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 3mmy_1_C DATA FIRST_RESID 4 DATA SEQUENCE FXXXSGFGTS GTSMFXXXXT DNHNPMKDIE VTSSPDDSIG CLSFSPPTLP DATA SEQUENCE GNFLIAGSWA NDVRCWEVQD SGQTIPKAQQ MHTGPVLDVC WSDDGSKVFT DATA SEQUENCE ASCDKTAKMW DLSSNQAIQI AQHDAPVKTI HWIKAPNYSC VMTGSWDKTL DATA SEQUENCE KFWDTRSSNP MMVLQLPERC YCADVIYPMA VVATAERGLI VYQLENQPSE DATA SEQUENCE FRRIESPLKH QHRCVAIFKD KQNKPTGFAL GSIEGRVAIH YINPPNPAKD DATA SEQUENCE NFTFKCHRSN GTNTSAPQDI YAVNGIAFHP VHGTLATVGS DGRFSFWDKD DATA SEQUENCE ARTKLKTSEQ LDQPISACCF NHNGNIFAYA SSYDWSKGHE FYNPQKKNYI DATA SEQUENCE FLRNAAEELK PR 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.803 175.800 0.005 0.000 0.967 4 F CA 0.000 58.003 58.000 0.005 0.000 1.383 4 F CB 0.000 39.004 39.000 0.007 0.000 1.145 9 G N 1.186 109.978 108.800 -0.014 0.000 2.885 9 G HA2 0.224 4.180 3.960 -0.007 0.000 0.685 9 G HA3 0.224 4.180 3.960 -0.007 0.000 0.685 9 G C -0.419 174.561 174.900 0.133 0.000 1.216 9 G CA -0.586 44.480 45.100 -0.056 0.000 0.790 9 G HN 0.864 nan 8.290 nan 0.000 0.631 10 F N 1.967 121.936 119.950 0.032 0.000 2.407 10 F HA 0.312 4.835 4.527 -0.008 0.000 0.299 10 F C 2.349 178.168 175.800 0.033 0.000 1.097 10 F CA 1.424 59.446 58.000 0.037 0.000 1.422 10 F CB -1.013 38.017 39.000 0.050 0.000 1.067 10 F HN 1.849 nan 8.300 nan 0.000 0.539 11 G N 0.108 109.027 108.800 0.199 0.000 2.601 11 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.252 11 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.252 11 G C -0.343 174.629 174.900 0.120 0.000 1.294 11 G CA -0.089 45.082 45.100 0.119 0.000 0.912 11 G HN 0.296 nan 8.290 nan 0.000 0.574 12 T N 0.458 115.058 114.554 0.078 0.000 2.916 12 T HA 0.637 4.982 4.350 -0.007 0.000 0.298 12 T C -0.000 174.723 174.700 0.038 0.000 1.031 12 T CA 0.154 62.288 62.100 0.058 0.000 0.993 12 T CB 1.723 70.615 68.868 0.039 0.000 1.045 12 T HN 0.864 nan 8.240 nan 0.000 0.454 13 S N 1.490 117.207 115.700 0.027 0.000 2.565 13 S HA 0.648 5.114 4.470 -0.007 0.000 0.276 13 S C 0.670 175.270 174.600 0.000 0.000 1.326 13 S CA -0.726 57.481 58.200 0.012 0.000 1.045 13 S CB 0.954 64.154 63.200 0.001 0.000 0.918 13 S HN 0.914 nan 8.310 nan 0.000 0.505 14 G N 1.066 109.865 108.800 -0.003 0.000 2.473 14 G HA2 0.651 4.607 3.960 -0.007 0.000 0.321 14 G HA3 0.651 4.607 3.960 -0.007 0.000 0.321 14 G C -0.504 174.385 174.900 -0.018 0.000 1.200 14 G CA -0.747 44.344 45.100 -0.014 0.000 0.963 14 G HN 0.695 nan 8.290 nan 0.000 0.483 15 T N -2.016 112.519 114.554 -0.031 0.000 2.918 15 T HA 0.614 4.960 4.350 -0.007 0.000 0.286 15 T C 0.509 175.177 174.700 -0.054 0.000 1.026 15 T CA -0.535 61.546 62.100 -0.032 0.000 1.031 15 T CB 1.618 70.467 68.868 -0.032 0.000 1.046 15 T HN 0.645 nan 8.240 nan 0.000 0.479 16 S N 1.051 116.726 115.700 -0.042 0.000 2.558 16 S HA 0.055 4.520 4.470 -0.007 0.000 0.288 16 S C 1.497 175.976 174.600 -0.201 0.000 1.318 16 S CA -0.502 57.654 58.200 -0.073 0.000 1.056 16 S CB -0.274 62.937 63.200 0.019 0.000 0.853 16 S HN 0.722 nan 8.310 nan 0.000 0.505 17 M N 3.466 122.799 119.600 -0.446 0.000 2.446 17 M HA 0.015 4.491 4.480 -0.007 0.000 0.263 17 M C -0.488 175.310 176.300 -0.837 0.000 1.066 17 M CA 1.233 56.061 55.300 -0.787 0.000 1.087 17 M CB -0.137 31.712 32.600 -1.252 0.000 1.406 17 M HN 0.598 nan 8.290 nan 0.000 0.459 24 D N 1.155 121.595 120.400 0.066 0.000 2.478 24 D HA 0.284 4.920 4.640 -0.007 0.000 0.269 24 D C 0.322 176.667 176.300 0.076 0.000 1.232 24 D CA -0.379 53.670 54.000 0.082 0.000 1.059 24 D CB 0.590 41.458 40.800 0.113 0.000 1.104 24 D HN 0.188 nan 8.370 nan 0.000 0.566 25 N N -1.309 117.438 118.700 0.079 0.000 2.328 25 N HA -0.068 4.668 4.740 -0.007 0.000 0.247 25 N C 1.070 176.598 175.510 0.030 0.000 1.165 25 N CA -0.308 52.757 53.050 0.024 0.000 0.873 25 N CB -0.277 38.221 38.487 0.019 0.000 1.125 25 N HN 0.432 nan 8.380 nan 0.000 0.513 26 H N -1.859 117.191 119.070 -0.034 0.000 2.470 26 H HA 0.109 4.661 4.556 -0.007 0.000 0.289 26 H C -0.266 174.987 175.328 -0.126 0.000 1.033 26 H CA 0.710 56.731 56.048 -0.046 0.000 1.331 26 H CB 0.279 29.982 29.762 -0.099 0.000 1.414 26 H HN 0.100 nan 8.280 nan 0.000 0.545 27 N N 1.413 119.598 118.700 -0.858 0.000 2.711 27 N HA 0.140 4.876 4.740 -0.007 0.000 0.263 27 N C -2.126 173.059 175.510 -0.541 0.000 1.667 27 N CA -1.670 50.816 53.050 -0.941 0.000 0.785 27 N CB 0.992 38.749 38.487 -1.217 0.000 1.231 27 N HN 0.058 nan 8.380 nan 0.000 0.503 28 P HA -0.047 nan 4.420 nan 0.000 0.223 28 P C 1.108 178.299 177.300 -0.181 0.000 1.151 28 P CA 0.727 63.699 63.100 -0.213 0.000 0.787 28 P CB 0.302 31.907 31.700 -0.159 0.000 0.788 29 M N -0.870 118.618 119.600 -0.186 0.000 2.595 29 M HA 0.054 4.530 4.480 -0.007 0.000 0.248 29 M C 0.549 176.794 176.300 -0.092 0.000 1.119 29 M CA 0.346 55.593 55.300 -0.088 0.000 1.079 29 M CB -1.135 31.495 32.600 0.050 0.000 1.472 29 M HN -0.065 nan 8.290 nan 0.000 0.501 30 K N 1.560 121.843 120.400 -0.195 0.000 3.148 30 K HA -0.164 4.152 4.320 -0.007 0.000 0.267 30 K C -0.600 175.938 176.600 -0.103 0.000 0.996 30 K CA 0.350 56.538 56.287 -0.165 0.000 0.737 30 K CB -1.269 31.179 32.500 -0.087 0.000 1.308 30 K HN 0.354 nan 8.250 nan 0.000 0.470 31 D N 0.333 120.639 120.400 -0.158 0.000 2.377 31 D HA 0.136 4.772 4.640 -0.007 0.000 0.245 31 D C 1.019 177.309 176.300 -0.017 0.000 1.196 31 D CA -0.372 53.619 54.000 -0.015 0.000 0.962 31 D CB 0.586 41.434 40.800 0.080 0.000 1.127 31 D HN -0.005 nan 8.370 nan 0.000 0.471 32 I N 1.282 121.840 120.570 -0.020 0.000 2.683 32 I HA -0.103 4.063 4.170 -0.007 0.000 0.286 32 I C 0.808 176.934 176.117 0.014 0.000 1.175 32 I CA 0.761 61.984 61.300 -0.128 0.000 1.429 32 I CB -0.175 37.513 38.000 -0.520 0.000 1.371 32 I HN 0.152 nan 8.210 nan 0.000 0.569 33 E N 5.138 125.357 120.200 0.033 0.000 2.156 33 E HA 0.308 4.654 4.350 -0.007 0.000 0.279 33 E C -0.721 175.822 176.600 -0.095 0.000 0.965 33 E CA -0.757 55.680 56.400 0.061 0.000 0.789 33 E CB 2.037 31.846 29.700 0.182 0.000 1.098 33 E HN 0.278 nan 8.360 nan 0.000 0.397 34 V N 3.171 122.945 119.914 -0.235 0.000 2.599 34 V HA -0.049 4.066 4.120 -0.007 0.000 0.300 34 V C 0.855 176.828 176.094 -0.201 0.000 1.034 34 V CA 0.339 62.421 62.300 -0.364 0.000 1.115 34 V CB 1.015 32.389 31.823 -0.748 0.000 0.934 34 V HN 0.699 nan 8.190 nan 0.000 0.485 35 T N 3.959 118.467 114.554 -0.077 0.000 2.930 35 T HA 0.160 4.506 4.350 -0.007 0.000 0.306 35 T C 0.610 175.445 174.700 0.226 0.000 1.045 35 T CA 0.529 62.673 62.100 0.074 0.000 1.134 35 T CB 0.088 69.022 68.868 0.109 0.000 0.961 35 T HN 1.130 nan 8.240 nan 0.000 0.545 36 S N 2.530 118.338 115.700 0.180 0.000 3.667 36 S HA -0.133 4.333 4.470 -0.007 0.000 0.405 36 S C 0.381 175.178 174.600 0.328 0.000 0.913 36 S CA 0.508 58.839 58.200 0.219 0.000 1.288 36 S CB -1.906 61.427 63.200 0.223 0.000 0.905 36 S HN 1.206 nan 8.310 nan 0.000 0.550 37 S N 0.603 116.400 115.700 0.161 0.000 2.603 37 S HA 0.610 5.076 4.470 -0.007 0.000 0.268 37 S C -2.035 172.657 174.600 0.154 0.000 1.317 37 S CA -1.390 56.895 58.200 0.140 0.000 1.012 37 S CB 0.195 63.336 63.200 -0.098 0.000 0.926 37 S HN 0.225 nan 8.310 nan 0.000 0.539 38 P HA 0.158 nan 4.420 nan 0.000 0.268 38 P C -0.164 177.171 177.300 0.058 0.000 1.208 38 P CA -0.104 63.074 63.100 0.130 0.000 0.777 38 P CB 0.266 32.056 31.700 0.151 0.000 0.875 39 D N -0.217 120.217 120.400 0.056 0.000 2.340 39 D HA 0.044 4.680 4.640 -0.007 0.000 0.220 39 D C 0.199 176.548 176.300 0.082 0.000 1.039 39 D CA 1.090 55.115 54.000 0.043 0.000 0.866 39 D CB 0.126 40.947 40.800 0.035 0.000 0.913 39 D HN 0.337 nan 8.370 nan 0.000 0.523 40 D N -1.283 119.190 120.400 0.121 0.000 2.610 40 D HA 0.203 4.839 4.640 -0.007 0.000 0.271 40 D C -0.698 175.725 176.300 0.207 0.000 1.174 40 D CA -0.574 53.543 54.000 0.196 0.000 0.949 40 D CB 1.587 42.533 40.800 0.243 0.000 1.430 40 D HN -0.329 nan 8.370 nan 0.000 0.467 41 S N 0.205 116.054 115.700 0.249 0.000 2.561 41 S HA 0.110 4.576 4.470 -0.007 0.000 0.294 41 S C 0.406 175.169 174.600 0.271 0.000 1.294 41 S CA 0.031 58.358 58.200 0.212 0.000 1.055 41 S CB -0.077 63.182 63.200 0.098 0.000 0.819 41 S HN 0.224 nan 8.310 nan 0.000 0.503 42 I N 2.517 123.206 120.570 0.198 0.000 2.325 42 I HA 0.284 4.450 4.170 -0.007 0.000 0.291 42 I C 1.419 177.666 176.117 0.218 0.000 1.019 42 I CA -0.127 61.284 61.300 0.185 0.000 1.302 42 I CB 1.151 39.211 38.000 0.100 0.000 1.401 42 I HN 0.832 nan 8.210 nan 0.000 0.485 43 G N 5.286 114.235 108.800 0.247 0.000 2.545 43 G HA2 0.078 4.033 3.960 -0.007 0.000 0.212 43 G HA3 0.078 4.033 3.960 -0.007 0.000 0.212 43 G C 0.255 175.237 174.900 0.136 0.000 1.144 43 G CA 0.452 45.697 45.100 0.242 0.000 0.813 43 G HN 0.698 nan 8.290 nan 0.000 0.531 44 C N -1.309 118.048 119.300 0.096 0.000 3.082 44 C HA 0.833 5.289 4.460 -0.007 0.000 0.324 44 C C -0.939 174.097 174.990 0.077 0.000 1.210 44 C CA -1.670 57.395 59.018 0.079 0.000 1.366 44 C CB 0.872 28.640 27.740 0.047 0.000 1.756 44 C HN 0.122 nan 8.230 nan 0.000 0.485 45 L N 2.062 123.333 121.223 0.079 0.000 2.401 45 L HA 0.842 5.178 4.340 -0.007 0.000 0.266 45 L C -0.153 176.788 176.870 0.118 0.000 0.991 45 L CA -0.211 54.667 54.840 0.062 0.000 0.818 45 L CB 2.001 44.057 42.059 -0.005 0.000 1.321 45 L HN 0.927 nan 8.230 nan 0.000 0.413 46 S N 1.516 117.306 115.700 0.150 0.000 2.603 46 S HA 0.628 5.094 4.470 -0.007 0.000 0.274 46 S C -1.318 173.509 174.600 0.378 0.000 1.168 46 S CA -0.418 57.965 58.200 0.304 0.000 0.963 46 S CB 0.834 64.269 63.200 0.391 0.000 1.078 46 S HN 0.371 nan 8.310 nan 0.000 0.477 47 F N 3.213 123.334 119.950 0.284 0.000 2.379 47 F HA 0.424 4.947 4.527 -0.007 0.000 0.332 47 F C 1.312 176.922 175.800 -0.316 0.000 1.096 47 F CA -0.257 57.816 58.000 0.121 0.000 1.105 47 F CB 1.552 40.602 39.000 0.082 0.000 1.189 47 F HN 0.687 nan 8.300 nan 0.000 0.515 48 S N 3.974 119.374 115.700 -0.500 0.000 2.559 48 S HA 0.168 4.634 4.470 -0.007 0.000 0.282 48 S C -2.511 171.764 174.600 -0.541 0.000 1.336 48 S CA -1.223 56.156 58.200 -1.369 0.000 1.037 48 S CB 0.085 62.660 63.200 -1.043 0.000 0.853 48 S HN 0.327 nan 8.310 nan 0.000 0.523 49 P HA 0.258 nan 4.420 nan 0.000 0.274 49 P C -2.023 175.113 177.300 -0.273 0.000 1.246 49 P CA -1.843 61.139 63.100 -0.198 0.000 0.795 49 P CB -0.146 31.496 31.700 -0.097 0.000 1.006 50 P HA -0.116 nan 4.420 nan 0.000 0.228 50 P C 1.258 178.339 177.300 -0.364 0.000 1.151 50 P CA 1.424 64.116 63.100 -0.681 0.000 0.770 50 P CB -0.732 30.707 31.700 -0.435 0.000 0.786 51 T N -3.105 111.327 114.554 -0.204 0.000 2.995 51 T HA 0.012 4.358 4.350 -0.007 0.000 0.269 51 T C 0.997 175.632 174.700 -0.108 0.000 1.091 51 T CA 0.285 62.313 62.100 -0.120 0.000 1.128 51 T CB -0.523 68.305 68.868 -0.066 0.000 0.891 51 T HN 0.029 nan 8.240 nan 0.000 0.492 52 L N 3.359 124.503 121.223 -0.132 0.000 2.276 52 L HA 0.381 4.717 4.340 -0.007 0.000 0.286 52 L C -2.128 174.735 176.870 -0.011 0.000 1.061 52 L CA -2.443 52.362 54.840 -0.059 0.000 0.807 52 L CB 1.064 43.086 42.059 -0.062 0.000 1.177 52 L HN 0.070 nan 8.230 nan 0.000 0.429 53 P HA 0.206 nan 4.420 nan 0.000 0.271 53 P C 0.216 177.597 177.300 0.136 0.000 1.216 53 P CA 0.362 63.500 63.100 0.063 0.000 0.771 53 P CB 1.053 32.786 31.700 0.057 0.000 0.864 54 G N 2.882 111.722 108.800 0.067 0.000 2.741 54 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.222 54 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.222 54 G C -1.007 173.873 174.900 -0.033 0.000 1.364 54 G CA -0.730 44.359 45.100 -0.017 0.000 0.866 54 G HN 0.675 nan 8.290 nan 0.000 0.555 55 N N -0.368 118.204 118.700 -0.214 0.000 2.399 55 N HA 0.648 5.384 4.740 -0.007 0.000 0.284 55 N C -1.376 174.017 175.510 -0.195 0.000 1.025 55 N CA -0.238 52.785 53.050 -0.045 0.000 0.885 55 N CB 1.408 39.910 38.487 0.025 0.000 1.339 55 N HN 0.341 nan 8.380 nan 0.000 0.487 56 F N 1.431 121.542 119.950 0.267 0.000 2.507 56 F HA 0.437 4.960 4.527 -0.006 0.000 0.325 56 F C 0.017 175.986 175.800 0.282 0.000 1.116 56 F CA -0.955 57.209 58.000 0.273 0.000 0.930 56 F CB 1.661 40.810 39.000 0.248 0.000 1.146 56 F HN 0.190 nan 8.300 nan 0.000 0.447 57 L N 5.017 126.424 121.223 0.306 0.000 2.317 57 L HA 0.665 5.000 4.340 -0.007 0.000 0.281 57 L C -1.119 175.963 176.870 0.354 0.000 1.024 57 L CA -0.463 54.353 54.840 -0.040 0.000 0.810 57 L CB 0.816 42.606 42.059 -0.447 0.000 1.240 57 L HN 0.352 nan 8.230 nan 0.000 0.427 58 I N 4.369 125.118 120.570 0.298 0.000 2.441 58 I HA 0.724 4.890 4.170 -0.007 0.000 0.295 58 I C -0.079 176.189 176.117 0.252 0.000 0.994 58 I CA -0.651 60.810 61.300 0.268 0.000 1.144 58 I CB 1.276 39.341 38.000 0.108 0.000 1.314 58 I HN 0.770 nan 8.210 nan 0.000 0.445 59 A N 3.975 126.988 122.820 0.322 0.000 2.422 59 A HA 0.850 5.166 4.320 -0.007 0.000 0.302 59 A C -0.203 177.475 177.584 0.155 0.000 1.041 59 A CA -0.503 51.686 52.037 0.252 0.000 0.708 59 A CB 1.711 20.944 19.000 0.387 0.000 1.257 59 A HN 0.826 nan 8.150 nan 0.000 0.414 60 G N 0.419 109.271 108.800 0.086 0.000 2.400 60 G HA2 0.646 4.602 3.960 -0.007 0.000 0.333 60 G HA3 0.646 4.602 3.960 -0.007 0.000 0.333 60 G C -0.124 174.798 174.900 0.035 0.000 1.143 60 G CA 0.236 45.348 45.100 0.019 0.000 0.914 60 G HN 1.665 nan 8.290 nan 0.000 0.480 61 S N -0.227 115.473 115.700 0.001 0.000 2.697 61 S HA 0.393 4.859 4.470 -0.007 0.000 0.289 61 S C -0.448 174.145 174.600 -0.012 0.000 1.149 61 S CA -0.877 57.369 58.200 0.078 0.000 0.850 61 S CB 1.161 64.438 63.200 0.128 0.000 1.151 61 S HN 0.560 nan 8.310 nan 0.000 0.491 62 W N 0.875 122.161 121.300 -0.023 0.000 3.204 62 W HA 0.411 5.067 4.660 -0.006 0.000 0.249 62 W C 1.700 178.200 176.519 -0.032 0.000 1.322 62 W CA 0.266 57.580 57.345 -0.051 0.000 1.593 62 W CB -0.306 29.110 29.460 -0.073 0.000 1.122 62 W HN 0.846 nan 8.180 nan 0.000 0.710 63 A N 0.465 123.350 122.820 0.108 0.000 2.423 63 A HA 0.166 4.482 4.320 -0.007 0.000 0.246 63 A C 0.939 178.512 177.584 -0.019 0.000 1.278 63 A CA 0.313 52.384 52.037 0.057 0.000 0.903 63 A CB -0.347 18.694 19.000 0.067 0.000 0.997 63 A HN 0.257 nan 8.150 nan 0.000 0.510 64 N N 0.161 118.815 118.700 -0.076 0.000 2.984 64 N HA -0.127 4.609 4.740 -0.007 0.000 0.227 64 N C -0.598 174.859 175.510 -0.088 0.000 0.903 64 N CA 1.446 54.432 53.050 -0.107 0.000 0.995 64 N CB -1.601 36.836 38.487 -0.083 0.000 1.065 64 N HN 0.855 nan 8.380 nan 0.000 0.585 65 D N 0.239 120.590 120.400 -0.083 0.000 2.229 65 D HA 0.513 5.149 4.640 -0.007 0.000 0.249 65 D C 0.063 176.305 176.300 -0.097 0.000 1.027 65 D CA -0.467 53.468 54.000 -0.109 0.000 0.923 65 D CB 2.020 42.761 40.800 -0.099 0.000 1.174 65 D HN -0.086 nan 8.370 nan 0.000 0.443 66 V N 1.202 121.023 119.914 -0.155 0.000 2.487 66 V HA 0.464 4.580 4.120 -0.007 0.000 0.298 66 V C 0.218 176.237 176.094 -0.125 0.000 1.028 66 V CA -0.856 61.386 62.300 -0.098 0.000 0.860 66 V CB 1.405 33.171 31.823 -0.094 0.000 0.991 66 V HN 0.452 nan 8.190 nan 0.000 0.427 67 R N 2.307 122.757 120.500 -0.083 0.000 2.778 67 R HA 0.768 5.104 4.340 -0.007 0.000 0.277 67 R C -1.189 174.952 176.300 -0.266 0.000 0.977 67 R CA -0.513 55.403 56.100 -0.306 0.000 0.950 67 R CB 2.145 32.012 30.300 -0.723 0.000 1.165 67 R HN 0.711 nan 8.270 nan 0.000 0.474 68 C N 2.537 121.637 119.300 -0.333 0.000 2.498 68 C HA 0.679 5.135 4.460 -0.007 0.000 0.316 68 C C -1.183 173.678 174.990 -0.215 0.000 1.209 68 C CA -0.461 58.490 59.018 -0.112 0.000 1.518 68 C CB 0.594 28.289 27.740 -0.075 0.000 2.147 68 C HN 0.818 nan 8.230 nan 0.000 0.483 69 W N 3.725 125.120 121.300 0.159 0.000 2.819 69 W HA 0.392 5.049 4.660 -0.005 0.000 0.337 69 W C -0.237 176.397 176.519 0.191 0.000 1.077 69 W CA -0.448 56.980 57.345 0.139 0.000 1.226 69 W CB 1.463 30.957 29.460 0.057 0.000 1.419 69 W HN 0.708 nan 8.180 nan 0.000 0.502 70 E N 1.496 121.906 120.200 0.350 0.000 2.289 70 E HA 0.337 4.683 4.350 -0.007 0.000 0.278 70 E C -1.056 175.566 176.600 0.037 0.000 1.032 70 E CA -0.167 56.231 56.400 -0.002 0.000 0.854 70 E CB 1.355 31.011 29.700 -0.073 0.000 1.046 70 E HN 0.143 nan 8.360 nan 0.000 0.409 71 V N 5.685 125.583 119.914 -0.027 0.000 2.347 71 V HA 0.171 4.287 4.120 -0.007 0.000 0.280 71 V C 0.015 176.131 176.094 0.038 0.000 1.021 71 V CA -0.707 61.642 62.300 0.082 0.000 0.847 71 V CB 1.245 33.222 31.823 0.257 0.000 0.990 71 V HN 0.705 nan 8.190 nan 0.000 0.444 72 Q N 2.245 122.082 119.800 0.063 0.000 2.221 72 Q HA 0.273 4.609 4.340 -0.007 0.000 0.242 72 Q C 0.204 176.302 176.000 0.165 0.000 0.940 72 Q CA -0.822 55.024 55.803 0.070 0.000 0.896 72 Q CB 1.443 30.215 28.738 0.057 0.000 1.226 72 Q HN 0.604 nan 8.270 nan 0.000 0.463 73 D N 0.837 121.314 120.400 0.128 0.000 2.172 73 D HA -0.178 4.458 4.640 -0.007 0.000 0.196 73 D C 1.845 178.304 176.300 0.265 0.000 0.999 73 D CA 2.017 56.104 54.000 0.144 0.000 0.856 73 D CB -0.147 40.692 40.800 0.065 0.000 0.934 73 D HN 0.597 nan 8.370 nan 0.000 0.453 74 S N -1.047 114.785 115.700 0.221 0.000 2.481 74 S HA 0.115 4.581 4.470 -0.007 0.000 0.231 74 S C 1.835 176.589 174.600 0.257 0.000 0.996 74 S CA 1.111 59.443 58.200 0.220 0.000 0.942 74 S CB 0.166 63.436 63.200 0.116 0.000 0.768 74 S HN 0.396 nan 8.310 nan 0.000 0.520 75 G N 0.088 109.006 108.800 0.198 0.000 2.179 75 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.220 75 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.220 75 G C -0.136 174.646 174.900 -0.196 0.000 0.990 75 G CA 0.063 44.952 45.100 -0.351 0.000 0.646 75 G HN 0.622 nan 8.290 nan 0.000 0.517 76 Q N 1.671 121.450 119.800 -0.036 0.000 2.311 76 Q HA 0.453 4.789 4.340 -0.007 0.000 0.272 76 Q C 0.273 176.275 176.000 0.003 0.000 1.012 76 Q CA 1.068 56.864 55.803 -0.011 0.000 0.891 76 Q CB 0.427 29.181 28.738 0.027 0.000 1.201 76 Q HN 0.541 nan 8.270 nan 0.000 0.391 77 T N 1.326 115.887 114.554 0.012 0.000 2.824 77 T HA 0.649 4.995 4.350 -0.007 0.000 0.282 77 T C -0.377 174.417 174.700 0.158 0.000 0.993 77 T CA -0.760 61.379 62.100 0.064 0.000 0.967 77 T CB 0.730 69.579 68.868 -0.032 0.000 0.960 77 T HN 0.392 nan 8.240 nan 0.000 0.441 78 I N 4.369 125.067 120.570 0.214 0.000 2.382 78 I HA 0.385 4.550 4.170 -0.007 0.000 0.285 78 I C -2.483 173.787 176.117 0.255 0.000 1.007 78 I CA -2.561 58.860 61.300 0.203 0.000 1.142 78 I CB 1.875 39.956 38.000 0.134 0.000 1.289 78 I HN 0.399 nan 8.210 nan 0.000 0.453 79 P HA 0.057 nan 4.420 nan 0.000 0.265 79 P C -0.053 177.230 177.300 -0.029 0.000 1.193 79 P CA -0.025 63.044 63.100 -0.052 0.000 0.765 79 P CB 0.823 32.487 31.700 -0.061 0.000 0.823 80 K N 1.458 121.810 120.400 -0.081 0.000 2.403 80 K HA 0.543 4.859 4.320 -0.007 0.000 0.199 80 K C 0.482 177.074 176.600 -0.012 0.000 1.199 80 K CA 0.363 56.655 56.287 0.007 0.000 0.924 80 K CB 0.537 33.091 32.500 0.090 0.000 1.137 80 K HN 0.537 nan 8.250 nan 0.000 0.510 81 A N 1.074 123.876 122.820 -0.029 0.000 2.522 81 A HA 0.488 4.804 4.320 -0.007 0.000 0.294 81 A C -1.823 175.825 177.584 0.107 0.000 1.001 81 A CA -0.755 51.328 52.037 0.077 0.000 0.642 81 A CB 0.885 20.021 19.000 0.227 0.000 1.326 81 A HN 0.094 nan 8.150 nan 0.000 0.435 82 Q N 0.242 120.033 119.800 -0.015 0.000 2.511 82 Q HA 0.837 5.173 4.340 -0.007 0.000 0.289 82 Q C -1.497 174.131 176.000 -0.619 0.000 1.021 82 Q CA -1.039 54.606 55.803 -0.263 0.000 0.785 82 Q CB 1.754 30.344 28.738 -0.247 0.000 1.472 82 Q HN 0.569 nan 8.270 nan 0.000 0.411 83 Q N 0.801 120.079 119.800 -0.869 0.000 2.495 83 Q HA 0.582 4.918 4.340 -0.007 0.000 0.287 83 Q C -1.108 174.570 176.000 -0.536 0.000 1.078 83 Q CA -0.786 54.499 55.803 -0.864 0.000 0.793 83 Q CB 2.550 30.460 28.738 -1.379 0.000 1.459 83 Q HN 0.713 nan 8.270 nan 0.000 0.422 84 M N 1.073 120.405 119.600 -0.447 0.000 2.393 84 M HA 0.427 4.903 4.480 -0.007 0.000 0.316 84 M C -0.314 175.780 176.300 -0.344 0.000 1.087 84 M CA -0.458 54.660 55.300 -0.304 0.000 0.937 84 M CB 1.544 34.008 32.600 -0.227 0.000 1.668 84 M HN 0.514 nan 8.290 nan 0.000 0.438 85 H N 0.679 119.612 119.070 -0.229 0.000 2.580 85 H HA 0.417 4.969 4.556 -0.007 0.000 0.324 85 H C 0.588 175.813 175.328 -0.172 0.000 1.436 85 H CA 0.268 56.194 56.048 -0.203 0.000 1.464 85 H CB 1.536 31.168 29.762 -0.215 0.000 1.752 85 H HN 0.692 nan 8.280 nan 0.000 0.726 86 T N -2.037 112.516 114.554 -0.001 0.000 3.105 86 T HA 0.353 4.699 4.350 -0.007 0.000 0.253 86 T C 0.666 175.324 174.700 -0.070 0.000 1.047 86 T CA -0.018 62.052 62.100 -0.050 0.000 0.944 86 T CB 0.044 68.880 68.868 -0.054 0.000 1.016 86 T HN 0.619 nan 8.240 nan 0.000 0.544 87 G N 1.102 109.840 108.800 -0.103 0.000 2.684 87 G HA2 0.612 4.568 3.960 -0.007 0.000 0.290 87 G HA3 0.612 4.568 3.960 -0.007 0.000 0.290 87 G C -3.369 171.347 174.900 -0.307 0.000 1.425 87 G CA -1.804 43.183 45.100 -0.188 0.000 0.822 87 G HN -0.141 nan 8.290 nan 0.000 0.482 88 P HA 0.119 nan 4.420 nan 0.000 0.263 88 P C 0.024 176.899 177.300 -0.708 0.000 1.175 88 P CA -0.077 62.572 63.100 -0.751 0.000 0.761 88 P CB 0.687 31.477 31.700 -1.517 0.000 0.794 89 V N 5.688 125.260 119.914 -0.569 0.000 2.408 89 V HA 0.077 4.193 4.120 -0.007 0.000 0.267 89 V C 1.539 177.381 176.094 -0.421 0.000 1.047 89 V CA 0.279 62.304 62.300 -0.459 0.000 0.937 89 V CB 0.444 32.108 31.823 -0.266 0.000 0.999 89 V HN 0.508 nan 8.190 nan 0.000 0.472 90 L N 2.301 123.283 121.223 -0.401 0.000 2.463 90 L HA 0.413 4.749 4.340 -0.007 0.000 0.219 90 L C 0.375 177.156 176.870 -0.148 0.000 1.088 90 L CA 0.596 55.270 54.840 -0.277 0.000 0.849 90 L CB 0.269 42.125 42.059 -0.339 0.000 1.012 90 L HN 0.601 nan 8.230 nan 0.000 0.468 91 D N -0.732 119.571 120.400 -0.161 0.000 2.654 91 D HA 0.500 5.136 4.640 -0.007 0.000 0.231 91 D C -1.320 174.932 176.300 -0.079 0.000 1.239 91 D CA -0.162 53.781 54.000 -0.095 0.000 0.790 91 D CB 2.888 43.621 40.800 -0.111 0.000 1.480 91 D HN -0.181 nan 8.370 nan 0.000 0.442 92 V N -0.733 119.164 119.914 -0.028 0.000 3.049 92 V HA 0.928 5.044 4.120 -0.007 0.000 0.309 92 V C -0.162 175.959 176.094 0.046 0.000 1.148 92 V CA -0.842 61.458 62.300 -0.000 0.000 0.990 92 V CB 1.039 32.863 31.823 0.001 0.000 1.039 92 V HN 1.034 nan 8.190 nan 0.000 0.430 93 C N 0.326 119.674 119.300 0.079 0.000 3.314 93 C HA 0.941 5.397 4.460 -0.007 0.000 0.344 93 C C -1.776 173.320 174.990 0.175 0.000 1.461 93 C CA -0.569 58.580 59.018 0.217 0.000 1.249 93 C CB 0.901 28.785 27.740 0.239 0.000 1.632 93 C HN 1.075 nan 8.230 nan 0.000 0.452 94 W N 1.458 122.863 121.300 0.175 0.000 2.719 94 W HA 0.674 5.330 4.660 -0.007 0.000 0.352 94 W C 0.549 177.108 176.519 0.066 0.000 1.085 94 W CA 0.004 57.380 57.345 0.052 0.000 1.187 94 W CB 1.581 31.051 29.460 0.016 0.000 1.417 94 W HN 0.986 nan 8.180 nan 0.000 0.557 95 S N 0.308 116.029 115.700 0.034 0.000 2.593 95 S HA -0.005 4.461 4.470 -0.007 0.000 0.269 95 S C 1.041 175.573 174.600 -0.113 0.000 1.334 95 S CA 0.054 57.972 58.200 -0.470 0.000 1.015 95 S CB 0.957 63.741 63.200 -0.693 0.000 0.912 95 S HN 0.658 nan 8.310 nan 0.000 0.541 96 D N 1.059 121.445 120.400 -0.023 0.000 2.182 96 D HA -0.230 4.406 4.640 -0.007 0.000 0.201 96 D C 0.880 177.226 176.300 0.077 0.000 0.986 96 D CA 1.520 55.633 54.000 0.188 0.000 0.847 96 D CB -0.475 40.531 40.800 0.344 0.000 0.942 96 D HN 0.772 nan 8.370 nan 0.000 0.467 97 D N -0.348 120.067 120.400 0.025 0.000 2.340 97 D HA 0.076 4.712 4.640 -0.007 0.000 0.220 97 D C 1.726 178.012 176.300 -0.024 0.000 1.039 97 D CA 0.839 54.838 54.000 -0.001 0.000 0.866 97 D CB -0.249 40.550 40.800 -0.000 0.000 0.913 97 D HN 0.397 nan 8.370 nan 0.000 0.523 98 G N 0.341 109.144 108.800 0.005 0.000 2.162 98 G HA2 -0.372 3.584 3.960 -0.007 0.000 0.260 98 G HA3 -0.372 3.584 3.960 -0.007 0.000 0.260 98 G C 1.144 176.084 174.900 0.066 0.000 0.976 98 G CA 1.028 46.171 45.100 0.072 0.000 0.655 98 G HN 0.678 nan 8.290 nan 0.000 0.533 99 S N -1.264 114.397 115.700 -0.064 0.000 2.446 99 S HA 0.318 4.784 4.470 -0.007 0.000 0.225 99 S C 0.933 175.361 174.600 -0.287 0.000 1.016 99 S CA 0.969 59.076 58.200 -0.155 0.000 0.943 99 S CB 0.441 63.553 63.200 -0.146 0.000 0.786 99 S HN 0.378 nan 8.310 nan 0.000 0.508 100 K N 1.204 121.382 120.400 -0.369 0.000 2.316 100 K HA 0.650 4.966 4.320 -0.007 0.000 0.251 100 K C -1.458 174.640 176.600 -0.837 0.000 0.934 100 K CA -0.634 55.254 56.287 -0.665 0.000 0.802 100 K CB 2.327 34.299 32.500 -0.880 0.000 1.171 100 K HN 0.039 nan 8.250 nan 0.000 0.426 101 V N 3.520 122.855 119.914 -0.965 0.000 2.417 101 V HA 0.460 4.576 4.120 -0.007 0.000 0.291 101 V C -0.724 174.954 176.094 -0.693 0.000 1.024 101 V CA -0.769 60.978 62.300 -0.921 0.000 0.861 101 V CB 0.730 31.985 31.823 -0.946 0.000 0.985 101 V HN 0.518 nan 8.190 nan 0.000 0.436 102 F N 2.531 122.367 119.950 -0.189 0.000 2.450 102 F HA 0.714 5.237 4.527 -0.007 0.000 0.332 102 F C 0.618 176.381 175.800 -0.062 0.000 1.093 102 F CA -0.489 57.464 58.000 -0.078 0.000 1.003 102 F CB 2.215 41.203 39.000 -0.021 0.000 1.151 102 F HN 0.519 nan 8.300 nan 0.000 0.474 103 T N -0.073 114.571 114.554 0.151 0.000 2.912 103 T HA 0.869 5.215 4.350 -0.007 0.000 0.299 103 T C -1.048 173.651 174.700 -0.002 0.000 1.052 103 T CA -0.932 61.214 62.100 0.076 0.000 0.996 103 T CB 1.759 70.721 68.868 0.156 0.000 1.070 103 T HN 0.858 nan 8.240 nan 0.000 0.465 104 A N 1.605 124.315 122.820 -0.184 0.000 2.356 104 A HA 0.875 5.191 4.320 -0.007 0.000 0.310 104 A C -0.156 177.122 177.584 -0.511 0.000 1.075 104 A CA -0.795 51.064 52.037 -0.296 0.000 0.746 104 A CB 1.756 20.623 19.000 -0.221 0.000 1.221 104 A HN 1.119 nan 8.150 nan 0.000 0.443 105 S N 0.561 115.897 115.700 -0.606 0.000 2.599 105 S HA 0.375 4.841 4.470 -0.007 0.000 0.287 105 S C 0.766 175.056 174.600 -0.516 0.000 1.105 105 S CA -0.284 57.503 58.200 -0.688 0.000 0.899 105 S CB 1.157 63.746 63.200 -1.018 0.000 1.100 105 S HN 0.889 nan 8.310 nan 0.000 0.482 106 C N 2.086 121.072 119.300 -0.523 0.000 2.409 106 C HA -0.031 4.425 4.460 -0.007 0.000 0.288 106 C C 1.887 176.716 174.990 -0.268 0.000 1.395 106 C CA 1.182 59.943 59.018 -0.429 0.000 1.792 106 C CB -1.604 25.878 27.740 -0.431 0.000 1.847 106 C HN 0.966 nan 8.230 nan 0.000 0.534 107 D N 0.156 120.413 120.400 -0.239 0.000 2.371 107 D HA -0.086 4.550 4.640 -0.007 0.000 0.234 107 D C 0.874 177.114 176.300 -0.101 0.000 1.049 107 D CA 0.449 54.370 54.000 -0.131 0.000 0.907 107 D CB -0.598 40.157 40.800 -0.074 0.000 0.891 107 D HN 0.532 nan 8.370 nan 0.000 0.531 108 K N -1.767 118.549 120.400 -0.139 0.000 3.512 108 K HA -0.154 4.162 4.320 -0.007 0.000 0.309 108 K C 0.117 176.690 176.600 -0.043 0.000 1.350 108 K CA 1.233 57.474 56.287 -0.077 0.000 0.960 108 K CB -2.560 29.929 32.500 -0.018 0.000 1.290 108 K HN 0.567 nan 8.250 nan 0.000 0.454 109 T N -2.494 112.010 114.554 -0.083 0.000 2.910 109 T HA 0.846 5.192 4.350 -0.007 0.000 0.287 109 T C -0.701 173.952 174.700 -0.078 0.000 1.050 109 T CA -0.340 61.718 62.100 -0.070 0.000 1.011 109 T CB 2.555 71.399 68.868 -0.039 0.000 1.195 109 T HN 0.347 nan 8.240 nan 0.000 0.540 110 A N 1.080 123.847 122.820 -0.089 0.000 2.414 110 A HA 0.785 5.101 4.320 -0.007 0.000 0.306 110 A C -0.647 176.932 177.584 -0.009 0.000 1.054 110 A CA -0.989 51.024 52.037 -0.040 0.000 0.724 110 A CB 1.361 20.290 19.000 -0.119 0.000 1.267 110 A HN 0.839 nan 8.150 nan 0.000 0.418 111 K N 0.990 121.440 120.400 0.083 0.000 2.221 111 K HA 0.613 4.929 4.320 -0.007 0.000 0.243 111 K C -0.905 175.740 176.600 0.075 0.000 0.968 111 K CA -0.579 55.705 56.287 -0.004 0.000 0.846 111 K CB 2.385 34.789 32.500 -0.160 0.000 1.141 111 K HN 0.778 nan 8.250 nan 0.000 0.434 112 M N 2.426 122.044 119.600 0.030 0.000 2.167 112 M HA 0.277 4.753 4.480 -0.007 0.000 0.333 112 M C -1.849 174.391 176.300 -0.099 0.000 1.030 112 M CA -0.639 54.619 55.300 -0.070 0.000 0.963 112 M CB 0.858 33.486 32.600 0.046 0.000 1.589 112 M HN 0.667 nan 8.290 nan 0.000 0.431 113 W N 6.272 127.313 121.300 -0.432 0.000 2.318 113 W HA 0.389 5.045 4.660 -0.007 0.000 0.315 113 W C -1.418 174.863 176.519 -0.396 0.000 1.033 113 W CA -1.026 56.097 57.345 -0.370 0.000 1.275 113 W CB 0.871 30.110 29.460 -0.368 0.000 1.250 113 W HN 0.674 nan 8.180 nan 0.000 0.421 114 D N 5.135 125.484 120.400 -0.085 0.000 2.365 114 D HA 0.107 4.743 4.640 -0.007 0.000 0.237 114 D C 1.202 177.292 176.300 -0.350 0.000 1.190 114 D CA 0.045 53.896 54.000 -0.249 0.000 0.867 114 D CB 0.940 41.659 40.800 -0.135 0.000 1.050 114 D HN 0.482 nan 8.370 nan 0.000 0.491 115 L N 2.810 123.677 121.223 -0.594 0.000 2.046 115 L HA -0.143 4.193 4.340 -0.007 0.000 0.208 115 L C 2.500 179.169 176.870 -0.334 0.000 1.077 115 L CA 1.199 55.638 54.840 -0.668 0.000 0.747 115 L CB -0.627 40.992 42.059 -0.734 0.000 0.896 115 L HN 0.526 nan 8.230 nan 0.000 0.432 116 S N -0.667 114.884 115.700 -0.248 0.000 2.383 116 S HA -0.163 4.303 4.470 -0.007 0.000 0.227 116 S C 2.009 176.549 174.600 -0.101 0.000 1.026 116 S CA 1.241 59.346 58.200 -0.159 0.000 0.981 116 S CB -0.405 62.716 63.200 -0.132 0.000 0.818 116 S HN 0.502 nan 8.310 nan 0.000 0.472 117 S N 0.810 116.458 115.700 -0.086 0.000 2.575 117 S HA 0.170 4.636 4.470 -0.007 0.000 0.215 117 S C 0.750 175.347 174.600 -0.005 0.000 0.966 117 S CA 0.456 58.630 58.200 -0.044 0.000 0.911 117 S CB -0.830 62.345 63.200 -0.041 0.000 0.780 117 S HN 0.560 nan 8.310 nan 0.000 0.514 118 N N 1.536 120.251 118.700 0.025 0.000 2.721 118 N HA -0.162 4.574 4.740 -0.007 0.000 0.249 118 N C -1.021 174.590 175.510 0.168 0.000 1.072 118 N CA 0.750 53.915 53.050 0.192 0.000 0.710 118 N CB -1.313 37.252 38.487 0.130 0.000 0.993 118 N HN 0.639 nan 8.380 nan 0.000 0.547 119 Q N -0.282 119.596 119.800 0.129 0.000 2.282 119 Q HA 0.706 5.042 4.340 -0.007 0.000 0.260 119 Q C -0.512 175.526 176.000 0.063 0.000 0.964 119 Q CA -0.339 55.487 55.803 0.037 0.000 0.880 119 Q CB 1.913 30.646 28.738 -0.008 0.000 1.286 119 Q HN 0.392 nan 8.270 nan 0.000 0.445 120 A N 3.473 126.240 122.820 -0.087 0.000 2.355 120 A HA 0.821 5.137 4.320 -0.007 0.000 0.317 120 A C -0.447 177.051 177.584 -0.143 0.000 1.094 120 A CA -0.707 51.247 52.037 -0.139 0.000 0.764 120 A CB 0.739 19.529 19.000 -0.350 0.000 1.230 120 A HN 0.724 nan 8.150 nan 0.000 0.448 121 I N -0.845 119.659 120.570 -0.109 0.000 2.689 121 I HA 0.572 4.738 4.170 -0.007 0.000 0.299 121 I C -0.260 175.796 176.117 -0.102 0.000 1.059 121 I CA -0.886 60.354 61.300 -0.099 0.000 1.055 121 I CB 1.952 39.917 38.000 -0.059 0.000 1.243 121 I HN 0.748 nan 8.210 nan 0.000 0.425 122 Q N 3.699 123.431 119.800 -0.115 0.000 2.337 122 Q HA 0.294 4.630 4.340 -0.007 0.000 0.270 122 Q C 0.038 175.960 176.000 -0.129 0.000 1.002 122 Q CA 0.121 55.848 55.803 -0.127 0.000 0.888 122 Q CB 1.090 29.749 28.738 -0.132 0.000 1.222 122 Q HN 0.859 nan 8.270 nan 0.000 0.400 123 I N 0.198 120.655 120.570 -0.189 0.000 4.439 123 I HA 0.605 4.770 4.170 -0.007 0.000 0.331 123 I C -0.159 175.538 176.117 -0.699 0.000 1.345 123 I CA -0.423 60.734 61.300 -0.238 0.000 1.193 123 I CB 1.096 39.059 38.000 -0.061 0.000 1.221 123 I HN 0.392 nan 8.210 nan 0.000 0.429 124 A N 0.860 123.156 122.820 -0.873 0.000 2.549 124 A HA 0.852 5.168 4.320 -0.007 0.000 0.297 124 A C -1.431 175.700 177.584 -0.756 0.000 1.061 124 A CA -0.399 50.673 52.037 -1.609 0.000 0.690 124 A CB 1.742 19.867 19.000 -1.458 0.000 1.287 124 A HN 0.222 nan 8.150 nan 0.000 0.402 125 Q N 1.045 120.484 119.800 -0.601 0.000 2.331 125 Q HA 0.593 4.929 4.340 -0.007 0.000 0.272 125 Q C -1.552 174.384 176.000 -0.106 0.000 1.062 125 Q CA -0.356 55.340 55.803 -0.177 0.000 0.806 125 Q CB 1.338 30.022 28.738 -0.090 0.000 1.312 125 Q HN 0.873 nan 8.270 nan 0.000 0.431 126 H N 1.609 120.701 119.070 0.036 0.000 2.864 126 H HA 0.335 4.887 4.556 -0.007 0.000 0.354 126 H C -0.591 174.758 175.328 0.036 0.000 1.208 126 H CA -0.640 55.447 56.048 0.066 0.000 1.191 126 H CB 2.013 31.795 29.762 0.033 0.000 1.889 126 H HN 0.716 nan 8.280 nan 0.000 0.574 127 D N 0.001 120.517 120.400 0.194 0.000 2.349 127 D HA 0.329 4.965 4.640 -0.007 0.000 0.214 127 D C 0.222 176.588 176.300 0.111 0.000 1.063 127 D CA 0.311 54.383 54.000 0.119 0.000 0.847 127 D CB 0.789 41.652 40.800 0.104 0.000 0.933 127 D HN 0.497 nan 8.370 nan 0.000 0.513 128 A N 0.268 123.159 122.820 0.118 0.000 2.557 128 A HA 0.580 4.896 4.320 -0.007 0.000 0.292 128 A C -2.803 174.760 177.584 -0.035 0.000 1.139 128 A CA -1.328 50.763 52.037 0.091 0.000 0.665 128 A CB 0.642 19.751 19.000 0.182 0.000 1.285 128 A HN -0.246 nan 8.150 nan 0.000 0.433 129 P HA 0.200 nan 4.420 nan 0.000 0.264 129 P C -0.595 176.335 177.300 -0.616 0.000 1.183 129 P CA 0.225 63.042 63.100 -0.473 0.000 0.763 129 P CB 0.328 31.504 31.700 -0.873 0.000 0.807 130 V N 4.553 124.148 119.914 -0.532 0.000 2.368 130 V HA 0.115 4.231 4.120 -0.007 0.000 0.266 130 V C 1.462 177.238 176.094 -0.531 0.000 1.045 130 V CA 0.260 62.258 62.300 -0.504 0.000 0.899 130 V CB 0.850 32.481 31.823 -0.320 0.000 1.006 130 V HN 0.506 nan 8.190 nan 0.000 0.470 131 K N 3.641 123.738 120.400 -0.505 0.000 2.262 131 K HA 0.069 4.385 4.320 -0.007 0.000 0.200 131 K C 0.835 177.342 176.600 -0.156 0.000 1.049 131 K CA 0.934 57.010 56.287 -0.352 0.000 0.979 131 K CB 0.334 32.720 32.500 -0.190 0.000 0.773 131 K HN 0.859 nan 8.250 nan 0.000 0.474 132 T N -2.135 112.345 114.554 -0.123 0.000 2.903 132 T HA 0.605 4.951 4.350 -0.007 0.000 0.299 132 T C -0.851 173.801 174.700 -0.080 0.000 1.093 132 T CA -0.824 61.250 62.100 -0.044 0.000 1.002 132 T CB 1.421 70.357 68.868 0.114 0.000 1.127 132 T HN 0.063 nan 8.240 nan 0.000 0.488 133 I N 1.451 121.912 120.570 -0.183 0.000 2.644 133 I HA 0.610 4.776 4.170 -0.007 0.000 0.291 133 I C -1.816 174.072 176.117 -0.382 0.000 1.180 133 I CA -0.623 60.587 61.300 -0.150 0.000 1.040 133 I CB 1.763 39.719 38.000 -0.073 0.000 1.255 133 I HN 0.961 nan 8.210 nan 0.000 0.422 134 H N 5.465 124.572 119.070 0.063 0.000 2.961 134 H HA 0.322 4.873 4.556 -0.007 0.000 0.371 134 H C -1.722 173.694 175.328 0.148 0.000 1.190 134 H CA -0.450 55.676 56.048 0.130 0.000 1.138 134 H CB 2.118 31.941 29.762 0.101 0.000 1.816 134 H HN 0.577 nan 8.280 nan 0.000 0.551 135 W N 5.056 126.433 121.300 0.129 0.000 2.391 135 W HA 0.510 5.166 4.660 -0.007 0.000 0.311 135 W C -1.507 175.079 176.519 0.112 0.000 1.087 135 W CA -0.718 56.653 57.345 0.044 0.000 1.209 135 W CB 0.651 30.189 29.460 0.131 0.000 1.273 135 W HN 0.482 nan 8.180 nan 0.000 0.482 136 I N 6.692 126.942 120.570 -0.534 0.000 2.330 136 I HA 0.192 4.358 4.170 -0.007 0.000 0.289 136 I C 0.192 175.785 176.117 -0.874 0.000 1.001 136 I CA -0.472 60.556 61.300 -0.453 0.000 1.193 136 I CB 1.534 39.457 38.000 -0.129 0.000 1.345 136 I HN 0.227 nan 8.210 nan 0.000 0.461 137 K N 6.479 126.507 120.400 -0.620 0.000 2.347 137 K HA 0.683 4.999 4.320 -0.007 0.000 0.262 137 K C -0.728 175.423 176.600 -0.748 0.000 1.052 137 K CA -0.310 55.642 56.287 -0.559 0.000 0.946 137 K CB 1.116 33.509 32.500 -0.178 0.000 1.220 137 K HN 0.761 nan 8.250 nan 0.000 0.450 138 A N 4.442 126.649 122.820 -1.022 0.000 2.281 138 A HA 0.508 4.824 4.320 -0.007 0.000 0.329 138 A C -1.962 175.189 177.584 -0.721 0.000 1.122 138 A CA -1.531 49.719 52.037 -1.311 0.000 0.850 138 A CB 0.451 18.537 19.000 -1.524 0.000 1.207 138 A HN 0.535 nan 8.150 nan 0.000 0.495 139 P HA -0.125 nan 4.420 nan 0.000 0.218 139 P C 0.756 177.969 177.300 -0.145 0.000 1.148 139 P CA 1.654 64.618 63.100 -0.228 0.000 0.822 139 P CB 0.111 31.746 31.700 -0.108 0.000 0.784 140 N N -1.836 116.793 118.700 -0.118 0.000 2.250 140 N HA -0.013 4.723 4.740 -0.007 0.000 0.190 140 N C 0.144 175.714 175.510 0.099 0.000 1.116 140 N CA -0.009 53.053 53.050 0.019 0.000 0.881 140 N CB 0.012 38.557 38.487 0.097 0.000 1.006 140 N HN 0.264 nan 8.380 nan 0.000 0.491 141 Y N -2.104 118.130 120.300 -0.109 0.000 2.638 141 Y HA 0.775 5.321 4.550 -0.007 0.000 0.335 141 Y C -1.268 174.525 175.900 -0.178 0.000 1.155 141 Y CA -1.282 56.753 58.100 -0.110 0.000 1.046 141 Y CB 0.986 39.386 38.460 -0.100 0.000 1.303 141 Y HN -0.169 nan 8.280 nan 0.000 0.460 142 S N 1.240 116.912 115.700 -0.046 0.000 2.547 142 S HA 0.803 5.269 4.470 -0.007 0.000 0.281 142 S C -1.083 173.373 174.600 -0.241 0.000 1.118 142 S CA -0.370 57.627 58.200 -0.337 0.000 0.947 142 S CB 1.025 64.094 63.200 -0.219 0.000 1.053 142 S HN 1.309 nan 8.310 nan 0.000 0.482 143 C N 0.464 119.456 119.300 -0.513 0.000 3.320 143 C HA 0.880 5.336 4.460 -0.007 0.000 0.335 143 C C -1.048 173.775 174.990 -0.277 0.000 1.430 143 C CA -0.749 58.156 59.018 -0.189 0.000 1.271 143 C CB 0.142 27.957 27.740 0.125 0.000 1.609 143 C HN 0.550 nan 8.230 nan 0.000 0.457 144 V N 2.085 122.030 119.914 0.052 0.000 2.427 144 V HA 0.544 4.660 4.120 -0.007 0.000 0.286 144 V C 0.098 176.244 176.094 0.087 0.000 1.034 144 V CA -0.163 62.165 62.300 0.046 0.000 0.893 144 V CB 1.542 33.340 31.823 -0.041 0.000 0.982 144 V HN 0.966 nan 8.190 nan 0.000 0.452 145 M N 5.533 125.121 119.600 -0.021 0.000 2.205 145 M HA 0.570 5.046 4.480 -0.007 0.000 0.344 145 M C -0.293 175.953 176.300 -0.090 0.000 1.085 145 M CA -0.205 54.922 55.300 -0.287 0.000 1.001 145 M CB 1.547 33.902 32.600 -0.410 0.000 1.626 145 M HN 0.827 nan 8.290 nan 0.000 0.442 146 T N 1.610 116.139 114.554 -0.041 0.000 2.856 146 T HA 0.866 5.212 4.350 -0.007 0.000 0.283 146 T C -0.135 174.554 174.700 -0.018 0.000 1.008 146 T CA -0.776 61.374 62.100 0.084 0.000 0.997 146 T CB 1.752 70.842 68.868 0.369 0.000 0.992 146 T HN 0.799 nan 8.240 nan 0.000 0.454 147 G N 0.297 109.035 108.800 -0.103 0.000 2.566 147 G HA2 0.594 4.550 3.960 -0.007 0.000 0.311 147 G HA3 0.594 4.550 3.960 -0.007 0.000 0.311 147 G C -1.031 173.706 174.900 -0.271 0.000 1.322 147 G CA -0.731 44.289 45.100 -0.133 0.000 0.969 147 G HN 0.912 nan 8.290 nan 0.000 0.490 148 S N 0.463 115.995 115.700 -0.279 0.000 2.632 148 S HA 0.508 4.974 4.470 -0.007 0.000 0.289 148 S C -0.069 174.558 174.600 0.046 0.000 1.115 148 S CA -0.746 57.251 58.200 -0.338 0.000 0.889 148 S CB 0.906 63.682 63.200 -0.707 0.000 1.116 148 S HN 0.516 nan 8.310 nan 0.000 0.486 149 W N 1.806 123.075 121.300 -0.051 0.000 2.848 149 W HA 0.097 4.753 4.660 -0.007 0.000 0.241 149 W C 1.220 177.750 176.519 0.019 0.000 1.289 149 W CA 0.513 57.870 57.345 0.019 0.000 1.396 149 W CB -1.051 28.435 29.460 0.042 0.000 1.138 149 W HN 0.849 nan 8.180 nan 0.000 0.677 150 D N -0.151 120.372 120.400 0.206 0.000 2.336 150 D HA -0.090 4.546 4.640 -0.007 0.000 0.229 150 D C 0.590 176.975 176.300 0.141 0.000 1.061 150 D CA 0.245 54.347 54.000 0.170 0.000 0.875 150 D CB -0.523 40.389 40.800 0.187 0.000 0.904 150 D HN 0.092 nan 8.370 nan 0.000 0.525 151 K N -0.948 119.531 120.400 0.132 0.000 3.230 151 K HA -0.153 4.163 4.320 -0.007 0.000 0.285 151 K C -0.249 176.411 176.600 0.100 0.000 1.196 151 K CA 1.127 57.472 56.287 0.097 0.000 0.838 151 K CB -2.655 29.887 32.500 0.070 0.000 1.262 151 K HN 0.592 nan 8.250 nan 0.000 0.492 152 T N -2.044 112.584 114.554 0.123 0.000 2.916 152 T HA 0.701 5.047 4.350 -0.007 0.000 0.292 152 T C -0.842 173.934 174.700 0.126 0.000 1.055 152 T CA -1.161 61.023 62.100 0.140 0.000 1.009 152 T CB 2.216 71.196 68.868 0.187 0.000 1.118 152 T HN 0.088 nan 8.240 nan 0.000 0.497 153 L N 1.601 122.877 121.223 0.087 0.000 2.349 153 L HA 0.652 4.988 4.340 -0.007 0.000 0.278 153 L C -0.585 176.258 176.870 -0.044 0.000 0.996 153 L CA -0.355 54.472 54.840 -0.022 0.000 0.825 153 L CB 1.268 43.274 42.059 -0.088 0.000 1.243 153 L HN 0.780 nan 8.230 nan 0.000 0.412 154 K N 4.318 124.628 120.400 -0.149 0.000 2.340 154 K HA 0.643 4.958 4.320 -0.007 0.000 0.244 154 K C -1.568 174.606 176.600 -0.711 0.000 0.973 154 K CA -0.525 55.575 56.287 -0.313 0.000 0.828 154 K CB 2.240 34.530 32.500 -0.350 0.000 1.226 154 K HN 0.293 nan 8.250 nan 0.000 0.437 155 F N 0.811 120.363 119.950 -0.664 0.000 2.529 155 F HA 0.435 4.958 4.527 -0.007 0.000 0.320 155 F C -1.090 174.332 175.800 -0.629 0.000 1.118 155 F CA -0.658 57.070 58.000 -0.454 0.000 0.915 155 F CB 1.348 40.182 39.000 -0.276 0.000 1.161 155 F HN 0.399 nan 8.300 nan 0.000 0.445 156 W N 2.183 123.537 121.300 0.090 0.000 2.883 156 W HA 0.309 4.965 4.660 -0.007 0.000 0.335 156 W C 0.242 176.811 176.519 0.083 0.000 1.083 156 W CA -0.866 56.516 57.345 0.060 0.000 1.233 156 W CB 1.226 30.704 29.460 0.030 0.000 1.412 156 W HN 0.491 nan 8.180 nan 0.000 0.490 157 D N -0.549 120.035 120.400 0.307 0.000 2.340 157 D HA -0.077 4.559 4.640 -0.007 0.000 0.220 157 D C 1.411 177.880 176.300 0.283 0.000 1.039 157 D CA 1.102 55.248 54.000 0.244 0.000 0.866 157 D CB -0.545 40.354 40.800 0.164 0.000 0.913 157 D HN 0.574 nan 8.370 nan 0.000 0.523 158 T N -3.128 111.610 114.554 0.306 0.000 6.974 158 T HA -0.335 4.011 4.350 -0.007 0.000 0.287 158 T C 1.243 176.049 174.700 0.178 0.000 2.146 158 T CA 1.542 63.795 62.100 0.255 0.000 3.451 158 T CB -1.926 67.140 68.868 0.330 0.000 1.630 158 T HN 0.436 nan 8.240 nan 0.000 1.173 159 R N 1.090 121.692 120.500 0.169 0.000 2.140 159 R HA 0.351 4.687 4.340 -0.007 0.000 0.200 159 R C 1.122 177.486 176.300 0.107 0.000 1.069 159 R CA 0.802 56.974 56.100 0.120 0.000 1.088 159 R CB 0.476 30.842 30.300 0.110 0.000 1.012 159 R HN 0.667 nan 8.270 nan 0.000 0.500 160 S N -0.290 115.490 115.700 0.133 0.000 2.608 160 S HA 0.154 4.620 4.470 -0.007 0.000 0.291 160 S C 0.817 175.525 174.600 0.179 0.000 1.146 160 S CA -0.554 57.720 58.200 0.124 0.000 1.043 160 S CB 1.943 65.203 63.200 0.101 0.000 1.037 160 S HN 0.190 nan 8.310 nan 0.000 0.520 161 S N 0.975 116.761 115.700 0.145 0.000 2.562 161 S HA 0.060 4.526 4.470 -0.007 0.000 0.221 161 S C 0.276 175.048 174.600 0.287 0.000 0.975 161 S CA -0.374 57.931 58.200 0.176 0.000 0.918 161 S CB -0.725 62.528 63.200 0.087 0.000 0.772 161 S HN 0.733 nan 8.310 nan 0.000 0.531 162 N N 4.111 122.932 118.700 0.202 0.000 2.444 162 N HA 0.305 5.041 4.740 -0.007 0.000 0.271 162 N C -2.915 172.626 175.510 0.052 0.000 1.069 162 N CA -1.267 51.856 53.050 0.122 0.000 0.965 162 N CB 0.824 39.337 38.487 0.044 0.000 1.092 162 N HN 0.274 nan 8.380 nan 0.000 0.476 163 P HA 0.012 nan 4.420 nan 0.000 0.268 163 P C 0.984 178.076 177.300 -0.345 0.000 1.204 163 P CA -0.084 62.579 63.100 -0.728 0.000 0.768 163 P CB 0.617 31.678 31.700 -1.065 0.000 0.842 164 M N 1.499 120.931 119.600 -0.281 0.000 2.557 164 M HA 0.164 4.640 4.480 -0.007 0.000 0.259 164 M C 0.595 176.776 176.300 -0.198 0.000 1.086 164 M CA 1.471 56.668 55.300 -0.172 0.000 1.096 164 M CB -0.080 32.453 32.600 -0.113 0.000 1.424 164 M HN 0.310 nan 8.290 nan 0.000 0.488 165 M N 0.708 120.182 119.600 -0.211 0.000 2.523 165 M HA 0.460 4.936 4.480 -0.007 0.000 0.287 165 M C -2.256 173.995 176.300 -0.082 0.000 1.160 165 M CA -0.589 54.613 55.300 -0.164 0.000 0.902 165 M CB 2.523 34.956 32.600 -0.277 0.000 1.752 165 M HN -0.158 nan 8.290 nan 0.000 0.504 166 V N 4.843 124.721 119.914 -0.060 0.000 2.482 166 V HA 0.524 4.640 4.120 -0.007 0.000 0.295 166 V C -0.848 175.269 176.094 0.037 0.000 1.026 166 V CA -0.563 61.728 62.300 -0.017 0.000 0.856 166 V CB 1.690 33.477 31.823 -0.060 0.000 1.001 166 V HN 0.744 nan 8.190 nan 0.000 0.424 167 L N 4.137 125.424 121.223 0.106 0.000 2.317 167 L HA 0.575 4.911 4.340 -0.007 0.000 0.281 167 L C -0.120 176.816 176.870 0.109 0.000 1.024 167 L CA -0.701 54.208 54.840 0.116 0.000 0.810 167 L CB 1.914 44.080 42.059 0.178 0.000 1.240 167 L HN 0.513 nan 8.230 nan 0.000 0.427 168 Q N 3.511 123.370 119.800 0.098 0.000 2.261 168 Q HA 0.490 4.826 4.340 -0.007 0.000 0.252 168 Q C -0.636 175.430 176.000 0.109 0.000 0.915 168 Q CA -0.226 55.630 55.803 0.088 0.000 0.915 168 Q CB 2.108 30.883 28.738 0.062 0.000 1.204 168 Q HN 0.491 nan 8.270 nan 0.000 0.421 169 L N 4.165 125.447 121.223 0.098 0.000 2.344 169 L HA 0.322 4.658 4.340 -0.007 0.000 0.272 169 L C -1.066 175.836 176.870 0.054 0.000 1.035 169 L CA -1.801 53.097 54.840 0.097 0.000 0.807 169 L CB 0.942 43.055 42.059 0.091 0.000 1.237 169 L HN 0.422 nan 8.230 nan 0.000 0.442 170 P HA -0.048 nan 4.420 nan 0.000 0.222 170 P C 0.120 177.408 177.300 -0.019 0.000 1.147 170 P CA 1.249 64.351 63.100 0.004 0.000 0.790 170 P CB 0.673 32.368 31.700 -0.007 0.000 0.780 171 E N -1.396 118.786 120.200 -0.030 0.000 2.415 171 E HA 0.282 4.628 4.350 -0.007 0.000 0.271 171 E C -0.562 176.000 176.600 -0.064 0.000 1.094 171 E CA -0.904 55.453 56.400 -0.072 0.000 0.881 171 E CB 1.255 30.866 29.700 -0.148 0.000 1.581 171 E HN -0.151 nan 8.360 nan 0.000 0.460 172 R N 0.243 120.677 120.500 -0.109 0.000 2.522 172 R HA 0.102 4.438 4.340 -0.007 0.000 0.284 172 R C 0.253 176.556 176.300 0.005 0.000 1.032 172 R CA -0.002 56.098 56.100 -0.000 0.000 1.049 172 R CB 0.140 30.423 30.300 -0.029 0.000 0.956 172 R HN 0.292 nan 8.270 nan 0.000 0.422 173 C N 5.389 124.824 119.300 0.225 0.000 2.657 173 C HA 0.068 4.524 4.460 -0.007 0.000 0.404 173 C C 0.934 176.246 174.990 0.536 0.000 1.369 173 C CA -0.294 58.872 59.018 0.247 0.000 1.665 173 C CB -0.837 27.000 27.740 0.161 0.000 2.453 173 C HN 0.730 nan 8.230 nan 0.000 0.599 174 Y N 3.638 124.066 120.300 0.215 0.000 2.500 174 Y HA 0.253 4.799 4.550 -0.007 0.000 0.284 174 Y C 1.453 177.469 175.900 0.193 0.000 1.118 174 Y CA 0.176 58.415 58.100 0.232 0.000 1.241 174 Y CB -0.473 38.089 38.460 0.170 0.000 1.171 174 Y HN 0.925 nan 8.280 nan 0.000 0.540 175 C N -1.714 117.773 119.300 0.313 0.000 3.306 175 C HA 0.947 5.402 4.460 -0.007 0.000 0.335 175 C C -0.698 174.389 174.990 0.162 0.000 1.382 175 C CA -1.043 58.107 59.018 0.219 0.000 1.254 175 C CB 1.290 29.151 27.740 0.201 0.000 1.555 175 C HN 0.397 nan 8.230 nan 0.000 0.463 176 A N 0.768 123.689 122.820 0.169 0.000 2.608 176 A HA 0.876 5.191 4.320 -0.007 0.000 0.292 176 A C -2.046 175.567 177.584 0.049 0.000 1.066 176 A CA 0.069 52.158 52.037 0.086 0.000 0.676 176 A CB 1.705 20.757 19.000 0.087 0.000 1.277 176 A HN 1.218 nan 8.150 nan 0.000 0.413 177 D N -0.743 119.556 120.400 -0.168 0.000 2.602 177 D HA 0.650 5.286 4.640 -0.007 0.000 0.236 177 D C -1.728 174.367 176.300 -0.342 0.000 1.209 177 D CA -0.033 53.824 54.000 -0.240 0.000 0.831 177 D CB 2.327 43.152 40.800 0.042 0.000 1.478 177 D HN 0.566 nan 8.370 nan 0.000 0.438 178 V N 2.906 122.645 119.914 -0.292 0.000 2.569 178 V HA 0.519 4.635 4.120 -0.007 0.000 0.301 178 V C -0.448 175.662 176.094 0.027 0.000 1.044 178 V CA -0.557 61.667 62.300 -0.126 0.000 0.874 178 V CB 1.650 33.407 31.823 -0.111 0.000 1.002 178 V HN 0.485 nan 8.190 nan 0.000 0.424 179 I N 4.938 125.523 120.570 0.025 0.000 2.476 179 I HA 0.317 4.483 4.170 -0.007 0.000 0.281 179 I C -0.610 175.534 176.117 0.044 0.000 1.040 179 I CA -0.771 60.565 61.300 0.061 0.000 1.094 179 I CB 1.517 39.539 38.000 0.037 0.000 1.219 179 I HN 0.631 nan 8.210 nan 0.000 0.450 180 Y N 9.753 130.041 120.300 -0.020 0.000 2.904 180 Y HA -0.000 4.545 4.550 -0.007 0.000 0.336 180 Y C -1.325 174.547 175.900 -0.046 0.000 1.263 180 Y CA -0.467 57.606 58.100 -0.045 0.000 1.547 180 Y CB 0.695 39.109 38.460 -0.076 0.000 1.272 180 Y HN 0.407 nan 8.280 nan 0.000 0.596 181 P HA 0.079 nan 4.420 nan 0.000 0.249 181 P C -0.649 176.392 177.300 -0.432 0.000 1.544 181 P CA 0.359 62.784 63.100 -1.125 0.000 0.932 181 P CB -0.079 30.989 31.700 -1.053 0.000 1.524 182 M N 0.744 120.198 119.600 -0.244 0.000 2.456 182 M HA 0.679 5.155 4.480 -0.007 0.000 0.324 182 M C -1.562 174.709 176.300 -0.047 0.000 1.124 182 M CA -0.722 54.493 55.300 -0.142 0.000 0.959 182 M CB 2.565 35.070 32.600 -0.159 0.000 1.692 182 M HN -0.105 nan 8.290 nan 0.000 0.444 183 A N 3.867 126.698 122.820 0.019 0.000 2.435 183 A HA 0.841 5.157 4.320 -0.007 0.000 0.304 183 A C -1.687 175.941 177.584 0.074 0.000 1.064 183 A CA -0.630 51.425 52.037 0.029 0.000 0.727 183 A CB 1.925 20.959 19.000 0.057 0.000 1.284 183 A HN 0.628 nan 8.150 nan 0.000 0.415 184 V N 1.701 121.600 119.914 -0.026 0.000 2.638 184 V HA 0.604 4.720 4.120 -0.007 0.000 0.306 184 V C -0.788 175.267 176.094 -0.065 0.000 1.052 184 V CA -0.443 61.794 62.300 -0.105 0.000 0.885 184 V CB 1.867 33.450 31.823 -0.401 0.000 0.999 184 V HN 0.755 nan 8.190 nan 0.000 0.424 185 V N 3.273 123.196 119.914 0.015 0.000 2.638 185 V HA 0.879 4.995 4.120 -0.007 0.000 0.306 185 V C 0.047 176.157 176.094 0.027 0.000 1.052 185 V CA -0.575 61.762 62.300 0.062 0.000 0.885 185 V CB 1.889 33.821 31.823 0.180 0.000 0.999 185 V HN 1.006 nan 8.190 nan 0.000 0.424 186 A N 3.029 125.882 122.820 0.055 0.000 2.337 186 A HA 0.973 5.289 4.320 -0.007 0.000 0.329 186 A C 0.047 177.709 177.584 0.130 0.000 1.146 186 A CA -0.183 51.925 52.037 0.119 0.000 0.800 186 A CB 1.669 20.752 19.000 0.138 0.000 1.220 186 A HN 1.037 nan 8.150 nan 0.000 0.472 187 T N -1.246 113.335 114.554 0.044 0.000 2.888 187 T HA 0.794 5.140 4.350 -0.007 0.000 0.288 187 T C 0.349 174.743 174.700 -0.510 0.000 1.063 187 T CA -0.088 61.891 62.100 -0.201 0.000 1.010 187 T CB 1.057 69.845 68.868 -0.133 0.000 1.214 187 T HN 1.867 nan 8.240 nan 0.000 0.533 188 A N 0.738 122.981 122.820 -0.962 0.000 2.492 188 A HA 0.443 4.759 4.320 -0.007 0.000 0.236 188 A C 0.840 178.208 177.584 -0.359 0.000 1.078 188 A CA 0.122 51.664 52.037 -0.825 0.000 0.773 188 A CB -0.827 17.772 19.000 -0.669 0.000 1.023 188 A HN 1.092 nan 8.150 nan 0.000 0.504 189 E N -0.235 119.821 120.200 -0.240 0.000 2.791 189 E HA -0.250 4.096 4.350 -0.007 0.000 0.271 189 E C 0.079 176.550 176.600 -0.216 0.000 1.044 189 E CA 1.096 57.390 56.400 -0.177 0.000 0.814 189 E CB -1.824 27.798 29.700 -0.130 0.000 1.400 189 E HN 0.837 nan 8.360 nan 0.000 0.423 190 R N -2.646 117.637 120.500 -0.361 0.000 3.651 190 R HA -0.176 4.160 4.340 -0.007 0.000 0.292 190 R C 0.802 176.985 176.300 -0.194 0.000 1.161 190 R CA 0.959 56.695 56.100 -0.607 0.000 0.787 190 R CB -2.187 27.840 30.300 -0.455 0.000 1.249 190 R HN 0.346 nan 8.270 nan 0.000 0.476 191 G N 0.496 109.234 108.800 -0.103 0.000 2.442 191 G HA2 0.441 4.397 3.960 -0.007 0.000 0.249 191 G HA3 0.441 4.397 3.960 -0.007 0.000 0.249 191 G C -0.617 174.348 174.900 0.107 0.000 1.263 191 G CA -0.359 44.742 45.100 0.001 0.000 0.846 191 G HN 0.064 nan 8.290 nan 0.000 0.555 192 L N 2.174 123.436 121.223 0.066 0.000 2.596 192 L HA 0.620 4.956 4.340 -0.007 0.000 0.265 192 L C -1.318 175.530 176.870 -0.037 0.000 0.962 192 L CA -0.516 54.336 54.840 0.019 0.000 0.891 192 L CB 1.714 43.792 42.059 0.032 0.000 1.248 192 L HN 0.417 nan 8.230 nan 0.000 0.410 193 I N 5.264 125.796 120.570 -0.063 0.000 2.533 193 I HA 0.581 4.747 4.170 -0.007 0.000 0.290 193 I C -0.608 175.414 176.117 -0.158 0.000 1.056 193 I CA -0.646 60.574 61.300 -0.134 0.000 1.057 193 I CB 2.283 40.175 38.000 -0.179 0.000 1.240 193 I HN 0.175 nan 8.210 nan 0.000 0.423 194 V N 5.962 125.775 119.914 -0.168 0.000 2.472 194 V HA 0.448 4.564 4.120 -0.007 0.000 0.290 194 V C -0.900 175.092 176.094 -0.169 0.000 1.037 194 V CA -0.655 61.617 62.300 -0.047 0.000 0.908 194 V CB 1.247 33.147 31.823 0.128 0.000 0.985 194 V HN 0.445 nan 8.190 nan 0.000 0.454 195 Y N 2.438 122.776 120.300 0.063 0.000 2.468 195 Y HA 0.611 5.157 4.550 -0.007 0.000 0.342 195 Y C 0.207 176.111 175.900 0.007 0.000 1.021 195 Y CA -1.034 57.115 58.100 0.081 0.000 1.079 195 Y CB 1.814 40.321 38.460 0.079 0.000 1.226 195 Y HN 0.714 nan 8.280 nan 0.000 0.460 196 Q N 1.283 121.180 119.800 0.162 0.000 2.226 196 Q HA 0.615 4.951 4.340 -0.007 0.000 0.256 196 Q C -1.275 174.759 176.000 0.057 0.000 0.962 196 Q CA -0.380 55.426 55.803 0.004 0.000 0.887 196 Q CB 1.414 30.135 28.738 -0.029 0.000 1.282 196 Q HN 0.817 nan 8.270 nan 0.000 0.449 197 L N 0.079 121.297 121.223 -0.009 0.000 2.966 197 L HA 0.329 4.665 4.340 -0.007 0.000 0.262 197 L C -0.207 176.815 176.870 0.254 0.000 1.165 197 L CA -0.252 54.668 54.840 0.133 0.000 0.978 197 L CB 0.467 42.646 42.059 0.201 0.000 1.337 197 L HN 0.710 nan 8.230 nan 0.000 0.563 198 E N 1.669 121.923 120.200 0.090 0.000 2.384 198 E HA 0.034 4.380 4.350 -0.007 0.000 0.266 198 E C 0.079 176.790 176.600 0.186 0.000 1.012 198 E CA -0.018 56.492 56.400 0.183 0.000 0.901 198 E CB 0.407 30.142 29.700 0.060 0.000 0.967 198 E HN 0.203 nan 8.360 nan 0.000 0.435 199 N N 1.153 119.998 118.700 0.242 0.000 2.356 199 N HA -0.269 4.467 4.740 -0.007 0.000 0.217 199 N C -0.064 175.474 175.510 0.047 0.000 0.296 199 N CA 2.348 55.485 53.050 0.145 0.000 4.166 199 N CB -0.703 37.820 38.487 0.060 0.000 0.821 199 N HN 0.764 nan 8.380 nan 0.000 0.229 200 Q N 0.050 119.830 119.800 -0.033 0.000 2.472 200 Q HA 0.637 4.973 4.340 -0.007 0.000 0.281 200 Q C -3.378 172.521 176.000 -0.168 0.000 0.997 200 Q CA -1.614 54.037 55.803 -0.253 0.000 0.828 200 Q CB 2.753 31.313 28.738 -0.296 0.000 1.443 200 Q HN -0.069 nan 8.270 nan 0.000 0.390 201 P HA 0.050 nan 4.420 nan 0.000 0.264 201 P C -1.089 176.137 177.300 -0.123 0.000 1.193 201 P CA 0.468 63.426 63.100 -0.235 0.000 0.763 201 P CB 0.688 31.967 31.700 -0.703 0.000 0.810 202 S N 0.583 116.324 115.700 0.068 0.000 2.550 202 S HA 0.364 4.830 4.470 -0.007 0.000 0.270 202 S C -0.856 173.892 174.600 0.245 0.000 1.145 202 S CA -1.088 57.187 58.200 0.125 0.000 0.852 202 S CB 1.274 64.506 63.200 0.054 0.000 1.119 202 S HN 0.416 nan 8.310 nan 0.000 0.465 203 E N 0.236 120.534 120.200 0.162 0.000 2.384 203 E HA 0.199 4.545 4.350 -0.007 0.000 0.266 203 E C -0.496 176.088 176.600 -0.026 0.000 1.012 203 E CA -0.239 56.091 56.400 -0.117 0.000 0.901 203 E CB 0.389 29.987 29.700 -0.171 0.000 0.967 203 E HN 0.657 nan 8.360 nan 0.000 0.435 204 F N 4.742 124.565 119.950 -0.212 0.000 2.514 204 F HA 0.327 4.850 4.527 -0.007 0.000 0.281 204 F C 0.415 176.153 175.800 -0.104 0.000 1.060 204 F CA 0.081 58.014 58.000 -0.111 0.000 1.397 204 F CB 0.718 39.675 39.000 -0.070 0.000 1.129 204 F HN 0.368 nan 8.300 nan 0.000 0.620 205 R N 0.786 121.245 120.500 -0.068 0.000 2.561 205 R HA 0.379 4.715 4.340 -0.007 0.000 0.266 205 R C -1.493 174.759 176.300 -0.080 0.000 1.091 205 R CA -0.699 55.331 56.100 -0.115 0.000 0.927 205 R CB 1.598 31.898 30.300 0.000 0.000 1.240 205 R HN 0.051 nan 8.270 nan 0.000 0.449 206 R N 3.948 124.398 120.500 -0.084 0.000 2.265 206 R HA 0.458 4.794 4.340 -0.007 0.000 0.319 206 R C -0.392 175.903 176.300 -0.008 0.000 1.006 206 R CA -0.304 55.763 56.100 -0.055 0.000 0.880 206 R CB 1.133 31.397 30.300 -0.059 0.000 1.077 206 R HN 0.403 nan 8.270 nan 0.000 0.454 207 I N 1.559 122.138 120.570 0.014 0.000 2.404 207 I HA 0.167 4.333 4.170 -0.007 0.000 0.293 207 I C 0.372 176.509 176.117 0.033 0.000 0.992 207 I CA -0.648 60.676 61.300 0.041 0.000 1.149 207 I CB 1.836 39.867 38.000 0.053 0.000 1.315 207 I HN 0.495 nan 8.210 nan 0.000 0.446 208 E N 4.597 124.823 120.200 0.044 0.000 2.324 208 E HA 0.042 4.388 4.350 -0.007 0.000 0.271 208 E C -0.203 176.431 176.600 0.055 0.000 1.028 208 E CA -0.113 56.315 56.400 0.046 0.000 0.890 208 E CB 0.909 30.637 29.700 0.047 0.000 1.004 208 E HN 0.560 nan 8.360 nan 0.000 0.431 209 S N 5.054 120.803 115.700 0.082 0.000 2.537 209 S HA 0.057 4.523 4.470 -0.007 0.000 0.286 209 S C -1.384 173.278 174.600 0.105 0.000 1.299 209 S CA -1.243 57.034 58.200 0.128 0.000 1.067 209 S CB 0.715 64.096 63.200 0.301 0.000 0.864 209 S HN 0.487 nan 8.310 nan 0.000 0.494 210 P HA 0.106 nan 4.420 nan 0.000 0.237 210 P C -0.370 176.993 177.300 0.104 0.000 1.178 210 P CA 0.571 63.733 63.100 0.104 0.000 0.766 210 P CB 0.015 31.788 31.700 0.123 0.000 0.876 211 L N -0.376 120.932 121.223 0.141 0.000 2.342 211 L HA 0.401 4.737 4.340 -0.007 0.000 0.271 211 L C 1.487 178.447 176.870 0.150 0.000 1.008 211 L CA -0.770 54.166 54.840 0.159 0.000 0.818 211 L CB 2.404 44.575 42.059 0.188 0.000 1.296 211 L HN -0.359 nan 8.230 nan 0.000 0.427 212 K N 0.406 120.876 120.400 0.117 0.000 2.393 212 K HA 0.129 4.445 4.320 -0.007 0.000 0.193 212 K C -0.302 176.170 176.600 -0.214 0.000 1.026 212 K CA 0.311 56.576 56.287 -0.038 0.000 1.064 212 K CB 0.240 32.703 32.500 -0.062 0.000 0.833 212 K HN 0.602 nan 8.250 nan 0.000 0.521 213 H N -0.599 118.500 119.070 0.048 0.000 2.797 213 H HA 0.156 4.708 4.556 -0.006 0.000 0.362 213 H C -0.863 174.491 175.328 0.044 0.000 1.183 213 H CA -0.653 55.416 56.048 0.034 0.000 1.197 213 H CB 1.178 30.963 29.762 0.039 0.000 1.835 213 H HN -0.075 nan 8.280 nan 0.000 0.567 214 Q N 1.334 121.236 119.800 0.170 0.000 2.308 214 Q HA -0.066 4.270 4.340 -0.007 0.000 0.313 214 Q C -0.697 175.442 176.000 0.232 0.000 1.075 214 Q CA 0.386 56.263 55.803 0.123 0.000 0.995 214 Q CB 0.199 29.023 28.738 0.143 0.000 1.107 214 Q HN 0.640 nan 8.270 nan 0.000 0.380 215 H N 2.893 122.078 119.070 0.192 0.000 2.652 215 H HA 0.109 4.661 4.556 -0.007 0.000 0.349 215 H C 0.601 176.054 175.328 0.208 0.000 1.099 215 H CA -0.422 55.733 56.048 0.179 0.000 1.417 215 H CB 1.275 31.131 29.762 0.157 0.000 1.457 215 H HN 0.637 nan 8.280 nan 0.000 0.568 216 R N 1.197 121.856 120.500 0.265 0.000 2.562 216 R HA 0.178 4.514 4.340 -0.007 0.000 0.191 216 R C -0.671 175.722 176.300 0.155 0.000 0.835 216 R CA 0.652 56.853 56.100 0.169 0.000 1.036 216 R CB 0.767 31.132 30.300 0.107 0.000 1.437 216 R HN 0.696 nan 8.270 nan 0.000 0.654 217 C N -1.381 118.001 119.300 0.138 0.000 3.086 217 C HA 0.859 5.315 4.460 -0.007 0.000 0.311 217 C C -0.926 174.142 174.990 0.131 0.000 1.260 217 C CA -1.185 57.918 59.018 0.141 0.000 1.426 217 C CB 1.467 29.291 27.740 0.140 0.000 1.826 217 C HN 0.052 nan 8.230 nan 0.000 0.474 218 V N 1.026 121.033 119.914 0.156 0.000 2.969 218 V HA 0.905 5.021 4.120 -0.007 0.000 0.304 218 V C -0.726 175.510 176.094 0.236 0.000 1.192 218 V CA 0.485 62.881 62.300 0.160 0.000 0.962 218 V CB 2.051 33.888 31.823 0.024 0.000 1.045 218 V HN 2.025 nan 8.190 nan 0.000 0.428 219 A N 6.266 129.293 122.820 0.345 0.000 2.427 219 A HA 0.835 5.151 4.320 -0.007 0.000 0.298 219 A C -1.063 176.782 177.584 0.436 0.000 1.036 219 A CA -0.541 51.753 52.037 0.428 0.000 0.701 219 A CB 1.333 20.689 19.000 0.592 0.000 1.250 219 A HN 0.802 nan 8.150 nan 0.000 0.412 220 I N 2.432 123.145 120.570 0.238 0.000 2.519 220 I HA 0.457 4.623 4.170 -0.007 0.000 0.287 220 I C -0.174 175.850 176.117 -0.155 0.000 1.047 220 I CA -0.096 61.227 61.300 0.040 0.000 1.381 220 I CB 0.848 38.840 38.000 -0.014 0.000 1.417 220 I HN 0.686 nan 8.210 nan 0.000 0.540 221 F N 3.740 123.431 119.950 -0.433 0.000 2.598 221 F HA 0.763 5.286 4.527 -0.006 0.000 0.327 221 F C -0.848 174.760 175.800 -0.319 0.000 1.057 221 F CA -1.185 56.393 58.000 -0.703 0.000 0.957 221 F CB 0.973 39.129 39.000 -1.407 0.000 1.278 221 F HN 0.192 nan 8.300 nan 0.000 0.484 222 K N 0.791 121.200 120.400 0.015 0.000 2.221 222 K HA 0.340 4.656 4.320 -0.007 0.000 0.243 222 K C -1.047 175.640 176.600 0.145 0.000 0.968 222 K CA -1.020 55.278 56.287 0.019 0.000 0.846 222 K CB 1.500 34.010 32.500 0.016 0.000 1.141 222 K HN 0.803 nan 8.250 nan 0.000 0.434 223 D N 0.253 120.713 120.400 0.100 0.000 2.447 223 D HA 0.007 4.643 4.640 -0.007 0.000 0.265 223 D C 0.783 177.141 176.300 0.096 0.000 1.250 223 D CA -0.343 53.737 54.000 0.134 0.000 1.046 223 D CB 0.529 41.391 40.800 0.104 0.000 1.095 223 D HN 0.407 nan 8.370 nan 0.000 0.555 224 K N -1.246 119.206 120.400 0.086 0.000 2.152 224 K HA -0.211 4.105 4.320 -0.007 0.000 0.206 224 K C 1.237 177.865 176.600 0.047 0.000 1.048 224 K CA 1.254 57.579 56.287 0.063 0.000 0.933 224 K CB 0.017 32.548 32.500 0.053 0.000 0.721 224 K HN 0.282 nan 8.250 nan 0.000 0.447 225 Q N 0.160 119.985 119.800 0.041 0.000 2.365 225 Q HA 0.058 4.394 4.340 -0.007 0.000 0.203 225 Q C -0.195 175.822 176.000 0.029 0.000 0.929 225 Q CA 0.153 55.974 55.803 0.030 0.000 0.948 225 Q CB 0.312 29.064 28.738 0.023 0.000 1.043 225 Q HN 0.337 nan 8.270 nan 0.000 0.505 226 N N -0.040 118.681 118.700 0.035 0.000 2.829 226 N HA -0.181 4.555 4.740 -0.007 0.000 0.250 226 N C -1.357 174.164 175.510 0.019 0.000 1.090 226 N CA 0.718 53.787 53.050 0.032 0.000 0.781 226 N CB -0.540 37.967 38.487 0.033 0.000 1.124 226 N HN 0.198 nan 8.380 nan 0.000 0.559 227 K N 0.713 121.117 120.400 0.006 0.000 2.159 227 K HA 0.409 4.725 4.320 -0.007 0.000 0.266 227 K C -2.398 174.171 176.600 -0.053 0.000 0.975 227 K CA -1.811 54.462 56.287 -0.023 0.000 0.865 227 K CB 1.210 33.692 32.500 -0.029 0.000 1.087 227 K HN 0.050 nan 8.250 nan 0.000 0.446 228 P HA -0.071 nan 4.420 nan 0.000 0.264 228 P C -0.075 177.112 177.300 -0.188 0.000 1.193 228 P CA 0.339 63.348 63.100 -0.152 0.000 0.763 228 P CB 1.041 32.652 31.700 -0.148 0.000 0.810 229 T N 0.589 114.962 114.554 -0.302 0.000 3.092 229 T HA 0.418 4.764 4.350 -0.007 0.000 0.273 229 T C 0.243 174.681 174.700 -0.436 0.000 0.898 229 T CA 0.500 62.457 62.100 -0.239 0.000 0.868 229 T CB -0.036 68.805 68.868 -0.045 0.000 1.228 229 T HN 0.649 nan 8.240 nan 0.000 0.555 230 G N 0.925 109.184 108.800 -0.901 0.000 2.428 230 G HA2 0.524 4.480 3.960 -0.007 0.000 0.304 230 G HA3 0.524 4.480 3.960 -0.007 0.000 0.304 230 G C -2.084 172.170 174.900 -1.077 0.000 1.303 230 G CA -0.452 43.957 45.100 -1.151 0.000 0.825 230 G HN 0.429 nan 8.290 nan 0.000 0.484 231 F N -1.925 117.713 119.950 -0.520 0.000 2.668 231 F HA 0.904 5.427 4.527 -0.007 0.000 0.309 231 F C -0.196 175.784 175.800 0.300 0.000 1.117 231 F CA -1.379 56.574 58.000 -0.077 0.000 0.951 231 F CB 1.361 40.336 39.000 -0.042 0.000 1.323 231 F HN 1.015 nan 8.300 nan 0.000 0.451 232 A N 1.980 125.200 122.820 0.666 0.000 2.312 232 A HA 0.846 5.162 4.320 -0.007 0.000 0.326 232 A C -1.747 176.074 177.584 0.394 0.000 1.172 232 A CA -0.748 51.565 52.037 0.460 0.000 0.821 232 A CB 1.429 20.715 19.000 0.477 0.000 1.166 232 A HN 1.144 nan 8.150 nan 0.000 0.493 233 L N 1.776 123.127 121.223 0.213 0.000 2.436 233 L HA 0.791 5.127 4.340 -0.007 0.000 0.268 233 L C 0.029 176.904 176.870 0.007 0.000 0.974 233 L CA 0.112 55.026 54.840 0.123 0.000 0.826 233 L CB 2.025 44.139 42.059 0.092 0.000 1.291 233 L HN 0.832 nan 8.230 nan 0.000 0.406 234 G N 2.049 110.862 108.800 0.022 0.000 2.420 234 G HA2 0.655 4.611 3.960 -0.007 0.000 0.331 234 G HA3 0.655 4.611 3.960 -0.007 0.000 0.331 234 G C -0.944 173.990 174.900 0.056 0.000 1.168 234 G CA 0.008 45.109 45.100 0.003 0.000 0.936 234 G HN 0.853 nan 8.290 nan 0.000 0.479 235 S N -0.015 115.720 115.700 0.058 0.000 2.798 235 S HA 0.446 4.912 4.470 -0.007 0.000 0.312 235 S C 1.407 176.053 174.600 0.076 0.000 1.122 235 S CA -0.350 57.924 58.200 0.122 0.000 0.949 235 S CB 1.219 64.518 63.200 0.165 0.000 1.235 235 S HN 1.002 nan 8.310 nan 0.000 0.552 236 I N -2.392 118.227 120.570 0.082 0.000 3.176 236 I HA 0.223 4.389 4.170 -0.007 0.000 0.275 236 I C 1.224 177.321 176.117 -0.033 0.000 1.298 236 I CA 0.967 62.286 61.300 0.032 0.000 1.445 236 I CB -0.219 37.803 38.000 0.037 0.000 1.075 236 I HN 0.646 nan 8.210 nan 0.000 0.482 237 E N 2.456 122.609 120.200 -0.078 0.000 2.511 237 E HA 0.170 4.516 4.350 -0.007 0.000 0.214 237 E C 0.943 177.486 176.600 -0.095 0.000 1.062 237 E CA 0.015 56.291 56.400 -0.207 0.000 1.213 237 E CB -0.035 29.332 29.700 -0.554 0.000 1.214 237 E HN 0.579 nan 8.360 nan 0.000 0.441 238 G N 2.601 111.399 108.800 -0.003 0.000 2.395 238 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.300 238 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.300 238 G C 0.037 174.932 174.900 -0.008 0.000 0.998 238 G CA 1.127 46.264 45.100 0.062 0.000 1.046 238 G HN 0.365 nan 8.290 nan 0.000 0.513 239 R N -1.396 119.061 120.500 -0.072 0.000 2.604 239 R HA 0.606 4.942 4.340 -0.007 0.000 0.270 239 R C -1.192 174.927 176.300 -0.302 0.000 1.052 239 R CA -0.750 55.236 56.100 -0.190 0.000 0.902 239 R CB 2.090 32.329 30.300 -0.102 0.000 1.233 239 R HN 0.173 nan 8.270 nan 0.000 0.455 240 V N 2.111 121.638 119.914 -0.645 0.000 2.656 240 V HA 0.713 4.829 4.120 -0.007 0.000 0.307 240 V C -0.585 175.151 176.094 -0.598 0.000 1.051 240 V CA -0.753 61.136 62.300 -0.684 0.000 0.893 240 V CB 1.828 33.013 31.823 -1.063 0.000 0.999 240 V HN 0.904 nan 8.190 nan 0.000 0.426 241 A N 5.559 128.202 122.820 -0.296 0.000 2.304 241 A HA 0.828 5.144 4.320 -0.007 0.000 0.323 241 A C -0.745 176.724 177.584 -0.192 0.000 1.195 241 A CA -0.502 51.408 52.037 -0.211 0.000 0.826 241 A CB 0.573 19.535 19.000 -0.062 0.000 1.184 241 A HN 0.587 nan 8.150 nan 0.000 0.496 242 I N 2.527 122.884 120.570 -0.356 0.000 2.321 242 I HA 0.290 4.456 4.170 -0.007 0.000 0.291 242 I C -0.351 175.652 176.117 -0.189 0.000 0.998 242 I CA -0.041 61.082 61.300 -0.295 0.000 1.227 242 I CB 0.707 38.335 38.000 -0.620 0.000 1.368 242 I HN 0.789 nan 8.210 nan 0.000 0.466 243 H N 5.979 124.822 119.070 -0.379 0.000 2.906 243 H HA 0.452 5.004 4.556 -0.007 0.000 0.324 243 H C -1.307 173.681 175.328 -0.567 0.000 0.973 243 H CA -0.309 55.447 56.048 -0.486 0.000 1.321 243 H CB 0.974 30.227 29.762 -0.849 0.000 1.535 243 H HN 0.349 nan 8.280 nan 0.000 0.518 244 Y N 4.835 124.931 120.300 -0.339 0.000 2.301 244 Y HA 0.044 4.590 4.550 -0.007 0.000 0.325 244 Y C 1.120 176.902 175.900 -0.197 0.000 1.203 244 Y CA -0.644 57.336 58.100 -0.200 0.000 1.255 244 Y CB 0.668 39.093 38.460 -0.059 0.000 1.232 244 Y HN 0.618 nan 8.280 nan 0.000 0.501 245 I N 1.333 121.928 120.570 0.042 0.000 2.286 245 I HA -0.176 3.990 4.170 -0.007 0.000 0.245 245 I C 0.414 176.604 176.117 0.121 0.000 1.104 245 I CA 1.334 62.697 61.300 0.105 0.000 1.397 245 I CB -0.409 37.630 38.000 0.064 0.000 1.072 245 I HN 0.606 nan 8.210 nan 0.000 0.417 246 N N 1.201 119.960 118.700 0.098 0.000 2.733 246 N HA 0.251 4.987 4.740 -0.007 0.000 0.271 246 N C -2.402 173.130 175.510 0.036 0.000 1.720 246 N CA -0.671 52.423 53.050 0.074 0.000 0.803 246 N CB 1.361 39.894 38.487 0.076 0.000 1.208 246 N HN 0.173 nan 8.380 nan 0.000 0.498 247 P HA 0.390 nan 4.420 nan 0.000 0.281 247 P C -1.819 175.448 177.300 -0.054 0.000 1.249 247 P CA -0.911 62.146 63.100 -0.072 0.000 0.810 247 P CB 1.305 32.935 31.700 -0.115 0.000 1.008 248 P HA -0.064 nan 4.420 nan 0.000 0.223 248 P C 0.214 177.491 177.300 -0.038 0.000 1.151 248 P CA 1.199 64.272 63.100 -0.045 0.000 0.787 248 P CB 0.342 32.011 31.700 -0.051 0.000 0.788 249 N N -0.693 117.977 118.700 -0.050 0.000 2.707 249 N HA 0.183 4.919 4.740 -0.007 0.000 0.249 249 N C -2.318 173.179 175.510 -0.023 0.000 1.299 249 N CA -1.934 51.098 53.050 -0.031 0.000 0.769 249 N CB 0.896 39.364 38.487 -0.031 0.000 1.236 249 N HN -0.237 nan 8.380 nan 0.000 0.524 250 P HA -0.094 nan 4.420 nan 0.000 0.216 250 P C 1.076 178.390 177.300 0.023 0.000 1.153 250 P CA 1.378 64.475 63.100 -0.006 0.000 0.858 250 P CB 0.318 32.019 31.700 0.001 0.000 0.789 251 A N 0.132 122.970 122.820 0.030 0.000 2.019 251 A HA -0.215 4.101 4.320 -0.007 0.000 0.219 251 A C 2.113 179.733 177.584 0.059 0.000 1.164 251 A CA 2.133 54.199 52.037 0.048 0.000 0.644 251 A CB -0.974 18.049 19.000 0.038 0.000 0.805 251 A HN 0.389 nan 8.150 nan 0.000 0.449 252 K N -1.715 118.710 120.400 0.041 0.000 2.313 252 K HA 0.072 4.388 4.320 -0.007 0.000 0.197 252 K C 0.640 177.279 176.600 0.064 0.000 1.061 252 K CA 0.811 57.121 56.287 0.039 0.000 0.980 252 K CB 0.040 32.541 32.500 0.001 0.000 0.888 252 K HN 0.100 nan 8.250 nan 0.000 0.502 253 D N 1.120 121.551 120.400 0.050 0.000 2.194 253 D HA -0.030 4.606 4.640 -0.007 0.000 0.204 253 D C -0.115 176.376 176.300 0.317 0.000 0.964 253 D CA 0.622 54.663 54.000 0.068 0.000 0.846 253 D CB -0.122 40.598 40.800 -0.133 0.000 0.962 253 D HN 0.176 nan 8.370 nan 0.000 0.490 254 N N 0.699 119.542 118.700 0.239 0.000 2.472 254 N HA 0.356 5.092 4.740 -0.007 0.000 0.277 254 N C -0.274 175.442 175.510 0.344 0.000 1.081 254 N CA -0.237 52.950 53.050 0.229 0.000 0.973 254 N CB 0.895 39.372 38.487 -0.017 0.000 1.105 254 N HN 0.070 nan 8.380 nan 0.000 0.470 255 F N -1.934 118.098 119.950 0.137 0.000 2.711 255 F HA 0.686 5.209 4.527 -0.007 0.000 0.313 255 F C -0.330 175.554 175.800 0.139 0.000 1.141 255 F CA -1.147 56.931 58.000 0.130 0.000 0.941 255 F CB 1.144 40.222 39.000 0.129 0.000 1.349 255 F HN 0.282 nan 8.300 nan 0.000 0.464 256 T N -0.246 114.422 114.554 0.190 0.000 2.942 256 T HA 0.851 5.197 4.350 -0.007 0.000 0.289 256 T C -1.130 173.727 174.700 0.261 0.000 1.044 256 T CA -0.674 61.439 62.100 0.021 0.000 1.023 256 T CB 2.030 70.899 68.868 0.002 0.000 1.123 256 T HN 1.173 nan 8.240 nan 0.000 0.512 257 F N -1.422 118.517 119.950 -0.020 0.000 2.601 257 F HA 0.762 5.284 4.527 -0.008 0.000 0.309 257 F C -0.797 174.953 175.800 -0.083 0.000 1.089 257 F CA -1.404 56.590 58.000 -0.009 0.000 0.940 257 F CB 1.487 40.468 39.000 -0.031 0.000 1.273 257 F HN 0.561 nan 8.300 nan 0.000 0.450 258 K N 2.125 122.597 120.400 0.120 0.000 2.144 258 K HA 0.727 5.043 4.320 -0.007 0.000 0.270 258 K C -0.777 175.901 176.600 0.130 0.000 1.005 258 K CA -0.502 55.814 56.287 0.048 0.000 0.932 258 K CB 1.401 33.954 32.500 0.088 0.000 1.021 258 K HN 0.989 nan 8.250 nan 0.000 0.462 259 C N -1.331 118.023 119.300 0.090 0.000 3.295 259 C HA 0.401 4.857 4.460 -0.007 0.000 0.341 259 C C -0.512 174.574 174.990 0.159 0.000 1.418 259 C CA -1.080 58.037 59.018 0.164 0.000 1.240 259 C CB 0.836 28.679 27.740 0.170 0.000 1.562 259 C HN 1.042 nan 8.230 nan 0.000 0.457 260 H N -0.364 118.848 119.070 0.237 0.000 2.692 260 H HA -0.126 4.426 4.556 -0.006 0.000 0.316 260 H C -0.025 175.447 175.328 0.240 0.000 1.176 260 H CA 1.594 57.753 56.048 0.185 0.000 1.142 260 H CB -0.926 28.938 29.762 0.170 0.000 1.475 260 H HN 0.719 nan 8.280 nan 0.000 0.423 261 R N 0.040 120.679 120.500 0.233 0.000 2.854 261 R HA 0.467 4.803 4.340 -0.007 0.000 0.271 261 R C 0.259 176.670 176.300 0.185 0.000 0.994 261 R CA -0.197 56.045 56.100 0.236 0.000 0.945 261 R CB 1.606 31.989 30.300 0.138 0.000 1.194 261 R HN 0.258 nan 8.270 nan 0.000 0.476 262 S N 0.456 116.272 115.700 0.194 0.000 2.608 262 S HA 0.057 4.523 4.470 -0.007 0.000 0.261 262 S C 0.252 174.896 174.600 0.072 0.000 1.314 262 S CA -0.764 57.512 58.200 0.127 0.000 0.992 262 S CB 0.582 63.861 63.200 0.131 0.000 0.935 262 S HN 0.638 nan 8.310 nan 0.000 0.564 263 N N 0.749 119.475 118.700 0.044 0.000 2.429 263 N HA 0.039 4.775 4.740 -0.007 0.000 0.271 263 N C 0.884 176.412 175.510 0.030 0.000 1.272 263 N CA 0.363 53.430 53.050 0.028 0.000 0.921 263 N CB 0.498 38.992 38.487 0.011 0.000 1.128 263 N HN 0.869 nan 8.380 nan 0.000 0.481 264 G N 1.967 110.786 108.800 0.032 0.000 3.042 264 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.212 264 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.212 264 G C 1.169 176.082 174.900 0.022 0.000 1.166 264 G CA 0.402 45.519 45.100 0.028 0.000 0.767 264 G HN 0.621 nan 8.290 nan 0.000 0.546 265 T N -0.073 114.493 114.554 0.019 0.000 2.988 265 T HA 0.012 4.357 4.350 -0.007 0.000 0.240 265 T C 1.577 176.283 174.700 0.010 0.000 1.014 265 T CA 0.511 62.620 62.100 0.014 0.000 1.155 265 T CB -0.112 68.764 68.868 0.013 0.000 0.872 265 T HN 0.090 nan 8.240 nan 0.000 0.440 266 N N 2.422 121.127 118.700 0.007 0.000 2.362 266 N HA 0.181 4.917 4.740 -0.007 0.000 0.211 266 N C 0.010 175.523 175.510 0.005 0.000 1.170 266 N CA 0.221 53.273 53.050 0.004 0.000 0.828 266 N CB 0.287 38.774 38.487 -0.001 0.000 1.034 266 N HN 0.731 nan 8.380 nan 0.000 0.475 267 T N -4.586 109.973 114.554 0.008 0.000 2.804 267 T HA 0.446 4.792 4.350 -0.007 0.000 0.290 267 T C 1.029 175.734 174.700 0.009 0.000 1.099 267 T CA -0.555 61.551 62.100 0.009 0.000 1.011 267 T CB 1.458 70.333 68.868 0.012 0.000 1.291 267 T HN -0.040 nan 8.240 nan 0.000 0.523 268 S N -0.398 115.308 115.700 0.009 0.000 2.599 268 S HA 0.522 4.988 4.470 -0.007 0.000 0.236 268 S C 1.233 175.839 174.600 0.009 0.000 1.077 268 S CA 0.142 58.347 58.200 0.008 0.000 0.906 268 S CB -0.646 62.559 63.200 0.007 0.000 0.804 268 S HN 1.217 nan 8.310 nan 0.000 0.497 269 A N 3.325 126.151 122.820 0.010 0.000 2.448 269 A HA 0.545 4.861 4.320 -0.007 0.000 0.239 269 A C -2.155 175.434 177.584 0.009 0.000 1.080 269 A CA -0.862 51.180 52.037 0.009 0.000 0.779 269 A CB -1.077 17.930 19.000 0.012 0.000 1.026 269 A HN 0.386 nan 8.150 nan 0.000 0.499 270 P HA 0.074 nan 4.420 nan 0.000 0.267 270 P C -0.418 176.883 177.300 0.001 0.000 1.201 270 P CA 0.014 63.113 63.100 -0.001 0.000 0.775 270 P CB 0.322 32.016 31.700 -0.010 0.000 0.854 271 Q N 2.158 121.959 119.800 0.002 0.000 2.288 271 Q HA 0.070 4.406 4.340 -0.007 0.000 0.258 271 Q C -0.659 175.331 176.000 -0.018 0.000 0.957 271 Q CA -0.393 55.416 55.803 0.009 0.000 0.919 271 Q CB 0.315 29.064 28.738 0.019 0.000 1.185 271 Q HN 0.361 nan 8.270 nan 0.000 0.408 272 D N 4.701 125.095 120.400 -0.011 0.000 2.351 272 D HA 0.246 4.882 4.640 -0.007 0.000 0.251 272 D C -0.291 175.923 176.300 -0.144 0.000 1.137 272 D CA 0.224 54.150 54.000 -0.122 0.000 0.879 272 D CB 0.788 41.535 40.800 -0.088 0.000 1.181 272 D HN 0.507 nan 8.370 nan 0.000 0.448 273 I N 2.680 123.082 120.570 -0.281 0.000 2.377 273 I HA 0.253 4.419 4.170 -0.007 0.000 0.293 273 I C -0.537 175.377 176.117 -0.339 0.000 0.987 273 I CA -0.738 60.454 61.300 -0.180 0.000 1.185 273 I CB 0.834 38.751 38.000 -0.138 0.000 1.341 273 I HN 0.198 nan 8.210 nan 0.000 0.455 274 Y N 3.437 123.751 120.300 0.024 0.000 2.562 274 Y HA 0.669 5.215 4.550 -0.008 0.000 0.343 274 Y C 0.514 176.423 175.900 0.016 0.000 1.025 274 Y CA -0.936 57.176 58.100 0.021 0.000 1.082 274 Y CB 1.669 40.163 38.460 0.056 0.000 1.264 274 Y HN 0.571 nan 8.280 nan 0.000 0.478 275 A N 1.088 124.002 122.820 0.155 0.000 2.407 275 A HA 0.467 4.783 4.320 -0.007 0.000 0.248 275 A C -0.699 176.907 177.584 0.036 0.000 1.082 275 A CA -0.448 51.632 52.037 0.070 0.000 0.785 275 A CB -0.085 18.939 19.000 0.040 0.000 1.020 275 A HN 0.518 nan 8.150 nan 0.000 0.489 276 V N 3.789 123.711 119.914 0.013 0.000 2.408 276 V HA 0.107 4.223 4.120 -0.007 0.000 0.267 276 V C 0.624 176.714 176.094 -0.007 0.000 1.047 276 V CA -0.320 61.951 62.300 -0.047 0.000 0.937 276 V CB 0.675 32.506 31.823 0.014 0.000 0.999 276 V HN 0.956 nan 8.190 nan 0.000 0.472 277 N N 3.253 121.938 118.700 -0.024 0.000 2.415 277 N HA 0.166 4.902 4.740 -0.007 0.000 0.174 277 N C 0.624 176.180 175.510 0.077 0.000 1.048 277 N CA 0.826 53.895 53.050 0.031 0.000 0.895 277 N CB 0.951 39.455 38.487 0.029 0.000 1.036 277 N HN 0.781 nan 8.380 nan 0.000 0.449 278 G N -0.140 108.713 108.800 0.090 0.000 2.718 278 G HA2 0.692 4.648 3.960 -0.007 0.000 0.295 278 G HA3 0.692 4.648 3.960 -0.007 0.000 0.295 278 G C -1.684 173.330 174.900 0.190 0.000 1.421 278 G CA -0.352 44.838 45.100 0.150 0.000 0.902 278 G HN 0.041 nan 8.290 nan 0.000 0.501 279 I N 0.291 120.994 120.570 0.223 0.000 2.692 279 I HA 0.726 4.892 4.170 -0.007 0.000 0.293 279 I C -0.792 175.502 176.117 0.295 0.000 1.200 279 I CA -0.801 60.646 61.300 0.245 0.000 1.036 279 I CB 2.077 40.200 38.000 0.204 0.000 1.258 279 I HN 0.903 nan 8.210 nan 0.000 0.421 280 A N 6.166 129.177 122.820 0.318 0.000 2.488 280 A HA 0.717 5.033 4.320 -0.007 0.000 0.298 280 A C -1.746 176.106 177.584 0.447 0.000 1.044 280 A CA -0.332 51.978 52.037 0.455 0.000 0.693 280 A CB 0.912 20.221 19.000 0.514 0.000 1.272 280 A HN 0.506 nan 8.150 nan 0.000 0.402 281 F N 2.074 122.282 119.950 0.430 0.000 2.385 281 F HA 0.305 4.829 4.527 -0.006 0.000 0.336 281 F C 1.178 176.986 175.800 0.015 0.000 1.100 281 F CA 0.237 58.400 58.000 0.271 0.000 1.116 281 F CB 1.004 40.141 39.000 0.228 0.000 1.166 281 F HN 0.649 nan 8.300 nan 0.000 0.511 282 H N 5.894 124.830 119.070 -0.224 0.000 2.848 282 H HA 0.093 4.645 4.556 -0.007 0.000 0.317 282 H C -1.694 173.447 175.328 -0.311 0.000 1.046 282 H CA -1.546 54.033 56.048 -0.783 0.000 1.470 282 H CB 1.572 30.921 29.762 -0.688 0.000 1.483 282 H HN 0.333 nan 8.280 nan 0.000 0.548 283 P HA -0.099 nan 4.420 nan 0.000 0.226 283 P C 1.124 178.358 177.300 -0.110 0.000 1.153 283 P CA 0.490 63.478 63.100 -0.187 0.000 0.777 283 P CB 0.668 32.250 31.700 -0.196 0.000 0.794 284 V N -0.485 119.370 119.914 -0.099 0.000 2.690 284 V HA -0.028 4.088 4.120 -0.007 0.000 0.240 284 V C 2.401 178.445 176.094 -0.084 0.000 1.078 284 V CA 1.285 63.507 62.300 -0.130 0.000 1.102 284 V CB -1.108 30.520 31.823 -0.325 0.000 0.800 284 V HN 0.114 nan 8.190 nan 0.000 0.479 285 H N 0.487 119.642 119.070 0.141 0.000 2.525 285 H HA 0.246 4.798 4.556 -0.007 0.000 0.275 285 H C 2.129 177.477 175.328 0.033 0.000 0.984 285 H CA 0.777 56.798 56.048 -0.045 0.000 1.264 285 H CB 0.038 29.620 29.762 -0.299 0.000 1.432 285 H HN 0.502 nan 8.280 nan 0.000 0.549 286 G N 1.480 110.406 108.800 0.209 0.000 2.162 286 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.260 286 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.260 286 G C 0.824 175.939 174.900 0.358 0.000 0.976 286 G CA 0.818 46.080 45.100 0.271 0.000 0.655 286 G HN 0.627 nan 8.290 nan 0.000 0.533 287 T N -0.977 113.711 114.554 0.224 0.000 2.754 287 T HA 0.686 5.032 4.350 -0.007 0.000 0.286 287 T C 0.406 175.154 174.700 0.080 0.000 0.997 287 T CA 0.102 62.284 62.100 0.137 0.000 0.982 287 T CB 1.937 70.815 68.868 0.018 0.000 1.027 287 T HN 1.514 nan 8.240 nan 0.000 0.529 288 L N -1.998 119.224 121.223 -0.003 0.000 2.371 288 L HA 0.951 5.287 4.340 -0.007 0.000 0.262 288 L C -0.699 176.339 176.870 0.279 0.000 1.006 288 L CA -1.659 53.107 54.840 -0.123 0.000 0.818 288 L CB 1.720 43.349 42.059 -0.716 0.000 1.354 288 L HN 0.883 nan 8.230 nan 0.000 0.415 289 A N 1.111 124.160 122.820 0.382 0.000 2.324 289 A HA 0.868 5.184 4.320 -0.007 0.000 0.330 289 A C -0.090 177.801 177.584 0.513 0.000 1.165 289 A CA -0.076 52.281 52.037 0.534 0.000 0.813 289 A CB 1.256 20.483 19.000 0.377 0.000 1.197 289 A HN 0.903 nan 8.150 nan 0.000 0.484 290 T N -1.087 113.849 114.554 0.636 0.000 2.887 290 T HA 0.737 5.083 4.350 -0.007 0.000 0.288 290 T C -0.319 174.701 174.700 0.534 0.000 1.021 290 T CA -0.235 62.211 62.100 0.577 0.000 1.000 290 T CB 1.063 70.379 68.868 0.747 0.000 1.034 290 T HN 1.800 nan 8.240 nan 0.000 0.467 291 V N -1.062 119.006 119.914 0.257 0.000 2.823 291 V HA 1.039 5.155 4.120 -0.007 0.000 0.312 291 V C -0.031 175.873 176.094 -0.318 0.000 1.072 291 V CA -0.526 61.840 62.300 0.110 0.000 0.937 291 V CB 1.431 33.396 31.823 0.237 0.000 1.013 291 V HN 1.422 nan 8.190 nan 0.000 0.430 292 G N 0.574 109.139 108.800 -0.391 0.000 2.642 292 G HA2 0.484 4.440 3.960 -0.007 0.000 0.293 292 G HA3 0.484 4.440 3.960 -0.007 0.000 0.293 292 G C 0.195 175.029 174.900 -0.109 0.000 1.341 292 G CA 0.137 44.970 45.100 -0.445 0.000 0.916 292 G HN 0.936 nan 8.290 nan 0.000 0.474 293 S N -0.435 115.242 115.700 -0.038 0.000 2.500 293 S HA -0.113 4.353 4.470 -0.007 0.000 0.239 293 S C 1.884 176.373 174.600 -0.185 0.000 0.989 293 S CA 1.676 59.888 58.200 0.019 0.000 0.951 293 S CB -0.160 63.140 63.200 0.167 0.000 0.759 293 S HN 0.697 nan 8.310 nan 0.000 0.523 294 D N 0.367 120.511 120.400 -0.426 0.000 2.363 294 D HA 0.076 4.712 4.640 -0.007 0.000 0.226 294 D C 1.208 177.298 176.300 -0.351 0.000 1.020 294 D CA 0.854 54.322 54.000 -0.886 0.000 0.892 294 D CB -0.981 39.393 40.800 -0.710 0.000 0.900 294 D HN 0.396 nan 8.370 nan 0.000 0.531 295 G N 0.540 109.261 108.800 -0.131 0.000 2.198 295 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.257 295 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.257 295 G C -0.058 174.829 174.900 -0.022 0.000 1.042 295 G CA 0.063 45.154 45.100 -0.015 0.000 0.791 295 G HN 0.508 nan 8.290 nan 0.000 0.502 296 R N -1.038 119.462 120.500 -0.001 0.000 2.795 296 R HA 0.674 5.010 4.340 -0.007 0.000 0.275 296 R C -0.068 176.272 176.300 0.066 0.000 0.981 296 R CA -0.907 55.137 56.100 -0.093 0.000 0.917 296 R CB 1.383 31.601 30.300 -0.138 0.000 1.202 296 R HN 0.390 nan 8.270 nan 0.000 0.469 297 F N -0.905 118.994 119.950 -0.085 0.000 2.425 297 F HA 0.760 5.284 4.527 -0.004 0.000 0.331 297 F C -0.430 175.194 175.800 -0.294 0.000 1.085 297 F CA -0.724 57.224 58.000 -0.085 0.000 1.028 297 F CB 1.707 40.591 39.000 -0.193 0.000 1.177 297 F HN 0.171 nan 8.300 nan 0.000 0.487 298 S N 2.026 117.752 115.700 0.042 0.000 2.568 298 S HA 0.719 5.185 4.470 -0.007 0.000 0.293 298 S C -1.498 172.911 174.600 -0.317 0.000 1.089 298 S CA -0.544 57.428 58.200 -0.381 0.000 0.945 298 S CB 1.493 64.407 63.200 -0.477 0.000 1.077 298 S HN 0.460 nan 8.310 nan 0.000 0.485 299 F N 0.974 120.589 119.950 -0.559 0.000 2.520 299 F HA 0.696 5.220 4.527 -0.005 0.000 0.322 299 F C -0.825 174.600 175.800 -0.625 0.000 1.103 299 F CA -1.619 56.153 58.000 -0.380 0.000 0.926 299 F CB 1.137 40.004 39.000 -0.221 0.000 1.154 299 F HN 0.557 nan 8.300 nan 0.000 0.453 300 W N 0.941 122.318 121.300 0.127 0.000 3.033 300 W HA 0.432 5.088 4.660 -0.006 0.000 0.336 300 W C -1.040 175.448 176.519 -0.050 0.000 1.173 300 W CA -0.686 56.641 57.345 -0.031 0.000 1.185 300 W CB 1.275 30.659 29.460 -0.127 0.000 1.425 300 W HN 0.245 nan 8.180 nan 0.000 0.536 301 D N 1.719 122.217 120.400 0.164 0.000 2.440 301 D HA 0.171 4.807 4.640 -0.007 0.000 0.239 301 D C 0.508 176.866 176.300 0.097 0.000 1.084 301 D CA -0.592 53.462 54.000 0.091 0.000 0.843 301 D CB 1.408 42.227 40.800 0.032 0.000 1.097 301 D HN 0.448 nan 8.370 nan 0.000 0.531 302 K N 2.093 122.563 120.400 0.118 0.000 2.459 302 K HA 0.096 4.412 4.320 -0.007 0.000 0.193 302 K C 0.608 177.335 176.600 0.212 0.000 1.030 302 K CA 0.665 57.068 56.287 0.192 0.000 1.026 302 K CB 0.479 33.064 32.500 0.143 0.000 0.809 302 K HN 0.116 nan 8.250 nan 0.000 0.504 303 D N 1.247 121.714 120.400 0.112 0.000 2.202 303 D HA 0.043 4.679 4.640 -0.007 0.000 0.214 303 D C 1.764 178.074 176.300 0.016 0.000 0.967 303 D CA 1.448 55.497 54.000 0.082 0.000 0.871 303 D CB -0.105 40.736 40.800 0.067 0.000 1.020 303 D HN 0.329 nan 8.370 nan 0.000 0.474 304 A N 0.526 123.348 122.820 0.004 0.000 2.119 304 A HA -0.019 4.297 4.320 -0.007 0.000 0.216 304 A C 0.598 178.150 177.584 -0.053 0.000 1.152 304 A CA 0.243 52.264 52.037 -0.028 0.000 0.708 304 A CB -0.293 18.693 19.000 -0.022 0.000 0.805 304 A HN 0.217 nan 8.150 nan 0.000 0.460 305 R N -0.168 120.309 120.500 -0.038 0.000 3.261 305 R HA -0.120 4.216 4.340 -0.007 0.000 0.257 305 R C -0.485 175.798 176.300 -0.028 0.000 1.014 305 R CA 0.791 56.850 56.100 -0.069 0.000 0.681 305 R CB -2.891 27.260 30.300 -0.249 0.000 1.155 305 R HN 0.710 nan 8.270 nan 0.000 0.424 306 T N -2.914 111.649 114.554 0.015 0.000 2.906 306 T HA 0.484 4.830 4.350 -0.007 0.000 0.295 306 T C -0.362 174.392 174.700 0.090 0.000 1.061 306 T CA -1.194 60.925 62.100 0.031 0.000 1.000 306 T CB 2.845 71.708 68.868 -0.009 0.000 1.103 306 T HN 0.251 nan 8.240 nan 0.000 0.486 307 K N 2.025 122.437 120.400 0.020 0.000 2.248 307 K HA 0.403 4.719 4.320 -0.007 0.000 0.281 307 K C 0.346 176.802 176.600 -0.240 0.000 1.054 307 K CA -0.720 55.413 56.287 -0.256 0.000 0.903 307 K CB 0.607 32.867 32.500 -0.400 0.000 1.077 307 K HN 0.669 nan 8.250 nan 0.000 0.474 308 L N 2.899 123.968 121.223 -0.258 0.000 2.249 308 L HA 0.155 4.491 4.340 -0.007 0.000 0.207 308 L C 0.750 177.528 176.870 -0.154 0.000 1.090 308 L CA 0.587 55.343 54.840 -0.139 0.000 0.802 308 L CB 0.041 42.073 42.059 -0.045 0.000 0.947 308 L HN 0.614 nan 8.230 nan 0.000 0.453 309 K N -0.828 119.406 120.400 -0.277 0.000 2.598 309 K HA 0.327 4.643 4.320 -0.007 0.000 0.271 309 K C -1.532 174.763 176.600 -0.507 0.000 0.947 309 K CA -0.394 55.713 56.287 -0.301 0.000 0.854 309 K CB 2.177 34.580 32.500 -0.162 0.000 1.401 309 K HN -0.289 nan 8.250 nan 0.000 0.415 310 T N 1.565 115.847 114.554 -0.454 0.000 2.841 310 T HA 0.325 4.671 4.350 -0.007 0.000 0.283 310 T C -0.386 173.974 174.700 -0.567 0.000 1.000 310 T CA -0.700 61.087 62.100 -0.522 0.000 0.977 310 T CB 1.468 70.097 68.868 -0.398 0.000 0.979 310 T HN 0.657 nan 8.240 nan 0.000 0.446 311 S N 2.575 117.754 115.700 -0.870 0.000 2.624 311 S HA 0.369 4.835 4.470 -0.007 0.000 0.263 311 S C 0.167 174.449 174.600 -0.530 0.000 1.287 311 S CA -0.901 56.734 58.200 -0.942 0.000 0.990 311 S CB 0.403 62.528 63.200 -1.792 0.000 0.950 311 S HN 0.570 nan 8.310 nan 0.000 0.561 312 E N 0.661 120.622 120.200 -0.397 0.000 2.422 312 E HA 0.038 4.384 4.350 -0.007 0.000 0.260 312 E C -0.074 176.378 176.600 -0.245 0.000 1.108 312 E CA 0.030 56.275 56.400 -0.259 0.000 0.943 312 E CB 0.268 29.854 29.700 -0.191 0.000 0.961 312 E HN 0.734 nan 8.360 nan 0.000 0.443 313 Q N 1.477 121.179 119.800 -0.164 0.000 2.294 313 Q HA 0.192 4.527 4.340 -0.007 0.000 0.257 313 Q C -0.715 175.240 176.000 -0.075 0.000 0.955 313 Q CA -0.609 55.120 55.803 -0.123 0.000 0.936 313 Q CB 0.499 29.179 28.738 -0.096 0.000 1.188 313 Q HN 0.233 nan 8.270 nan 0.000 0.420 314 L N 2.980 124.183 121.223 -0.033 0.000 2.475 314 L HA 0.050 4.386 4.340 -0.007 0.000 0.253 314 L C 0.977 177.879 176.870 0.054 0.000 1.198 314 L CA 0.484 55.346 54.840 0.036 0.000 0.814 314 L CB 0.534 42.679 42.059 0.145 0.000 1.134 314 L HN 0.788 nan 8.230 nan 0.000 0.478 315 D N -1.157 119.301 120.400 0.097 0.000 2.340 315 D HA -0.005 4.631 4.640 -0.007 0.000 0.220 315 D C 0.030 176.410 176.300 0.134 0.000 1.039 315 D CA 0.065 54.127 54.000 0.102 0.000 0.866 315 D CB 0.057 40.925 40.800 0.114 0.000 0.913 315 D HN 0.599 nan 8.370 nan 0.000 0.523 316 Q N -1.937 117.960 119.800 0.163 0.000 2.590 316 Q HA 0.543 4.879 4.340 -0.007 0.000 0.295 316 Q C -3.243 172.861 176.000 0.174 0.000 0.973 316 Q CA -2.206 53.711 55.803 0.190 0.000 0.768 316 Q CB 1.035 29.918 28.738 0.242 0.000 1.479 316 Q HN -0.268 nan 8.270 nan 0.000 0.419 317 P HA 0.088 nan 4.420 nan 0.000 0.268 317 P C -0.840 176.557 177.300 0.162 0.000 1.208 317 P CA 0.188 63.360 63.100 0.120 0.000 0.777 317 P CB 0.407 32.164 31.700 0.094 0.000 0.875 318 I N 1.387 122.047 120.570 0.151 0.000 2.315 318 I HA 0.079 4.245 4.170 -0.007 0.000 0.291 318 I C 1.285 177.487 176.117 0.142 0.000 1.006 318 I CA 0.284 61.712 61.300 0.212 0.000 1.265 318 I CB 1.134 39.307 38.000 0.289 0.000 1.387 318 I HN 0.354 nan 8.210 nan 0.000 0.475 319 S N 4.262 120.047 115.700 0.141 0.000 2.511 319 S HA 0.567 5.033 4.470 -0.007 0.000 0.214 319 S C 0.454 175.120 174.600 0.111 0.000 0.997 319 S CA 0.030 58.292 58.200 0.103 0.000 0.908 319 S CB 0.480 63.738 63.200 0.096 0.000 0.803 319 S HN 0.734 nan 8.310 nan 0.000 0.504 320 A N 0.136 123.031 122.820 0.126 0.000 2.597 320 A HA 0.668 4.984 4.320 -0.007 0.000 0.292 320 A C -0.755 176.891 177.584 0.103 0.000 1.057 320 A CA -0.482 51.624 52.037 0.114 0.000 0.674 320 A CB 0.664 19.721 19.000 0.096 0.000 1.278 320 A HN 1.288 nan 8.150 nan 0.000 0.416 321 C N -0.661 118.690 119.300 0.086 0.000 3.311 321 C HA 0.978 5.434 4.460 -0.007 0.000 0.325 321 C C -0.334 174.662 174.990 0.011 0.000 1.352 321 C CA -0.489 58.516 59.018 -0.021 0.000 1.308 321 C CB 0.600 28.359 27.740 0.032 0.000 1.619 321 C HN 2.622 nan 8.230 nan 0.000 0.469 322 C N -0.377 118.857 119.300 -0.110 0.000 3.275 322 C HA 0.853 5.309 4.460 -0.007 0.000 0.340 322 C C -1.425 173.539 174.990 -0.044 0.000 1.366 322 C CA -0.699 58.354 59.018 0.058 0.000 1.227 322 C CB 0.248 28.114 27.740 0.210 0.000 1.512 322 C HN 1.011 nan 8.230 nan 0.000 0.461 323 F N 2.501 122.637 119.950 0.309 0.000 2.507 323 F HA 0.551 5.073 4.527 -0.007 0.000 0.327 323 F C 0.983 176.818 175.800 0.057 0.000 1.068 323 F CA -0.209 57.892 58.000 0.169 0.000 0.965 323 F CB 1.346 40.361 39.000 0.024 0.000 1.192 323 F HN 0.932 nan 8.300 nan 0.000 0.476 324 N N 0.877 119.440 118.700 -0.228 0.000 2.294 324 N HA -0.072 4.664 4.740 -0.007 0.000 0.248 324 N C 0.968 176.336 175.510 -0.237 0.000 1.300 324 N CA 0.201 52.882 53.050 -0.615 0.000 0.925 324 N CB 0.035 37.785 38.487 -1.229 0.000 1.188 324 N HN 0.875 nan 8.380 nan 0.000 0.512 325 H N -0.942 118.022 119.070 -0.176 0.000 2.422 325 H HA -0.088 4.464 4.556 -0.006 0.000 0.298 325 H C 0.789 176.037 175.328 -0.134 0.000 1.098 325 H CA 2.032 58.019 56.048 -0.102 0.000 1.315 325 H CB -0.372 29.336 29.762 -0.090 0.000 1.382 325 H HN 0.734 nan 8.280 nan 0.000 0.523 326 N N -0.571 117.704 118.700 -0.708 0.000 2.236 326 N HA 0.114 4.850 4.740 -0.007 0.000 0.196 326 N C 1.398 176.637 175.510 -0.452 0.000 1.114 326 N CA 0.380 53.148 53.050 -0.471 0.000 0.859 326 N CB 0.361 38.563 38.487 -0.474 0.000 0.982 326 N HN 0.634 nan 8.380 nan 0.000 0.493 327 G N 0.580 109.085 108.800 -0.491 0.000 2.168 327 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.263 327 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.263 327 G C 0.752 175.553 174.900 -0.166 0.000 0.977 327 G CA 0.417 45.153 45.100 -0.607 0.000 0.659 327 G HN 0.413 nan 8.290 nan 0.000 0.533 328 N N -0.108 118.477 118.700 -0.191 0.000 2.459 328 N HA 0.107 4.843 4.740 -0.007 0.000 0.181 328 N C 0.889 176.324 175.510 -0.125 0.000 1.046 328 N CA 0.960 53.930 53.050 -0.133 0.000 0.904 328 N CB 0.116 38.482 38.487 -0.202 0.000 0.964 328 N HN 0.624 nan 8.380 nan 0.000 0.444 329 I N -0.094 120.413 120.570 -0.105 0.000 2.498 329 I HA 0.256 4.422 4.170 -0.007 0.000 0.290 329 I C -1.052 175.181 176.117 0.193 0.000 1.032 329 I CA -0.933 60.366 61.300 -0.003 0.000 1.073 329 I CB 2.011 39.937 38.000 -0.123 0.000 1.251 329 I HN -0.203 nan 8.210 nan 0.000 0.426 330 F N 5.985 126.000 119.950 0.108 0.000 2.427 330 F HA 0.795 5.317 4.527 -0.007 0.000 0.346 330 F C -0.179 175.709 175.800 0.148 0.000 1.120 330 F CA -0.429 57.548 58.000 -0.038 0.000 1.033 330 F CB 1.121 40.063 39.000 -0.097 0.000 1.126 330 F HN 0.505 nan 8.300 nan 0.000 0.462 331 A N 6.030 128.604 122.820 -0.410 0.000 2.330 331 A HA 0.692 5.008 4.320 -0.007 0.000 0.327 331 A C -1.944 175.327 177.584 -0.522 0.000 1.155 331 A CA -0.493 51.375 52.037 -0.282 0.000 0.803 331 A CB 0.590 19.568 19.000 -0.038 0.000 1.208 331 A HN 0.887 nan 8.150 nan 0.000 0.477 332 Y N -0.647 119.396 120.300 -0.429 0.000 2.504 332 Y HA 0.771 5.317 4.550 -0.007 0.000 0.344 332 Y C -0.298 175.573 175.900 -0.048 0.000 1.023 332 Y CA -1.363 56.586 58.100 -0.252 0.000 1.020 332 Y CB 1.172 39.529 38.460 -0.171 0.000 1.282 332 Y HN 0.841 nan 8.280 nan 0.000 0.454 333 A N 2.064 124.918 122.820 0.055 0.000 2.276 333 A HA 0.595 4.911 4.320 -0.007 0.000 0.316 333 A C -0.386 177.274 177.584 0.127 0.000 1.229 333 A CA -0.620 51.410 52.037 -0.012 0.000 0.851 333 A CB 0.781 19.785 19.000 0.007 0.000 1.165 333 A HN 0.818 nan 8.150 nan 0.000 0.513 334 S N 2.272 118.031 115.700 0.100 0.000 2.404 334 S HA 0.621 5.087 4.470 -0.007 0.000 0.309 334 S C -0.307 174.409 174.600 0.194 0.000 1.076 334 S CA -0.177 58.169 58.200 0.244 0.000 1.095 334 S CB -0.291 63.143 63.200 0.390 0.000 0.972 334 S HN 0.746 nan 8.310 nan 0.000 0.484 335 S N 3.369 119.187 115.700 0.197 0.000 2.533 335 S HA 0.305 4.771 4.470 -0.007 0.000 0.271 335 S C -1.556 173.184 174.600 0.233 0.000 1.143 335 S CA -0.638 57.680 58.200 0.196 0.000 0.891 335 S CB 0.783 64.073 63.200 0.149 0.000 1.105 335 S HN 0.722 nan 8.310 nan 0.000 0.468 336 Y N 3.421 123.820 120.300 0.165 0.000 2.610 336 Y HA 0.126 4.672 4.550 -0.007 0.000 0.332 336 Y C 1.028 177.007 175.900 0.131 0.000 1.201 336 Y CA 0.105 58.308 58.100 0.171 0.000 1.465 336 Y CB 0.552 39.168 38.460 0.259 0.000 1.283 336 Y HN 0.791 nan 8.280 nan 0.000 0.563 337 D N 3.672 123.716 120.400 -0.594 0.000 2.431 337 D HA -0.052 4.584 4.640 -0.007 0.000 0.213 337 D C 0.681 176.717 176.300 -0.440 0.000 1.130 337 D CA -0.136 53.627 54.000 -0.394 0.000 0.834 337 D CB -0.554 40.138 40.800 -0.181 0.000 0.985 337 D HN 0.869 nan 8.370 nan 0.000 0.504 338 W N 1.438 121.915 121.300 -1.372 0.000 2.560 338 W HA -0.329 4.328 4.660 -0.006 0.000 0.279 338 W C 0.909 177.202 176.519 -0.377 0.000 1.090 338 W CA 0.883 57.791 57.345 -0.729 0.000 0.535 338 W CB -1.776 27.438 29.460 -0.409 0.000 2.121 338 W HN 0.247 nan 8.180 nan 0.000 1.314 339 S N -0.553 114.947 115.700 -0.333 0.000 2.500 339 S HA -0.088 4.378 4.470 -0.007 0.000 0.239 339 S C 1.123 175.663 174.600 -0.101 0.000 0.989 339 S CA 1.356 59.482 58.200 -0.124 0.000 0.951 339 S CB -0.058 63.101 63.200 -0.068 0.000 0.759 339 S HN 0.438 nan 8.310 nan 0.000 0.523 340 K N 0.933 121.276 120.400 -0.094 0.000 2.506 340 K HA 0.412 4.728 4.320 -0.007 0.000 0.204 340 K C 0.779 177.328 176.600 -0.085 0.000 1.045 340 K CA 0.156 56.319 56.287 -0.206 0.000 1.074 340 K CB 0.924 33.006 32.500 -0.697 0.000 0.842 340 K HN 0.434 nan 8.250 nan 0.000 0.514 341 G N 1.955 110.660 108.800 -0.158 0.000 2.741 341 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.222 341 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.222 341 G C 0.458 174.965 174.900 -0.657 0.000 1.364 341 G CA 0.142 45.051 45.100 -0.318 0.000 0.866 341 G HN 0.484 nan 8.290 nan 0.000 0.555 342 H N 0.281 119.026 119.070 -0.543 0.000 2.457 342 H HA 0.065 4.617 4.556 -0.006 0.000 0.294 342 H C 1.952 177.135 175.328 -0.241 0.000 1.064 342 H CA 1.901 57.651 56.048 -0.497 0.000 1.330 342 H CB -0.138 29.650 29.762 0.043 0.000 1.395 342 H HN 0.731 nan 8.280 nan 0.000 0.541 343 E N -0.092 119.621 120.200 -0.812 0.000 2.338 343 E HA -0.056 4.290 4.350 -0.007 0.000 0.197 343 E C 0.462 176.701 176.600 -0.601 0.000 1.007 343 E CA 0.534 56.514 56.400 -0.700 0.000 0.849 343 E CB 0.021 29.349 29.700 -0.620 0.000 0.774 343 E HN 0.457 nan 8.360 nan 0.000 0.506 344 F N -1.078 118.599 119.950 -0.455 0.000 2.653 344 F HA 0.133 4.655 4.527 -0.008 0.000 0.304 344 F C 0.341 175.651 175.800 -0.817 0.000 1.092 344 F CA -0.540 57.162 58.000 -0.497 0.000 1.279 344 F CB 0.135 38.912 39.000 -0.371 0.000 1.044 344 F HN -0.053 nan 8.300 nan 0.000 0.564 345 Y N 2.118 121.979 120.300 -0.732 0.000 2.436 345 Y HA 0.197 4.743 4.550 -0.007 0.000 0.336 345 Y C 0.212 175.933 175.900 -0.298 0.000 1.049 345 Y CA -0.503 57.240 58.100 -0.595 0.000 1.294 345 Y CB 0.240 38.521 38.460 -0.298 0.000 1.179 345 Y HN -0.108 nan 8.280 nan 0.000 0.520 346 N N 9.084 127.463 118.700 -0.536 0.000 2.621 346 N HA 0.259 4.995 4.740 -0.007 0.000 0.237 346 N C -2.171 172.967 175.510 -0.619 0.000 0.997 346 N CA -2.534 50.235 53.050 -0.468 0.000 0.918 346 N CB 1.211 39.544 38.487 -0.256 0.000 1.122 346 N HN 0.429 nan 8.380 nan 0.000 0.510 347 P HA -0.056 nan 4.420 nan 0.000 0.234 347 P C 0.305 177.459 177.300 -0.245 0.000 1.167 347 P CA 0.997 63.714 63.100 -0.638 0.000 0.763 347 P CB 0.555 32.006 31.700 -0.415 0.000 0.835 348 Q N -0.784 118.894 119.800 -0.202 0.000 2.352 348 Q HA 0.094 4.430 4.340 -0.007 0.000 0.212 348 Q C 0.856 176.803 176.000 -0.087 0.000 0.888 348 Q CA -0.063 55.673 55.803 -0.112 0.000 0.934 348 Q CB 0.228 28.912 28.738 -0.092 0.000 1.093 348 Q HN 0.154 nan 8.270 nan 0.000 0.523 349 K N 1.995 122.338 120.400 -0.094 0.000 2.412 349 K HA 0.035 4.351 4.320 -0.007 0.000 0.281 349 K C -0.375 176.199 176.600 -0.043 0.000 1.027 349 K CA 0.028 56.292 56.287 -0.038 0.000 0.989 349 K CB 0.561 33.053 32.500 -0.013 0.000 0.935 349 K HN -0.175 nan 8.250 nan 0.000 0.475 350 K N 3.039 123.397 120.400 -0.070 0.000 2.237 350 K HA 0.079 4.395 4.320 -0.007 0.000 0.270 350 K C -0.428 175.958 176.600 -0.356 0.000 1.015 350 K CA -0.367 55.761 56.287 -0.265 0.000 0.949 350 K CB 0.565 32.800 32.500 -0.442 0.000 0.976 350 K HN 0.642 nan 8.250 nan 0.000 0.472 351 N N 2.208 120.662 118.700 -0.410 0.000 2.443 351 N HA 0.263 4.999 4.740 -0.007 0.000 0.295 351 N C -1.278 173.863 175.510 -0.615 0.000 1.076 351 N CA -0.183 52.685 53.050 -0.304 0.000 0.919 351 N CB 1.043 39.475 38.487 -0.093 0.000 1.176 351 N HN 0.353 nan 8.380 nan 0.000 0.487 352 Y N 0.288 120.459 120.300 -0.215 0.000 2.512 352 Y HA 0.529 5.076 4.550 -0.005 0.000 0.348 352 Y C 0.001 175.504 175.900 -0.663 0.000 0.990 352 Y CA -0.827 56.955 58.100 -0.529 0.000 1.033 352 Y CB 1.786 39.691 38.460 -0.924 0.000 1.259 352 Y HN 0.241 nan 8.280 nan 0.000 0.461 353 I N 3.182 123.414 120.570 -0.562 0.000 2.378 353 I HA 0.382 4.548 4.170 -0.007 0.000 0.291 353 I C -1.110 174.585 176.117 -0.702 0.000 0.992 353 I CA -0.385 60.561 61.300 -0.590 0.000 1.154 353 I CB 0.996 38.675 38.000 -0.535 0.000 1.315 353 I HN 0.417 nan 8.210 nan 0.000 0.448 354 F N 6.031 125.673 119.950 -0.514 0.000 2.492 354 F HA 0.646 5.171 4.527 -0.005 0.000 0.327 354 F C -0.242 175.292 175.800 -0.444 0.000 1.079 354 F CA -0.893 56.769 58.000 -0.563 0.000 0.967 354 F CB 1.680 40.119 39.000 -0.935 0.000 1.169 354 F HN 0.089 nan 8.300 nan 0.000 0.472 355 L N 2.696 123.933 121.223 0.024 0.000 2.362 355 L HA 0.688 5.024 4.340 -0.007 0.000 0.271 355 L C -0.658 176.457 176.870 0.408 0.000 1.002 355 L CA -0.869 54.077 54.840 0.177 0.000 0.818 355 L CB 2.456 44.581 42.059 0.111 0.000 1.298 355 L HN 0.607 nan 8.230 nan 0.000 0.420 356 R N 1.400 122.239 120.500 0.565 0.000 2.621 356 R HA 0.368 4.704 4.340 -0.007 0.000 0.284 356 R C -1.174 175.341 176.300 0.357 0.000 0.998 356 R CA -0.742 55.681 56.100 0.539 0.000 0.895 356 R CB 1.652 32.247 30.300 0.492 0.000 1.195 356 R HN 0.550 nan 8.270 nan 0.000 0.450 357 N N 2.956 121.737 118.700 0.134 0.000 2.508 357 N HA 0.134 4.870 4.740 -0.007 0.000 0.253 357 N C -0.307 175.234 175.510 0.051 0.000 1.145 357 N CA 0.188 53.185 53.050 -0.089 0.000 0.973 357 N CB 1.592 39.916 38.487 -0.272 0.000 1.305 357 N HN 0.636 nan 8.380 nan 0.000 0.506 358 A N 0.929 123.808 122.820 0.098 0.000 2.430 358 A HA 0.354 4.670 4.320 -0.007 0.000 0.243 358 A C 1.833 179.391 177.584 -0.044 0.000 1.254 358 A CA 0.132 52.201 52.037 0.053 0.000 0.914 358 A CB 0.150 19.143 19.000 -0.010 0.000 0.998 358 A HN 0.512 nan 8.150 nan 0.000 0.515 359 A N 0.415 123.246 122.820 0.019 0.000 1.908 359 A HA -0.161 4.155 4.320 -0.007 0.000 0.218 359 A C 1.837 179.370 177.584 -0.085 0.000 1.181 359 A CA 1.703 53.754 52.037 0.023 0.000 0.627 359 A CB -0.273 18.786 19.000 0.097 0.000 0.818 359 A HN 0.406 nan 8.150 nan 0.000 0.445 360 E N -0.180 119.976 120.200 -0.073 0.000 2.285 360 E HA -0.099 4.247 4.350 -0.007 0.000 0.194 360 E C 1.714 178.232 176.600 -0.136 0.000 0.997 360 E CA 0.781 57.111 56.400 -0.118 0.000 0.845 360 E CB -0.251 29.405 29.700 -0.072 0.000 0.782 360 E HN 0.776 nan 8.360 nan 0.000 0.491 361 E N 0.237 120.384 120.200 -0.088 0.000 2.268 361 E HA -0.071 4.275 4.350 -0.007 0.000 0.195 361 E C 1.448 177.963 176.600 -0.142 0.000 0.995 361 E CA 0.416 56.799 56.400 -0.028 0.000 0.836 361 E CB 0.110 29.912 29.700 0.169 0.000 0.763 361 E HN 0.139 nan 8.360 nan 0.000 0.491 362 L N 0.309 121.340 121.223 -0.321 0.000 2.640 362 L HA 0.122 4.458 4.340 -0.007 0.000 0.230 362 L C 0.664 177.272 176.870 -0.437 0.000 1.123 362 L CA 0.007 54.605 54.840 -0.404 0.000 0.900 362 L CB 0.463 42.192 42.059 -0.550 0.000 1.146 362 L HN -0.167 nan 8.230 nan 0.000 0.484 363 K N 1.980 122.061 120.400 -0.531 0.000 2.264 363 K HA 0.332 4.648 4.320 -0.007 0.000 0.277 363 K C -2.381 173.986 176.600 -0.389 0.000 1.067 363 K CA -1.811 54.006 56.287 -0.782 0.000 0.900 363 K CB 1.157 33.160 32.500 -0.828 0.000 1.124 363 K HN -0.180 nan 8.250 nan 0.000 0.469 364 P HA 0.085 nan 4.420 nan 0.000 0.271 364 P C -0.582 176.630 177.300 -0.148 0.000 1.216 364 P CA -0.280 62.721 63.100 -0.165 0.000 0.776 364 P CB 0.759 32.394 31.700 -0.108 0.000 0.881 365 R N 0.000 120.433 120.500 -0.111 0.000 2.786 365 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 365 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 365 R CB 0.000 30.255 30.300 -0.076 0.000 0.687 365 R HN 0.000 nan 8.270 nan 0.000 0.535