0.000 1.024 90 V CB 1.621 33.424 31.823 -0.033 0.000 1.211 90 V HN 0.457 nan 8.190 nan 0.000 0.461 91 S N 0.715 116.432 115.700 0.029 0.000 2.719 91 S HA 0.838 5.309 4.470 0.000 0.000 0.285 91 S C 0.455 175.125 174.600 0.116 0.000 1.137 91 S CA -0.201 58.037 58.200 0.064 0.000 1.012 91 S CB 0.941 64.149 63.200 0.013 0.000 1.134 91 S HN 2.100 nan 8.310 nan 0.000 0.544 92 A N 1.676 124.536 122.820 0.067 0.000 2.448 92 A HA 0.541 4.861 4.320 0.000 0.000 0.239 92 A C -2.127 175.391 177.584 -0.109 0.000 1.080 92 A CA -1.189 50.869 52.037 0.035 0.000 0.779 92 A CB -0.857 18.151 19.000 0.013 0.000 1.026 92 A HN 0.756 nan 8.150 nan 0.000 0.499 93 P HA 0.229 nan 4.420 nan 0.000 0.279 93 P C -0.152 176.941 177.300 -0.345 0.000 1.252 93 P CA -0.236 62.454 63.100 -0.683 0.000 0.811 93 P CB 1.203 32.462 31.700 -0.734 0.000 1.035 94 S N 0.853 116.351 115.700 -0.337 0.000 2.614 94 S HA 0.174 4.644 4.470 0.000 0.000 0.265 94 S C 0.127 174.650 174.600 -0.129 0.000 1.303 94 S CA -0.557 57.536 58.200 -0.179 0.000 1.000 94 S CB -0.174 62.938 63.200 -0.146 0.000 0.935 94 S HN 0.339 nan 8.310 nan 0.000 0.551 95 D N 2.834 123.192 120.400 -0.071 0.000 2.419 95 D HA 0.243 4.883 4.640 0.000 0.000 0.236 95 D C -1.900 174.394 176.300 -0.009 0.000 1.165 95 D CA -0.831 53.154 54.000 -0.026 0.000 0.882 95 D CB 0.006 40.810 40.800 0.007 0.000 1.201 95 D HN 0.434 nan 8.370 nan 0.000 0.443 96 P HA 0.163 nan 4.420 nan 0.000 0.272 96 P C -0.724 176.621 177.300 0.075 0.000 1.223 96 P CA -0.520 62.612 63.100 0.052 0.000 0.784 96 P CB 0.830 32.573 31.700 0.072 0.000 0.923 97 L N 2.469 123.740 121.223 0.080 0.000 2.439 97 L HA 0.433 4.773 4.340 0.000 0.000 0.270 97 L C -1.058 175.864 176.870 0.086 0.000 0.972 97 L CA -0.331 54.542 54.840 0.056 0.000 0.836 97 L CB 1.485 43.543 42.059 -0.001 0.000 1.255 97 L HN 0.155 nan 8.230 nan 0.000 0.404 98 D N 6.196 126.638 120.400 0.070 0.000 2.277 98 D HA 0.343 4.983 4.640 0.000 0.000 0.249 98 D C -0.285 175.997 176.300 -0.030 0.000 1.134 98 D CA 0.041 54.090 54.000 0.082 0.000 0.863 98 D CB 1.894 42.810 40.800 0.192 0.000 1.143 98 D HN 0.283 nan 8.370 nan 0.000 0.458 99 I N 3.191 123.730 120.570 -0.051 0.000 2.330 99 I HA 0.174 4.344 4.170 0.000 0.000 0.286 99 I C 0.096 176.086 176.117 -0.212 0.000 1.025 99 I CA -0.681 60.539 61.300 -0.133 0.000 1.197 99 I CB 1.023 38.980 38.000 -0.071 0.000 1.358 99 I HN -0.033 nan 8.210 nan 0.000 0.467 100 V N 7.378 127.083 119.914 -0.348 0.000 2.427 100 V HA 0.426 4.546 4.120 0.000 0.000 0.286 100 V C 0.269 176.086 176.094 -0.462 0.000 1.034 100 V CA -0.787 61.198 62.300 -0.525 0.000 0.893 100 V CB 2.674 33.770 31.823 -1.211 0.000 0.982 100 V HN 0.546 nan 8.190 nan 0.000 0.452 101 I N 6.643 127.013 120.570 -0.334 0.000 2.325 101 I HA 0.474 4.644 4.170 0.000 0.000 0.291 101 I C 0.148 176.121 176.117 -0.240 0.000 1.019 101 I CA -0.230 60.934 61.300 -0.227 0.000 1.302 101 I CB 0.426 38.356 38.000 -0.116 0.000 1.401 101 I HN 0.758 nan 8.210 nan 0.000 0.485 102 I N 4.439 124.886 120.570 -0.205 0.000 3.619 102 I HA 0.730 4.900 4.170 0.000 0.000 0.284 102 I C 1.091 177.219 176.117 0.019 0.000 1.240 102 I CA -0.506 60.741 61.300 -0.088 0.000 1.016 102 I CB 1.073 39.001 38.000 -0.120 0.000 1.374 102 I HN 0.730 nan 8.210 nan 0.000 0.553 103 G N 1.045 109.928 108.800 0.138 0.000 2.225 103 G HA2 -0.225 3.735 3.960 0.000 0.000 0.267 103 G HA3 -0.225 3.735 3.960 0.000 0.000 0.267 103 G C 0.350 175.252 174.900 0.005 0.000 1.024 103 G CA 0.736 45.898 45.100 0.103 0.000 0.784 103 G HN 0.615 nan 8.290 nan 0.000 0.507 104 L N -2.179 118.989 121.223 -0.091 0.000 2.416 104 L HA 0.340 4.680 4.340 0.000 0.000 0.216 104 L C 0.837 177.380 176.870 -0.545 0.000 1.098 104 L CA 0.393 54.987 54.840 -0.411 0.000 0.840 104 L CB 0.077 41.719 42.059 -0.694 0.000 0.981 104 L HN 0.329 nan 8.230 nan 0.000 0.462 105 Y N -0.896 119.551 120.300 0.246 0.000 2.605 105 Y HA 0.263 4.813 4.550 0.000 0.000 0.343 105 Y C 0.102 176.166 175.900 0.274 0.000 1.036 105 Y CA -2.161 56.117 58.100 0.297 0.000 1.065 105 Y CB 0.685 39.433 38.460 0.480 0.000 1.288 105 Y HN -0.022 nan 8.280 nan 0.000 0.481 106 E N 1.448 121.905 120.200 0.429 0.000 2.481 106 E HA 0.060 4.410 4.350 0.000 0.000 0.263 106 E C -0.919 175.876 176.600 0.324 0.000 0.992 106 E CA -0.605 55.975 56.400 0.301 0.000 0.938 106 E CB 0.442 30.284 29.700 0.235 0.000 0.933 106 E HN 0.580 nan 8.360 nan 0.000 0.453 107 K N 2.459 122.986 120.400 0.211 0.000 2.355 107 K HA 0.297 4.617 4.320 0.000 0.000 0.270 107 K C -2.448 174.260 176.600 0.180 0.000 1.003 107 K CA -1.356 55.026 56.287 0.159 0.000 0.957 107 K CB 0.190 32.734 32.500 0.073 0.000 0.939 107 K HN 0.264 nan 8.250 nan 0.000 0.482 108 P HA 0.111 nan 4.420 nan 0.000 0.278 108 P C -1.164 176.171 177.300 0.059 0.000 1.258 108 P CA -0.860 62.347 63.100 0.179 0.000 0.811 108 P CB 1.224 33.042 31.700 0.197 0.000 1.063 109 S N 0.796 116.519 115.700 0.039 0.000 2.462 109 S HA 0.622 5.092 4.470 0.000 0.000 0.294 109 S C -0.640 173.936 174.600 -0.040 0.000 1.144 109 S CA -0.685 57.517 58.200 0.002 0.000 1.088 109 S CB 0.461 63.669 63.200 0.015 0.000 1.009 109 S HN 0.345 nan 8.310 nan 0.000 0.484 110 L N 2.850 124.043 121.223 -0.048 0.000 2.341 110 L HA 0.791 5.132 4.340 0.000 0.000 0.278 110 L C -0.395 176.445 176.870 -0.050 0.000 1.005 110 L CA 0.015 54.815 54.840 -0.066 0.000 0.818 110 L CB 1.770 43.782 42.059 -0.078 0.000 1.259 110 L HN 1.000 nan 8.230 nan 0.000 0.418 111 S N 3.392 119.059 115.700 -0.055 0.000 2.599 111 S HA 1.003 5.473 4.470 0.000 0.000 0.287 111 S C -0.721 173.843 174.600 -0.060 0.000 1.105 111 S CA -0.422 57.750 58.200 -0.046 0.000 0.899 111 S CB 1.707 64.885 63.200 -0.037 0.000 1.100 111 S HN 1.064 nan 8.310 nan 0.000 0.482 112 A N 1.247 124.034 122.820 -0.055 0.000 2.365 112 A HA 0.816 5.136 4.320 0.000 0.000 0.318 112 A C -0.985 176.569 177.584 -0.050 0.000 1.091 112 A CA -0.716 51.280 52.037 -0.069 0.000 0.763 112 A CB 1.320 20.271 19.000 -0.081 0.000 1.248 112 A HN 0.633 nan 8.150 nan 0.000 0.442 113 Q N 1.865 121.634 119.800 -0.051 0.000 2.365 113 Q HA 0.410 4.750 4.340 0.000 0.000 0.269 113 Q C -2.146 173.832 176.000 -0.036 0.000 1.061 113 Q CA -2.189 53.591 55.803 -0.038 0.000 0.816 113 Q CB 2.208 30.925 28.738 -0.035 0.000 1.325 113 Q HN 0.547 nan 8.270 nan 0.000 0.446 114 P HA -0.007 nan 4.420 nan 0.000 0.226 114 P C 0.055 177.343 177.300 -0.021 0.000 1.153 114 P CA 0.747 63.833 63.100 -0.022 0.000 0.777 114 P CB 0.735 32.425 31.700 -0.017 0.000 0.794 115 G N -0.054 108.733 108.800 -0.022 0.000 2.523 115 G HA2 0.329 4.289 3.960 0.000 0.000 0.291 115 G HA3 0.329 4.289 3.960 0.000 0.000 0.291 115 G C -2.703 172.186 174.900 -0.019 0.000 1.450 115 G CA -0.779 44.310 45.100 -0.018 0.000 0.790 115 G HN -0.329 nan 8.290 nan 0.000 0.496 116 P HA 0.068 nan 4.420 nan 0.000 0.230 116 P C 0.298 177.602 177.300 0.007 0.000 1.158 116 P CA 0.874 63.971 63.100 -0.005 0.000 0.769 116 P CB 0.314 32.015 31.700 0.002 0.000 0.807 117 T N 1.276 115.833 114.554 0.005 0.000 2.930 117 T HA 0.417 4.767 4.350 0.000 0.000 0.313 117 T C -0.405 174.299 174.700 0.008 0.000 1.019 117 T CA -0.510 61.597 62.100 0.012 0.000 1.004 117 T CB 1.709 70.584 68.868 0.012 0.000 0.987 117 T HN -0.109 nan 8.240 nan 0.000 0.456 118 V N 2.118 122.038 119.914 0.011 0.000 2.823 118 V HA 0.710 4.830 4.120 0.000 0.000 0.312 118 V C -0.213 175.889 176.094 0.013 0.000 1.072 118 V CA -1.279 61.025 62.300 0.008 0.000 0.937 118 V CB 1.867 33.691 31.823 0.001 0.000 1.013 118 V HN 0.808 nan 8.190 nan 0.000 0.430 119 L N 3.626 124.855 121.223 0.010 0.000 2.439 119 L HA 0.631 4.971 4.340 0.000 0.000 0.269 119 L C 1.248 178.125 176.870 0.013 0.000 1.179 119 L CA 0.203 55.051 54.840 0.013 0.000 0.828 119 L CB 1.236 43.300 42.059 0.010 0.000 1.106 119 L HN 1.181 nan 8.230 nan 0.000 0.467 120 A N 2.889 125.719 122.820 0.017 0.000 2.583 120 A HA 0.309 4.629 4.320 0.000 0.000 0.231 120 A C 1.335 178.921 177.584 0.004 0.000 1.065 120 A CA 0.725 52.769 52.037 0.012 0.000 0.760 120 A CB -0.341 18.669 19.000 0.017 0.000 1.001 120 A HN 1.386 nan 8.150 nan 0.000 0.509 121 G N 0.140 108.938 108.800 -0.004 0.000 2.377 121 G HA2 -0.307 3.653 3.960 0.000 0.000 0.250 121 G HA3 -0.307 3.653 3.960 0.000 0.000 0.250 121 G C 0.434 175.331 174.900 -0.005 0.000 1.039 121 G CA 0.885 45.982 45.100 -0.006 0.000 0.625 121 G HN 1.149 nan 8.290 nan 0.000 0.526 122 E N 0.538 120.736 120.200 -0.003 0.000 2.428 122 E HA 0.380 4.730 4.350 0.000 0.000 0.257 122 E C -0.010 176.586 176.600 -0.007 0.000 1.197 122 E CA -0.280 56.117 56.400 -0.004 0.000 0.974 122 E CB 0.155 29.854 29.700 -0.003 0.000 0.976 122 E HN 0.316 nan 8.360 nan 0.000 0.463 123 N N 0.341 119.036 118.700 -0.010 0.000 2.362 123 N HA 0.346 5.086 4.740 0.000 0.000 0.298 123 N C -1.460 174.039 175.510 -0.018 0.000 1.048 123 N CA -0.525 52.517 53.050 -0.013 0.000 0.858 123 N CB 1.778 40.258 38.487 -0.012 0.000 1.218 123 N HN 0.283 nan 8.380 nan 0.000 0.488 124 V N -1.166 118.733 119.914 -0.025 0.000 3.102 124 V HA 0.858 4.978 4.120 0.000 0.000 0.312 124 V C -0.364 175.704 176.094 -0.044 0.000 1.135 124 V CA -0.698 61.579 62.300 -0.039 0.000 1.022 124 V CB 1.707 33.498 31.823 -0.053 0.000 1.056 124 V HN 0.572 nan 8.190 nan 0.000 0.436 125 T N 2.503 117.026 114.554 -0.052 0.000 3.071 125 T HA 0.626 4.976 4.350 0.000 0.000 0.311 125 T C -1.164 173.504 174.700 -0.052 0.000 1.042 125 T CA -0.407 61.668 62.100 -0.041 0.000 1.028 125 T CB 0.896 69.746 68.868 -0.030 0.000 1.068 125 T HN 0.791 nan 8.240 nan 0.000 0.451 126 L N 3.549 124.746 121.223 -0.043 0.000 2.307 126 L HA 0.653 4.993 4.340 0.000 0.000 0.282 126 L C 0.328 177.224 176.870 0.044 0.000 1.051 126 L CA -0.774 54.033 54.840 -0.055 0.000 0.804 126 L CB 1.844 43.806 42.059 -0.162 0.000 1.197 126 L HN 0.538 nan 8.230 nan 0.000 0.431 127 S N 1.508 117.202 115.700 -0.009 0.000 2.596 127 S HA 0.378 4.848 4.470 0.000 0.000 0.318 127 S C -0.641 173.907 174.600 -0.086 0.000 1.097 127 S CA -0.520 57.667 58.200 -0.021 0.000 1.080 127 S CB 0.983 64.152 63.200 -0.051 0.000 0.991 127 S HN 0.574 nan 8.310 nan 0.000 0.471 128 c N 3.975 122.481 118.600 -0.156 0.000 2.330 128 c HA 0.833 5.403 4.570 0.000 0.000 0.344 128 c C 0.742 174.494 174.090 -0.562 0.000 1.273 128 c CA -0.582 55.516 56.329 -0.385 0.000 1.879 128 c CB -0.400 41.791 42.510 -0.532 0.000 2.376 128 c HN 0.927 nan 8.230 nan 0.000 0.534 129 S N 2.099 117.619 115.700 -0.298 0.000 2.651 129 S HA 0.912 5.382 4.470 0.000 0.000 0.279 129 S C -0.900 173.776 174.600 0.126 0.000 1.148 129 S CA -0.579 57.572 58.200 -0.083 0.000 0.837 129 S CB 1.896 65.081 63.200 -0.025 0.000 1.138 129 S HN 1.043 nan 8.310 nan 0.000 0.478 130 S N -0.612 115.238 115.700 0.249 0.000 2.614 130 S HA 0.395 4.865 4.470 0.000 0.000 0.280 130 S C -0.092 174.643 174.600 0.224 0.000 1.111 130 S CA -0.761 57.587 58.200 0.248 0.000 0.847 130 S CB 1.162 64.579 63.200 0.362 0.000 1.079 130 S HN 0.734 nan 8.310 nan 0.000 0.452 131 R N 1.040 121.622 120.500 0.138 0.000 2.189 131 R HA 0.120 4.460 4.340 0.000 0.000 0.218 131 R C 0.426 176.760 176.300 0.057 0.000 1.074 131 R CA 0.503 56.682 56.100 0.133 0.000 0.991 131 R CB -0.336 30.013 30.300 0.082 0.000 0.883 131 R HN 0.545 nan 8.270 nan 0.000 0.457 132 S N 1.103 116.717 115.700 -0.145 0.000 2.565 132 S HA 0.028 4.498 4.470 0.000 0.000 0.276 132 S C 0.605 174.689 174.600 -0.860 0.000 1.326 132 S CA -0.401 57.506 58.200 -0.487 0.000 1.045 132 S CB 1.484 64.232 63.200 -0.754 0.000 0.918 132 S HN 0.271 nan 8.310 nan 0.000 0.505 133 S N 2.964 118.086 115.700 -0.963 0.000 4.085 133 S HA 0.175 4.645 4.470 0.000 0.000 0.189 133 S C -0.466 173.609 174.600 -0.876 0.000 1.392 133 S CA -0.500 56.799 58.200 -1.501 0.000 0.972 133 S CB -0.877 61.769 63.200 -0.924 0.000 1.482 133 S HN 0.485 nan 8.310 nan 0.000 0.446 134 Y N 1.571 121.426 120.300 -0.742 0.000 2.411 134 Y HA 0.215 4.766 4.550 0.000 0.000 0.333 134 Y C 1.186 176.723 175.900 -0.605 0.000 1.186 134 Y CA -0.952 56.621 58.100 -0.879 0.000 1.381 134 Y CB 0.400 38.259 38.460 -1.001 0.000 1.273 134 Y HN 0.379 nan 8.280 nan 0.000 0.546 135 D N 0.941 121.139 120.400 -0.335 0.000 2.346 135 D HA 0.064 4.704 4.640 0.000 0.000 0.206 135 D C 0.257 176.433 176.300 -0.207 0.000 1.001 135 D CA 1.015 54.926 54.000 -0.149 0.000 0.871 135 D CB 0.411 41.212 40.800 0.001 0.000 0.943 135 D HN 0.328 nan 8.370 nan 0.000 0.518 136 M N -0.136 119.219 119.600 -0.409 0.000 2.531 136 M HA 0.287 4.767 4.480 0.000 0.000 0.286 136 M C -1.626 174.217 176.300 -0.763 0.000 1.232 136 M CA -0.591 54.428 55.300 -0.468 0.000 0.877 136 M CB 2.463 34.806 32.600 -0.428 0.000 1.726 136 M HN -0.243 nan 8.290 nan 0.000 0.463 137 Y N 1.379 121.434 120.300 -0.409 0.000 2.373 137 Y HA 0.446 4.996 4.550 0.000 0.000 0.336 137 Y C -0.164 175.515 175.900 -0.368 0.000 0.979 137 Y CA -0.598 57.332 58.100 -0.284 0.000 1.080 137 Y CB 1.315 39.825 38.460 0.082 0.000 1.190 137 Y HN 0.452 nan 8.280 nan 0.000 0.446 138 H N 4.388 123.397 119.070 -0.100 0.000 2.476 138 H HA 0.408 4.964 4.556 0.000 0.000 0.328 138 H C -1.221 174.004 175.328 -0.171 0.000 1.073 138 H CA -0.807 55.084 56.048 -0.261 0.000 1.229 138 H CB 2.598 31.793 29.762 -0.945 0.000 1.432 138 H HN 0.494 nan 8.280 nan 0.000 0.477 139 L N 3.329 124.417 121.223 -0.225 0.000 2.305 139 L HA 0.293 4.633 4.340 0.000 0.000 0.284 139 L C -0.099 176.772 176.870 0.001 0.000 1.013 139 L CA -0.365 54.291 54.840 -0.307 0.000 0.819 139 L CB 1.297 42.802 42.059 -0.923 0.000 1.227 139 L HN 0.620 nan 8.230 nan 0.000 0.417 140 S N 4.730 120.507 115.700 0.128 0.000 2.482 140 S HA 0.689 5.159 4.470 0.000 0.000 0.303 140 S C -0.508 174.114 174.600 0.037 0.000 1.091 140 S CA -0.885 57.402 58.200 0.145 0.000 1.057 140 S CB 1.664 65.016 63.200 0.252 0.000 1.031 140 S HN 0.751 nan 8.310 nan 0.000 0.485 141 R N 1.733 122.192 120.500 -0.069 0.000 2.310 141 R HA 0.279 4.619 4.340 0.000 0.000 0.324 141 R C -0.410 175.763 176.300 -0.212 0.000 0.955 141 R CA -0.347 55.542 56.100 -0.352 0.000 0.830 141 R CB 0.789 30.826 30.300 -0.438 0.000 1.154 141 R HN 0.896 nan 8.270 nan 0.000 0.458 142 E N 2.917 122.991 120.200 -0.210 0.000 2.905 142 E HA -0.089 4.261 4.350 0.000 0.000 0.240 142 E C 0.508 177.050 176.600 -0.098 0.000 0.990 142 E CA 1.807 58.140 56.400 -0.112 0.000 0.954 142 E CB 0.132 29.773 29.700 -0.100 0.000 0.908 142 E HN 0.945 nan 8.360 nan 0.000 0.532 143 G N 3.925 112.691 108.800 -0.057 0.000 2.253 143 G HA2 -0.252 3.708 3.960 0.000 0.000 0.209 143 G HA3 -0.252 3.708 3.960 0.000 0.000 0.209 143 G C 0.100 174.987 174.900 -0.022 0.000 0.997 143 G CA -0.012 45.065 45.100 -0.038 0.000 0.640 143 G HN 0.559 nan 8.290 nan 0.000 0.496 144 E N 0.498 120.684 120.200 -0.024 0.000 2.197 144 E HA 0.677 5.028 4.350 0.000 0.000 0.281 144 E C 1.372 177.973 176.600 0.001 0.000 0.995 144 E CA 0.109 56.515 56.400 0.011 0.000 0.808 144 E CB 1.343 31.058 29.700 0.026 0.000 1.093 144 E HN 0.390 nan 8.360 nan 0.000 0.394 145 A N 4.162 126.981 122.820 -0.002 0.000 1.877 145 A HA -0.111 4.209 4.320 0.000 0.000 0.216 145 A C 0.248 177.666 177.584 -0.276 0.000 1.186 145 A CA 1.298 53.250 52.037 -0.142 0.000 0.620 145 A CB -0.371 18.529 19.000 -0.166 0.000 0.822 145 A HN 0.657 nan 8.150 nan 0.000 0.443 146 H N -0.545 118.559 119.070 0.057 0.000 2.472 146 H HA 0.593 5.150 4.556 0.000 0.000 0.338 146 H C -0.731 174.663 175.328 0.110 0.000 1.133 146 H CA -0.682 55.418 56.048 0.087 0.000 1.216 146 H CB 0.945 30.758 29.762 0.085 0.000 1.497 146 H HN 0.284 nan 8.280 nan 0.000 0.500 147 E N 1.170 121.524 120.200 0.257 0.000 2.250 147 E HA 0.406 4.756 4.350 0.000 0.000 0.269 147 E C -0.251 176.483 176.600 0.223 0.000 1.018 147 E CA -0.773 55.765 56.400 0.229 0.000 0.873 147 E CB 1.061 30.935 29.700 0.290 0.000 1.134 147 E HN 0.386 nan 8.360 nan 0.000 0.403 148 R N 1.305 121.907 120.500 0.169 0.000 2.368 148 R HA 0.448 4.788 4.340 0.000 0.000 0.302 148 R C -0.146 176.312 176.300 0.263 0.000 1.002 148 R CA -0.652 55.575 56.100 0.211 0.000 0.929 148 R CB 1.023 31.465 30.300 0.236 0.000 1.073 148 R HN 0.510 nan 8.270 nan 0.000 0.464 149 R N 2.912 123.576 120.500 0.273 0.000 2.637 149 R HA 0.605 4.945 4.340 0.000 0.000 0.291 149 R C -1.085 175.306 176.300 0.151 0.000 0.963 149 R CA -0.813 55.395 56.100 0.179 0.000 0.901 149 R CB 1.379 31.724 30.300 0.075 0.000 1.160 149 R HN 0.384 nan 8.270 nan 0.000 0.457 150 L N 2.333 123.597 121.223 0.068 0.000 2.482 150 L HA 0.467 4.807 4.340 0.000 0.000 0.263 150 L C -2.581 174.235 176.870 -0.090 0.000 0.957 150 L CA -2.537 52.230 54.840 -0.121 0.000 0.836 150 L CB 3.413 45.144 42.059 -0.547 0.000 1.324 150 L HN 0.473 nan 8.230 nan 0.000 0.406 151 P HA 0.108 nan 4.420 nan 0.000 0.268 151 P C -0.926 176.378 177.300 0.007 0.000 1.204 151 P CA -0.167 62.905 63.100 -0.046 0.000 0.768 151 P CB 0.827 32.505 31.700 -0.037 0.000 0.842 152 A N 3.658 126.510 122.820 0.053 0.000 2.302 152 A HA 0.572 4.893 4.320 0.000 0.000 0.295 152 A C 0.761 178.446 177.584 0.168 0.000 1.235 152 A CA -0.134 52.023 52.037 0.200 0.000 0.876 152 A CB -0.214 18.925 19.000 0.230 0.000 1.133 152 A HN 0.583 nan 8.150 nan 0.000 0.533 153 G N 2.742 111.609 108.800 0.113 0.000 2.400 153 G HA2 0.564 4.524 3.960 0.000 0.000 0.301 153 G HA3 0.564 4.524 3.960 0.000 0.000 0.301 153 G C -2.896 171.998 174.900 -0.010 0.000 1.154 153 G CA -1.502 43.624 45.100 0.044 0.000 0.852 153 G HN 0.500 nan 8.290 nan 0.000 0.511 154 P HA 0.286 nan 4.420 nan 0.000 0.271 154 P C -0.299 176.831 177.300 -0.284 0.000 1.218 154 P CA -0.128 62.743 63.100 -0.382 0.000 0.780 154 P CB 0.981 32.514 31.700 -0.277 0.000 0.901 155 K N 0.635 120.823 120.400 -0.354 0.000 2.346 155 K HA 0.300 4.620 4.320 0.000 0.000 0.238 155 K C 1.129 177.630 176.600 -0.166 0.000 1.039 155 K CA -0.747 55.422 56.287 -0.198 0.000 0.861 155 K CB 0.575 32.992 32.500 -0.139 0.000 1.278 155 K HN 0.125 nan 8.250 nan 0.000 0.460 156 V N -0.500 119.350 119.914 -0.107 0.000 2.277 156 V HA -0.231 3.889 4.120 0.000 0.000 0.253 156 V C 0.656 176.706 176.094 -0.074 0.000 1.067 156 V CA 2.037 64.289 62.300 -0.080 0.000 1.047 156 V CB -0.746 31.043 31.823 -0.057 0.000 0.649 156 V HN 0.816 nan 8.190 nan 0.000 0.447 157 N N 0.586 119.244 118.700 -0.070 0.000 2.699 157 N HA 0.307 5.047 4.740 0.000 0.000 0.317 157 N C 0.833 176.313 175.510 -0.050 0.000 1.661 157 N CA 0.199 53.219 53.050 -0.049 0.000 0.979 157 N CB 0.211 38.681 38.487 -0.028 0.000 1.329 157 N HN 1.069 nan 8.380 nan 0.000 0.497 158 G N 0.434 109.180 108.800 -0.089 0.000 2.350 158 G HA2 -0.239 3.722 3.960 0.000 0.000 0.298 158 G HA3 -0.239 3.722 3.960 0.000 0.000 0.298 158 G C -0.582 174.291 174.900 -0.045 0.000 1.037 158 G CA 0.628 45.681 45.100 -0.078 0.000 1.074 158 G HN 0.544 nan 8.290 nan 0.000 0.511 159 T N -0.404 114.051 114.554 -0.165 0.000 2.912 159 T HA 0.622 4.972 4.350 0.000 0.000 0.299 159 T C -0.771 173.817 174.700 -0.187 0.000 1.052 159 T CA -0.443 61.641 62.100 -0.027 0.000 0.996 159 T CB 1.177 70.051 68.868 0.009 0.000 1.070 159 T HN 0.251 nan 8.240 nan 0.000 0.465 160 F N 2.941 122.935 119.950 0.072 0.000 2.469 160 F HA 0.689 5.216 4.527 0.000 0.000 0.332 160 F C 0.499 176.431 175.800 0.220 0.000 1.103 160 F CA -0.737 57.341 58.000 0.130 0.000 0.979 160 F CB 1.681 40.757 39.000 0.128 0.000 1.137 160 F HN 0.525 nan 8.300 nan 0.000 0.463 161 Q N 1.659 121.647 119.800 0.315 0.000 2.633 161 Q HA 0.901 5.241 4.340 0.000 0.000 0.289 161 Q C -2.173 173.867 176.000 0.065 0.000 0.940 161 Q CA -1.370 54.500 55.803 0.112 0.000 0.785 161 Q CB 2.230 30.946 28.738 -0.036 0.000 1.467 161 Q HN 0.773 nan 8.270 nan 0.000 0.401 162 A N 0.882 123.643 122.820 -0.099 0.000 2.469 162 A HA 0.752 5.072 4.320 0.000 0.000 0.299 162 A C -1.733 175.721 177.584 -0.218 0.000 1.098 162 A CA -0.654 51.295 52.037 -0.147 0.000 0.737 162 A CB 1.816 20.727 19.000 -0.149 0.000 1.312 162 A HN 0.736 nan 8.150 nan 0.000 0.414 163 D N 0.554 120.766 120.400 -0.313 0.000 2.481 163 D HA 0.546 5.186 4.640 0.000 0.000 0.246 163 D C -1.432 174.679 176.300 -0.315 0.000 1.109 163 D CA 0.303 54.182 54.000 -0.202 0.000 0.845 163 D CB 0.884 41.605 40.800 -0.132 0.000 1.160 163 D HN 0.264 nan 8.370 nan 0.000 0.534 164 F N 3.611 123.516 119.950 -0.074 0.000 2.361 164 F HA 0.325 4.852 4.527 0.000 0.000 0.364 164 F C -1.850 173.911 175.800 -0.066 0.000 1.120 164 F CA -2.364 55.602 58.000 -0.056 0.000 1.102 164 F CB 1.458 40.427 39.000 -0.051 0.000 1.183 164 F HN 0.067 nan 8.300 nan 0.000 0.476 165 P HA 0.172 nan 4.420 nan 0.000 0.287 165 P C 0.429 177.758 177.300 0.049 0.000 1.307 165 P CA -0.086 63.032 63.100 0.031 0.000 0.777 165 P CB 1.340 33.042 31.700 0.003 0.000 0.883 166 L N 2.521 123.754 121.223 0.016 0.000 2.109 166 L HA 0.118 4.458 4.340 0.000 0.000 0.207 166 L C 1.567 178.453 176.870 0.027 0.000 1.086 166 L CA 1.511 56.362 54.840 0.019 0.000 0.760 166 L CB -0.844 41.193 42.059 -0.037 0.000 0.910 166 L HN 0.678 nan 8.230 nan 0.000 0.437 167 G N -0.342 108.464 108.800 0.009 0.000 2.472 167 G HA2 -0.163 3.797 3.960 0.000 0.000 0.205 167 G HA3 -0.163 3.797 3.960 0.000 0.000 0.205 167 G C -2.680 172.220 174.900 -0.000 0.000 1.270 167 G CA -0.537 44.567 45.100 0.007 0.000 0.974 167 G HN 0.033 nan 8.290 nan 0.000 0.542 168 P HA 0.457 nan 4.420 nan 0.000 0.270 168 P C 0.286 177.578 177.300 -0.013 0.000 1.242 168 P CA 0.913 64.007 63.100 -0.009 0.000 0.768 168 P CB 0.625 32.318 31.700 -0.012 0.000 0.820 169 A N 4.258 127.073 122.820 -0.009 0.000 2.563 169 A HA 0.126 4.446 4.320 0.000 0.000 0.256 169 A C 1.156 178.722 177.584 -0.029 0.000 1.056 169 A CA 0.630 52.665 52.037 -0.003 0.000 0.775 169 A CB -0.652 18.352 19.000 0.007 0.000 0.973 169 A HN 0.580 nan 8.150 nan 0.000 0.516 170 T N 1.948 116.467 114.554 -0.059 0.000 3.610 170 T HA 0.200 4.550 4.350 0.000 0.000 0.209 170 T C 0.113 174.717 174.700 -0.159 0.000 0.889 170 T CA 0.680 62.654 62.100 -0.210 0.000 1.469 170 T CB -0.111 68.551 68.868 -0.343 0.000 1.557 170 T HN 0.749 nan 8.240 nan 0.000 0.431 171 H N 0.834 119.937 119.070 0.054 0.000 2.786 171 H HA 0.518 5.074 4.556 0.000 0.000 0.284 171 H C 1.110 176.484 175.328 0.077 0.000 1.104 171 H CA -0.778 55.300 56.048 0.050 0.000 1.339 171 H CB 0.894 30.678 29.762 0.036 0.000 1.427 171 H HN 0.526 nan 8.280 nan 0.000 0.497 172 G N 2.867 111.782 108.800 0.191 0.000 2.652 172 G HA2 0.101 4.061 3.960 0.000 0.000 0.189 172 G HA3 0.101 4.061 3.960 0.000 0.000 0.189 172 G C 0.614 175.649 174.900 0.225 0.000 1.331 172 G CA 0.414 45.639 45.100 0.208 0.000 0.875 172 G HN 1.020 nan 8.290 nan 0.000 0.672 173 G N -3.880 105.018 108.800 0.164 0.000 2.408 173 G HA2 0.358 4.318 3.960 0.000 0.000 0.682 173 G HA3 0.358 4.318 3.960 0.000 0.000 0.682 173 G C -0.537 174.378 174.900 0.025 0.000 1.303 173 G CA 0.049 45.162 45.100 0.021 0.000 0.966 173 G HN 1.065 nan 8.290 nan 0.000 0.560 174 T N 0.896 115.372 114.554 -0.131 0.000 2.795 174 T HA 0.678 5.029 4.350 0.000 0.000 0.282 174 T C -0.936 173.635 174.700 -0.216 0.000 0.980 174 T CA 0.124 62.194 62.100 -0.049 0.000 1.012 174 T CB 0.955 69.804 68.868 -0.032 0.000 0.936 174 T HN 0.473 nan 8.240 nan 0.000 0.457 175 Y N 1.363 121.654 120.300 -0.015 0.000 2.562 175 Y HA 0.748 5.298 4.550 0.000 0.000 0.343 175 Y C 0.672 176.536 175.900 -0.060 0.000 1.025 175 Y CA -1.248 56.832 58.100 -0.034 0.000 1.082 175 Y CB 1.816 40.243 38.460 -0.055 0.000 1.264 175 Y HN 0.406 nan 8.280 nan 0.000 0.478 176 R N 0.599 121.146 120.500 0.079 0.000 2.710 176 R HA 0.815 5.156 4.340 0.000 0.000 0.270 176 R C -1.760 174.455 176.300 -0.141 0.000 1.021 176 R CA -0.764 55.288 56.100 -0.081 0.000 0.889 176 R CB 1.995 32.225 30.300 -0.117 0.000 1.243 176 R HN 0.904 nan 8.270 nan 0.000 0.464 177 c N -0.766 117.620 118.600 -0.357 0.000 3.173 177 c HA 0.886 5.457 4.570 0.000 0.000 0.310 177 c C -1.192 172.597 174.090 -0.501 0.000 1.306 177 c CA -1.109 55.071 56.329 -0.248 0.000 1.426 177 c CB 0.864 43.297 42.510 -0.128 0.000 1.800 177 c HN 0.682 nan 8.230 nan 0.000 0.470 178 F N 0.051 120.028 119.950 0.044 0.000 2.650 178 F HA 0.860 5.387 4.527 0.000 0.000 0.320 178 F C 0.586 176.277 175.800 -0.182 0.000 1.091 178 F CA -0.408 57.597 58.000 0.009 0.000 0.962 178 F CB 1.612 40.712 39.000 0.166 0.000 1.363 178 F HN 1.075 nan 8.300 nan 0.000 0.482 179 G N -0.116 108.453 108.800 -0.386 0.000 2.495 179 G HA2 0.612 4.572 3.960 0.000 0.000 0.318 179 G HA3 0.612 4.572 3.960 0.000 0.000 0.318 179 G C -1.420 172.958 174.900 -0.870 0.000 1.257 179 G CA -0.722 43.702 45.100 -1.128 0.000 0.962 179 G HN 0.782 nan 8.290 nan 0.000 0.483 180 S N 0.052 115.349 115.700 -0.672 0.000 2.671 180 S HA 0.822 5.292 4.470 0.000 0.000 0.299 180 S C -1.172 173.125 174.600 -0.505 0.000 1.116 180 S CA -0.846 57.154 58.200 -0.332 0.000 0.912 180 S CB 1.719 64.946 63.200 0.045 0.000 1.130 180 S HN 0.328 nan 8.310 nan 0.000 0.501 181 F N 0.649 120.623 119.950 0.041 0.000 2.458 181 F HA 0.472 4.999 4.527 0.000 0.000 0.330 181 F C 1.761 177.593 175.800 0.054 0.000 1.082 181 F CA -0.772 57.240 58.000 0.021 0.000 0.995 181 F CB 0.993 39.989 39.000 -0.006 0.000 1.170 181 F HN 0.957 nan 8.300 nan 0.000 0.478 182 H N 1.811 120.976 119.070 0.158 0.000 2.292 182 H HA -0.234 4.323 4.556 0.000 0.000 0.292 182 H C 1.888 177.276 175.328 0.100 0.000 1.100 182 H CA 2.708 58.810 56.048 0.090 0.000 1.238 182 H CB -0.028 29.773 29.762 0.064 0.000 1.355 182 H HN 0.687 nan 8.280 nan 0.000 0.484 183 D N -0.918 119.515 120.400 0.054 0.000 2.264 183 D HA -0.072 4.568 4.640 0.000 0.000 0.208 183 D C 0.227 176.540 176.300 0.021 0.000 0.966 183 D CA 1.025 55.022 54.000 -0.004 0.000 0.864 183 D CB -0.134 40.710 40.800 0.073 0.000 0.933 183 D HN 0.279 nan 8.370 nan 0.000 0.499 184 S N 1.681 117.443 115.700 0.103 0.000 2.112 184 S HA 0.218 4.688 4.470 0.000 0.000 0.151 184 S C -1.960 172.741 174.600 0.169 0.000 1.723 184 S CA -0.931 57.366 58.200 0.162 0.000 1.263 184 S CB 1.919 65.268 63.200 0.250 0.000 1.194 184 S HN 0.121 nan 8.310 nan 0.000 0.419 185 P HA -0.082 nan 4.420 nan 0.000 0.231 185 P C 0.196 177.504 177.300 0.014 0.000 1.158 185 P CA 0.971 64.050 63.100 -0.034 0.000 0.763 185 P CB -0.025 31.518 31.700 -0.261 0.000 0.805 186 Y N 0.208 120.623 120.300 0.193 0.000 2.449 186 Y HA 0.208 4.758 4.550 0.000 0.000 0.254 186 Y C 0.887 176.746 175.900 -0.068 0.000 1.140 186 Y CA -0.255 57.860 58.100 0.026 0.000 1.272 186 Y CB 0.057 38.503 38.460 -0.024 0.000 1.114 186 Y HN 0.001 nan 8.280 nan 0.000 0.525 187 E N 0.406 120.788 120.200 0.304 0.000 2.063 187 E HA 0.123 4.473 4.350 0.000 0.000 0.265 187 E C -1.066 175.865 176.600 0.551 0.000 0.919 187 E CA -0.516 56.056 56.400 0.287 0.000 0.756 187 E CB 0.521 30.414 29.700 0.322 0.000 1.120 187 E HN 0.092 nan 8.360 nan 0.000 0.414 188 W N 1.339 122.672 121.300 0.055 0.000 2.367 188 W HA 0.292 4.952 4.660 0.000 0.000 0.369 188 W C 1.060 177.690 176.519 0.186 0.000 1.276 188 W CA -1.375 56.009 57.345 0.065 0.000 1.415 188 W CB 0.159 29.527 29.460 -0.154 0.000 1.306 188 W HN 0.335 nan 8.180 nan 0.000 0.669 189 S N 0.330 116.334 115.700 0.506 0.000 2.646 189 S HA 0.459 4.930 4.470 0.000 0.000 0.273 189 S C -0.089 174.794 174.600 0.473 0.000 1.168 189 S CA -0.748 57.718 58.200 0.443 0.000 1.013 189 S CB 0.624 63.972 63.200 0.246 0.000 1.098 189 S HN 0.295 nan 8.310 nan 0.000 0.544 190 K N 0.827 121.427 120.400 0.333 0.000 2.295 190 K HA 0.289 4.609 4.320 0.000 0.000 0.270 190 K C 0.399 177.107 176.600 0.180 0.000 1.011 190 K CA -0.171 56.278 56.287 0.270 0.000 0.953 190 K CB 0.785 33.386 32.500 0.169 0.000 0.956 190 K HN 0.564 nan 8.250 nan 0.000 0.477 191 S N 1.107 116.843 115.700 0.060 0.000 2.584 191 S HA 0.053 4.523 4.470 0.000 0.000 0.270 191 S C 0.012 174.450 174.600 -0.270 0.000 1.346 191 S CA -0.719 57.184 58.200 -0.496 0.000 1.018 191 S CB 0.433 63.437 63.200 -0.327 0.000 0.899 191 S HN 0.601 nan 8.310 nan 0.000 0.542 192 S N 2.674 118.168 115.700 -0.345 0.000 2.632 192 S HA 0.338 4.809 4.470 0.000 0.000 0.271 192 S C -0.821 173.714 174.600 -0.108 0.000 1.260 192 S CA -0.957 57.148 58.200 -0.158 0.000 1.010 192 S CB 0.366 63.476 63.200 -0.150 0.000 0.965 192 S HN 0.718 nan 8.310 nan 0.000 0.534 193 D N 2.832 123.201 120.400 -0.051 0.000 2.458 193 D HA 0.244 4.884 4.640 0.000 0.000 0.243 193 D C -2.166 174.118 176.300 -0.027 0.000 1.146 193 D CA -0.825 53.158 54.000 -0.028 0.000 0.877 193 D CB -0.266 40.528 40.800 -0.010 0.000 1.176 193 D HN 0.341 nan 8.370 nan 0.000 0.461 194 P HA -0.045 nan 4.420 nan 0.000 0.267 194 P C -0.367 176.948 177.300 0.025 0.000 1.195 194 P CA -0.177 62.926 63.100 0.006 0.000 0.773 194 P CB 0.427 32.133 31.700 0.011 0.000 0.837 195 L N 3.533 124.796 121.223 0.066 0.000 2.345 195 L HA 0.382 4.722 4.340 0.000 0.000 0.274 195 L C -1.203 175.744 176.870 0.129 0.000 0.999 195 L CA -0.786 54.100 54.840 0.077 0.000 0.849 195 L CB 0.913 43.007 42.059 0.058 0.000 1.220 195 L HN 0.123 nan 8.230 nan 0.000 0.422 196 L N 6.444 127.716 121.223 0.082 0.000 2.369 196 L HA 0.392 4.732 4.340 0.000 0.000 0.279 196 L C -0.712 176.213 176.870 0.093 0.000 1.108 196 L CA 0.351 55.243 54.840 0.087 0.000 0.852 196 L CB 0.932 43.021 42.059 0.050 0.000 1.169 196 L HN 0.398 nan 8.230 nan 0.000 0.452 197 V N 5.243 125.243 119.914 0.142 0.000 2.275 197 V HA 0.378 4.498 4.120 0.000 0.000 0.272 197 V C 0.351 176.506 176.094 0.101 0.000 1.028 197 V CA -0.435 61.932 62.300 0.112 0.000 0.810 197 V CB 0.682 32.589 31.823 0.140 0.000 1.043 197 V HN 0.878 nan 8.190 nan 0.000 0.453 198 S N 3.611 119.350 115.700 0.064 0.000 2.584 198 S HA 0.583 5.054 4.470 0.000 0.000 0.273 198 S C -0.075 174.557 174.600 0.053 0.000 1.311 198 S CA -0.494 57.740 58.200 0.056 0.000 1.034 198 S CB 1.731 64.954 63.200 0.039 0.000 0.939 198 S HN 0.449 nan 8.310 nan 0.000 0.513 199 V N 3.039 122.988 119.914 0.058 0.000 2.419 199 V HA 0.343 4.463 4.120 0.000 0.000 0.287 199 V C 0.685 176.807 176.094 0.047 0.000 1.017 199 V CA -0.844 61.489 62.300 0.054 0.000 0.844 199 V CB 1.027 32.895 31.823 0.075 0.000 1.011 199 V HN 1.061 nan 8.190 nan 0.000 0.429 200 T N 0.000 114.574 114.554 0.034 0.000 3.816 200 T HA 0.000 4.350 4.350 0.000 0.000 0.228 200 T CA 0.000 62.116 62.100 0.027 0.000 1.349 200 T CB 0.000 68.880 68.868 0.020 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658