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 1owq_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPNLK TLLSVGGWNF GSERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGWRDKRHLT TLVKEMKAEF VREAQAGTEQ DATA SEQUENCE LLLSAAVPAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGG WRGTVGHHSP DATA SEQUENCE LFRGNSDGSS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSYTLASSK DATA SEQUENCE TDVGAPISGP GIPGQFTKEK GTLAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAIKDVLA RV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.896 175.900 -0.007 0.000 1.272 1 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 1 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 2 K N 2.304 122.788 120.400 0.138 0.000 2.123 2 K HA 0.690 5.013 4.320 0.006 0.000 0.259 2 K C -1.348 175.265 176.600 0.022 0.000 0.960 2 K CA -0.893 55.407 56.287 0.022 0.000 0.872 2 K CB 1.952 34.335 32.500 -0.195 0.000 1.079 2 K HN 0.530 nan 8.250 nan 0.000 0.440 3 L N 4.747 125.987 121.223 0.028 0.000 2.442 3 L HA 0.361 4.705 4.340 0.006 0.000 0.261 3 L C -1.469 175.407 176.870 0.011 0.000 1.000 3 L CA -0.931 53.923 54.840 0.024 0.000 0.882 3 L CB 0.848 42.928 42.059 0.035 0.000 1.207 3 L HN 0.545 nan 8.230 nan 0.000 0.443 4 I N 3.689 124.241 120.570 -0.031 0.000 2.325 4 I HA 0.245 4.418 4.170 0.006 0.000 0.291 4 I C -0.187 175.961 176.117 0.052 0.000 1.019 4 I CA 0.078 61.357 61.300 -0.035 0.000 1.302 4 I CB 1.031 38.961 38.000 -0.117 0.000 1.401 4 I HN 0.440 nan 8.210 nan 0.000 0.485 5 c N 6.255 124.862 118.600 0.012 0.000 2.369 5 c HA 0.501 5.075 4.570 0.006 0.000 0.322 5 c C -0.244 173.835 174.090 -0.018 0.000 1.258 5 c CA -1.094 55.258 56.329 0.039 0.000 1.487 5 c CB 0.001 42.502 42.510 -0.015 0.000 2.165 5 c HN 0.513 nan 8.230 nan 0.000 0.483 6 Y N 1.310 121.602 120.300 -0.014 0.000 2.299 6 Y HA 0.449 5.003 4.550 0.007 0.000 0.326 6 Y C 0.001 175.714 175.900 -0.313 0.000 1.164 6 Y CA 0.151 58.158 58.100 -0.154 0.000 1.234 6 Y CB 0.622 38.931 38.460 -0.250 0.000 1.219 6 Y HN 0.710 nan 8.280 nan 0.000 0.497 7 Y N 2.383 122.494 120.300 -0.314 0.000 2.391 7 Y HA 0.469 5.023 4.550 0.006 0.000 0.341 7 Y C -0.557 174.895 175.900 -0.746 0.000 0.965 7 Y CA -1.236 56.580 58.100 -0.473 0.000 1.067 7 Y CB 1.368 39.629 38.460 -0.332 0.000 1.199 7 Y HN 0.631 nan 8.280 nan 0.000 0.450 8 T N 1.622 115.075 114.554 -1.836 0.000 2.794 8 T HA 0.283 4.636 4.350 0.006 0.000 0.280 8 T C 0.832 174.348 174.700 -1.972 0.000 0.987 8 T CA -0.378 60.560 62.100 -1.937 0.000 0.993 8 T CB 1.621 69.099 68.868 -2.317 0.000 0.939 8 T HN 0.700 nan 8.240 nan 0.000 0.449 9 S N 1.454 116.341 115.700 -1.355 0.000 2.374 9 S HA -0.110 4.363 4.470 0.006 0.000 0.227 9 S C 1.373 175.691 174.600 -0.470 0.000 1.037 9 S CA 2.031 59.823 58.200 -0.680 0.000 1.024 9 S CB -0.510 62.604 63.200 -0.144 0.000 0.861 9 S HN 1.002 nan 8.310 nan 0.000 0.456 10 W N 1.938 123.068 121.300 -0.284 0.000 2.937 10 W HA 0.171 4.835 4.660 0.006 0.000 0.245 10 W C 1.793 178.199 176.519 -0.187 0.000 1.306 10 W CA 0.541 57.832 57.345 -0.091 0.000 1.470 10 W CB -0.973 28.553 29.460 0.110 0.000 1.132 10 W HN 0.260 nan 8.180 nan 0.000 0.675 11 S N 0.973 116.243 115.700 -0.717 0.000 2.515 11 S HA -0.262 4.212 4.470 0.006 0.000 0.231 11 S C 1.773 176.136 174.600 -0.396 0.000 0.987 11 S CA 1.049 58.949 58.200 -0.500 0.000 0.936 11 S CB -0.809 61.983 63.200 -0.679 0.000 0.766 11 S HN 0.717 nan 8.310 nan 0.000 0.528 12 Q N -0.120 119.308 119.800 -0.620 0.000 2.291 12 Q HA -0.085 4.259 4.340 0.006 0.000 0.205 12 Q C 0.969 176.736 176.000 -0.390 0.000 0.970 12 Q CA 1.107 56.406 55.803 -0.841 0.000 0.876 12 Q CB -0.762 27.245 28.738 -1.219 0.000 0.935 12 Q HN 0.682 nan 8.270 nan 0.000 0.455 13 Y N 1.113 121.433 120.300 0.034 0.000 2.490 13 Y HA 0.240 4.794 4.550 0.006 0.000 0.281 13 Y C 0.314 176.316 175.900 0.169 0.000 1.174 13 Y CA -0.388 57.804 58.100 0.153 0.000 1.295 13 Y CB 0.101 38.679 38.460 0.197 0.000 1.062 13 Y HN -0.031 nan 8.280 nan 0.000 0.522 14 R N 2.593 123.250 120.500 0.263 0.000 2.401 14 R HA 0.074 4.418 4.340 0.006 0.000 0.299 14 R C 0.516 177.000 176.300 0.308 0.000 1.064 14 R CA -0.223 56.050 56.100 0.289 0.000 1.000 14 R CB 0.371 30.841 30.300 0.283 0.000 0.973 14 R HN 0.420 nan 8.270 nan 0.000 0.438 15 E N 2.236 122.624 120.200 0.312 0.000 2.409 15 E HA 0.249 4.603 4.350 0.006 0.000 0.257 15 E C 0.663 177.493 176.600 0.384 0.000 1.150 15 E CA -0.274 56.303 56.400 0.296 0.000 0.942 15 E CB 0.395 30.223 29.700 0.214 0.000 0.979 15 E HN 0.689 nan 8.360 nan 0.000 0.447 16 G N 2.130 111.116 108.800 0.310 0.000 2.574 16 G HA2 -0.365 3.598 3.960 0.006 0.000 0.282 16 G HA3 -0.365 3.598 3.960 0.006 0.000 0.282 16 G C 0.316 175.371 174.900 0.259 0.000 1.257 16 G CA 0.310 45.600 45.100 0.318 0.000 0.956 16 G HN 0.772 nan 8.290 nan 0.000 0.560 17 D N 1.106 121.613 120.400 0.179 0.000 2.309 17 D HA -0.059 4.585 4.640 0.006 0.000 0.212 17 D C 2.419 178.661 176.300 -0.097 0.000 0.968 17 D CA 1.607 55.607 54.000 0.001 0.000 0.882 17 D CB -0.766 39.986 40.800 -0.080 0.000 0.918 17 D HN 0.686 nan 8.370 nan 0.000 0.503 18 G N 0.513 109.267 108.800 -0.077 0.000 2.448 18 G HA2 -0.190 3.774 3.960 0.006 0.000 0.219 18 G HA3 -0.190 3.774 3.960 0.006 0.000 0.219 18 G C 0.920 175.968 174.900 0.247 0.000 1.127 18 G CA 0.228 45.335 45.100 0.013 0.000 0.766 18 G HN 0.241 nan 8.290 nan 0.000 0.552 19 S N -0.683 115.172 115.700 0.258 0.000 2.537 19 S HA 0.244 4.718 4.470 0.006 0.000 0.286 19 S C -0.225 174.484 174.600 0.182 0.000 1.299 19 S CA -0.360 57.963 58.200 0.205 0.000 1.067 19 S CB 0.113 63.494 63.200 0.301 0.000 0.864 19 S HN 0.376 nan 8.310 nan 0.000 0.494 20 C N 7.291 126.507 119.300 -0.140 0.000 2.397 20 C HA 0.759 5.223 4.460 0.006 0.000 0.325 20 C C -1.183 173.624 174.990 -0.305 0.000 1.201 20 C CA -0.859 57.949 59.018 -0.350 0.000 1.377 20 C CB -0.707 26.521 27.740 -0.854 0.000 2.038 20 C HN 0.837 nan 8.230 nan 0.000 0.457 21 F N 5.410 125.286 119.950 -0.125 0.000 2.507 21 F HA 0.492 5.023 4.527 0.006 0.000 0.327 21 F C -1.364 174.239 175.800 -0.328 0.000 1.068 21 F CA -2.033 55.891 58.000 -0.127 0.000 0.965 21 F CB 1.147 40.102 39.000 -0.075 0.000 1.192 21 F HN 0.362 nan 8.300 nan 0.000 0.476 22 P HA -0.225 nan 4.420 nan 0.000 0.218 22 P C 1.035 178.210 177.300 -0.208 0.000 1.150 22 P CA 1.596 64.383 63.100 -0.522 0.000 0.841 22 P CB 0.173 31.673 31.700 -0.334 0.000 0.784 23 D N -0.799 119.564 120.400 -0.062 0.000 2.203 23 D HA -0.186 4.458 4.640 0.006 0.000 0.199 23 D C 1.730 178.043 176.300 0.022 0.000 0.997 23 D CA 1.439 55.432 54.000 -0.012 0.000 0.863 23 D CB -0.506 40.303 40.800 0.016 0.000 0.928 23 D HN 0.070 nan 8.370 nan 0.000 0.458 24 A N -0.473 122.375 122.820 0.047 0.000 2.238 24 A HA 0.146 4.470 4.320 0.006 0.000 0.208 24 A C 0.862 178.584 177.584 0.230 0.000 1.177 24 A CA -0.110 52.015 52.037 0.147 0.000 0.804 24 A CB -0.298 18.816 19.000 0.190 0.000 0.823 24 A HN 0.248 nan 8.150 nan 0.000 0.482 25 I N 1.295 121.919 120.570 0.090 0.000 2.452 25 I HA 0.042 4.216 4.170 0.006 0.000 0.287 25 I C -0.152 175.967 176.117 0.003 0.000 1.079 25 I CA -0.494 60.831 61.300 0.043 0.000 1.387 25 I CB 0.634 38.562 38.000 -0.121 0.000 1.404 25 I HN 0.083 nan 8.210 nan 0.000 0.522 26 D N 9.619 130.012 120.400 -0.010 0.000 2.382 26 D HA 0.077 4.721 4.640 0.006 0.000 0.259 26 D C -1.591 174.648 176.300 -0.102 0.000 1.224 26 D CA -1.929 52.078 54.000 0.012 0.000 0.894 26 D CB 1.466 42.297 40.800 0.051 0.000 1.127 26 D HN 0.230 nan 8.370 nan 0.000 0.487 27 P HA -0.086 nan 4.420 nan 0.000 0.219 27 P C 0.527 177.491 177.300 -0.560 0.000 1.146 27 P CA 1.003 63.861 63.100 -0.403 0.000 0.808 27 P CB 0.027 31.388 31.700 -0.564 0.000 0.779 28 F N -2.729 117.187 119.950 -0.056 0.000 2.695 28 F HA 0.190 4.721 4.527 0.006 0.000 0.303 28 F C 1.796 177.562 175.800 -0.057 0.000 1.091 28 F CA -0.231 57.740 58.000 -0.048 0.000 1.300 28 F CB -0.571 38.413 39.000 -0.027 0.000 1.071 28 F HN -0.174 nan 8.300 nan 0.000 0.578 29 L N -0.289 120.941 121.223 0.011 0.000 2.007 29 L HA 0.028 4.371 4.340 0.006 0.000 0.205 29 L C 0.878 177.715 176.870 -0.056 0.000 1.073 29 L CA 1.395 56.205 54.840 -0.050 0.000 0.744 29 L CB -0.218 41.711 42.059 -0.218 0.000 0.898 29 L HN 0.053 nan 8.230 nan 0.000 0.435 30 c N -1.170 117.373 118.600 -0.096 0.000 2.349 30 c HA 0.483 5.057 4.570 0.006 0.000 0.361 30 c C 1.982 176.044 174.090 -0.046 0.000 1.189 30 c CA 0.054 56.348 56.329 -0.058 0.000 2.155 30 c CB 1.251 43.716 42.510 -0.076 0.000 2.336 30 c HN 0.627 nan 8.230 nan 0.000 0.540 31 T N -2.104 112.457 114.554 0.012 0.000 3.044 31 T HA 0.103 4.457 4.350 0.006 0.000 0.255 31 T C 0.108 174.698 174.700 -0.183 0.000 1.073 31 T CA 0.910 62.996 62.100 -0.023 0.000 1.125 31 T CB -0.182 68.762 68.868 0.126 0.000 0.908 31 T HN 0.787 nan 8.240 nan 0.000 0.480 32 H N -0.316 118.702 119.070 -0.087 0.000 2.759 32 H HA 0.724 5.283 4.556 0.006 0.000 0.354 32 H C -1.412 173.872 175.328 -0.072 0.000 1.074 32 H CA -0.806 55.202 56.048 -0.067 0.000 1.226 32 H CB 2.119 31.833 29.762 -0.080 0.000 1.648 32 H HN 0.034 nan 8.280 nan 0.000 0.529 33 V N 4.522 124.463 119.914 0.046 0.000 2.487 33 V HA 0.379 4.503 4.120 0.006 0.000 0.298 33 V C -0.139 175.974 176.094 0.032 0.000 1.028 33 V CA -0.589 61.713 62.300 0.004 0.000 0.860 33 V CB 1.562 33.372 31.823 -0.022 0.000 0.991 33 V HN 0.637 nan 8.190 nan 0.000 0.427 34 I N 4.540 125.060 120.570 -0.085 0.000 2.362 34 I HA 0.351 4.525 4.170 0.006 0.000 0.289 34 I C -0.888 175.228 176.117 -0.001 0.000 0.994 34 I CA -0.743 60.486 61.300 -0.118 0.000 1.158 34 I CB 1.451 39.130 38.000 -0.535 0.000 1.315 34 I HN 0.592 nan 8.210 nan 0.000 0.451 35 Y N 5.583 125.889 120.300 0.009 0.000 2.393 35 Y HA 0.167 4.721 4.550 0.007 0.000 0.338 35 Y C 0.496 176.368 175.900 -0.047 0.000 1.029 35 Y CA 0.215 58.360 58.100 0.075 0.000 1.239 35 Y CB 0.891 39.466 38.460 0.191 0.000 1.170 35 Y HN 0.488 nan 8.280 nan 0.000 0.515 36 S N 7.482 122.908 115.700 -0.457 0.000 2.416 36 S HA 0.387 4.861 4.470 0.006 0.000 0.287 36 S C -1.573 172.720 174.600 -0.511 0.000 1.139 36 S CA -0.281 57.520 58.200 -0.665 0.000 1.058 36 S CB -0.644 61.958 63.200 -0.997 0.000 0.967 36 S HN 0.555 nan 8.310 nan 0.000 0.495 37 F N -0.309 119.748 119.950 0.178 0.000 2.160 37 F HA -0.136 4.395 4.527 0.006 0.000 0.500 37 F C 0.338 176.311 175.800 0.288 0.000 1.264 37 F CA -0.352 57.730 58.000 0.138 0.000 1.610 37 F CB -1.907 37.047 39.000 -0.077 0.000 2.559 37 F HN 0.590 nan 8.300 nan 0.000 0.729 38 A N 1.692 124.837 122.820 0.542 0.000 2.269 38 A HA 0.817 5.141 4.320 0.006 0.000 0.319 38 A C 0.190 178.113 177.584 0.565 0.000 1.110 38 A CA -0.271 52.078 52.037 0.520 0.000 0.847 38 A CB 1.297 20.494 19.000 0.328 0.000 1.161 38 A HN 0.718 nan 8.150 nan 0.000 0.497 39 N N -0.843 118.167 118.700 0.517 0.000 2.671 39 N HA 0.668 5.412 4.740 0.006 0.000 0.303 39 N C -1.195 174.429 175.510 0.191 0.000 1.277 39 N CA -0.547 52.776 53.050 0.455 0.000 0.933 39 N CB 0.879 39.501 38.487 0.226 0.000 1.190 39 N HN 0.478 nan 8.380 nan 0.000 0.600 40 I N 0.635 121.289 120.570 0.140 0.000 2.500 40 I HA 0.287 4.461 4.170 0.006 0.000 0.286 40 I C -0.935 175.132 176.117 -0.082 0.000 1.063 40 I CA -0.465 60.816 61.300 -0.031 0.000 1.062 40 I CB 1.697 39.570 38.000 -0.212 0.000 1.223 40 I HN 0.276 nan 8.210 nan 0.000 0.435 41 S N 3.906 119.565 115.700 -0.069 0.000 2.521 41 S HA 0.397 4.871 4.470 0.006 0.000 0.295 41 S C 0.119 174.688 174.600 -0.052 0.000 1.098 41 S CA -0.733 57.420 58.200 -0.079 0.000 0.999 41 S CB 1.593 64.755 63.200 -0.063 0.000 1.034 41 S HN 0.827 nan 8.310 nan 0.000 0.483 42 N N 2.500 121.164 118.700 -0.059 0.000 2.725 42 N HA -0.195 4.549 4.740 0.006 0.000 0.249 42 N C -0.420 175.077 175.510 -0.023 0.000 1.103 42 N CA 0.445 53.474 53.050 -0.036 0.000 0.707 42 N CB -1.145 37.334 38.487 -0.014 0.000 1.043 42 N HN 0.710 nan 8.380 nan 0.000 0.553 43 N N -1.382 117.289 118.700 -0.047 0.000 2.741 43 N HA -0.179 4.564 4.740 0.006 0.000 0.251 43 N C -0.921 174.641 175.510 0.086 0.000 1.112 43 N CA 1.586 54.620 53.050 -0.027 0.000 0.750 43 N CB -0.778 37.702 38.487 -0.012 0.000 1.119 43 N HN 0.701 nan 8.380 nan 0.000 0.561 44 E N 0.083 120.328 120.200 0.076 0.000 2.288 44 E HA 0.448 4.802 4.350 0.006 0.000 0.268 44 E C 0.136 176.795 176.600 0.098 0.000 0.885 44 E CA -0.872 55.608 56.400 0.133 0.000 0.767 44 E CB 2.343 32.075 29.700 0.054 0.000 1.220 44 E HN 0.168 nan 8.360 nan 0.000 0.427 45 I N 1.617 122.253 120.570 0.109 0.000 2.813 45 I HA -0.003 4.171 4.170 0.006 0.000 0.287 45 I C -0.434 175.415 176.117 -0.448 0.000 1.196 45 I CA 0.997 62.260 61.300 -0.062 0.000 1.421 45 I CB 0.419 38.330 38.000 -0.148 0.000 1.365 45 I HN 0.574 nan 8.210 nan 0.000 0.591 46 D N 3.216 123.400 120.400 -0.360 0.000 2.639 46 D HA 0.282 4.925 4.640 0.006 0.000 0.271 46 D C -0.965 175.384 176.300 0.082 0.000 1.254 46 D CA -0.143 53.698 54.000 -0.265 0.000 0.810 46 D CB 1.528 42.300 40.800 -0.047 0.000 1.351 46 D HN 0.640 nan 8.370 nan 0.000 0.427 47 T N -1.419 113.314 114.554 0.298 0.000 2.802 47 T HA 0.087 4.441 4.350 0.006 0.000 0.305 47 T C 0.381 175.299 174.700 0.364 0.000 1.053 47 T CA -0.255 62.075 62.100 0.383 0.000 1.058 47 T CB 0.878 69.888 68.868 0.237 0.000 0.988 47 T HN 0.526 nan 8.240 nan 0.000 0.539 48 W N 0.467 121.915 121.300 0.246 0.000 3.614 48 W HA 0.245 4.908 4.660 0.006 0.000 0.229 48 W C 0.141 176.807 176.519 0.246 0.000 0.916 48 W CA 0.094 57.592 57.345 0.256 0.000 2.162 48 W CB 0.032 29.698 29.460 0.343 0.000 1.061 48 W HN 0.583 nan 8.180 nan 0.000 0.704 49 E N 1.866 122.451 120.200 0.640 0.000 2.373 49 E HA -0.034 4.320 4.350 0.006 0.000 0.263 49 E C 1.453 178.212 176.600 0.267 0.000 1.073 49 E CA 0.036 56.728 56.400 0.487 0.000 0.894 49 E CB 0.058 29.977 29.700 0.363 0.000 1.008 49 E HN 0.346 nan 8.360 nan 0.000 0.420 50 W N 3.670 125.114 121.300 0.241 0.000 2.342 50 W HA -0.167 4.497 4.660 0.006 0.000 0.297 50 W C 0.599 177.193 176.519 0.125 0.000 1.213 50 W CA 1.212 58.652 57.345 0.158 0.000 1.251 50 W CB -0.649 28.903 29.460 0.153 0.000 1.136 50 W HN 0.384 nan 8.180 nan 0.000 0.526 51 N N 0.562 118.734 118.700 -0.881 0.000 2.273 51 N HA -0.046 4.698 4.740 0.006 0.000 0.231 51 N C 0.543 175.767 175.510 -0.477 0.000 1.134 51 N CA 0.173 52.712 53.050 -0.850 0.000 0.856 51 N CB -0.721 36.832 38.487 -1.556 0.000 1.068 51 N HN -0.089 nan 8.380 nan 0.000 0.510 52 D N 1.004 121.186 120.400 -0.362 0.000 2.116 52 D HA -0.153 4.491 4.640 0.006 0.000 0.193 52 D C 2.148 177.906 176.300 -0.903 0.000 0.998 52 D CA 1.673 55.352 54.000 -0.536 0.000 0.836 52 D CB -0.046 40.449 40.800 -0.508 0.000 0.951 52 D HN 0.287 nan 8.370 nan 0.000 0.449 53 V N -0.983 118.542 119.914 -0.649 0.000 2.380 53 V HA -0.251 3.873 4.120 0.006 0.000 0.251 53 V C 2.186 178.127 176.094 -0.255 0.000 1.063 53 V CA 2.152 64.176 62.300 -0.461 0.000 1.055 53 V CB -1.379 30.360 31.823 -0.139 0.000 0.657 53 V HN 0.040 nan 8.190 nan 0.000 0.455 54 T N 0.834 115.250 114.554 -0.229 0.000 2.851 54 T HA 0.125 4.479 4.350 0.006 0.000 0.262 54 T C 1.891 176.527 174.700 -0.107 0.000 1.043 54 T CA 1.748 63.768 62.100 -0.133 0.000 1.140 54 T CB -0.307 68.484 68.868 -0.128 0.000 0.872 54 T HN 0.422 nan 8.240 nan 0.000 0.446 55 L N -0.082 121.059 121.223 -0.137 0.000 2.083 55 L HA -0.094 4.250 4.340 0.006 0.000 0.209 55 L C 2.498 179.371 176.870 0.005 0.000 1.083 55 L CA 1.266 56.102 54.840 -0.007 0.000 0.752 55 L CB -0.691 41.442 42.059 0.122 0.000 0.899 55 L HN 0.261 nan 8.230 nan 0.000 0.433 56 Y N 0.415 120.567 120.300 -0.246 0.000 2.128 56 Y HA -0.306 4.248 4.550 0.006 0.000 0.284 56 Y C 2.486 178.218 175.900 -0.281 0.000 1.154 56 Y CA 1.370 59.275 58.100 -0.325 0.000 1.149 56 Y CB -0.979 37.304 38.460 -0.295 0.000 0.976 56 Y HN 0.315 nan 8.280 nan 0.000 0.505 57 D N -0.840 119.553 120.400 -0.012 0.000 2.097 57 D HA -0.144 4.499 4.640 0.006 0.000 0.195 57 D C 1.945 178.197 176.300 -0.079 0.000 0.989 57 D CA 2.051 56.014 54.000 -0.062 0.000 0.827 57 D CB -0.053 40.722 40.800 -0.040 0.000 0.966 57 D HN 0.218 nan 8.370 nan 0.000 0.456 58 T N 0.191 114.712 114.554 -0.056 0.000 2.746 58 T HA -0.136 4.218 4.350 0.006 0.000 0.267 58 T C 1.779 176.429 174.700 -0.082 0.000 1.039 58 T CA 1.076 63.142 62.100 -0.056 0.000 1.142 58 T CB -0.371 68.483 68.868 -0.023 0.000 0.866 58 T HN 0.121 nan 8.240 nan 0.000 0.444 59 L N 1.757 122.930 121.223 -0.083 0.000 2.005 59 L HA 0.003 4.347 4.340 0.006 0.000 0.207 59 L C 1.771 178.550 176.870 -0.151 0.000 1.072 59 L CA 1.843 56.619 54.840 -0.107 0.000 0.744 59 L CB -0.852 41.192 42.059 -0.024 0.000 0.895 59 L HN 0.192 nan 8.230 nan 0.000 0.433 60 N N -1.329 117.245 118.700 -0.210 0.000 2.520 60 N HA -0.151 4.593 4.740 0.006 0.000 0.185 60 N C 1.387 176.792 175.510 -0.175 0.000 1.068 60 N CA 1.144 54.049 53.050 -0.242 0.000 0.911 60 N CB -0.129 38.150 38.487 -0.347 0.000 0.961 60 N HN 0.629 nan 8.380 nan 0.000 0.446 61 T N -1.169 113.302 114.554 -0.139 0.000 3.035 61 T HA 0.022 4.376 4.350 0.006 0.000 0.268 61 T C 1.681 176.312 174.700 -0.116 0.000 1.109 61 T CA 0.414 62.447 62.100 -0.112 0.000 1.119 61 T CB -0.314 68.501 68.868 -0.087 0.000 0.900 61 T HN 0.152 nan 8.240 nan 0.000 0.503 62 L N 0.226 121.369 121.223 -0.134 0.000 2.261 62 L HA -0.030 4.313 4.340 0.006 0.000 0.216 62 L C 2.639 179.398 176.870 -0.184 0.000 1.114 62 L CA 1.248 55.995 54.840 -0.155 0.000 0.777 62 L CB -0.536 41.421 42.059 -0.171 0.000 0.910 62 L HN 0.284 nan 8.230 nan 0.000 0.440 63 K N -0.250 120.050 120.400 -0.166 0.000 2.439 63 K HA -0.061 4.263 4.320 0.006 0.000 0.197 63 K C 1.616 178.138 176.600 -0.130 0.000 1.041 63 K CA 0.466 56.656 56.287 -0.162 0.000 0.970 63 K CB -0.077 32.334 32.500 -0.148 0.000 0.773 63 K HN 0.304 nan 8.250 nan 0.000 0.479 64 N N 0.768 119.403 118.700 -0.110 0.000 2.331 64 N HA -0.068 4.676 4.740 0.006 0.000 0.180 64 N C 1.422 176.897 175.510 -0.058 0.000 1.019 64 N CA 0.876 53.881 53.050 -0.074 0.000 0.881 64 N CB 0.161 38.611 38.487 -0.061 0.000 0.972 64 N HN 0.213 nan 8.380 nan 0.000 0.435 65 R N -0.021 120.426 120.500 -0.088 0.000 2.128 65 R HA 0.103 4.447 4.340 0.006 0.000 0.211 65 R C 0.074 176.305 176.300 -0.115 0.000 1.067 65 R CA 0.338 56.408 56.100 -0.050 0.000 1.010 65 R CB 0.075 30.343 30.300 -0.053 0.000 0.922 65 R HN 0.042 nan 8.270 nan 0.000 0.457 66 N N 0.692 119.204 118.700 -0.313 0.000 2.746 66 N HA 0.183 4.927 4.740 0.006 0.000 0.250 66 N C -2.383 173.003 175.510 -0.206 0.000 1.146 66 N CA -2.199 50.623 53.050 -0.381 0.000 0.828 66 N CB 1.604 39.570 38.487 -0.868 0.000 1.158 66 N HN -0.235 nan 8.380 nan 0.000 0.519 67 P HA -0.037 nan 4.420 nan 0.000 0.221 67 P C 0.550 177.797 177.300 -0.089 0.000 1.145 67 P CA 0.921 63.972 63.100 -0.082 0.000 0.795 67 P CB 0.364 32.039 31.700 -0.041 0.000 0.775 68 N N -1.141 117.506 118.700 -0.088 0.000 2.422 68 N HA 0.000 4.744 4.740 0.006 0.000 0.181 68 N C 0.588 176.006 175.510 -0.152 0.000 1.080 68 N CA 0.130 53.125 53.050 -0.092 0.000 0.893 68 N CB -0.220 38.237 38.487 -0.051 0.000 0.973 68 N HN 0.162 nan 8.380 nan 0.000 0.456 69 L N 2.126 123.237 121.223 -0.187 0.000 2.455 69 L HA 0.063 4.407 4.340 0.006 0.000 0.272 69 L C -0.156 176.585 176.870 -0.215 0.000 1.174 69 L CA 0.702 55.407 54.840 -0.225 0.000 0.869 69 L CB 0.351 42.264 42.059 -0.243 0.000 1.130 69 L HN -0.142 nan 8.230 nan 0.000 0.474 70 K N 3.553 123.784 120.400 -0.282 0.000 2.207 70 K HA 0.524 4.848 4.320 0.006 0.000 0.255 70 K C -0.270 176.289 176.600 -0.068 0.000 0.941 70 K CA -0.481 55.686 56.287 -0.200 0.000 0.825 70 K CB 2.013 34.325 32.500 -0.312 0.000 1.119 70 K HN 0.746 nan 8.250 nan 0.000 0.430 71 T N -0.383 114.192 114.554 0.036 0.000 2.893 71 T HA 0.765 5.119 4.350 0.006 0.000 0.291 71 T C -0.412 174.470 174.700 0.304 0.000 1.028 71 T CA -0.851 61.345 62.100 0.160 0.000 0.995 71 T CB 1.084 70.028 68.868 0.127 0.000 1.051 71 T HN 0.195 nan 8.240 nan 0.000 0.470 72 L N 1.616 123.007 121.223 0.280 0.000 2.350 72 L HA 0.746 5.090 4.340 0.006 0.000 0.260 72 L C -1.091 175.687 176.870 -0.153 0.000 1.015 72 L CA -1.033 53.886 54.840 0.131 0.000 0.821 72 L CB 2.015 44.147 42.059 0.122 0.000 1.370 72 L HN 0.699 nan 8.230 nan 0.000 0.416 73 L N 0.555 121.510 121.223 -0.447 0.000 2.313 73 L HA 0.689 5.033 4.340 0.006 0.000 0.283 73 L C -0.222 176.594 176.870 -0.090 0.000 1.013 73 L CA 0.163 54.663 54.840 -0.566 0.000 0.816 73 L CB 1.690 43.139 42.059 -1.017 0.000 1.236 73 L HN 0.569 nan 8.230 nan 0.000 0.419 74 S N 3.967 119.720 115.700 0.089 0.000 2.480 74 S HA 0.730 5.204 4.470 0.006 0.000 0.286 74 S C -0.702 174.120 174.600 0.372 0.000 1.180 74 S CA -0.629 57.736 58.200 0.274 0.000 1.075 74 S CB 0.635 64.089 63.200 0.423 0.000 0.996 74 S HN 0.477 nan 8.310 nan 0.000 0.487 75 V N 4.294 124.387 119.914 0.299 0.000 2.472 75 V HA 0.926 5.050 4.120 0.006 0.000 0.290 75 V C 1.206 177.322 176.094 0.037 0.000 1.037 75 V CA 0.200 62.614 62.300 0.190 0.000 0.908 75 V CB 0.179 32.114 31.823 0.186 0.000 0.985 75 V HN 1.274 nan 8.190 nan 0.000 0.454 76 G N 2.448 111.048 108.800 -0.332 0.000 2.659 76 G HA2 0.469 4.433 3.960 0.006 0.000 0.214 76 G HA3 0.469 4.433 3.960 0.006 0.000 0.214 76 G C 0.400 174.800 174.900 -0.833 0.000 1.191 76 G CA -0.018 44.682 45.100 -0.666 0.000 1.141 76 G HN 2.660 nan 8.290 nan 0.000 0.581 77 G N -2.471 105.669 108.800 -1.100 0.000 2.655 77 G HA2 0.059 4.023 3.960 0.006 0.000 0.680 77 G HA3 0.059 4.023 3.960 0.006 0.000 0.680 77 G C 0.763 175.157 174.900 -0.842 0.000 1.302 77 G CA 0.540 44.546 45.100 -1.822 0.000 0.872 77 G HN 1.351 nan 8.290 nan 0.000 0.540 78 W N -0.029 121.011 121.300 -0.434 0.000 2.379 78 W HA -0.085 4.580 4.660 0.008 0.000 0.307 78 W C 2.295 178.740 176.519 -0.124 0.000 1.200 78 W CA 1.607 58.816 57.345 -0.227 0.000 1.297 78 W CB -0.569 28.787 29.460 -0.174 0.000 1.140 78 W HN 0.574 nan 8.180 nan 0.000 0.507 79 N N -0.293 118.478 118.700 0.118 0.000 2.571 79 N HA -0.087 4.657 4.740 0.006 0.000 0.189 79 N C -0.127 175.520 175.510 0.228 0.000 1.154 79 N CA 0.429 53.571 53.050 0.153 0.000 0.907 79 N CB -0.495 38.100 38.487 0.180 0.000 0.977 79 N HN -0.144 nan 8.380 nan 0.000 0.449 80 F N 1.060 121.021 119.950 0.019 0.000 2.404 80 F HA 0.432 4.963 4.527 0.006 0.000 0.358 80 F C 0.990 176.768 175.800 -0.036 0.000 1.120 80 F CA -1.373 56.640 58.000 0.022 0.000 1.144 80 F CB 0.444 39.407 39.000 -0.062 0.000 1.133 80 F HN -0.097 nan 8.300 nan 0.000 0.495 81 G N 4.154 112.838 108.800 -0.194 0.000 2.298 81 G HA2 0.150 4.114 3.960 0.006 0.000 0.263 81 G HA3 0.150 4.114 3.960 0.006 0.000 0.263 81 G C 0.892 175.846 174.900 0.090 0.000 1.229 81 G CA 0.229 45.285 45.100 -0.074 0.000 0.976 81 G HN 0.941 nan 8.290 nan 0.000 0.459 82 S N 2.174 117.986 115.700 0.186 0.000 2.400 82 S HA -0.185 4.289 4.470 0.006 0.000 0.232 82 S C 1.778 176.502 174.600 0.206 0.000 1.025 82 S CA 1.708 60.085 58.200 0.294 0.000 0.993 82 S CB -0.138 63.282 63.200 0.367 0.000 0.808 82 S HN 0.598 nan 8.310 nan 0.000 0.478 83 E N 1.773 122.032 120.200 0.098 0.000 2.110 83 E HA -0.043 4.311 4.350 0.006 0.000 0.193 83 E C 2.258 178.835 176.600 -0.037 0.000 0.988 83 E CA 1.120 57.542 56.400 0.036 0.000 0.804 83 E CB -0.334 29.360 29.700 -0.010 0.000 0.745 83 E HN 0.605 nan 8.360 nan 0.000 0.458 84 R N -0.569 119.872 120.500 -0.098 0.000 2.075 84 R HA -0.060 4.284 4.340 0.006 0.000 0.232 84 R C 2.022 178.226 176.300 -0.160 0.000 1.126 84 R CA 1.093 57.074 56.100 -0.198 0.000 0.963 84 R CB -0.386 29.634 30.300 -0.467 0.000 0.858 84 R HN 0.148 nan 8.270 nan 0.000 0.435 85 F N 0.970 120.782 119.950 -0.231 0.000 2.146 85 F HA -0.181 4.350 4.527 0.006 0.000 0.298 85 F C 2.748 178.044 175.800 -0.840 0.000 1.096 85 F CA 1.393 58.947 58.000 -0.743 0.000 1.275 85 F CB -0.590 37.462 39.000 -1.580 0.000 1.008 85 F HN -0.059 nan 8.300 nan 0.000 0.480 86 S N -0.172 115.383 115.700 -0.242 0.000 2.359 86 S HA -0.227 4.247 4.470 0.006 0.000 0.224 86 S C 2.143 176.706 174.600 -0.061 0.000 1.035 86 S CA 1.606 59.826 58.200 0.033 0.000 1.018 86 S CB -0.252 63.065 63.200 0.195 0.000 0.876 86 S HN 0.382 nan 8.310 nan 0.000 0.448 87 K N 0.360 120.699 120.400 -0.101 0.000 2.147 87 K HA -0.012 4.312 4.320 0.006 0.000 0.205 87 K C 1.992 178.508 176.600 -0.141 0.000 1.049 87 K CA 1.192 57.408 56.287 -0.118 0.000 0.936 87 K CB -0.204 32.226 32.500 -0.117 0.000 0.722 87 K HN 0.378 nan 8.250 nan 0.000 0.446 88 I N 1.062 121.525 120.570 -0.179 0.000 2.193 88 I HA -0.169 4.005 4.170 0.006 0.000 0.240 88 I C 2.485 178.538 176.117 -0.107 0.000 1.084 88 I CA 1.239 62.432 61.300 -0.178 0.000 1.365 88 I CB -1.380 36.428 38.000 -0.320 0.000 1.064 88 I HN 0.063 nan 8.210 nan 0.000 0.410 89 A N 0.277 123.043 122.820 -0.091 0.000 1.969 89 A HA -0.120 4.204 4.320 0.006 0.000 0.218 89 A C 2.523 180.057 177.584 -0.083 0.000 1.169 89 A CA 1.693 53.738 52.037 0.012 0.000 0.635 89 A CB -0.653 18.439 19.000 0.154 0.000 0.810 89 A HN 0.406 nan 8.150 nan 0.000 0.445 90 S N -0.173 115.378 115.700 -0.248 0.000 2.419 90 S HA -0.037 4.437 4.470 0.006 0.000 0.233 90 S C 0.719 175.132 174.600 -0.311 0.000 1.016 90 S CA 0.926 58.775 58.200 -0.585 0.000 0.974 90 S CB -0.087 62.828 63.200 -0.475 0.000 0.786 90 S HN 0.577 nan 8.310 nan 0.000 0.492 91 K N 1.713 122.018 120.400 -0.159 0.000 2.293 91 K HA 0.228 4.552 4.320 0.006 0.000 0.267 91 K C 1.203 177.778 176.600 -0.041 0.000 1.010 91 K CA -0.071 56.163 56.287 -0.088 0.000 0.875 91 K CB 1.375 33.831 32.500 -0.074 0.000 1.106 91 K HN 0.189 nan 8.250 nan 0.000 0.450 92 T N -0.282 114.260 114.554 -0.021 0.000 2.685 92 T HA -0.344 4.010 4.350 0.006 0.000 0.268 92 T C 1.786 176.489 174.700 0.005 0.000 1.034 92 T CA 1.786 63.888 62.100 0.002 0.000 1.149 92 T CB -0.269 68.604 68.868 0.007 0.000 0.860 92 T HN 0.722 nan 8.240 nan 0.000 0.449 93 Q N 1.254 121.052 119.800 -0.004 0.000 2.030 93 Q HA -0.109 4.235 4.340 0.006 0.000 0.204 93 Q C 2.492 178.495 176.000 0.006 0.000 0.986 93 Q CA 2.003 57.806 55.803 -0.001 0.000 0.843 93 Q CB -0.733 28.000 28.738 -0.009 0.000 0.904 93 Q HN 0.561 nan 8.270 nan 0.000 0.420 94 S N 0.888 116.584 115.700 -0.006 0.000 2.371 94 S HA -0.096 4.378 4.470 0.006 0.000 0.224 94 S C 1.898 176.523 174.600 0.043 0.000 1.029 94 S CA 1.093 59.291 58.200 -0.003 0.000 0.978 94 S CB -0.279 62.894 63.200 -0.044 0.000 0.833 94 S HN 0.393 nan 8.310 nan 0.000 0.466 95 R N 1.514 122.040 120.500 0.044 0.000 2.073 95 R HA -0.028 4.316 4.340 0.006 0.000 0.234 95 R C 2.542 178.912 176.300 0.116 0.000 1.134 95 R CA 1.246 57.408 56.100 0.103 0.000 0.952 95 R CB -0.183 30.160 30.300 0.072 0.000 0.850 95 R HN 0.232 nan 8.270 nan 0.000 0.433 96 R N -0.294 120.243 120.500 0.061 0.000 2.115 96 R HA -0.083 4.261 4.340 0.006 0.000 0.230 96 R C 1.555 177.881 176.300 0.044 0.000 1.111 96 R CA 1.874 57.997 56.100 0.039 0.000 0.976 96 R CB -0.218 30.095 30.300 0.022 0.000 0.870 96 R HN 0.244 nan 8.270 nan 0.000 0.445 97 T N 0.955 115.546 114.554 0.062 0.000 2.777 97 T HA -0.132 4.222 4.350 0.006 0.000 0.266 97 T C 1.282 176.043 174.700 0.101 0.000 1.040 97 T CA 1.333 63.471 62.100 0.065 0.000 1.141 97 T CB -0.353 68.549 68.868 0.057 0.000 0.868 97 T HN 0.242 nan 8.240 nan 0.000 0.444 98 F N 1.947 121.884 119.950 -0.022 0.000 2.075 98 F HA -0.015 4.516 4.527 0.006 0.000 0.297 98 F C 1.977 177.777 175.800 0.001 0.000 1.113 98 F CA 0.754 58.737 58.000 -0.028 0.000 1.218 98 F CB -0.767 38.204 39.000 -0.048 0.000 0.984 98 F HN 0.080 nan 8.300 nan 0.000 0.472 99 I N 0.338 120.778 120.570 -0.218 0.000 2.151 99 I HA -0.345 3.829 4.170 0.006 0.000 0.243 99 I C 2.553 178.571 176.117 -0.166 0.000 1.080 99 I CA 1.439 62.564 61.300 -0.292 0.000 1.339 99 I CB -0.580 37.344 38.000 -0.126 0.000 1.039 99 I HN 0.074 nan 8.210 nan 0.000 0.409 100 K N 0.753 121.112 120.400 -0.068 0.000 2.152 100 K HA -0.169 4.155 4.320 0.006 0.000 0.206 100 K C 2.229 178.827 176.600 -0.004 0.000 1.048 100 K CA 1.930 58.208 56.287 -0.014 0.000 0.933 100 K CB -0.277 32.228 32.500 0.008 0.000 0.721 100 K HN 0.459 nan 8.250 nan 0.000 0.447 101 S N -0.453 115.228 115.700 -0.032 0.000 2.527 101 S HA -0.014 4.460 4.470 0.006 0.000 0.222 101 S C 2.041 176.655 174.600 0.023 0.000 0.985 101 S CA 0.406 58.612 58.200 0.009 0.000 0.921 101 S CB -0.082 63.129 63.200 0.018 0.000 0.772 101 S HN -0.044 nan 8.310 nan 0.000 0.529 102 V N 3.040 122.919 119.914 -0.058 0.000 2.244 102 V HA -0.011 4.113 4.120 0.006 0.000 0.244 102 V C -0.313 175.864 176.094 0.139 0.000 1.042 102 V CA 1.631 63.947 62.300 0.026 0.000 1.006 102 V CB -1.705 30.096 31.823 -0.037 0.000 0.641 102 V HN 0.349 nan 8.190 nan 0.000 0.446 103 P HA -0.128 nan 4.420 nan 0.000 0.215 103 P C -1.365 175.967 177.300 0.054 0.000 1.163 103 P CA 2.154 65.275 63.100 0.036 0.000 0.894 103 P CB -1.285 30.441 31.700 0.044 0.000 0.791 104 P HA -0.184 nan 4.420 nan 0.000 0.215 104 P C 1.504 178.871 177.300 0.112 0.000 1.153 104 P CA 1.149 64.294 63.100 0.076 0.000 0.853 104 P CB -0.490 31.264 31.700 0.089 0.000 0.788 105 F N -0.324 119.661 119.950 0.058 0.000 2.113 105 F HA -0.157 4.374 4.527 0.006 0.000 0.297 105 F C 1.908 177.817 175.800 0.181 0.000 1.103 105 F CA 1.300 59.386 58.000 0.143 0.000 1.248 105 F CB -0.867 38.239 39.000 0.177 0.000 0.999 105 F HN -0.253 nan 8.300 nan 0.000 0.475 106 L N 0.231 121.611 121.223 0.261 0.000 2.046 106 L HA -0.185 4.158 4.340 0.006 0.000 0.208 106 L C 2.496 179.397 176.870 0.052 0.000 1.077 106 L CA 1.599 56.552 54.840 0.188 0.000 0.747 106 L CB -1.197 40.921 42.059 0.099 0.000 0.896 106 L HN 0.008 nan 8.230 nan 0.000 0.432 107 R N -1.084 119.405 120.500 -0.018 0.000 2.081 107 R HA -0.101 4.243 4.340 0.006 0.000 0.235 107 R C 2.258 178.473 176.300 -0.143 0.000 1.131 107 R CA 1.761 57.816 56.100 -0.075 0.000 0.960 107 R CB -0.893 29.369 30.300 -0.063 0.000 0.856 107 R HN 0.312 nan 8.270 nan 0.000 0.436 108 T N -0.076 114.348 114.554 -0.216 0.000 2.720 108 T HA -0.115 4.239 4.350 0.006 0.000 0.268 108 T C 1.035 175.422 174.700 -0.522 0.000 1.037 108 T CA 1.406 63.269 62.100 -0.396 0.000 1.144 108 T CB -0.237 68.289 68.868 -0.571 0.000 0.864 108 T HN 0.362 nan 8.240 nan 0.000 0.444 109 H N -0.267 118.670 119.070 -0.223 0.000 2.539 109 H HA 0.350 4.910 4.556 0.006 0.000 0.269 109 H C 1.845 176.935 175.328 -0.396 0.000 0.980 109 H CA 0.529 56.430 56.048 -0.245 0.000 1.152 109 H CB 0.147 29.790 29.762 -0.198 0.000 1.407 109 H HN 0.536 nan 8.280 nan 0.000 0.564 110 G N 0.894 109.547 108.800 -0.245 0.000 2.132 110 G HA2 -0.262 3.702 3.960 0.006 0.000 0.234 110 G HA3 -0.262 3.702 3.960 0.006 0.000 0.234 110 G C -0.187 174.492 174.900 -0.369 0.000 0.989 110 G CA -0.272 44.647 45.100 -0.301 0.000 0.676 110 G HN 0.169 nan 8.290 nan 0.000 0.522 111 F N 0.849 120.724 119.950 -0.125 0.000 2.382 111 F HA 0.421 4.952 4.527 0.006 0.000 0.331 111 F C 1.351 177.092 175.800 -0.098 0.000 1.121 111 F CA -0.409 57.522 58.000 -0.114 0.000 1.183 111 F CB 0.820 39.747 39.000 -0.121 0.000 1.207 111 F HN -0.012 nan 8.300 nan 0.000 0.555 112 D N 0.946 121.430 120.400 0.140 0.000 2.349 112 D HA 0.256 4.900 4.640 0.006 0.000 0.214 112 D C 0.743 177.064 176.300 0.035 0.000 1.063 112 D CA 0.448 54.476 54.000 0.046 0.000 0.847 112 D CB 0.697 41.519 40.800 0.037 0.000 0.933 112 D HN 0.655 nan 8.370 nan 0.000 0.513 113 G N 0.450 109.291 108.800 0.068 0.000 2.349 113 G HA2 0.386 4.350 3.960 0.006 0.000 0.294 113 G HA3 0.386 4.350 3.960 0.006 0.000 0.294 113 G C -2.329 172.603 174.900 0.054 0.000 1.380 113 G CA -0.789 44.326 45.100 0.025 0.000 0.811 113 G HN 0.045 nan 8.290 nan 0.000 0.519 114 L N 0.341 121.645 121.223 0.134 0.000 2.365 114 L HA 0.811 5.155 4.340 0.006 0.000 0.273 114 L C -1.259 175.678 176.870 0.111 0.000 1.000 114 L CA -0.616 54.313 54.840 0.147 0.000 0.819 114 L CB 2.177 44.412 42.059 0.292 0.000 1.284 114 L HN 0.616 nan 8.230 nan 0.000 0.418 115 D N 3.742 124.200 120.400 0.098 0.000 2.308 115 D HA 0.399 5.042 4.640 0.006 0.000 0.242 115 D C -1.190 175.208 176.300 0.163 0.000 1.059 115 D CA -0.131 53.927 54.000 0.098 0.000 0.830 115 D CB 1.096 41.981 40.800 0.142 0.000 1.161 115 D HN 0.513 nan 8.370 nan 0.000 0.494 116 L N 3.210 124.509 121.223 0.127 0.000 2.260 116 L HA 0.567 4.910 4.340 0.006 0.000 0.289 116 L C 0.255 177.191 176.870 0.110 0.000 1.057 116 L CA -0.717 54.205 54.840 0.137 0.000 0.811 116 L CB 1.395 43.507 42.059 0.089 0.000 1.184 116 L HN 0.568 nan 8.230 nan 0.000 0.429 117 A N 4.253 127.138 122.820 0.108 0.000 3.219 117 A HA 0.141 4.465 4.320 0.006 0.000 0.314 117 A C -0.674 176.845 177.584 -0.109 0.000 1.081 117 A CA -0.464 51.579 52.037 0.011 0.000 0.995 117 A CB -0.117 18.933 19.000 0.082 0.000 1.067 117 A HN 0.731 nan 8.150 nan 0.000 0.533 118 W N 2.851 123.893 121.300 -0.431 0.000 2.585 118 W HA 0.355 5.019 4.660 0.006 0.000 0.337 118 W C -0.967 175.328 176.519 -0.373 0.000 1.226 118 W CA -0.964 55.993 57.345 -0.646 0.000 1.463 118 W CB 0.025 28.879 29.460 -1.009 0.000 1.458 118 W HN 0.345 nan 8.180 nan 0.000 0.458 119 L N 9.384 130.570 121.223 -0.062 0.000 2.401 119 L HA 0.089 4.432 4.340 0.006 0.000 0.283 119 L C -0.395 176.199 176.870 -0.460 0.000 1.151 119 L CA -0.194 54.316 54.840 -0.550 0.000 0.942 119 L CB -0.888 40.574 42.059 -0.995 0.000 1.283 119 L HN 0.448 nan 8.230 nan 0.000 0.442 120 Y N 1.138 121.427 120.300 -0.018 0.000 2.905 120 Y HA -0.154 4.400 4.550 0.006 0.000 0.056 120 Y C -2.386 173.349 175.900 -0.276 0.000 2.177 120 Y CA -1.282 56.761 58.100 -0.094 0.000 1.104 120 Y CB -1.294 37.168 38.460 0.003 0.000 1.790 120 Y HN 0.474 nan 8.280 nan 0.000 0.302 121 P HA 0.283 nan 4.420 nan 0.000 0.278 121 P C 0.642 177.719 177.300 -0.372 0.000 1.238 121 P CA 0.184 62.799 63.100 -0.808 0.000 0.794 121 P CB 1.041 31.820 31.700 -1.535 0.000 0.955 122 G N 1.385 110.048 108.800 -0.228 0.000 2.535 122 G HA2 0.095 4.059 3.960 0.006 0.000 0.282 122 G HA3 0.095 4.059 3.960 0.006 0.000 0.282 122 G C 0.646 175.443 174.900 -0.172 0.000 1.350 122 G CA -0.613 44.389 45.100 -0.163 0.000 1.039 122 G HN 0.689 nan 8.290 nan 0.000 0.509 123 W N -0.748 120.495 121.300 -0.095 0.000 2.467 123 W HA 0.021 4.685 4.660 0.006 0.000 0.275 123 W C 1.573 178.038 176.519 -0.089 0.000 1.239 123 W CA 0.187 57.473 57.345 -0.099 0.000 1.266 123 W CB -0.400 29.020 29.460 -0.066 0.000 1.112 123 W HN 0.423 nan 8.180 nan 0.000 0.576 124 R N 0.733 120.824 120.500 -0.681 0.000 2.236 124 R HA -0.061 4.283 4.340 0.006 0.000 0.208 124 R C 1.368 177.538 176.300 -0.217 0.000 1.036 124 R CA 1.293 57.066 56.100 -0.544 0.000 1.001 124 R CB -0.161 29.700 30.300 -0.732 0.000 0.896 124 R HN 0.132 nan 8.270 nan 0.000 0.464 125 D N 0.402 120.685 120.400 -0.194 0.000 2.327 125 D HA -0.070 4.573 4.640 0.006 0.000 0.205 125 D C 1.490 177.639 176.300 -0.252 0.000 0.989 125 D CA 0.365 54.305 54.000 -0.099 0.000 0.873 125 D CB 0.120 40.826 40.800 -0.156 0.000 0.955 125 D HN 0.122 nan 8.370 nan 0.000 0.515 126 K N 1.601 121.828 120.400 -0.289 0.000 2.077 126 K HA -0.244 4.080 4.320 0.006 0.000 0.213 126 K C 2.135 178.596 176.600 -0.231 0.000 1.051 126 K CA 1.278 57.393 56.287 -0.288 0.000 0.929 126 K CB 0.085 32.482 32.500 -0.173 0.000 0.715 126 K HN -0.049 nan 8.250 nan 0.000 0.451 127 R N -0.281 120.067 120.500 -0.253 0.000 2.081 127 R HA -0.150 4.193 4.340 0.006 0.000 0.235 127 R C 2.095 178.263 176.300 -0.219 0.000 1.131 127 R CA 1.741 57.684 56.100 -0.262 0.000 0.960 127 R CB -0.317 29.764 30.300 -0.364 0.000 0.856 127 R HN 0.482 nan 8.270 nan 0.000 0.436 128 H N 0.468 119.531 119.070 -0.010 0.000 2.457 128 H HA -0.095 4.465 4.556 0.006 0.000 0.294 128 H C 2.031 177.411 175.328 0.087 0.000 1.064 128 H CA 0.780 56.862 56.048 0.056 0.000 1.330 128 H CB -0.107 29.726 29.762 0.119 0.000 1.395 128 H HN 0.225 nan 8.280 nan 0.000 0.541 129 L N 0.571 121.831 121.223 0.061 0.000 2.027 129 L HA -0.144 4.200 4.340 0.006 0.000 0.206 129 L C 1.941 178.822 176.870 0.018 0.000 1.074 129 L CA 1.418 56.260 54.840 0.004 0.000 0.745 129 L CB -0.463 41.387 42.059 -0.348 0.000 0.898 129 L HN 0.187 nan 8.230 nan 0.000 0.433 130 T N -0.535 114.006 114.554 -0.022 0.000 2.684 130 T HA -0.191 4.163 4.350 0.006 0.000 0.267 130 T C 1.752 176.456 174.700 0.006 0.000 1.036 130 T CA 2.065 64.167 62.100 0.003 0.000 1.148 130 T CB -0.344 68.520 68.868 -0.007 0.000 0.863 130 T HN 0.413 nan 8.240 nan 0.000 0.436 131 T N 2.310 116.879 114.554 0.025 0.000 2.746 131 T HA -0.048 4.306 4.350 0.006 0.000 0.267 131 T C 1.890 176.600 174.700 0.017 0.000 1.039 131 T CA 0.918 63.033 62.100 0.025 0.000 1.142 131 T CB -0.488 68.430 68.868 0.083 0.000 0.866 131 T HN 0.128 nan 8.240 nan 0.000 0.444 132 L N 1.467 122.736 121.223 0.075 0.000 2.012 132 L HA -0.063 4.281 4.340 0.006 0.000 0.210 132 L C 2.438 179.308 176.870 -0.001 0.000 1.073 132 L CA 1.635 56.526 54.840 0.086 0.000 0.748 132 L CB -0.903 41.269 42.059 0.189 0.000 0.891 132 L HN 0.088 nan 8.230 nan 0.000 0.431 133 V N -0.190 119.716 119.914 -0.012 0.000 2.295 133 V HA -0.309 3.815 4.120 0.006 0.000 0.246 133 V C 2.618 178.593 176.094 -0.198 0.000 1.049 133 V CA 2.148 64.408 62.300 -0.066 0.000 1.024 133 V CB -0.717 31.110 31.823 0.007 0.000 0.648 133 V HN 0.463 nan 8.190 nan 0.000 0.447 134 K N -0.118 120.108 120.400 -0.289 0.000 2.009 134 K HA -0.219 4.104 4.320 0.006 0.000 0.210 134 K C 2.195 178.597 176.600 -0.330 0.000 1.049 134 K CA 1.937 57.890 56.287 -0.556 0.000 0.929 134 K CB -0.250 31.976 32.500 -0.457 0.000 0.714 134 K HN 0.536 nan 8.250 nan 0.000 0.440 135 E N 0.293 120.374 120.200 -0.198 0.000 2.150 135 E HA -0.196 4.158 4.350 0.006 0.000 0.193 135 E C 1.950 178.436 176.600 -0.190 0.000 0.985 135 E CA 1.012 57.325 56.400 -0.144 0.000 0.814 135 E CB -0.027 29.627 29.700 -0.076 0.000 0.752 135 E HN 0.171 nan 8.360 nan 0.000 0.466 136 M N 1.152 120.601 119.600 -0.252 0.000 2.132 136 M HA -0.143 4.340 4.480 0.006 0.000 0.263 136 M C 1.992 177.900 176.300 -0.654 0.000 1.065 136 M CA 1.605 56.638 55.300 -0.446 0.000 1.122 136 M CB 0.054 32.386 32.600 -0.448 0.000 1.365 136 M HN -0.227 nan 8.290 nan 0.000 0.411 137 K N 0.291 120.423 120.400 -0.447 0.000 2.057 137 K HA 0.078 4.401 4.320 0.006 0.000 0.206 137 K C 1.821 178.346 176.600 -0.125 0.000 1.050 137 K CA 1.792 57.906 56.287 -0.288 0.000 0.935 137 K CB -0.826 31.601 32.500 -0.122 0.000 0.715 137 K HN 0.384 nan 8.250 nan 0.000 0.439 138 A N 0.410 123.152 122.820 -0.130 0.000 1.978 138 A HA -0.177 4.146 4.320 0.006 0.000 0.220 138 A C 2.097 179.676 177.584 -0.009 0.000 1.170 138 A CA 2.035 54.041 52.037 -0.051 0.000 0.636 138 A CB -0.592 18.368 19.000 -0.067 0.000 0.810 138 A HN 0.495 nan 8.150 nan 0.000 0.448 139 E N -0.844 119.333 120.200 -0.039 0.000 2.107 139 E HA -0.084 4.270 4.350 0.006 0.000 0.191 139 E C 1.516 178.245 176.600 0.215 0.000 0.982 139 E CA 0.976 57.403 56.400 0.046 0.000 0.809 139 E CB -0.369 29.332 29.700 0.001 0.000 0.756 139 E HN 0.477 nan 8.360 nan 0.000 0.459 140 F N 0.013 119.955 119.950 -0.013 0.000 2.186 140 F HA -0.078 4.452 4.527 0.006 0.000 0.299 140 F C 2.292 178.096 175.800 0.007 0.000 1.090 140 F CA 0.593 58.592 58.000 -0.002 0.000 1.307 140 F CB -0.984 38.019 39.000 0.003 0.000 1.019 140 F HN -0.021 nan 8.300 nan 0.000 0.489 141 V N -0.127 119.911 119.914 0.205 0.000 2.343 141 V HA -0.266 3.857 4.120 0.006 0.000 0.247 141 V C 2.584 178.729 176.094 0.085 0.000 1.051 141 V CA 1.910 64.282 62.300 0.119 0.000 1.036 141 V CB -0.597 31.277 31.823 0.085 0.000 0.654 141 V HN 0.161 nan 8.190 nan 0.000 0.451 142 R N -0.169 120.379 120.500 0.081 0.000 2.092 142 R HA -0.151 4.192 4.340 0.006 0.000 0.231 142 R C 2.436 178.769 176.300 0.054 0.000 1.119 142 R CA 1.426 57.560 56.100 0.057 0.000 0.970 142 R CB -0.255 30.074 30.300 0.048 0.000 0.864 142 R HN 0.483 nan 8.270 nan 0.000 0.440 143 E N 0.155 120.399 120.200 0.073 0.000 2.204 143 E HA -0.137 4.217 4.350 0.006 0.000 0.194 143 E C 1.357 177.971 176.600 0.023 0.000 0.989 143 E CA 1.151 57.579 56.400 0.047 0.000 0.824 143 E CB 0.059 29.791 29.700 0.053 0.000 0.756 143 E HN 0.437 nan 8.360 nan 0.000 0.477 144 A N 0.552 123.391 122.820 0.031 0.000 2.168 144 A HA -0.109 4.215 4.320 0.006 0.000 0.215 144 A C 1.908 179.501 177.584 0.015 0.000 1.152 144 A CA 0.579 52.626 52.037 0.016 0.000 0.716 144 A CB -0.272 18.744 19.000 0.027 0.000 0.794 144 A HN 0.254 nan 8.150 nan 0.000 0.465 145 Q N -0.644 119.168 119.800 0.020 0.000 2.364 145 Q HA -0.006 4.337 4.340 0.006 0.000 0.207 145 Q C 1.949 177.955 176.000 0.009 0.000 0.970 145 Q CA 0.863 56.675 55.803 0.016 0.000 0.888 145 Q CB -0.267 28.482 28.738 0.019 0.000 0.951 145 Q HN 0.685 nan 8.270 nan 0.000 0.469 146 A N -0.073 122.750 122.820 0.006 0.000 2.239 146 A HA 0.218 4.542 4.320 0.006 0.000 0.209 146 A C 1.497 179.078 177.584 -0.004 0.000 1.171 146 A CA 0.882 52.919 52.037 0.000 0.000 0.768 146 A CB -0.334 18.665 19.000 -0.002 0.000 0.790 146 A HN 0.458 nan 8.150 nan 0.000 0.478 147 G N -2.009 106.789 108.800 -0.003 0.000 2.176 147 G HA2 -0.190 3.774 3.960 0.006 0.000 0.232 147 G HA3 -0.190 3.774 3.960 0.006 0.000 0.232 147 G C 0.455 175.348 174.900 -0.012 0.000 0.986 147 G CA 0.557 45.653 45.100 -0.006 0.000 0.643 147 G HN 0.984 nan 8.290 nan 0.000 0.522 148 T N -0.161 114.384 114.554 -0.016 0.000 2.944 148 T HA 0.539 4.893 4.350 0.006 0.000 0.284 148 T C 0.319 175.005 174.700 -0.023 0.000 1.010 148 T CA 0.256 62.341 62.100 -0.025 0.000 1.025 148 T CB 1.397 70.243 68.868 -0.036 0.000 1.079 148 T HN 0.420 nan 8.240 nan 0.000 0.516 149 E N 2.258 122.441 120.200 -0.028 0.000 2.493 149 E HA 0.026 4.380 4.350 0.006 0.000 0.255 149 E C 0.148 176.730 176.600 -0.031 0.000 0.999 149 E CA 0.188 56.575 56.400 -0.022 0.000 0.934 149 E CB 0.300 29.986 29.700 -0.024 0.000 0.940 149 E HN 0.549 nan 8.360 nan 0.000 0.473 150 Q N 4.289 124.083 119.800 -0.011 0.000 2.283 150 Q HA -0.011 4.333 4.340 0.006 0.000 0.301 150 Q C -0.518 175.453 176.000 -0.048 0.000 1.063 150 Q CA -0.126 55.670 55.803 -0.011 0.000 0.952 150 Q CB 0.469 29.232 28.738 0.042 0.000 1.166 150 Q HN 0.618 nan 8.270 nan 0.000 0.381 151 L N 4.493 125.610 121.223 -0.178 0.000 2.456 151 L HA 0.078 4.421 4.340 0.006 0.000 0.272 151 L C 0.115 176.938 176.870 -0.079 0.000 1.189 151 L CA -0.100 54.542 54.840 -0.330 0.000 0.846 151 L CB 0.182 41.613 42.059 -1.047 0.000 1.111 151 L HN 0.596 nan 8.230 nan 0.000 0.475 152 L N 3.537 124.770 121.223 0.016 0.000 2.399 152 L HA 0.397 4.741 4.340 0.006 0.000 0.266 152 L C -0.427 176.581 176.870 0.231 0.000 1.114 152 L CA -0.483 54.448 54.840 0.152 0.000 0.804 152 L CB 1.298 43.472 42.059 0.192 0.000 1.146 152 L HN 0.380 nan 8.230 nan 0.000 0.451 153 L N 2.443 123.771 121.223 0.174 0.000 2.406 153 L HA 0.546 4.890 4.340 0.006 0.000 0.272 153 L C -0.277 176.498 176.870 -0.159 0.000 0.980 153 L CA 0.153 55.062 54.840 0.116 0.000 0.831 153 L CB 1.702 43.827 42.059 0.111 0.000 1.253 153 L HN 0.727 nan 8.230 nan 0.000 0.406 154 S N 3.460 118.991 115.700 -0.283 0.000 2.709 154 S HA 1.052 5.526 4.470 0.006 0.000 0.302 154 S C -0.725 173.749 174.600 -0.210 0.000 1.127 154 S CA -0.247 57.622 58.200 -0.552 0.000 0.905 154 S CB 1.950 64.351 63.200 -1.333 0.000 1.151 154 S HN 1.251 nan 8.310 nan 0.000 0.510 155 A N -0.046 122.688 122.820 -0.144 0.000 2.574 155 A HA 0.864 5.188 4.320 0.006 0.000 0.297 155 A C -0.603 177.019 177.584 0.064 0.000 1.062 155 A CA -0.492 51.547 52.037 0.004 0.000 0.686 155 A CB 1.137 20.149 19.000 0.020 0.000 1.285 155 A HN 1.781 nan 8.150 nan 0.000 0.403 156 A N 1.084 123.967 122.820 0.104 0.000 2.274 156 A HA 0.663 4.987 4.320 0.006 0.000 0.309 156 A C -0.580 177.005 177.584 0.002 0.000 1.226 156 A CA -0.355 51.743 52.037 0.102 0.000 0.853 156 A CB 0.379 19.447 19.000 0.113 0.000 1.146 156 A HN 1.378 nan 8.150 nan 0.000 0.518 157 V N 5.482 125.353 119.914 -0.072 0.000 2.588 157 V HA 0.437 4.560 4.120 0.006 0.000 0.304 157 V C -2.188 173.764 176.094 -0.237 0.000 1.042 157 V CA -1.632 60.507 62.300 -0.268 0.000 0.877 157 V CB 2.023 33.613 31.823 -0.389 0.000 0.996 157 V HN 0.882 nan 8.190 nan 0.000 0.425 158 P HA 0.111 nan 4.420 nan 0.000 0.270 158 P C 0.079 177.252 177.300 -0.212 0.000 1.223 158 P CA -0.042 62.942 63.100 -0.192 0.000 0.785 158 P CB 1.267 32.834 31.700 -0.222 0.000 0.923 159 A N 2.026 124.726 122.820 -0.200 0.000 2.348 159 A HA 0.322 4.646 4.320 0.006 0.000 0.224 159 A C 1.252 178.888 177.584 0.087 0.000 1.227 159 A CA 0.230 52.236 52.037 -0.052 0.000 0.885 159 A CB -0.634 18.337 19.000 -0.048 0.000 0.933 159 A HN 0.631 nan 8.150 nan 0.000 0.506 160 G N -0.068 108.717 108.800 -0.026 0.000 2.364 160 G HA2 0.310 4.274 3.960 0.006 0.000 0.267 160 G HA3 0.310 4.274 3.960 0.006 0.000 0.267 160 G C 0.845 175.766 174.900 0.036 0.000 1.233 160 G CA -0.360 44.775 45.100 0.058 0.000 0.885 160 G HN 0.096 nan 8.290 nan 0.000 0.490 161 K N 2.377 122.800 120.400 0.039 0.000 2.052 161 K HA -0.185 4.139 4.320 0.006 0.000 0.215 161 K C 2.349 178.910 176.600 -0.066 0.000 1.053 161 K CA 1.454 57.674 56.287 -0.110 0.000 0.934 161 K CB -0.292 31.987 32.500 -0.368 0.000 0.717 161 K HN 0.682 nan 8.250 nan 0.000 0.450 162 I N 0.494 121.026 120.570 -0.063 0.000 2.226 162 I HA -0.280 3.893 4.170 0.006 0.000 0.245 162 I C 2.474 178.580 176.117 -0.018 0.000 1.100 162 I CA 1.234 62.507 61.300 -0.044 0.000 1.374 162 I CB -0.398 37.572 38.000 -0.051 0.000 1.057 162 I HN 0.150 nan 8.210 nan 0.000 0.413 163 A N 1.108 123.899 122.820 -0.050 0.000 1.902 163 A HA -0.179 4.145 4.320 0.006 0.000 0.217 163 A C 2.305 179.956 177.584 0.112 0.000 1.181 163 A CA 1.541 53.549 52.037 -0.048 0.000 0.623 163 A CB -0.784 18.090 19.000 -0.211 0.000 0.818 163 A HN 0.380 nan 8.150 nan 0.000 0.443 164 I N -0.212 120.415 120.570 0.095 0.000 2.142 164 I HA -0.227 3.947 4.170 0.006 0.000 0.240 164 I C 1.887 178.135 176.117 0.218 0.000 1.078 164 I CA 1.542 62.946 61.300 0.174 0.000 1.343 164 I CB -0.497 37.588 38.000 0.142 0.000 1.046 164 I HN 0.251 nan 8.210 nan 0.000 0.405 165 D N 0.433 120.930 120.400 0.161 0.000 2.144 165 D HA -0.194 4.449 4.640 0.006 0.000 0.199 165 D C 2.188 178.534 176.300 0.077 0.000 0.984 165 D CA 0.987 55.057 54.000 0.118 0.000 0.834 165 D CB -0.330 40.524 40.800 0.089 0.000 0.955 165 D HN 0.273 nan 8.370 nan 0.000 0.465 166 R N 0.283 120.826 120.500 0.071 0.000 2.075 166 R HA -0.057 4.287 4.340 0.006 0.000 0.232 166 R C 1.530 177.837 176.300 0.012 0.000 1.126 166 R CA 1.586 57.726 56.100 0.065 0.000 0.963 166 R CB -0.050 30.290 30.300 0.067 0.000 0.858 166 R HN 0.195 nan 8.270 nan 0.000 0.435 167 G N -1.154 107.601 108.800 -0.076 0.000 3.695 167 G HA2 0.168 4.132 3.960 0.006 0.000 0.277 167 G HA3 0.168 4.132 3.960 0.006 0.000 0.277 167 G C -0.885 173.621 174.900 -0.657 0.000 1.001 167 G CA -0.303 44.560 45.100 -0.394 0.000 0.837 167 G HN 0.138 nan 8.290 nan 0.000 0.492 168 Y N 0.409 120.641 120.300 -0.113 0.000 2.346 168 Y HA 0.374 4.928 4.550 0.006 0.000 0.332 168 Y C -0.914 174.938 175.900 -0.081 0.000 0.985 168 Y CA -1.455 56.579 58.100 -0.111 0.000 1.112 168 Y CB 2.211 40.613 38.460 -0.096 0.000 1.170 168 Y HN -0.052 nan 8.280 nan 0.000 0.447 169 D N 4.512 124.936 120.400 0.039 0.000 2.563 169 D HA 0.139 4.782 4.640 0.006 0.000 0.222 169 D C 1.106 177.419 176.300 0.021 0.000 1.145 169 D CA 0.106 54.113 54.000 0.011 0.000 1.001 169 D CB 0.288 41.080 40.800 -0.014 0.000 1.049 169 D HN 0.467 nan 8.370 nan 0.000 0.515 170 I N 1.794 122.373 120.570 0.015 0.000 2.145 170 I HA -0.314 3.859 4.170 0.006 0.000 0.244 170 I C 2.345 178.440 176.117 -0.037 0.000 1.075 170 I CA 1.038 62.328 61.300 -0.016 0.000 1.332 170 I CB -1.434 36.523 38.000 -0.072 0.000 1.033 170 I HN 0.316 nan 8.210 nan 0.000 0.410 171 A N 0.102 122.891 122.820 -0.052 0.000 1.908 171 A HA -0.232 4.092 4.320 0.006 0.000 0.218 171 A C 2.271 179.824 177.584 -0.051 0.000 1.181 171 A CA 1.498 53.501 52.037 -0.057 0.000 0.627 171 A CB -0.470 18.495 19.000 -0.057 0.000 0.818 171 A HN 0.476 nan 8.150 nan 0.000 0.445 172 Q N -0.340 119.444 119.800 -0.027 0.000 2.020 172 Q HA -0.089 4.254 4.340 0.006 0.000 0.198 172 Q C 2.281 178.288 176.000 0.012 0.000 0.974 172 Q CA 1.646 57.444 55.803 -0.007 0.000 0.829 172 Q CB -0.475 28.283 28.738 0.032 0.000 0.894 172 Q HN 0.944 nan 8.270 nan 0.000 0.433 173 I N -1.875 118.724 120.570 0.049 0.000 2.546 173 I HA -0.087 4.087 4.170 0.006 0.000 0.255 173 I C 1.954 178.085 176.117 0.023 0.000 1.163 173 I CA 0.832 62.188 61.300 0.094 0.000 1.457 173 I CB -0.319 37.732 38.000 0.085 0.000 1.092 173 I HN -0.143 nan 8.210 nan 0.000 0.434 174 S N 2.134 117.818 115.700 -0.026 0.000 2.383 174 S HA -0.156 4.318 4.470 0.006 0.000 0.229 174 S C 1.999 176.548 174.600 -0.085 0.000 1.030 174 S CA 1.827 60.002 58.200 -0.041 0.000 1.002 174 S CB -0.423 62.750 63.200 -0.046 0.000 0.829 174 S HN 0.652 nan 8.310 nan 0.000 0.467 175 R N 0.282 120.665 120.500 -0.195 0.000 2.276 175 R HA 0.070 4.414 4.340 0.006 0.000 0.203 175 R C 1.112 177.213 176.300 -0.332 0.000 1.017 175 R CA 1.038 56.967 56.100 -0.285 0.000 1.010 175 R CB -0.450 29.626 30.300 -0.373 0.000 0.900 175 R HN 0.478 nan 8.270 nan 0.000 0.469 176 H N 0.442 119.509 119.070 -0.005 0.000 2.639 176 H HA 0.294 4.854 4.556 0.006 0.000 0.267 176 H C 0.634 175.955 175.328 -0.011 0.000 0.958 176 H CA -0.101 55.941 56.048 -0.010 0.000 1.221 176 H CB 0.486 30.233 29.762 -0.025 0.000 1.446 176 H HN 0.033 nan 8.280 nan 0.000 0.512 177 L N 1.449 122.717 121.223 0.075 0.000 2.375 177 L HA 0.098 4.441 4.340 0.006 0.000 0.271 177 L C 1.213 178.098 176.870 0.025 0.000 1.107 177 L CA -0.325 54.528 54.840 0.022 0.000 0.806 177 L CB 1.214 43.266 42.059 -0.012 0.000 1.146 177 L HN -0.013 nan 8.230 nan 0.000 0.447 178 D N 1.520 121.923 120.400 0.005 0.000 2.194 178 D HA 0.027 4.671 4.640 0.006 0.000 0.204 178 D C -0.177 176.252 176.300 0.214 0.000 0.964 178 D CA 1.388 55.450 54.000 0.103 0.000 0.846 178 D CB 0.376 41.267 40.800 0.152 0.000 0.962 178 D HN 0.348 nan 8.370 nan 0.000 0.490 179 F N -1.177 118.791 119.950 0.030 0.000 2.719 179 F HA 0.523 5.054 4.527 0.006 0.000 0.309 179 F C -1.680 174.139 175.800 0.031 0.000 1.138 179 F CA -1.337 56.671 58.000 0.013 0.000 0.943 179 F CB 0.994 39.978 39.000 -0.026 0.000 1.304 179 F HN -0.387 nan 8.300 nan 0.000 0.445 180 I N 2.127 122.851 120.570 0.257 0.000 2.436 180 I HA 0.390 4.564 4.170 0.006 0.000 0.289 180 I C -0.729 175.526 176.117 0.230 0.000 1.010 180 I CA -0.796 60.594 61.300 0.151 0.000 1.098 180 I CB 2.220 40.259 38.000 0.066 0.000 1.266 180 I HN 0.634 nan 8.210 nan 0.000 0.434 181 S N 6.734 122.579 115.700 0.242 0.000 2.438 181 S HA 0.457 4.931 4.470 0.006 0.000 0.293 181 S C -0.233 174.447 174.600 0.133 0.000 1.141 181 S CA -0.522 57.831 58.200 0.255 0.000 1.080 181 S CB 0.848 64.278 63.200 0.383 0.000 0.978 181 S HN 0.387 nan 8.310 nan 0.000 0.479 182 L N 4.559 125.844 121.223 0.103 0.000 2.278 182 L HA 0.336 4.680 4.340 0.006 0.000 0.287 182 L C -0.223 176.621 176.870 -0.042 0.000 1.072 182 L CA -0.467 54.386 54.840 0.022 0.000 0.819 182 L CB 0.594 42.685 42.059 0.053 0.000 1.176 182 L HN 0.606 nan 8.230 nan 0.000 0.435 183 L N 4.556 125.664 121.223 -0.191 0.000 2.511 183 L HA 0.056 4.400 4.340 0.006 0.000 0.239 183 L C 0.976 177.439 176.870 -0.680 0.000 1.400 183 L CA -0.197 54.317 54.840 -0.542 0.000 1.226 183 L CB -0.794 40.980 42.059 -0.476 0.000 1.475 183 L HN 0.648 nan 8.230 nan 0.000 0.428 184 T N -2.458 111.880 114.554 -0.360 0.000 4.029 184 T HA 0.073 4.427 4.350 0.006 0.000 0.226 184 T C 0.287 174.970 174.700 -0.028 0.000 0.838 184 T CA -0.221 61.787 62.100 -0.155 0.000 0.907 184 T CB -0.878 68.096 68.868 0.177 0.000 1.296 184 T HN 0.537 nan 8.240 nan 0.000 0.711 185 Y N -2.068 118.193 120.300 -0.065 0.000 2.898 185 Y HA 0.558 5.112 4.550 0.006 0.000 0.249 185 Y C -0.198 175.835 175.900 0.222 0.000 1.108 185 Y CA -1.807 56.374 58.100 0.135 0.000 1.184 185 Y CB -0.369 38.226 38.460 0.225 0.000 1.245 185 Y HN 0.316 nan 8.280 nan 0.000 0.611 186 D N 0.122 120.511 120.400 -0.018 0.000 2.819 186 D HA 0.268 4.912 4.640 0.006 0.000 0.326 186 D C -0.172 176.229 176.300 0.169 0.000 1.408 186 D CA -0.243 53.871 54.000 0.190 0.000 0.811 186 D CB -0.354 40.527 40.800 0.135 0.000 1.148 186 D HN 0.185 nan 8.370 nan 0.000 0.457 187 F N 0.479 120.667 119.950 0.397 0.000 2.804 187 F HA 0.257 4.787 4.527 0.006 0.000 0.303 187 F C 0.934 176.992 175.800 0.430 0.000 1.154 187 F CA 0.319 58.533 58.000 0.356 0.000 1.401 187 F CB -0.140 39.000 39.000 0.232 0.000 1.106 187 F HN 0.191 nan 8.300 nan 0.000 0.568 188 H N -1.075 118.237 119.070 0.404 0.000 2.984 188 H HA 0.475 5.035 4.556 0.006 0.000 0.298 188 H C -0.729 174.472 175.328 -0.212 0.000 1.378 188 H CA -0.330 55.673 56.048 -0.076 0.000 1.241 188 H CB 1.524 31.302 29.762 0.026 0.000 1.894 188 H HN -0.007 nan 8.280 nan 0.000 0.511 189 G N 0.622 109.029 108.800 -0.655 0.000 2.225 189 G HA2 0.465 4.429 3.960 0.006 0.000 0.184 189 G HA3 0.465 4.429 3.960 0.006 0.000 0.184 189 G C 0.734 175.280 174.900 -0.590 0.000 2.549 189 G CA 0.767 45.733 45.100 -0.224 0.000 0.925 189 G HN 1.493 nan 8.290 nan 0.000 0.550 190 G N 2.685 111.443 108.800 -0.070 0.000 4.148 190 G HA2 -0.387 3.577 3.960 0.006 0.000 0.221 190 G HA3 -0.387 3.577 3.960 0.006 0.000 0.221 190 G C 1.668 176.489 174.900 -0.131 0.000 1.373 190 G CA 1.390 46.463 45.100 -0.046 0.000 0.940 190 G HN 1.659 nan 8.290 nan 0.000 0.610 191 W N 1.381 122.702 121.300 0.037 0.000 2.374 191 W HA 0.110 4.775 4.660 0.007 0.000 0.268 191 W C 0.905 177.400 176.519 -0.040 0.000 1.199 191 W CA 0.997 58.339 57.345 -0.005 0.000 1.154 191 W CB -0.881 28.570 29.460 -0.014 0.000 1.135 191 W HN 0.207 nan 8.180 nan 0.000 0.580 192 R N 0.136 120.567 120.500 -0.117 0.000 2.534 192 R HA 0.316 4.660 4.340 0.006 0.000 0.301 192 R C 0.977 177.203 176.300 -0.122 0.000 0.961 192 R CA -0.320 55.709 56.100 -0.118 0.000 0.871 192 R CB 1.299 31.455 30.300 -0.239 0.000 1.170 192 R HN -0.053 nan 8.270 nan 0.000 0.446 193 G N 1.522 110.282 108.800 -0.067 0.000 3.229 193 G HA2 -0.063 3.901 3.960 0.006 0.000 0.214 193 G HA3 -0.063 3.901 3.960 0.006 0.000 0.214 193 G C 0.213 175.044 174.900 -0.114 0.000 1.256 193 G CA 0.461 45.522 45.100 -0.065 0.000 1.042 193 G HN 0.576 nan 8.290 nan 0.000 0.497 194 T N -4.215 110.240 114.554 -0.164 0.000 2.901 194 T HA 0.600 4.954 4.350 0.006 0.000 0.293 194 T C -0.589 173.891 174.700 -0.366 0.000 1.084 194 T CA -0.860 61.108 62.100 -0.220 0.000 1.008 194 T CB 2.412 71.185 68.868 -0.157 0.000 1.170 194 T HN -0.102 nan 8.240 nan 0.000 0.509 195 V N 0.794 120.358 119.914 -0.585 0.000 2.686 195 V HA 0.803 4.927 4.120 0.006 0.000 0.295 195 V C 0.715 176.220 176.094 -0.981 0.000 1.057 195 V CA 0.824 62.463 62.300 -1.102 0.000 1.012 195 V CB 1.087 31.967 31.823 -1.571 0.000 1.006 195 V HN 1.421 nan 8.190 nan 0.000 0.477 196 G N 3.071 111.102 108.800 -1.282 0.000 2.523 196 G HA2 0.318 4.282 3.960 0.006 0.000 0.291 196 G HA3 0.318 4.282 3.960 0.006 0.000 0.291 196 G C -1.834 172.772 174.900 -0.491 0.000 1.450 196 G CA -0.633 43.883 45.100 -0.972 0.000 0.790 196 G HN 0.670 nan 8.290 nan 0.000 0.496 197 H N -0.169 118.801 119.070 -0.166 0.000 2.489 197 H HA 0.303 4.863 4.556 0.007 0.000 0.322 197 H C 1.224 176.640 175.328 0.146 0.000 1.091 197 H CA 0.112 56.234 56.048 0.124 0.000 1.291 197 H CB 1.479 31.335 29.762 0.156 0.000 1.436 197 H HN 0.810 nan 8.280 nan 0.000 0.480 198 H N 0.821 120.093 119.070 0.337 0.000 2.535 198 H HA 0.079 4.638 4.556 0.006 0.000 0.273 198 H C 0.503 176.165 175.328 0.556 0.000 0.983 198 H CA 0.573 56.885 56.048 0.440 0.000 1.238 198 H CB 0.470 30.443 29.762 0.352 0.000 1.412 198 H HN 0.281 nan 8.280 nan 0.000 0.562 199 S N 0.049 115.853 115.700 0.174 0.000 2.617 199 S HA 0.313 4.787 4.470 0.006 0.000 0.237 199 S C -2.878 171.740 174.600 0.029 0.000 1.142 199 S CA -1.341 56.981 58.200 0.204 0.000 1.167 199 S CB 0.452 63.671 63.200 0.031 0.000 1.068 199 S HN 0.143 nan 8.310 nan 0.000 0.470 200 P HA 0.140 nan 4.420 nan 0.000 0.271 200 P C 0.715 177.857 177.300 -0.264 0.000 1.216 200 P CA -0.491 62.478 63.100 -0.219 0.000 0.776 200 P CB 1.248 32.821 31.700 -0.213 0.000 0.881 201 L N 2.881 123.885 121.223 -0.365 0.000 2.127 201 L HA 0.261 4.605 4.340 0.006 0.000 0.203 201 L C 0.335 176.671 176.870 -0.889 0.000 1.080 201 L CA 1.597 56.038 54.840 -0.666 0.000 0.768 201 L CB -0.522 41.050 42.059 -0.811 0.000 0.924 201 L HN 0.189 nan 8.230 nan 0.000 0.444 202 F N -0.705 119.121 119.950 -0.208 0.000 2.579 202 F HA 0.407 4.938 4.527 0.006 0.000 0.324 202 F C 1.562 177.260 175.800 -0.171 0.000 1.058 202 F CA -0.852 57.046 58.000 -0.170 0.000 0.944 202 F CB 0.958 39.885 39.000 -0.121 0.000 1.245 202 F HN -0.123 nan 8.300 nan 0.000 0.477 203 R N 1.330 121.879 120.500 0.081 0.000 2.096 203 R HA 0.094 4.438 4.340 0.006 0.000 0.240 203 R C 0.460 176.716 176.300 -0.074 0.000 1.139 203 R CA 1.059 57.132 56.100 -0.046 0.000 0.952 203 R CB -1.010 29.269 30.300 -0.034 0.000 0.854 203 R HN 1.045 nan 8.270 nan 0.000 0.436 204 G N 2.379 111.161 108.800 -0.030 0.000 2.940 204 G HA2 -0.248 3.715 3.960 0.006 0.000 0.273 204 G HA3 -0.248 3.715 3.960 0.006 0.000 0.273 204 G C 0.147 175.004 174.900 -0.072 0.000 1.030 204 G CA 0.145 45.210 45.100 -0.057 0.000 1.066 204 G HN 0.713 nan 8.290 nan 0.000 0.466 205 N N 0.415 119.083 118.700 -0.054 0.000 2.389 205 N HA -0.274 4.469 4.740 0.006 0.000 0.194 205 N C 2.022 177.495 175.510 -0.061 0.000 1.008 205 N CA 1.594 54.611 53.050 -0.056 0.000 0.898 205 N CB -0.071 38.390 38.487 -0.043 0.000 0.957 205 N HN 0.504 nan 8.380 nan 0.000 0.447 206 S N 1.019 116.680 115.700 -0.064 0.000 2.436 206 S HA -0.166 4.308 4.470 0.006 0.000 0.215 206 S C 0.822 175.374 174.600 -0.081 0.000 1.047 206 S CA 1.066 59.227 58.200 -0.065 0.000 1.086 206 S CB -0.514 62.644 63.200 -0.069 0.000 1.072 206 S HN 0.466 nan 8.310 nan 0.000 0.411 207 D N -0.887 119.451 120.400 -0.105 0.000 2.393 207 D HA 0.453 5.097 4.640 0.006 0.000 0.246 207 D C 0.868 177.093 176.300 -0.124 0.000 1.275 207 D CA 0.785 54.718 54.000 -0.111 0.000 0.979 207 D CB 0.587 41.312 40.800 -0.125 0.000 1.101 207 D HN 0.279 nan 8.370 nan 0.000 0.505 208 G N -1.488 107.231 108.800 -0.136 0.000 2.310 208 G HA2 -0.098 3.866 3.960 0.006 0.000 0.185 208 G HA3 -0.098 3.866 3.960 0.006 0.000 0.185 208 G C 1.200 175.971 174.900 -0.216 0.000 1.460 208 G CA 0.615 45.615 45.100 -0.166 0.000 0.660 208 G HN 0.477 nan 8.290 nan 0.000 1.081 209 S N 0.268 115.863 115.700 -0.176 0.000 2.392 209 S HA -0.001 4.473 4.470 0.006 0.000 0.232 209 S C 1.276 175.718 174.600 -0.263 0.000 1.041 209 S CA 1.990 60.080 58.200 -0.182 0.000 1.026 209 S CB -0.132 62.999 63.200 -0.115 0.000 0.845 209 S HN 0.316 nan 8.310 nan 0.000 0.465 213 F N 0.457 120.080 119.950 -0.544 0.000 2.776 213 F HA 0.491 5.021 4.527 0.006 0.000 0.300 213 F C 0.692 176.255 175.800 -0.395 0.000 1.116 213 F CA 0.027 57.537 58.000 -0.817 0.000 1.375 213 F CB 0.428 38.956 39.000 -0.787 0.000 1.109 213 F HN -0.108 nan 8.300 nan 0.000 0.585 214 S N 1.542 117.112 115.700 -0.217 0.000 3.513 214 S HA 0.224 4.697 4.470 0.006 0.000 0.209 214 S C -0.215 173.748 174.600 -1.061 0.000 1.446 214 S CA -0.443 57.526 58.200 -0.385 0.000 1.150 214 S CB -1.301 61.879 63.200 -0.034 0.000 1.266 214 S HN 0.547 nan 8.310 nan 0.000 0.502 215 N N -1.353 116.617 118.700 -1.217 0.000 2.708 215 N HA 0.615 5.359 4.740 0.006 0.000 0.257 215 N C 0.474 175.609 175.510 -0.625 0.000 1.373 215 N CA -0.704 51.743 53.050 -1.005 0.000 0.843 215 N CB 0.512 38.744 38.487 -0.426 0.000 1.503 215 N HN -0.090 nan 8.380 nan 0.000 0.504 216 A N 0.200 122.846 122.820 -0.291 0.000 1.902 216 A HA -0.218 4.106 4.320 0.006 0.000 0.217 216 A C 1.658 179.208 177.584 -0.056 0.000 1.181 216 A CA 2.246 54.273 52.037 -0.016 0.000 0.623 216 A CB -1.246 17.701 19.000 -0.089 0.000 0.818 216 A HN 0.927 nan 8.150 nan 0.000 0.443 217 D N -2.043 118.217 120.400 -0.233 0.000 2.123 217 D HA -0.244 4.400 4.640 0.006 0.000 0.196 217 D C 1.747 178.127 176.300 0.133 0.000 0.992 217 D CA 1.727 55.691 54.000 -0.060 0.000 0.833 217 D CB -0.286 40.487 40.800 -0.043 0.000 0.954 217 D HN 0.536 nan 8.370 nan 0.000 0.455 218 Y N 0.533 120.851 120.300 0.031 0.000 2.163 218 Y HA -0.091 4.463 4.550 0.006 0.000 0.288 218 Y C 2.223 178.203 175.900 0.134 0.000 1.136 218 Y CA 1.858 60.013 58.100 0.091 0.000 1.147 218 Y CB -0.606 37.900 38.460 0.077 0.000 0.987 218 Y HN 0.065 nan 8.280 nan 0.000 0.509 219 A N -0.545 122.442 122.820 0.279 0.000 1.883 219 A HA -0.192 4.132 4.320 0.006 0.000 0.217 219 A C 2.332 180.011 177.584 0.159 0.000 1.186 219 A CA 2.180 54.381 52.037 0.273 0.000 0.624 219 A CB -1.387 17.839 19.000 0.375 0.000 0.822 219 A HN 0.347 nan 8.150 nan 0.000 0.444 220 V N -0.201 119.804 119.914 0.150 0.000 2.261 220 V HA -0.237 3.886 4.120 0.006 0.000 0.246 220 V C 2.820 178.954 176.094 0.067 0.000 1.047 220 V CA 2.405 64.785 62.300 0.133 0.000 1.015 220 V CB -0.885 31.073 31.823 0.226 0.000 0.642 220 V HN 0.573 nan 8.190 nan 0.000 0.446 221 S N -1.291 114.433 115.700 0.041 0.000 2.370 221 S HA -0.247 4.226 4.470 0.006 0.000 0.226 221 S C 1.878 176.438 174.600 -0.066 0.000 1.033 221 S CA 1.953 60.140 58.200 -0.022 0.000 1.011 221 S CB -0.470 62.698 63.200 -0.052 0.000 0.852 221 S HN 0.662 nan 8.310 nan 0.000 0.457 222 Y N 1.853 121.966 120.300 -0.311 0.000 2.200 222 Y HA -0.060 4.494 4.550 0.006 0.000 0.290 222 Y C 2.236 178.054 175.900 -0.136 0.000 1.137 222 Y CA 1.195 59.120 58.100 -0.292 0.000 1.163 222 Y CB -0.357 37.890 38.460 -0.355 0.000 0.988 222 Y HN 0.134 nan 8.280 nan 0.000 0.518 223 M N -0.509 119.046 119.600 -0.076 0.000 2.117 223 M HA -0.207 4.277 4.480 0.006 0.000 0.262 223 M C 2.252 178.475 176.300 -0.129 0.000 1.065 223 M CA 1.452 56.676 55.300 -0.127 0.000 1.114 223 M CB -1.243 31.338 32.600 -0.032 0.000 1.361 223 M HN 0.344 nan 8.290 nan 0.000 0.408 224 L N -1.051 120.124 121.223 -0.080 0.000 2.083 224 L HA -0.201 4.143 4.340 0.006 0.000 0.209 224 L C 2.772 179.585 176.870 -0.095 0.000 1.083 224 L CA 0.941 55.741 54.840 -0.066 0.000 0.752 224 L CB -0.654 41.384 42.059 -0.034 0.000 0.899 224 L HN 0.275 nan 8.230 nan 0.000 0.433 225 R N 0.107 120.528 120.500 -0.132 0.000 2.115 225 R HA -0.039 4.305 4.340 0.006 0.000 0.226 225 R C 1.942 178.128 176.300 -0.190 0.000 1.100 225 R CA 0.856 56.872 56.100 -0.140 0.000 0.980 225 R CB -0.122 30.102 30.300 -0.125 0.000 0.875 225 R HN 0.294 nan 8.270 nan 0.000 0.445 226 L N -0.486 120.562 121.223 -0.291 0.000 2.552 226 L HA 0.038 4.382 4.340 0.006 0.000 0.227 226 L C 1.204 177.976 176.870 -0.163 0.000 1.146 226 L CA 1.569 56.241 54.840 -0.279 0.000 0.858 226 L CB -0.470 41.349 42.059 -0.399 0.000 0.969 226 L HN 0.485 nan 8.230 nan 0.000 0.451 227 G N -0.983 107.741 108.800 -0.127 0.000 2.192 227 G HA2 -0.176 3.788 3.960 0.006 0.000 0.193 227 G HA3 -0.176 3.788 3.960 0.006 0.000 0.193 227 G C 0.520 175.377 174.900 -0.072 0.000 0.999 227 G CA -0.050 44.998 45.100 -0.088 0.000 0.659 227 G HN 0.506 nan 8.290 nan 0.000 0.503 228 A N 1.451 124.226 122.820 -0.075 0.000 2.451 228 A HA 0.653 4.977 4.320 0.006 0.000 0.266 228 A C -1.700 175.865 177.584 -0.032 0.000 1.119 228 A CA -0.704 51.304 52.037 -0.048 0.000 0.786 228 A CB 0.041 19.015 19.000 -0.043 0.000 1.061 228 A HN 0.157 nan 8.150 nan 0.000 0.503 229 P HA 0.207 nan 4.420 nan 0.000 0.268 229 P C 0.890 178.190 177.300 0.000 0.000 1.205 229 P CA 0.377 63.469 63.100 -0.014 0.000 0.771 229 P CB 1.050 32.743 31.700 -0.011 0.000 0.858 230 A N 4.006 126.825 122.820 -0.001 0.000 1.940 230 A HA -0.231 4.093 4.320 0.006 0.000 0.219 230 A C 1.578 179.174 177.584 0.020 0.000 1.176 230 A CA 2.003 54.046 52.037 0.009 0.000 0.631 230 A CB -1.383 17.618 19.000 0.002 0.000 0.814 230 A HN 0.707 nan 8.150 nan 0.000 0.446 231 N N -0.735 117.971 118.700 0.011 0.000 2.571 231 N HA -0.050 4.694 4.740 0.006 0.000 0.189 231 N C 0.776 176.306 175.510 0.034 0.000 1.154 231 N CA 1.093 54.150 53.050 0.010 0.000 0.907 231 N CB -0.160 38.324 38.487 -0.006 0.000 0.977 231 N HN 0.563 nan 8.380 nan 0.000 0.449 232 K N -0.639 119.791 120.400 0.050 0.000 2.440 232 K HA 0.274 4.598 4.320 0.006 0.000 0.207 232 K C -0.224 176.445 176.600 0.114 0.000 1.112 232 K CA -0.243 56.098 56.287 0.091 0.000 1.036 232 K CB 0.919 33.462 32.500 0.073 0.000 0.935 232 K HN 0.134 nan 8.250 nan 0.000 0.564 233 L N 2.358 123.629 121.223 0.081 0.000 2.276 233 L HA 0.284 4.628 4.340 0.006 0.000 0.286 233 L C -0.735 176.194 176.870 0.100 0.000 1.061 233 L CA -0.569 54.325 54.840 0.089 0.000 0.807 233 L CB 1.445 43.541 42.059 0.062 0.000 1.177 233 L HN -0.209 nan 8.230 nan 0.000 0.429 234 V N 5.543 125.532 119.914 0.126 0.000 2.487 234 V HA 0.323 4.447 4.120 0.006 0.000 0.298 234 V C 0.080 176.259 176.094 0.143 0.000 1.028 234 V CA -0.480 61.891 62.300 0.118 0.000 0.860 234 V CB 1.881 33.770 31.823 0.110 0.000 0.991 234 V HN 0.749 nan 8.190 nan 0.000 0.427 235 M N 3.906 123.591 119.600 0.141 0.000 2.146 235 M HA 0.545 5.029 4.480 0.006 0.000 0.357 235 M C 0.664 177.084 176.300 0.199 0.000 1.261 235 M CA -0.141 55.257 55.300 0.162 0.000 1.106 235 M CB 0.719 33.420 32.600 0.169 0.000 1.612 235 M HN 0.816 nan 8.290 nan 0.000 0.470 236 G N 6.163 115.102 108.800 0.231 0.000 2.380 236 G HA2 0.510 4.473 3.960 0.006 0.000 0.262 236 G HA3 0.510 4.473 3.960 0.006 0.000 0.262 236 G C -0.762 174.385 174.900 0.412 0.000 1.243 236 G CA -0.528 44.795 45.100 0.372 0.000 0.865 236 G HN 0.798 nan 8.290 nan 0.000 0.513 237 I N 4.527 125.327 120.570 0.383 0.000 2.447 237 I HA 0.285 4.459 4.170 0.006 0.000 0.287 237 I C -2.116 174.103 176.117 0.169 0.000 1.023 237 I CA -2.273 59.175 61.300 0.246 0.000 1.083 237 I CB 3.114 41.199 38.000 0.142 0.000 1.245 237 I HN 0.346 nan 8.210 nan 0.000 0.434 238 P HA 0.113 nan 4.420 nan 0.000 0.278 238 P C 0.001 177.222 177.300 -0.131 0.000 1.238 238 P CA -0.097 62.853 63.100 -0.251 0.000 0.794 238 P CB 1.899 33.199 31.700 -0.667 0.000 0.955 239 T N 1.288 115.844 114.554 0.004 0.000 3.044 239 T HA 0.278 4.631 4.350 0.006 0.000 0.260 239 T C 0.275 175.063 174.700 0.147 0.000 1.019 239 T CA -0.190 61.946 62.100 0.060 0.000 0.921 239 T CB -0.470 68.477 68.868 0.132 0.000 1.053 239 T HN 0.407 nan 8.240 nan 0.000 0.533 240 F N -0.380 119.630 119.950 0.100 0.000 2.585 240 F HA 0.903 5.433 4.527 0.006 0.000 0.350 240 F C 0.295 176.178 175.800 0.139 0.000 1.074 240 F CA -1.566 56.484 58.000 0.082 0.000 1.032 240 F CB 0.454 39.477 39.000 0.038 0.000 1.330 240 F HN -0.107 nan 8.300 nan 0.000 0.495 241 G N -0.159 108.758 108.800 0.195 0.000 2.605 241 G HA2 0.645 4.608 3.960 0.006 0.000 0.296 241 G HA3 0.645 4.608 3.960 0.006 0.000 0.296 241 G C -1.786 173.140 174.900 0.045 0.000 1.304 241 G CA -1.402 43.758 45.100 0.100 0.000 0.941 241 G HN 0.676 nan 8.290 nan 0.000 0.475 242 R N 0.086 120.508 120.500 -0.129 0.000 2.445 242 R HA 0.587 4.931 4.340 0.006 0.000 0.308 242 R C -0.298 175.878 176.300 -0.208 0.000 0.961 242 R CA -0.522 55.444 56.100 -0.223 0.000 0.862 242 R CB 1.939 32.041 30.300 -0.330 0.000 1.144 242 R HN 0.669 nan 8.270 nan 0.000 0.447 243 S N 1.907 117.373 115.700 -0.390 0.000 2.578 243 S HA 0.666 5.140 4.470 0.006 0.000 0.301 243 S C -1.005 173.273 174.600 -0.537 0.000 1.091 243 S CA -0.710 57.314 58.200 -0.294 0.000 1.032 243 S CB 1.160 64.226 63.200 -0.222 0.000 1.064 243 S HN 0.483 nan 8.310 nan 0.000 0.508 244 Y N -0.636 119.754 120.300 0.150 0.000 2.562 244 Y HA 0.515 5.068 4.550 0.005 0.000 0.345 244 Y C 0.083 176.064 175.900 0.135 0.000 1.045 244 Y CA -0.986 57.187 58.100 0.122 0.000 1.028 244 Y CB 2.100 40.624 38.460 0.106 0.000 1.297 244 Y HN 0.648 nan 8.280 nan 0.000 0.463 245 T N 3.769 118.463 114.554 0.234 0.000 2.749 245 T HA 0.454 4.807 4.350 0.006 0.000 0.287 245 T C -0.135 174.652 174.700 0.145 0.000 0.970 245 T CA -0.621 61.581 62.100 0.170 0.000 0.980 245 T CB 0.059 68.993 68.868 0.110 0.000 0.924 245 T HN 0.333 nan 8.240 nan 0.000 0.456 246 L N 2.460 123.770 121.223 0.146 0.000 2.453 246 L HA 0.283 4.627 4.340 0.006 0.000 0.272 246 L C 1.548 178.451 176.870 0.055 0.000 1.182 246 L CA -0.435 54.455 54.840 0.084 0.000 0.858 246 L CB 0.464 42.591 42.059 0.114 0.000 1.120 246 L HN 0.783 nan 8.230 nan 0.000 0.474 247 A N 2.019 124.851 122.820 0.020 0.000 2.132 247 A HA 0.110 4.434 4.320 0.006 0.000 0.213 247 A C 0.975 178.570 177.584 0.018 0.000 1.154 247 A CA 0.903 52.950 52.037 0.016 0.000 0.753 247 A CB -0.041 18.958 19.000 -0.002 0.000 0.826 247 A HN 0.763 nan 8.150 nan 0.000 0.469 248 S N -2.032 113.679 115.700 0.017 0.000 2.840 248 S HA 0.404 4.878 4.470 0.006 0.000 0.307 248 S C 0.619 175.243 174.600 0.039 0.000 1.180 248 S CA 0.364 58.577 58.200 0.022 0.000 0.846 248 S CB 0.806 64.010 63.200 0.007 0.000 1.233 248 S HN 0.635 nan 8.310 nan 0.000 0.548 249 S N -0.833 114.891 115.700 0.041 0.000 2.603 249 S HA 0.188 4.662 4.470 0.006 0.000 0.220 249 S C 0.364 175.003 174.600 0.064 0.000 0.967 249 S CA -0.118 58.117 58.200 0.058 0.000 0.920 249 S CB -0.655 62.575 63.200 0.050 0.000 0.773 249 S HN 0.686 nan 8.310 nan 0.000 0.529 250 K N 0.991 121.417 120.400 0.042 0.000 2.276 250 K HA 0.320 4.643 4.320 0.006 0.000 0.283 250 K C 0.097 176.728 176.600 0.052 0.000 1.044 250 K CA 0.095 56.403 56.287 0.035 0.000 0.944 250 K CB 0.622 33.121 32.500 -0.002 0.000 1.012 250 K HN 0.081 nan 8.250 nan 0.000 0.472 251 T N 1.838 116.452 114.554 0.099 0.000 2.954 251 T HA -0.022 4.332 4.350 0.006 0.000 0.252 251 T C -0.066 174.751 174.700 0.196 0.000 0.983 251 T CA -0.217 62.008 62.100 0.208 0.000 0.941 251 T CB -0.022 69.058 68.868 0.353 0.000 1.141 251 T HN 0.804 nan 8.240 nan 0.000 0.500 252 D N 1.823 122.282 120.400 0.099 0.000 2.312 252 D HA 0.033 4.677 4.640 0.006 0.000 0.244 252 D C 0.264 176.570 176.300 0.009 0.000 1.328 252 D CA -0.268 53.782 54.000 0.084 0.000 0.965 252 D CB 0.388 41.217 40.800 0.049 0.000 1.140 252 D HN -0.037 nan 8.370 nan 0.000 0.523 253 V N -0.136 119.805 119.914 0.046 0.000 2.557 253 V HA 0.350 4.474 4.120 0.006 0.000 0.301 253 V C 1.671 177.704 176.094 -0.101 0.000 1.026 253 V CA 1.176 63.464 62.300 -0.020 0.000 1.137 253 V CB -0.220 31.620 31.823 0.028 0.000 0.917 253 V HN 1.012 nan 8.190 nan 0.000 0.484 254 G N 3.544 112.232 108.800 -0.185 0.000 2.157 254 G HA2 -0.078 3.886 3.960 0.006 0.000 0.239 254 G HA3 -0.078 3.886 3.960 0.006 0.000 0.239 254 G C 0.393 175.182 174.900 -0.185 0.000 0.982 254 G CA 0.063 45.061 45.100 -0.170 0.000 0.650 254 G HN 1.593 nan 8.290 nan 0.000 0.527 255 A N 0.857 123.532 122.820 -0.242 0.000 2.546 255 A HA 0.581 4.905 4.320 0.006 0.000 0.243 255 A C -1.224 176.222 177.584 -0.230 0.000 1.063 255 A CA -0.173 51.733 52.037 -0.218 0.000 0.757 255 A CB 0.075 18.922 19.000 -0.254 0.000 0.991 255 A HN 0.221 nan 8.150 nan 0.000 0.503 256 P HA 0.230 nan 4.420 nan 0.000 0.269 256 P C -0.501 176.728 177.300 -0.118 0.000 1.215 256 P CA 0.119 63.151 63.100 -0.114 0.000 0.780 256 P CB 0.451 32.112 31.700 -0.065 0.000 0.898 257 I N 1.191 121.704 120.570 -0.094 0.000 2.689 257 I HA 0.167 4.340 4.170 0.006 0.000 0.299 257 I C 1.062 177.178 176.117 -0.002 0.000 1.059 257 I CA -0.356 60.913 61.300 -0.051 0.000 1.055 257 I CB 1.901 39.856 38.000 -0.075 0.000 1.243 257 I HN 0.365 nan 8.210 nan 0.000 0.425 258 S N 2.087 117.806 115.700 0.033 0.000 2.540 258 S HA 0.558 5.032 4.470 0.006 0.000 0.222 258 S C 0.490 175.121 174.600 0.051 0.000 1.008 258 S CA 0.351 58.572 58.200 0.036 0.000 0.939 258 S CB 0.777 63.999 63.200 0.037 0.000 0.865 258 S HN 1.151 nan 8.310 nan 0.000 0.499 259 G N 1.408 110.255 108.800 0.080 0.000 2.356 259 G HA2 0.320 4.284 3.960 0.006 0.000 0.288 259 G HA3 0.320 4.284 3.960 0.006 0.000 0.288 259 G C -3.510 171.455 174.900 0.107 0.000 1.302 259 G CA -0.562 44.589 45.100 0.084 0.000 0.887 259 G HN 0.116 nan 8.290 nan 0.000 0.521 260 P HA 0.388 nan 4.420 nan 0.000 0.272 260 P C 0.830 178.107 177.300 -0.038 0.000 1.240 260 P CA 0.644 63.705 63.100 -0.065 0.000 0.791 260 P CB 0.664 32.308 31.700 -0.094 0.000 0.978 261 G N 1.179 109.921 108.800 -0.097 0.000 2.634 261 G HA2 0.402 4.366 3.960 0.006 0.000 0.255 261 G HA3 0.402 4.366 3.960 0.006 0.000 0.255 261 G C 0.405 175.290 174.900 -0.025 0.000 1.205 261 G CA -0.873 44.210 45.100 -0.028 0.000 0.884 261 G HN 0.647 nan 8.290 nan 0.000 0.549 262 I N -1.260 119.316 120.570 0.010 0.000 2.754 262 I HA 0.323 4.496 4.170 0.006 0.000 0.285 262 I C -2.231 173.882 176.117 -0.007 0.000 1.166 262 I CA -1.654 59.654 61.300 0.012 0.000 1.417 262 I CB 0.433 38.456 38.000 0.040 0.000 1.382 262 I HN 0.135 nan 8.210 nan 0.000 0.588 263 P HA 0.112 nan 4.420 nan 0.000 0.267 263 P C 0.012 177.311 177.300 -0.001 0.000 1.201 263 P CA -0.022 63.071 63.100 -0.011 0.000 0.775 263 P CB 0.397 32.095 31.700 -0.003 0.000 0.854 264 G N 0.629 109.429 108.800 0.000 0.000 2.448 264 G HA2 0.083 4.047 3.960 0.006 0.000 0.285 264 G HA3 0.083 4.047 3.960 0.006 0.000 0.285 264 G C 0.667 175.580 174.900 0.021 0.000 1.176 264 G CA -0.349 44.764 45.100 0.022 0.000 0.852 264 G HN 0.564 nan 8.290 nan 0.000 0.530 265 Q N 0.541 120.337 119.800 -0.007 0.000 2.112 265 Q HA -0.174 4.170 4.340 0.006 0.000 0.206 265 Q C 1.371 177.191 176.000 -0.299 0.000 0.987 265 Q CA 1.976 57.659 55.803 -0.199 0.000 0.858 265 Q CB -0.132 28.401 28.738 -0.342 0.000 0.905 265 Q HN 0.672 nan 8.270 nan 0.000 0.420 266 F N -1.087 118.944 119.950 0.135 0.000 2.453 266 F HA 0.056 4.588 4.527 0.008 0.000 0.284 266 F C 2.604 178.491 175.800 0.145 0.000 1.065 266 F CA 0.993 59.098 58.000 0.176 0.000 1.411 266 F CB -0.404 38.776 39.000 0.299 0.000 1.131 266 F HN 0.126 nan 8.300 nan 0.000 0.582 267 T N -2.230 112.488 114.554 0.272 0.000 3.023 267 T HA -0.048 4.306 4.350 0.006 0.000 0.266 267 T C 0.934 175.705 174.700 0.118 0.000 1.093 267 T CA 0.313 62.516 62.100 0.171 0.000 1.129 267 T CB -0.562 68.350 68.868 0.072 0.000 0.899 267 T HN 0.178 nan 8.240 nan 0.000 0.491 268 K N 1.384 121.834 120.400 0.083 0.000 3.078 268 K HA -0.201 4.123 4.320 0.006 0.000 0.261 268 K C -0.201 176.413 176.600 0.025 0.000 0.947 268 K CA 0.767 57.082 56.287 0.047 0.000 0.702 268 K CB -1.379 31.157 32.500 0.060 0.000 1.318 268 K HN 0.751 nan 8.250 nan 0.000 0.473 269 E N 1.265 121.466 120.200 0.003 0.000 2.244 269 E HA 0.172 4.526 4.350 0.006 0.000 0.260 269 E C -0.941 175.626 176.600 -0.054 0.000 0.884 269 E CA -0.839 55.544 56.400 -0.030 0.000 0.777 269 E CB 1.018 30.692 29.700 -0.042 0.000 1.197 269 E HN 0.057 nan 8.360 nan 0.000 0.416 270 K N 1.949 122.317 120.400 -0.054 0.000 2.489 270 K HA 0.172 4.496 4.320 0.006 0.000 0.278 270 K C 0.871 177.406 176.600 -0.108 0.000 1.000 270 K CA 1.144 57.391 56.287 -0.066 0.000 1.012 270 K CB 0.541 33.013 32.500 -0.047 0.000 0.903 270 K HN 0.872 nan 8.250 nan 0.000 0.485 271 G N 1.494 110.205 108.800 -0.148 0.000 2.241 271 G HA2 -0.280 3.684 3.960 0.006 0.000 0.244 271 G HA3 -0.280 3.684 3.960 0.006 0.000 0.244 271 G C 0.148 174.909 174.900 -0.231 0.000 0.998 271 G CA 0.408 45.367 45.100 -0.236 0.000 0.621 271 G HN 0.786 nan 8.290 nan 0.000 0.519 272 T N -1.307 113.152 114.554 -0.159 0.000 2.906 272 T HA 0.789 5.143 4.350 0.006 0.000 0.295 272 T C -0.739 173.909 174.700 -0.086 0.000 1.061 272 T CA -0.826 61.208 62.100 -0.110 0.000 1.000 272 T CB 2.788 71.571 68.868 -0.141 0.000 1.103 272 T HN 0.733 nan 8.240 nan 0.000 0.486 273 L N 1.478 122.669 121.223 -0.052 0.000 2.422 273 L HA 0.758 5.102 4.340 0.006 0.000 0.264 273 L C 0.388 177.213 176.870 -0.075 0.000 0.984 273 L CA -1.447 53.333 54.840 -0.100 0.000 0.819 273 L CB 2.126 44.080 42.059 -0.175 0.000 1.330 273 L HN 1.052 nan 8.230 nan 0.000 0.410 274 A N 0.948 123.629 122.820 -0.231 0.000 2.346 274 A HA 0.137 4.461 4.320 0.006 0.000 0.252 274 A C 0.375 177.784 177.584 -0.293 0.000 1.089 274 A CA 0.120 51.959 52.037 -0.330 0.000 0.797 274 A CB 0.103 18.552 19.000 -0.918 0.000 1.047 274 A HN 0.765 nan 8.150 nan 0.000 0.494 275 Y N 1.059 121.219 120.300 -0.232 0.000 2.224 275 Y HA -0.290 4.264 4.550 0.007 0.000 0.289 275 Y C 1.967 177.775 175.900 -0.154 0.000 1.146 275 Y CA 2.664 60.692 58.100 -0.121 0.000 1.182 275 Y CB -0.643 37.825 38.460 0.013 0.000 0.983 275 Y HN 0.803 nan 8.280 nan 0.000 0.524 276 Y N -1.205 118.938 120.300 -0.262 0.000 2.421 276 Y HA 0.016 4.569 4.550 0.006 0.000 0.292 276 Y C 1.790 177.446 175.900 -0.407 0.000 1.136 276 Y CA 1.051 58.849 58.100 -0.504 0.000 1.255 276 Y CB -1.100 36.820 38.460 -0.900 0.000 0.991 276 Y HN 0.151 nan 8.280 nan 0.000 0.552 277 E N 0.751 120.681 120.200 -0.450 0.000 2.122 277 E HA -0.020 4.334 4.350 0.006 0.000 0.190 277 E C 2.015 178.556 176.600 -0.097 0.000 0.977 277 E CA 0.958 57.277 56.400 -0.136 0.000 0.820 277 E CB -0.116 29.491 29.700 -0.155 0.000 0.770 277 E HN 0.534 nan 8.360 nan 0.000 0.462 278 I N 0.725 121.147 120.570 -0.247 0.000 2.394 278 I HA -0.286 3.888 4.170 0.006 0.000 0.251 278 I C 2.195 178.153 176.117 -0.265 0.000 1.136 278 I CA 0.511 61.643 61.300 -0.280 0.000 1.425 278 I CB -0.145 37.603 38.000 -0.419 0.000 1.079 278 I HN 0.240 nan 8.210 nan 0.000 0.425 279 c N 0.388 118.766 118.600 -0.370 0.000 2.425 279 c HA -0.195 4.378 4.570 0.006 0.000 0.277 279 c C 2.514 176.509 174.090 -0.159 0.000 1.280 279 c CA 1.351 57.492 56.329 -0.314 0.000 1.744 279 c CB -0.971 41.359 42.510 -0.299 0.000 1.989 279 c HN 0.555 nan 8.230 nan 0.000 0.491 280 D N -0.455 119.964 120.400 0.032 0.000 2.137 280 D HA -0.119 4.525 4.640 0.006 0.000 0.202 280 D C 1.846 178.215 176.300 0.115 0.000 0.970 280 D CA 0.760 54.868 54.000 0.180 0.000 0.837 280 D CB -0.334 40.636 40.800 0.282 0.000 0.981 280 D HN 0.446 nan 8.370 nan 0.000 0.475 281 F N 0.420 120.330 119.950 -0.067 0.000 2.161 281 F HA -0.164 4.366 4.527 0.006 0.000 0.300 281 F C 1.752 177.471 175.800 -0.134 0.000 1.089 281 F CA 0.886 58.834 58.000 -0.086 0.000 1.282 281 F CB -0.144 38.778 39.000 -0.130 0.000 1.010 281 F HN -0.004 nan 8.300 nan 0.000 0.485 282 L N 0.362 121.522 121.223 -0.104 0.000 2.127 282 L HA -0.219 4.125 4.340 0.006 0.000 0.211 282 L C 0.885 177.579 176.870 -0.293 0.000 1.089 282 L CA 1.210 55.911 54.840 -0.232 0.000 0.757 282 L CB -1.507 40.391 42.059 -0.269 0.000 0.899 282 L HN 0.101 nan 8.230 nan 0.000 0.434 283 H N 0.248 119.235 119.070 -0.138 0.000 3.138 283 H HA 0.278 4.837 4.556 0.006 0.000 0.275 283 H C 1.459 176.683 175.328 -0.174 0.000 0.997 283 H CA 0.838 56.813 56.048 -0.123 0.000 1.460 283 H CB -0.139 29.574 29.762 -0.082 0.000 1.524 283 H HN 0.331 nan 8.280 nan 0.000 0.532 284 G N 2.150 110.923 108.800 -0.045 0.000 2.175 284 G HA2 -0.207 3.757 3.960 0.006 0.000 0.244 284 G HA3 -0.207 3.757 3.960 0.006 0.000 0.244 284 G C 0.434 175.235 174.900 -0.165 0.000 0.982 284 G CA 0.048 45.091 45.100 -0.095 0.000 0.641 284 G HN 0.901 nan 8.290 nan 0.000 0.527 285 A N -0.357 122.329 122.820 -0.223 0.000 2.269 285 A HA 0.853 5.177 4.320 0.006 0.000 0.319 285 A C 0.361 177.849 177.584 -0.159 0.000 1.110 285 A CA 0.509 52.402 52.037 -0.240 0.000 0.847 285 A CB 0.941 19.728 19.000 -0.356 0.000 1.161 285 A HN 0.680 nan 8.150 nan 0.000 0.497 286 T N 1.872 116.344 114.554 -0.136 0.000 2.749 286 T HA 0.519 4.872 4.350 0.006 0.000 0.287 286 T C 0.299 174.774 174.700 -0.375 0.000 0.970 286 T CA -0.022 61.946 62.100 -0.219 0.000 0.980 286 T CB 0.604 69.395 68.868 -0.128 0.000 0.924 286 T HN 0.860 nan 8.240 nan 0.000 0.456 287 T N 1.645 115.922 114.554 -0.463 0.000 2.875 287 T HA 0.606 4.960 4.350 0.006 0.000 0.284 287 T C -0.628 173.577 174.700 -0.826 0.000 0.995 287 T CA -0.826 60.992 62.100 -0.471 0.000 1.060 287 T CB 1.007 69.742 68.868 -0.222 0.000 0.967 287 T HN 0.579 nan 8.240 nan 0.000 0.476 288 H N 0.825 119.565 119.070 -0.550 0.000 2.977 288 H HA 0.692 5.251 4.556 0.006 0.000 0.350 288 H C -0.667 174.289 175.328 -0.620 0.000 1.238 288 H CA -0.889 54.759 56.048 -0.665 0.000 1.124 288 H CB 2.373 31.453 29.762 -1.137 0.000 1.866 288 H HN 0.717 nan 8.280 nan 0.000 0.550 289 R N 0.994 121.340 120.500 -0.258 0.000 2.566 289 R HA 0.286 4.629 4.340 0.006 0.000 0.271 289 R C -1.595 174.665 176.300 -0.068 0.000 1.071 289 R CA -0.626 55.367 56.100 -0.180 0.000 0.915 289 R CB 1.297 31.540 30.300 -0.096 0.000 1.228 289 R HN 0.227 nan 8.270 nan 0.000 0.449 290 F N 4.921 124.967 119.950 0.160 0.000 2.438 290 F HA 0.222 4.753 4.527 0.006 0.000 0.360 290 F C 1.825 177.656 175.800 0.051 0.000 1.118 290 F CA -0.489 57.583 58.000 0.119 0.000 1.164 290 F CB 1.103 40.151 39.000 0.081 0.000 1.131 290 F HN 0.572 nan 8.300 nan 0.000 0.527 291 R N 1.006 121.637 120.500 0.218 0.000 2.075 291 R HA -0.112 4.232 4.340 0.006 0.000 0.232 291 R C 0.868 177.240 176.300 0.119 0.000 1.126 291 R CA 1.772 57.948 56.100 0.128 0.000 0.963 291 R CB -0.308 30.046 30.300 0.089 0.000 0.858 291 R HN 0.414 nan 8.270 nan 0.000 0.435 292 D N 1.132 121.605 120.400 0.121 0.000 2.084 292 D HA -0.138 4.506 4.640 0.006 0.000 0.196 292 D C 2.034 178.409 176.300 0.124 0.000 0.985 292 D CA 1.396 55.443 54.000 0.079 0.000 0.826 292 D CB -0.173 40.646 40.800 0.032 0.000 0.978 292 D HN 0.481 nan 8.370 nan 0.000 0.456 293 Q N 0.066 119.921 119.800 0.092 0.000 2.378 293 Q HA -0.002 4.341 4.340 0.006 0.000 0.205 293 Q C 0.014 176.031 176.000 0.029 0.000 0.954 293 Q CA 0.100 55.917 55.803 0.022 0.000 0.901 293 Q CB 0.132 28.797 28.738 -0.122 0.000 0.981 293 Q HN 0.276 nan 8.270 nan 0.000 0.483 294 Q N -0.373 119.487 119.800 0.101 0.000 2.463 294 Q HA -0.151 4.193 4.340 0.006 0.000 0.299 294 Q C -1.103 174.867 176.000 -0.050 0.000 1.353 294 Q CA 0.493 56.329 55.803 0.055 0.000 0.828 294 Q CB -2.017 26.780 28.738 0.098 0.000 1.157 294 Q HN 0.296 nan 8.270 nan 0.000 0.436 295 V N -4.065 115.813 119.914 -0.060 0.000 2.971 295 V HA 0.876 5.000 4.120 0.006 0.000 0.309 295 V C -2.622 173.409 176.094 -0.104 0.000 1.130 295 V CA -2.154 60.016 62.300 -0.217 0.000 0.964 295 V CB 2.458 33.869 31.823 -0.686 0.000 1.029 295 V HN -0.018 nan 8.190 nan 0.000 0.427 296 P HA 0.659 nan 4.420 nan 0.000 0.286 296 P C -1.943 175.275 177.300 -0.136 0.000 1.292 296 P CA -0.429 62.513 63.100 -0.262 0.000 0.842 296 P CB 1.788 33.210 31.700 -0.464 0.000 1.207 297 Y N -2.905 117.240 120.300 -0.259 0.000 2.592 297 Y HA 0.791 5.344 4.550 0.005 0.000 0.334 297 Y C -2.017 173.817 175.900 -0.110 0.000 1.136 297 Y CA -1.434 56.519 58.100 -0.245 0.000 1.042 297 Y CB 0.566 38.637 38.460 -0.648 0.000 1.325 297 Y HN 0.655 nan 8.280 nan 0.000 0.457 298 A N 1.316 124.092 122.820 -0.074 0.000 2.469 298 A HA 0.958 5.282 4.320 0.006 0.000 0.299 298 A C -1.174 176.430 177.584 0.033 0.000 1.098 298 A CA -0.715 51.295 52.037 -0.046 0.000 0.737 298 A CB 1.754 20.822 19.000 0.113 0.000 1.312 298 A HN 0.909 nan 8.150 nan 0.000 0.414 299 T N 0.751 115.388 114.554 0.138 0.000 2.903 299 T HA 0.713 5.067 4.350 0.006 0.000 0.299 299 T C -0.924 173.877 174.700 0.169 0.000 1.093 299 T CA -0.747 61.511 62.100 0.263 0.000 1.002 299 T CB 1.755 70.829 68.868 0.344 0.000 1.127 299 T HN 0.738 nan 8.240 nan 0.000 0.488 300 K N 1.046 121.565 120.400 0.198 0.000 2.575 300 K HA 0.496 4.820 4.320 0.006 0.000 0.255 300 K C 0.608 177.268 176.600 0.100 0.000 0.953 300 K CA 0.164 56.456 56.287 0.009 0.000 0.840 300 K CB 1.203 33.492 32.500 -0.350 0.000 1.303 300 K HN 0.947 nan 8.250 nan 0.000 0.438 301 G N 3.903 112.745 108.800 0.071 0.000 2.629 301 G HA2 -0.407 3.557 3.960 0.006 0.000 0.313 301 G HA3 -0.407 3.557 3.960 0.006 0.000 0.313 301 G C 0.145 175.127 174.900 0.136 0.000 1.217 301 G CA 0.733 45.886 45.100 0.088 0.000 0.994 301 G HN 0.882 nan 8.290 nan 0.000 0.549 302 N N 0.977 119.765 118.700 0.146 0.000 2.238 302 N HA 0.179 4.923 4.740 0.006 0.000 0.222 302 N C 0.119 175.763 175.510 0.223 0.000 1.133 302 N CA 0.328 53.476 53.050 0.164 0.000 0.854 302 N CB 0.539 39.098 38.487 0.119 0.000 1.041 302 N HN 0.556 nan 8.380 nan 0.000 0.510 303 Q N 0.401 120.370 119.800 0.281 0.000 2.271 303 Q HA 0.265 4.609 4.340 0.006 0.000 0.258 303 Q C -1.474 174.804 176.000 0.463 0.000 0.936 303 Q CA -0.231 55.781 55.803 0.349 0.000 0.909 303 Q CB 1.810 30.790 28.738 0.403 0.000 1.253 303 Q HN 0.422 nan 8.270 nan 0.000 0.440 304 W N 3.231 124.663 121.300 0.220 0.000 2.619 304 W HA 0.544 5.207 4.660 0.005 0.000 0.327 304 W C -1.381 175.256 176.519 0.196 0.000 1.027 304 W CA -0.538 56.958 57.345 0.252 0.000 1.233 304 W CB 1.202 30.799 29.460 0.227 0.000 1.370 304 W HN 0.274 nan 8.180 nan 0.000 0.453 305 V N 5.515 125.336 119.914 -0.155 0.000 2.540 305 V HA 0.754 4.878 4.120 0.006 0.000 0.302 305 V C -0.059 175.895 176.094 -0.233 0.000 1.035 305 V CA -1.006 61.185 62.300 -0.182 0.000 0.873 305 V CB 1.236 32.786 31.823 -0.456 0.000 0.992 305 V HN 0.655 nan 8.190 nan 0.000 0.428 306 A N 5.335 128.151 122.820 -0.006 0.000 2.260 306 A HA 0.907 5.231 4.320 0.006 0.000 0.314 306 A C -0.862 176.824 177.584 0.169 0.000 1.257 306 A CA -0.333 51.656 52.037 -0.080 0.000 0.871 306 A CB 0.502 19.468 19.000 -0.056 0.000 1.166 306 A HN 1.161 nan 8.150 nan 0.000 0.522 307 Y N -0.336 119.977 120.300 0.022 0.000 2.896 307 Y HA 0.807 5.361 4.550 0.007 0.000 0.317 307 Y C -1.381 174.640 175.900 0.202 0.000 1.444 307 Y CA -1.862 56.316 58.100 0.131 0.000 1.084 307 Y CB 0.488 38.999 38.460 0.085 0.000 1.382 307 Y HN 0.459 nan 8.280 nan 0.000 0.471 308 D N 0.522 120.980 120.400 0.097 0.000 2.646 308 D HA 0.419 5.063 4.640 0.006 0.000 0.245 308 D C -1.491 174.818 176.300 0.016 0.000 1.099 308 D CA -0.423 53.539 54.000 -0.064 0.000 0.849 308 D CB 1.802 42.569 40.800 -0.055 0.000 1.448 308 D HN 0.648 nan 8.370 nan 0.000 0.489 309 D N -0.052 120.316 120.400 -0.053 0.000 2.650 309 D HA 0.170 4.814 4.640 0.006 0.000 0.255 309 D C 0.835 177.106 176.300 -0.048 0.000 1.135 309 D CA -0.550 53.475 54.000 0.042 0.000 1.099 309 D CB 0.519 41.438 40.800 0.197 0.000 1.273 309 D HN 0.200 nan 8.370 nan 0.000 0.628 310 Q N -0.720 119.079 119.800 -0.003 0.000 2.112 310 Q HA -0.243 4.101 4.340 0.006 0.000 0.206 310 Q C 1.696 177.692 176.000 -0.006 0.000 0.987 310 Q CA 2.115 57.914 55.803 -0.007 0.000 0.858 310 Q CB -0.117 28.644 28.738 0.038 0.000 0.905 310 Q HN 0.701 nan 8.270 nan 0.000 0.420 311 E N 0.589 120.790 120.200 0.002 0.000 2.047 311 E HA -0.185 4.169 4.350 0.006 0.000 0.191 311 E C 2.020 178.607 176.600 -0.021 0.000 0.987 311 E CA 1.808 58.205 56.400 -0.004 0.000 0.799 311 E CB -0.142 29.557 29.700 -0.001 0.000 0.752 311 E HN 0.286 nan 8.360 nan 0.000 0.449 312 S N -0.258 115.413 115.700 -0.048 0.000 2.382 312 S HA -0.114 4.360 4.470 0.006 0.000 0.228 312 S C 2.156 176.724 174.600 -0.054 0.000 1.027 312 S CA 1.114 59.273 58.200 -0.068 0.000 0.991 312 S CB -0.518 62.612 63.200 -0.118 0.000 0.823 312 S HN 0.173 nan 8.310 nan 0.000 0.469 313 V N 2.118 122.003 119.914 -0.049 0.000 2.427 313 V HA -0.099 4.025 4.120 0.006 0.000 0.248 313 V C 2.666 178.752 176.094 -0.013 0.000 1.051 313 V CA 1.894 64.174 62.300 -0.034 0.000 1.048 313 V CB -0.552 31.241 31.823 -0.049 0.000 0.666 313 V HN 0.520 nan 8.190 nan 0.000 0.456 314 K N -0.207 120.187 120.400 -0.009 0.000 2.097 314 K HA -0.135 4.189 4.320 0.006 0.000 0.205 314 K C 2.103 178.710 176.600 0.012 0.000 1.050 314 K CA 1.168 57.456 56.287 0.001 0.000 0.938 314 K CB -0.283 32.220 32.500 0.006 0.000 0.718 314 K HN 0.417 nan 8.250 nan 0.000 0.442 315 N N 1.469 120.177 118.700 0.014 0.000 2.120 315 N HA -0.155 4.589 4.740 0.006 0.000 0.188 315 N C 1.453 176.992 175.510 0.049 0.000 1.024 315 N CA 1.308 54.380 53.050 0.036 0.000 0.852 315 N CB 0.161 38.664 38.487 0.026 0.000 1.003 315 N HN 0.164 nan 8.380 nan 0.000 0.424 316 K N 0.504 120.910 120.400 0.011 0.000 2.097 316 K HA -0.019 4.305 4.320 0.006 0.000 0.205 316 K C 2.084 178.739 176.600 0.091 0.000 1.050 316 K CA 1.050 57.353 56.287 0.026 0.000 0.938 316 K CB -0.068 32.427 32.500 -0.009 0.000 0.718 316 K HN 0.152 nan 8.250 nan 0.000 0.442 317 A N 1.652 124.496 122.820 0.040 0.000 1.902 317 A HA -0.163 4.161 4.320 0.006 0.000 0.217 317 A C 2.010 179.585 177.584 -0.016 0.000 1.181 317 A CA 1.220 53.257 52.037 0.000 0.000 0.623 317 A CB -0.331 18.652 19.000 -0.029 0.000 0.818 317 A HN 0.199 nan 8.150 nan 0.000 0.443 318 R N -2.174 118.339 120.500 0.022 0.000 2.092 318 R HA -0.136 4.207 4.340 0.006 0.000 0.231 318 R C 2.147 178.480 176.300 0.055 0.000 1.119 318 R CA 1.581 57.694 56.100 0.022 0.000 0.970 318 R CB -0.529 29.803 30.300 0.053 0.000 0.864 318 R HN 0.714 nan 8.270 nan 0.000 0.440 319 Y N 2.647 122.947 120.300 -0.000 0.000 2.145 319 Y HA -0.192 4.362 4.550 0.007 0.000 0.286 319 Y C 2.133 178.041 175.900 0.014 0.000 1.145 319 Y CA 1.461 59.574 58.100 0.022 0.000 1.148 319 Y CB -0.210 38.241 38.460 -0.015 0.000 0.981 319 Y HN -0.023 nan 8.280 nan 0.000 0.507 320 L N 0.448 121.660 121.223 -0.017 0.000 2.201 320 L HA -0.111 4.233 4.340 0.006 0.000 0.212 320 L C 2.048 178.854 176.870 -0.107 0.000 1.105 320 L CA 2.087 56.870 54.840 -0.095 0.000 0.775 320 L CB -1.461 40.630 42.059 0.054 0.000 0.913 320 L HN 0.304 nan 8.230 nan 0.000 0.440 321 K N 0.964 121.292 120.400 -0.120 0.000 2.025 321 K HA -0.176 4.147 4.320 0.006 0.000 0.207 321 K C 1.683 178.263 176.600 -0.033 0.000 1.049 321 K CA 1.391 57.616 56.287 -0.104 0.000 0.933 321 K CB -0.117 32.265 32.500 -0.197 0.000 0.714 321 K HN 0.406 nan 8.250 nan 0.000 0.438 322 N N 1.123 119.769 118.700 -0.090 0.000 2.309 322 N HA -0.098 4.645 4.740 0.006 0.000 0.182 322 N C 1.370 176.807 175.510 -0.122 0.000 1.018 322 N CA 0.794 53.795 53.050 -0.082 0.000 0.876 322 N CB -0.059 38.386 38.487 -0.071 0.000 0.972 322 N HN 0.247 nan 8.380 nan 0.000 0.434 323 R N 0.778 121.147 120.500 -0.219 0.000 2.334 323 R HA 0.152 4.496 4.340 0.006 0.000 0.220 323 R C -0.151 176.106 176.300 -0.071 0.000 0.917 323 R CA -0.022 55.964 56.100 -0.191 0.000 1.073 323 R CB 0.186 30.281 30.300 -0.342 0.000 1.056 323 R HN 0.230 nan 8.270 nan 0.000 0.506 324 Q N 0.664 120.459 119.800 -0.009 0.000 2.453 324 Q HA -0.194 4.149 4.340 0.006 0.000 0.294 324 Q C -0.592 175.450 176.000 0.070 0.000 1.295 324 Q CA 0.453 56.293 55.803 0.061 0.000 0.853 324 Q CB -1.564 27.187 28.738 0.023 0.000 1.193 324 Q HN 0.392 nan 8.270 nan 0.000 0.461 325 L N -1.172 120.105 121.223 0.090 0.000 2.468 325 L HA 0.321 4.665 4.340 0.006 0.000 0.254 325 L C 1.705 178.666 176.870 0.150 0.000 1.171 325 L CA 0.438 55.332 54.840 0.090 0.000 0.809 325 L CB 0.185 42.288 42.059 0.073 0.000 1.155 325 L HN 0.302 nan 8.230 nan 0.000 0.473 326 A N 0.678 123.557 122.820 0.098 0.000 1.969 326 A HA 0.278 4.601 4.320 0.006 0.000 0.218 326 A C 0.948 178.622 177.584 0.150 0.000 1.169 326 A CA 1.510 53.592 52.037 0.074 0.000 0.635 326 A CB -0.369 18.647 19.000 0.027 0.000 0.810 326 A HN 0.982 nan 8.150 nan 0.000 0.445 327 G N -3.087 105.805 108.800 0.153 0.000 2.367 327 G HA2 0.579 4.543 3.960 0.006 0.000 0.272 327 G HA3 0.579 4.543 3.960 0.006 0.000 0.272 327 G C -0.987 173.958 174.900 0.074 0.000 1.271 327 G CA -0.067 45.118 45.100 0.142 0.000 0.893 327 G HN 1.203 nan 8.290 nan 0.000 0.485 328 A N -0.426 122.425 122.820 0.052 0.000 2.380 328 A HA 0.869 5.192 4.320 0.006 0.000 0.315 328 A C -0.336 177.305 177.584 0.094 0.000 1.101 328 A CA -0.527 51.557 52.037 0.078 0.000 0.771 328 A CB 1.903 20.941 19.000 0.064 0.000 1.287 328 A HN 1.370 nan 8.150 nan 0.000 0.436 329 M N 2.322 122.026 119.600 0.173 0.000 2.393 329 M HA 0.601 5.085 4.480 0.006 0.000 0.316 329 M C -2.078 174.412 176.300 0.316 0.000 1.087 329 M CA -0.564 54.890 55.300 0.257 0.000 0.937 329 M CB 1.551 34.366 32.600 0.360 0.000 1.668 329 M HN 0.395 nan 8.290 nan 0.000 0.438 330 V N 5.261 125.372 119.914 0.328 0.000 2.409 330 V HA 0.357 4.481 4.120 0.006 0.000 0.291 330 V C -0.865 175.479 176.094 0.415 0.000 1.020 330 V CA -0.710 61.772 62.300 0.303 0.000 0.848 330 V CB 1.891 33.819 31.823 0.176 0.000 0.990 330 V HN 0.892 nan 8.190 nan 0.000 0.430 331 W N 6.459 127.883 121.300 0.208 0.000 2.387 331 W HA 0.569 5.232 4.660 0.006 0.000 0.310 331 W C 0.261 176.868 176.519 0.147 0.000 1.181 331 W CA 0.053 57.499 57.345 0.169 0.000 1.333 331 W CB 0.904 30.399 29.460 0.058 0.000 1.286 331 W HN 0.972 nan 8.180 nan 0.000 0.455 332 A N 5.727 128.188 122.820 -0.599 0.000 1.937 332 A HA -0.249 4.075 4.320 0.006 0.000 0.245 332 A C 0.351 177.847 177.584 -0.147 0.000 1.310 332 A CA 0.371 52.053 52.037 -0.592 0.000 0.668 332 A CB -1.563 16.978 19.000 -0.766 0.000 1.247 332 A HN 0.843 nan 8.150 nan 0.000 0.260 333 L N 0.752 121.942 121.223 -0.055 0.000 2.191 333 L HA -0.174 4.170 4.340 0.006 0.000 0.212 333 L C 2.233 179.236 176.870 0.222 0.000 1.103 333 L CA 2.121 57.070 54.840 0.182 0.000 0.769 333 L CB -0.340 41.813 42.059 0.157 0.000 0.908 333 L HN 0.996 nan 8.230 nan 0.000 0.438 334 D N -0.672 119.703 120.400 -0.042 0.000 2.371 334 D HA -0.142 4.501 4.640 0.006 0.000 0.221 334 D C 1.793 178.172 176.300 0.133 0.000 0.986 334 D CA 0.708 54.624 54.000 -0.140 0.000 0.899 334 D CB -0.082 40.485 40.800 -0.387 0.000 0.902 334 D HN 0.317 nan 8.370 nan 0.000 0.530 335 L N -0.662 120.635 121.223 0.122 0.000 2.616 335 L HA 0.211 4.554 4.340 0.006 0.000 0.229 335 L C 0.881 177.907 176.870 0.260 0.000 1.110 335 L CA -0.267 54.666 54.840 0.156 0.000 0.884 335 L CB 0.040 42.155 42.059 0.092 0.000 1.115 335 L HN 0.044 nan 8.230 nan 0.000 0.481 336 D N 0.322 120.923 120.400 0.335 0.000 2.411 336 D HA -0.024 4.620 4.640 0.006 0.000 0.251 336 D C -0.263 176.262 176.300 0.375 0.000 1.201 336 D CA -0.220 53.993 54.000 0.357 0.000 0.996 336 D CB 1.068 42.098 40.800 0.383 0.000 1.101 336 D HN -0.161 nan 8.370 nan 0.000 0.504 337 D N 0.921 121.486 120.400 0.276 0.000 2.545 337 D HA -0.019 4.625 4.640 0.006 0.000 0.227 337 D C 1.070 177.189 176.300 -0.300 0.000 1.150 337 D CA -0.320 53.687 54.000 0.013 0.000 1.046 337 D CB -0.979 39.879 40.800 0.096 0.000 1.098 337 D HN 0.338 nan 8.370 nan 0.000 0.502 338 F N 0.952 120.616 119.950 -0.477 0.000 2.333 338 F HA 0.017 4.548 4.527 0.006 0.000 0.300 338 F C 1.719 177.135 175.800 -0.639 0.000 1.083 338 F CA 0.544 57.920 58.000 -1.041 0.000 1.395 338 F CB -0.289 38.291 39.000 -0.700 0.000 1.056 338 F HN 0.057 nan 8.300 nan 0.000 0.529 339 R N 0.569 120.541 120.500 -0.880 0.000 2.173 339 R HA 0.231 4.575 4.340 0.006 0.000 0.208 339 R C 1.569 177.710 176.300 -0.264 0.000 1.035 339 R CA 0.618 56.421 56.100 -0.495 0.000 1.004 339 R CB -0.437 29.532 30.300 -0.552 0.000 0.917 339 R HN 0.495 nan 8.270 nan 0.000 0.462 340 G N 1.377 110.036 108.800 -0.234 0.000 2.198 340 G HA2 -0.260 3.703 3.960 0.006 0.000 0.257 340 G HA3 -0.260 3.703 3.960 0.006 0.000 0.257 340 G C 0.494 175.364 174.900 -0.050 0.000 1.042 340 G CA 0.748 45.796 45.100 -0.087 0.000 0.791 340 G HN 0.463 nan 8.290 nan 0.000 0.502 341 T N -4.116 110.411 114.554 -0.045 0.000 3.145 341 T HA 0.553 4.907 4.350 0.006 0.000 0.281 341 T C 1.269 175.845 174.700 -0.207 0.000 1.003 341 T CA 0.456 62.476 62.100 -0.134 0.000 0.901 341 T CB -0.014 68.706 68.868 -0.246 0.000 1.112 341 T HN 0.152 nan 8.240 nan 0.000 0.535 342 F N 0.713 120.579 119.950 -0.139 0.000 2.592 342 F HA 0.372 4.902 4.527 0.005 0.000 0.280 342 F C 1.461 177.232 175.800 -0.048 0.000 1.083 342 F CA -0.854 57.094 58.000 -0.086 0.000 1.365 342 F CB 0.292 39.238 39.000 -0.090 0.000 1.100 342 F HN 0.204 nan 8.300 nan 0.000 0.633 343 c N 1.628 120.311 118.600 0.138 0.000 2.687 343 c HA 0.627 5.201 4.570 0.006 0.000 0.490 343 c C 1.594 175.724 174.090 0.068 0.000 1.265 343 c CA -0.317 56.050 56.329 0.062 0.000 1.569 343 c CB -1.685 40.853 42.510 0.047 0.000 2.080 343 c HN 0.854 nan 8.230 nan 0.000 0.618 344 G N 1.960 110.798 108.800 0.063 0.000 2.686 344 G HA2 -0.313 3.651 3.960 0.006 0.000 0.329 344 G HA3 -0.313 3.651 3.960 0.006 0.000 0.329 344 G C 0.389 175.310 174.900 0.036 0.000 1.187 344 G CA 0.527 45.657 45.100 0.050 0.000 0.965 344 G HN 0.881 nan 8.290 nan 0.000 0.549 345 Q N 1.804 121.632 119.800 0.046 0.000 2.658 345 Q HA -0.029 4.314 4.340 0.006 0.000 0.367 345 Q C -0.134 175.886 176.000 0.035 0.000 1.107 345 Q CA 1.276 57.105 55.803 0.042 0.000 1.128 345 Q CB -0.168 28.604 28.738 0.058 0.000 1.099 345 Q HN 0.599 nan 8.270 nan 0.000 0.418 346 N N 2.583 121.295 118.700 0.021 0.000 2.906 346 N HA 0.157 4.901 4.740 0.006 0.000 0.282 346 N C -0.771 174.753 175.510 0.023 0.000 1.293 346 N CA 0.126 53.182 53.050 0.009 0.000 1.059 346 N CB 0.091 38.577 38.487 -0.002 0.000 1.388 346 N HN 0.481 nan 8.380 nan 0.000 0.533 347 L N 0.455 121.703 121.223 0.042 0.000 2.265 347 L HA 0.303 4.647 4.340 0.006 0.000 0.289 347 L C 0.201 177.109 176.870 0.064 0.000 1.033 347 L CA -0.334 54.545 54.840 0.065 0.000 0.814 347 L CB 1.061 43.170 42.059 0.083 0.000 1.203 347 L HN 0.082 nan 8.230 nan 0.000 0.423 348 T N 4.067 118.660 114.554 0.065 0.000 2.907 348 T HA 0.225 4.579 4.350 0.006 0.000 0.298 348 T C 0.109 174.903 174.700 0.158 0.000 1.017 348 T CA 0.220 62.322 62.100 0.003 0.000 1.118 348 T CB -0.076 68.810 68.868 0.030 0.000 0.948 348 T HN 0.435 nan 8.240 nan 0.000 0.531 349 F N 4.155 124.185 119.950 0.132 0.000 2.905 349 F HA -0.126 4.405 4.527 0.007 0.000 0.291 349 F C -1.285 174.577 175.800 0.104 0.000 1.002 349 F CA 0.290 58.369 58.000 0.132 0.000 0.978 349 F CB -1.514 37.554 39.000 0.115 0.000 1.036 349 F HN 0.563 nan 8.300 nan 0.000 0.820 350 P HA -0.187 nan 4.420 nan 0.000 0.216 350 P C 1.786 179.146 177.300 0.099 0.000 1.153 350 P CA 1.335 64.537 63.100 0.170 0.000 0.848 350 P CB 0.350 32.179 31.700 0.215 0.000 0.787 351 L N -0.177 121.070 121.223 0.039 0.000 2.044 351 L HA -0.048 4.295 4.340 0.006 0.000 0.205 351 L C 2.662 179.552 176.870 0.033 0.000 1.075 351 L CA 2.107 56.912 54.840 -0.058 0.000 0.747 351 L CB -2.055 39.880 42.059 -0.208 0.000 0.903 351 L HN -0.026 nan 8.230 nan 0.000 0.435 352 T N -1.455 113.165 114.554 0.111 0.000 2.821 352 T HA -0.129 4.224 4.350 0.006 0.000 0.267 352 T C 2.075 176.817 174.700 0.070 0.000 1.046 352 T CA 1.488 63.642 62.100 0.091 0.000 1.139 352 T CB -0.169 68.755 68.868 0.094 0.000 0.871 352 T HN 0.225 nan 8.240 nan 0.000 0.454 353 S N 1.260 117.026 115.700 0.109 0.000 2.383 353 S HA 0.051 4.525 4.470 0.006 0.000 0.227 353 S C 2.575 177.210 174.600 0.058 0.000 1.026 353 S CA 0.789 59.042 58.200 0.089 0.000 0.981 353 S CB -0.438 62.836 63.200 0.125 0.000 0.818 353 S HN 0.591 nan 8.310 nan 0.000 0.472 354 A N 1.501 124.352 122.820 0.051 0.000 1.902 354 A HA -0.032 4.292 4.320 0.006 0.000 0.217 354 A C 2.032 179.626 177.584 0.017 0.000 1.181 354 A CA 1.119 53.174 52.037 0.030 0.000 0.623 354 A CB -0.655 18.356 19.000 0.019 0.000 0.818 354 A HN 0.485 nan 8.150 nan 0.000 0.443 355 I N -0.596 119.983 120.570 0.016 0.000 2.202 355 I HA -0.249 3.925 4.170 0.006 0.000 0.242 355 I C 2.528 178.643 176.117 -0.003 0.000 1.091 355 I CA 1.792 63.094 61.300 0.004 0.000 1.368 355 I CB -0.248 37.762 38.000 0.016 0.000 1.058 355 I HN 0.355 nan 8.210 nan 0.000 0.410 356 K N 0.881 121.288 120.400 0.012 0.000 2.103 356 K HA -0.233 4.091 4.320 0.006 0.000 0.207 356 K C 1.641 178.248 176.600 0.012 0.000 1.048 356 K CA 1.783 58.080 56.287 0.015 0.000 0.930 356 K CB -0.041 32.475 32.500 0.027 0.000 0.716 356 K HN 0.242 nan 8.250 nan 0.000 0.444 357 D N 0.266 120.675 120.400 0.014 0.000 2.097 357 D HA -0.149 4.495 4.640 0.006 0.000 0.195 357 D C 1.969 178.268 176.300 -0.002 0.000 0.989 357 D CA 1.168 55.176 54.000 0.013 0.000 0.827 357 D CB -0.217 40.595 40.800 0.019 0.000 0.966 357 D HN 0.041 nan 8.370 nan 0.000 0.456 358 V N 0.869 120.772 119.914 -0.018 0.000 2.295 358 V HA -0.211 3.912 4.120 0.006 0.000 0.246 358 V C 2.460 178.501 176.094 -0.089 0.000 1.049 358 V CA 1.037 63.311 62.300 -0.043 0.000 1.024 358 V CB -0.339 31.454 31.823 -0.049 0.000 0.648 358 V HN 0.120 nan 8.190 nan 0.000 0.447 359 L N 0.408 121.560 121.223 -0.117 0.000 2.131 359 L HA -0.085 4.259 4.340 0.006 0.000 0.210 359 L C 2.533 179.385 176.870 -0.030 0.000 1.092 359 L CA 2.102 56.822 54.840 -0.201 0.000 0.759 359 L CB -1.257 40.713 42.059 -0.148 0.000 0.903 359 L HN 0.302 nan 8.230 nan 0.000 0.435 360 A N -1.050 121.778 122.820 0.013 0.000 1.929 360 A HA -0.156 4.167 4.320 0.006 0.000 0.216 360 A C 2.412 180.026 177.584 0.051 0.000 1.176 360 A CA 1.178 53.246 52.037 0.051 0.000 0.628 360 A CB -0.273 18.750 19.000 0.038 0.000 0.816 360 A HN 0.233 nan 8.150 nan 0.000 0.444 361 R N -1.222 119.293 120.500 0.025 0.000 2.057 361 R HA 0.209 4.553 4.340 0.006 0.000 0.229 361 R C 0.286 176.615 176.300 0.049 0.000 1.136 361 R CA 1.456 57.573 56.100 0.029 0.000 0.952 361 R CB -0.338 29.970 30.300 0.013 0.000 0.848 361 R HN 0.379 nan 8.270 nan 0.000 0.430 362 V N 0.000 119.927 119.914 0.022 0.000 2.409 362 V HA 0.000 4.124 4.120 0.006 0.000 0.244 362 V CA 0.000 62.337 62.300 0.062 0.000 1.235 362 V CB 0.000 31.859 31.823 0.060 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556