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 3hbr_1_C DATA FIRST_RESID 25 DATA SEQUENCE WQENKSWNAH FTEHKSQGVV VLWNENKQQG FTNNLKRANQ AFLPASTFXI DATA SEQUENCE PNSLIALDLG VVKDEHQVFK WDGQXRDIAT WNRDHNLITA MKYSVVPVYQ DATA SEQUENCE EFARQIGEAR MSKMLHAFDY GNEDISGNVD SFWLDGGIRI SATEQISFLR DATA SEQUENCE KLYHNKLHVS ERSQRIVKQA MLTEANGDYI IRAKTGYSTR IEPKIGWWVG DATA SEQUENCE WVELDDNVWF FAMNMDMPTS DGLGLRQAIT KEVLKQEKII P 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 25 W HA 0.000 nan 4.660 nan 0.000 0.303 25 W C 0.000 176.403 176.519 -0.194 0.000 1.175 25 W CA 0.000 57.259 57.345 -0.143 0.000 1.226 25 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 26 Q N 2.190 121.867 119.800 -0.204 0.000 2.757 26 Q HA -0.161 4.177 4.340 -0.002 0.000 0.366 26 Q C 0.407 176.395 176.000 -0.020 0.000 1.083 26 Q CA 1.210 56.950 55.803 -0.104 0.000 1.146 26 Q CB 0.675 29.356 28.738 -0.096 0.000 1.060 26 Q HN 0.379 nan 8.270 nan 0.000 0.416 27 E N 4.057 124.252 120.200 -0.008 0.000 2.146 27 E HA 0.159 4.508 4.350 -0.002 0.000 0.282 27 E C -1.169 175.361 176.600 -0.117 0.000 0.989 27 E CA -0.391 55.987 56.400 -0.037 0.000 0.799 27 E CB 0.658 30.363 29.700 0.008 0.000 1.088 27 E HN 0.657 nan 8.360 nan 0.000 0.397 28 N N 4.539 123.070 118.700 -0.282 0.000 2.800 28 N HA 0.112 4.851 4.740 -0.002 0.000 0.240 28 N C 0.197 175.603 175.510 -0.174 0.000 1.096 28 N CA -0.377 52.461 53.050 -0.353 0.000 0.877 28 N CB 1.066 39.073 38.487 -0.800 0.000 1.138 28 N HN 0.381 nan 8.380 nan 0.000 0.509 29 K N 0.086 120.466 120.400 -0.033 0.000 2.280 29 K HA -0.146 4.173 4.320 -0.002 0.000 0.202 29 K C 1.901 178.559 176.600 0.097 0.000 1.047 29 K CA 0.644 56.964 56.287 0.054 0.000 0.942 29 K CB 0.009 32.532 32.500 0.039 0.000 0.739 29 K HN 0.330 nan 8.250 nan 0.000 0.457 30 S N 0.377 116.118 115.700 0.068 0.000 2.407 30 S HA -0.181 4.287 4.470 -0.002 0.000 0.235 30 S C 1.382 176.112 174.600 0.217 0.000 1.036 30 S CA 1.117 59.380 58.200 0.106 0.000 1.013 30 S CB -0.213 63.039 63.200 0.087 0.000 0.820 30 S HN 0.406 nan 8.310 nan 0.000 0.476 31 W N 2.127 123.454 121.300 0.044 0.000 2.425 31 W HA 0.190 4.849 4.660 -0.002 0.000 0.277 31 W C 2.196 178.811 176.519 0.159 0.000 1.231 31 W CA -0.040 57.351 57.345 0.076 0.000 1.248 31 W CB -1.496 28.081 29.460 0.195 0.000 1.117 31 W HN 0.346 nan 8.180 nan 0.000 0.568 32 N N 0.436 119.374 118.700 0.396 0.000 2.247 32 N HA -0.173 4.566 4.740 -0.002 0.000 0.189 32 N C 1.704 177.402 175.510 0.314 0.000 1.009 32 N CA 1.842 55.105 53.050 0.355 0.000 0.872 32 N CB -0.591 38.017 38.487 0.201 0.000 0.980 32 N HN 0.104 nan 8.380 nan 0.000 0.436 33 A N -0.240 122.687 122.820 0.179 0.000 2.066 33 A HA -0.102 4.216 4.320 -0.002 0.000 0.218 33 A C 1.730 179.384 177.584 0.117 0.000 1.157 33 A CA 0.815 52.911 52.037 0.099 0.000 0.670 33 A CB -0.490 18.514 19.000 0.007 0.000 0.804 33 A HN 0.273 nan 8.150 nan 0.000 0.453 34 H N -1.090 118.048 119.070 0.115 0.000 2.387 34 H HA -0.099 4.456 4.556 -0.003 0.000 0.299 34 H C 1.657 176.996 175.328 0.019 0.000 1.090 34 H CA 1.458 57.508 56.048 0.003 0.000 1.332 34 H CB -0.370 29.320 29.762 -0.119 0.000 1.386 34 H HN 0.626 nan 8.280 nan 0.000 0.516 35 F N 0.419 120.515 119.950 0.244 0.000 2.074 35 F HA -0.145 4.381 4.527 -0.002 0.000 0.293 35 F C 2.723 178.604 175.800 0.135 0.000 1.116 35 F CA 1.335 59.442 58.000 0.179 0.000 1.212 35 F CB -0.814 38.266 39.000 0.133 0.000 0.998 35 F HN -0.003 nan 8.300 nan 0.000 0.471 36 T N -0.368 114.362 114.554 0.293 0.000 2.684 36 T HA -0.334 4.014 4.350 -0.002 0.000 0.267 36 T C 1.847 176.593 174.700 0.077 0.000 1.032 36 T CA 1.944 64.136 62.100 0.152 0.000 1.155 36 T CB -0.460 68.476 68.868 0.114 0.000 0.857 36 T HN 0.344 nan 8.240 nan 0.000 0.457 37 E N 0.124 120.341 120.200 0.027 0.000 2.110 37 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 37 E C 1.066 177.544 176.600 -0.202 0.000 0.988 37 E CA 0.860 57.187 56.400 -0.122 0.000 0.804 37 E CB -0.006 29.558 29.700 -0.227 0.000 0.745 37 E HN 0.619 nan 8.360 nan 0.000 0.458 38 H N 0.246 119.334 119.070 0.030 0.000 2.568 38 H HA 0.095 4.650 4.556 -0.002 0.000 0.302 38 H C 0.168 175.518 175.328 0.036 0.000 1.065 38 H CA 0.040 56.094 56.048 0.009 0.000 1.140 38 H CB 0.227 29.969 29.762 -0.032 0.000 1.474 38 H HN 0.004 nan 8.280 nan 0.000 0.545 39 K N 1.321 121.791 120.400 0.115 0.000 3.333 39 K HA -0.188 4.131 4.320 -0.002 0.000 0.267 39 K C -0.746 175.930 176.600 0.127 0.000 0.863 39 K CA 0.270 56.617 56.287 0.101 0.000 0.646 39 K CB -1.061 31.476 32.500 0.062 0.000 1.499 39 K HN 0.194 nan 8.250 nan 0.000 0.461 40 S N -0.082 115.736 115.700 0.197 0.000 2.689 40 S HA 0.601 5.070 4.470 -0.002 0.000 0.306 40 S C -0.886 173.850 174.600 0.228 0.000 1.104 40 S CA -0.912 57.425 58.200 0.227 0.000 0.973 40 S CB 1.812 65.209 63.200 0.327 0.000 1.121 40 S HN 0.414 nan 8.310 nan 0.000 0.523 41 Q N -0.353 119.509 119.800 0.102 0.000 2.421 41 Q HA 0.847 5.186 4.340 -0.002 0.000 0.280 41 Q C -0.451 175.303 176.000 -0.410 0.000 1.085 41 Q CA -1.259 54.443 55.803 -0.168 0.000 0.807 41 Q CB 2.124 30.788 28.738 -0.124 0.000 1.405 41 Q HN 0.856 nan 8.270 nan 0.000 0.419 42 G N -0.041 108.158 108.800 -1.001 0.000 2.325 42 G HA2 0.407 4.366 3.960 -0.002 0.000 0.295 42 G HA3 0.407 4.366 3.960 -0.002 0.000 0.295 42 G C -1.990 172.426 174.900 -0.807 0.000 1.274 42 G CA -0.003 44.623 45.100 -0.790 0.000 0.857 42 G HN 0.848 nan 8.290 nan 0.000 0.499 43 V N -0.460 119.337 119.914 -0.194 0.000 2.789 43 V HA 0.831 4.950 4.120 -0.002 0.000 0.311 43 V C -0.788 175.578 176.094 0.453 0.000 1.073 43 V CA -0.351 62.027 62.300 0.130 0.000 0.921 43 V CB 1.608 33.514 31.823 0.140 0.000 1.009 43 V HN 1.892 nan 8.190 nan 0.000 0.426 44 V N 6.839 127.111 119.914 0.596 0.000 2.604 44 V HA 0.838 4.957 4.120 -0.002 0.000 0.305 44 V C -1.184 175.303 176.094 0.654 0.000 1.043 44 V CA -0.186 62.446 62.300 0.553 0.000 0.888 44 V CB 1.979 34.031 31.823 0.381 0.000 0.995 44 V HN 0.798 nan 8.190 nan 0.000 0.429 45 V N 7.035 127.322 119.914 0.621 0.000 2.495 45 V HA 0.625 4.744 4.120 -0.002 0.000 0.298 45 V C -0.622 175.921 176.094 0.750 0.000 1.031 45 V CA -0.594 62.131 62.300 0.708 0.000 0.871 45 V CB 1.372 33.569 31.823 0.624 0.000 0.988 45 V HN 0.767 nan 8.190 nan 0.000 0.432 46 L N 4.303 126.034 121.223 0.848 0.000 2.362 46 L HA 0.604 4.942 4.340 -0.002 0.000 0.271 46 L C -0.902 176.456 176.870 0.813 0.000 1.002 46 L CA -0.506 54.844 54.840 0.850 0.000 0.818 46 L CB 1.960 44.566 42.059 0.912 0.000 1.298 46 L HN 0.804 nan 8.230 nan 0.000 0.420 47 W N 4.613 126.208 121.300 0.491 0.000 2.619 47 W HA 0.300 4.958 4.660 -0.002 0.000 0.327 47 W C -0.707 175.759 176.519 -0.089 0.000 1.027 47 W CA -0.659 56.771 57.345 0.141 0.000 1.233 47 W CB 1.890 31.405 29.460 0.093 0.000 1.370 47 W HN 0.530 nan 8.180 nan 0.000 0.453 48 N N 4.316 122.415 118.700 -1.001 0.000 2.439 48 N HA -0.032 4.707 4.740 -0.002 0.000 0.243 48 N C 0.810 175.688 175.510 -1.054 0.000 1.088 48 N CA 0.496 52.653 53.050 -1.489 0.000 0.940 48 N CB 1.207 38.865 38.487 -1.381 0.000 1.180 48 N HN 0.489 nan 8.380 nan 0.000 0.505 49 E N 3.567 123.417 120.200 -0.583 0.000 2.085 49 E HA -0.137 4.211 4.350 -0.002 0.000 0.194 49 E C 0.797 177.270 176.600 -0.211 0.000 0.994 49 E CA 1.471 57.767 56.400 -0.173 0.000 0.801 49 E CB 0.093 29.820 29.700 0.046 0.000 0.743 49 E HN 0.560 nan 8.360 nan 0.000 0.453 50 N N 0.075 118.608 118.700 -0.279 0.000 2.084 50 N HA -0.118 4.621 4.740 -0.002 0.000 0.190 50 N C 1.103 176.497 175.510 -0.193 0.000 1.030 50 N CA 1.209 54.151 53.050 -0.180 0.000 0.849 50 N CB -0.121 38.278 38.487 -0.147 0.000 1.012 50 N HN -0.004 nan 8.380 nan 0.000 0.423 51 K N 0.775 120.997 120.400 -0.296 0.000 2.372 51 K HA 0.081 4.400 4.320 -0.002 0.000 0.200 51 K C -0.567 175.802 176.600 -0.385 0.000 1.022 51 K CA -0.094 56.032 56.287 -0.269 0.000 1.125 51 K CB 0.067 32.441 32.500 -0.210 0.000 0.855 51 K HN 0.148 nan 8.250 nan 0.000 0.524 52 Q N 0.707 120.197 119.800 -0.517 0.000 2.431 52 Q HA -0.284 4.054 4.340 -0.002 0.000 0.344 52 Q C -1.407 173.910 176.000 -1.139 0.000 1.384 52 Q CA 1.220 56.625 55.803 -0.663 0.000 0.984 52 Q CB -1.787 26.913 28.738 -0.064 0.000 1.204 52 Q HN 0.369 nan 8.270 nan 0.000 0.392 53 Q N -0.148 118.659 119.800 -1.654 0.000 2.305 53 Q HA 0.726 5.064 4.340 -0.002 0.000 0.271 53 Q C -0.258 174.871 176.000 -1.451 0.000 1.046 53 Q CA -0.482 54.552 55.803 -1.282 0.000 0.798 53 Q CB 2.305 30.647 28.738 -0.661 0.000 1.286 53 Q HN 0.520 nan 8.270 nan 0.000 0.435 54 G N 1.247 109.164 108.800 -1.471 0.000 2.441 54 G HA2 0.777 4.736 3.960 -0.002 0.000 0.334 54 G HA3 0.777 4.736 3.960 -0.002 0.000 0.334 54 G C -1.261 173.096 174.900 -0.905 0.000 1.161 54 G CA -0.251 44.126 45.100 -1.206 0.000 0.935 54 G HN 0.389 nan 8.290 nan 0.000 0.488 55 F N -0.495 119.535 119.950 0.134 0.000 2.574 55 F HA 0.667 5.193 4.527 -0.002 0.000 0.313 55 F C 0.267 176.227 175.800 0.266 0.000 1.130 55 F CA -0.705 57.380 58.000 0.140 0.000 0.936 55 F CB 2.978 42.072 39.000 0.155 0.000 1.219 55 F HN 0.579 nan 8.300 nan 0.000 0.445 56 T N 0.872 115.535 114.554 0.181 0.000 2.868 56 T HA 0.223 4.572 4.350 -0.002 0.000 0.306 56 T C 0.325 175.061 174.700 0.059 0.000 1.224 56 T CA -0.693 61.580 62.100 0.288 0.000 1.012 56 T CB 1.157 70.272 68.868 0.412 0.000 1.221 56 T HN 0.684 nan 8.240 nan 0.000 0.499 57 N N 2.463 121.365 118.700 0.336 0.000 2.416 57 N HA 0.008 4.746 4.740 -0.002 0.000 0.177 57 N C 0.386 175.984 175.510 0.147 0.000 1.036 57 N CA 0.429 53.632 53.050 0.256 0.000 0.901 57 N CB -0.109 38.675 38.487 0.494 0.000 0.976 57 N HN 0.666 nan 8.380 nan 0.000 0.444 58 N N -0.080 118.710 118.700 0.150 0.000 2.621 58 N HA 0.216 4.955 4.740 -0.002 0.000 0.271 58 N C 0.378 175.936 175.510 0.080 0.000 1.181 58 N CA -0.298 52.803 53.050 0.085 0.000 0.805 58 N CB 1.066 39.582 38.487 0.048 0.000 1.351 58 N HN -0.122 nan 8.380 nan 0.000 0.539 59 L N 2.198 123.454 121.223 0.056 0.000 2.081 59 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 59 L C 2.525 179.388 176.870 -0.012 0.000 1.080 59 L CA 1.394 56.248 54.840 0.023 0.000 0.754 59 L CB -0.243 41.821 42.059 0.007 0.000 0.893 59 L HN 0.614 nan 8.230 nan 0.000 0.433 60 K N 0.582 120.980 120.400 -0.003 0.000 2.007 60 K HA -0.212 4.106 4.320 -0.002 0.000 0.206 60 K C 2.356 178.955 176.600 -0.000 0.000 1.047 60 K CA 1.265 57.543 56.287 -0.015 0.000 0.937 60 K CB -0.071 32.422 32.500 -0.012 0.000 0.718 60 K HN 0.062 nan 8.250 nan 0.000 0.438 61 R N 0.268 120.785 120.500 0.029 0.000 2.120 61 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 61 R C 2.036 178.401 176.300 0.109 0.000 1.123 61 R CA 1.253 57.396 56.100 0.072 0.000 0.975 61 R CB -0.304 30.035 30.300 0.065 0.000 0.866 61 R HN 0.322 nan 8.270 nan 0.000 0.446 62 A N 0.583 123.457 122.820 0.090 0.000 2.024 62 A HA -0.175 4.143 4.320 -0.002 0.000 0.220 62 A C 1.197 178.813 177.584 0.053 0.000 1.164 62 A CA 1.833 53.935 52.037 0.108 0.000 0.643 62 A CB -0.373 18.676 19.000 0.081 0.000 0.806 62 A HN 0.573 nan 8.150 nan 0.000 0.451 63 N N -1.333 117.364 118.700 -0.005 0.000 2.204 63 N HA 0.147 4.885 4.740 -0.002 0.000 0.219 63 N C 0.127 175.604 175.510 -0.055 0.000 1.151 63 N CA -0.144 52.877 53.050 -0.048 0.000 0.867 63 N CB 0.417 38.842 38.487 -0.104 0.000 1.043 63 N HN 0.590 nan 8.380 nan 0.000 0.516 64 Q N 1.443 121.215 119.800 -0.047 0.000 2.286 64 Q HA 0.517 4.856 4.340 -0.002 0.000 0.257 64 Q C -0.807 174.998 176.000 -0.326 0.000 0.941 64 Q CA -0.596 55.075 55.803 -0.220 0.000 0.912 64 Q CB 0.865 29.434 28.738 -0.282 0.000 1.192 64 Q HN 0.221 nan 8.270 nan 0.000 0.410 65 A N 4.251 126.847 122.820 -0.372 0.000 2.301 65 A HA 0.627 4.945 4.320 -0.002 0.000 0.298 65 A C -1.265 176.075 177.584 -0.408 0.000 1.185 65 A CA -0.366 51.550 52.037 -0.201 0.000 0.830 65 A CB 0.222 19.174 19.000 -0.079 0.000 1.112 65 A HN 0.707 nan 8.150 nan 0.000 0.508 66 F N 0.525 120.634 119.950 0.265 0.000 2.639 66 F HA 0.526 5.052 4.527 -0.002 0.000 0.339 66 F C 0.256 176.308 175.800 0.420 0.000 1.071 66 F CA -0.878 57.278 58.000 0.260 0.000 0.994 66 F CB 1.245 40.275 39.000 0.050 0.000 1.341 66 F HN 0.364 nan 8.300 nan 0.000 0.498 67 L N 3.399 124.959 121.223 0.563 0.000 2.456 67 L HA 0.109 4.447 4.340 -0.002 0.000 0.272 67 L C -1.321 175.924 176.870 0.624 0.000 1.189 67 L CA -1.122 53.982 54.840 0.439 0.000 0.846 67 L CB 0.680 42.915 42.059 0.293 0.000 1.111 67 L HN 0.398 nan 8.230 nan 0.000 0.475 68 P HA -0.081 nan 4.420 nan 0.000 0.225 68 P C 0.687 178.092 177.300 0.175 0.000 1.156 68 P CA 1.202 64.308 63.100 0.010 0.000 0.787 68 P CB 0.299 32.068 31.700 0.114 0.000 0.802 69 A N 0.215 123.215 122.820 0.300 0.000 5.585 69 A HA -0.285 4.033 4.320 -0.002 0.000 0.295 69 A C 1.918 179.666 177.584 0.272 0.000 1.985 69 A CA 1.744 53.963 52.037 0.303 0.000 0.716 69 A CB -2.434 16.752 19.000 0.310 0.000 1.237 69 A HN 0.185 nan 8.150 nan 0.000 0.371 70 S N 0.080 115.899 115.700 0.198 0.000 2.440 70 S HA -0.119 4.350 4.470 -0.002 0.000 0.238 70 S C 2.027 176.604 174.600 -0.038 0.000 1.010 70 S CA 2.442 60.674 58.200 0.053 0.000 0.972 70 S CB -0.854 62.385 63.200 0.065 0.000 0.774 70 S HN 1.773 nan 8.310 nan 0.000 0.501 71 T N -0.314 114.242 114.554 0.004 0.000 2.849 71 T HA -0.084 4.265 4.350 -0.002 0.000 0.270 71 T C 0.702 175.335 174.700 -0.112 0.000 1.066 71 T CA 0.461 62.506 62.100 -0.092 0.000 1.130 71 T CB -0.637 68.072 68.868 -0.266 0.000 0.864 71 T HN 0.245 nan 8.240 nan 0.000 0.481 75 P HA -0.120 nan 4.420 nan 0.000 0.218 75 P C 0.948 177.981 177.300 -0.445 0.000 1.149 75 P CA 1.819 64.649 63.100 -0.449 0.000 0.817 75 P CB -0.274 30.734 31.700 -1.152 0.000 0.785 76 N N -0.515 117.777 118.700 -0.680 0.000 2.244 76 N HA -0.087 4.651 4.740 -0.002 0.000 0.183 76 N C 1.665 177.145 175.510 -0.050 0.000 1.016 76 N CA 0.828 53.688 53.050 -0.316 0.000 0.866 76 N CB 0.051 38.399 38.487 -0.232 0.000 0.980 76 N HN -0.002 nan 8.380 nan 0.000 0.430 77 S N 0.660 116.372 115.700 0.019 0.000 2.371 77 S HA -0.027 4.441 4.470 -0.002 0.000 0.224 77 S C 1.914 176.485 174.600 -0.048 0.000 1.029 77 S CA 0.601 58.805 58.200 0.007 0.000 0.978 77 S CB -0.196 63.058 63.200 0.089 0.000 0.833 77 S HN 0.270 nan 8.310 nan 0.000 0.466 78 L N 1.015 122.244 121.223 0.008 0.000 2.042 78 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 78 L C 2.188 179.116 176.870 0.096 0.000 1.076 78 L CA 1.250 56.134 54.840 0.074 0.000 0.749 78 L CB -0.652 41.500 42.059 0.155 0.000 0.893 78 L HN 0.297 nan 8.230 nan 0.000 0.432 79 I N -0.472 120.147 120.570 0.082 0.000 2.202 79 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 79 I C 2.806 178.887 176.117 -0.060 0.000 1.091 79 I CA 1.073 62.377 61.300 0.007 0.000 1.368 79 I CB -0.608 37.366 38.000 -0.044 0.000 1.058 79 I HN 0.162 nan 8.210 nan 0.000 0.410 80 A N 1.346 124.084 122.820 -0.137 0.000 1.841 80 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 80 A C 2.352 179.792 177.584 -0.240 0.000 1.199 80 A CA 1.562 53.431 52.037 -0.280 0.000 0.621 80 A CB -1.128 17.481 19.000 -0.651 0.000 0.835 80 A HN 0.342 nan 8.150 nan 0.000 0.445 81 L N -0.594 120.495 121.223 -0.224 0.000 2.010 81 L HA -0.326 4.012 4.340 -0.002 0.000 0.219 81 L C 2.485 179.318 176.870 -0.063 0.000 1.077 81 L CA 2.323 57.089 54.840 -0.123 0.000 0.773 81 L CB -0.568 41.445 42.059 -0.077 0.000 0.892 81 L HN 0.637 nan 8.230 nan 0.000 0.436 82 D N -0.691 119.688 120.400 -0.034 0.000 2.144 82 D HA -0.182 4.457 4.640 -0.002 0.000 0.199 82 D C 2.246 178.540 176.300 -0.011 0.000 0.984 82 D CA 0.967 54.967 54.000 -0.001 0.000 0.834 82 D CB 0.067 40.889 40.800 0.037 0.000 0.955 82 D HN 0.243 nan 8.370 nan 0.000 0.465 83 L N -1.268 119.937 121.223 -0.029 0.000 2.072 83 L HA 0.175 4.514 4.340 -0.002 0.000 0.205 83 L C 1.918 178.778 176.870 -0.017 0.000 1.079 83 L CA 1.089 55.916 54.840 -0.021 0.000 0.752 83 L CB -0.107 41.936 42.059 -0.026 0.000 0.906 83 L HN 0.409 nan 8.230 nan 0.000 0.436 84 G N -1.953 106.829 108.800 -0.030 0.000 2.273 84 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.162 84 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.162 84 G C 0.638 175.531 174.900 -0.013 0.000 1.006 84 G CA 0.081 45.173 45.100 -0.015 0.000 0.704 84 G HN -0.000 nan 8.290 nan 0.000 0.487 85 V N 0.145 120.028 119.914 -0.051 0.000 2.343 85 V HA -0.002 4.117 4.120 -0.002 0.000 0.247 85 V C 1.574 177.628 176.094 -0.067 0.000 1.051 85 V CA 1.929 64.192 62.300 -0.063 0.000 1.036 85 V CB -0.086 31.658 31.823 -0.132 0.000 0.654 85 V HN 0.311 nan 8.190 nan 0.000 0.451 86 V N 0.212 120.032 119.914 -0.158 0.000 2.370 86 V HA 0.252 4.371 4.120 -0.002 0.000 0.283 86 V C 0.971 177.077 176.094 0.020 0.000 1.023 86 V CA -0.525 61.772 62.300 -0.005 0.000 0.857 86 V CB 1.474 33.171 31.823 -0.211 0.000 0.985 86 V HN 0.221 nan 8.190 nan 0.000 0.443 87 K N 2.097 122.534 120.400 0.062 0.000 2.007 87 K HA 0.001 4.320 4.320 -0.002 0.000 0.206 87 K C 0.289 176.900 176.600 0.019 0.000 1.047 87 K CA 1.672 57.973 56.287 0.025 0.000 0.937 87 K CB 0.294 32.804 32.500 0.016 0.000 0.718 87 K HN 1.029 nan 8.250 nan 0.000 0.438 88 D N -2.457 117.957 120.400 0.024 0.000 2.713 88 D HA -0.081 4.558 4.640 -0.002 0.000 0.306 88 D C 0.104 176.409 176.300 0.008 0.000 1.299 88 D CA -0.586 53.426 54.000 0.020 0.000 0.823 88 D CB 0.127 40.954 40.800 0.044 0.000 1.353 88 D HN -0.046 nan 8.370 nan 0.000 0.447 89 E N -0.335 119.833 120.200 -0.053 0.000 2.516 89 E HA -0.157 4.192 4.350 -0.002 0.000 0.199 89 E C 0.235 176.708 176.600 -0.212 0.000 1.069 89 E CA 1.134 57.461 56.400 -0.122 0.000 0.876 89 E CB -0.499 29.086 29.700 -0.193 0.000 0.843 89 E HN 0.649 nan 8.360 nan 0.000 0.530 90 H N 0.100 119.175 119.070 0.009 0.000 2.654 90 H HA 0.154 4.709 4.556 -0.002 0.000 0.264 90 H C 0.519 175.805 175.328 -0.071 0.000 0.954 90 H CA -0.121 55.922 56.048 -0.010 0.000 1.199 90 H CB 0.375 30.130 29.762 -0.012 0.000 1.446 90 H HN 0.107 nan 8.280 nan 0.000 0.516 91 Q N 1.866 121.631 119.800 -0.059 0.000 2.368 91 Q HA -0.042 4.296 4.340 -0.002 0.000 0.331 91 Q C -0.424 175.331 176.000 -0.409 0.000 1.086 91 Q CA -0.031 55.586 55.803 -0.309 0.000 1.031 91 Q CB 0.512 28.898 28.738 -0.587 0.000 1.125 91 Q HN 0.127 nan 8.270 nan 0.000 0.389 92 V N 6.100 125.828 119.914 -0.310 0.000 2.530 92 V HA 0.200 4.319 4.120 -0.002 0.000 0.282 92 V C -0.736 175.155 176.094 -0.338 0.000 1.048 92 V CA 0.120 62.305 62.300 -0.192 0.000 0.997 92 V CB 0.219 32.013 31.823 -0.047 0.000 0.987 92 V HN 0.681 nan 8.190 nan 0.000 0.477 93 F N 6.412 126.451 119.950 0.149 0.000 2.311 93 F HA 0.456 4.982 4.527 -0.002 0.000 0.371 93 F C 0.749 176.637 175.800 0.147 0.000 1.083 93 F CA -0.729 57.357 58.000 0.143 0.000 1.113 93 F CB 0.930 40.014 39.000 0.140 0.000 1.349 93 F HN 0.359 nan 8.300 nan 0.000 0.470 94 K N 1.834 122.389 120.400 0.258 0.000 2.469 94 K HA -0.093 4.225 4.320 -0.002 0.000 0.274 94 K C -0.155 176.629 176.600 0.307 0.000 0.983 94 K CA -0.250 56.175 56.287 0.230 0.000 0.974 94 K CB 0.727 33.324 32.500 0.162 0.000 0.913 94 K HN 0.513 nan 8.250 nan 0.000 0.493 95 W N 3.502 124.862 121.300 0.100 0.000 2.158 95 W HA -0.042 4.617 4.660 -0.002 0.000 0.339 95 W C 0.700 177.265 176.519 0.078 0.000 1.294 95 W CA -0.330 57.074 57.345 0.098 0.000 1.231 95 W CB 0.351 29.861 29.460 0.084 0.000 1.143 95 W HN 0.713 nan 8.180 nan 0.000 0.571 96 D N 1.366 121.711 120.400 -0.092 0.000 2.379 96 D HA 0.143 4.782 4.640 -0.002 0.000 0.208 96 D C 1.290 177.200 176.300 -0.650 0.000 1.065 96 D CA 0.479 54.322 54.000 -0.262 0.000 0.848 96 D CB -0.277 40.484 40.800 -0.065 0.000 0.949 96 D HN 0.713 nan 8.370 nan 0.000 0.509 97 G N 0.400 108.200 108.800 -1.666 0.000 2.248 97 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.263 97 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.263 97 G C -0.214 174.213 174.900 -0.789 0.000 1.082 97 G CA 0.330 44.326 45.100 -1.839 0.000 0.863 97 G HN 0.587 nan 8.290 nan 0.000 0.495 101 D N 0.573 120.933 120.400 -0.067 0.000 2.323 101 D HA 0.116 4.755 4.640 -0.002 0.000 0.209 101 D C 0.264 176.387 176.300 -0.296 0.000 0.973 101 D CA 1.165 55.082 54.000 -0.139 0.000 0.874 101 D CB 0.511 41.262 40.800 -0.081 0.000 0.930 101 D HN 0.222 nan 8.370 nan 0.000 0.521 102 I N 1.363 121.580 120.570 -0.589 0.000 2.330 102 I HA 0.206 4.375 4.170 -0.002 0.000 0.286 102 I C 1.340 177.108 176.117 -0.581 0.000 1.025 102 I CA -0.585 60.285 61.300 -0.715 0.000 1.197 102 I CB 1.858 39.154 38.000 -1.173 0.000 1.358 102 I HN -0.213 nan 8.210 nan 0.000 0.467 103 A N 4.497 127.108 122.820 -0.348 0.000 1.997 103 A HA -0.201 4.118 4.320 -0.002 0.000 0.221 103 A C 2.193 179.596 177.584 -0.302 0.000 1.172 103 A CA 2.427 54.303 52.037 -0.268 0.000 0.645 103 A CB -0.681 18.196 19.000 -0.206 0.000 0.813 103 A HN 0.749 nan 8.150 nan 0.000 0.454 104 T N -0.995 113.350 114.554 -0.350 0.000 2.714 104 T HA -0.206 4.142 4.350 -0.002 0.000 0.268 104 T C 1.151 175.884 174.700 0.055 0.000 1.036 104 T CA 1.657 63.584 62.100 -0.289 0.000 1.148 104 T CB -0.426 68.240 68.868 -0.336 0.000 0.856 104 T HN 0.805 nan 8.240 nan 0.000 0.462 105 W N 1.710 122.983 121.300 -0.045 0.000 3.353 105 W HA 0.317 4.975 4.660 -0.002 0.000 0.304 105 W C 0.616 177.015 176.519 -0.199 0.000 1.273 105 W CA -0.966 56.380 57.345 0.002 0.000 1.773 105 W CB -1.441 28.041 29.460 0.038 0.000 1.095 105 W HN 0.370 nan 8.180 nan 0.000 0.676 106 N N 1.866 120.378 118.700 -0.314 0.000 3.052 106 N HA 0.228 4.967 4.740 -0.002 0.000 0.302 106 N C -0.044 174.451 175.510 -1.691 0.000 1.332 106 N CA 0.069 52.456 53.050 -1.105 0.000 1.129 106 N CB 0.132 38.199 38.487 -0.700 0.000 1.436 106 N HN -0.030 nan 8.380 nan 0.000 0.536 107 R N -0.179 119.609 120.500 -1.187 0.000 2.716 107 R HA 0.195 4.534 4.340 -0.002 0.000 0.271 107 R C -1.625 174.562 176.300 -0.189 0.000 1.028 107 R CA -0.880 54.858 56.100 -0.603 0.000 0.883 107 R CB 1.132 31.109 30.300 -0.540 0.000 1.250 107 R HN 0.109 nan 8.270 nan 0.000 0.465 108 D N 1.011 121.356 120.400 -0.092 0.000 2.372 108 D HA 0.251 4.890 4.640 -0.002 0.000 0.243 108 D C -0.438 175.771 176.300 -0.152 0.000 1.121 108 D CA 0.595 54.606 54.000 0.019 0.000 0.898 108 D CB 0.516 41.346 40.800 0.049 0.000 1.202 108 D HN 0.206 nan 8.370 nan 0.000 0.428 109 H N 0.227 119.394 119.070 0.162 0.000 2.996 109 H HA 0.292 4.846 4.556 -0.002 0.000 0.368 109 H C -0.589 174.877 175.328 0.230 0.000 1.185 109 H CA -0.751 55.415 56.048 0.196 0.000 1.160 109 H CB 1.673 31.570 29.762 0.225 0.000 1.820 109 H HN 0.578 nan 8.280 nan 0.000 0.547 110 N N 1.062 119.978 118.700 0.359 0.000 2.518 110 N HA 0.141 4.879 4.740 -0.002 0.000 0.284 110 N C 0.848 176.583 175.510 0.375 0.000 1.230 110 N CA -0.713 52.513 53.050 0.294 0.000 0.941 110 N CB 2.157 40.733 38.487 0.149 0.000 1.219 110 N HN 0.307 nan 8.380 nan 0.000 0.560 111 L N 0.448 121.894 121.223 0.371 0.000 2.051 111 L HA -0.210 4.128 4.340 -0.002 0.000 0.214 111 L C 2.022 179.020 176.870 0.213 0.000 1.076 111 L CA 1.545 56.573 54.840 0.313 0.000 0.758 111 L CB -0.342 41.856 42.059 0.231 0.000 0.890 111 L HN 0.650 nan 8.230 nan 0.000 0.433 112 I N -0.579 120.075 120.570 0.139 0.000 2.179 112 I HA -0.249 3.919 4.170 -0.002 0.000 0.242 112 I C 2.533 178.712 176.117 0.104 0.000 1.088 112 I CA 2.077 63.428 61.300 0.084 0.000 1.357 112 I CB -2.047 35.971 38.000 0.031 0.000 1.051 112 I HN 0.517 nan 8.210 nan 0.000 0.409 113 T N -0.965 113.709 114.554 0.201 0.000 3.014 113 T HA 0.163 4.512 4.350 -0.002 0.000 0.263 113 T C 2.026 176.875 174.700 0.247 0.000 1.078 113 T CA 0.758 63.036 62.100 0.296 0.000 1.135 113 T CB -0.244 68.976 68.868 0.587 0.000 0.895 113 T HN 0.237 nan 8.240 nan 0.000 0.480 114 A N 1.385 124.321 122.820 0.194 0.000 1.898 114 A HA 0.192 4.510 4.320 -0.002 0.000 0.216 114 A C 2.440 180.102 177.584 0.130 0.000 1.181 114 A CA 1.517 53.579 52.037 0.042 0.000 0.620 114 A CB -0.742 18.372 19.000 0.189 0.000 0.819 114 A HN 0.523 nan 8.150 nan 0.000 0.442 115 M N -0.919 118.785 119.600 0.173 0.000 2.123 115 M HA -0.081 4.397 4.480 -0.002 0.000 0.263 115 M C 2.224 178.506 176.300 -0.030 0.000 1.069 115 M CA 1.900 57.231 55.300 0.052 0.000 1.133 115 M CB -0.128 32.513 32.600 0.069 0.000 1.356 115 M HN 0.444 nan 8.290 nan 0.000 0.415 116 K N -0.531 119.822 120.400 -0.079 0.000 2.103 116 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 116 K C 0.995 177.415 176.600 -0.301 0.000 1.048 116 K CA 1.665 57.809 56.287 -0.238 0.000 0.930 116 K CB -0.057 32.202 32.500 -0.402 0.000 0.716 116 K HN 0.366 nan 8.250 nan 0.000 0.444 117 Y N -0.033 120.319 120.300 0.086 0.000 2.457 117 Y HA 0.208 4.756 4.550 -0.002 0.000 0.263 117 Y C 0.631 176.657 175.900 0.210 0.000 1.164 117 Y CA -0.025 58.168 58.100 0.155 0.000 1.274 117 Y CB 0.571 39.147 38.460 0.193 0.000 1.097 117 Y HN -0.061 nan 8.280 nan 0.000 0.523 118 S N 0.230 116.015 115.700 0.140 0.000 3.797 118 S HA -0.131 4.337 4.470 -0.002 0.000 0.374 118 S C -0.295 174.152 174.600 -0.255 0.000 0.970 118 S CA 0.156 58.358 58.200 0.002 0.000 1.177 118 S CB -1.466 61.815 63.200 0.135 0.000 0.891 118 S HN 0.109 nan 8.310 nan 0.000 0.491 119 V N 3.214 122.942 119.914 -0.309 0.000 2.287 119 V HA 0.063 4.181 4.120 -0.002 0.000 0.246 119 V C 1.679 177.480 176.094 -0.489 0.000 1.165 119 V CA 0.301 62.222 62.300 -0.631 0.000 1.088 119 V CB 0.657 32.254 31.823 -0.377 0.000 1.242 119 V HN 0.534 nan 8.190 nan 0.000 0.497 120 V N 6.299 125.739 119.914 -0.790 0.000 2.287 120 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 120 V C 0.147 176.110 176.094 -0.217 0.000 1.053 120 V CA 2.150 64.218 62.300 -0.386 0.000 1.027 120 V CB -1.591 29.980 31.823 -0.420 0.000 0.646 120 V HN 0.673 nan 8.190 nan 0.000 0.447 121 P HA -0.180 nan 4.420 nan 0.000 0.217 121 P C 1.916 179.146 177.300 -0.117 0.000 1.158 121 P CA 1.675 64.729 63.100 -0.076 0.000 0.887 121 P CB -0.171 31.564 31.700 0.058 0.000 0.792 122 V N -2.530 117.257 119.914 -0.212 0.000 2.453 122 V HA -0.201 3.918 4.120 -0.002 0.000 0.247 122 V C 2.234 177.758 176.094 -0.950 0.000 1.048 122 V CA 1.567 63.563 62.300 -0.507 0.000 1.049 122 V CB -1.335 30.198 31.823 -0.482 0.000 0.672 122 V HN 0.018 nan 8.190 nan 0.000 0.457 123 Y N 0.674 120.616 120.300 -0.598 0.000 2.373 123 Y HA -0.140 4.409 4.550 -0.002 0.000 0.293 123 Y C 2.654 178.471 175.900 -0.138 0.000 1.129 123 Y CA 1.181 58.993 58.100 -0.480 0.000 1.226 123 Y CB -0.268 38.018 38.460 -0.289 0.000 1.000 123 Y HN 0.323 nan 8.280 nan 0.000 0.549 124 Q N -0.307 119.589 119.800 0.160 0.000 2.079 124 Q HA -0.234 4.105 4.340 -0.002 0.000 0.200 124 Q C 1.992 178.050 176.000 0.096 0.000 0.974 124 Q CA 1.586 57.547 55.803 0.265 0.000 0.840 124 Q CB -0.168 28.653 28.738 0.139 0.000 0.898 124 Q HN 0.344 nan 8.270 nan 0.000 0.430 125 E N 0.684 120.836 120.200 -0.079 0.000 2.085 125 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 125 E C 1.436 178.032 176.600 -0.007 0.000 0.994 125 E CA 1.317 57.662 56.400 -0.092 0.000 0.801 125 E CB -0.115 29.469 29.700 -0.192 0.000 0.743 125 E HN 0.248 nan 8.360 nan 0.000 0.453 126 F N 0.518 120.373 119.950 -0.159 0.000 2.102 126 F HA -0.009 4.517 4.527 -0.002 0.000 0.298 126 F C 2.425 178.210 175.800 -0.026 0.000 1.105 126 F CA 0.980 58.874 58.000 -0.177 0.000 1.239 126 F CB -1.525 37.278 39.000 -0.328 0.000 0.991 126 F HN 0.159 nan 8.300 nan 0.000 0.474 127 A N 0.371 123.349 122.820 0.262 0.000 1.877 127 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 127 A C 2.380 180.110 177.584 0.244 0.000 1.186 127 A CA 1.542 53.761 52.037 0.304 0.000 0.620 127 A CB -0.774 18.528 19.000 0.502 0.000 0.822 127 A HN 0.293 nan 8.150 nan 0.000 0.443 128 R N -0.734 119.884 120.500 0.197 0.000 2.139 128 R HA -0.178 4.160 4.340 -0.002 0.000 0.243 128 R C 2.335 178.704 176.300 0.115 0.000 1.145 128 R CA 1.722 57.903 56.100 0.136 0.000 0.976 128 R CB -0.262 30.097 30.300 0.098 0.000 0.866 128 R HN 0.687 nan 8.270 nan 0.000 0.449 129 Q N -0.095 119.779 119.800 0.122 0.000 2.250 129 Q HA 0.023 4.362 4.340 -0.002 0.000 0.200 129 Q C 2.107 178.159 176.000 0.087 0.000 0.941 129 Q CA 0.655 56.518 55.803 0.101 0.000 0.872 129 Q CB 0.208 29.013 28.738 0.112 0.000 0.965 129 Q HN 0.318 nan 8.270 nan 0.000 0.480 130 I N 0.257 120.888 120.570 0.102 0.000 2.315 130 I HA -0.125 4.044 4.170 -0.002 0.000 0.248 130 I C 1.175 177.342 176.117 0.084 0.000 1.117 130 I CA 0.904 62.253 61.300 0.082 0.000 1.404 130 I CB -0.437 37.622 38.000 0.098 0.000 1.071 130 I HN 0.250 nan 8.210 nan 0.000 0.419 131 G N 0.540 109.406 108.800 0.110 0.000 2.829 131 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.628 131 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.628 131 G C 0.325 175.279 174.900 0.090 0.000 1.412 131 G CA 0.000 45.155 45.100 0.092 0.000 0.864 131 G HN 0.303 nan 8.290 nan 0.000 0.544 132 E N -0.022 120.214 120.200 0.060 0.000 2.047 132 E HA -0.023 4.326 4.350 -0.002 0.000 0.191 132 E C 3.010 179.610 176.600 0.000 0.000 0.987 132 E CA 1.403 57.818 56.400 0.025 0.000 0.799 132 E CB -0.177 29.524 29.700 0.001 0.000 0.752 132 E HN 0.796 nan 8.360 nan 0.000 0.449 133 A N 1.319 124.141 122.820 0.004 0.000 1.930 133 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 133 A C 2.042 179.623 177.584 -0.005 0.000 1.175 133 A CA 1.111 53.144 52.037 -0.006 0.000 0.627 133 A CB -0.296 18.703 19.000 -0.002 0.000 0.815 133 A HN 0.081 nan 8.150 nan 0.000 0.443 134 R N -1.809 118.694 120.500 0.005 0.000 2.073 134 R HA -0.048 4.290 4.340 -0.002 0.000 0.229 134 R C 2.210 178.503 176.300 -0.012 0.000 1.120 134 R CA 1.474 57.572 56.100 -0.003 0.000 0.967 134 R CB -0.436 29.867 30.300 0.005 0.000 0.862 134 R HN 0.520 nan 8.270 nan 0.000 0.436 135 M N 0.820 120.435 119.600 0.024 0.000 2.073 135 M HA -0.203 4.276 4.480 -0.002 0.000 0.258 135 M C 2.341 178.641 176.300 -0.000 0.000 1.070 135 M CA 1.881 57.213 55.300 0.054 0.000 1.103 135 M CB -0.463 32.233 32.600 0.159 0.000 1.321 135 M HN 0.030 nan 8.290 nan 0.000 0.405 136 S N -0.479 115.201 115.700 -0.032 0.000 2.382 136 S HA -0.148 4.321 4.470 -0.002 0.000 0.228 136 S C 1.933 176.526 174.600 -0.012 0.000 1.027 136 S CA 1.231 59.401 58.200 -0.049 0.000 0.991 136 S CB -0.293 62.861 63.200 -0.077 0.000 0.823 136 S HN 0.448 nan 8.310 nan 0.000 0.469 137 K N 0.827 121.220 120.400 -0.012 0.000 2.097 137 K HA 0.054 4.373 4.320 -0.002 0.000 0.206 137 K C 2.067 178.636 176.600 -0.052 0.000 1.049 137 K CA 1.002 57.294 56.287 0.008 0.000 0.933 137 K CB -0.438 32.058 32.500 -0.006 0.000 0.717 137 K HN 0.479 nan 8.250 nan 0.000 0.442 138 M N 0.376 119.880 119.600 -0.160 0.000 2.349 138 M HA 0.009 4.487 4.480 -0.002 0.000 0.266 138 M C 2.156 178.112 176.300 -0.573 0.000 1.076 138 M CA 0.862 55.895 55.300 -0.445 0.000 1.126 138 M CB -0.303 31.986 32.600 -0.518 0.000 1.392 138 M HN 0.045 nan 8.290 nan 0.000 0.440 139 L N -1.291 119.815 121.223 -0.194 0.000 2.093 139 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 139 L C 2.523 179.506 176.870 0.188 0.000 1.085 139 L CA 1.326 56.191 54.840 0.042 0.000 0.755 139 L CB -1.040 41.108 42.059 0.148 0.000 0.904 139 L HN 0.448 nan 8.230 nan 0.000 0.435 140 H N 0.101 119.183 119.070 0.019 0.000 2.321 140 H HA -0.175 4.380 4.556 -0.002 0.000 0.300 140 H C 2.261 177.647 175.328 0.096 0.000 1.087 140 H CA 1.179 57.260 56.048 0.056 0.000 1.319 140 H CB 0.393 30.169 29.762 0.023 0.000 1.379 140 H HN 0.329 nan 8.280 nan 0.000 0.501 141 A N 0.908 123.765 122.820 0.063 0.000 1.883 141 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 141 A C 2.303 180.049 177.584 0.270 0.000 1.186 141 A CA 1.507 53.602 52.037 0.096 0.000 0.624 141 A CB -1.313 17.715 19.000 0.046 0.000 0.822 141 A HN 0.562 nan 8.150 nan 0.000 0.444 142 F N -1.389 118.641 119.950 0.134 0.000 2.365 142 F HA -0.088 4.438 4.527 -0.002 0.000 0.300 142 F C 1.024 176.954 175.800 0.217 0.000 1.090 142 F CA 0.533 58.648 58.000 0.191 0.000 1.408 142 F CB -0.044 39.127 39.000 0.284 0.000 1.060 142 F HN 0.275 nan 8.300 nan 0.000 0.534 143 D N -0.287 120.332 120.400 0.364 0.000 2.800 143 D HA -0.287 4.351 4.640 -0.002 0.000 0.232 143 D C -0.605 175.856 176.300 0.269 0.000 1.137 143 D CA 0.404 54.564 54.000 0.268 0.000 0.718 143 D CB -1.799 39.108 40.800 0.178 0.000 1.084 143 D HN 0.423 nan 8.370 nan 0.000 0.432 144 Y N 0.337 120.744 120.300 0.179 0.000 2.486 144 Y HA 0.431 4.979 4.550 -0.002 0.000 0.348 144 Y C 1.581 177.520 175.900 0.065 0.000 1.000 144 Y CA 1.070 59.210 58.100 0.068 0.000 1.253 144 Y CB 0.247 38.729 38.460 0.037 0.000 1.140 144 Y HN 0.300 nan 8.280 nan 0.000 0.526 145 G N 5.049 113.668 108.800 -0.302 0.000 2.627 145 G HA2 -0.479 3.479 3.960 -0.002 0.000 0.312 145 G HA3 -0.479 3.479 3.960 -0.002 0.000 0.312 145 G C 0.808 175.701 174.900 -0.012 0.000 1.299 145 G CA 0.807 45.793 45.100 -0.191 0.000 0.989 145 G HN 1.089 nan 8.290 nan 0.000 0.547 146 N N 0.762 119.478 118.700 0.026 0.000 2.461 146 N HA 0.175 4.913 4.740 -0.002 0.000 0.188 146 N C 0.675 176.219 175.510 0.055 0.000 1.134 146 N CA 1.042 54.113 53.050 0.034 0.000 0.878 146 N CB -0.029 38.471 38.487 0.020 0.000 0.972 146 N HN 0.855 nan 8.380 nan 0.000 0.456 147 E N -0.051 120.221 120.200 0.121 0.000 2.539 147 E HA -0.230 4.119 4.350 -0.002 0.000 0.253 147 E C -1.120 175.499 176.600 0.032 0.000 1.145 147 E CA 0.688 57.164 56.400 0.126 0.000 0.738 147 E CB -1.192 28.566 29.700 0.096 0.000 1.308 147 E HN 0.543 nan 8.360 nan 0.000 0.409 148 D N 0.708 121.121 120.400 0.021 0.000 2.440 148 D HA 0.228 4.867 4.640 -0.002 0.000 0.239 148 D C 0.412 176.624 176.300 -0.145 0.000 1.084 148 D CA -0.734 53.231 54.000 -0.059 0.000 0.843 148 D CB 0.728 41.508 40.800 -0.033 0.000 1.097 148 D HN 0.289 nan 8.370 nan 0.000 0.531 149 I N 1.435 121.800 120.570 -0.342 0.000 3.858 149 I HA 0.229 4.397 4.170 -0.002 0.000 0.325 149 I C 0.155 175.991 176.117 -0.467 0.000 1.403 149 I CA -0.601 60.212 61.300 -0.812 0.000 1.169 149 I CB -0.198 36.932 38.000 -1.449 0.000 1.077 149 I HN 0.159 nan 8.210 nan 0.000 0.403 150 S N 0.837 116.417 115.700 -0.199 0.000 2.558 150 S HA 0.574 5.043 4.470 -0.002 0.000 0.288 150 S C 0.595 175.169 174.600 -0.042 0.000 1.318 150 S CA 0.284 58.421 58.200 -0.105 0.000 1.056 150 S CB 0.611 63.773 63.200 -0.064 0.000 0.853 150 S HN 1.139 nan 8.310 nan 0.000 0.505 151 G N 2.195 110.976 108.800 -0.031 0.000 2.466 151 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.316 151 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.316 151 G C -0.975 173.933 174.900 0.014 0.000 1.270 151 G CA -0.828 44.270 45.100 -0.004 0.000 0.982 151 G HN 0.877 nan 8.290 nan 0.000 0.506 152 N N 0.348 119.051 118.700 0.004 0.000 2.411 152 N HA 0.102 4.840 4.740 -0.002 0.000 0.265 152 N C 1.558 177.130 175.510 0.103 0.000 1.266 152 N CA 0.587 53.641 53.050 0.006 0.000 0.889 152 N CB 1.798 40.249 38.487 -0.060 0.000 1.069 152 N HN 0.767 nan 8.380 nan 0.000 0.476 153 V N 2.205 122.207 119.914 0.146 0.000 2.568 153 V HA -0.229 3.890 4.120 -0.002 0.000 0.253 153 V C 1.203 177.528 176.094 0.385 0.000 1.072 153 V CA 2.025 64.520 62.300 0.326 0.000 1.084 153 V CB -0.258 31.689 31.823 0.206 0.000 0.676 153 V HN 0.697 nan 8.190 nan 0.000 0.469 154 D N -1.202 119.261 120.400 0.104 0.000 2.368 154 D HA 0.056 4.695 4.640 -0.002 0.000 0.218 154 D C 1.404 177.354 176.300 -0.582 0.000 1.112 154 D CA 0.967 54.953 54.000 -0.024 0.000 0.834 154 D CB 0.296 41.127 40.800 0.052 0.000 0.953 154 D HN 0.642 nan 8.370 nan 0.000 0.505 155 S N -0.762 114.511 115.700 -0.711 0.000 2.744 155 S HA 0.069 4.537 4.470 -0.002 0.000 0.265 155 S C 1.380 175.375 174.600 -1.009 0.000 1.065 155 S CA -0.608 57.016 58.200 -0.960 0.000 1.191 155 S CB -1.353 61.575 63.200 -0.454 0.000 1.150 155 S HN 0.203 nan 8.310 nan 0.000 0.646 156 F N 2.137 121.680 119.950 -0.678 0.000 2.269 156 F HA 0.097 4.623 4.527 -0.002 0.000 0.301 156 F C 1.860 177.488 175.800 -0.286 0.000 1.082 156 F CA 0.565 58.358 58.000 -0.346 0.000 1.360 156 F CB -1.283 37.617 39.000 -0.168 0.000 1.041 156 F HN 0.444 nan 8.300 nan 0.000 0.512 157 W N -0.021 120.794 121.300 -0.809 0.000 2.699 157 W HA 0.135 4.794 4.660 -0.002 0.000 0.249 157 W C 0.918 177.310 176.519 -0.211 0.000 1.280 157 W CA 0.132 57.136 57.345 -0.569 0.000 1.345 157 W CB -0.646 28.325 29.460 -0.815 0.000 1.128 157 W HN -0.021 nan 8.180 nan 0.000 0.642 158 L N 1.119 122.064 121.223 -0.464 0.000 2.362 158 L HA 0.125 4.464 4.340 -0.002 0.000 0.204 158 L C 1.014 177.791 176.870 -0.155 0.000 1.060 158 L CA 1.560 56.228 54.840 -0.286 0.000 0.827 158 L CB -1.179 40.617 42.059 -0.438 0.000 1.027 158 L HN 0.196 nan 8.230 nan 0.000 0.474 159 D N -2.284 118.013 120.400 -0.171 0.000 2.640 159 D HA 0.175 4.813 4.640 -0.002 0.000 0.282 159 D C 0.701 176.972 176.300 -0.048 0.000 1.558 159 D CA 0.260 54.208 54.000 -0.087 0.000 0.820 159 D CB -0.286 40.456 40.800 -0.098 0.000 1.243 159 D HN 0.068 nan 8.370 nan 0.000 0.456 160 G N -0.272 108.518 108.800 -0.017 0.000 2.736 160 G HA2 0.475 4.434 3.960 -0.002 0.000 0.229 160 G HA3 0.475 4.434 3.960 -0.002 0.000 0.229 160 G C 0.907 175.842 174.900 0.060 0.000 1.380 160 G CA -0.326 44.800 45.100 0.044 0.000 1.040 160 G HN 0.101 nan 8.290 nan 0.000 0.568 161 G N -1.027 107.806 108.800 0.055 0.000 2.920 161 G HA2 0.219 4.178 3.960 -0.002 0.000 0.208 161 G HA3 0.219 4.178 3.960 -0.002 0.000 0.208 161 G C 0.450 175.392 174.900 0.071 0.000 1.159 161 G CA -0.050 45.072 45.100 0.037 0.000 0.784 161 G HN 0.378 nan 8.290 nan 0.000 0.535 162 I N 1.544 122.200 120.570 0.143 0.000 2.471 162 I HA 0.381 4.550 4.170 -0.002 0.000 0.286 162 I C -0.501 175.723 176.117 0.180 0.000 1.079 162 I CA -0.672 60.740 61.300 0.187 0.000 1.398 162 I CB 0.443 38.626 38.000 0.304 0.000 1.403 162 I HN -0.110 nan 8.210 nan 0.000 0.530 163 R N 7.940 128.530 120.500 0.149 0.000 2.621 163 R HA 0.623 4.962 4.340 -0.002 0.000 0.284 163 R C -1.372 174.985 176.300 0.094 0.000 0.998 163 R CA -0.816 55.368 56.100 0.141 0.000 0.895 163 R CB 1.875 32.218 30.300 0.072 0.000 1.195 163 R HN 0.739 nan 8.270 nan 0.000 0.450 164 I N 0.755 121.414 120.570 0.147 0.000 2.692 164 I HA 0.296 4.465 4.170 -0.002 0.000 0.293 164 I C -0.236 176.058 176.117 0.295 0.000 1.200 164 I CA -0.301 61.025 61.300 0.043 0.000 1.036 164 I CB 2.234 40.079 38.000 -0.260 0.000 1.258 164 I HN 0.798 nan 8.210 nan 0.000 0.421 165 S N 5.237 121.055 115.700 0.196 0.000 2.693 165 S HA 0.605 5.074 4.470 -0.002 0.000 0.276 165 S C 1.127 175.957 174.600 0.383 0.000 1.192 165 S CA 0.028 58.406 58.200 0.297 0.000 0.994 165 S CB 1.737 64.997 63.200 0.100 0.000 1.012 165 S HN 0.828 nan 8.310 nan 0.000 0.550 166 A N 1.170 124.247 122.820 0.428 0.000 1.908 166 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 166 A C 2.382 180.129 177.584 0.271 0.000 1.181 166 A CA 2.253 54.551 52.037 0.436 0.000 0.627 166 A CB -2.035 17.203 19.000 0.398 0.000 0.818 166 A HN 1.170 nan 8.150 nan 0.000 0.445 167 T N -2.140 112.494 114.554 0.133 0.000 2.867 167 T HA -0.103 4.245 4.350 -0.002 0.000 0.268 167 T C 1.551 176.252 174.700 0.001 0.000 1.057 167 T CA 1.493 63.604 62.100 0.019 0.000 1.136 167 T CB -0.353 68.378 68.868 -0.229 0.000 0.874 167 T HN 0.626 nan 8.240 nan 0.000 0.466 168 E N 0.847 121.048 120.200 0.001 0.000 2.152 168 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 168 E C 2.681 179.260 176.600 -0.036 0.000 0.983 168 E CA 0.780 57.153 56.400 -0.045 0.000 0.818 168 E CB -0.057 29.593 29.700 -0.082 0.000 0.758 168 E HN 0.576 nan 8.360 nan 0.000 0.467 169 Q N 0.311 120.120 119.800 0.015 0.000 2.079 169 Q HA -0.124 4.214 4.340 -0.002 0.000 0.200 169 Q C 2.330 178.398 176.000 0.115 0.000 0.974 169 Q CA 0.910 56.739 55.803 0.043 0.000 0.840 169 Q CB -0.062 28.706 28.738 0.049 0.000 0.898 169 Q HN 0.382 nan 8.270 nan 0.000 0.430 170 I N 0.590 121.219 120.570 0.099 0.000 2.226 170 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 170 I C 2.355 178.371 176.117 -0.168 0.000 1.100 170 I CA 0.845 62.160 61.300 0.026 0.000 1.374 170 I CB -0.088 37.980 38.000 0.114 0.000 1.057 170 I HN 0.080 nan 8.210 nan 0.000 0.413 171 S N 0.416 116.035 115.700 -0.135 0.000 2.356 171 S HA -0.226 4.242 4.470 -0.002 0.000 0.223 171 S C 1.880 176.404 174.600 -0.127 0.000 1.032 171 S CA 1.533 59.618 58.200 -0.192 0.000 1.005 171 S CB -0.454 62.676 63.200 -0.117 0.000 0.867 171 S HN 0.450 nan 8.310 nan 0.000 0.449 172 F N 2.057 121.916 119.950 -0.152 0.000 2.095 172 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 172 F C 1.822 177.556 175.800 -0.109 0.000 1.104 172 F CA 1.378 59.314 58.000 -0.106 0.000 1.232 172 F CB -0.246 38.736 39.000 -0.031 0.000 0.987 172 F HN 0.102 nan 8.300 nan 0.000 0.475 173 L N -0.027 121.123 121.223 -0.121 0.000 2.093 173 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 173 L C 2.619 179.338 176.870 -0.251 0.000 1.085 173 L CA 1.211 56.018 54.840 -0.055 0.000 0.755 173 L CB -0.660 41.600 42.059 0.335 0.000 0.904 173 L HN 0.052 nan 8.230 nan 0.000 0.435 174 R N 0.181 120.336 120.500 -0.575 0.000 2.091 174 R HA -0.178 4.161 4.340 -0.002 0.000 0.238 174 R C 2.343 178.465 176.300 -0.297 0.000 1.136 174 R CA 1.428 57.076 56.100 -0.754 0.000 0.959 174 R CB -0.243 29.550 30.300 -0.846 0.000 0.856 174 R HN 0.363 nan 8.270 nan 0.000 0.437 175 K N 0.457 120.669 120.400 -0.314 0.000 2.002 175 K HA -0.169 4.150 4.320 -0.002 0.000 0.209 175 K C 2.110 178.523 176.600 -0.312 0.000 1.048 175 K CA 1.117 57.243 56.287 -0.267 0.000 0.930 175 K CB -0.393 31.915 32.500 -0.320 0.000 0.714 175 K HN 0.020 nan 8.250 nan 0.000 0.438 176 L N 0.982 121.914 121.223 -0.484 0.000 1.997 176 L HA -0.275 4.064 4.340 -0.002 0.000 0.216 176 L C 2.277 178.989 176.870 -0.263 0.000 1.074 176 L CA 1.802 56.412 54.840 -0.384 0.000 0.763 176 L CB -0.902 40.926 42.059 -0.385 0.000 0.890 176 L HN 0.201 nan 8.230 nan 0.000 0.434 177 Y N -0.177 119.805 120.300 -0.530 0.000 2.114 177 Y HA -0.308 4.240 4.550 -0.002 0.000 0.282 177 Y C 2.411 178.017 175.900 -0.491 0.000 1.165 177 Y CA 2.362 60.002 58.100 -0.766 0.000 1.148 177 Y CB -0.379 37.417 38.460 -1.108 0.000 0.972 177 Y HN 0.401 nan 8.280 nan 0.000 0.504 178 H N 0.769 119.712 119.070 -0.210 0.000 2.543 178 H HA 0.069 4.624 4.556 -0.002 0.000 0.269 178 H C 0.261 175.470 175.328 -0.198 0.000 1.005 178 H CA 0.727 56.658 56.048 -0.196 0.000 1.146 178 H CB -0.479 29.247 29.762 -0.059 0.000 1.353 178 H HN 0.430 nan 8.280 nan 0.000 0.595 179 N N 0.901 119.518 118.700 -0.139 0.000 2.708 179 N HA -0.200 4.538 4.740 -0.002 0.000 0.249 179 N C 0.529 175.991 175.510 -0.080 0.000 1.097 179 N CA 0.710 53.692 53.050 -0.113 0.000 0.710 179 N CB -1.057 37.374 38.487 -0.093 0.000 1.032 179 N HN 0.509 nan 8.380 nan 0.000 0.551 180 K N -0.114 120.226 120.400 -0.101 0.000 2.387 180 K HA 0.228 4.547 4.320 -0.002 0.000 0.198 180 K C 0.780 177.264 176.600 -0.193 0.000 1.022 180 K CA 0.053 56.282 56.287 -0.097 0.000 1.128 180 K CB 0.486 32.935 32.500 -0.085 0.000 0.853 180 K HN 0.214 nan 8.250 nan 0.000 0.523 181 L N 0.742 121.825 121.223 -0.233 0.000 2.453 181 L HA 0.126 4.465 4.340 -0.002 0.000 0.261 181 L C 0.371 177.205 176.870 -0.059 0.000 1.179 181 L CA -0.344 54.332 54.840 -0.272 0.000 0.813 181 L CB 0.372 42.197 42.059 -0.390 0.000 1.110 181 L HN 0.205 nan 8.230 nan 0.000 0.466 182 H N 0.798 119.996 119.070 0.214 0.000 2.638 182 H HA 0.334 4.889 4.556 -0.002 0.000 0.232 182 H C -0.459 174.982 175.328 0.189 0.000 1.756 182 H CA -0.676 55.471 56.048 0.165 0.000 1.234 182 H CB -0.038 29.798 29.762 0.124 0.000 1.616 182 H HN 0.345 nan 8.280 nan 0.000 0.510 183 V N -2.158 117.909 119.914 0.255 0.000 3.181 183 V HA 0.485 4.604 4.120 -0.002 0.000 0.308 183 V C 0.358 176.512 176.094 0.100 0.000 1.214 183 V CA -1.395 61.012 62.300 0.178 0.000 1.053 183 V CB 1.779 33.733 31.823 0.218 0.000 1.069 183 V HN 0.406 nan 8.190 nan 0.000 0.441 184 S N -0.673 115.065 115.700 0.063 0.000 2.568 184 S HA 0.114 4.582 4.470 -0.002 0.000 0.282 184 S C 0.968 175.578 174.600 0.018 0.000 1.338 184 S CA 0.760 58.981 58.200 0.035 0.000 1.045 184 S CB 0.619 63.833 63.200 0.022 0.000 0.873 184 S HN 1.097 nan 8.310 nan 0.000 0.516 185 E N 1.988 122.191 120.200 0.006 0.000 2.108 185 E HA -0.341 4.008 4.350 -0.002 0.000 0.203 185 E C 2.210 178.801 176.600 -0.015 0.000 1.022 185 E CA 1.792 58.184 56.400 -0.014 0.000 0.823 185 E CB -0.172 29.518 29.700 -0.016 0.000 0.744 185 E HN 0.823 nan 8.360 nan 0.000 0.456 186 R N 0.221 120.718 120.500 -0.006 0.000 2.096 186 R HA -0.169 4.170 4.340 -0.002 0.000 0.240 186 R C 2.377 178.674 176.300 -0.006 0.000 1.139 186 R CA 2.189 58.286 56.100 -0.004 0.000 0.952 186 R CB -0.338 29.963 30.300 0.001 0.000 0.854 186 R HN 0.088 nan 8.270 nan 0.000 0.436 187 S N 0.792 116.492 115.700 -0.001 0.000 2.374 187 S HA -0.226 4.243 4.470 -0.002 0.000 0.227 187 S C 1.914 176.508 174.600 -0.010 0.000 1.037 187 S CA 1.776 59.975 58.200 -0.001 0.000 1.024 187 S CB -0.272 62.939 63.200 0.018 0.000 0.861 187 S HN 0.508 nan 8.310 nan 0.000 0.456 188 Q N 0.495 120.283 119.800 -0.021 0.000 2.083 188 Q HA 0.054 4.393 4.340 -0.002 0.000 0.198 188 Q C 2.509 178.494 176.000 -0.025 0.000 0.969 188 Q CA 0.799 56.577 55.803 -0.042 0.000 0.838 188 Q CB -0.126 28.568 28.738 -0.074 0.000 0.900 188 Q HN 0.462 nan 8.270 nan 0.000 0.436 189 R N 0.398 120.884 120.500 -0.024 0.000 2.081 189 R HA -0.113 4.225 4.340 -0.002 0.000 0.235 189 R C 2.253 178.551 176.300 -0.003 0.000 1.131 189 R CA 1.278 57.370 56.100 -0.014 0.000 0.960 189 R CB -0.381 29.908 30.300 -0.018 0.000 0.856 189 R HN 0.268 nan 8.270 nan 0.000 0.436 190 I N 0.277 120.843 120.570 -0.007 0.000 2.179 190 I HA -0.264 3.904 4.170 -0.002 0.000 0.242 190 I C 2.308 178.423 176.117 -0.004 0.000 1.088 190 I CA 1.163 62.458 61.300 -0.008 0.000 1.357 190 I CB -0.297 37.695 38.000 -0.012 0.000 1.051 190 I HN -0.028 nan 8.210 nan 0.000 0.409 191 V N 0.987 120.900 119.914 -0.002 0.000 2.295 191 V HA -0.292 3.826 4.120 -0.002 0.000 0.246 191 V C 2.427 178.520 176.094 -0.001 0.000 1.049 191 V CA 1.878 64.179 62.300 0.001 0.000 1.024 191 V CB -0.702 31.118 31.823 -0.004 0.000 0.648 191 V HN 0.392 nan 8.190 nan 0.000 0.447 192 K N -0.284 120.130 120.400 0.024 0.000 2.097 192 K HA -0.257 4.062 4.320 -0.002 0.000 0.206 192 K C 2.280 178.883 176.600 0.006 0.000 1.049 192 K CA 1.660 57.975 56.287 0.047 0.000 0.933 192 K CB -0.247 32.358 32.500 0.175 0.000 0.717 192 K HN 0.518 nan 8.250 nan 0.000 0.442 193 Q N 0.840 120.646 119.800 0.010 0.000 2.096 193 Q HA -0.197 4.142 4.340 -0.002 0.000 0.204 193 Q C 2.033 178.022 176.000 -0.017 0.000 0.982 193 Q CA 1.731 57.532 55.803 -0.003 0.000 0.850 193 Q CB -0.146 28.590 28.738 -0.004 0.000 0.901 193 Q HN 0.346 nan 8.270 nan 0.000 0.422 194 A N 0.452 123.263 122.820 -0.015 0.000 1.972 194 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 194 A C 1.915 179.479 177.584 -0.033 0.000 1.169 194 A CA 1.431 53.462 52.037 -0.010 0.000 0.635 194 A CB -0.418 18.593 19.000 0.019 0.000 0.810 194 A HN 0.488 nan 8.150 nan 0.000 0.446 195 M N -0.694 118.865 119.600 -0.069 0.000 2.619 195 M HA 0.118 4.597 4.480 -0.002 0.000 0.251 195 M C 0.373 176.596 176.300 -0.129 0.000 1.106 195 M CA -0.152 55.072 55.300 -0.126 0.000 1.086 195 M CB -0.210 32.246 32.600 -0.241 0.000 1.465 195 M HN 0.363 nan 8.290 nan 0.000 0.506 196 L N 0.666 121.839 121.223 -0.083 0.000 2.534 196 L HA 0.018 4.357 4.340 -0.002 0.000 0.271 196 L C 0.630 177.488 176.870 -0.021 0.000 1.178 196 L CA 1.239 56.045 54.840 -0.057 0.000 0.907 196 L CB 0.471 42.516 42.059 -0.024 0.000 1.164 196 L HN 0.084 nan 8.230 nan 0.000 0.482 197 T N 3.347 117.909 114.554 0.012 0.000 3.019 197 T HA 0.241 4.590 4.350 -0.002 0.000 0.247 197 T C 0.093 174.848 174.700 0.092 0.000 0.992 197 T CA 0.142 62.289 62.100 0.079 0.000 1.036 197 T CB 0.295 69.284 68.868 0.200 0.000 1.063 197 T HN 0.669 nan 8.240 nan 0.000 0.476 198 E N -0.382 119.878 120.200 0.101 0.000 2.375 198 E HA 0.620 4.969 4.350 -0.002 0.000 0.280 198 E C -2.145 174.485 176.600 0.051 0.000 0.972 198 E CA -0.693 55.764 56.400 0.096 0.000 0.782 198 E CB 2.206 32.023 29.700 0.195 0.000 1.229 198 E HN 0.257 nan 8.360 nan 0.000 0.439 199 A N 2.792 125.583 122.820 -0.048 0.000 2.589 199 A HA 0.703 5.022 4.320 -0.002 0.000 0.296 199 A C -1.536 175.909 177.584 -0.233 0.000 1.062 199 A CA -0.731 51.224 52.037 -0.137 0.000 0.686 199 A CB 1.729 20.696 19.000 -0.054 0.000 1.282 199 A HN 0.538 nan 8.150 nan 0.000 0.404 200 N N -0.538 117.950 118.700 -0.353 0.000 2.761 200 N HA 0.610 5.349 4.740 -0.002 0.000 0.283 200 N C 1.076 176.471 175.510 -0.192 0.000 1.377 200 N CA 0.173 53.024 53.050 -0.332 0.000 0.791 200 N CB 1.464 39.596 38.487 -0.592 0.000 1.540 200 N HN 0.756 nan 8.380 nan 0.000 0.539 201 G N -1.028 107.690 108.800 -0.136 0.000 2.776 201 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.209 201 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.209 201 G C 0.093 174.958 174.900 -0.059 0.000 1.145 201 G CA 0.488 45.543 45.100 -0.075 0.000 0.791 201 G HN 0.467 nan 8.290 nan 0.000 0.530 202 D N -1.606 118.733 120.400 -0.102 0.000 2.531 202 D HA 0.165 4.804 4.640 -0.002 0.000 0.263 202 D C 0.304 176.663 176.300 0.100 0.000 1.057 202 D CA 0.438 54.439 54.000 0.003 0.000 0.909 202 D CB 0.577 41.414 40.800 0.061 0.000 1.236 202 D HN 0.492 nan 8.370 nan 0.000 0.494 203 Y N -0.911 119.399 120.300 0.016 0.000 2.655 203 Y HA 0.663 5.212 4.550 -0.003 0.000 0.336 203 Y C -1.485 174.438 175.900 0.038 0.000 1.154 203 Y CA -1.434 56.684 58.100 0.030 0.000 1.055 203 Y CB 0.995 39.468 38.460 0.021 0.000 1.295 203 Y HN -0.350 nan 8.280 nan 0.000 0.465 204 I N 2.802 123.534 120.570 0.270 0.000 2.465 204 I HA 0.468 4.636 4.170 -0.002 0.000 0.291 204 I C -0.998 175.269 176.117 0.250 0.000 1.014 204 I CA -0.764 60.649 61.300 0.189 0.000 1.093 204 I CB 2.053 40.131 38.000 0.131 0.000 1.267 204 I HN 0.523 nan 8.210 nan 0.000 0.431 205 I N 6.214 126.904 120.570 0.200 0.000 2.382 205 I HA 0.435 4.604 4.170 -0.002 0.000 0.286 205 I C -0.405 175.655 176.117 -0.095 0.000 1.002 205 I CA -0.661 60.690 61.300 0.085 0.000 1.135 205 I CB 1.223 39.347 38.000 0.207 0.000 1.288 205 I HN 0.450 nan 8.210 nan 0.000 0.448 206 R N 5.698 125.950 120.500 -0.414 0.000 2.343 206 R HA 0.884 5.222 4.340 -0.002 0.000 0.320 206 R C -0.754 175.105 176.300 -0.734 0.000 0.956 206 R CA -0.607 55.142 56.100 -0.586 0.000 0.836 206 R CB 2.188 31.980 30.300 -0.846 0.000 1.151 206 R HN 0.734 nan 8.270 nan 0.000 0.450 207 A N 2.311 124.873 122.820 -0.430 0.000 2.564 207 A HA 0.664 4.982 4.320 -0.002 0.000 0.291 207 A C -1.703 175.791 177.584 -0.150 0.000 1.102 207 A CA -0.757 51.027 52.037 -0.422 0.000 0.660 207 A CB 1.971 20.637 19.000 -0.557 0.000 1.283 207 A HN 0.466 nan 8.150 nan 0.000 0.430 208 K N 0.511 120.865 120.400 -0.076 0.000 2.535 208 K HA 0.608 4.927 4.320 -0.002 0.000 0.250 208 K C -0.267 176.501 176.600 0.281 0.000 0.948 208 K CA 0.368 56.699 56.287 0.073 0.000 0.796 208 K CB 1.497 33.976 32.500 -0.034 0.000 1.216 208 K HN 1.081 nan 8.250 nan 0.000 0.432 209 T N -0.011 114.752 114.554 0.348 0.000 2.868 209 T HA 0.754 5.102 4.350 -0.002 0.000 0.292 209 T C 0.455 175.319 174.700 0.274 0.000 1.028 209 T CA -0.403 61.920 62.100 0.372 0.000 1.059 209 T CB 1.361 70.364 68.868 0.226 0.000 0.991 209 T HN 0.609 nan 8.240 nan 0.000 0.531 210 G N -0.268 108.737 108.800 0.343 0.000 2.733 210 G HA2 0.543 4.502 3.960 -0.002 0.000 0.297 210 G HA3 0.543 4.502 3.960 -0.002 0.000 0.297 210 G C -2.229 172.933 174.900 0.437 0.000 1.422 210 G CA -0.952 44.362 45.100 0.357 0.000 0.942 210 G HN 0.898 nan 8.290 nan 0.000 0.510 211 Y N 1.474 121.907 120.300 0.222 0.000 2.301 211 Y HA 0.558 5.107 4.550 -0.002 0.000 0.325 211 Y C -0.406 175.595 175.900 0.169 0.000 1.103 211 Y CA -0.832 57.373 58.100 0.175 0.000 1.182 211 Y CB 1.875 40.416 38.460 0.136 0.000 1.139 211 Y HN 0.621 nan 8.280 nan 0.000 0.443 212 S N 3.449 119.220 115.700 0.118 0.000 2.410 212 S HA 0.230 4.699 4.470 -0.002 0.000 0.304 212 S C 0.664 175.121 174.600 -0.238 0.000 1.095 212 S CA 0.221 58.422 58.200 0.001 0.000 1.089 212 S CB 0.526 63.833 63.200 0.177 0.000 0.968 212 S HN 0.843 nan 8.310 nan 0.000 0.480 213 T N 2.388 116.753 114.554 -0.314 0.000 3.003 213 T HA 0.308 4.656 4.350 -0.002 0.000 0.261 213 T C 1.261 175.880 174.700 -0.135 0.000 1.003 213 T CA -0.342 61.562 62.100 -0.327 0.000 0.917 213 T CB 0.006 68.599 68.868 -0.458 0.000 1.084 213 T HN 0.548 nan 8.240 nan 0.000 0.522 214 R N -0.149 120.299 120.500 -0.087 0.000 2.312 214 R HA 0.494 4.833 4.340 -0.002 0.000 0.205 214 R C -0.618 175.669 176.300 -0.022 0.000 0.904 214 R CA 0.139 56.208 56.100 -0.052 0.000 1.052 214 R CB 0.235 30.498 30.300 -0.062 0.000 1.014 214 R HN 0.323 nan 8.270 nan 0.000 0.503 215 I N 0.456 121.025 120.570 -0.001 0.000 2.722 215 I HA 0.106 4.274 4.170 -0.002 0.000 0.295 215 I C -0.755 175.386 176.117 0.041 0.000 1.161 215 I CA -0.694 60.621 61.300 0.025 0.000 1.032 215 I CB 2.411 40.438 38.000 0.044 0.000 1.244 215 I HN -0.198 nan 8.210 nan 0.000 0.421 216 E N 6.007 126.233 120.200 0.042 0.000 2.283 216 E HA 0.439 4.788 4.350 -0.002 0.000 0.278 216 E C -2.225 174.423 176.600 0.081 0.000 1.027 216 E CA -1.486 54.945 56.400 0.051 0.000 0.843 216 E CB 0.553 30.276 29.700 0.037 0.000 1.062 216 E HN 0.290 nan 8.360 nan 0.000 0.401 217 P HA 0.272 nan 4.420 nan 0.000 0.292 217 P C -0.724 176.613 177.300 0.061 0.000 1.283 217 P CA -0.683 62.461 63.100 0.074 0.000 0.835 217 P CB 1.087 32.831 31.700 0.073 0.000 1.017 218 K N 2.631 123.064 120.400 0.054 0.000 2.484 218 K HA 0.247 4.566 4.320 -0.002 0.000 0.280 218 K C 0.505 177.157 176.600 0.087 0.000 1.013 218 K CA 0.198 56.528 56.287 0.071 0.000 1.029 218 K CB -0.189 32.371 32.500 0.100 0.000 0.902 218 K HN 0.522 nan 8.250 nan 0.000 0.481 219 I N -2.013 118.600 120.570 0.071 0.000 2.865 219 I HA 0.570 4.738 4.170 -0.002 0.000 0.302 219 I C -0.108 176.107 176.117 0.163 0.000 1.140 219 I CA -1.073 60.205 61.300 -0.037 0.000 1.021 219 I CB 2.325 40.041 38.000 -0.474 0.000 1.233 219 I HN 0.459 nan 8.210 nan 0.000 0.427 220 G N 2.727 111.572 108.800 0.075 0.000 2.410 220 G HA2 0.530 4.489 3.960 -0.002 0.000 0.330 220 G HA3 0.530 4.489 3.960 -0.002 0.000 0.330 220 G C -1.920 173.064 174.900 0.141 0.000 1.142 220 G CA -0.422 44.774 45.100 0.159 0.000 0.902 220 G HN 0.608 nan 8.290 nan 0.000 0.491 221 W N 0.925 122.326 121.300 0.168 0.000 2.761 221 W HA 0.591 5.250 4.660 -0.002 0.000 0.340 221 W C -1.894 174.829 176.519 0.339 0.000 1.072 221 W CA -1.486 55.988 57.345 0.215 0.000 1.215 221 W CB 2.530 32.110 29.460 0.201 0.000 1.420 221 W HN 0.453 nan 8.180 nan 0.000 0.519 222 W N 5.292 126.872 121.300 0.467 0.000 2.715 222 W HA 0.512 5.171 4.660 -0.002 0.000 0.331 222 W C -1.256 175.565 176.519 0.503 0.000 1.031 222 W CA -1.221 56.362 57.345 0.397 0.000 1.237 222 W CB 0.986 30.624 29.460 0.297 0.000 1.378 222 W HN 0.161 nan 8.180 nan 0.000 0.454 223 V N 4.458 124.444 119.914 0.120 0.000 2.876 223 V HA 1.079 5.198 4.120 -0.002 0.000 0.312 223 V C -0.131 175.555 176.094 -0.680 0.000 1.085 223 V CA -0.074 62.125 62.300 -0.169 0.000 0.945 223 V CB 1.224 33.024 31.823 -0.039 0.000 1.017 223 V HN 1.178 nan 8.190 nan 0.000 0.428 224 G N 2.271 110.410 108.800 -1.101 0.000 2.404 224 G HA2 0.475 4.433 3.960 -0.002 0.000 0.253 224 G HA3 0.475 4.433 3.960 -0.002 0.000 0.253 224 G C -1.802 172.520 174.900 -0.965 0.000 1.253 224 G CA 0.025 44.476 45.100 -1.081 0.000 0.917 224 G HN 2.211 nan 8.290 nan 0.000 0.480 225 W N -1.190 119.680 121.300 -0.717 0.000 3.118 225 W HA 0.755 5.414 4.660 -0.002 0.000 0.328 225 W C -1.435 175.026 176.519 -0.096 0.000 1.239 225 W CA -1.455 55.634 57.345 -0.426 0.000 1.176 225 W CB 1.493 30.524 29.460 -0.715 0.000 1.433 225 W HN 0.881 nan 8.180 nan 0.000 0.562 226 V N 2.747 122.819 119.914 0.263 0.000 2.370 226 V HA 0.427 4.546 4.120 -0.002 0.000 0.283 226 V C -0.495 175.733 176.094 0.224 0.000 1.023 226 V CA -0.503 61.929 62.300 0.220 0.000 0.857 226 V CB 1.132 33.019 31.823 0.107 0.000 0.985 226 V HN 0.656 nan 8.190 nan 0.000 0.443 227 E N 7.266 127.623 120.200 0.262 0.000 2.200 227 E HA 0.522 4.871 4.350 -0.002 0.000 0.283 227 E C -0.873 175.838 176.600 0.185 0.000 1.015 227 E CA -0.394 56.127 56.400 0.202 0.000 0.819 227 E CB 1.795 31.650 29.700 0.257 0.000 1.081 227 E HN 0.613 nan 8.360 nan 0.000 0.397 228 L N 1.899 123.210 121.223 0.147 0.000 2.304 228 L HA 0.268 4.607 4.340 -0.002 0.000 0.268 228 L C 0.894 177.825 176.870 0.103 0.000 1.010 228 L CA -0.991 53.933 54.840 0.139 0.000 0.813 228 L CB 0.887 43.038 42.059 0.153 0.000 1.315 228 L HN 0.430 nan 8.230 nan 0.000 0.445 229 D N 0.870 121.322 120.400 0.086 0.000 2.170 229 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 229 D C 0.710 177.046 176.300 0.061 0.000 1.004 229 D CA 2.020 56.060 54.000 0.066 0.000 0.860 229 D CB -0.077 40.755 40.800 0.054 0.000 0.931 229 D HN 0.677 nan 8.370 nan 0.000 0.448 230 D N -2.019 118.418 120.400 0.062 0.000 2.540 230 D HA 0.174 4.813 4.640 -0.002 0.000 0.229 230 D C -0.083 176.238 176.300 0.035 0.000 1.250 230 D CA -0.413 53.616 54.000 0.047 0.000 0.817 230 D CB -0.167 40.659 40.800 0.044 0.000 1.060 230 D HN 0.184 nan 8.370 nan 0.000 0.508 231 N N -1.024 117.697 118.700 0.035 0.000 3.116 231 N HA 0.443 5.181 4.740 -0.002 0.000 0.244 231 N C -2.193 173.282 175.510 -0.059 0.000 1.485 231 N CA -0.890 52.147 53.050 -0.023 0.000 0.884 231 N CB 2.287 40.780 38.487 0.011 0.000 1.415 231 N HN -0.121 nan 8.380 nan 0.000 0.524 232 V N 1.010 120.793 119.914 -0.218 0.000 2.760 232 V HA 0.668 4.787 4.120 -0.002 0.000 0.309 232 V C -1.931 173.941 176.094 -0.370 0.000 1.077 232 V CA -0.403 61.685 62.300 -0.353 0.000 0.910 232 V CB 1.474 32.771 31.823 -0.878 0.000 1.008 232 V HN 0.723 nan 8.190 nan 0.000 0.424 233 W N 5.963 127.120 121.300 -0.238 0.000 2.424 233 W HA 0.658 5.317 4.660 -0.001 0.000 0.318 233 W C -0.684 175.841 176.519 0.009 0.000 1.016 233 W CA -0.560 56.768 57.345 -0.028 0.000 1.268 233 W CB 1.629 31.109 29.460 0.034 0.000 1.297 233 W HN 0.448 nan 8.180 nan 0.000 0.428 234 F N 4.670 124.850 119.950 0.383 0.000 2.399 234 F HA 0.471 4.997 4.527 -0.002 0.000 0.342 234 F C 0.314 176.376 175.800 0.436 0.000 1.106 234 F CA -0.699 57.496 58.000 0.325 0.000 1.196 234 F CB 0.399 39.535 39.000 0.227 0.000 1.163 234 F HN 0.104 nan 8.300 nan 0.000 0.547 235 F N 0.614 120.804 119.950 0.400 0.000 2.576 235 F HA 0.931 5.457 4.527 -0.002 0.000 0.313 235 F C -1.110 174.857 175.800 0.279 0.000 1.078 235 F CA -1.708 56.480 58.000 0.314 0.000 0.921 235 F CB 1.397 40.489 39.000 0.154 0.000 1.232 235 F HN 0.562 nan 8.300 nan 0.000 0.459 236 A N 4.401 127.551 122.820 0.551 0.000 2.408 236 A HA 0.805 5.124 4.320 -0.002 0.000 0.295 236 A C -1.253 176.676 177.584 0.576 0.000 1.040 236 A CA -0.615 51.732 52.037 0.517 0.000 0.707 236 A CB 1.443 20.710 19.000 0.446 0.000 1.235 236 A HN 1.220 nan 8.150 nan 0.000 0.418 237 M N 1.601 121.560 119.600 0.598 0.000 2.457 237 M HA 0.817 5.296 4.480 -0.002 0.000 0.300 237 M C -0.987 175.469 176.300 0.261 0.000 1.141 237 M CA -0.563 55.005 55.300 0.447 0.000 0.901 237 M CB 1.737 34.593 32.600 0.427 0.000 1.687 237 M HN 0.704 nan 8.290 nan 0.000 0.449 238 N N 2.723 121.424 118.700 0.001 0.000 2.455 238 N HA 0.917 5.655 4.740 -0.002 0.000 0.278 238 N C -1.408 174.012 175.510 -0.151 0.000 1.291 238 N CA -0.846 52.009 53.050 -0.325 0.000 0.780 238 N CB 2.034 39.855 38.487 -1.110 0.000 1.520 238 N HN 1.101 nan 8.380 nan 0.000 0.486 239 M N -1.882 117.604 119.600 -0.191 0.000 2.490 239 M HA 0.489 4.967 4.480 -0.002 0.000 0.286 239 M C -2.142 174.092 176.300 -0.111 0.000 1.185 239 M CA -0.899 54.368 55.300 -0.056 0.000 0.912 239 M CB 2.029 34.754 32.600 0.208 0.000 1.744 239 M HN 0.242 nan 8.290 nan 0.000 0.494 240 D N 3.144 123.496 120.400 -0.080 0.000 2.424 240 D HA 0.361 4.999 4.640 -0.002 0.000 0.244 240 D C -0.800 175.498 176.300 -0.003 0.000 1.134 240 D CA 0.401 54.372 54.000 -0.050 0.000 0.881 240 D CB 1.394 42.179 40.800 -0.025 0.000 1.191 240 D HN 0.680 nan 8.370 nan 0.000 0.445 241 M N 4.107 123.729 119.600 0.037 0.000 2.067 241 M HA 0.209 4.688 4.480 -0.002 0.000 0.214 241 M C -2.333 174.045 176.300 0.129 0.000 0.891 241 M CA -1.833 53.492 55.300 0.042 0.000 0.697 241 M CB 1.988 34.594 32.600 0.010 0.000 1.616 241 M HN -0.019 nan 8.290 nan 0.000 0.354 242 P HA 0.033 nan 4.420 nan 0.000 0.219 242 P C 0.330 177.703 177.300 0.122 0.000 1.150 242 P CA 0.846 64.002 63.100 0.095 0.000 0.814 242 P CB 0.386 32.119 31.700 0.056 0.000 0.787 243 T N -1.998 112.607 114.554 0.085 0.000 2.887 243 T HA 0.313 4.661 4.350 -0.002 0.000 0.292 243 T C 0.981 175.682 174.700 0.002 0.000 1.087 243 T CA -0.179 61.971 62.100 0.084 0.000 1.009 243 T CB 1.401 70.296 68.868 0.044 0.000 1.203 243 T HN -0.199 nan 8.240 nan 0.000 0.518 244 S N 0.908 116.618 115.700 0.016 0.000 2.474 244 S HA -0.085 4.384 4.470 -0.002 0.000 0.235 244 S C 1.142 175.674 174.600 -0.113 0.000 0.997 244 S CA 1.767 59.912 58.200 -0.092 0.000 0.949 244 S CB -0.571 62.641 63.200 0.020 0.000 0.766 244 S HN 0.694 nan 8.310 nan 0.000 0.517 245 D N 1.315 121.675 120.400 -0.066 0.000 2.221 245 D HA -0.037 4.602 4.640 -0.002 0.000 0.204 245 D C 1.893 178.140 176.300 -0.087 0.000 0.982 245 D CA 1.304 55.267 54.000 -0.061 0.000 0.857 245 D CB -0.891 39.889 40.800 -0.033 0.000 0.934 245 D HN 0.580 nan 8.370 nan 0.000 0.475 246 G N 0.152 108.887 108.800 -0.110 0.000 2.880 246 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.209 246 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.209 246 G C 1.645 176.438 174.900 -0.178 0.000 1.157 246 G CA -0.273 44.754 45.100 -0.123 0.000 0.779 246 G HN 0.220 nan 8.290 nan 0.000 0.539 247 L N 0.792 121.882 121.223 -0.222 0.000 2.137 247 L HA -0.143 4.196 4.340 -0.002 0.000 0.213 247 L C 2.909 179.644 176.870 -0.224 0.000 1.085 247 L CA 1.234 55.923 54.840 -0.252 0.000 0.760 247 L CB -0.294 41.615 42.059 -0.251 0.000 0.893 247 L HN 0.358 nan 8.230 nan 0.000 0.434 248 G N -0.570 108.105 108.800 -0.208 0.000 2.511 248 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.217 248 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.217 248 G C 1.520 176.243 174.900 -0.295 0.000 1.133 248 G CA 0.038 44.996 45.100 -0.236 0.000 0.792 248 G HN 0.290 nan 8.290 nan 0.000 0.539 249 L N -0.195 120.856 121.223 -0.287 0.000 2.376 249 L HA 0.083 4.421 4.340 -0.002 0.000 0.219 249 L C 2.930 179.603 176.870 -0.328 0.000 1.133 249 L CA 0.262 54.882 54.840 -0.367 0.000 0.816 249 L CB -0.216 41.639 42.059 -0.339 0.000 0.933 249 L HN 0.112 nan 8.230 nan 0.000 0.449 250 R N 0.115 120.457 120.500 -0.263 0.000 2.082 250 R HA -0.224 4.115 4.340 -0.002 0.000 0.234 250 R C 2.311 178.428 176.300 -0.306 0.000 1.136 250 R CA 1.899 57.884 56.100 -0.192 0.000 0.935 250 R CB -0.373 29.840 30.300 -0.145 0.000 0.842 250 R HN 0.368 nan 8.270 nan 0.000 0.430 251 Q N -0.148 119.283 119.800 -0.614 0.000 2.137 251 Q HA 0.036 4.374 4.340 -0.002 0.000 0.198 251 Q C 2.059 177.748 176.000 -0.518 0.000 0.960 251 Q CA 1.360 56.604 55.803 -0.931 0.000 0.847 251 Q CB -0.085 27.886 28.738 -1.279 0.000 0.915 251 Q HN 0.358 nan 8.270 nan 0.000 0.448 252 A N 0.746 123.301 122.820 -0.443 0.000 1.858 252 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 252 A C 2.098 179.423 177.584 -0.432 0.000 1.190 252 A CA 1.345 53.145 52.037 -0.395 0.000 0.617 252 A CB -0.728 18.028 19.000 -0.406 0.000 0.827 252 A HN 0.335 nan 8.150 nan 0.000 0.443 253 I N -0.401 119.870 120.570 -0.499 0.000 2.179 253 I HA -0.228 3.940 4.170 -0.002 0.000 0.242 253 I C 2.615 178.441 176.117 -0.485 0.000 1.088 253 I CA 1.789 62.758 61.300 -0.552 0.000 1.357 253 I CB -0.507 37.069 38.000 -0.707 0.000 1.051 253 I HN 0.287 nan 8.210 nan 0.000 0.409 254 T N 0.605 114.964 114.554 -0.324 0.000 2.720 254 T HA -0.215 4.134 4.350 -0.002 0.000 0.268 254 T C 1.874 176.366 174.700 -0.347 0.000 1.037 254 T CA 1.287 63.236 62.100 -0.251 0.000 1.144 254 T CB -0.199 68.660 68.868 -0.015 0.000 0.864 254 T HN 0.314 nan 8.240 nan 0.000 0.444 255 K N 0.642 120.856 120.400 -0.310 0.000 2.097 255 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 255 K C 2.472 178.846 176.600 -0.377 0.000 1.049 255 K CA 0.908 57.007 56.287 -0.313 0.000 0.933 255 K CB -0.070 32.282 32.500 -0.247 0.000 0.717 255 K HN 0.321 nan 8.250 nan 0.000 0.442 256 E N 0.734 120.649 120.200 -0.474 0.000 2.058 256 E HA -0.169 4.179 4.350 -0.002 0.000 0.194 256 E C 2.240 178.466 176.600 -0.624 0.000 0.997 256 E CA 1.042 57.060 56.400 -0.638 0.000 0.801 256 E CB -0.486 28.592 29.700 -1.036 0.000 0.746 256 E HN 0.049 nan 8.360 nan 0.000 0.450 257 V N 2.038 121.552 119.914 -0.666 0.000 2.231 257 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 257 V C 2.681 178.460 176.094 -0.525 0.000 1.054 257 V CA 1.820 63.750 62.300 -0.617 0.000 1.015 257 V CB -0.794 30.541 31.823 -0.812 0.000 0.638 257 V HN 0.204 nan 8.190 nan 0.000 0.444 258 L N -0.465 120.469 121.223 -0.482 0.000 2.021 258 L HA -0.281 4.058 4.340 -0.002 0.000 0.215 258 L C 2.683 179.319 176.870 -0.389 0.000 1.074 258 L CA 2.007 56.573 54.840 -0.456 0.000 0.760 258 L CB -0.805 40.984 42.059 -0.450 0.000 0.889 258 L HN 0.339 nan 8.230 nan 0.000 0.433 259 K N -0.297 119.911 120.400 -0.321 0.000 2.063 259 K HA -0.285 4.034 4.320 -0.002 0.000 0.208 259 K C 2.132 178.623 176.600 -0.182 0.000 1.048 259 K CA 1.845 57.996 56.287 -0.227 0.000 0.928 259 K CB -0.229 32.158 32.500 -0.188 0.000 0.713 259 K HN 0.385 nan 8.250 nan 0.000 0.442 260 Q N 0.850 120.546 119.800 -0.173 0.000 2.119 260 Q HA -0.141 4.198 4.340 -0.002 0.000 0.201 260 Q C 1.225 177.149 176.000 -0.127 0.000 0.972 260 Q CA 1.231 56.975 55.803 -0.099 0.000 0.847 260 Q CB 0.326 29.049 28.738 -0.026 0.000 0.903 260 Q HN 0.153 nan 8.270 nan 0.000 0.433 261 E N 0.082 120.148 120.200 -0.224 0.000 2.489 261 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 261 E C 0.058 176.468 176.600 -0.317 0.000 1.057 261 E CA 0.099 56.343 56.400 -0.260 0.000 0.866 261 E CB 0.556 30.044 29.700 -0.354 0.000 0.916 261 E HN 0.202 nan 8.360 nan 0.000 0.500 262 K N -0.506 119.735 120.400 -0.264 0.000 3.341 262 K HA -0.207 4.111 4.320 -0.002 0.000 0.305 262 K C 1.114 177.561 176.600 -0.256 0.000 1.270 262 K CA 0.484 56.645 56.287 -0.209 0.000 0.897 262 K CB -2.169 30.252 32.500 -0.132 0.000 1.264 262 K HN 0.262 nan 8.250 nan 0.000 0.468 263 I N 0.613 120.930 120.570 -0.422 0.000 2.286 263 I HA -0.152 4.016 4.170 -0.002 0.000 0.248 263 I C 1.482 177.430 176.117 -0.281 0.000 1.115 263 I CA 1.285 62.291 61.300 -0.490 0.000 1.392 263 I CB -0.055 37.432 38.000 -0.855 0.000 1.065 263 I HN 0.271 nan 8.210 nan 0.000 0.418 264 I N -2.206 118.193 120.570 -0.286 0.000 2.646 264 I HA 0.581 4.749 4.170 -0.002 0.000 0.299 264 I C -2.784 173.269 176.117 -0.106 0.000 1.036 264 I CA -2.304 58.876 61.300 -0.201 0.000 1.074 264 I CB 1.850 39.565 38.000 -0.474 0.000 1.258 264 I HN -0.291 nan 8.210 nan 0.000 0.430 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 265 P CB 0.000 31.716 31.700 0.026 0.000 0.726