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 2hsa_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLFSPYKMGK FNLSHRVVLA PMTRCRALNN IPQAALGEYY EQRATAGGFL DATA SEQUENCE ITEGTMISPT SAGFPHVPGI FTKEQVREWK KIVDVVHAKG AVIFCQLWHV DATA SEQUENCE GRASHEVYQP AGAAPISSTE KPISNRWRIL MPDGTHGIYP KPRAIGTYEI DATA SEQUENCE SQVVEDYRRS ALNAIEAGFD GIEIHGAHGY LIDQFLKDGI NDRTDEYGGS DATA SEQUENCE LANRCKFITQ VVQAVVSAIG ADRVGVRVSP AIDHLDAMDS NPLSLGLAVV DATA SEQUENCE ERLNKIQLHS GSKLAYLHVT QPRYVAYGQT EAGRLGSEEE EARLMRTLRN DATA SEQUENCE AYQGTFICSG GYTRELGIEA VAQGDADLVS YGRLFISNPD LVMRIKLNAP DATA SEQUENCE LNKYNRKTFY TQDPVVGYTD YPFL 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.358 177.300 0.097 0.000 1.155 11 P CA 0.000 63.162 63.100 0.104 0.000 0.800 11 P CB 0.000 31.745 31.700 0.076 0.000 0.726 12 L N -0.869 120.418 121.223 0.106 0.000 2.450 12 L HA 0.023 4.362 4.340 -0.000 0.000 0.224 12 L C 0.962 177.706 176.870 -0.211 0.000 1.149 12 L CA 1.127 55.950 54.840 -0.029 0.000 0.816 12 L CB -0.342 41.697 42.059 -0.034 0.000 0.932 12 L HN 0.031 nan 8.230 nan 0.000 0.449 13 F N -1.077 118.919 119.950 0.076 0.000 2.654 13 F HA 0.110 4.636 4.527 -0.000 0.000 0.303 13 F C 1.342 177.200 175.800 0.097 0.000 1.099 13 F CA -0.647 57.416 58.000 0.104 0.000 1.270 13 F CB 0.205 39.245 39.000 0.065 0.000 1.024 13 F HN -0.101 nan 8.300 nan 0.000 0.548 14 S N 0.954 116.758 115.700 0.174 0.000 2.481 14 S HA 0.372 4.841 4.470 -0.000 0.000 0.276 14 S C -2.652 172.022 174.600 0.123 0.000 1.247 14 S CA -1.553 56.730 58.200 0.137 0.000 1.053 14 S CB 0.638 63.905 63.200 0.112 0.000 0.925 14 S HN -0.123 nan 8.310 nan 0.000 0.491 15 P HA 0.074 nan 4.420 nan 0.000 0.266 15 P C -1.133 176.244 177.300 0.128 0.000 1.186 15 P CA 0.169 63.325 63.100 0.094 0.000 0.767 15 P CB 0.090 31.827 31.700 0.061 0.000 0.820 16 Y N 1.855 122.141 120.300 -0.024 0.000 2.406 16 Y HA 0.395 4.945 4.550 -0.000 0.000 0.340 16 Y C -0.444 175.440 175.900 -0.026 0.000 0.975 16 Y CA -1.033 57.051 58.100 -0.026 0.000 1.056 16 Y CB 1.773 40.207 38.460 -0.044 0.000 1.210 16 Y HN 0.064 nan 8.280 nan 0.000 0.448 17 K N 7.333 127.235 120.400 -0.830 0.000 2.264 17 K HA 0.272 4.591 4.320 -0.000 0.000 0.277 17 K C -1.128 175.083 176.600 -0.648 0.000 1.067 17 K CA -0.358 55.607 56.287 -0.537 0.000 0.900 17 K CB 0.798 33.079 32.500 -0.365 0.000 1.124 17 K HN 0.960 nan 8.250 nan 0.000 0.469 18 M N 4.283 123.770 119.600 -0.189 0.000 2.060 18 M HA 0.199 4.679 4.480 -0.000 0.000 0.342 18 M C 0.542 176.937 176.300 0.157 0.000 1.031 18 M CA 0.288 55.622 55.300 0.056 0.000 0.981 18 M CB 0.369 33.041 32.600 0.121 0.000 1.376 18 M HN 0.876 nan 8.290 nan 0.000 0.397 19 G N 4.755 113.588 108.800 0.055 0.000 2.591 19 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.298 19 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.298 19 G C 0.157 174.979 174.900 -0.130 0.000 1.195 19 G CA 0.714 45.823 45.100 0.015 0.000 0.989 19 G HN 0.931 nan 8.290 nan 0.000 0.551 20 K N 0.183 120.366 120.400 -0.361 0.000 2.469 20 K HA 0.495 4.814 4.320 -0.000 0.000 0.201 20 K C -0.201 176.039 176.600 -0.599 0.000 1.028 20 K CA -0.043 55.955 56.287 -0.482 0.000 1.170 20 K CB -0.066 32.105 32.500 -0.548 0.000 0.874 20 K HN 0.270 nan 8.250 nan 0.000 0.507 21 F N 1.354 121.260 119.950 -0.073 0.000 2.402 21 F HA 0.292 4.818 4.527 -0.000 0.000 0.355 21 F C 0.466 176.204 175.800 -0.104 0.000 1.123 21 F CA -0.888 57.063 58.000 -0.082 0.000 1.021 21 F CB 1.097 40.030 39.000 -0.112 0.000 1.160 21 F HN 0.151 nan 8.300 nan 0.000 0.451 22 N N 5.621 124.357 118.700 0.059 0.000 2.521 22 N HA 0.543 5.283 4.740 -0.000 0.000 0.236 22 N C -0.579 174.942 175.510 0.019 0.000 1.067 22 N CA -0.514 52.538 53.050 0.003 0.000 0.939 22 N CB 0.235 38.713 38.487 -0.014 0.000 1.201 22 N HN 0.599 nan 8.380 nan 0.000 0.511 23 L N 1.187 122.414 121.223 0.006 0.000 2.326 23 L HA 0.262 4.602 4.340 -0.000 0.000 0.278 23 L C 1.707 178.547 176.870 -0.050 0.000 1.092 23 L CA -0.626 54.189 54.840 -0.041 0.000 0.810 23 L CB 1.563 43.601 42.059 -0.036 0.000 1.153 23 L HN 0.695 nan 8.230 nan 0.000 0.439 24 S N 0.395 116.026 115.700 -0.115 0.000 2.470 24 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 24 S C 0.266 174.887 174.600 0.035 0.000 1.006 24 S CA 0.193 58.388 58.200 -0.008 0.000 0.934 24 S CB -0.305 62.940 63.200 0.075 0.000 0.778 24 S HN 0.858 nan 8.310 nan 0.000 0.517 25 H N -1.831 117.220 119.070 -0.032 0.000 2.990 25 H HA 0.698 5.254 4.556 -0.000 0.000 0.336 25 H C -0.081 175.130 175.328 -0.194 0.000 1.306 25 H CA -1.291 54.616 56.048 -0.235 0.000 1.118 25 H CB 0.582 29.977 29.762 -0.613 0.000 1.856 25 H HN -0.244 nan 8.280 nan 0.000 0.538 26 R N 0.691 121.133 120.500 -0.097 0.000 2.359 26 R HA 0.228 4.568 4.340 -0.000 0.000 0.231 26 R C -0.338 175.952 176.300 -0.016 0.000 0.913 26 R CA -0.150 55.901 56.100 -0.083 0.000 1.075 26 R CB -0.095 30.135 30.300 -0.116 0.000 1.087 26 R HN 0.386 nan 8.270 nan 0.000 0.515 27 V N 2.208 122.175 119.914 0.087 0.000 2.389 27 V HA 0.165 4.285 4.120 -0.000 0.000 0.264 27 V C 0.428 176.665 176.094 0.239 0.000 1.049 27 V CA -0.467 61.896 62.300 0.106 0.000 0.932 27 V CB 1.374 33.096 31.823 -0.167 0.000 1.011 27 V HN -0.188 nan 8.190 nan 0.000 0.475 28 V N 6.084 126.116 119.914 0.196 0.000 2.547 28 V HA 0.388 4.508 4.120 -0.000 0.000 0.299 28 V C -0.079 176.078 176.094 0.105 0.000 1.040 28 V CA -0.785 61.544 62.300 0.047 0.000 0.913 28 V CB 1.904 33.607 31.823 -0.199 0.000 0.992 28 V HN 0.710 nan 8.190 nan 0.000 0.449 29 L N 5.089 126.187 121.223 -0.209 0.000 2.342 29 L HA 0.636 4.976 4.340 -0.000 0.000 0.285 29 L C 0.651 177.325 176.870 -0.326 0.000 1.095 29 L CA 0.210 54.744 54.840 -0.509 0.000 0.843 29 L CB 0.137 41.659 42.059 -0.895 0.000 1.201 29 L HN 0.797 nan 8.230 nan 0.000 0.445 30 A N 7.942 130.671 122.820 -0.151 0.000 2.445 30 A HA 0.473 4.793 4.320 -0.000 0.000 0.242 30 A C -2.258 175.238 177.584 -0.146 0.000 1.075 30 A CA -0.969 50.997 52.037 -0.117 0.000 0.777 30 A CB -0.693 18.273 19.000 -0.056 0.000 1.013 30 A HN 0.694 nan 8.150 nan 0.000 0.493 31 P HA 0.201 nan 4.420 nan 0.000 0.271 31 P C -0.921 176.285 177.300 -0.157 0.000 1.226 31 P CA 0.633 63.639 63.100 -0.157 0.000 0.765 31 P CB 0.458 32.014 31.700 -0.240 0.000 0.835 32 M N 2.035 121.587 119.600 -0.080 0.000 2.183 32 M HA 0.173 4.653 4.480 -0.000 0.000 0.277 32 M C -0.134 176.134 176.300 -0.052 0.000 0.995 32 M CA -0.316 54.928 55.300 -0.095 0.000 0.969 32 M CB 2.250 34.793 32.600 -0.095 0.000 1.659 32 M HN 0.115 nan 8.290 nan 0.000 0.462 33 T N 3.542 118.027 114.554 -0.115 0.000 2.867 33 T HA 0.172 4.522 4.350 -0.000 0.000 0.297 33 T C 1.001 175.764 174.700 0.105 0.000 0.989 33 T CA 0.098 62.160 62.100 -0.063 0.000 1.159 33 T CB 0.459 69.138 68.868 -0.315 0.000 0.928 33 T HN 0.520 nan 8.240 nan 0.000 0.538 34 R N 0.886 121.432 120.500 0.075 0.000 2.521 34 R HA 0.206 4.546 4.340 -0.000 0.000 0.289 34 R C 0.698 177.021 176.300 0.039 0.000 0.936 34 R CA -0.156 55.968 56.100 0.040 0.000 1.089 34 R CB -0.843 29.368 30.300 -0.147 0.000 1.348 34 R HN 0.848 nan 8.270 nan 0.000 0.536 35 C N 1.547 120.895 119.300 0.080 0.000 4.365 35 C HA -0.132 4.328 4.460 -0.000 0.000 0.299 35 C C 1.330 176.304 174.990 -0.026 0.000 1.409 35 C CA 0.705 59.788 59.018 0.107 0.000 2.007 35 C CB -1.872 26.017 27.740 0.248 0.000 1.264 35 C HN 0.387 nan 8.230 nan 0.000 0.777 36 R N 0.403 120.780 120.500 -0.205 0.000 2.334 36 R HA 0.398 4.738 4.340 -0.000 0.000 0.212 36 R C 1.224 177.416 176.300 -0.180 0.000 0.897 36 R CA 0.906 56.811 56.100 -0.325 0.000 1.056 36 R CB 0.147 29.997 30.300 -0.750 0.000 1.046 36 R HN 0.628 nan 8.270 nan 0.000 0.513 37 A N 2.038 124.811 122.820 -0.079 0.000 2.990 37 A HA 0.211 4.531 4.320 -0.000 0.000 0.282 37 A C -0.393 177.204 177.584 0.021 0.000 1.688 37 A CA -0.398 51.605 52.037 -0.056 0.000 1.391 37 A CB -0.566 18.404 19.000 -0.049 0.000 1.112 37 A HN 0.020 nan 8.150 nan 0.000 0.588 38 L N 2.454 123.643 121.223 -0.056 0.000 2.593 38 L HA -0.104 4.236 4.340 -0.000 0.000 0.287 38 L C 1.276 178.231 176.870 0.143 0.000 1.243 38 L CA 1.281 56.094 54.840 -0.045 0.000 0.890 38 L CB -1.121 40.828 42.059 -0.182 0.000 1.134 38 L HN 0.970 nan 8.230 nan 0.000 0.502 39 N N 2.180 121.119 118.700 0.399 0.000 2.693 39 N HA -0.350 4.390 4.740 -0.000 0.000 0.249 39 N C 0.308 175.880 175.510 0.104 0.000 1.119 39 N CA 1.026 54.198 53.050 0.203 0.000 0.717 39 N CB -2.008 36.545 38.487 0.110 0.000 1.071 39 N HN 0.955 nan 8.380 nan 0.000 0.555 40 N N -1.782 116.984 118.700 0.110 0.000 2.828 40 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 40 N C -0.740 174.751 175.510 -0.031 0.000 1.044 40 N CA 1.259 54.339 53.050 0.050 0.000 0.851 40 N CB -0.869 37.658 38.487 0.068 0.000 1.136 40 N HN 0.604 nan 8.380 nan 0.000 0.572 41 I N 0.784 121.322 120.570 -0.053 0.000 2.354 41 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 41 I C -2.191 173.805 176.117 -0.200 0.000 0.989 41 I CA -2.125 59.098 61.300 -0.130 0.000 1.188 41 I CB 1.466 39.410 38.000 -0.093 0.000 1.342 41 I HN -0.293 nan 8.210 nan 0.000 0.457 42 P HA -0.008 nan 4.420 nan 0.000 0.265 42 P C -1.030 176.106 177.300 -0.273 0.000 1.187 42 P CA 0.036 62.827 63.100 -0.516 0.000 0.766 42 P CB 0.438 31.534 31.700 -1.008 0.000 0.820 43 Q N 1.335 121.022 119.800 -0.189 0.000 2.359 43 Q HA 0.453 4.793 4.340 -0.000 0.000 0.275 43 Q C 1.114 177.095 176.000 -0.031 0.000 1.082 43 Q CA -0.833 54.914 55.803 -0.093 0.000 0.849 43 Q CB 1.481 30.175 28.738 -0.074 0.000 1.377 43 Q HN 0.371 nan 8.270 nan 0.000 0.452 44 A N 0.976 123.793 122.820 -0.004 0.000 2.024 44 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 44 A C 1.897 179.530 177.584 0.082 0.000 1.164 44 A CA 2.244 54.302 52.037 0.034 0.000 0.643 44 A CB -0.653 18.363 19.000 0.027 0.000 0.806 44 A HN 0.788 nan 8.150 nan 0.000 0.451 45 A N -0.379 122.498 122.820 0.094 0.000 1.883 45 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 45 A C 1.973 179.727 177.584 0.283 0.000 1.186 45 A CA 1.784 53.934 52.037 0.188 0.000 0.624 45 A CB -0.586 18.526 19.000 0.187 0.000 0.822 45 A HN 0.420 nan 8.150 nan 0.000 0.444 46 L N 0.035 121.413 121.223 0.259 0.000 2.079 46 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 46 L C 2.754 179.844 176.870 0.367 0.000 1.081 46 L CA 1.866 56.902 54.840 0.326 0.000 0.752 46 L CB -1.280 40.953 42.059 0.289 0.000 0.896 46 L HN 0.419 nan 8.230 nan 0.000 0.433 47 G N -1.083 107.872 108.800 0.259 0.000 2.446 47 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 47 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 47 G C 1.589 176.602 174.900 0.189 0.000 1.168 47 G CA 1.002 46.239 45.100 0.228 0.000 0.771 47 G HN 0.403 nan 8.290 nan 0.000 0.551 48 E N -0.221 120.067 120.200 0.147 0.000 2.051 48 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 48 E C 2.060 178.708 176.600 0.080 0.000 0.991 48 E CA 1.074 57.540 56.400 0.110 0.000 0.799 48 E CB -0.633 29.128 29.700 0.102 0.000 0.748 48 E HN 0.480 nan 8.360 nan 0.000 0.449 49 Y N -0.124 120.081 120.300 -0.158 0.000 2.053 49 Y HA -0.327 4.222 4.550 -0.000 0.000 0.277 49 Y C 1.868 177.602 175.900 -0.277 0.000 1.159 49 Y CA 2.360 60.206 58.100 -0.423 0.000 1.125 49 Y CB -0.766 37.142 38.460 -0.920 0.000 0.969 49 Y HN 0.143 nan 8.280 nan 0.000 0.492 50 Y N 0.553 120.811 120.300 -0.069 0.000 2.242 50 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 50 Y C 2.706 178.542 175.900 -0.106 0.000 1.137 50 Y CA 1.658 59.660 58.100 -0.163 0.000 1.181 50 Y CB -0.831 37.647 38.460 0.030 0.000 0.989 50 Y HN 0.324 nan 8.280 nan 0.000 0.527 51 E N 0.280 120.559 120.200 0.132 0.000 2.085 51 E HA -0.285 4.064 4.350 -0.000 0.000 0.194 51 E C 1.984 178.640 176.600 0.093 0.000 0.994 51 E CA 1.482 57.942 56.400 0.100 0.000 0.801 51 E CB -0.098 29.659 29.700 0.095 0.000 0.743 51 E HN 0.563 nan 8.360 nan 0.000 0.453 52 Q N -0.311 119.539 119.800 0.084 0.000 2.135 52 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 52 Q C 2.087 178.182 176.000 0.157 0.000 0.981 52 Q CA 1.522 57.448 55.803 0.205 0.000 0.856 52 Q CB -0.007 28.838 28.738 0.177 0.000 0.902 52 Q HN 0.190 nan 8.270 nan 0.000 0.425 53 R N -0.375 120.114 120.500 -0.019 0.000 2.280 53 R HA 0.222 4.562 4.340 -0.000 0.000 0.195 53 R C 0.267 176.620 176.300 0.088 0.000 0.935 53 R CA 0.052 56.163 56.100 0.020 0.000 1.033 53 R CB 0.439 30.569 30.300 -0.282 0.000 0.964 53 R HN 0.025 nan 8.270 nan 0.000 0.489 54 A N 1.470 124.336 122.820 0.077 0.000 2.462 54 A HA 0.296 4.615 4.320 -0.000 0.000 0.243 54 A C 0.256 177.932 177.584 0.153 0.000 1.076 54 A CA 0.226 52.325 52.037 0.104 0.000 0.773 54 A CB 0.210 19.264 19.000 0.089 0.000 1.010 54 A HN 0.265 nan 8.150 nan 0.000 0.493 55 T N -1.020 113.645 114.554 0.185 0.000 2.916 55 T HA 0.678 5.028 4.350 -0.000 0.000 0.305 55 T C -0.245 174.576 174.700 0.202 0.000 1.119 55 T CA -0.066 62.166 62.100 0.220 0.000 1.008 55 T CB 1.395 70.456 68.868 0.322 0.000 1.129 55 T HN 1.724 nan 8.240 nan 0.000 0.480 56 A N 0.946 123.871 122.820 0.175 0.000 2.526 56 A HA 0.527 4.847 4.320 -0.000 0.000 0.267 56 A C 1.645 179.301 177.584 0.120 0.000 1.095 56 A CA 0.462 52.581 52.037 0.136 0.000 0.775 56 A CB -1.571 17.500 19.000 0.117 0.000 1.036 56 A HN 2.503 nan 8.150 nan 0.000 0.510 57 G N 1.932 110.777 108.800 0.075 0.000 2.136 57 G HA2 0.039 3.999 3.960 -0.000 0.000 0.242 57 G HA3 0.039 3.999 3.960 -0.000 0.000 0.242 57 G C 0.637 175.443 174.900 -0.156 0.000 0.989 57 G CA 0.374 45.471 45.100 -0.004 0.000 0.682 57 G HN 1.866 nan 8.290 nan 0.000 0.522 58 G N -0.669 108.104 108.800 -0.045 0.000 2.367 58 G HA2 0.645 4.605 3.960 -0.000 0.000 0.314 58 G HA3 0.645 4.605 3.960 -0.000 0.000 0.314 58 G C -0.704 174.247 174.900 0.084 0.000 1.130 58 G CA -0.805 44.257 45.100 -0.064 0.000 0.864 58 G HN 0.671 nan 8.290 nan 0.000 0.486 59 F N 2.358 122.227 119.950 -0.135 0.000 2.415 59 F HA 0.702 5.229 4.527 -0.000 0.000 0.348 59 F C -0.607 175.101 175.800 -0.153 0.000 1.119 59 F CA -1.870 56.023 58.000 -0.178 0.000 1.069 59 F CB 1.140 39.966 39.000 -0.291 0.000 1.124 59 F HN 0.206 nan 8.300 nan 0.000 0.472 60 L N 7.089 128.062 121.223 -0.416 0.000 2.362 60 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 60 L C -0.880 175.573 176.870 -0.694 0.000 1.002 60 L CA -0.869 53.654 54.840 -0.530 0.000 0.818 60 L CB 2.427 44.345 42.059 -0.236 0.000 1.298 60 L HN 0.449 nan 8.230 nan 0.000 0.420 61 I N 1.024 121.250 120.570 -0.573 0.000 2.436 61 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 61 I C 0.511 176.522 176.117 -0.176 0.000 1.010 61 I CA -0.521 60.553 61.300 -0.376 0.000 1.098 61 I CB 2.295 40.070 38.000 -0.374 0.000 1.266 61 I HN 0.666 nan 8.210 nan 0.000 0.434 62 T N 2.076 116.541 114.554 -0.149 0.000 2.813 62 T HA 0.200 4.550 4.350 -0.000 0.000 0.297 62 T C 0.328 175.069 174.700 0.070 0.000 1.036 62 T CA -0.767 61.328 62.100 -0.007 0.000 1.044 62 T CB 0.754 69.548 68.868 -0.122 0.000 0.993 62 T HN 0.675 nan 8.240 nan 0.000 0.535 63 E N 0.703 121.060 120.200 0.263 0.000 2.438 63 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 63 E C 0.724 177.344 176.600 0.034 0.000 1.103 63 E CA -0.594 55.875 56.400 0.114 0.000 0.959 63 E CB -0.160 29.669 29.700 0.214 0.000 0.958 63 E HN 0.898 nan 8.360 nan 0.000 0.447 64 G N 1.215 109.924 108.800 -0.150 0.000 2.353 64 G HA2 0.176 4.136 3.960 -0.000 0.000 0.239 64 G HA3 0.176 4.136 3.960 -0.000 0.000 0.239 64 G C -0.614 174.482 174.900 0.326 0.000 1.295 64 G CA -0.122 44.943 45.100 -0.058 0.000 0.884 64 G HN 0.446 nan 8.290 nan 0.000 0.537 65 T N 3.344 118.080 114.554 0.305 0.000 2.824 65 T HA 0.406 4.756 4.350 -0.000 0.000 0.282 65 T C 0.569 175.423 174.700 0.256 0.000 0.993 65 T CA -0.412 61.867 62.100 0.299 0.000 0.967 65 T CB 1.317 70.300 68.868 0.192 0.000 0.960 65 T HN 0.471 nan 8.240 nan 0.000 0.441 66 M N 3.221 122.965 119.600 0.241 0.000 2.249 66 M HA 0.226 4.706 4.480 -0.000 0.000 0.340 66 M C 1.331 177.763 176.300 0.221 0.000 1.166 66 M CA 0.289 55.687 55.300 0.163 0.000 1.115 66 M CB 0.308 33.063 32.600 0.259 0.000 1.606 66 M HN 0.687 nan 8.290 nan 0.000 0.448 67 I N -1.150 119.421 120.570 0.002 0.000 4.018 67 I HA 0.326 4.496 4.170 -0.000 0.000 0.337 67 I C 0.149 176.159 176.117 -0.178 0.000 1.327 67 I CA -0.204 61.071 61.300 -0.042 0.000 1.100 67 I CB 0.214 38.044 38.000 -0.282 0.000 1.025 67 I HN 0.659 nan 8.210 nan 0.000 0.396 68 S N -0.628 114.772 115.700 -0.500 0.000 2.595 68 S HA 0.461 4.930 4.470 -0.000 0.000 0.270 68 S C -2.674 171.205 174.600 -1.201 0.000 1.145 68 S CA -0.741 56.914 58.200 -0.910 0.000 0.825 68 S CB 1.305 64.250 63.200 -0.425 0.000 1.107 68 S HN -0.197 nan 8.310 nan 0.000 0.461 69 P HA 0.016 nan 4.420 nan 0.000 0.225 69 P C 1.150 178.270 177.300 -0.301 0.000 1.148 69 P CA 1.647 64.402 63.100 -0.576 0.000 0.779 69 P CB -0.221 31.300 31.700 -0.299 0.000 0.780 70 T N -5.343 109.021 114.554 -0.317 0.000 3.092 70 T HA 0.099 4.449 4.350 -0.000 0.000 0.258 70 T C 1.334 175.810 174.700 -0.373 0.000 1.031 70 T CA 0.264 62.230 62.100 -0.224 0.000 0.925 70 T CB -0.716 68.078 68.868 -0.122 0.000 1.036 70 T HN 0.077 nan 8.240 nan 0.000 0.544 71 S N 0.494 115.843 115.700 -0.585 0.000 2.575 71 S HA 0.604 5.074 4.470 -0.000 0.000 0.215 71 S C 0.851 175.015 174.600 -0.728 0.000 0.966 71 S CA -0.385 57.196 58.200 -1.033 0.000 0.911 71 S CB -0.226 62.377 63.200 -0.997 0.000 0.780 71 S HN 0.721 nan 8.310 nan 0.000 0.514 72 A N 0.220 122.752 122.820 -0.481 0.000 2.295 72 A HA 0.773 5.093 4.320 -0.000 0.000 0.318 72 A C 0.789 178.073 177.584 -0.500 0.000 1.134 72 A CA -0.364 51.365 52.037 -0.513 0.000 0.827 72 A CB 0.933 19.714 19.000 -0.366 0.000 1.136 72 A HN 0.617 nan 8.150 nan 0.000 0.493 73 G N -0.488 107.940 108.800 -0.620 0.000 4.385 73 G HA2 0.486 4.445 3.960 -0.000 0.000 0.283 73 G HA3 0.486 4.445 3.960 -0.000 0.000 0.283 73 G C -0.620 173.901 174.900 -0.631 0.000 1.020 73 G CA 0.055 44.873 45.100 -0.470 0.000 0.790 73 G HN 0.351 nan 8.290 nan 0.000 0.420 74 F N 0.632 120.012 119.950 -0.950 0.000 2.626 74 F HA 0.579 5.106 4.527 -0.000 0.000 0.311 74 F C -2.260 173.113 175.800 -0.712 0.000 1.088 74 F CA -2.200 55.422 58.000 -0.631 0.000 0.949 74 F CB 3.069 41.903 39.000 -0.276 0.000 1.322 74 F HN -0.204 nan 8.300 nan 0.000 0.461 75 P HA 0.150 nan 4.420 nan 0.000 0.282 75 P C -0.814 176.478 177.300 -0.014 0.000 1.249 75 P CA 0.140 63.205 63.100 -0.060 0.000 0.806 75 P CB 0.694 32.445 31.700 0.084 0.000 0.984 76 H N -1.679 117.435 119.070 0.073 0.000 2.655 76 H HA -0.120 4.436 4.556 -0.000 0.000 0.313 76 H C 0.263 175.610 175.328 0.032 0.000 1.141 76 H CA 0.596 56.669 56.048 0.041 0.000 1.138 76 H CB -2.238 27.540 29.762 0.026 0.000 1.446 76 H HN 0.340 nan 8.280 nan 0.000 0.415 77 V N -0.989 118.981 119.914 0.094 0.000 2.567 77 V HA 0.565 4.685 4.120 -0.000 0.000 0.289 77 V C -1.710 174.459 176.094 0.125 0.000 1.049 77 V CA -1.896 60.477 62.300 0.122 0.000 0.969 77 V CB 2.258 34.157 31.823 0.128 0.000 0.995 77 V HN -0.031 nan 8.190 nan 0.000 0.471 78 P HA 0.399 nan 4.420 nan 0.000 0.274 78 P C 0.030 177.479 177.300 0.249 0.000 1.237 78 P CA 0.364 63.551 63.100 0.146 0.000 0.793 78 P CB 1.398 33.180 31.700 0.136 0.000 0.977 79 G N 0.183 109.091 108.800 0.180 0.000 2.788 79 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 79 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 79 G C -0.830 174.209 174.900 0.232 0.000 1.305 79 G CA -0.808 44.402 45.100 0.184 0.000 1.005 79 G HN 0.544 nan 8.290 nan 0.000 0.496 80 I N 0.047 120.715 120.570 0.164 0.000 3.251 80 I HA 0.258 4.428 4.170 -0.000 0.000 0.319 80 I C 0.225 176.413 176.117 0.118 0.000 1.488 80 I CA -0.459 60.942 61.300 0.168 0.000 0.899 80 I CB 0.072 38.143 38.000 0.118 0.000 1.621 80 I HN 0.442 nan 8.210 nan 0.000 0.629 81 F N 0.057 120.058 119.950 0.085 0.000 2.678 81 F HA 0.488 5.014 4.527 -0.000 0.000 0.305 81 F C 0.616 176.447 175.800 0.051 0.000 1.090 81 F CA -0.186 57.841 58.000 0.045 0.000 1.272 81 F CB -0.634 38.374 39.000 0.012 0.000 1.060 81 F HN 0.033 nan 8.300 nan 0.000 0.576 82 T N -3.015 111.424 114.554 -0.192 0.000 2.907 82 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 82 T C 0.435 175.114 174.700 -0.034 0.000 1.043 82 T CA -0.765 61.280 62.100 -0.092 0.000 1.003 82 T CB 2.344 71.093 68.868 -0.199 0.000 1.084 82 T HN -0.113 nan 8.240 nan 0.000 0.483 83 K N 0.622 121.027 120.400 0.007 0.000 2.209 83 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 83 K C 2.050 178.659 176.600 0.016 0.000 1.048 83 K CA 1.320 57.622 56.287 0.025 0.000 0.940 83 K CB -0.231 32.286 32.500 0.029 0.000 0.729 83 K HN 0.845 nan 8.250 nan 0.000 0.451 84 E N 0.722 120.914 120.200 -0.012 0.000 2.031 84 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 84 E C 1.807 178.394 176.600 -0.022 0.000 0.994 84 E CA 1.299 57.687 56.400 -0.020 0.000 0.800 84 E CB 0.060 29.736 29.700 -0.040 0.000 0.752 84 E HN 0.332 nan 8.360 nan 0.000 0.447 85 Q N 0.057 119.826 119.800 -0.050 0.000 2.061 85 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 85 Q C 2.367 178.458 176.000 0.152 0.000 0.984 85 Q CA 1.956 57.746 55.803 -0.021 0.000 0.846 85 Q CB -0.082 28.617 28.738 -0.066 0.000 0.902 85 Q HN 0.212 nan 8.270 nan 0.000 0.421 86 V N 0.780 120.795 119.914 0.169 0.000 2.282 86 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 86 V C 2.289 178.490 176.094 0.179 0.000 1.057 86 V CA 2.105 64.539 62.300 0.223 0.000 1.032 86 V CB -0.587 31.315 31.823 0.132 0.000 0.645 86 V HN 0.320 nan 8.190 nan 0.000 0.447 87 R N -0.399 120.159 120.500 0.095 0.000 2.091 87 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 87 R C 2.390 178.723 176.300 0.056 0.000 1.136 87 R CA 1.659 57.795 56.100 0.061 0.000 0.959 87 R CB -0.128 30.191 30.300 0.030 0.000 0.856 87 R HN 0.521 nan 8.270 nan 0.000 0.437 88 E N -0.840 119.376 120.200 0.028 0.000 2.107 88 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 88 E C 1.752 178.364 176.600 0.020 0.000 0.982 88 E CA 0.912 57.296 56.400 -0.026 0.000 0.809 88 E CB -0.298 29.327 29.700 -0.124 0.000 0.756 88 E HN 0.462 nan 8.360 nan 0.000 0.459 89 W N 1.994 123.309 121.300 0.025 0.000 2.363 89 W HA -0.155 4.504 4.660 -0.000 0.000 0.296 89 W C 2.558 179.009 176.519 -0.114 0.000 1.212 89 W CA 1.116 58.472 57.345 0.019 0.000 1.260 89 W CB -0.021 29.526 29.460 0.146 0.000 1.131 89 W HN 0.065 nan 8.180 nan 0.000 0.530 90 K N 1.151 121.646 120.400 0.159 0.000 2.074 90 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 90 K C 1.737 178.337 176.600 0.001 0.000 1.048 90 K CA 1.918 58.217 56.287 0.020 0.000 0.926 90 K CB -0.194 32.328 32.500 0.037 0.000 0.713 90 K HN 0.075 nan 8.250 nan 0.000 0.444 91 K N 0.265 120.684 120.400 0.032 0.000 2.097 91 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 91 K C 2.105 178.720 176.600 0.025 0.000 1.049 91 K CA 1.587 57.888 56.287 0.024 0.000 0.933 91 K CB -0.113 32.401 32.500 0.023 0.000 0.717 91 K HN 0.217 nan 8.250 nan 0.000 0.442 92 I N 0.371 120.972 120.570 0.052 0.000 2.233 92 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 92 I C 2.155 178.250 176.117 -0.036 0.000 1.093 92 I CA 0.820 62.170 61.300 0.084 0.000 1.380 92 I CB -0.196 37.942 38.000 0.229 0.000 1.067 92 I HN -0.088 nan 8.210 nan 0.000 0.413 93 V N 0.951 120.757 119.914 -0.179 0.000 2.324 93 V HA -0.334 3.785 4.120 -0.000 0.000 0.250 93 V C 2.104 178.004 176.094 -0.323 0.000 1.060 93 V CA 2.040 64.078 62.300 -0.437 0.000 1.042 93 V CB -0.707 30.747 31.823 -0.616 0.000 0.650 93 V HN 0.426 nan 8.190 nan 0.000 0.450 94 D N 0.017 120.348 120.400 -0.115 0.000 2.123 94 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 94 D C 2.177 178.485 176.300 0.014 0.000 0.992 94 D CA 1.508 55.508 54.000 -0.000 0.000 0.833 94 D CB -0.308 40.507 40.800 0.026 0.000 0.954 94 D HN 0.360 nan 8.370 nan 0.000 0.455 95 V N 0.872 120.788 119.914 0.003 0.000 2.407 95 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 95 V C 2.677 178.788 176.094 0.029 0.000 1.055 95 V CA 1.000 63.319 62.300 0.031 0.000 1.049 95 V CB -0.453 31.401 31.823 0.051 0.000 0.662 95 V HN 0.052 nan 8.190 nan 0.000 0.455 96 V N -0.644 119.252 119.914 -0.029 0.000 2.358 96 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 96 V C 2.457 178.564 176.094 0.023 0.000 1.047 96 V CA 1.901 64.179 62.300 -0.036 0.000 1.035 96 V CB -0.901 30.834 31.823 -0.146 0.000 0.658 96 V HN 0.567 nan 8.190 nan 0.000 0.452 97 H N 0.490 119.576 119.070 0.025 0.000 2.387 97 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 97 H C 2.392 177.744 175.328 0.039 0.000 1.090 97 H CA 1.399 57.468 56.048 0.034 0.000 1.332 97 H CB -0.656 29.117 29.762 0.019 0.000 1.386 97 H HN 0.434 nan 8.280 nan 0.000 0.516 98 A N 1.407 124.320 122.820 0.155 0.000 1.948 98 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 98 A C 2.073 179.711 177.584 0.090 0.000 1.177 98 A CA 1.745 53.842 52.037 0.100 0.000 0.636 98 A CB -0.305 18.738 19.000 0.072 0.000 0.815 98 A HN 0.374 nan 8.150 nan 0.000 0.449 99 K N -1.253 119.204 120.400 0.096 0.000 2.458 99 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 99 K C 0.861 177.526 176.600 0.108 0.000 1.024 99 K CA 0.413 56.755 56.287 0.093 0.000 1.108 99 K CB -0.127 32.429 32.500 0.092 0.000 0.846 99 K HN 0.682 nan 8.250 nan 0.000 0.518 100 G N 1.382 110.256 108.800 0.123 0.000 2.198 100 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 100 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 100 G C 0.019 175.007 174.900 0.146 0.000 1.042 100 G CA 0.209 45.384 45.100 0.125 0.000 0.791 100 G HN 0.467 nan 8.290 nan 0.000 0.502 101 A N -1.046 121.879 122.820 0.175 0.000 2.311 101 A HA 0.898 5.218 4.320 -0.000 0.000 0.334 101 A C 0.162 177.890 177.584 0.239 0.000 1.139 101 A CA -0.305 51.833 52.037 0.168 0.000 0.830 101 A CB 1.886 20.962 19.000 0.126 0.000 1.234 101 A HN 1.146 nan 8.150 nan 0.000 0.483 102 V N 1.912 121.954 119.914 0.214 0.000 2.472 102 V HA 0.511 4.630 4.120 -0.000 0.000 0.290 102 V C -0.175 176.114 176.094 0.325 0.000 1.037 102 V CA -0.286 62.163 62.300 0.248 0.000 0.908 102 V CB 1.237 33.066 31.823 0.011 0.000 0.985 102 V HN 0.742 nan 8.190 nan 0.000 0.454 103 I N 4.433 125.216 120.570 0.355 0.000 2.569 103 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 103 I C -1.531 174.958 176.117 0.620 0.000 1.088 103 I CA -0.497 61.008 61.300 0.341 0.000 1.047 103 I CB 1.753 39.793 38.000 0.066 0.000 1.237 103 I HN 0.507 nan 8.210 nan 0.000 0.421 104 F N 6.200 126.257 119.950 0.179 0.000 2.492 104 F HA 0.434 4.960 4.527 -0.000 0.000 0.327 104 F C 0.010 175.634 175.800 -0.293 0.000 1.079 104 F CA -0.895 57.140 58.000 0.057 0.000 0.967 104 F CB 1.738 40.856 39.000 0.195 0.000 1.169 104 F HN 0.400 nan 8.300 nan 0.000 0.472 105 C N 4.562 123.485 119.300 -0.628 0.000 2.273 105 C HA 0.305 4.765 4.460 -0.000 0.000 0.328 105 C C -0.021 174.686 174.990 -0.472 0.000 1.275 105 C CA -0.439 57.956 59.018 -1.038 0.000 1.704 105 C CB 0.238 26.738 27.740 -2.067 0.000 2.326 105 C HN 0.832 nan 8.230 nan 0.000 0.517 106 Q N 5.106 124.732 119.800 -0.290 0.000 2.295 106 Q HA 0.421 4.761 4.340 -0.000 0.000 0.259 106 Q C -1.037 174.935 176.000 -0.047 0.000 0.976 106 Q CA -0.175 55.553 55.803 -0.124 0.000 0.923 106 Q CB 0.682 29.345 28.738 -0.126 0.000 1.185 106 Q HN 0.815 nan 8.270 nan 0.000 0.410 107 L N 4.859 126.110 121.223 0.047 0.000 2.265 107 L HA 0.350 4.690 4.340 -0.000 0.000 0.288 107 L C -0.764 176.312 176.870 0.343 0.000 1.058 107 L CA -0.549 54.385 54.840 0.157 0.000 0.809 107 L CB 0.396 42.575 42.059 0.201 0.000 1.179 107 L HN 0.641 nan 8.230 nan 0.000 0.429 108 W N 4.978 126.309 121.300 0.052 0.000 2.619 108 W HA 0.350 5.010 4.660 -0.000 0.000 0.327 108 W C -0.932 175.560 176.519 -0.046 0.000 1.027 108 W CA -0.648 56.708 57.345 0.019 0.000 1.233 108 W CB 0.861 30.295 29.460 -0.044 0.000 1.370 108 W HN 0.364 nan 8.180 nan 0.000 0.453 109 H N 5.595 124.684 119.070 0.033 0.000 2.589 109 H HA 0.290 4.846 4.556 -0.000 0.000 0.335 109 H C 0.738 175.922 175.328 -0.240 0.000 1.019 109 H CA -0.068 55.864 56.048 -0.193 0.000 1.213 109 H CB 1.906 31.627 29.762 -0.069 0.000 1.472 109 H HN 0.418 nan 8.280 nan 0.000 0.508 110 V N 2.724 122.458 119.914 -0.300 0.000 3.217 110 V HA 0.222 4.341 4.120 -0.000 0.000 0.264 110 V C 1.381 177.644 176.094 0.281 0.000 1.135 110 V CA 1.005 63.251 62.300 -0.090 0.000 1.142 110 V CB -0.934 30.686 31.823 -0.338 0.000 0.754 110 V HN 0.984 nan 8.190 nan 0.000 0.484 111 G N 2.600 111.653 108.800 0.422 0.000 2.583 111 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.292 111 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.292 111 G C 1.017 175.994 174.900 0.127 0.000 1.203 111 G CA 1.296 46.521 45.100 0.209 0.000 0.987 111 G HN 0.960 nan 8.290 nan 0.000 0.554 112 R N 0.859 121.383 120.500 0.040 0.000 2.237 112 R HA 0.378 4.718 4.340 -0.000 0.000 0.219 112 R C 1.866 178.189 176.300 0.040 0.000 1.080 112 R CA 1.587 57.689 56.100 0.004 0.000 0.995 112 R CB -0.278 29.977 30.300 -0.076 0.000 0.875 112 R HN 1.300 nan 8.270 nan 0.000 0.462 113 A N 1.424 124.279 122.820 0.059 0.000 3.074 113 A HA 0.231 4.550 4.320 -0.000 0.000 0.251 113 A C -0.116 177.672 177.584 0.339 0.000 1.695 113 A CA -0.196 51.939 52.037 0.163 0.000 1.343 113 A CB -0.203 18.920 19.000 0.204 0.000 1.078 113 A HN 0.386 nan 8.150 nan 0.000 0.644 114 S N -0.631 115.258 115.700 0.316 0.000 2.851 114 S HA 0.729 5.199 4.470 -0.000 0.000 0.317 114 S C -1.030 173.738 174.600 0.281 0.000 1.144 114 S CA -0.518 57.828 58.200 0.243 0.000 0.862 114 S CB 1.289 64.564 63.200 0.125 0.000 1.259 114 S HN 0.745 nan 8.310 nan 0.000 0.564 115 H N -0.851 118.304 119.070 0.142 0.000 3.008 115 H HA 0.442 4.998 4.556 -0.000 0.000 0.354 115 H C 0.819 176.112 175.328 -0.057 0.000 1.252 115 H CA 0.540 56.585 56.048 -0.004 0.000 1.117 115 H CB 1.416 31.109 29.762 -0.115 0.000 1.857 115 H HN 0.720 nan 8.280 nan 0.000 0.547 116 E N 1.546 121.596 120.200 -0.249 0.000 2.118 116 E HA -0.126 4.223 4.350 -0.000 0.000 0.195 116 E C 2.067 178.678 176.600 0.017 0.000 0.992 116 E CA 2.102 58.447 56.400 -0.092 0.000 0.804 116 E CB -0.944 28.649 29.700 -0.178 0.000 0.741 116 E HN 0.471 nan 8.360 nan 0.000 0.458 117 V N -2.805 117.178 119.914 0.115 0.000 2.867 117 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 117 V C 1.879 177.762 176.094 -0.353 0.000 1.099 117 V CA 1.538 63.690 62.300 -0.247 0.000 1.122 117 V CB -1.112 30.370 31.823 -0.569 0.000 0.708 117 V HN 0.657 nan 8.190 nan 0.000 0.490 118 Y N -0.483 119.826 120.300 0.016 0.000 2.555 118 Y HA 0.472 5.022 4.550 -0.000 0.000 0.259 118 Y C 0.921 176.792 175.900 -0.049 0.000 1.179 118 Y CA -0.551 57.524 58.100 -0.043 0.000 1.230 118 Y CB 0.604 39.023 38.460 -0.068 0.000 1.146 118 Y HN 0.263 nan 8.280 nan 0.000 0.526 119 Q N 0.779 120.617 119.800 0.062 0.000 2.413 119 Q HA 0.233 4.573 4.340 -0.000 0.000 0.258 119 Q C -2.075 173.925 176.000 0.000 0.000 1.037 119 Q CA -1.979 53.834 55.803 0.018 0.000 0.764 119 Q CB 1.644 30.383 28.738 0.001 0.000 1.217 119 Q HN 0.192 nan 8.270 nan 0.000 0.490 120 P HA -0.136 nan 4.420 nan 0.000 0.217 120 P C 0.488 177.784 177.300 -0.006 0.000 1.148 120 P CA 1.247 64.346 63.100 -0.001 0.000 0.828 120 P CB 0.485 32.184 31.700 -0.002 0.000 0.783 121 A N -1.550 121.263 122.820 -0.012 0.000 2.500 121 A HA 0.543 4.863 4.320 -0.000 0.000 0.267 121 A C 1.474 179.048 177.584 -0.016 0.000 1.290 121 A CA 0.339 52.369 52.037 -0.012 0.000 0.928 121 A CB -0.935 18.058 19.000 -0.012 0.000 1.066 121 A HN 0.188 nan 8.150 nan 0.000 0.516 122 G N -0.862 107.926 108.800 -0.019 0.000 2.212 122 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.267 122 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.267 122 G C 0.562 175.444 174.900 -0.030 0.000 1.002 122 G CA 0.655 45.739 45.100 -0.028 0.000 0.729 122 G HN 1.644 nan 8.290 nan 0.000 0.517 123 A N -0.270 122.535 122.820 -0.024 0.000 2.351 123 A HA 0.844 5.164 4.320 -0.000 0.000 0.257 123 A C 0.998 178.566 177.584 -0.026 0.000 1.087 123 A CA 0.725 52.749 52.037 -0.022 0.000 0.798 123 A CB 0.556 19.546 19.000 -0.016 0.000 1.033 123 A HN 2.059 nan 8.150 nan 0.000 0.488 124 A N 2.522 125.326 122.820 -0.027 0.000 2.462 124 A HA 0.545 4.865 4.320 -0.000 0.000 0.243 124 A C -2.283 175.292 177.584 -0.015 0.000 1.076 124 A CA -1.043 50.976 52.037 -0.029 0.000 0.773 124 A CB -0.691 18.291 19.000 -0.031 0.000 1.010 124 A HN 0.627 nan 8.150 nan 0.000 0.493 125 P HA 0.194 nan 4.420 nan 0.000 0.269 125 P C -0.149 177.155 177.300 0.006 0.000 1.209 125 P CA 0.103 63.216 63.100 0.023 0.000 0.776 125 P CB 0.345 32.073 31.700 0.047 0.000 0.876 126 I N -0.916 119.667 120.570 0.022 0.000 2.713 126 I HA 0.714 4.884 4.170 -0.000 0.000 0.300 126 I C 0.246 176.331 176.117 -0.054 0.000 1.009 126 I CA -0.067 61.215 61.300 -0.031 0.000 1.305 126 I CB 1.463 39.432 38.000 -0.051 0.000 1.430 126 I HN 0.270 nan 8.210 nan 0.000 0.546 127 S N 1.564 117.198 115.700 -0.110 0.000 2.683 127 S HA 0.297 4.766 4.470 -0.000 0.000 0.269 127 S C 0.531 174.932 174.600 -0.332 0.000 1.165 127 S CA -0.035 58.064 58.200 -0.168 0.000 0.840 127 S CB 0.817 63.921 63.200 -0.160 0.000 1.169 127 S HN 0.932 nan 8.310 nan 0.000 0.490 128 S N 0.133 115.444 115.700 -0.649 0.000 2.446 128 S HA 0.221 4.691 4.470 -0.000 0.000 0.225 128 S C 0.908 175.191 174.600 -0.528 0.000 1.016 128 S CA 1.091 58.634 58.200 -1.096 0.000 0.943 128 S CB -0.234 62.016 63.200 -1.583 0.000 0.786 128 S HN 0.814 nan 8.310 nan 0.000 0.508 129 T N -0.639 113.702 114.554 -0.355 0.000 2.888 129 T HA 0.610 4.960 4.350 -0.000 0.000 0.288 129 T C 0.696 175.303 174.700 -0.155 0.000 1.063 129 T CA 0.260 62.227 62.100 -0.222 0.000 1.010 129 T CB 1.803 70.557 68.868 -0.189 0.000 1.214 129 T HN 0.212 nan 8.240 nan 0.000 0.533 130 E N 0.525 120.658 120.200 -0.112 0.000 2.452 130 E HA 0.213 4.563 4.350 -0.000 0.000 0.197 130 E C 0.526 177.085 176.600 -0.068 0.000 1.022 130 E CA 0.237 56.589 56.400 -0.081 0.000 0.890 130 E CB -0.014 29.649 29.700 -0.062 0.000 0.918 130 E HN 0.386 nan 8.360 nan 0.000 0.496 131 K N 2.018 122.372 120.400 -0.076 0.000 2.416 131 K HA 0.273 4.593 4.320 -0.000 0.000 0.283 131 K C -2.571 173.992 176.600 -0.061 0.000 1.037 131 K CA -2.304 53.947 56.287 -0.060 0.000 0.995 131 K CB 1.091 33.553 32.500 -0.064 0.000 0.938 131 K HN 0.163 nan 8.250 nan 0.000 0.475 132 P HA 0.283 nan 4.420 nan 0.000 0.281 132 P C 0.168 177.450 177.300 -0.029 0.000 1.249 132 P CA -0.560 62.529 63.100 -0.019 0.000 0.810 132 P CB 0.597 32.308 31.700 0.018 0.000 1.008 133 I N 0.747 121.277 120.570 -0.066 0.000 2.752 133 I HA -0.021 4.149 4.170 -0.000 0.000 0.287 133 I C 1.266 177.434 176.117 0.086 0.000 1.188 133 I CA 0.252 61.487 61.300 -0.109 0.000 1.427 133 I CB 0.281 38.023 38.000 -0.430 0.000 1.365 133 I HN 0.441 nan 8.210 nan 0.000 0.585 134 S N 3.614 119.421 115.700 0.179 0.000 2.589 134 S HA -0.017 4.453 4.470 -0.000 0.000 0.265 134 S C 0.854 175.582 174.600 0.212 0.000 1.342 134 S CA -0.443 57.869 58.200 0.187 0.000 1.005 134 S CB 0.650 63.952 63.200 0.170 0.000 0.909 134 S HN 0.721 nan 8.310 nan 0.000 0.555 135 N N 1.364 120.132 118.700 0.113 0.000 2.348 135 N HA -0.195 4.545 4.740 -0.000 0.000 0.185 135 N C 1.928 177.457 175.510 0.032 0.000 1.019 135 N CA 1.522 54.622 53.050 0.084 0.000 0.880 135 N CB -0.312 38.198 38.487 0.039 0.000 0.965 135 N HN 0.782 nan 8.380 nan 0.000 0.437 136 R N -1.333 119.117 120.500 -0.084 0.000 2.316 136 R HA -0.005 4.334 4.340 -0.000 0.000 0.202 136 R C -0.539 175.521 176.300 -0.399 0.000 1.029 136 R CA 0.250 56.175 56.100 -0.293 0.000 1.018 136 R CB -0.262 29.762 30.300 -0.460 0.000 0.888 136 R HN 0.180 nan 8.270 nan 0.000 0.471 137 W N 1.073 122.423 121.300 0.082 0.000 2.606 137 W HA 0.526 5.186 4.660 0.000 0.000 0.332 137 W C 0.134 176.813 176.519 0.266 0.000 1.052 137 W CA -1.109 56.319 57.345 0.138 0.000 1.223 137 W CB 1.097 30.590 29.460 0.054 0.000 1.383 137 W HN -0.238 nan 8.180 nan 0.000 0.524 138 R N 1.970 122.719 120.500 0.414 0.000 2.912 138 R HA 0.640 4.979 4.340 -0.000 0.000 0.262 138 R C -1.260 174.945 176.300 -0.159 0.000 1.057 138 R CA -1.428 54.712 56.100 0.067 0.000 0.981 138 R CB 2.171 32.475 30.300 0.007 0.000 1.201 138 R HN 0.723 nan 8.270 nan 0.000 0.484 139 I N 0.998 121.263 120.570 -0.508 0.000 2.693 139 I HA 0.308 4.478 4.170 -0.000 0.000 0.303 139 I C -0.811 175.103 176.117 -0.338 0.000 1.025 139 I CA -1.313 59.681 61.300 -0.509 0.000 1.086 139 I CB 1.791 39.383 38.000 -0.681 0.000 1.268 139 I HN 0.343 nan 8.210 nan 0.000 0.440 140 L N 7.608 128.589 121.223 -0.403 0.000 2.319 140 L HA 0.338 4.678 4.340 -0.000 0.000 0.280 140 L C -0.378 176.438 176.870 -0.091 0.000 1.099 140 L CA 0.298 55.010 54.840 -0.214 0.000 0.828 140 L CB 0.655 42.532 42.059 -0.304 0.000 1.150 140 L HN 0.524 nan 8.230 nan 0.000 0.442 141 M N 6.307 125.882 119.600 -0.041 0.000 2.368 141 M HA 0.347 4.827 4.480 -0.000 0.000 0.311 141 M C -1.378 174.919 176.300 -0.006 0.000 1.168 141 M CA -2.190 53.044 55.300 -0.110 0.000 1.044 141 M CB 0.444 32.925 32.600 -0.198 0.000 1.506 141 M HN 0.326 nan 8.290 nan 0.000 0.475 142 P HA -0.182 nan 4.420 nan 0.000 0.216 142 P C 0.308 177.639 177.300 0.052 0.000 1.150 142 P CA 1.464 64.577 63.100 0.022 0.000 0.843 142 P CB -0.009 31.659 31.700 -0.054 0.000 0.787 143 D N -2.637 117.766 120.400 0.005 0.000 2.328 143 D HA 0.135 4.775 4.640 -0.000 0.000 0.226 143 D C 1.378 177.696 176.300 0.029 0.000 1.066 143 D CA 0.527 54.537 54.000 0.016 0.000 0.861 143 D CB -0.855 39.937 40.800 -0.014 0.000 0.912 143 D HN 0.223 nan 8.370 nan 0.000 0.521 144 G N -0.944 107.888 108.800 0.054 0.000 2.195 144 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.246 144 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.246 144 G C 0.493 175.423 174.900 0.050 0.000 0.984 144 G CA 0.374 45.523 45.100 0.082 0.000 0.633 144 G HN 0.663 nan 8.290 nan 0.000 0.525 145 T N 0.502 115.056 114.554 -0.000 0.000 2.816 145 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 145 T C 0.011 174.759 174.700 0.080 0.000 0.993 145 T CA -0.256 61.806 62.100 -0.063 0.000 0.994 145 T CB 0.382 69.207 68.868 -0.072 0.000 1.025 145 T HN 0.258 nan 8.240 nan 0.000 0.529 146 H N 0.291 119.331 119.070 -0.050 0.000 2.467 146 H HA 0.565 5.120 4.556 -0.000 0.000 0.326 146 H C 0.659 175.927 175.328 -0.101 0.000 1.094 146 H CA -0.653 55.353 56.048 -0.071 0.000 1.253 146 H CB 0.978 30.725 29.762 -0.026 0.000 1.439 146 H HN 0.788 nan 8.280 nan 0.000 0.479 147 G N 1.943 110.716 108.800 -0.045 0.000 2.509 147 G HA2 0.462 4.422 3.960 -0.000 0.000 0.328 147 G HA3 0.462 4.422 3.960 -0.000 0.000 0.328 147 G C -0.482 174.362 174.900 -0.093 0.000 1.194 147 G CA -0.616 44.434 45.100 -0.084 0.000 0.967 147 G HN 0.440 nan 8.290 nan 0.000 0.488 148 I N 0.241 120.808 120.570 -0.005 0.000 2.440 148 I HA 0.214 4.384 4.170 -0.000 0.000 0.294 148 I C -0.455 175.639 176.117 -0.038 0.000 0.995 148 I CA -0.982 60.312 61.300 -0.010 0.000 1.306 148 I CB 1.065 39.086 38.000 0.036 0.000 1.407 148 I HN 0.369 nan 8.210 nan 0.000 0.501 149 Y N 6.241 126.589 120.300 0.080 0.000 2.402 149 Y HA 0.202 4.752 4.550 -0.000 0.000 0.333 149 Y C -1.677 174.219 175.900 -0.005 0.000 1.076 149 Y CA -1.167 56.962 58.100 0.048 0.000 1.299 149 Y CB 0.144 38.629 38.460 0.042 0.000 1.197 149 Y HN 0.433 nan 8.280 nan 0.000 0.517 150 P HA 0.146 nan 4.420 nan 0.000 0.282 150 P C -1.091 176.223 177.300 0.024 0.000 1.287 150 P CA -1.040 62.059 63.100 -0.001 0.000 0.792 150 P CB 0.655 32.297 31.700 -0.096 0.000 1.163 151 K N 1.526 121.921 120.400 -0.008 0.000 2.349 151 K HA 0.219 4.539 4.320 -0.000 0.000 0.288 151 K C -2.177 174.410 176.600 -0.022 0.000 1.058 151 K CA -1.448 54.831 56.287 -0.014 0.000 0.953 151 K CB -0.216 32.271 32.500 -0.021 0.000 0.997 151 K HN 0.271 nan 8.250 nan 0.000 0.477 152 P HA 0.257 nan 4.420 nan 0.000 0.279 152 P C -1.171 176.097 177.300 -0.052 0.000 1.276 152 P CA -0.500 62.577 63.100 -0.038 0.000 0.801 152 P CB 0.618 32.288 31.700 -0.051 0.000 1.127 153 R N -0.393 120.072 120.500 -0.058 0.000 2.338 153 R HA 0.700 5.040 4.340 -0.000 0.000 0.317 153 R C 0.253 176.495 176.300 -0.096 0.000 0.968 153 R CA -0.612 55.449 56.100 -0.066 0.000 0.849 153 R CB 0.060 30.328 30.300 -0.053 0.000 1.128 153 R HN 0.693 nan 8.270 nan 0.000 0.448 154 A N 4.130 126.887 122.820 -0.105 0.000 2.457 154 A HA 0.472 4.792 4.320 -0.000 0.000 0.298 154 A C 0.786 178.289 177.584 -0.135 0.000 1.288 154 A CA -0.411 51.541 52.037 -0.141 0.000 0.956 154 A CB -1.008 17.914 19.000 -0.130 0.000 1.135 154 A HN 1.113 nan 8.150 nan 0.000 0.535 155 I N 0.816 121.292 120.570 -0.156 0.000 2.872 155 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 155 I C 0.781 176.764 176.117 -0.223 0.000 1.216 155 I CA -0.159 61.026 61.300 -0.191 0.000 1.424 155 I CB 0.325 38.199 38.000 -0.210 0.000 1.351 155 I HN 0.475 nan 8.210 nan 0.000 0.592 156 G N 3.476 112.072 108.800 -0.340 0.000 2.539 156 G HA2 0.269 4.228 3.960 -0.000 0.000 0.258 156 G HA3 0.269 4.228 3.960 -0.000 0.000 0.258 156 G C 0.744 175.418 174.900 -0.376 0.000 1.202 156 G CA -0.112 44.787 45.100 -0.335 0.000 0.851 156 G HN 0.833 nan 8.290 nan 0.000 0.556 157 T N 0.475 114.946 114.554 -0.138 0.000 2.699 157 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 157 T C 1.999 176.658 174.700 -0.068 0.000 1.036 157 T CA 2.471 64.546 62.100 -0.042 0.000 1.147 157 T CB -0.465 68.491 68.868 0.147 0.000 0.862 157 T HN 0.728 nan 8.240 nan 0.000 0.446 158 Y N 1.593 121.896 120.300 0.005 0.000 2.421 158 Y HA 0.152 4.702 4.550 -0.000 0.000 0.292 158 Y C 1.882 177.771 175.900 -0.017 0.000 1.136 158 Y CA 0.467 58.572 58.100 0.007 0.000 1.255 158 Y CB -0.744 37.723 38.460 0.011 0.000 0.991 158 Y HN 0.258 nan 8.280 nan 0.000 0.552 159 E N 0.919 120.753 120.200 -0.610 0.000 2.216 159 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 159 E C 2.011 178.487 176.600 -0.207 0.000 0.988 159 E CA 0.917 57.096 56.400 -0.367 0.000 0.834 159 E CB -0.154 29.250 29.700 -0.493 0.000 0.772 159 E HN 0.559 nan 8.360 nan 0.000 0.479 160 I N 1.201 121.607 120.570 -0.272 0.000 2.194 160 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 160 I C 2.260 178.353 176.117 -0.039 0.000 1.093 160 I CA 0.974 62.114 61.300 -0.266 0.000 1.355 160 I CB -0.225 37.445 38.000 -0.551 0.000 1.046 160 I HN 0.020 nan 8.210 nan 0.000 0.413 161 S N -0.125 115.578 115.700 0.005 0.000 2.382 161 S HA -0.253 4.217 4.470 -0.000 0.000 0.228 161 S C 1.922 176.560 174.600 0.063 0.000 1.027 161 S CA 1.251 59.489 58.200 0.063 0.000 0.991 161 S CB -0.229 63.020 63.200 0.080 0.000 0.823 161 S HN 0.381 nan 8.310 nan 0.000 0.469 162 Q N 0.831 120.660 119.800 0.048 0.000 2.172 162 Q HA 0.059 4.399 4.340 -0.000 0.000 0.200 162 Q C 2.015 178.045 176.000 0.050 0.000 0.964 162 Q CA 0.867 56.698 55.803 0.047 0.000 0.855 162 Q CB -0.359 28.404 28.738 0.042 0.000 0.918 162 Q HN 0.388 nan 8.270 nan 0.000 0.444 163 V N -0.822 119.125 119.914 0.056 0.000 2.358 163 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 163 V C 2.127 178.350 176.094 0.215 0.000 1.047 163 V CA 1.341 63.701 62.300 0.100 0.000 1.035 163 V CB -0.533 31.351 31.823 0.101 0.000 0.658 163 V HN 0.151 nan 8.190 nan 0.000 0.452 164 V N 0.267 120.311 119.914 0.217 0.000 2.392 164 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 164 V C 2.602 178.790 176.094 0.156 0.000 1.059 164 V CA 2.279 64.689 62.300 0.183 0.000 1.051 164 V CB -0.604 31.260 31.823 0.069 0.000 0.658 164 V HN 0.621 nan 8.190 nan 0.000 0.455 165 E N 0.562 120.824 120.200 0.102 0.000 2.153 165 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 165 E C 1.744 178.384 176.600 0.067 0.000 0.988 165 E CA 1.521 57.965 56.400 0.073 0.000 0.811 165 E CB -0.342 29.391 29.700 0.054 0.000 0.746 165 E HN 0.603 nan 8.360 nan 0.000 0.466 166 D N -0.798 119.631 120.400 0.048 0.000 2.144 166 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 166 D C 1.668 177.950 176.300 -0.031 0.000 0.984 166 D CA 1.006 54.994 54.000 -0.020 0.000 0.834 166 D CB -0.410 40.335 40.800 -0.092 0.000 0.955 166 D HN 0.353 nan 8.370 nan 0.000 0.465 167 Y N 0.921 121.233 120.300 0.020 0.000 2.181 167 Y HA -0.132 4.417 4.550 -0.000 0.000 0.288 167 Y C 2.685 178.577 175.900 -0.013 0.000 1.146 167 Y CA 1.232 59.332 58.100 -0.001 0.000 1.164 167 Y CB -0.061 38.372 38.460 -0.045 0.000 0.982 167 Y HN -0.143 nan 8.280 nan 0.000 0.515 168 R N 0.636 121.225 120.500 0.149 0.000 2.070 168 R HA -0.232 4.108 4.340 -0.000 0.000 0.233 168 R C 2.702 179.034 176.300 0.055 0.000 1.137 168 R CA 1.995 58.140 56.100 0.075 0.000 0.945 168 R CB -0.342 29.990 30.300 0.053 0.000 0.845 168 R HN 0.252 nan 8.270 nan 0.000 0.430 169 R N 0.292 120.825 120.500 0.055 0.000 2.091 169 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 169 R C 2.301 178.634 176.300 0.056 0.000 1.136 169 R CA 2.020 58.152 56.100 0.053 0.000 0.959 169 R CB -1.504 28.831 30.300 0.058 0.000 0.856 169 R HN 0.388 nan 8.270 nan 0.000 0.437 170 S N 0.111 115.844 115.700 0.056 0.000 2.383 170 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 170 S C 2.528 177.134 174.600 0.011 0.000 1.026 170 S CA 0.977 59.207 58.200 0.049 0.000 0.981 170 S CB -0.294 62.928 63.200 0.037 0.000 0.818 170 S HN 0.836 nan 8.310 nan 0.000 0.472 171 A N 1.365 124.193 122.820 0.014 0.000 1.898 171 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 171 A C 2.085 179.656 177.584 -0.022 0.000 1.181 171 A CA 1.052 53.074 52.037 -0.026 0.000 0.620 171 A CB -0.678 18.312 19.000 -0.016 0.000 0.819 171 A HN 0.447 nan 8.150 nan 0.000 0.442 172 L N -0.191 121.035 121.223 0.005 0.000 2.046 172 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 172 L C 2.280 179.164 176.870 0.023 0.000 1.077 172 L CA 1.303 56.151 54.840 0.012 0.000 0.747 172 L CB -0.660 41.412 42.059 0.022 0.000 0.896 172 L HN 0.350 nan 8.230 nan 0.000 0.432 173 N N 0.252 118.972 118.700 0.034 0.000 2.166 173 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 173 N C 1.835 177.380 175.510 0.059 0.000 1.019 173 N CA 1.507 54.589 53.050 0.053 0.000 0.856 173 N CB -0.320 38.208 38.487 0.069 0.000 0.993 173 N HN 0.335 nan 8.380 nan 0.000 0.426 174 A N 0.989 123.816 122.820 0.012 0.000 1.930 174 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 174 A C 2.094 179.761 177.584 0.138 0.000 1.175 174 A CA 0.787 52.841 52.037 0.028 0.000 0.627 174 A CB -0.292 18.579 19.000 -0.216 0.000 0.815 174 A HN 0.101 nan 8.150 nan 0.000 0.443 175 I N -0.113 120.486 120.570 0.049 0.000 2.353 175 I HA -0.164 4.005 4.170 -0.000 0.000 0.248 175 I C 2.353 178.503 176.117 0.056 0.000 1.119 175 I CA 1.596 62.924 61.300 0.047 0.000 1.417 175 I CB -1.271 36.734 38.000 0.008 0.000 1.078 175 I HN 0.569 nan 8.210 nan 0.000 0.421 176 E N 1.181 121.414 120.200 0.055 0.000 2.209 176 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 176 E C 2.108 178.744 176.600 0.061 0.000 0.993 176 E CA 1.255 57.686 56.400 0.052 0.000 0.819 176 E CB 0.132 29.864 29.700 0.053 0.000 0.745 176 E HN 0.430 nan 8.360 nan 0.000 0.477 177 A N -0.307 122.566 122.820 0.088 0.000 2.167 177 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 177 A C 1.820 179.383 177.584 -0.035 0.000 1.151 177 A CA 1.109 53.188 52.037 0.070 0.000 0.735 177 A CB -0.178 18.919 19.000 0.161 0.000 0.802 177 A HN 0.493 nan 8.150 nan 0.000 0.467 178 G N -2.337 106.463 108.800 0.001 0.000 2.201 178 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 178 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 178 G C 0.102 175.013 174.900 0.018 0.000 0.994 178 G CA -0.153 44.946 45.100 -0.002 0.000 0.644 178 G HN 0.300 nan 8.290 nan 0.000 0.508 179 F N 1.895 121.832 119.950 -0.021 0.000 2.595 179 F HA 0.209 4.735 4.527 -0.000 0.000 0.359 179 F C 1.674 177.451 175.800 -0.037 0.000 1.147 179 F CA 0.796 58.754 58.000 -0.070 0.000 1.341 179 F CB 0.551 39.419 39.000 -0.220 0.000 1.104 179 F HN 0.015 nan 8.300 nan 0.000 0.603 180 D N 1.310 121.844 120.400 0.222 0.000 2.312 180 D HA 0.117 4.757 4.640 -0.000 0.000 0.211 180 D C 0.924 177.061 176.300 -0.271 0.000 0.964 180 D CA 0.988 55.087 54.000 0.164 0.000 0.877 180 D CB 0.291 41.304 40.800 0.355 0.000 0.924 180 D HN 0.673 nan 8.370 nan 0.000 0.515 181 G N 0.378 108.708 108.800 -0.783 0.000 2.340 181 G HA2 0.408 4.368 3.960 -0.000 0.000 0.299 181 G HA3 0.408 4.368 3.960 -0.000 0.000 0.299 181 G C -1.833 172.399 174.900 -1.114 0.000 1.291 181 G CA -0.681 43.595 45.100 -1.374 0.000 0.841 181 G HN 0.086 nan 8.290 nan 0.000 0.500 182 I N -2.649 117.467 120.570 -0.756 0.000 2.934 182 I HA 0.897 5.067 4.170 -0.000 0.000 0.306 182 I C -0.692 175.418 176.117 -0.013 0.000 1.110 182 I CA -1.217 59.889 61.300 -0.324 0.000 1.019 182 I CB 2.550 40.403 38.000 -0.246 0.000 1.227 182 I HN 0.660 nan 8.210 nan 0.000 0.434 183 E N 4.062 124.296 120.200 0.056 0.000 2.187 183 E HA 0.478 4.828 4.350 -0.000 0.000 0.268 183 E C -1.374 175.239 176.600 0.021 0.000 0.896 183 E CA -0.836 55.621 56.400 0.096 0.000 0.766 183 E CB 1.510 31.328 29.700 0.195 0.000 1.142 183 E HN 0.610 nan 8.360 nan 0.000 0.408 184 I N 4.471 125.033 120.570 -0.014 0.000 2.352 184 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 184 I C 0.138 176.284 176.117 0.048 0.000 1.036 184 I CA -0.308 60.992 61.300 0.002 0.000 1.336 184 I CB 0.478 38.400 38.000 -0.129 0.000 1.407 184 I HN 0.600 nan 8.210 nan 0.000 0.497 185 H N 6.402 125.487 119.070 0.024 0.000 3.067 185 H HA 0.313 4.869 4.556 -0.000 0.000 0.265 185 H C 0.754 176.112 175.328 0.050 0.000 1.234 185 H CA -0.429 55.600 56.048 -0.030 0.000 1.452 185 H CB 0.447 30.168 29.762 -0.069 0.000 1.527 185 H HN 0.704 nan 8.280 nan 0.000 0.486 186 G N 3.083 112.023 108.800 0.233 0.000 3.936 186 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 186 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 186 G C 0.118 175.112 174.900 0.157 0.000 1.121 186 G CA 0.371 45.562 45.100 0.152 0.000 0.899 186 G HN 0.738 nan 8.290 nan 0.000 0.542 187 A N -0.835 122.141 122.820 0.260 0.000 2.470 187 A HA 0.717 5.036 4.320 -0.000 0.000 0.271 187 A C 0.500 178.242 177.584 0.264 0.000 1.269 187 A CA -0.605 51.501 52.037 0.114 0.000 0.828 187 A CB 0.153 19.026 19.000 -0.212 0.000 1.374 187 A HN 0.648 nan 8.150 nan 0.000 0.454 188 H N -1.082 118.093 119.070 0.175 0.000 2.776 188 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 188 H C 1.217 176.477 175.328 -0.113 0.000 1.161 188 H CA 0.976 57.080 56.048 0.094 0.000 1.147 188 H CB -1.597 28.278 29.762 0.188 0.000 1.366 188 H HN 2.219 nan 8.280 nan 0.000 0.397 189 G N -1.627 107.152 108.800 -0.035 0.000 2.153 189 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.252 189 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.252 189 G C 0.001 174.700 174.900 -0.335 0.000 0.994 189 G CA 0.745 45.701 45.100 -0.239 0.000 0.698 189 G HN 0.550 nan 8.290 nan 0.000 0.521 190 Y N -1.512 118.853 120.300 0.108 0.000 2.421 190 Y HA 0.592 5.141 4.550 -0.000 0.000 0.366 190 Y C 1.830 177.799 175.900 0.115 0.000 1.360 190 Y CA -0.529 57.631 58.100 0.101 0.000 1.663 190 Y CB -0.389 38.158 38.460 0.145 0.000 1.677 190 Y HN 0.028 nan 8.280 nan 0.000 0.584 191 L N 0.648 122.079 121.223 0.347 0.000 1.991 191 L HA -0.277 4.063 4.340 -0.000 0.000 0.221 191 L C 1.933 179.040 176.870 0.394 0.000 1.079 191 L CA 1.929 56.935 54.840 0.277 0.000 0.778 191 L CB -0.981 41.183 42.059 0.174 0.000 0.893 191 L HN 0.700 nan 8.230 nan 0.000 0.437 192 I N -0.764 120.076 120.570 0.450 0.000 2.208 192 I HA -0.286 3.883 4.170 -0.000 0.000 0.245 192 I C 2.087 178.423 176.117 0.365 0.000 1.097 192 I CA 1.675 63.260 61.300 0.476 0.000 1.363 192 I CB -0.465 37.664 38.000 0.215 0.000 1.051 192 I HN 0.371 nan 8.210 nan 0.000 0.413 193 D N 0.428 120.976 120.400 0.247 0.000 2.269 193 D HA -0.169 4.471 4.640 -0.000 0.000 0.208 193 D C 2.168 178.536 176.300 0.114 0.000 0.963 193 D CA 1.010 55.105 54.000 0.158 0.000 0.864 193 D CB 0.075 40.941 40.800 0.110 0.000 0.936 193 D HN 0.309 nan 8.370 nan 0.000 0.505 194 Q N -1.383 118.483 119.800 0.110 0.000 2.291 194 Q HA -0.066 4.274 4.340 -0.000 0.000 0.205 194 Q C 1.258 177.202 176.000 -0.093 0.000 0.970 194 Q CA 0.750 56.534 55.803 -0.031 0.000 0.876 194 Q CB 0.029 28.716 28.738 -0.086 0.000 0.935 194 Q HN 0.362 nan 8.270 nan 0.000 0.455 195 F N -0.814 119.140 119.950 0.006 0.000 2.446 195 F HA 0.038 4.565 4.527 -0.000 0.000 0.292 195 F C 1.645 177.482 175.800 0.062 0.000 1.096 195 F CA 0.441 58.453 58.000 0.020 0.000 1.438 195 F CB 0.193 39.229 39.000 0.060 0.000 1.107 195 F HN -0.024 nan 8.300 nan 0.000 0.546 196 L N -0.418 120.955 121.223 0.250 0.000 2.044 196 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 196 L C 0.803 177.724 176.870 0.085 0.000 1.075 196 L CA 0.903 55.838 54.840 0.157 0.000 0.747 196 L CB -0.423 41.714 42.059 0.129 0.000 0.903 196 L HN -0.202 nan 8.230 nan 0.000 0.435 197 K N 1.664 122.095 120.400 0.051 0.000 2.349 197 K HA 0.003 4.323 4.320 -0.000 0.000 0.288 197 K C 0.352 176.950 176.600 -0.003 0.000 1.058 197 K CA 0.053 56.349 56.287 0.015 0.000 0.953 197 K CB 0.954 33.450 32.500 -0.006 0.000 0.997 197 K HN 0.188 nan 8.250 nan 0.000 0.477 198 D N 1.180 121.583 120.400 0.004 0.000 2.378 198 D HA -0.086 4.554 4.640 -0.000 0.000 0.222 198 D C 1.291 177.582 176.300 -0.016 0.000 0.980 198 D CA 0.584 54.582 54.000 -0.003 0.000 0.907 198 D CB -0.013 40.792 40.800 0.008 0.000 0.899 198 D HN 0.620 nan 8.370 nan 0.000 0.527 199 G N -0.387 108.403 108.800 -0.017 0.000 2.813 199 G HA2 0.139 4.098 3.960 -0.000 0.000 0.209 199 G HA3 0.139 4.098 3.960 -0.000 0.000 0.209 199 G C 1.310 176.184 174.900 -0.043 0.000 1.150 199 G CA 0.161 45.249 45.100 -0.019 0.000 0.785 199 G HN 0.365 nan 8.290 nan 0.000 0.535 200 I N -1.012 119.519 120.570 -0.065 0.000 3.739 200 I HA 0.136 4.306 4.170 -0.000 0.000 0.272 200 I C 0.414 176.450 176.117 -0.135 0.000 1.167 200 I CA -0.350 60.887 61.300 -0.104 0.000 1.386 200 I CB 0.173 38.097 38.000 -0.127 0.000 1.490 200 I HN -0.098 nan 8.210 nan 0.000 0.452 201 N N 3.258 121.877 118.700 -0.136 0.000 2.406 201 N HA -0.055 4.685 4.740 -0.000 0.000 0.274 201 N C -0.517 174.929 175.510 -0.106 0.000 1.249 201 N CA 0.493 53.441 53.050 -0.169 0.000 0.951 201 N CB 0.316 38.731 38.487 -0.119 0.000 1.241 201 N HN 0.292 nan 8.380 nan 0.000 0.485 202 D N 1.926 122.255 120.400 -0.117 0.000 2.501 202 D HA 0.083 4.723 4.640 -0.000 0.000 0.226 202 D C 0.059 176.322 176.300 -0.063 0.000 1.198 202 D CA -0.299 53.658 54.000 -0.072 0.000 0.830 202 D CB -0.049 40.712 40.800 -0.066 0.000 1.014 202 D HN 0.316 nan 8.370 nan 0.000 0.496 203 R N -0.093 120.363 120.500 -0.073 0.000 2.694 203 R HA 0.347 4.687 4.340 -0.000 0.000 0.268 203 R C 0.979 177.279 176.300 0.001 0.000 1.061 203 R CA 0.529 56.606 56.100 -0.039 0.000 1.133 203 R CB 0.337 30.624 30.300 -0.021 0.000 1.020 203 R HN 0.159 nan 8.270 nan 0.000 0.475 204 T N -3.382 111.179 114.554 0.013 0.000 3.132 204 T HA 0.037 4.386 4.350 -0.000 0.000 0.274 204 T C 0.170 174.892 174.700 0.038 0.000 1.011 204 T CA -0.530 61.582 62.100 0.020 0.000 0.899 204 T CB -0.168 68.707 68.868 0.011 0.000 1.089 204 T HN 0.654 nan 8.240 nan 0.000 0.543 205 D N 0.878 121.317 120.400 0.064 0.000 2.560 205 D HA 0.183 4.823 4.640 -0.000 0.000 0.277 205 D C 1.119 177.475 176.300 0.093 0.000 1.194 205 D CA -0.859 53.194 54.000 0.087 0.000 1.092 205 D CB 0.587 41.461 40.800 0.124 0.000 1.169 205 D HN 0.081 nan 8.370 nan 0.000 0.607 206 E N -1.422 118.831 120.200 0.088 0.000 2.273 206 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 206 E C 0.654 177.166 176.600 -0.148 0.000 1.002 206 E CA 1.024 57.396 56.400 -0.046 0.000 0.828 206 E CB -0.123 29.506 29.700 -0.118 0.000 0.747 206 E HN 0.466 nan 8.360 nan 0.000 0.491 207 Y N -1.237 119.115 120.300 0.087 0.000 2.507 207 Y HA 0.330 4.880 4.550 -0.000 0.000 0.254 207 Y C 0.771 176.756 175.900 0.141 0.000 1.171 207 Y CA -0.081 58.107 58.100 0.147 0.000 1.238 207 Y CB 1.440 40.047 38.460 0.244 0.000 1.148 207 Y HN -0.027 nan 8.280 nan 0.000 0.525 208 G N -1.562 107.345 108.800 0.178 0.000 2.658 208 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 208 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 208 G C 0.232 175.165 174.900 0.056 0.000 1.320 208 G CA -0.195 44.964 45.100 0.099 0.000 0.933 208 G HN 0.331 nan 8.290 nan 0.000 0.476 209 G N -0.004 108.817 108.800 0.036 0.000 3.299 209 G HA2 0.007 3.967 3.960 -0.000 0.000 0.251 209 G HA3 0.007 3.967 3.960 -0.000 0.000 0.251 209 G C 0.988 175.903 174.900 0.024 0.000 1.741 209 G CA 0.810 45.924 45.100 0.024 0.000 1.151 209 G HN 2.247 nan 8.290 nan 0.000 0.561 210 S N 1.340 117.053 115.700 0.021 0.000 2.584 210 S HA 0.536 5.005 4.470 -0.000 0.000 0.270 210 S C 1.623 176.239 174.600 0.027 0.000 1.346 210 S CA 0.305 58.516 58.200 0.019 0.000 1.018 210 S CB 1.442 64.648 63.200 0.010 0.000 0.899 210 S HN 1.164 nan 8.310 nan 0.000 0.542 211 L N 1.346 122.585 121.223 0.026 0.000 2.042 211 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 211 L C 2.848 179.738 176.870 0.034 0.000 1.076 211 L CA 1.916 56.776 54.840 0.033 0.000 0.749 211 L CB -1.155 40.922 42.059 0.029 0.000 0.893 211 L HN 1.009 nan 8.230 nan 0.000 0.432 212 A N 0.130 122.962 122.820 0.019 0.000 1.873 212 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 212 A C 1.892 179.478 177.584 0.003 0.000 1.193 212 A CA 2.286 54.328 52.037 0.008 0.000 0.629 212 A CB -0.790 18.207 19.000 -0.005 0.000 0.826 212 A HN 0.511 nan 8.150 nan 0.000 0.447 213 N N -0.393 118.308 118.700 0.001 0.000 2.104 213 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 213 N C 1.800 177.355 175.510 0.076 0.000 1.024 213 N CA 1.368 54.414 53.050 -0.006 0.000 0.853 213 N CB -0.384 38.106 38.487 0.005 0.000 1.008 213 N HN 0.499 nan 8.380 nan 0.000 0.424 214 R N -0.479 120.083 120.500 0.103 0.000 2.115 214 R HA 0.057 4.397 4.340 -0.000 0.000 0.230 214 R C 1.537 177.951 176.300 0.189 0.000 1.111 214 R CA 0.855 57.056 56.100 0.169 0.000 0.976 214 R CB -0.377 29.994 30.300 0.118 0.000 0.870 214 R HN 0.286 nan 8.270 nan 0.000 0.445 215 C N 0.290 119.658 119.300 0.114 0.000 2.562 215 C HA 0.103 4.563 4.460 -0.000 0.000 0.266 215 C C 2.083 177.121 174.990 0.079 0.000 1.382 215 C CA -0.087 58.986 59.018 0.091 0.000 1.742 215 C CB -0.464 27.304 27.740 0.047 0.000 1.812 215 C HN 0.302 nan 8.230 nan 0.000 0.559 216 K N 1.129 121.580 120.400 0.086 0.000 2.032 216 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 216 K C 1.548 178.247 176.600 0.165 0.000 1.048 216 K CA 1.401 57.716 56.287 0.046 0.000 0.927 216 K CB -0.592 31.809 32.500 -0.166 0.000 0.712 216 K HN 0.447 nan 8.250 nan 0.000 0.441 217 F N 0.922 120.924 119.950 0.087 0.000 2.075 217 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 217 F C 2.036 177.754 175.800 -0.136 0.000 1.113 217 F CA 1.265 59.205 58.000 -0.100 0.000 1.218 217 F CB -0.584 38.121 39.000 -0.492 0.000 0.984 217 F HN 0.018 nan 8.300 nan 0.000 0.472 218 I N -0.626 119.819 120.570 -0.208 0.000 2.361 218 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 218 I C 1.986 177.937 176.117 -0.276 0.000 1.133 218 I CA 1.782 62.881 61.300 -0.335 0.000 1.413 218 I CB -0.426 37.490 38.000 -0.140 0.000 1.073 218 I HN 0.195 nan 8.210 nan 0.000 0.424 219 T N 0.325 114.789 114.554 -0.151 0.000 2.708 219 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 219 T C 1.772 176.387 174.700 -0.141 0.000 1.037 219 T CA 1.521 63.553 62.100 -0.113 0.000 1.146 219 T CB -0.221 68.614 68.868 -0.055 0.000 0.865 219 T HN 0.462 nan 8.240 nan 0.000 0.435 220 Q N 0.128 119.843 119.800 -0.142 0.000 2.124 220 Q HA -0.055 4.284 4.340 -0.000 0.000 0.202 220 Q C 2.526 178.393 176.000 -0.222 0.000 0.977 220 Q CA 1.007 56.735 55.803 -0.124 0.000 0.850 220 Q CB -0.285 28.438 28.738 -0.026 0.000 0.901 220 Q HN 0.318 nan 8.270 nan 0.000 0.429 221 V N -0.208 119.450 119.914 -0.426 0.000 2.307 221 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 221 V C 2.140 178.024 176.094 -0.351 0.000 1.045 221 V CA 1.417 63.403 62.300 -0.523 0.000 1.024 221 V CB -0.362 30.875 31.823 -0.977 0.000 0.651 221 V HN 0.195 nan 8.190 nan 0.000 0.449 222 V N -0.292 119.439 119.914 -0.305 0.000 2.343 222 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 222 V C 2.455 178.469 176.094 -0.133 0.000 1.051 222 V CA 2.221 64.399 62.300 -0.203 0.000 1.036 222 V CB -0.687 31.035 31.823 -0.168 0.000 0.654 222 V HN 0.556 nan 8.190 nan 0.000 0.451 223 Q N 0.641 120.372 119.800 -0.116 0.000 2.084 223 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 223 Q C 2.132 178.095 176.000 -0.062 0.000 0.978 223 Q CA 2.188 57.947 55.803 -0.073 0.000 0.844 223 Q CB -0.633 28.070 28.738 -0.058 0.000 0.898 223 Q HN 0.588 nan 8.270 nan 0.000 0.426 224 A N -0.214 122.563 122.820 -0.073 0.000 1.902 224 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 224 A C 2.180 179.742 177.584 -0.036 0.000 1.181 224 A CA 2.118 54.130 52.037 -0.043 0.000 0.623 224 A CB -1.121 17.859 19.000 -0.034 0.000 0.818 224 A HN 0.475 nan 8.150 nan 0.000 0.443 225 V N -2.788 117.092 119.914 -0.056 0.000 2.548 225 V HA -0.103 4.017 4.120 -0.000 0.000 0.249 225 V C 2.156 178.222 176.094 -0.047 0.000 1.055 225 V CA 1.783 64.056 62.300 -0.045 0.000 1.065 225 V CB -1.141 30.647 31.823 -0.058 0.000 0.681 225 V HN 0.177 nan 8.190 nan 0.000 0.462 226 V N 0.983 120.865 119.914 -0.053 0.000 2.343 226 V HA -0.186 3.933 4.120 -0.000 0.000 0.247 226 V C 2.793 178.870 176.094 -0.028 0.000 1.051 226 V CA 2.476 64.752 62.300 -0.040 0.000 1.036 226 V CB -0.703 31.097 31.823 -0.038 0.000 0.654 226 V HN 0.632 nan 8.190 nan 0.000 0.451 227 S N -0.408 115.277 115.700 -0.026 0.000 2.515 227 S HA 0.051 4.521 4.470 -0.000 0.000 0.231 227 S C 1.938 176.530 174.600 -0.013 0.000 0.987 227 S CA 0.975 59.165 58.200 -0.017 0.000 0.936 227 S CB -0.058 63.134 63.200 -0.014 0.000 0.766 227 S HN 0.639 nan 8.310 nan 0.000 0.528 228 A N 1.315 124.126 122.820 -0.015 0.000 1.924 228 A HA 0.320 4.640 4.320 -0.000 0.000 0.211 228 A C 1.765 179.341 177.584 -0.014 0.000 1.198 228 A CA 0.561 52.592 52.037 -0.010 0.000 0.657 228 A CB -0.172 18.825 19.000 -0.005 0.000 0.852 228 A HN 0.596 nan 8.150 nan 0.000 0.454 229 I N -5.425 115.131 120.570 -0.023 0.000 4.338 229 I HA 0.567 4.737 4.170 -0.000 0.000 0.329 229 I C 0.597 176.699 176.117 -0.026 0.000 1.378 229 I CA 0.146 61.430 61.300 -0.027 0.000 1.170 229 I CB 0.620 38.593 38.000 -0.044 0.000 1.206 229 I HN 0.446 nan 8.210 nan 0.000 0.432 230 G N 1.576 110.362 108.800 -0.023 0.000 2.907 230 G HA2 0.036 3.996 3.960 -0.000 0.000 0.686 230 G HA3 0.036 3.996 3.960 -0.000 0.000 0.686 230 G C 0.451 175.344 174.900 -0.013 0.000 1.115 230 G CA -0.320 44.770 45.100 -0.016 0.000 0.760 230 G HN 0.549 nan 8.290 nan 0.000 0.620 231 A N 1.341 124.159 122.820 -0.005 0.000 1.940 231 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 231 A C 2.241 179.844 177.584 0.031 0.000 1.176 231 A CA 2.369 54.408 52.037 0.004 0.000 0.631 231 A CB -0.400 18.606 19.000 0.010 0.000 0.814 231 A HN 1.441 nan 8.150 nan 0.000 0.446 232 D N -0.473 119.954 120.400 0.044 0.000 2.309 232 D HA -0.184 4.456 4.640 -0.000 0.000 0.212 232 D C 1.331 177.740 176.300 0.181 0.000 0.968 232 D CA 0.900 54.960 54.000 0.101 0.000 0.882 232 D CB -0.366 40.469 40.800 0.059 0.000 0.918 232 D HN 0.526 nan 8.370 nan 0.000 0.503 233 R N 0.074 120.621 120.500 0.079 0.000 2.546 233 R HA 0.301 4.641 4.340 -0.000 0.000 0.320 233 R C -0.527 175.694 176.300 -0.131 0.000 1.021 233 R CA -0.175 55.914 56.100 -0.019 0.000 1.088 233 R CB 1.554 31.803 30.300 -0.086 0.000 1.278 233 R HN 0.007 nan 8.270 nan 0.000 0.557 234 V N 0.390 120.301 119.914 -0.005 0.000 2.483 234 V HA 0.548 4.668 4.120 -0.000 0.000 0.297 234 V C 0.288 176.314 176.094 -0.112 0.000 1.027 234 V CA -0.924 61.343 62.300 -0.054 0.000 0.855 234 V CB 1.746 33.522 31.823 -0.078 0.000 0.995 234 V HN 0.279 nan 8.190 nan 0.000 0.424 235 G N 2.934 111.601 108.800 -0.221 0.000 2.454 235 G HA2 0.711 4.671 3.960 -0.000 0.000 0.329 235 G HA3 0.711 4.671 3.960 -0.000 0.000 0.329 235 G C -1.348 173.313 174.900 -0.398 0.000 1.177 235 G CA -0.645 43.943 45.100 -0.852 0.000 0.951 235 G HN 0.567 nan 8.290 nan 0.000 0.485 236 V N 0.755 120.473 119.914 -0.327 0.000 2.577 236 V HA 0.551 4.671 4.120 -0.000 0.000 0.303 236 V C -0.100 175.953 176.094 -0.068 0.000 1.042 236 V CA -0.900 61.306 62.300 -0.156 0.000 0.872 236 V CB 1.730 33.447 31.823 -0.175 0.000 0.998 236 V HN 0.835 nan 8.190 nan 0.000 0.423 237 R N 3.616 124.076 120.500 -0.067 0.000 2.387 237 R HA 0.848 5.188 4.340 -0.000 0.000 0.314 237 R C -0.972 175.242 176.300 -0.143 0.000 0.958 237 R CA -0.327 55.695 56.100 -0.130 0.000 0.846 237 R CB 1.829 31.948 30.300 -0.302 0.000 1.147 237 R HN 0.713 nan 8.270 nan 0.000 0.447 238 V N 0.286 120.115 119.914 -0.141 0.000 3.167 238 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 238 V C -0.875 175.183 176.094 -0.060 0.000 1.207 238 V CA -0.686 61.568 62.300 -0.076 0.000 1.059 238 V CB 2.204 34.002 31.823 -0.042 0.000 1.079 238 V HN 0.852 nan 8.190 nan 0.000 0.446 239 S N -1.085 114.620 115.700 0.008 0.000 2.413 239 S HA 0.476 4.946 4.470 -0.000 0.000 0.170 239 S C -2.414 172.212 174.600 0.045 0.000 1.294 239 S CA -0.686 57.543 58.200 0.049 0.000 1.201 239 S CB 1.092 64.383 63.200 0.151 0.000 1.328 239 S HN 0.591 nan 8.310 nan 0.000 0.418 240 P HA 0.024 nan 4.420 nan 0.000 0.217 240 P C 0.333 177.636 177.300 0.005 0.000 1.148 240 P CA 1.600 64.717 63.100 0.028 0.000 0.828 240 P CB 0.137 31.861 31.700 0.040 0.000 0.783 241 A N -0.327 122.488 122.820 -0.008 0.000 2.522 241 A HA 0.601 4.921 4.320 -0.000 0.000 0.285 241 A C -0.815 176.721 177.584 -0.080 0.000 1.198 241 A CA -0.284 51.712 52.037 -0.067 0.000 0.742 241 A CB 0.510 19.459 19.000 -0.086 0.000 1.176 241 A HN -0.148 nan 8.150 nan 0.000 0.444 242 I N 1.312 121.833 120.570 -0.082 0.000 2.841 242 I HA 0.302 4.472 4.170 -0.000 0.000 0.298 242 I C -1.480 174.615 176.117 -0.036 0.000 1.304 242 I CA -0.484 60.784 61.300 -0.054 0.000 1.019 242 I CB 2.475 40.475 38.000 -0.000 0.000 1.282 242 I HN 0.645 nan 8.210 nan 0.000 0.432 243 D N 5.000 125.419 120.400 0.033 0.000 2.485 243 D HA 0.276 4.916 4.640 -0.000 0.000 0.221 243 D C -0.777 175.661 176.300 0.230 0.000 1.112 243 D CA 0.460 54.555 54.000 0.158 0.000 0.911 243 D CB 0.208 41.167 40.800 0.266 0.000 1.019 243 D HN 0.472 nan 8.370 nan 0.000 0.516 244 H N 4.731 123.701 119.070 -0.167 0.000 3.128 244 H HA 0.146 4.702 4.556 -0.000 0.000 0.336 244 H C 0.339 175.074 175.328 -0.990 0.000 1.026 244 H CA -0.558 55.137 56.048 -0.589 0.000 1.376 244 H CB 0.869 30.424 29.762 -0.345 0.000 1.882 244 H HN 0.317 nan 8.280 nan 0.000 0.479 245 L N 5.017 124.784 121.223 -2.426 0.000 3.678 245 L HA -0.279 4.061 4.340 -0.000 0.000 0.425 245 L C -0.440 175.831 176.870 -1.000 0.000 1.240 245 L CA 0.961 54.616 54.840 -1.975 0.000 0.876 245 L CB -1.246 39.988 42.059 -1.375 0.000 1.766 245 L HN 0.861 nan 8.230 nan 0.000 0.917 246 D N -1.707 118.337 120.400 -0.593 0.000 2.689 246 D HA -0.178 4.462 4.640 -0.000 0.000 0.237 246 D C 0.681 176.886 176.300 -0.158 0.000 1.148 246 D CA 1.355 55.282 54.000 -0.122 0.000 0.656 246 D CB -0.473 40.310 40.800 -0.028 0.000 1.050 246 D HN 0.686 nan 8.370 nan 0.000 0.426 247 A N 0.933 123.648 122.820 -0.174 0.000 2.838 247 A HA 0.516 4.836 4.320 -0.000 0.000 0.337 247 A C 0.370 177.921 177.584 -0.054 0.000 1.383 247 A CA -0.421 51.544 52.037 -0.119 0.000 0.985 247 A CB 0.436 19.356 19.000 -0.133 0.000 1.157 247 A HN 0.122 nan 8.150 nan 0.000 0.497 248 M N 0.958 120.539 119.600 -0.031 0.000 2.662 248 M HA 0.543 5.023 4.480 -0.000 0.000 0.310 248 M C -1.004 175.292 176.300 -0.007 0.000 1.204 248 M CA -0.519 54.774 55.300 -0.012 0.000 0.891 248 M CB 1.963 34.574 32.600 0.018 0.000 1.732 248 M HN 0.652 nan 8.290 nan 0.000 0.467 249 D N -0.453 119.946 120.400 -0.002 0.000 2.756 249 D HA 0.378 5.018 4.640 -0.000 0.000 0.226 249 D C 0.045 176.354 176.300 0.015 0.000 1.186 249 D CA -0.171 53.834 54.000 0.007 0.000 0.845 249 D CB 2.059 42.864 40.800 0.010 0.000 1.610 249 D HN 0.515 nan 8.370 nan 0.000 0.465 250 S N 1.819 117.530 115.700 0.019 0.000 2.353 250 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 250 S C 1.045 175.660 174.600 0.025 0.000 1.035 250 S CA 0.929 59.144 58.200 0.024 0.000 1.025 250 S CB -0.122 63.092 63.200 0.022 0.000 0.902 250 S HN 0.516 nan 8.310 nan 0.000 0.440 251 N N 0.933 119.647 118.700 0.023 0.000 2.851 251 N HA 0.299 5.038 4.740 -0.000 0.000 0.248 251 N C -2.588 172.936 175.510 0.023 0.000 1.221 251 N CA -2.129 50.935 53.050 0.024 0.000 0.847 251 N CB 1.260 39.762 38.487 0.024 0.000 1.150 251 N HN -0.081 nan 8.380 nan 0.000 0.507 252 P HA -0.160 nan 4.420 nan 0.000 0.216 252 P C 1.627 178.944 177.300 0.028 0.000 1.153 252 P CA 0.677 63.787 63.100 0.017 0.000 0.858 252 P CB 0.487 32.188 31.700 0.003 0.000 0.789 253 L N -0.694 120.547 121.223 0.031 0.000 2.017 253 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 253 L C 2.475 179.367 176.870 0.036 0.000 1.073 253 L CA 2.141 57.003 54.840 0.036 0.000 0.745 253 L CB -1.556 40.523 42.059 0.034 0.000 0.894 253 L HN -0.078 nan 8.230 nan 0.000 0.432 254 S N -0.927 114.792 115.700 0.032 0.000 2.359 254 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 254 S C 2.055 176.676 174.600 0.034 0.000 1.035 254 S CA 1.732 59.950 58.200 0.031 0.000 1.018 254 S CB -0.600 62.617 63.200 0.027 0.000 0.876 254 S HN 0.427 nan 8.310 nan 0.000 0.448 255 L N 1.784 123.028 121.223 0.034 0.000 2.017 255 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 255 L C 2.417 179.312 176.870 0.042 0.000 1.073 255 L CA 2.403 57.265 54.840 0.038 0.000 0.745 255 L CB -1.518 40.563 42.059 0.036 0.000 0.894 255 L HN 0.375 nan 8.230 nan 0.000 0.432 256 G N -0.461 108.365 108.800 0.044 0.000 2.446 256 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 256 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 256 G C 1.479 176.415 174.900 0.060 0.000 1.168 256 G CA 1.106 46.239 45.100 0.054 0.000 0.771 256 G HN 0.390 nan 8.290 nan 0.000 0.551 257 L N 1.245 122.502 121.223 0.057 0.000 2.141 257 L HA 0.145 4.485 4.340 -0.000 0.000 0.209 257 L C 3.195 180.097 176.870 0.054 0.000 1.094 257 L CA 1.463 56.339 54.840 0.060 0.000 0.763 257 L CB -0.661 41.428 42.059 0.049 0.000 0.908 257 L HN 0.280 nan 8.230 nan 0.000 0.437 258 A N -0.967 121.880 122.820 0.044 0.000 1.898 258 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 258 A C 2.381 179.987 177.584 0.038 0.000 1.181 258 A CA 1.734 53.794 52.037 0.038 0.000 0.620 258 A CB -0.803 18.218 19.000 0.035 0.000 0.819 258 A HN 0.183 nan 8.150 nan 0.000 0.442 259 V N -0.449 119.488 119.914 0.037 0.000 2.307 259 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 259 V C 2.572 178.687 176.094 0.034 0.000 1.045 259 V CA 1.919 64.234 62.300 0.025 0.000 1.024 259 V CB -0.740 31.091 31.823 0.014 0.000 0.651 259 V HN 0.358 nan 8.190 nan 0.000 0.449 260 V N -0.283 119.668 119.914 0.061 0.000 2.332 260 V HA -0.248 3.871 4.120 -0.000 0.000 0.248 260 V C 2.581 178.752 176.094 0.128 0.000 1.055 260 V CA 1.984 64.354 62.300 0.117 0.000 1.038 260 V CB -0.638 31.283 31.823 0.163 0.000 0.651 260 V HN 0.503 nan 8.190 nan 0.000 0.450 261 E N 0.079 120.330 120.200 0.086 0.000 2.110 261 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 261 E C 2.387 179.021 176.600 0.055 0.000 0.988 261 E CA 1.228 57.668 56.400 0.067 0.000 0.804 261 E CB -0.287 29.441 29.700 0.046 0.000 0.745 261 E HN 0.501 nan 8.360 nan 0.000 0.458 262 R N -0.477 120.049 120.500 0.043 0.000 2.153 262 R HA 0.096 4.436 4.340 -0.000 0.000 0.218 262 R C 2.293 178.612 176.300 0.032 0.000 1.072 262 R CA 0.515 56.630 56.100 0.026 0.000 0.990 262 R CB -0.090 30.215 30.300 0.008 0.000 0.889 262 R HN 0.170 nan 8.270 nan 0.000 0.452 263 L N 0.503 121.759 121.223 0.055 0.000 2.072 263 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 263 L C 1.689 178.637 176.870 0.131 0.000 1.079 263 L CA 0.942 55.829 54.840 0.078 0.000 0.752 263 L CB -0.443 41.663 42.059 0.078 0.000 0.906 263 L HN 0.186 nan 8.230 nan 0.000 0.436 264 N N 0.420 119.212 118.700 0.153 0.000 2.166 264 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 264 N C 1.755 177.298 175.510 0.054 0.000 1.019 264 N CA 1.221 54.336 53.050 0.108 0.000 0.856 264 N CB -0.128 38.409 38.487 0.083 0.000 0.993 264 N HN 0.292 nan 8.380 nan 0.000 0.426 265 K N 0.694 121.121 120.400 0.044 0.000 2.103 265 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 265 K C 1.981 178.591 176.600 0.017 0.000 1.052 265 K CA 0.561 56.862 56.287 0.023 0.000 0.945 265 K CB -0.028 32.482 32.500 0.016 0.000 0.722 265 K HN 0.067 nan 8.250 nan 0.000 0.443 266 I N 1.204 121.785 120.570 0.019 0.000 2.286 266 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 266 I C 2.287 178.412 176.117 0.014 0.000 1.115 266 I CA 1.351 62.656 61.300 0.009 0.000 1.392 266 I CB -0.163 37.838 38.000 0.001 0.000 1.065 266 I HN 0.337 nan 8.210 nan 0.000 0.418 267 Q N -0.080 119.738 119.800 0.030 0.000 2.079 267 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 267 Q C 2.264 178.270 176.000 0.009 0.000 0.974 267 Q CA 1.197 57.015 55.803 0.025 0.000 0.840 267 Q CB -0.233 28.528 28.738 0.037 0.000 0.898 267 Q HN 0.347 nan 8.270 nan 0.000 0.430 268 L N 0.517 121.744 121.223 0.007 0.000 2.046 268 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 268 L C 2.439 179.308 176.870 -0.002 0.000 1.077 268 L CA 2.749 57.588 54.840 -0.001 0.000 0.747 268 L CB -1.262 40.797 42.059 -0.000 0.000 0.896 268 L HN 0.444 nan 8.230 nan 0.000 0.432 269 H N -2.783 116.287 119.070 -0.001 0.000 2.428 269 H HA 0.082 4.637 4.556 -0.000 0.000 0.296 269 H C 2.257 177.582 175.328 -0.005 0.000 1.062 269 H CA 1.442 57.488 56.048 -0.003 0.000 1.350 269 H CB -0.720 29.039 29.762 -0.004 0.000 1.403 269 H HN 0.480 nan 8.280 nan 0.000 0.533 270 S N -0.898 114.800 115.700 -0.003 0.000 2.446 270 S HA 0.299 4.769 4.470 -0.000 0.000 0.225 270 S C 2.181 176.777 174.600 -0.006 0.000 1.016 270 S CA 0.906 59.103 58.200 -0.005 0.000 0.943 270 S CB 0.007 63.205 63.200 -0.004 0.000 0.786 270 S HN 1.448 nan 8.310 nan 0.000 0.508 271 G N 1.213 110.010 108.800 -0.005 0.000 2.147 271 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 271 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 271 G C 0.011 174.906 174.900 -0.009 0.000 1.005 271 G CA 0.426 45.521 45.100 -0.008 0.000 0.713 271 G HN 0.722 nan 8.290 nan 0.000 0.515 272 S N -1.123 114.575 115.700 -0.004 0.000 2.537 272 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 272 S C -0.212 174.395 174.600 0.012 0.000 1.148 272 S CA -0.604 57.595 58.200 -0.001 0.000 0.868 272 S CB 1.103 64.302 63.200 -0.001 0.000 1.115 272 S HN 0.437 nan 8.310 nan 0.000 0.461 273 K N 2.525 122.935 120.400 0.018 0.000 2.154 273 K HA 0.465 4.785 4.320 -0.000 0.000 0.264 273 K C -0.126 176.516 176.600 0.070 0.000 1.008 273 K CA -0.543 55.769 56.287 0.041 0.000 0.937 273 K CB 0.582 33.101 32.500 0.031 0.000 1.002 273 K HN 0.527 nan 8.250 nan 0.000 0.469 274 L N 1.098 122.384 121.223 0.106 0.000 2.475 274 L HA 0.003 4.343 4.340 -0.000 0.000 0.250 274 L C 1.654 178.588 176.870 0.108 0.000 1.224 274 L CA 0.081 54.971 54.840 0.083 0.000 0.821 274 L CB 0.361 42.463 42.059 0.073 0.000 1.141 274 L HN 0.838 nan 8.230 nan 0.000 0.494 275 A N 0.736 123.589 122.820 0.054 0.000 1.930 275 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 275 A C 0.160 177.842 177.584 0.162 0.000 1.175 275 A CA 1.719 53.821 52.037 0.108 0.000 0.627 275 A CB -0.319 18.759 19.000 0.129 0.000 0.815 275 A HN 0.757 nan 8.150 nan 0.000 0.443 276 Y N -5.449 114.910 120.300 0.099 0.000 2.889 276 Y HA 0.542 5.092 4.550 -0.000 0.000 0.379 276 Y C -1.605 174.258 175.900 -0.062 0.000 1.179 276 Y CA -2.101 56.045 58.100 0.077 0.000 1.178 276 Y CB 0.063 38.488 38.460 -0.059 0.000 1.460 276 Y HN 0.209 nan 8.280 nan 0.000 0.472 277 L N 2.646 123.921 121.223 0.085 0.000 2.341 277 L HA 0.660 5.000 4.340 -0.000 0.000 0.278 277 L C -1.449 175.337 176.870 -0.140 0.000 1.005 277 L CA -0.464 54.218 54.840 -0.263 0.000 0.818 277 L CB 1.278 42.840 42.059 -0.830 0.000 1.259 277 L HN 0.855 nan 8.230 nan 0.000 0.418 278 H N 4.399 123.357 119.070 -0.186 0.000 2.587 278 H HA 0.671 5.227 4.556 -0.000 0.000 0.325 278 H C -1.531 173.581 175.328 -0.360 0.000 1.012 278 H CA -0.627 55.245 56.048 -0.292 0.000 1.213 278 H CB 1.438 31.145 29.762 -0.091 0.000 1.431 278 H HN 0.437 nan 8.280 nan 0.000 0.492 279 V N 5.069 124.818 119.914 -0.274 0.000 2.540 279 V HA 0.250 4.370 4.120 -0.000 0.000 0.302 279 V C 0.261 176.301 176.094 -0.090 0.000 1.035 279 V CA -0.875 61.304 62.300 -0.203 0.000 0.873 279 V CB 1.945 33.670 31.823 -0.163 0.000 0.992 279 V HN 0.824 nan 8.190 nan 0.000 0.428 280 T N 3.863 118.385 114.554 -0.053 0.000 2.884 280 T HA 0.246 4.595 4.350 -0.000 0.000 0.298 280 T C -0.036 174.704 174.700 0.067 0.000 0.998 280 T CA -0.028 62.083 62.100 0.018 0.000 1.124 280 T CB 0.983 69.916 68.868 0.108 0.000 0.931 280 T HN 0.706 nan 8.240 nan 0.000 0.531 281 Q N 3.861 123.722 119.800 0.101 0.000 2.304 281 Q HA 0.208 4.548 4.340 -0.000 0.000 0.260 281 Q C -1.874 174.157 176.000 0.051 0.000 0.965 281 Q CA -1.596 54.271 55.803 0.106 0.000 0.898 281 Q CB 1.016 29.827 28.738 0.121 0.000 1.196 281 Q HN 0.217 nan 8.270 nan 0.000 0.402 282 P HA -0.153 nan 4.420 nan 0.000 0.215 282 P C -0.657 176.680 177.300 0.061 0.000 1.153 282 P CA 0.759 63.874 63.100 0.025 0.000 0.853 282 P CB 0.310 32.014 31.700 0.008 0.000 0.788 283 R N -2.937 117.606 120.500 0.071 0.000 3.405 283 R HA -0.214 4.126 4.340 -0.000 0.000 0.258 283 R C -0.362 176.041 176.300 0.172 0.000 1.030 283 R CA 0.428 56.576 56.100 0.079 0.000 0.691 283 R CB -3.286 27.034 30.300 0.035 0.000 1.093 283 R HN 0.479 nan 8.270 nan 0.000 0.448 284 Y N -0.600 119.720 120.300 0.034 0.000 2.544 284 Y HA 0.164 4.714 4.550 0.000 0.000 0.330 284 Y C 1.620 177.549 175.900 0.047 0.000 1.136 284 Y CA 0.476 58.605 58.100 0.049 0.000 1.417 284 Y CB 0.671 39.170 38.460 0.064 0.000 1.229 284 Y HN 0.204 nan 8.280 nan 0.000 0.532 285 V N 5.070 124.992 119.914 0.013 0.000 3.261 285 V HA 0.449 4.569 4.120 -0.000 0.000 0.330 285 V C 0.603 176.571 176.094 -0.210 0.000 1.461 285 V CA 0.257 62.502 62.300 -0.091 0.000 1.127 285 V CB -0.234 31.586 31.823 -0.004 0.000 1.044 285 V HN 0.737 nan 8.190 nan 0.000 0.499 286 A N -0.853 121.675 122.820 -0.487 0.000 2.425 286 A HA 0.537 4.856 4.320 -0.000 0.000 0.242 286 A C 0.576 178.019 177.584 -0.234 0.000 1.077 286 A CA 0.586 52.342 52.037 -0.468 0.000 0.781 286 A CB -0.440 18.162 19.000 -0.663 0.000 1.020 286 A HN 1.403 nan 8.150 nan 0.000 0.494 287 Y N -0.744 119.468 120.300 -0.147 0.000 4.177 287 Y HA -0.280 4.270 4.550 -0.000 0.000 0.227 287 Y C 1.693 177.542 175.900 -0.084 0.000 1.154 287 Y CA 0.709 58.749 58.100 -0.100 0.000 1.887 287 Y CB -1.762 36.637 38.460 -0.101 0.000 1.594 287 Y HN 0.923 nan 8.280 nan 0.000 0.668 288 G N 0.505 109.310 108.800 0.008 0.000 2.471 288 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.219 288 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.219 288 G C 1.390 176.299 174.900 0.015 0.000 1.125 288 G CA 0.903 46.006 45.100 0.004 0.000 0.775 288 G HN 0.510 nan 8.290 nan 0.000 0.548 289 Q N 1.378 121.189 119.800 0.019 0.000 2.365 289 Q HA 0.034 4.374 4.340 -0.000 0.000 0.203 289 Q C 0.614 176.636 176.000 0.037 0.000 0.929 289 Q CA 0.617 56.432 55.803 0.019 0.000 0.948 289 Q CB -0.915 27.827 28.738 0.006 0.000 1.043 289 Q HN 0.409 nan 8.270 nan 0.000 0.505 290 T N -2.864 111.725 114.554 0.059 0.000 2.949 290 T HA 0.447 4.797 4.350 -0.000 0.000 0.287 290 T C 0.485 175.200 174.700 0.024 0.000 1.034 290 T CA -0.534 61.597 62.100 0.051 0.000 1.018 290 T CB 1.536 70.452 68.868 0.080 0.000 1.135 290 T HN -0.087 nan 8.240 nan 0.000 0.532 291 E N 0.793 120.999 120.200 0.009 0.000 2.072 291 E HA 0.140 4.490 4.350 -0.000 0.000 0.191 291 E C 1.771 178.365 176.600 -0.009 0.000 0.985 291 E CA 1.505 57.904 56.400 -0.001 0.000 0.801 291 E CB -0.252 29.445 29.700 -0.005 0.000 0.750 291 E HN 0.786 nan 8.360 nan 0.000 0.452 292 A N -0.314 122.492 122.820 -0.023 0.000 2.551 292 A HA 0.414 4.733 4.320 -0.000 0.000 0.252 292 A C 1.946 179.495 177.584 -0.057 0.000 1.199 292 A CA 0.367 52.382 52.037 -0.036 0.000 0.972 292 A CB -0.108 18.866 19.000 -0.044 0.000 1.153 292 A HN 0.253 nan 8.150 nan 0.000 0.559 293 G N 0.753 109.518 108.800 -0.057 0.000 2.469 293 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 293 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 293 G C 1.489 176.367 174.900 -0.036 0.000 1.150 293 G CA 0.772 45.822 45.100 -0.084 0.000 0.763 293 G HN 0.395 nan 8.290 nan 0.000 0.561 294 R N -0.124 120.371 120.500 -0.008 0.000 2.299 294 R HA 0.195 4.535 4.340 -0.000 0.000 0.197 294 R C 0.716 177.013 176.300 -0.005 0.000 0.971 294 R CA -0.246 55.848 56.100 -0.010 0.000 1.030 294 R CB -0.497 29.800 30.300 -0.006 0.000 0.932 294 R HN 0.335 nan 8.270 nan 0.000 0.477 295 L N 1.287 122.504 121.223 -0.010 0.000 2.562 295 L HA 0.021 4.360 4.340 -0.000 0.000 0.271 295 L C 1.248 178.121 176.870 0.006 0.000 1.167 295 L CA 0.777 55.615 54.840 -0.004 0.000 0.917 295 L CB 0.089 42.141 42.059 -0.011 0.000 1.187 295 L HN 0.443 nan 8.230 nan 0.000 0.482 296 G N 1.771 110.581 108.800 0.016 0.000 2.159 296 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.256 296 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.256 296 G C 1.061 175.989 174.900 0.047 0.000 0.977 296 G CA 0.680 45.796 45.100 0.027 0.000 0.652 296 G HN 0.743 nan 8.290 nan 0.000 0.531 297 S N 0.071 115.802 115.700 0.052 0.000 2.345 297 S HA -0.009 4.461 4.470 -0.000 0.000 0.219 297 S C 1.756 176.414 174.600 0.098 0.000 1.031 297 S CA 1.773 60.029 58.200 0.093 0.000 0.984 297 S CB -0.244 62.998 63.200 0.070 0.000 0.874 297 S HN 0.365 nan 8.310 nan 0.000 0.451 298 E N 1.796 122.036 120.200 0.067 0.000 2.118 298 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 298 E C 2.564 179.196 176.600 0.053 0.000 0.992 298 E CA 1.724 58.159 56.400 0.058 0.000 0.804 298 E CB -0.872 28.850 29.700 0.037 0.000 0.741 298 E HN 0.874 nan 8.360 nan 0.000 0.458 299 E N 0.852 121.080 120.200 0.046 0.000 2.106 299 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 299 E C 1.943 178.571 176.600 0.046 0.000 0.984 299 E CA 1.551 57.975 56.400 0.040 0.000 0.806 299 E CB -0.600 29.119 29.700 0.032 0.000 0.750 299 E HN 0.273 nan 8.360 nan 0.000 0.458 300 E N 0.656 120.892 120.200 0.059 0.000 2.072 300 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 300 E C 2.148 178.788 176.600 0.066 0.000 0.982 300 E CA 1.608 58.046 56.400 0.063 0.000 0.803 300 E CB -0.115 29.632 29.700 0.079 0.000 0.755 300 E HN 0.778 nan 8.360 nan 0.000 0.453 301 E N -0.242 120.006 120.200 0.079 0.000 2.152 301 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 301 E C 1.963 178.602 176.600 0.065 0.000 0.983 301 E CA 0.991 57.436 56.400 0.075 0.000 0.818 301 E CB -0.228 29.527 29.700 0.091 0.000 0.758 301 E HN 0.227 nan 8.360 nan 0.000 0.467 302 A N 1.418 124.272 122.820 0.057 0.000 1.898 302 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 302 A C 2.564 180.171 177.584 0.040 0.000 1.181 302 A CA 2.273 54.339 52.037 0.048 0.000 0.620 302 A CB -0.974 18.049 19.000 0.039 0.000 0.819 302 A HN 0.404 nan 8.150 nan 0.000 0.442 303 R N -0.123 120.399 120.500 0.037 0.000 2.092 303 R HA 0.102 4.441 4.340 -0.000 0.000 0.231 303 R C 2.105 178.424 176.300 0.030 0.000 1.119 303 R CA 1.373 57.490 56.100 0.028 0.000 0.970 303 R CB -1.448 28.869 30.300 0.028 0.000 0.864 303 R HN 0.533 nan 8.270 nan 0.000 0.440 304 L N 0.131 121.380 121.223 0.043 0.000 1.989 304 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 304 L C 2.208 179.114 176.870 0.060 0.000 1.071 304 L CA 2.364 57.234 54.840 0.050 0.000 0.749 304 L CB -0.650 41.442 42.059 0.056 0.000 0.890 304 L HN 0.349 nan 8.230 nan 0.000 0.431 305 M N -0.302 119.342 119.600 0.073 0.000 2.086 305 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 305 M C 2.331 178.616 176.300 -0.024 0.000 1.067 305 M CA 1.583 56.938 55.300 0.093 0.000 1.116 305 M CB -1.246 31.434 32.600 0.134 0.000 1.348 305 M HN 0.308 nan 8.290 nan 0.000 0.407 306 R N -0.729 119.750 120.500 -0.034 0.000 2.096 306 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 306 R C 2.174 178.423 176.300 -0.086 0.000 1.127 306 R CA 1.697 57.745 56.100 -0.087 0.000 0.968 306 R CB -0.636 29.638 30.300 -0.042 0.000 0.861 306 R HN 0.403 nan 8.270 nan 0.000 0.440 307 T N 1.669 116.203 114.554 -0.033 0.000 2.746 307 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 307 T C 1.907 176.602 174.700 -0.009 0.000 1.039 307 T CA 0.989 63.081 62.100 -0.013 0.000 1.142 307 T CB -0.078 68.798 68.868 0.013 0.000 0.866 307 T HN 0.136 nan 8.240 nan 0.000 0.444 308 L N 0.350 121.576 121.223 0.004 0.000 2.056 308 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 308 L C 3.007 179.859 176.870 -0.030 0.000 1.078 308 L CA 0.979 55.859 54.840 0.065 0.000 0.749 308 L CB -0.511 41.659 42.059 0.185 0.000 0.901 308 L HN 0.064 nan 8.230 nan 0.000 0.433 309 R N 0.882 121.153 120.500 -0.382 0.000 2.091 309 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 309 R C 1.829 177.982 176.300 -0.246 0.000 1.136 309 R CA 1.586 57.249 56.100 -0.730 0.000 0.959 309 R CB -0.533 29.172 30.300 -0.991 0.000 0.856 309 R HN 0.428 nan 8.270 nan 0.000 0.437 310 N N 0.332 118.942 118.700 -0.150 0.000 2.396 310 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 310 N C 1.420 176.917 175.510 -0.022 0.000 1.028 310 N CA 1.190 54.197 53.050 -0.072 0.000 0.893 310 N CB -0.072 38.383 38.487 -0.053 0.000 0.967 310 N HN 0.272 nan 8.380 nan 0.000 0.440 311 A N -0.218 122.611 122.820 0.016 0.000 1.984 311 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 311 A C 0.820 178.471 177.584 0.112 0.000 1.173 311 A CA -0.025 52.047 52.037 0.058 0.000 0.673 311 A CB -0.499 18.546 19.000 0.076 0.000 0.830 311 A HN 0.357 nan 8.150 nan 0.000 0.453 312 Y N 1.468 121.794 120.300 0.043 0.000 2.465 312 Y HA 0.253 4.803 4.550 -0.000 0.000 0.331 312 Y C 0.122 176.068 175.900 0.076 0.000 1.102 312 Y CA -0.222 57.933 58.100 0.091 0.000 1.358 312 Y CB 0.373 38.952 38.460 0.198 0.000 1.213 312 Y HN 0.305 nan 8.280 nan 0.000 0.525 313 Q N 5.711 125.089 119.800 -0.703 0.000 2.835 313 Q HA 0.429 4.769 4.340 -0.000 0.000 0.235 313 Q C -0.011 175.458 176.000 -0.885 0.000 1.313 313 Q CA 0.063 55.517 55.803 -0.582 0.000 1.053 313 Q CB 0.513 29.087 28.738 -0.274 0.000 1.443 313 Q HN 0.955 nan 8.270 nan 0.000 0.576 314 G N -0.091 108.241 108.800 -0.780 0.000 2.344 314 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.282 314 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.282 314 G C -0.972 173.991 174.900 0.105 0.000 1.281 314 G CA -0.986 43.908 45.100 -0.345 0.000 0.877 314 G HN 0.159 nan 8.290 nan 0.000 0.494 315 T N 0.724 115.489 114.554 0.352 0.000 2.901 315 T HA 0.460 4.809 4.350 -0.000 0.000 0.301 315 T C -0.963 174.023 174.700 0.477 0.000 1.012 315 T CA 0.661 62.999 62.100 0.397 0.000 1.135 315 T CB 0.505 69.601 68.868 0.379 0.000 0.936 315 T HN 0.510 nan 8.240 nan 0.000 0.539 316 F N 4.198 124.226 119.950 0.130 0.000 2.477 316 F HA 0.585 5.111 4.527 -0.000 0.000 0.335 316 F C -0.752 174.984 175.800 -0.107 0.000 1.130 316 F CA -1.159 56.886 58.000 0.075 0.000 0.948 316 F CB 0.743 39.804 39.000 0.101 0.000 1.154 316 F HN 0.400 nan 8.300 nan 0.000 0.439 317 I N 5.797 126.084 120.570 -0.471 0.000 2.378 317 I HA 0.333 4.502 4.170 -0.000 0.000 0.291 317 I C -0.749 175.093 176.117 -0.459 0.000 0.992 317 I CA -0.637 60.359 61.300 -0.506 0.000 1.154 317 I CB 1.379 38.865 38.000 -0.857 0.000 1.315 317 I HN 0.500 nan 8.210 nan 0.000 0.448 318 C N 3.827 122.941 119.300 -0.310 0.000 2.366 318 C HA 0.739 5.199 4.460 -0.000 0.000 0.345 318 C C 0.487 175.307 174.990 -0.285 0.000 1.209 318 C CA -0.169 58.721 59.018 -0.213 0.000 2.050 318 C CB 1.420 29.070 27.740 -0.151 0.000 2.359 318 C HN 0.829 nan 8.230 nan 0.000 0.527 319 S N 0.044 115.719 115.700 -0.041 0.000 2.550 319 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 319 S C -0.773 173.940 174.600 0.189 0.000 1.145 319 S CA 0.495 58.701 58.200 0.010 0.000 0.852 319 S CB 1.600 64.802 63.200 0.003 0.000 1.119 319 S HN 2.061 nan 8.310 nan 0.000 0.465 320 G N 1.157 110.067 108.800 0.184 0.000 3.199 320 G HA2 0.441 4.401 3.960 -0.000 0.000 0.680 320 G HA3 0.441 4.401 3.960 -0.000 0.000 0.680 320 G C 0.834 175.745 174.900 0.019 0.000 1.197 320 G CA 0.304 45.459 45.100 0.091 0.000 1.143 320 G HN 2.080 nan 8.290 nan 0.000 0.492 321 G N 0.065 108.864 108.800 -0.003 0.000 2.160 321 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.251 321 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.251 321 G C 0.416 175.223 174.900 -0.155 0.000 1.008 321 G CA 0.978 46.038 45.100 -0.066 0.000 0.724 321 G HN 1.570 nan 8.290 nan 0.000 0.514 322 Y N 0.962 121.197 120.300 -0.109 0.000 2.301 322 Y HA 0.561 5.111 4.550 -0.000 0.000 0.325 322 Y C 1.356 177.302 175.900 0.076 0.000 1.203 322 Y CA 0.458 58.479 58.100 -0.132 0.000 1.255 322 Y CB 1.480 39.675 38.460 -0.441 0.000 1.232 322 Y HN 0.352 nan 8.280 nan 0.000 0.501 323 T N -1.388 113.363 114.554 0.328 0.000 2.883 323 T HA 0.364 4.714 4.350 -0.000 0.000 0.284 323 T C 1.006 175.939 174.700 0.388 0.000 1.041 323 T CA -1.044 61.268 62.100 0.354 0.000 1.007 323 T CB 1.638 70.607 68.868 0.168 0.000 1.220 323 T HN 0.673 nan 8.240 nan 0.000 0.552 324 R N 0.278 120.898 120.500 0.200 0.000 2.083 324 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 324 R C 2.213 178.602 176.300 0.148 0.000 1.137 324 R CA 2.145 58.318 56.100 0.120 0.000 0.951 324 R CB -0.359 29.958 30.300 0.028 0.000 0.851 324 R HN 0.888 nan 8.270 nan 0.000 0.434 325 E N 0.201 120.474 120.200 0.122 0.000 2.072 325 E HA -0.155 4.194 4.350 -0.000 0.000 0.191 325 E C 2.077 178.754 176.600 0.128 0.000 0.985 325 E CA 1.002 57.463 56.400 0.103 0.000 0.801 325 E CB -0.007 29.734 29.700 0.069 0.000 0.750 325 E HN 0.401 nan 8.360 nan 0.000 0.452 326 L N -0.047 121.268 121.223 0.152 0.000 2.141 326 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 326 L C 2.559 179.619 176.870 0.317 0.000 1.094 326 L CA 1.004 55.945 54.840 0.167 0.000 0.763 326 L CB -0.484 41.606 42.059 0.052 0.000 0.908 326 L HN 0.287 nan 8.230 nan 0.000 0.437 327 G N 0.277 109.295 108.800 0.364 0.000 2.394 327 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 327 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 327 G C 1.610 176.613 174.900 0.172 0.000 1.165 327 G CA 0.354 45.628 45.100 0.290 0.000 0.784 327 G HN 0.214 nan 8.290 nan 0.000 0.535 328 I N 0.526 121.193 120.570 0.162 0.000 2.163 328 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 328 I C 2.692 178.868 176.117 0.098 0.000 1.085 328 I CA 1.676 63.045 61.300 0.114 0.000 1.347 328 I CB -0.210 37.853 38.000 0.104 0.000 1.044 328 I HN 0.312 nan 8.210 nan 0.000 0.408 329 E N 1.149 121.415 120.200 0.109 0.000 2.085 329 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 329 E C 2.226 178.883 176.600 0.095 0.000 0.994 329 E CA 1.386 57.842 56.400 0.092 0.000 0.801 329 E CB -0.024 29.730 29.700 0.090 0.000 0.743 329 E HN 0.500 nan 8.360 nan 0.000 0.453 330 A N 0.390 123.289 122.820 0.131 0.000 1.902 330 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 330 A C 2.372 179.987 177.584 0.052 0.000 1.181 330 A CA 1.499 53.606 52.037 0.117 0.000 0.623 330 A CB -0.534 18.556 19.000 0.150 0.000 0.818 330 A HN 0.234 nan 8.150 nan 0.000 0.443 331 V N -0.430 119.505 119.914 0.035 0.000 2.453 331 V HA -0.130 3.989 4.120 -0.000 0.000 0.247 331 V C 2.964 179.075 176.094 0.029 0.000 1.048 331 V CA 1.629 63.936 62.300 0.012 0.000 1.049 331 V CB -0.974 30.851 31.823 0.003 0.000 0.672 331 V HN 0.597 nan 8.190 nan 0.000 0.457 332 A N -0.736 122.110 122.820 0.044 0.000 1.930 332 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 332 A C 2.052 179.658 177.584 0.035 0.000 1.175 332 A CA 1.102 53.165 52.037 0.043 0.000 0.627 332 A CB -0.269 18.760 19.000 0.049 0.000 0.815 332 A HN 0.503 nan 8.150 nan 0.000 0.443 333 Q N -1.165 118.656 119.800 0.035 0.000 2.403 333 Q HA 0.163 4.502 4.340 -0.000 0.000 0.203 333 Q C 1.090 177.099 176.000 0.015 0.000 0.932 333 Q CA 0.700 56.520 55.803 0.027 0.000 0.945 333 Q CB 0.002 28.759 28.738 0.032 0.000 1.045 333 Q HN 0.960 nan 8.270 nan 0.000 0.511 334 G N 1.579 110.387 108.800 0.013 0.000 2.147 334 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.244 334 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.244 334 G C 0.402 175.287 174.900 -0.024 0.000 1.005 334 G CA 0.483 45.582 45.100 -0.001 0.000 0.713 334 G HN 0.307 nan 8.290 nan 0.000 0.515 335 D N 0.030 120.425 120.400 -0.008 0.000 2.249 335 D HA 0.381 5.021 4.640 -0.000 0.000 0.205 335 D C 1.399 177.688 176.300 -0.019 0.000 0.962 335 D CA 1.601 55.587 54.000 -0.023 0.000 0.860 335 D CB 0.356 41.180 40.800 0.040 0.000 0.955 335 D HN 1.054 nan 8.370 nan 0.000 0.505 336 A N 0.017 122.853 122.820 0.027 0.000 2.594 336 A HA 0.345 4.665 4.320 -0.000 0.000 0.295 336 A C -0.278 177.282 177.584 -0.040 0.000 1.071 336 A CA -0.646 51.449 52.037 0.096 0.000 0.685 336 A CB 1.356 20.413 19.000 0.095 0.000 1.285 336 A HN -0.253 nan 8.150 nan 0.000 0.405 337 D N 0.013 120.344 120.400 -0.115 0.000 2.262 337 D HA 0.191 4.831 4.640 -0.000 0.000 0.212 337 D C 0.192 176.181 176.300 -0.518 0.000 0.964 337 D CA 1.265 55.012 54.000 -0.421 0.000 0.875 337 D CB 0.309 40.684 40.800 -0.707 0.000 0.996 337 D HN 0.439 nan 8.370 nan 0.000 0.497 338 L N 0.380 121.369 121.223 -0.389 0.000 2.393 338 L HA 0.473 4.813 4.340 -0.000 0.000 0.260 338 L C -0.970 175.711 176.870 -0.316 0.000 1.002 338 L CA -0.939 53.696 54.840 -0.341 0.000 0.818 338 L CB 3.258 45.095 42.059 -0.370 0.000 1.369 338 L HN -0.370 nan 8.230 nan 0.000 0.412 339 V N 0.554 120.306 119.914 -0.271 0.000 2.483 339 V HA 0.419 4.538 4.120 -0.000 0.000 0.297 339 V C -0.107 175.814 176.094 -0.288 0.000 1.027 339 V CA -0.598 61.462 62.300 -0.400 0.000 0.855 339 V CB 1.834 33.405 31.823 -0.420 0.000 0.995 339 V HN 0.860 nan 8.190 nan 0.000 0.424 340 S N 4.355 119.841 115.700 -0.357 0.000 2.541 340 S HA 0.765 5.235 4.470 -0.000 0.000 0.283 340 S C -1.107 173.359 174.600 -0.222 0.000 1.196 340 S CA -0.558 57.543 58.200 -0.164 0.000 1.062 340 S CB 0.886 64.006 63.200 -0.134 0.000 1.009 340 S HN 0.490 nan 8.310 nan 0.000 0.502 341 Y N 0.843 121.181 120.300 0.063 0.000 2.393 341 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 341 Y C 1.171 177.144 175.900 0.122 0.000 0.988 341 Y CA -0.532 57.631 58.100 0.105 0.000 1.078 341 Y CB 2.256 40.767 38.460 0.086 0.000 1.203 341 Y HN 0.903 nan 8.280 nan 0.000 0.453 342 G N 1.993 110.875 108.800 0.137 0.000 2.651 342 G HA2 0.023 3.982 3.960 -0.000 0.000 0.226 342 G HA3 0.023 3.982 3.960 -0.000 0.000 0.226 342 G C 1.253 176.108 174.900 -0.075 0.000 1.542 342 G CA -0.190 44.915 45.100 0.008 0.000 0.868 342 G HN 0.592 nan 8.290 nan 0.000 0.588 343 R N 0.017 120.395 120.500 -0.203 0.000 2.096 343 R HA 0.013 4.353 4.340 -0.000 0.000 0.240 343 R C 2.627 178.743 176.300 -0.308 0.000 1.139 343 R CA 1.206 56.996 56.100 -0.517 0.000 0.952 343 R CB -0.591 29.202 30.300 -0.844 0.000 0.854 343 R HN 0.266 nan 8.270 nan 0.000 0.436 344 L N -0.738 120.494 121.223 0.014 0.000 2.201 344 L HA -0.149 4.190 4.340 -0.000 0.000 0.212 344 L C 1.965 178.814 176.870 -0.034 0.000 1.105 344 L CA 0.702 55.604 54.840 0.103 0.000 0.775 344 L CB -0.213 41.904 42.059 0.097 0.000 0.913 344 L HN 0.127 nan 8.230 nan 0.000 0.440 345 F N -0.025 119.856 119.950 -0.115 0.000 2.456 345 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 345 F C 2.149 177.797 175.800 -0.253 0.000 1.104 345 F CA 0.651 58.544 58.000 -0.179 0.000 1.435 345 F CB -0.122 38.796 39.000 -0.138 0.000 1.078 345 F HN -0.064 nan 8.300 nan 0.000 0.546 346 I N -0.716 119.811 120.570 -0.071 0.000 2.163 346 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 346 I C 2.404 178.214 176.117 -0.511 0.000 1.081 346 I CA 1.779 62.963 61.300 -0.193 0.000 1.353 346 I CB -0.587 37.213 38.000 -0.334 0.000 1.054 346 I HN 0.104 nan 8.210 nan 0.000 0.407 347 S N -0.346 114.964 115.700 -0.650 0.000 2.470 347 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 347 S C 0.567 174.848 174.600 -0.532 0.000 1.006 347 S CA 0.032 57.503 58.200 -1.216 0.000 0.934 347 S CB -0.448 62.431 63.200 -0.535 0.000 0.778 347 S HN 0.365 nan 8.310 nan 0.000 0.517 348 N N 2.473 120.985 118.700 -0.314 0.000 2.800 348 N HA 0.415 5.155 4.740 -0.000 0.000 0.240 348 N C -2.536 172.805 175.510 -0.281 0.000 1.096 348 N CA -1.793 51.094 53.050 -0.271 0.000 0.877 348 N CB 1.691 40.023 38.487 -0.258 0.000 1.138 348 N HN 0.063 nan 8.380 nan 0.000 0.509 349 P HA -0.169 nan 4.420 nan 0.000 0.216 349 P C 0.017 177.167 177.300 -0.251 0.000 1.153 349 P CA 1.359 64.226 63.100 -0.388 0.000 0.858 349 P CB 0.118 31.269 31.700 -0.915 0.000 0.789 350 D N -0.996 119.189 120.400 -0.359 0.000 2.706 350 D HA 0.022 4.662 4.640 -0.000 0.000 0.236 350 D C 1.334 177.509 176.300 -0.209 0.000 1.231 350 D CA -0.467 53.458 54.000 -0.124 0.000 0.828 350 D CB -0.820 40.011 40.800 0.052 0.000 1.015 350 D HN -0.011 nan 8.370 nan 0.000 0.484 351 L N 0.310 121.295 121.223 -0.397 0.000 2.081 351 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 351 L C 1.794 178.383 176.870 -0.468 0.000 1.080 351 L CA 1.543 56.037 54.840 -0.576 0.000 0.754 351 L CB -0.357 41.019 42.059 -1.138 0.000 0.893 351 L HN 0.070 nan 8.230 nan 0.000 0.433 352 V N -0.724 118.952 119.914 -0.397 0.000 2.255 352 V HA -0.397 3.723 4.120 -0.000 0.000 0.247 352 V C 3.076 179.146 176.094 -0.041 0.000 1.051 352 V CA 3.080 65.233 62.300 -0.246 0.000 1.018 352 V CB -1.262 30.403 31.823 -0.263 0.000 0.641 352 V HN 0.609 nan 8.190 nan 0.000 0.445 353 M N -0.060 119.508 119.600 -0.053 0.000 2.086 353 M HA -0.199 4.280 4.480 -0.000 0.000 0.261 353 M C 2.418 178.667 176.300 -0.084 0.000 1.067 353 M CA 2.586 57.859 55.300 -0.044 0.000 1.116 353 M CB -1.564 31.034 32.600 -0.003 0.000 1.348 353 M HN 0.378 nan 8.290 nan 0.000 0.407 354 R N 0.068 120.506 120.500 -0.103 0.000 2.083 354 R HA -0.018 4.322 4.340 -0.000 0.000 0.237 354 R C 2.195 178.428 176.300 -0.113 0.000 1.137 354 R CA 1.832 57.865 56.100 -0.111 0.000 0.951 354 R CB -0.774 29.443 30.300 -0.137 0.000 0.851 354 R HN 0.717 nan 8.270 nan 0.000 0.434 355 I N 1.033 121.530 120.570 -0.121 0.000 2.286 355 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 355 I C 2.647 178.749 176.117 -0.025 0.000 1.115 355 I CA 1.240 62.499 61.300 -0.068 0.000 1.392 355 I CB -0.270 37.678 38.000 -0.087 0.000 1.065 355 I HN 0.203 nan 8.210 nan 0.000 0.418 356 K N 1.471 121.797 120.400 -0.123 0.000 2.097 356 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 356 K C 1.803 178.214 176.600 -0.314 0.000 1.049 356 K CA 1.329 57.292 56.287 -0.540 0.000 0.933 356 K CB 0.056 32.063 32.500 -0.823 0.000 0.717 356 K HN 0.335 nan 8.250 nan 0.000 0.442 357 L N 0.153 121.263 121.223 -0.188 0.000 2.640 357 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 357 L C 0.403 177.221 176.870 -0.088 0.000 1.123 357 L CA -0.050 54.712 54.840 -0.129 0.000 0.900 357 L CB -0.408 41.591 42.059 -0.100 0.000 1.146 357 L HN 0.355 nan 8.230 nan 0.000 0.484 358 N N 0.697 119.349 118.700 -0.080 0.000 2.740 358 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 358 N C 0.241 175.721 175.510 -0.049 0.000 1.062 358 N CA 0.095 53.113 53.050 -0.053 0.000 0.704 358 N CB -0.112 38.351 38.487 -0.039 0.000 0.968 358 N HN 0.453 nan 8.380 nan 0.000 0.547 359 A N 0.394 123.179 122.820 -0.058 0.000 2.259 359 A HA 0.599 4.919 4.320 -0.000 0.000 0.278 359 A C -2.006 175.550 177.584 -0.046 0.000 1.107 359 A CA -0.751 51.257 52.037 -0.048 0.000 0.828 359 A CB 0.182 19.152 19.000 -0.049 0.000 1.111 359 A HN 0.244 nan 8.150 nan 0.000 0.498 360 P HA 0.343 nan 4.420 nan 0.000 0.271 360 P C -1.057 176.217 177.300 -0.044 0.000 1.216 360 P CA 0.182 63.263 63.100 -0.032 0.000 0.776 360 P CB 0.381 32.069 31.700 -0.021 0.000 0.881 361 L N 3.001 124.196 121.223 -0.047 0.000 2.325 361 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 361 L C 0.607 177.450 176.870 -0.045 0.000 1.023 361 L CA -0.931 53.873 54.840 -0.060 0.000 0.811 361 L CB 0.978 43.000 42.059 -0.061 0.000 1.249 361 L HN 0.321 nan 8.230 nan 0.000 0.431 362 N N 1.687 120.362 118.700 -0.041 0.000 2.525 362 N HA 0.122 4.862 4.740 -0.000 0.000 0.271 362 N C -0.285 175.207 175.510 -0.030 0.000 1.194 362 N CA -0.375 52.672 53.050 -0.004 0.000 0.964 362 N CB 1.163 39.680 38.487 0.049 0.000 1.126 362 N HN 0.371 nan 8.380 nan 0.000 0.452 363 K N 1.256 121.637 120.400 -0.030 0.000 2.154 363 K HA 0.184 4.504 4.320 -0.000 0.000 0.264 363 K C -1.039 175.556 176.600 -0.009 0.000 1.008 363 K CA -0.207 55.985 56.287 -0.158 0.000 0.937 363 K CB 0.185 32.606 32.500 -0.133 0.000 1.002 363 K HN 0.444 nan 8.250 nan 0.000 0.469 364 Y N 0.337 120.715 120.300 0.129 0.000 2.420 364 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 364 Y C -0.258 175.793 175.900 0.252 0.000 1.094 364 Y CA -1.566 56.673 58.100 0.232 0.000 1.126 364 Y CB 0.717 39.317 38.460 0.233 0.000 1.217 364 Y HN 0.577 nan 8.280 nan 0.000 0.462 365 N N 2.116 121.140 118.700 0.540 0.000 2.546 365 N HA 0.179 4.919 4.740 -0.000 0.000 0.238 365 N C 0.812 176.303 175.510 -0.032 0.000 0.984 365 N CA -0.631 52.554 53.050 0.226 0.000 0.935 365 N CB 0.739 39.337 38.487 0.185 0.000 1.122 365 N HN 0.836 nan 8.380 nan 0.000 0.510 366 R N 3.159 123.386 120.500 -0.455 0.000 2.127 366 R HA -0.097 4.242 4.340 -0.000 0.000 0.238 366 R C 0.936 176.869 176.300 -0.612 0.000 1.134 366 R CA 1.491 56.792 56.100 -1.333 0.000 0.975 366 R CB 0.125 29.905 30.300 -0.866 0.000 0.865 366 R HN 0.506 nan 8.270 nan 0.000 0.447 367 K N -0.858 119.408 120.400 -0.224 0.000 2.218 367 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 367 K C 1.469 178.076 176.600 0.012 0.000 1.046 367 K CA 1.643 57.892 56.287 -0.063 0.000 0.933 367 K CB -0.104 32.386 32.500 -0.016 0.000 0.728 367 K HN 0.115 nan 8.250 nan 0.000 0.454 368 T N -0.162 114.425 114.554 0.055 0.000 3.215 368 T HA 0.122 4.472 4.350 -0.000 0.000 0.271 368 T C 0.732 175.598 174.700 0.276 0.000 1.012 368 T CA -0.398 61.794 62.100 0.153 0.000 0.899 368 T CB -0.131 68.825 68.868 0.147 0.000 1.089 368 T HN -0.052 nan 8.240 nan 0.000 0.552 369 F N 0.926 120.830 119.950 -0.076 0.000 2.146 369 F HA 0.172 4.699 4.527 0.000 0.000 0.298 369 F C 1.014 176.619 175.800 -0.325 0.000 1.096 369 F CA 0.677 58.497 58.000 -0.301 0.000 1.275 369 F CB -0.450 38.158 39.000 -0.654 0.000 1.008 369 F HN 0.369 nan 8.300 nan 0.000 0.480 370 Y N -0.427 120.068 120.300 0.324 0.000 2.636 370 Y HA 0.214 4.764 4.550 -0.000 0.000 0.260 370 Y C 1.073 177.068 175.900 0.158 0.000 1.177 370 Y CA -1.119 57.120 58.100 0.232 0.000 1.209 370 Y CB -1.245 37.415 38.460 0.333 0.000 1.166 370 Y HN -0.173 nan 8.280 nan 0.000 0.531 371 T N -2.575 112.107 114.554 0.214 0.000 2.754 371 T HA 0.151 4.501 4.350 -0.000 0.000 0.286 371 T C 0.825 175.548 174.700 0.039 0.000 0.997 371 T CA -0.490 61.687 62.100 0.129 0.000 0.982 371 T CB 1.081 70.002 68.868 0.090 0.000 1.027 371 T HN 0.001 nan 8.240 nan 0.000 0.529 372 Q N -0.468 119.332 119.800 0.000 0.000 2.319 372 Q HA 0.259 4.599 4.340 -0.000 0.000 0.202 372 Q C -0.196 175.732 176.000 -0.121 0.000 0.896 372 Q CA 0.032 55.780 55.803 -0.092 0.000 0.942 372 Q CB -0.098 28.564 28.738 -0.126 0.000 1.083 372 Q HN 0.772 nan 8.270 nan 0.000 0.510 373 D N 1.325 121.682 120.400 -0.072 0.000 2.401 373 D HA -0.018 4.622 4.640 -0.000 0.000 0.254 373 D C -1.349 174.913 176.300 -0.063 0.000 1.192 373 D CA -1.292 52.679 54.000 -0.048 0.000 0.885 373 D CB 1.057 41.855 40.800 -0.004 0.000 1.147 373 D HN 0.026 nan 8.370 nan 0.000 0.478 374 P HA -0.110 nan 4.420 nan 0.000 0.230 374 P C 0.580 177.990 177.300 0.183 0.000 1.158 374 P CA 0.630 63.750 63.100 0.033 0.000 0.769 374 P CB 0.521 32.235 31.700 0.024 0.000 0.807 375 V N -1.296 118.693 119.914 0.124 0.000 3.054 375 V HA 0.043 4.163 4.120 -0.000 0.000 0.227 375 V C 1.088 177.250 176.094 0.112 0.000 1.252 375 V CA 0.150 62.530 62.300 0.133 0.000 1.279 375 V CB -0.362 31.507 31.823 0.075 0.000 1.118 375 V HN -0.272 nan 8.190 nan 0.000 0.504 376 V N 2.852 122.801 119.914 0.059 0.000 2.475 376 V HA 0.369 4.488 4.120 -0.000 0.000 0.292 376 V C 1.514 177.634 176.094 0.044 0.000 1.003 376 V CA 1.443 63.756 62.300 0.022 0.000 1.120 376 V CB -0.587 31.241 31.823 0.009 0.000 0.937 376 V HN 0.880 nan 8.190 nan 0.000 0.476 377 G N 3.573 112.354 108.800 -0.032 0.000 2.155 377 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 377 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 377 G C 0.261 175.338 174.900 0.294 0.000 0.983 377 G CA 0.863 45.974 45.100 0.017 0.000 0.676 377 G HN 0.847 nan 8.290 nan 0.000 0.528 378 Y N 0.129 120.478 120.300 0.082 0.000 3.011 378 Y HA 0.245 4.794 4.550 -0.000 0.000 0.231 378 Y C 2.512 178.557 175.900 0.242 0.000 0.983 378 Y CA 2.104 60.276 58.100 0.121 0.000 1.429 378 Y CB 0.162 38.611 38.460 -0.017 0.000 1.491 378 Y HN 0.433 nan 8.280 nan 0.000 0.444 379 T N -2.299 112.355 114.554 0.167 0.000 3.044 379 T HA 0.146 4.496 4.350 -0.000 0.000 0.260 379 T C 0.460 175.238 174.700 0.130 0.000 1.019 379 T CA 0.481 62.646 62.100 0.109 0.000 0.921 379 T CB -0.155 68.773 68.868 0.100 0.000 1.053 379 T HN 0.352 nan 8.240 nan 0.000 0.533 380 D N -0.484 119.961 120.400 0.076 0.000 2.350 380 D HA 0.022 4.662 4.640 -0.000 0.000 0.213 380 D C -0.091 176.210 176.300 0.001 0.000 1.031 380 D CA -0.387 53.625 54.000 0.020 0.000 0.861 380 D CB -0.664 40.106 40.800 -0.051 0.000 0.926 380 D HN 0.406 nan 8.370 nan 0.000 0.520 381 Y N 1.332 121.661 120.300 0.049 0.000 2.620 381 Y HA 0.239 4.788 4.550 -0.000 0.000 0.330 381 Y C -1.793 174.090 175.900 -0.028 0.000 1.186 381 Y CA -1.918 56.187 58.100 0.008 0.000 1.467 381 Y CB 0.187 38.636 38.460 -0.020 0.000 1.262 381 Y HN -0.068 nan 8.280 nan 0.000 0.550 382 P HA 0.051 nan 4.420 nan 0.000 0.271 382 P C -0.958 176.375 177.300 0.055 0.000 1.216 382 P CA -0.066 63.119 63.100 0.143 0.000 0.776 382 P CB 0.426 32.199 31.700 0.121 0.000 0.881 383 F N 1.674 121.655 119.950 0.051 0.000 2.379 383 F HA 0.684 5.210 4.527 -0.000 0.000 0.332 383 F C 1.141 176.951 175.800 0.017 0.000 1.096 383 F CA 0.396 58.413 58.000 0.028 0.000 1.105 383 F CB 0.508 39.521 39.000 0.022 0.000 1.189 383 F HN 0.169 nan 8.300 nan 0.000 0.515 384 L N 0.000 121.316 121.223 0.155 0.000 2.949 384 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 384 L CA 0.000 54.892 54.840 0.087 0.000 0.813 384 L CB 0.000 42.091 42.059 0.053 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502