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 3fy1_1_B DATA FIRST_RESID 22 DATA SEQUENCE YQLTcYFTNW AQYRPGLGRF MPDDINPcLc THLIYAFAGM QNNEITTIEW DATA SEQUENCE NDVTLYQAFN GLKNKNSQLK TLLAIGGWNF GTAPFTAMVS TPENRQTFIT DATA SEQUENCE SVIKFLRQYE FDGLDFDWEY PGSRGSPPQD KHLFTVLVQE MREAFEQEAK DATA SEQUENCE QINKPRLMVT AAVAAGISNI QSGYEIPQLS QYLDYIHVMT YDLHGSWEGY DATA SEQUENCE TGENSPLYKY PTDTGSNAYL NVDYVMNYWK DNGAPAEKLI VGFPTYGHNF DATA SEQUENCE ILSNPSNTGI GAPTSGAGPA GPYAKESGIW AYYEIcTFLK NGATQGWDAP DATA SEQUENCE QEVPYAYQGN VWVGYDNVKS FDIKAQWLKH NKFGGAMVWA IDLDDFTGTF DATA SEQUENCE cNQGKFPLIS TLKKALGLQS ASc 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.914 175.900 0.023 0.000 1.272 22 Y CA 0.000 58.122 58.100 0.037 0.000 1.940 22 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 23 Q N 1.927 121.819 119.800 0.153 0.000 2.222 23 Q HA 0.566 4.906 4.340 -0.001 0.000 0.252 23 Q C -1.359 174.665 176.000 0.040 0.000 0.926 23 Q CA -0.938 54.889 55.803 0.041 0.000 0.899 23 Q CB 2.608 31.215 28.738 -0.219 0.000 1.250 23 Q HN 0.576 nan 8.270 nan 0.000 0.441 24 L N 1.376 122.621 121.223 0.036 0.000 2.377 24 L HA 0.399 4.738 4.340 -0.001 0.000 0.270 24 L C -1.062 175.810 176.870 0.004 0.000 0.991 24 L CA 0.066 54.903 54.840 -0.004 0.000 0.851 24 L CB 1.729 43.776 42.059 -0.021 0.000 1.218 24 L HN 0.440 nan 8.230 nan 0.000 0.420 25 T N 4.147 118.686 114.554 -0.026 0.000 2.771 25 T HA 0.523 4.873 4.350 -0.001 0.000 0.281 25 T C -0.749 173.921 174.700 -0.049 0.000 0.982 25 T CA -0.210 61.851 62.100 -0.064 0.000 0.978 25 T CB 0.544 69.301 68.868 -0.184 0.000 0.930 25 T HN 0.642 nan 8.240 nan 0.000 0.447 26 c N 3.761 122.318 118.600 -0.071 0.000 2.369 26 c HA 0.515 5.085 4.570 -0.001 0.000 0.322 26 c C -0.502 173.558 174.090 -0.049 0.000 1.258 26 c CA -1.340 54.985 56.329 -0.006 0.000 1.487 26 c CB -0.485 42.018 42.510 -0.012 0.000 2.165 26 c HN 0.854 nan 8.230 nan 0.000 0.483 27 Y N 1.846 122.138 120.300 -0.014 0.000 2.313 27 Y HA 0.468 5.017 4.550 -0.001 0.000 0.332 27 Y C 0.082 175.809 175.900 -0.287 0.000 1.071 27 Y CA -0.174 57.854 58.100 -0.120 0.000 1.169 27 Y CB 0.637 38.989 38.460 -0.180 0.000 1.192 27 Y HN 0.701 nan 8.280 nan 0.000 0.487 28 F N 3.653 123.455 119.950 -0.247 0.000 2.450 28 F HA 0.561 5.087 4.527 -0.001 0.000 0.332 28 F C -0.139 175.191 175.800 -0.783 0.000 1.093 28 F CA -0.740 57.004 58.000 -0.427 0.000 1.003 28 F CB 1.174 40.091 39.000 -0.139 0.000 1.151 28 F HN 0.448 nan 8.300 nan 0.000 0.474 29 T N 2.214 115.613 114.554 -1.924 0.000 2.797 29 T HA 0.233 4.583 4.350 -0.001 0.000 0.279 29 T C 0.356 173.800 174.700 -2.092 0.000 0.991 29 T CA -0.824 60.030 62.100 -2.077 0.000 0.979 29 T CB 1.088 68.452 68.868 -2.508 0.000 0.943 29 T HN 0.689 nan 8.240 nan 0.000 0.444 30 N N 1.517 119.436 118.700 -1.302 0.000 2.521 30 N HA 0.004 4.744 4.740 -0.001 0.000 0.188 30 N C 0.778 176.169 175.510 -0.199 0.000 1.146 30 N CA -0.244 52.435 53.050 -0.618 0.000 0.893 30 N CB -0.500 37.907 38.487 -0.134 0.000 0.975 30 N HN 0.975 nan 8.380 nan 0.000 0.451 31 W N -2.127 119.051 121.300 -0.203 0.000 3.177 31 W HA 0.653 5.312 4.660 -0.001 0.000 0.309 31 W C 1.416 177.909 176.519 -0.043 0.000 1.224 31 W CA -0.212 57.144 57.345 0.018 0.000 1.718 31 W CB -0.169 29.395 29.460 0.174 0.000 1.078 31 W HN 0.060 nan 8.180 nan 0.000 0.618 32 A N 2.075 124.599 122.820 -0.493 0.000 2.070 32 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 32 A C 2.162 179.693 177.584 -0.088 0.000 1.159 32 A CA 1.828 53.698 52.037 -0.278 0.000 0.656 32 A CB -0.795 17.948 19.000 -0.428 0.000 0.800 32 A HN 0.649 nan 8.150 nan 0.000 0.453 33 Q N -1.858 117.812 119.800 -0.217 0.000 2.297 33 Q HA -0.193 4.147 4.340 -0.001 0.000 0.208 33 Q C 1.016 176.907 176.000 -0.182 0.000 0.981 33 Q CA 1.753 57.413 55.803 -0.238 0.000 0.876 33 Q CB -0.574 27.924 28.738 -0.399 0.000 0.921 33 Q HN 0.704 nan 8.270 nan 0.000 0.446 34 Y N 0.691 121.100 120.300 0.183 0.000 2.462 34 Y HA 0.292 4.842 4.550 -0.001 0.000 0.261 34 Y C 0.387 176.400 175.900 0.188 0.000 1.146 34 Y CA -0.586 57.630 58.100 0.193 0.000 1.283 34 Y CB 0.299 38.885 38.460 0.209 0.000 1.090 34 Y HN -0.034 nan 8.280 nan 0.000 0.526 35 R N 2.357 123.042 120.500 0.307 0.000 2.543 35 R HA 0.147 4.487 4.340 -0.001 0.000 0.277 35 R C -2.401 174.075 176.300 0.294 0.000 1.074 35 R CA -1.673 54.612 56.100 0.309 0.000 1.076 35 R CB -0.230 30.273 30.300 0.338 0.000 0.993 35 R HN -0.023 nan 8.270 nan 0.000 0.459 36 P HA 0.005 nan 4.420 nan 0.000 0.275 36 P C 0.603 178.101 177.300 0.329 0.000 1.228 36 P CA 0.270 63.512 63.100 0.236 0.000 0.786 36 P CB 0.956 32.732 31.700 0.127 0.000 0.927 37 G N 2.523 111.470 108.800 0.245 0.000 2.685 37 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.329 37 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.329 37 G C 1.068 176.117 174.900 0.248 0.000 1.271 37 G CA 0.696 45.940 45.100 0.240 0.000 1.003 37 G HN 0.500 nan 8.290 nan 0.000 0.549 38 L N 2.178 123.552 121.223 0.252 0.000 2.353 38 L HA 0.094 4.433 4.340 -0.001 0.000 0.220 38 L C 3.047 179.890 176.870 -0.046 0.000 1.133 38 L CA 1.287 56.154 54.840 0.047 0.000 0.798 38 L CB -0.556 41.488 42.059 -0.025 0.000 0.922 38 L HN 0.645 nan 8.230 nan 0.000 0.445 39 G N -0.607 108.275 108.800 0.137 0.000 2.511 39 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.217 39 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.217 39 G C 0.941 176.060 174.900 0.365 0.000 1.133 39 G CA -0.387 44.850 45.100 0.228 0.000 0.792 39 G HN 0.221 nan 8.290 nan 0.000 0.539 40 R N -0.342 120.348 120.500 0.316 0.000 2.538 40 R HA 0.273 4.613 4.340 -0.001 0.000 0.282 40 R C -1.534 174.883 176.300 0.197 0.000 1.009 40 R CA -0.149 56.087 56.100 0.226 0.000 1.063 40 R CB -0.068 30.332 30.300 0.167 0.000 0.945 40 R HN 0.074 nan 8.270 nan 0.000 0.414 41 F N 6.067 125.953 119.950 -0.107 0.000 2.562 41 F HA 0.406 4.932 4.527 -0.001 0.000 0.319 41 F C -1.164 174.590 175.800 -0.077 0.000 1.154 41 F CA -0.961 56.871 58.000 -0.280 0.000 0.931 41 F CB 1.520 40.166 39.000 -0.590 0.000 1.198 41 F HN 0.354 nan 8.300 nan 0.000 0.444 42 M N 6.462 125.821 119.600 -0.402 0.000 2.724 42 M HA 0.423 4.903 4.480 -0.001 0.000 0.310 42 M C -1.978 174.087 176.300 -0.391 0.000 1.217 42 M CA -2.614 52.580 55.300 -0.177 0.000 0.894 42 M CB 1.056 33.546 32.600 -0.182 0.000 1.719 42 M HN 0.219 nan 8.290 nan 0.000 0.479 43 P HA -0.161 nan 4.420 nan 0.000 0.217 43 P C 0.529 177.631 177.300 -0.330 0.000 1.148 43 P CA 1.467 64.275 63.100 -0.486 0.000 0.828 43 P CB 0.229 31.748 31.700 -0.302 0.000 0.783 44 D N -1.126 119.104 120.400 -0.284 0.000 2.363 44 D HA -0.074 4.566 4.640 -0.001 0.000 0.220 44 D C 0.879 177.032 176.300 -0.246 0.000 0.994 44 D CA 0.730 54.597 54.000 -0.221 0.000 0.890 44 D CB -0.215 40.491 40.800 -0.158 0.000 0.906 44 D HN 0.242 nan 8.370 nan 0.000 0.530 45 D N 0.359 120.493 120.400 -0.443 0.000 2.347 45 D HA 0.031 4.670 4.640 -0.001 0.000 0.213 45 D C 0.959 177.171 176.300 -0.146 0.000 0.985 45 D CA 0.106 53.813 54.000 -0.488 0.000 0.879 45 D CB 0.905 40.994 40.800 -1.185 0.000 0.919 45 D HN 0.289 nan 8.370 nan 0.000 0.526 46 I N 2.008 122.510 120.570 -0.114 0.000 2.471 46 I HA -0.038 4.131 4.170 -0.001 0.000 0.286 46 I C 0.827 176.907 176.117 -0.061 0.000 1.079 46 I CA -0.440 60.889 61.300 0.050 0.000 1.398 46 I CB 0.365 38.341 38.000 -0.041 0.000 1.403 46 I HN -0.240 nan 8.210 nan 0.000 0.530 47 N N 10.079 128.699 118.700 -0.134 0.000 2.431 47 N HA 0.091 4.831 4.740 -0.001 0.000 0.265 47 N C -1.508 173.893 175.510 -0.181 0.000 1.184 47 N CA -1.847 51.124 53.050 -0.131 0.000 0.943 47 N CB 1.048 39.448 38.487 -0.145 0.000 1.080 47 N HN 0.333 nan 8.380 nan 0.000 0.477 48 P HA 0.001 nan 4.420 nan 0.000 0.230 48 P C 0.527 177.741 177.300 -0.143 0.000 1.158 48 P CA 0.598 63.599 63.100 -0.164 0.000 0.769 48 P CB 0.139 31.751 31.700 -0.146 0.000 0.807 49 c N -1.588 116.941 118.600 -0.118 0.000 2.696 49 c HA 0.192 4.762 4.570 -0.001 0.000 0.264 49 c C 2.497 176.530 174.090 -0.097 0.000 1.288 49 c CA -0.252 56.021 56.329 -0.092 0.000 1.717 49 c CB -1.772 40.702 42.510 -0.061 0.000 1.893 49 c HN 0.151 nan 8.230 nan 0.000 0.577 50 L N 0.874 122.012 121.223 -0.141 0.000 2.049 50 L HA 0.108 4.447 4.340 -0.001 0.000 0.203 50 L C 1.107 177.910 176.870 -0.112 0.000 1.074 50 L CA 1.902 56.653 54.840 -0.148 0.000 0.749 50 L CB -0.332 41.556 42.059 -0.285 0.000 0.907 50 L HN 0.353 nan 8.230 nan 0.000 0.439 51 c N -1.837 116.690 118.600 -0.122 0.000 2.486 51 c HA 0.490 5.059 4.570 -0.001 0.000 0.348 51 c C 1.911 175.959 174.090 -0.070 0.000 1.203 51 c CA -0.044 56.237 56.329 -0.080 0.000 1.911 51 c CB 1.297 43.759 42.510 -0.080 0.000 2.340 51 c HN 0.571 nan 8.230 nan 0.000 0.511 52 T N -2.084 112.462 114.554 -0.013 0.000 3.035 52 T HA 0.069 4.418 4.350 -0.001 0.000 0.259 52 T C 0.202 174.807 174.700 -0.158 0.000 1.078 52 T CA 1.058 63.140 62.100 -0.029 0.000 1.132 52 T CB -0.222 68.709 68.868 0.104 0.000 0.900 52 T HN 0.796 nan 8.240 nan 0.000 0.480 53 H N -0.304 118.714 119.070 -0.088 0.000 2.717 53 H HA 0.712 5.267 4.556 -0.001 0.000 0.366 53 H C -1.163 174.107 175.328 -0.096 0.000 1.132 53 H CA -0.870 55.130 56.048 -0.079 0.000 1.180 53 H CB 1.645 31.363 29.762 -0.074 0.000 1.678 53 H HN 0.118 nan 8.280 nan 0.000 0.537 54 L N 3.910 125.151 121.223 0.031 0.000 2.362 54 L HA 0.553 4.892 4.340 -0.001 0.000 0.275 54 L C -0.647 176.401 176.870 0.297 0.000 0.998 54 L CA -0.532 54.351 54.840 0.071 0.000 0.820 54 L CB 1.654 43.609 42.059 -0.173 0.000 1.270 54 L HN 0.449 nan 8.230 nan 0.000 0.415 55 I N 2.374 123.056 120.570 0.186 0.000 2.433 55 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 55 I C -1.093 175.134 176.117 0.183 0.000 1.001 55 I CA -0.730 60.635 61.300 0.108 0.000 1.119 55 I CB 2.117 39.862 38.000 -0.425 0.000 1.289 55 I HN 0.498 nan 8.210 nan 0.000 0.438 56 Y N 5.511 125.790 120.300 -0.036 0.000 2.367 56 Y HA 0.617 5.166 4.550 -0.001 0.000 0.342 56 Y C 0.026 175.855 175.900 -0.119 0.000 0.979 56 Y CA -0.544 57.407 58.100 -0.247 0.000 1.161 56 Y CB 1.091 39.282 38.460 -0.447 0.000 1.155 56 Y HN 0.646 nan 8.280 nan 0.000 0.503 57 A N 7.315 129.942 122.820 -0.322 0.000 2.271 57 A HA 0.717 5.036 4.320 -0.001 0.000 0.317 57 A C -1.635 175.761 177.584 -0.314 0.000 1.245 57 A CA -0.351 51.329 52.037 -0.595 0.000 0.857 57 A CB 0.129 18.437 19.000 -1.153 0.000 1.175 57 A HN 0.761 nan 8.150 nan 0.000 0.512 58 F N 0.828 121.015 119.950 0.395 0.000 2.613 58 F HA 0.668 5.194 4.527 -0.001 0.000 0.314 58 F C 0.636 176.631 175.800 0.324 0.000 1.075 58 F CA -0.567 57.654 58.000 0.367 0.000 0.945 58 F CB 2.238 41.426 39.000 0.313 0.000 1.310 58 F HN 0.731 nan 8.300 nan 0.000 0.467 59 A N 0.659 123.725 122.820 0.411 0.000 2.271 59 A HA 0.823 5.142 4.320 -0.001 0.000 0.288 59 A C 0.121 177.737 177.584 0.054 0.000 1.094 59 A CA 0.210 52.364 52.037 0.195 0.000 0.828 59 A CB 0.449 19.452 19.000 0.005 0.000 1.091 59 A HN 0.928 nan 8.150 nan 0.000 0.493 60 G N -0.940 107.871 108.800 0.018 0.000 3.107 60 G HA2 0.609 4.569 3.960 -0.001 0.000 0.232 60 G HA3 0.609 4.569 3.960 -0.001 0.000 0.232 60 G C -0.799 174.089 174.900 -0.020 0.000 1.339 60 G CA -0.605 44.490 45.100 -0.009 0.000 1.033 60 G HN 0.775 nan 8.290 nan 0.000 0.567 61 M N -0.135 119.543 119.600 0.130 0.000 2.378 61 M HA 0.527 5.006 4.480 -0.001 0.000 0.289 61 M C -1.994 174.350 176.300 0.073 0.000 1.136 61 M CA -0.697 54.656 55.300 0.088 0.000 0.917 61 M CB 2.506 35.135 32.600 0.048 0.000 1.669 61 M HN 0.546 nan 8.290 nan 0.000 0.461 62 Q N 3.370 123.204 119.800 0.057 0.000 2.271 62 Q HA 0.406 4.745 4.340 -0.001 0.000 0.268 62 Q C -1.001 175.025 176.000 0.044 0.000 1.021 62 Q CA -0.085 55.742 55.803 0.041 0.000 0.802 62 Q CB 1.238 30.009 28.738 0.056 0.000 1.282 62 Q HN 0.779 nan 8.270 nan 0.000 0.431 63 N N 4.585 123.297 118.700 0.020 0.000 2.714 63 N HA -0.247 4.492 4.740 -0.001 0.000 0.252 63 N C -0.859 174.681 175.510 0.049 0.000 1.014 63 N CA 1.246 54.311 53.050 0.025 0.000 0.735 63 N CB -0.980 37.527 38.487 0.033 0.000 0.924 63 N HN 0.929 nan 8.380 nan 0.000 0.540 64 N N -1.844 116.884 118.700 0.046 0.000 2.800 64 N HA -0.193 4.547 4.740 -0.001 0.000 0.250 64 N C -0.702 174.956 175.510 0.247 0.000 1.078 64 N CA 1.391 54.501 53.050 0.099 0.000 0.804 64 N CB -0.778 37.759 38.487 0.082 0.000 1.135 64 N HN 0.694 nan 8.380 nan 0.000 0.565 65 E N 0.336 120.650 120.200 0.190 0.000 2.238 65 E HA 0.458 4.807 4.350 -0.001 0.000 0.267 65 E C 0.093 176.759 176.600 0.110 0.000 0.887 65 E CA -0.814 55.684 56.400 0.163 0.000 0.769 65 E CB 2.329 32.086 29.700 0.095 0.000 1.187 65 E HN 0.164 nan 8.360 nan 0.000 0.416 66 I N 1.709 122.254 120.570 -0.042 0.000 2.692 66 I HA 0.066 4.235 4.170 -0.001 0.000 0.284 66 I C -0.167 175.717 176.117 -0.389 0.000 1.159 66 I CA 1.030 62.186 61.300 -0.241 0.000 1.423 66 I CB 0.677 38.361 38.000 -0.526 0.000 1.380 66 I HN 0.433 nan 8.210 nan 0.000 0.580 67 T N 4.225 118.596 114.554 -0.305 0.000 2.843 67 T HA 0.386 4.736 4.350 -0.001 0.000 0.302 67 T C -0.443 174.296 174.700 0.065 0.000 1.232 67 T CA -0.250 61.807 62.100 -0.071 0.000 1.009 67 T CB 1.192 70.108 68.868 0.081 0.000 1.254 67 T HN 0.776 nan 8.240 nan 0.000 0.504 68 T N 0.621 115.344 114.554 0.282 0.000 2.813 68 T HA 0.438 4.787 4.350 -0.001 0.000 0.297 68 T C 1.458 176.277 174.700 0.199 0.000 1.036 68 T CA 0.079 62.336 62.100 0.261 0.000 1.044 68 T CB 0.259 69.223 68.868 0.159 0.000 0.993 68 T HN 0.693 nan 8.240 nan 0.000 0.535 69 I N -3.452 117.247 120.570 0.215 0.000 4.624 69 I HA 0.463 4.632 4.170 -0.001 0.000 0.327 69 I C 0.005 176.262 176.117 0.233 0.000 1.295 69 I CA -0.571 60.862 61.300 0.222 0.000 1.267 69 I CB 0.462 38.618 38.000 0.259 0.000 1.249 69 I HN 0.358 nan 8.210 nan 0.000 0.440 70 E N 2.262 122.591 120.200 0.214 0.000 2.191 70 E HA 0.099 4.448 4.350 -0.001 0.000 0.274 70 E C 0.242 176.914 176.600 0.121 0.000 0.948 70 E CA -0.630 55.908 56.400 0.230 0.000 0.802 70 E CB 1.199 31.023 29.700 0.206 0.000 1.137 70 E HN 0.376 nan 8.360 nan 0.000 0.397 71 W N 4.240 125.617 121.300 0.128 0.000 2.308 71 W HA -0.222 4.438 4.660 -0.001 0.000 0.301 71 W C 0.606 177.150 176.519 0.041 0.000 1.220 71 W CA 1.517 58.912 57.345 0.083 0.000 1.240 71 W CB -0.761 28.756 29.460 0.096 0.000 1.142 71 W HN 0.400 nan 8.180 nan 0.000 0.521 72 N N 0.538 118.601 118.700 -1.062 0.000 2.251 72 N HA -0.052 4.687 4.740 -0.001 0.000 0.217 72 N C 0.606 175.752 175.510 -0.606 0.000 1.124 72 N CA 0.361 52.777 53.050 -1.057 0.000 0.843 72 N CB -0.772 36.622 38.487 -1.821 0.000 1.024 72 N HN -0.069 nan 8.380 nan 0.000 0.501 73 D N 0.925 121.036 120.400 -0.482 0.000 2.133 73 D HA -0.117 4.523 4.640 -0.001 0.000 0.195 73 D C 1.786 177.451 176.300 -1.059 0.000 0.997 73 D CA 0.887 54.506 54.000 -0.635 0.000 0.840 73 D CB 0.117 40.565 40.800 -0.588 0.000 0.947 73 D HN 0.092 nan 8.370 nan 0.000 0.452 74 V N 0.824 120.254 119.914 -0.806 0.000 2.287 74 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 74 V C 2.501 178.370 176.094 -0.374 0.000 1.053 74 V CA 2.058 63.954 62.300 -0.672 0.000 1.027 74 V CB -0.816 30.800 31.823 -0.345 0.000 0.646 74 V HN 0.241 nan 8.190 nan 0.000 0.447 75 T N 0.433 114.808 114.554 -0.298 0.000 2.746 75 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 75 T C 1.870 176.477 174.700 -0.155 0.000 1.039 75 T CA 1.470 63.457 62.100 -0.189 0.000 1.142 75 T CB -0.285 68.468 68.868 -0.191 0.000 0.866 75 T HN 0.311 nan 8.240 nan 0.000 0.444 76 L N -0.398 120.708 121.223 -0.194 0.000 2.093 76 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 76 L C 2.536 179.468 176.870 0.103 0.000 1.085 76 L CA 1.241 56.067 54.840 -0.024 0.000 0.755 76 L CB -0.698 41.423 42.059 0.104 0.000 0.904 76 L HN 0.230 nan 8.230 nan 0.000 0.435 77 Y N 0.400 120.605 120.300 -0.158 0.000 2.128 77 Y HA -0.322 4.228 4.550 -0.001 0.000 0.284 77 Y C 2.805 178.602 175.900 -0.173 0.000 1.154 77 Y CA 1.209 59.158 58.100 -0.251 0.000 1.149 77 Y CB -1.048 37.181 38.460 -0.385 0.000 0.976 77 Y HN 0.295 nan 8.280 nan 0.000 0.505 78 Q N -0.138 119.679 119.800 0.028 0.000 2.061 78 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 78 Q C 2.377 178.355 176.000 -0.037 0.000 0.984 78 Q CA 1.847 57.637 55.803 -0.021 0.000 0.846 78 Q CB -0.208 28.514 28.738 -0.027 0.000 0.902 78 Q HN 0.439 nan 8.270 nan 0.000 0.421 79 A N 0.085 122.891 122.820 -0.023 0.000 1.898 79 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 79 A C 1.852 179.410 177.584 -0.044 0.000 1.181 79 A CA 1.118 53.126 52.037 -0.048 0.000 0.620 79 A CB -0.931 18.031 19.000 -0.064 0.000 0.819 79 A HN 0.578 nan 8.150 nan 0.000 0.442 80 F N 1.252 121.112 119.950 -0.150 0.000 2.051 80 F HA -0.213 4.314 4.527 -0.001 0.000 0.296 80 F C 2.118 177.816 175.800 -0.171 0.000 1.122 80 F CA 2.110 60.016 58.000 -0.156 0.000 1.201 80 F CB -0.078 38.925 39.000 0.005 0.000 0.978 80 F HN 0.207 nan 8.300 nan 0.000 0.472 81 N N 0.411 119.053 118.700 -0.096 0.000 2.396 81 N HA -0.069 4.670 4.740 -0.001 0.000 0.180 81 N C 1.958 177.341 175.510 -0.213 0.000 1.028 81 N CA 1.054 53.957 53.050 -0.245 0.000 0.893 81 N CB -0.925 37.357 38.487 -0.341 0.000 0.967 81 N HN 0.451 nan 8.380 nan 0.000 0.440 82 G N 1.005 109.707 108.800 -0.163 0.000 2.498 82 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.219 82 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.219 82 G C 1.574 176.376 174.900 -0.163 0.000 1.119 82 G CA 0.152 45.167 45.100 -0.141 0.000 0.766 82 G HN 0.252 nan 8.290 nan 0.000 0.552 83 L N -0.498 120.592 121.223 -0.220 0.000 2.265 83 L HA -0.033 4.307 4.340 -0.001 0.000 0.215 83 L C 2.722 179.469 176.870 -0.205 0.000 1.117 83 L CA 0.948 55.648 54.840 -0.232 0.000 0.782 83 L CB -0.149 41.712 42.059 -0.330 0.000 0.914 83 L HN 0.153 nan 8.230 nan 0.000 0.441 84 K N -0.210 120.067 120.400 -0.205 0.000 2.362 84 K HA -0.078 4.242 4.320 -0.001 0.000 0.200 84 K C 1.585 178.107 176.600 -0.129 0.000 1.046 84 K CA 0.568 56.755 56.287 -0.168 0.000 0.952 84 K CB -0.054 32.347 32.500 -0.165 0.000 0.753 84 K HN 0.286 nan 8.250 nan 0.000 0.466 85 N N 0.776 119.403 118.700 -0.120 0.000 2.459 85 N HA -0.084 4.656 4.740 -0.001 0.000 0.181 85 N C 0.842 176.299 175.510 -0.087 0.000 1.046 85 N CA 0.957 53.950 53.050 -0.095 0.000 0.904 85 N CB 0.257 38.691 38.487 -0.087 0.000 0.964 85 N HN 0.259 nan 8.380 nan 0.000 0.444 86 K N -0.484 119.856 120.400 -0.100 0.000 2.348 86 K HA 0.108 4.427 4.320 -0.001 0.000 0.194 86 K C 0.098 176.645 176.600 -0.088 0.000 1.052 86 K CA 0.034 56.268 56.287 -0.088 0.000 1.004 86 K CB 0.506 32.951 32.500 -0.092 0.000 0.873 86 K HN -0.058 nan 8.250 nan 0.000 0.523 87 N N 0.626 119.264 118.700 -0.104 0.000 2.581 87 N HA 0.021 4.760 4.740 -0.001 0.000 0.279 87 N C 0.103 175.550 175.510 -0.104 0.000 1.124 87 N CA -0.162 52.828 53.050 -0.101 0.000 0.833 87 N CB 1.568 39.986 38.487 -0.115 0.000 1.338 87 N HN -0.041 nan 8.380 nan 0.000 0.533 88 S N 2.209 117.858 115.700 -0.085 0.000 2.507 88 S HA -0.078 4.392 4.470 -0.001 0.000 0.235 88 S C 1.152 175.702 174.600 -0.084 0.000 0.988 88 S CA 0.661 58.813 58.200 -0.080 0.000 0.944 88 S CB 0.135 63.298 63.200 -0.062 0.000 0.762 88 S HN 0.436 nan 8.310 nan 0.000 0.526 89 Q N 0.467 120.213 119.800 -0.090 0.000 2.331 89 Q HA 0.399 4.738 4.340 -0.001 0.000 0.203 89 Q C 0.383 176.295 176.000 -0.147 0.000 0.944 89 Q CA 0.037 55.782 55.803 -0.097 0.000 0.892 89 Q CB -0.596 28.093 28.738 -0.081 0.000 0.983 89 Q HN 0.552 nan 8.270 nan 0.000 0.482 90 L N 1.679 122.805 121.223 -0.161 0.000 2.453 90 L HA 0.075 4.414 4.340 -0.001 0.000 0.272 90 L C -0.399 176.336 176.870 -0.225 0.000 1.182 90 L CA 0.567 55.279 54.840 -0.212 0.000 0.858 90 L CB 0.399 42.335 42.059 -0.204 0.000 1.120 90 L HN -0.165 nan 8.230 nan 0.000 0.474 91 K N 2.884 123.099 120.400 -0.308 0.000 2.259 91 K HA 0.602 4.922 4.320 -0.001 0.000 0.249 91 K C -0.549 175.999 176.600 -0.085 0.000 0.942 91 K CA -0.537 55.627 56.287 -0.206 0.000 0.816 91 K CB 1.876 34.221 32.500 -0.259 0.000 1.155 91 K HN 0.740 nan 8.250 nan 0.000 0.428 92 T N -0.555 114.029 114.554 0.049 0.000 2.887 92 T HA 0.769 5.118 4.350 -0.001 0.000 0.288 92 T C -0.331 174.603 174.700 0.389 0.000 1.021 92 T CA -0.831 61.407 62.100 0.230 0.000 1.000 92 T CB 1.062 70.074 68.868 0.240 0.000 1.034 92 T HN 0.232 nan 8.240 nan 0.000 0.467 93 L N 1.504 122.989 121.223 0.436 0.000 2.350 93 L HA 0.737 5.076 4.340 -0.001 0.000 0.260 93 L C -1.111 175.815 176.870 0.093 0.000 1.015 93 L CA -1.074 53.934 54.840 0.280 0.000 0.821 93 L CB 2.045 44.235 42.059 0.218 0.000 1.370 93 L HN 0.686 nan 8.230 nan 0.000 0.416 94 L N 1.642 122.689 121.223 -0.293 0.000 2.305 94 L HA 0.871 5.210 4.340 -0.001 0.000 0.284 94 L C -0.321 176.508 176.870 -0.067 0.000 1.013 94 L CA -0.354 54.188 54.840 -0.495 0.000 0.819 94 L CB 1.221 42.601 42.059 -1.131 0.000 1.227 94 L HN 0.679 nan 8.230 nan 0.000 0.417 95 A N 6.168 129.081 122.820 0.155 0.000 2.301 95 A HA 0.575 4.894 4.320 -0.001 0.000 0.298 95 A C -0.499 177.339 177.584 0.424 0.000 1.185 95 A CA -0.425 51.841 52.037 0.382 0.000 0.830 95 A CB 0.311 19.686 19.000 0.626 0.000 1.112 95 A HN 0.820 nan 8.150 nan 0.000 0.508 96 I N 2.456 123.222 120.570 0.327 0.000 2.441 96 I HA 0.629 4.798 4.170 -0.001 0.000 0.295 96 I C 0.727 176.900 176.117 0.093 0.000 0.994 96 I CA 1.103 62.509 61.300 0.177 0.000 1.144 96 I CB 1.372 39.447 38.000 0.125 0.000 1.314 96 I HN 1.178 nan 8.210 nan 0.000 0.445 97 G N 4.480 113.012 108.800 -0.447 0.000 2.964 97 G HA2 0.280 4.239 3.960 -0.001 0.000 0.229 97 G HA3 0.280 4.239 3.960 -0.001 0.000 0.229 97 G C 0.248 174.619 174.900 -0.883 0.000 1.395 97 G CA -0.211 44.449 45.100 -0.734 0.000 1.060 97 G HN 1.962 nan 8.290 nan 0.000 0.568 98 G N -2.162 106.258 108.800 -0.633 0.000 2.612 98 G HA2 0.154 4.114 3.960 -0.001 0.000 0.686 98 G HA3 0.154 4.114 3.960 -0.001 0.000 0.686 98 G C 0.649 175.431 174.900 -0.196 0.000 1.274 98 G CA 0.488 45.137 45.100 -0.752 0.000 0.849 98 G HN 2.005 nan 8.290 nan 0.000 0.595 99 W N 0.706 121.858 121.300 -0.248 0.000 2.333 99 W HA -0.150 4.509 4.660 -0.001 0.000 0.316 99 W C 1.904 178.341 176.519 -0.136 0.000 1.215 99 W CA 2.246 59.478 57.345 -0.188 0.000 1.278 99 W CB -0.193 29.169 29.460 -0.162 0.000 1.154 99 W HN 0.567 nan 8.180 nan 0.000 0.486 100 N N 0.355 119.042 118.700 -0.022 0.000 2.381 100 N HA -0.158 4.582 4.740 -0.001 0.000 0.182 100 N C 1.402 176.827 175.510 -0.142 0.000 1.025 100 N CA 1.163 54.149 53.050 -0.106 0.000 0.888 100 N CB -1.185 37.285 38.487 -0.029 0.000 0.965 100 N HN 0.164 nan 8.380 nan 0.000 0.438 101 F N 1.055 120.846 119.950 -0.265 0.000 2.293 101 F HA 0.045 4.572 4.527 -0.001 0.000 0.300 101 F C 1.604 177.251 175.800 -0.255 0.000 1.086 101 F CA 0.923 58.776 58.000 -0.244 0.000 1.375 101 F CB -0.310 38.544 39.000 -0.243 0.000 1.045 101 F HN 0.129 nan 8.300 nan 0.000 0.516 102 G N -0.228 108.439 108.800 -0.222 0.000 2.601 102 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.252 102 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.252 102 G C 0.651 175.479 174.900 -0.121 0.000 1.294 102 G CA 0.542 45.468 45.100 -0.290 0.000 0.912 102 G HN 0.744 nan 8.290 nan 0.000 0.574 103 T N -3.119 111.347 114.554 -0.145 0.000 2.959 103 T HA 0.598 4.947 4.350 -0.001 0.000 0.254 103 T C 2.503 177.098 174.700 -0.175 0.000 1.003 103 T CA 1.553 63.629 62.100 -0.040 0.000 0.950 103 T CB 0.140 69.101 68.868 0.154 0.000 1.090 103 T HN 1.986 nan 8.240 nan 0.000 0.503 104 A N 3.269 125.941 122.820 -0.247 0.000 1.873 104 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 104 A C 0.245 177.652 177.584 -0.294 0.000 1.193 104 A CA 1.671 53.562 52.037 -0.243 0.000 0.629 104 A CB -1.741 17.111 19.000 -0.247 0.000 0.826 104 A HN 0.502 nan 8.150 nan 0.000 0.447 105 P HA -0.074 nan 4.420 nan 0.000 0.218 105 P C 0.998 178.037 177.300 -0.434 0.000 1.149 105 P CA 0.820 63.675 63.100 -0.408 0.000 0.817 105 P CB -0.144 31.265 31.700 -0.485 0.000 0.785 106 F N -0.269 119.378 119.950 -0.504 0.000 2.113 106 F HA -0.136 4.391 4.527 -0.001 0.000 0.297 106 F C 2.379 177.730 175.800 -0.747 0.000 1.103 106 F CA 1.504 58.953 58.000 -0.919 0.000 1.248 106 F CB -1.742 36.042 39.000 -2.026 0.000 0.999 106 F HN -0.123 nan 8.300 nan 0.000 0.475 107 T N -0.037 114.333 114.554 -0.307 0.000 2.684 107 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 107 T C 2.284 176.950 174.700 -0.056 0.000 1.036 107 T CA 1.524 63.593 62.100 -0.050 0.000 1.148 107 T CB -0.753 68.129 68.868 0.024 0.000 0.863 107 T HN 0.282 nan 8.240 nan 0.000 0.436 108 A N 1.692 124.447 122.820 -0.109 0.000 1.902 108 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 108 A C 2.299 179.838 177.584 -0.075 0.000 1.181 108 A CA 1.591 53.578 52.037 -0.084 0.000 0.623 108 A CB -0.647 18.290 19.000 -0.106 0.000 0.818 108 A HN 0.411 nan 8.150 nan 0.000 0.443 109 M N 0.747 120.270 119.600 -0.128 0.000 2.175 109 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 109 M C 1.982 178.256 176.300 -0.044 0.000 1.063 109 M CA 2.368 57.599 55.300 -0.115 0.000 1.119 109 M CB -0.570 31.871 32.600 -0.264 0.000 1.377 109 M HN 0.462 nan 8.290 nan 0.000 0.415 110 V N -1.227 118.676 119.914 -0.019 0.000 3.306 110 V HA -0.010 4.110 4.120 -0.001 0.000 0.264 110 V C 2.194 178.324 176.094 0.060 0.000 1.149 110 V CA 1.320 63.656 62.300 0.060 0.000 1.143 110 V CB -1.497 30.431 31.823 0.175 0.000 0.767 110 V HN 0.585 nan 8.190 nan 0.000 0.476 111 S N 1.589 117.312 115.700 0.040 0.000 2.419 111 S HA -0.061 4.409 4.470 -0.001 0.000 0.233 111 S C 1.131 175.752 174.600 0.035 0.000 1.016 111 S CA 1.012 59.236 58.200 0.040 0.000 0.974 111 S CB -0.935 62.278 63.200 0.022 0.000 0.786 111 S HN 1.053 nan 8.310 nan 0.000 0.492 112 T N -2.646 111.926 114.554 0.031 0.000 2.909 112 T HA 0.561 4.910 4.350 -0.001 0.000 0.299 112 T C -2.594 172.127 174.700 0.036 0.000 1.073 112 T CA -1.869 60.249 62.100 0.031 0.000 0.999 112 T CB 2.167 71.050 68.868 0.025 0.000 1.098 112 T HN -0.146 nan 8.240 nan 0.000 0.477 113 P HA -0.077 nan 4.420 nan 0.000 0.218 113 P C 1.028 178.354 177.300 0.043 0.000 1.148 113 P CA 1.154 64.275 63.100 0.035 0.000 0.822 113 P CB 0.256 31.973 31.700 0.027 0.000 0.784 114 E N 0.128 120.352 120.200 0.039 0.000 2.049 114 E HA -0.189 4.161 4.350 -0.001 0.000 0.198 114 E C 1.984 178.619 176.600 0.058 0.000 1.007 114 E CA 1.502 57.928 56.400 0.043 0.000 0.809 114 E CB -0.788 28.932 29.700 0.035 0.000 0.749 114 E HN 0.239 nan 8.360 nan 0.000 0.450 115 N N 0.144 118.877 118.700 0.055 0.000 2.188 115 N HA -0.082 4.657 4.740 -0.001 0.000 0.184 115 N C 1.567 177.146 175.510 0.115 0.000 1.018 115 N CA 0.869 53.960 53.050 0.068 0.000 0.858 115 N CB -0.111 38.397 38.487 0.035 0.000 0.989 115 N HN 0.121 nan 8.380 nan 0.000 0.426 116 R N 0.258 120.822 120.500 0.106 0.000 2.096 116 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 116 R C 2.013 178.424 176.300 0.184 0.000 1.127 116 R CA 1.078 57.272 56.100 0.156 0.000 0.968 116 R CB -0.187 30.174 30.300 0.101 0.000 0.861 116 R HN 0.209 nan 8.270 nan 0.000 0.440 117 Q N 0.457 120.328 119.800 0.118 0.000 2.079 117 Q HA -0.079 4.261 4.340 -0.001 0.000 0.200 117 Q C 1.787 177.851 176.000 0.107 0.000 0.974 117 Q CA 1.949 57.809 55.803 0.095 0.000 0.840 117 Q CB -0.255 28.520 28.738 0.063 0.000 0.898 117 Q HN 0.157 nan 8.270 nan 0.000 0.430 118 T N 0.444 115.068 114.554 0.118 0.000 2.684 118 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 118 T C 1.292 176.083 174.700 0.152 0.000 1.036 118 T CA 1.434 63.604 62.100 0.117 0.000 1.148 118 T CB -0.536 68.398 68.868 0.109 0.000 0.863 118 T HN 0.364 nan 8.240 nan 0.000 0.436 119 F N 1.421 121.403 119.950 0.054 0.000 2.075 119 F HA 0.002 4.529 4.527 -0.001 0.000 0.297 119 F C 2.034 177.883 175.800 0.083 0.000 1.113 119 F CA 0.869 58.908 58.000 0.066 0.000 1.218 119 F CB -0.537 38.517 39.000 0.089 0.000 0.984 119 F HN 0.074 nan 8.300 nan 0.000 0.472 120 I N -0.327 120.278 120.570 0.059 0.000 2.163 120 I HA -0.366 3.804 4.170 -0.001 0.000 0.243 120 I C 2.264 178.360 176.117 -0.036 0.000 1.085 120 I CA 1.903 63.182 61.300 -0.035 0.000 1.347 120 I CB -0.886 37.144 38.000 0.050 0.000 1.044 120 I HN 0.170 nan 8.210 nan 0.000 0.408 121 T N 0.168 114.729 114.554 0.012 0.000 2.684 121 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 121 T C 2.092 176.800 174.700 0.014 0.000 1.036 121 T CA 1.966 64.085 62.100 0.030 0.000 1.148 121 T CB -0.423 68.471 68.868 0.043 0.000 0.863 121 T HN 0.574 nan 8.240 nan 0.000 0.436 122 S N 1.159 116.844 115.700 -0.025 0.000 2.382 122 S HA -0.103 4.367 4.470 -0.001 0.000 0.228 122 S C 2.162 176.738 174.600 -0.040 0.000 1.027 122 S CA 1.159 59.349 58.200 -0.018 0.000 0.991 122 S CB -0.910 62.268 63.200 -0.037 0.000 0.823 122 S HN 0.298 nan 8.310 nan 0.000 0.469 123 V N 2.073 121.868 119.914 -0.198 0.000 2.307 123 V HA -0.098 4.022 4.120 -0.001 0.000 0.245 123 V C 2.506 178.649 176.094 0.082 0.000 1.045 123 V CA 1.871 64.081 62.300 -0.150 0.000 1.024 123 V CB -0.717 30.910 31.823 -0.327 0.000 0.651 123 V HN 0.505 nan 8.190 nan 0.000 0.449 124 I N 0.015 120.661 120.570 0.126 0.000 2.163 124 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 124 I C 2.578 178.738 176.117 0.071 0.000 1.085 124 I CA 2.135 63.516 61.300 0.135 0.000 1.347 124 I CB -0.430 37.664 38.000 0.157 0.000 1.044 124 I HN 0.296 nan 8.210 nan 0.000 0.408 125 K N 0.898 121.341 120.400 0.073 0.000 2.026 125 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 125 K C 2.241 178.867 176.600 0.044 0.000 1.048 125 K CA 1.737 58.050 56.287 0.043 0.000 0.929 125 K CB -0.330 32.202 32.500 0.053 0.000 0.713 125 K HN 0.094 nan 8.250 nan 0.000 0.439 126 F N 1.427 121.362 119.950 -0.026 0.000 2.069 126 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 126 F C 1.830 177.670 175.800 0.066 0.000 1.113 126 F CA 1.565 59.585 58.000 0.033 0.000 1.214 126 F CB -0.082 38.967 39.000 0.083 0.000 0.978 126 F HN -0.011 nan 8.300 nan 0.000 0.474 127 L N -0.551 120.832 121.223 0.267 0.000 2.046 127 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 127 L C 2.612 179.532 176.870 0.083 0.000 1.077 127 L CA 0.974 55.947 54.840 0.222 0.000 0.747 127 L CB -0.683 41.445 42.059 0.114 0.000 0.896 127 L HN 0.041 nan 8.230 nan 0.000 0.432 128 R N 0.041 120.535 120.500 -0.011 0.000 2.092 128 R HA -0.155 4.185 4.340 -0.001 0.000 0.231 128 R C 2.092 178.311 176.300 -0.135 0.000 1.119 128 R CA 1.130 57.189 56.100 -0.068 0.000 0.970 128 R CB -0.599 29.661 30.300 -0.068 0.000 0.864 128 R HN 0.507 nan 8.270 nan 0.000 0.440 129 Q N -0.321 119.337 119.800 -0.235 0.000 2.079 129 Q HA -0.153 4.187 4.340 -0.001 0.000 0.200 129 Q C 0.688 176.410 176.000 -0.463 0.000 0.974 129 Q CA 1.507 57.050 55.803 -0.433 0.000 0.840 129 Q CB 0.061 28.371 28.738 -0.714 0.000 0.898 129 Q HN 0.328 nan 8.270 nan 0.000 0.430 130 Y N 0.503 120.698 120.300 -0.175 0.000 2.457 130 Y HA 0.235 4.784 4.550 -0.001 0.000 0.263 130 Y C -0.274 175.417 175.900 -0.348 0.000 1.164 130 Y CA 0.286 58.249 58.100 -0.227 0.000 1.274 130 Y CB 0.476 38.788 38.460 -0.247 0.000 1.097 130 Y HN 0.169 nan 8.280 nan 0.000 0.523 131 E N -1.066 119.050 120.200 -0.140 0.000 2.468 131 E HA -0.219 4.131 4.350 -0.001 0.000 0.264 131 E C -0.939 175.508 176.600 -0.255 0.000 1.069 131 E CA -0.001 56.292 56.400 -0.179 0.000 0.768 131 E CB -2.022 27.572 29.700 -0.176 0.000 1.332 131 E HN 0.243 nan 8.360 nan 0.000 0.398 132 F N 0.330 120.254 119.950 -0.043 0.000 2.379 132 F HA 0.187 4.714 4.527 -0.001 0.000 0.332 132 F C 1.750 177.527 175.800 -0.037 0.000 1.096 132 F CA -0.440 57.547 58.000 -0.022 0.000 1.105 132 F CB 0.677 39.662 39.000 -0.025 0.000 1.189 132 F HN -0.119 nan 8.300 nan 0.000 0.515 133 D N 1.049 121.570 120.400 0.202 0.000 2.339 133 D HA 0.234 4.874 4.640 -0.001 0.000 0.217 133 D C 0.752 177.093 176.300 0.070 0.000 1.050 133 D CA 0.497 54.549 54.000 0.086 0.000 0.856 133 D CB 0.651 41.495 40.800 0.073 0.000 0.922 133 D HN 0.654 nan 8.370 nan 0.000 0.518 134 G N 0.349 109.220 108.800 0.118 0.000 2.441 134 G HA2 0.394 4.353 3.960 -0.001 0.000 0.294 134 G HA3 0.394 4.353 3.960 -0.001 0.000 0.294 134 G C -2.288 172.671 174.900 0.100 0.000 1.393 134 G CA -0.783 44.374 45.100 0.094 0.000 0.796 134 G HN 0.046 nan 8.290 nan 0.000 0.494 135 L N 0.415 121.727 121.223 0.149 0.000 2.341 135 L HA 0.779 5.118 4.340 -0.001 0.000 0.278 135 L C -1.225 175.700 176.870 0.093 0.000 1.005 135 L CA -0.635 54.234 54.840 0.048 0.000 0.818 135 L CB 2.073 44.111 42.059 -0.035 0.000 1.259 135 L HN 0.532 nan 8.230 nan 0.000 0.418 136 D N 3.683 124.160 120.400 0.127 0.000 2.392 136 D HA 0.281 4.921 4.640 -0.001 0.000 0.228 136 D C -0.978 175.496 176.300 0.291 0.000 1.074 136 D CA -0.001 54.178 54.000 0.298 0.000 0.838 136 D CB 0.424 41.475 40.800 0.419 0.000 1.067 136 D HN 0.286 nan 8.370 nan 0.000 0.511 137 F N 2.401 122.602 119.950 0.418 0.000 2.504 137 F HA 0.159 4.686 4.527 -0.001 0.000 0.369 137 F C 1.045 177.065 175.800 0.367 0.000 1.082 137 F CA -0.032 58.219 58.000 0.418 0.000 1.216 137 F CB 0.874 40.179 39.000 0.507 0.000 1.108 137 F HN 0.293 nan 8.300 nan 0.000 0.554 138 D N 4.565 125.262 120.400 0.495 0.000 2.749 138 D HA 0.028 4.667 4.640 -0.001 0.000 0.338 138 D C -1.309 175.092 176.300 0.167 0.000 1.236 138 D CA -0.342 53.857 54.000 0.332 0.000 0.845 138 D CB -0.016 41.008 40.800 0.375 0.000 1.080 138 D HN 0.359 nan 8.370 nan 0.000 0.497 139 W N 2.513 123.626 121.300 -0.310 0.000 2.358 139 W HA 0.350 5.010 4.660 -0.001 0.000 0.307 139 W C -0.704 175.572 176.519 -0.406 0.000 1.203 139 W CA -0.776 56.153 57.345 -0.693 0.000 1.279 139 W CB 0.284 28.917 29.460 -1.379 0.000 1.264 139 W HN 0.168 nan 8.180 nan 0.000 0.474 140 E N 6.956 127.161 120.200 0.009 0.000 2.256 140 E HA 0.229 4.578 4.350 -0.001 0.000 0.243 140 E C -1.427 174.861 176.600 -0.520 0.000 0.925 140 E CA -0.403 55.568 56.400 -0.715 0.000 0.748 140 E CB 0.914 30.131 29.700 -0.806 0.000 1.206 140 E HN 0.311 nan 8.360 nan 0.000 0.428 141 Y N 0.452 120.747 120.300 -0.009 0.000 2.615 141 Y HA 0.346 4.896 4.550 -0.001 0.000 0.341 141 Y C -2.441 173.024 175.900 -0.725 0.000 1.089 141 Y CA -3.008 54.888 58.100 -0.340 0.000 1.049 141 Y CB 1.337 39.627 38.460 -0.283 0.000 1.296 141 Y HN 0.284 nan 8.280 nan 0.000 0.470 142 P HA 0.127 nan 4.420 nan 0.000 0.268 142 P C 0.675 177.624 177.300 -0.585 0.000 1.204 142 P CA 1.469 63.777 63.100 -1.320 0.000 0.768 142 P CB 0.553 31.271 31.700 -1.636 0.000 0.842 143 G N 1.529 110.152 108.800 -0.294 0.000 2.184 143 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.264 143 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.264 143 G C 0.243 175.076 174.900 -0.113 0.000 0.975 143 G CA 0.533 45.526 45.100 -0.178 0.000 0.642 143 G HN 0.888 nan 8.290 nan 0.000 0.536 144 S N -2.097 113.561 115.700 -0.071 0.000 2.720 144 S HA 0.739 5.208 4.470 -0.001 0.000 0.287 144 S C 0.381 174.989 174.600 0.013 0.000 1.168 144 S CA 0.165 58.358 58.200 -0.012 0.000 0.832 144 S CB 1.294 64.504 63.200 0.017 0.000 1.166 144 S HN 1.097 nan 8.310 nan 0.000 0.493 145 R N 0.280 120.774 120.500 -0.010 0.000 3.405 145 R HA -0.180 4.159 4.340 -0.001 0.000 0.258 145 R C 1.167 177.428 176.300 -0.066 0.000 1.030 145 R CA 0.715 56.770 56.100 -0.075 0.000 0.691 145 R CB -2.375 27.820 30.300 -0.175 0.000 1.093 145 R HN 1.900 nan 8.270 nan 0.000 0.448 146 G N -1.162 107.615 108.800 -0.038 0.000 2.234 146 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.235 146 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.235 146 G C 0.084 174.986 174.900 0.005 0.000 0.997 146 G CA 0.172 45.253 45.100 -0.032 0.000 0.623 146 G HN 0.631 nan 8.290 nan 0.000 0.514 147 S N 3.443 119.172 115.700 0.048 0.000 2.488 147 S HA 0.551 5.021 4.470 -0.001 0.000 0.278 147 S C -1.338 173.290 174.600 0.046 0.000 1.259 147 S CA -0.410 57.856 58.200 0.110 0.000 1.061 147 S CB 1.070 64.413 63.200 0.238 0.000 0.910 147 S HN 0.413 nan 8.310 nan 0.000 0.491 148 P HA 0.258 nan 4.420 nan 0.000 0.274 148 P C -2.243 175.060 177.300 0.005 0.000 1.246 148 P CA -1.534 61.578 63.100 0.019 0.000 0.795 148 P CB -0.137 31.579 31.700 0.027 0.000 1.006 149 P HA -0.196 nan 4.420 nan 0.000 0.217 149 P C 1.711 179.006 177.300 -0.008 0.000 1.148 149 P CA 1.698 64.783 63.100 -0.024 0.000 0.828 149 P CB -0.273 31.415 31.700 -0.019 0.000 0.783 150 Q N -0.518 119.295 119.800 0.020 0.000 2.291 150 Q HA -0.169 4.171 4.340 -0.001 0.000 0.205 150 Q C 0.869 176.912 176.000 0.070 0.000 0.970 150 Q CA 1.486 57.320 55.803 0.052 0.000 0.876 150 Q CB -1.120 27.654 28.738 0.060 0.000 0.935 150 Q HN 0.231 nan 8.270 nan 0.000 0.455 151 D N 1.716 122.145 120.400 0.048 0.000 2.264 151 D HA -0.106 4.534 4.640 -0.001 0.000 0.208 151 D C 1.698 177.932 176.300 -0.110 0.000 0.966 151 D CA 1.083 55.109 54.000 0.042 0.000 0.864 151 D CB -0.078 40.788 40.800 0.110 0.000 0.933 151 D HN 0.441 nan 8.370 nan 0.000 0.499 152 K N -0.038 120.291 120.400 -0.118 0.000 2.009 152 K HA -0.247 4.072 4.320 -0.001 0.000 0.210 152 K C 2.097 178.711 176.600 0.024 0.000 1.049 152 K CA 1.418 57.631 56.287 -0.124 0.000 0.929 152 K CB -0.115 32.323 32.500 -0.103 0.000 0.714 152 K HN 0.144 nan 8.250 nan 0.000 0.440 153 H N 0.307 119.366 119.070 -0.018 0.000 2.395 153 H HA 0.041 4.596 4.556 -0.001 0.000 0.299 153 H C 1.873 177.217 175.328 0.028 0.000 1.070 153 H CA 1.549 57.602 56.048 0.010 0.000 1.356 153 H CB -0.087 29.678 29.762 0.005 0.000 1.401 153 H HN 0.162 nan 8.280 nan 0.000 0.524 154 L N -0.725 120.479 121.223 -0.031 0.000 2.191 154 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 154 L C 2.051 178.927 176.870 0.010 0.000 1.103 154 L CA 0.859 55.675 54.840 -0.041 0.000 0.769 154 L CB -0.469 41.648 42.059 0.097 0.000 0.908 154 L HN 0.282 nan 8.230 nan 0.000 0.438 155 F N 1.051 120.911 119.950 -0.152 0.000 2.102 155 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 155 F C 2.479 178.173 175.800 -0.177 0.000 1.105 155 F CA 1.975 59.863 58.000 -0.186 0.000 1.239 155 F CB -0.676 38.089 39.000 -0.392 0.000 0.991 155 F HN -0.033 nan 8.300 nan 0.000 0.474 156 T N 0.291 114.699 114.554 -0.244 0.000 2.684 156 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 156 T C 2.240 176.732 174.700 -0.347 0.000 1.036 156 T CA 1.826 63.755 62.100 -0.284 0.000 1.148 156 T CB -0.865 67.928 68.868 -0.125 0.000 0.863 156 T HN 0.143 nan 8.240 nan 0.000 0.436 157 V N 1.672 121.357 119.914 -0.381 0.000 2.287 157 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 157 V C 2.422 178.367 176.094 -0.247 0.000 1.053 157 V CA 1.622 63.732 62.300 -0.317 0.000 1.027 157 V CB -0.853 30.799 31.823 -0.286 0.000 0.646 157 V HN 0.340 nan 8.190 nan 0.000 0.447 158 L N 0.152 121.256 121.223 -0.198 0.000 2.013 158 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 158 L C 2.352 179.103 176.870 -0.197 0.000 1.073 158 L CA 2.059 56.821 54.840 -0.130 0.000 0.753 158 L CB -0.594 41.427 42.059 -0.064 0.000 0.890 158 L HN 0.126 nan 8.230 nan 0.000 0.432 159 V N -0.292 119.392 119.914 -0.383 0.000 2.343 159 V HA -0.325 3.794 4.120 -0.001 0.000 0.247 159 V C 2.603 178.522 176.094 -0.290 0.000 1.051 159 V CA 2.048 64.161 62.300 -0.311 0.000 1.036 159 V CB -0.749 30.800 31.823 -0.456 0.000 0.654 159 V HN 0.688 nan 8.190 nan 0.000 0.451 160 Q N 0.095 119.597 119.800 -0.497 0.000 2.030 160 Q HA -0.281 4.058 4.340 -0.001 0.000 0.204 160 Q C 2.250 177.985 176.000 -0.441 0.000 0.986 160 Q CA 2.326 57.626 55.803 -0.839 0.000 0.843 160 Q CB -0.133 27.994 28.738 -1.019 0.000 0.904 160 Q HN 0.729 nan 8.270 nan 0.000 0.420 161 E N -0.084 119.943 120.200 -0.288 0.000 2.110 161 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 161 E C 1.933 178.435 176.600 -0.164 0.000 0.988 161 E CA 1.362 57.660 56.400 -0.170 0.000 0.804 161 E CB -0.108 29.532 29.700 -0.099 0.000 0.745 161 E HN 0.334 nan 8.360 nan 0.000 0.458 162 M N 0.849 120.335 119.600 -0.190 0.000 2.067 162 M HA -0.157 4.323 4.480 -0.001 0.000 0.260 162 M C 2.175 178.159 176.300 -0.527 0.000 1.069 162 M CA 1.605 56.685 55.300 -0.366 0.000 1.117 162 M CB -0.056 32.397 32.600 -0.244 0.000 1.334 162 M HN -0.166 nan 8.290 nan 0.000 0.407 163 R N 0.394 120.729 120.500 -0.276 0.000 2.083 163 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 163 R C 1.875 178.174 176.300 -0.001 0.000 1.137 163 R CA 2.459 58.514 56.100 -0.074 0.000 0.951 163 R CB -0.748 29.589 30.300 0.062 0.000 0.851 163 R HN 0.610 nan 8.270 nan 0.000 0.434 164 E N -0.560 119.608 120.200 -0.054 0.000 2.106 164 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 164 E C 1.907 178.524 176.600 0.027 0.000 0.984 164 E CA 1.174 57.573 56.400 -0.002 0.000 0.806 164 E CB -0.174 29.501 29.700 -0.041 0.000 0.750 164 E HN 0.521 nan 8.360 nan 0.000 0.458 165 A N 0.782 123.593 122.820 -0.015 0.000 1.930 165 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 165 A C 1.786 179.497 177.584 0.212 0.000 1.175 165 A CA 0.925 52.992 52.037 0.049 0.000 0.627 165 A CB -0.473 18.524 19.000 -0.006 0.000 0.815 165 A HN 0.147 nan 8.150 nan 0.000 0.443 166 F N 0.427 120.404 119.950 0.045 0.000 2.146 166 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 166 F C 2.342 178.168 175.800 0.042 0.000 1.096 166 F CA 1.130 59.158 58.000 0.046 0.000 1.275 166 F CB -1.129 37.907 39.000 0.061 0.000 1.008 166 F HN 0.380 nan 8.300 nan 0.000 0.480 167 E N -0.412 119.933 120.200 0.241 0.000 2.077 167 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 167 E C 2.167 178.830 176.600 0.105 0.000 0.989 167 E CA 1.155 57.642 56.400 0.144 0.000 0.800 167 E CB -0.094 29.675 29.700 0.114 0.000 0.746 167 E HN 0.312 nan 8.360 nan 0.000 0.452 168 Q N 0.495 120.357 119.800 0.103 0.000 2.083 168 Q HA -0.135 4.204 4.340 -0.001 0.000 0.198 168 Q C 2.003 178.047 176.000 0.075 0.000 0.969 168 Q CA 0.894 56.742 55.803 0.076 0.000 0.838 168 Q CB -0.260 28.517 28.738 0.065 0.000 0.900 168 Q HN 0.296 nan 8.270 nan 0.000 0.436 169 E N 0.764 121.025 120.200 0.101 0.000 2.110 169 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 169 E C 1.732 178.360 176.600 0.047 0.000 0.988 169 E CA 1.102 57.550 56.400 0.079 0.000 0.804 169 E CB 0.118 29.882 29.700 0.108 0.000 0.745 169 E HN 0.238 nan 8.360 nan 0.000 0.458 170 A N 1.391 124.243 122.820 0.052 0.000 1.940 170 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 170 A C 2.135 179.734 177.584 0.026 0.000 1.176 170 A CA 1.741 53.796 52.037 0.030 0.000 0.631 170 A CB -0.336 18.688 19.000 0.039 0.000 0.814 170 A HN 0.176 nan 8.150 nan 0.000 0.446 171 K N -0.682 119.738 120.400 0.034 0.000 2.103 171 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 171 K C 2.354 178.967 176.600 0.021 0.000 1.052 171 K CA 1.411 57.714 56.287 0.027 0.000 0.945 171 K CB -0.188 32.331 32.500 0.031 0.000 0.722 171 K HN 0.631 nan 8.250 nan 0.000 0.443 172 Q N 0.655 120.469 119.800 0.024 0.000 2.002 172 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 172 Q C 2.175 178.181 176.000 0.010 0.000 0.988 172 Q CA 1.877 57.691 55.803 0.018 0.000 0.843 172 Q CB -0.282 28.469 28.738 0.022 0.000 0.908 172 Q HN 0.486 nan 8.270 nan 0.000 0.420 173 I N -2.436 118.138 120.570 0.007 0.000 3.793 173 I HA 0.192 4.362 4.170 -0.001 0.000 0.315 173 I C -0.189 175.925 176.117 -0.004 0.000 1.275 173 I CA -0.143 61.156 61.300 -0.002 0.000 1.214 173 I CB 0.001 37.996 38.000 -0.009 0.000 1.018 173 I HN 0.117 nan 8.210 nan 0.000 0.439 174 N N 2.686 121.386 118.700 0.001 0.000 2.641 174 N HA -0.224 4.516 4.740 -0.001 0.000 0.267 174 N C -1.028 174.478 175.510 -0.006 0.000 1.087 174 N CA 0.891 53.941 53.050 -0.000 0.000 0.731 174 N CB -0.745 37.742 38.487 -0.001 0.000 0.886 174 N HN 0.736 nan 8.380 nan 0.000 0.547 175 K N 0.399 120.795 120.400 -0.006 0.000 2.551 175 K HA 0.465 4.784 4.320 -0.001 0.000 0.269 175 K C -2.705 173.890 176.600 -0.009 0.000 0.949 175 K CA -1.849 54.430 56.287 -0.013 0.000 0.849 175 K CB 1.680 34.165 32.500 -0.024 0.000 1.411 175 K HN -0.018 nan 8.250 nan 0.000 0.432 176 P HA -0.021 nan 4.420 nan 0.000 0.265 176 P C -0.943 176.348 177.300 -0.015 0.000 1.193 176 P CA -0.050 63.049 63.100 -0.002 0.000 0.765 176 P CB 0.352 32.052 31.700 -0.000 0.000 0.823 177 R N 3.071 123.572 120.500 0.001 0.000 2.738 177 R HA 0.252 4.591 4.340 -0.001 0.000 0.268 177 R C -0.309 175.937 176.300 -0.089 0.000 1.062 177 R CA -0.598 55.489 56.100 -0.021 0.000 1.158 177 R CB -0.173 30.166 30.300 0.065 0.000 1.046 177 R HN 0.279 nan 8.270 nan 0.000 0.493 178 L N 2.142 123.186 121.223 -0.299 0.000 2.461 178 L HA 0.116 4.455 4.340 -0.001 0.000 0.272 178 L C 0.682 177.446 176.870 -0.177 0.000 1.197 178 L CA 0.168 54.734 54.840 -0.457 0.000 0.836 178 L CB 0.342 41.698 42.059 -1.172 0.000 1.105 178 L HN 0.570 nan 8.230 nan 0.000 0.477 179 M N 2.401 122.011 119.600 0.016 0.000 2.288 179 M HA 0.378 4.858 4.480 -0.001 0.000 0.334 179 M C -0.537 175.992 176.300 0.380 0.000 1.150 179 M CA -0.294 55.138 55.300 0.219 0.000 1.118 179 M CB 1.814 34.556 32.600 0.235 0.000 1.501 179 M HN 0.325 nan 8.290 nan 0.000 0.462 180 V N 2.845 122.995 119.914 0.393 0.000 2.483 180 V HA 0.704 4.823 4.120 -0.001 0.000 0.297 180 V C -0.453 175.818 176.094 0.296 0.000 1.027 180 V CA -0.096 62.430 62.300 0.377 0.000 0.855 180 V CB 1.780 33.810 31.823 0.345 0.000 0.995 180 V HN 1.025 nan 8.190 nan 0.000 0.424 181 T N 3.687 118.431 114.554 0.316 0.000 2.888 181 T HA 0.964 5.313 4.350 -0.001 0.000 0.288 181 T C -0.414 174.512 174.700 0.376 0.000 1.063 181 T CA -0.395 61.866 62.100 0.269 0.000 1.010 181 T CB 2.063 71.097 68.868 0.277 0.000 1.214 181 T HN 1.708 nan 8.240 nan 0.000 0.533 182 A N 0.179 123.171 122.820 0.286 0.000 2.488 182 A HA 0.851 5.171 4.320 -0.001 0.000 0.298 182 A C -0.385 177.395 177.584 0.325 0.000 1.044 182 A CA -0.690 51.603 52.037 0.428 0.000 0.693 182 A CB 1.178 20.482 19.000 0.507 0.000 1.272 182 A HN 1.547 nan 8.150 nan 0.000 0.402 183 A N 1.255 124.334 122.820 0.432 0.000 2.328 183 A HA 0.669 4.988 4.320 -0.001 0.000 0.284 183 A C 0.245 177.953 177.584 0.206 0.000 1.160 183 A CA 0.158 52.396 52.037 0.335 0.000 0.818 183 A CB -0.041 19.182 19.000 0.371 0.000 1.087 183 A HN 2.214 nan 8.150 nan 0.000 0.504 184 V N -0.450 119.485 119.914 0.034 0.000 3.040 184 V HA 0.916 5.036 4.120 -0.001 0.000 0.312 184 V C 0.354 176.498 176.094 0.083 0.000 1.115 184 V CA -0.653 61.635 62.300 -0.021 0.000 0.998 184 V CB 1.065 32.530 31.823 -0.596 0.000 1.042 184 V HN 1.647 nan 8.190 nan 0.000 0.433 185 A N 1.499 124.489 122.820 0.283 0.000 2.483 185 A HA 0.711 5.031 4.320 -0.001 0.000 0.238 185 A C 1.189 178.877 177.584 0.173 0.000 1.070 185 A CA 0.319 52.421 52.037 0.108 0.000 0.770 185 A CB 0.612 19.430 19.000 -0.304 0.000 1.008 185 A HN 2.170 nan 8.150 nan 0.000 0.497 186 A N 1.910 124.758 122.820 0.046 0.000 2.229 186 A HA 0.484 4.803 4.320 -0.001 0.000 0.211 186 A C 1.316 178.906 177.584 0.011 0.000 1.193 186 A CA 0.746 52.821 52.037 0.062 0.000 0.879 186 A CB -0.451 18.526 19.000 -0.038 0.000 0.911 186 A HN 1.480 nan 8.150 nan 0.000 0.492 187 G N 0.405 109.171 108.800 -0.056 0.000 2.361 187 G HA2 0.406 4.365 3.960 -0.001 0.000 0.260 187 G HA3 0.406 4.365 3.960 -0.001 0.000 0.260 187 G C 0.746 175.561 174.900 -0.142 0.000 1.261 187 G CA -0.400 44.650 45.100 -0.083 0.000 0.897 187 G HN 0.045 nan 8.290 nan 0.000 0.499 188 I N 2.643 123.113 120.570 -0.168 0.000 2.226 188 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 188 I C 2.827 178.793 176.117 -0.252 0.000 1.100 188 I CA 1.491 62.586 61.300 -0.341 0.000 1.374 188 I CB -1.129 36.619 38.000 -0.421 0.000 1.057 188 I HN 0.554 nan 8.210 nan 0.000 0.413 189 S N 1.387 117.000 115.700 -0.145 0.000 2.359 189 S HA -0.200 4.269 4.470 -0.001 0.000 0.224 189 S C 1.840 176.352 174.600 -0.147 0.000 1.035 189 S CA 1.768 59.900 58.200 -0.114 0.000 1.018 189 S CB -0.216 62.944 63.200 -0.067 0.000 0.876 189 S HN 0.432 nan 8.310 nan 0.000 0.448 190 N N 1.322 119.912 118.700 -0.184 0.000 2.166 190 N HA 0.005 4.744 4.740 -0.001 0.000 0.186 190 N C 1.755 177.118 175.510 -0.245 0.000 1.019 190 N CA 1.417 54.301 53.050 -0.276 0.000 0.856 190 N CB -0.547 37.639 38.487 -0.501 0.000 0.993 190 N HN 0.497 nan 8.380 nan 0.000 0.426 191 I N 1.346 121.833 120.570 -0.138 0.000 2.202 191 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 191 I C 2.303 178.381 176.117 -0.065 0.000 1.091 191 I CA 1.088 62.394 61.300 0.010 0.000 1.368 191 I CB -0.265 37.622 38.000 -0.189 0.000 1.058 191 I HN 0.121 nan 8.210 nan 0.000 0.410 192 Q N 0.343 120.069 119.800 -0.123 0.000 2.084 192 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 192 Q C 2.271 178.206 176.000 -0.107 0.000 0.978 192 Q CA 2.086 57.839 55.803 -0.084 0.000 0.844 192 Q CB -0.173 28.521 28.738 -0.072 0.000 0.898 192 Q HN 0.598 nan 8.270 nan 0.000 0.426 193 S N -1.367 114.242 115.700 -0.151 0.000 2.558 193 S HA 0.092 4.562 4.470 -0.001 0.000 0.217 193 S C 1.578 176.015 174.600 -0.271 0.000 0.975 193 S CA 0.375 58.475 58.200 -0.167 0.000 0.912 193 S CB 0.610 63.726 63.200 -0.140 0.000 0.776 193 S HN 0.370 nan 8.310 nan 0.000 0.526 194 G N -0.376 108.174 108.800 -0.417 0.000 2.673 194 G HA2 0.373 4.332 3.960 -0.001 0.000 0.208 194 G HA3 0.373 4.332 3.960 -0.001 0.000 0.208 194 G C -0.174 174.206 174.900 -0.868 0.000 1.128 194 G CA -0.223 44.372 45.100 -0.842 0.000 0.805 194 G HN 0.534 nan 8.290 nan 0.000 0.526 195 Y N 0.261 120.519 120.300 -0.070 0.000 2.406 195 Y HA 0.465 5.014 4.550 -0.001 0.000 0.340 195 Y C -0.491 175.403 175.900 -0.010 0.000 0.975 195 Y CA -1.092 57.020 58.100 0.020 0.000 1.056 195 Y CB 1.823 40.336 38.460 0.090 0.000 1.210 195 Y HN -0.053 nan 8.280 nan 0.000 0.448 196 E N 3.860 124.175 120.200 0.191 0.000 1.861 196 E HA 0.197 4.546 4.350 -0.001 0.000 0.263 196 E C 0.480 177.155 176.600 0.124 0.000 1.137 196 E CA -0.002 56.470 56.400 0.121 0.000 0.944 196 E CB 0.370 30.149 29.700 0.133 0.000 1.092 196 E HN 0.726 nan 8.360 nan 0.000 0.420 197 I N 2.972 123.583 120.570 0.068 0.000 2.127 197 I HA -0.203 3.966 4.170 -0.001 0.000 0.241 197 I C -0.768 175.388 176.117 0.066 0.000 1.075 197 I CA 1.060 62.401 61.300 0.068 0.000 1.334 197 I CB -1.181 36.766 38.000 -0.089 0.000 1.040 197 I HN 0.311 nan 8.210 nan 0.000 0.405 198 P HA -0.163 nan 4.420 nan 0.000 0.216 198 P C 1.476 178.771 177.300 -0.008 0.000 1.153 198 P CA 1.419 64.518 63.100 -0.001 0.000 0.848 198 P CB 0.020 31.709 31.700 -0.018 0.000 0.787 199 Q N -0.951 118.867 119.800 0.029 0.000 2.046 199 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 199 Q C 2.117 178.161 176.000 0.074 0.000 0.975 199 Q CA 1.026 56.861 55.803 0.052 0.000 0.836 199 Q CB -1.312 27.506 28.738 0.133 0.000 0.896 199 Q HN 0.119 nan 8.270 nan 0.000 0.428 200 L N 0.061 121.352 121.223 0.113 0.000 2.046 200 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 200 L C 1.913 178.826 176.870 0.071 0.000 1.077 200 L CA 1.801 56.715 54.840 0.124 0.000 0.747 200 L CB -0.645 41.509 42.059 0.158 0.000 0.896 200 L HN 0.081 nan 8.230 nan 0.000 0.432 201 S N -0.841 114.883 115.700 0.041 0.000 2.419 201 S HA -0.207 4.263 4.470 -0.001 0.000 0.233 201 S C 1.805 176.343 174.600 -0.103 0.000 1.016 201 S CA 1.127 59.328 58.200 0.002 0.000 0.974 201 S CB -0.285 62.937 63.200 0.036 0.000 0.786 201 S HN 0.578 nan 8.310 nan 0.000 0.492 202 Q N -0.483 119.172 119.800 -0.241 0.000 2.135 202 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 202 Q C 1.296 177.014 176.000 -0.471 0.000 0.981 202 Q CA 1.636 57.164 55.803 -0.459 0.000 0.856 202 Q CB -0.221 28.034 28.738 -0.804 0.000 0.902 202 Q HN 0.725 nan 8.270 nan 0.000 0.425 203 Y N -0.567 119.718 120.300 -0.024 0.000 2.507 203 Y HA 0.178 4.728 4.550 -0.001 0.000 0.263 203 Y C 0.726 176.620 175.900 -0.010 0.000 1.093 203 Y CA -0.529 57.557 58.100 -0.023 0.000 1.285 203 Y CB 0.537 38.969 38.460 -0.045 0.000 1.115 203 Y HN -0.052 nan 8.280 nan 0.000 0.533 204 L N 1.383 122.664 121.223 0.096 0.000 2.397 204 L HA 0.035 4.374 4.340 -0.001 0.000 0.271 204 L C 0.661 177.519 176.870 -0.021 0.000 1.148 204 L CA -0.147 54.734 54.840 0.069 0.000 0.825 204 L CB 0.710 42.800 42.059 0.052 0.000 1.117 204 L HN 0.215 nan 8.230 nan 0.000 0.456 205 D N 1.245 121.631 120.400 -0.022 0.000 2.137 205 D HA -0.027 4.612 4.640 -0.001 0.000 0.202 205 D C -0.324 175.632 176.300 -0.573 0.000 0.970 205 D CA 1.634 55.504 54.000 -0.217 0.000 0.837 205 D CB 0.252 41.019 40.800 -0.055 0.000 0.981 205 D HN 0.319 nan 8.370 nan 0.000 0.475 206 Y N -1.076 119.187 120.300 -0.063 0.000 2.562 206 Y HA 0.454 5.004 4.550 -0.001 0.000 0.345 206 Y C -0.511 175.186 175.900 -0.338 0.000 1.045 206 Y CA -0.919 57.066 58.100 -0.192 0.000 1.028 206 Y CB 2.081 40.398 38.460 -0.239 0.000 1.297 206 Y HN -0.347 nan 8.280 nan 0.000 0.463 207 I N 2.292 122.759 120.570 -0.172 0.000 2.420 207 I HA 0.267 4.437 4.170 -0.001 0.000 0.282 207 I C -1.077 174.861 176.117 -0.297 0.000 1.019 207 I CA -0.514 60.614 61.300 -0.287 0.000 1.130 207 I CB 0.902 38.721 38.000 -0.302 0.000 1.262 207 I HN 0.616 nan 8.210 nan 0.000 0.454 208 H N 5.177 124.235 119.070 -0.020 0.000 2.872 208 H HA 0.306 4.862 4.556 -0.001 0.000 0.273 208 H C -0.434 174.823 175.328 -0.118 0.000 1.205 208 H CA -0.698 55.369 56.048 0.031 0.000 1.342 208 H CB 0.555 30.465 29.762 0.247 0.000 1.469 208 H HN 0.254 nan 8.280 nan 0.000 0.487 209 V N 4.855 124.674 119.914 -0.158 0.000 2.455 209 V HA -0.005 4.114 4.120 -0.001 0.000 0.273 209 V C 0.812 176.749 176.094 -0.263 0.000 1.045 209 V CA -0.137 61.956 62.300 -0.345 0.000 0.976 209 V CB 0.636 32.159 31.823 -0.501 0.000 0.993 209 V HN 0.871 nan 8.190 nan 0.000 0.475 210 M N 4.477 123.891 119.600 -0.310 0.000 3.596 210 M HA 0.086 4.566 4.480 -0.001 0.000 0.219 210 M C 0.734 176.553 176.300 -0.801 0.000 1.471 210 M CA -0.098 54.805 55.300 -0.661 0.000 1.644 210 M CB -0.288 32.059 32.600 -0.421 0.000 1.083 210 M HN 0.786 nan 8.290 nan 0.000 0.579 211 T N -0.171 114.001 114.554 -0.636 0.000 4.508 211 T HA 0.253 4.602 4.350 -0.001 0.000 0.232 211 T C -0.500 174.036 174.700 -0.273 0.000 1.027 211 T CA -0.222 61.659 62.100 -0.366 0.000 0.999 211 T CB -1.095 67.616 68.868 -0.263 0.000 1.402 211 T HN 0.520 nan 8.240 nan 0.000 1.003 212 Y N -2.838 117.459 120.300 -0.005 0.000 2.905 212 Y HA 0.521 5.071 4.550 -0.001 0.000 0.322 212 Y C -0.355 175.603 175.900 0.097 0.000 1.455 212 Y CA -2.014 56.101 58.100 0.026 0.000 1.083 212 Y CB -0.147 38.329 38.460 0.027 0.000 1.473 212 Y HN 0.113 nan 8.280 nan 0.000 0.449 213 D N 0.374 121.070 120.400 0.494 0.000 2.751 213 D HA -0.175 4.465 4.640 -0.001 0.000 0.233 213 D C 0.652 177.085 176.300 0.222 0.000 1.149 213 D CA 1.125 55.363 54.000 0.396 0.000 0.682 213 D CB -0.986 40.067 40.800 0.422 0.000 1.068 213 D HN 0.704 nan 8.370 nan 0.000 0.429 214 L N -0.796 120.485 121.223 0.096 0.000 2.418 214 L HA -0.020 4.319 4.340 -0.001 0.000 0.218 214 L C 1.067 177.737 176.870 -0.334 0.000 1.125 214 L CA 0.860 55.650 54.840 -0.084 0.000 0.835 214 L CB 0.006 41.984 42.059 -0.135 0.000 0.953 214 L HN 0.208 nan 8.230 nan 0.000 0.454 215 H N -1.172 117.894 119.070 -0.006 0.000 2.980 215 H HA 0.705 5.260 4.556 -0.001 0.000 0.367 215 H C -0.440 174.493 175.328 -0.659 0.000 1.206 215 H CA -0.182 55.742 56.048 -0.205 0.000 1.126 215 H CB 2.256 31.937 29.762 -0.135 0.000 1.838 215 H HN -0.027 nan 8.280 nan 0.000 0.552 216 G N -0.595 107.540 108.800 -1.107 0.000 2.495 216 G HA2 0.210 4.169 3.960 -0.001 0.000 0.294 216 G HA3 0.210 4.169 3.960 -0.001 0.000 0.294 216 G C 0.499 174.683 174.900 -1.193 0.000 1.397 216 G CA -0.033 44.075 45.100 -1.653 0.000 0.790 216 G HN 0.487 nan 8.290 nan 0.000 0.486 217 S N -1.207 113.944 115.700 -0.914 0.000 2.440 217 S HA -0.166 4.304 4.470 -0.001 0.000 0.238 217 S C 1.951 176.447 174.600 -0.173 0.000 1.010 217 S CA 2.082 60.060 58.200 -0.370 0.000 0.972 217 S CB -0.740 62.252 63.200 -0.347 0.000 0.774 217 S HN 1.148 nan 8.310 nan 0.000 0.501 218 W N 1.985 123.270 121.300 -0.025 0.000 2.387 218 W HA 0.123 4.782 4.660 -0.001 0.000 0.272 218 W C 1.435 177.965 176.519 0.017 0.000 1.224 218 W CA 0.736 58.077 57.345 -0.008 0.000 1.210 218 W CB -0.606 28.849 29.460 -0.008 0.000 1.125 218 W HN 0.286 nan 8.180 nan 0.000 0.572 219 E N 0.142 120.219 120.200 -0.205 0.000 2.385 219 E HA 0.136 4.485 4.350 -0.001 0.000 0.194 219 E C 1.993 178.567 176.600 -0.044 0.000 1.013 219 E CA 0.589 56.964 56.400 -0.041 0.000 0.866 219 E CB -0.276 29.372 29.700 -0.086 0.000 0.832 219 E HN 0.411 nan 8.360 nan 0.000 0.500 220 G N 0.604 109.301 108.800 -0.171 0.000 2.159 220 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.256 220 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.256 220 G C -0.319 174.098 174.900 -0.804 0.000 0.977 220 G CA 0.474 45.322 45.100 -0.419 0.000 0.652 220 G HN 0.253 nan 8.290 nan 0.000 0.531 221 Y N -0.204 119.960 120.300 -0.228 0.000 2.562 221 Y HA 0.566 5.115 4.550 -0.001 0.000 0.345 221 Y C 0.813 176.293 175.900 -0.700 0.000 1.045 221 Y CA -0.436 57.416 58.100 -0.413 0.000 1.028 221 Y CB 1.320 39.550 38.460 -0.385 0.000 1.297 221 Y HN 0.336 nan 8.280 nan 0.000 0.463 222 T N -0.474 113.499 114.554 -0.969 0.000 2.932 222 T HA 0.613 4.962 4.350 -0.001 0.000 0.312 222 T C 0.256 174.185 174.700 -1.285 0.000 1.071 222 T CA 0.173 61.168 62.100 -1.841 0.000 1.128 222 T CB 0.802 68.141 68.868 -2.548 0.000 0.984 222 T HN 1.060 nan 8.240 nan 0.000 0.549 223 G N 1.180 109.334 108.800 -1.077 0.000 2.632 223 G HA2 0.490 4.449 3.960 -0.001 0.000 0.292 223 G HA3 0.490 4.449 3.960 -0.001 0.000 0.292 223 G C -1.343 173.533 174.900 -0.040 0.000 1.465 223 G CA -0.860 43.849 45.100 -0.652 0.000 0.824 223 G HN 0.657 nan 8.290 nan 0.000 0.509 224 E N 0.183 120.398 120.200 0.025 0.000 2.343 224 E HA 0.132 4.482 4.350 -0.001 0.000 0.269 224 E C 0.781 177.539 176.600 0.263 0.000 1.047 224 E CA -0.633 55.890 56.400 0.204 0.000 0.874 224 E CB 1.988 31.746 29.700 0.097 0.000 1.033 224 E HN 0.504 nan 8.360 nan 0.000 0.409 225 N N 0.910 119.754 118.700 0.240 0.000 2.080 225 N HA -0.133 4.607 4.740 -0.001 0.000 0.189 225 N C 0.475 176.077 175.510 0.154 0.000 1.036 225 N CA 1.080 54.273 53.050 0.239 0.000 0.846 225 N CB 0.242 38.891 38.487 0.268 0.000 1.015 225 N HN 0.217 nan 8.380 nan 0.000 0.423 226 S N 0.725 116.473 115.700 0.080 0.000 2.300 226 S HA 0.379 4.848 4.470 -0.001 0.000 0.172 226 S C -2.888 171.657 174.600 -0.092 0.000 1.484 226 S CA -1.362 56.834 58.200 -0.006 0.000 1.265 226 S CB 0.270 63.458 63.200 -0.020 0.000 1.313 226 S HN 0.117 nan 8.310 nan 0.000 0.387 227 P HA 0.099 nan 4.420 nan 0.000 0.271 227 P C 0.934 178.094 177.300 -0.233 0.000 1.216 227 P CA -0.488 62.550 63.100 -0.103 0.000 0.771 227 P CB 1.023 32.726 31.700 0.005 0.000 0.864 228 L N 4.049 125.043 121.223 -0.382 0.000 2.027 228 L HA 0.002 4.341 4.340 -0.001 0.000 0.206 228 L C 0.399 176.821 176.870 -0.746 0.000 1.074 228 L CA 1.871 56.259 54.840 -0.754 0.000 0.745 228 L CB -0.891 40.554 42.059 -1.023 0.000 0.898 228 L HN 0.288 nan 8.230 nan 0.000 0.433 229 Y N -0.759 119.469 120.300 -0.121 0.000 2.659 229 Y HA 0.403 4.952 4.550 -0.001 0.000 0.333 229 Y C 0.170 176.078 175.900 0.013 0.000 1.064 229 Y CA -1.732 56.346 58.100 -0.037 0.000 1.141 229 Y CB 0.409 38.862 38.460 -0.012 0.000 1.316 229 Y HN -0.084 nan 8.280 nan 0.000 0.509 230 K N 0.187 120.725 120.400 0.230 0.000 2.258 230 K HA 0.186 4.505 4.320 -0.001 0.000 0.264 230 K C -1.150 175.538 176.600 0.146 0.000 1.007 230 K CA -0.462 55.915 56.287 0.150 0.000 0.941 230 K CB 0.539 33.096 32.500 0.094 0.000 0.966 230 K HN 0.663 nan 8.250 nan 0.000 0.480 231 Y N 2.964 123.269 120.300 0.008 0.000 2.336 231 Y HA 0.072 4.622 4.550 -0.001 0.000 0.331 231 Y C -1.515 174.362 175.900 -0.037 0.000 1.211 231 Y CA -1.835 56.247 58.100 -0.029 0.000 1.346 231 Y CB 0.911 39.321 38.460 -0.083 0.000 1.271 231 Y HN 0.588 nan 8.280 nan 0.000 0.538 232 P HA -0.198 nan 4.420 nan 0.000 0.218 232 P C 0.985 178.217 177.300 -0.114 0.000 1.146 232 P CA 2.257 65.200 63.100 -0.261 0.000 0.813 232 P CB -0.178 31.312 31.700 -0.351 0.000 0.778 233 T N -4.799 109.751 114.554 -0.006 0.000 3.148 233 T HA 0.018 4.368 4.350 -0.001 0.000 0.253 233 T C 0.475 175.172 174.700 -0.005 0.000 1.134 233 T CA -0.104 62.010 62.100 0.024 0.000 1.051 233 T CB -0.743 68.167 68.868 0.070 0.000 0.959 233 T HN -0.070 nan 8.240 nan 0.000 0.525 234 D N 3.906 124.317 120.400 0.018 0.000 2.342 234 D HA 0.261 4.901 4.640 -0.001 0.000 0.260 234 D C 0.634 176.885 176.300 -0.082 0.000 1.278 234 D CA 0.372 54.355 54.000 -0.028 0.000 0.910 234 D CB 0.884 41.690 40.800 0.009 0.000 1.079 234 D HN 0.603 nan 8.370 nan 0.000 0.496 235 T N -1.602 112.884 114.554 -0.114 0.000 2.910 235 T HA 0.703 5.052 4.350 -0.001 0.000 0.287 235 T C 0.914 175.495 174.700 -0.199 0.000 1.050 235 T CA -0.237 61.781 62.100 -0.138 0.000 1.011 235 T CB 1.983 70.791 68.868 -0.100 0.000 1.195 235 T HN 0.421 nan 8.240 nan 0.000 0.540 236 G N 1.568 110.242 108.800 -0.210 0.000 2.614 236 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.303 236 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.303 236 G C 1.280 175.871 174.900 -0.516 0.000 1.270 236 G CA 1.885 46.830 45.100 -0.258 0.000 0.988 236 G HN 2.039 nan 8.290 nan 0.000 0.551 237 S N 0.322 115.756 115.700 -0.443 0.000 2.419 237 S HA -0.115 4.354 4.470 -0.001 0.000 0.233 237 S C 1.897 176.162 174.600 -0.559 0.000 1.016 237 S CA 1.838 59.677 58.200 -0.602 0.000 0.974 237 S CB -0.269 62.819 63.200 -0.187 0.000 0.786 237 S HN 0.641 nan 8.310 nan 0.000 0.492 238 N N 2.677 121.172 118.700 -0.341 0.000 2.289 238 N HA 0.078 4.817 4.740 -0.001 0.000 0.184 238 N C 1.679 177.044 175.510 -0.241 0.000 1.016 238 N CA 1.222 54.150 53.050 -0.204 0.000 0.872 238 N CB -0.786 37.636 38.487 -0.109 0.000 0.973 238 N HN 0.666 nan 8.380 nan 0.000 0.433 239 A N -0.340 122.230 122.820 -0.417 0.000 2.216 239 A HA -0.099 4.221 4.320 -0.001 0.000 0.214 239 A C 0.898 178.284 177.584 -0.329 0.000 1.160 239 A CA 0.731 52.565 52.037 -0.338 0.000 0.725 239 A CB -0.524 18.266 19.000 -0.349 0.000 0.784 239 A HN 0.257 nan 8.150 nan 0.000 0.472 240 Y N -0.875 119.197 120.300 -0.379 0.000 2.482 240 Y HA 0.292 4.841 4.550 -0.001 0.000 0.270 240 Y C 0.876 176.683 175.900 -0.154 0.000 1.152 240 Y CA -0.733 57.048 58.100 -0.532 0.000 1.292 240 Y CB -0.441 37.712 38.460 -0.512 0.000 1.070 240 Y HN 0.130 nan 8.280 nan 0.000 0.528 241 L N 2.972 124.189 121.223 -0.010 0.000 2.583 241 L HA 0.169 4.508 4.340 -0.001 0.000 0.239 241 L C -0.554 176.311 176.870 -0.007 0.000 1.347 241 L CA -0.101 54.707 54.840 -0.054 0.000 1.246 241 L CB -1.239 40.688 42.059 -0.221 0.000 1.496 241 L HN 0.323 nan 8.230 nan 0.000 0.413 242 N N -2.845 115.883 118.700 0.046 0.000 2.710 242 N HA 0.253 4.992 4.740 -0.001 0.000 0.257 242 N C 0.287 175.784 175.510 -0.021 0.000 1.327 242 N CA -0.966 52.089 53.050 0.009 0.000 0.861 242 N CB 1.248 39.761 38.487 0.044 0.000 1.532 242 N HN -0.239 nan 8.380 nan 0.000 0.499 243 V N -0.149 119.653 119.914 -0.186 0.000 2.287 243 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 243 V C 1.896 177.867 176.094 -0.205 0.000 1.053 243 V CA 2.349 64.479 62.300 -0.284 0.000 1.027 243 V CB -0.719 30.774 31.823 -0.551 0.000 0.646 243 V HN 0.930 nan 8.190 nan 0.000 0.447 244 D N -1.117 119.119 120.400 -0.274 0.000 2.092 244 D HA -0.266 4.374 4.640 -0.001 0.000 0.193 244 D C 2.108 178.598 176.300 0.316 0.000 0.994 244 D CA 1.907 55.971 54.000 0.105 0.000 0.828 244 D CB -0.067 40.856 40.800 0.206 0.000 0.963 244 D HN 0.527 nan 8.370 nan 0.000 0.450 245 Y N 1.149 121.557 120.300 0.181 0.000 2.165 245 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 245 Y C 2.358 178.384 175.900 0.211 0.000 1.155 245 Y CA 1.446 59.673 58.100 0.212 0.000 1.164 245 Y CB -0.324 38.259 38.460 0.205 0.000 0.978 245 Y HN -0.145 nan 8.280 nan 0.000 0.513 246 V N -0.101 119.972 119.914 0.264 0.000 2.307 246 V HA -0.347 3.772 4.120 -0.001 0.000 0.245 246 V C 2.356 178.602 176.094 0.254 0.000 1.045 246 V CA 1.972 64.410 62.300 0.229 0.000 1.024 246 V CB -0.631 31.292 31.823 0.167 0.000 0.651 246 V HN 0.408 nan 8.190 nan 0.000 0.449 247 M N 0.107 119.810 119.600 0.171 0.000 2.117 247 M HA -0.127 4.353 4.480 -0.001 0.000 0.262 247 M C 2.038 178.476 176.300 0.230 0.000 1.065 247 M CA 1.501 56.848 55.300 0.078 0.000 1.114 247 M CB -1.624 30.911 32.600 -0.108 0.000 1.361 247 M HN 0.399 nan 8.290 nan 0.000 0.408 248 N N -0.617 118.246 118.700 0.272 0.000 2.244 248 N HA -0.161 4.578 4.740 -0.001 0.000 0.183 248 N C 1.751 177.279 175.510 0.030 0.000 1.016 248 N CA 0.922 54.091 53.050 0.199 0.000 0.866 248 N CB -0.306 38.273 38.487 0.153 0.000 0.980 248 N HN 0.404 nan 8.380 nan 0.000 0.430 249 Y N -0.003 120.191 120.300 -0.177 0.000 2.145 249 Y HA -0.209 4.341 4.550 -0.001 0.000 0.286 249 Y C 1.951 177.763 175.900 -0.147 0.000 1.145 249 Y CA 1.634 59.574 58.100 -0.267 0.000 1.148 249 Y CB -0.427 37.823 38.460 -0.350 0.000 0.981 249 Y HN 0.006 nan 8.280 nan 0.000 0.507 250 W N 1.034 122.374 121.300 0.068 0.000 2.355 250 W HA -0.182 4.477 4.660 -0.001 0.000 0.309 250 W C 2.703 179.200 176.519 -0.036 0.000 1.206 250 W CA 2.168 59.521 57.345 0.013 0.000 1.284 250 W CB -0.411 29.048 29.460 -0.002 0.000 1.145 250 W HN -0.045 nan 8.180 nan 0.000 0.502 251 K N 0.347 120.891 120.400 0.240 0.000 2.002 251 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 251 K C 1.490 178.105 176.600 0.025 0.000 1.048 251 K CA 2.062 58.455 56.287 0.176 0.000 0.930 251 K CB -0.447 32.214 32.500 0.268 0.000 0.714 251 K HN -0.045 nan 8.250 nan 0.000 0.438 252 D N 0.663 121.024 120.400 -0.063 0.000 2.178 252 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 252 D C 0.994 177.166 176.300 -0.213 0.000 0.980 252 D CA 0.913 54.826 54.000 -0.146 0.000 0.842 252 D CB -0.171 40.506 40.800 -0.204 0.000 0.948 252 D HN 0.283 nan 8.370 nan 0.000 0.472 253 N N -0.648 117.868 118.700 -0.308 0.000 2.276 253 N HA 0.173 4.912 4.740 -0.001 0.000 0.212 253 N C 1.025 176.433 175.510 -0.169 0.000 1.127 253 N CA 0.511 53.366 53.050 -0.326 0.000 0.834 253 N CB 1.735 39.865 38.487 -0.596 0.000 1.014 253 N HN 0.240 nan 8.380 nan 0.000 0.491 254 G N -0.215 108.540 108.800 -0.076 0.000 2.425 254 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.177 254 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.177 254 G C 0.006 174.929 174.900 0.039 0.000 0.999 254 G CA -0.058 45.029 45.100 -0.021 0.000 0.723 254 G HN 0.426 nan 8.290 nan 0.000 0.491 255 A N 1.467 124.353 122.820 0.109 0.000 2.309 255 A HA 0.738 5.058 4.320 -0.001 0.000 0.290 255 A C -2.143 175.509 177.584 0.114 0.000 1.206 255 A CA -1.200 50.927 52.037 0.150 0.000 0.850 255 A CB 0.324 19.497 19.000 0.287 0.000 1.118 255 A HN 0.080 nan 8.150 nan 0.000 0.523 256 P HA 0.122 nan 4.420 nan 0.000 0.264 256 P C 0.984 178.355 177.300 0.119 0.000 1.193 256 P CA 0.603 63.739 63.100 0.059 0.000 0.763 256 P CB 0.944 32.652 31.700 0.015 0.000 0.810 257 A N 4.962 127.861 122.820 0.132 0.000 1.917 257 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 257 A C 1.875 179.605 177.584 0.243 0.000 1.182 257 A CA 1.833 54.006 52.037 0.227 0.000 0.633 257 A CB -0.991 18.015 19.000 0.010 0.000 0.819 257 A HN 0.676 nan 8.150 nan 0.000 0.448 258 E N 0.309 120.586 120.200 0.128 0.000 2.265 258 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 258 E C 1.426 178.130 176.600 0.174 0.000 0.996 258 E CA 1.468 57.946 56.400 0.130 0.000 0.832 258 E CB -0.319 29.414 29.700 0.055 0.000 0.756 258 E HN 0.677 nan 8.360 nan 0.000 0.491 259 K N 0.273 120.744 120.400 0.119 0.000 2.379 259 K HA 0.231 4.550 4.320 -0.001 0.000 0.194 259 K C 0.625 177.328 176.600 0.172 0.000 1.031 259 K CA -0.111 56.227 56.287 0.084 0.000 1.037 259 K CB 0.353 32.821 32.500 -0.052 0.000 0.824 259 K HN 0.091 nan 8.250 nan 0.000 0.516 260 L N 2.515 123.842 121.223 0.174 0.000 2.319 260 L HA 0.188 4.527 4.340 -0.001 0.000 0.280 260 L C -0.332 176.596 176.870 0.096 0.000 1.099 260 L CA -0.339 54.545 54.840 0.075 0.000 0.828 260 L CB 0.710 42.803 42.059 0.057 0.000 1.150 260 L HN -0.038 nan 8.230 nan 0.000 0.442 261 I N 4.494 125.082 120.570 0.030 0.000 2.389 261 I HA 0.255 4.425 4.170 -0.001 0.000 0.288 261 I C 0.097 176.250 176.117 0.060 0.000 0.999 261 I CA -0.605 60.759 61.300 0.108 0.000 1.129 261 I CB 1.731 39.861 38.000 0.217 0.000 1.288 261 I HN 0.144 nan 8.210 nan 0.000 0.444 262 V N 5.289 125.264 119.914 0.102 0.000 2.555 262 V HA 0.345 4.464 4.120 -0.001 0.000 0.286 262 V C 1.078 177.293 176.094 0.201 0.000 1.044 262 V CA -0.414 61.934 62.300 0.079 0.000 1.026 262 V CB 1.142 33.073 31.823 0.180 0.000 0.981 262 V HN 0.926 nan 8.190 nan 0.000 0.480 263 G N 3.964 112.787 108.800 0.039 0.000 2.355 263 G HA2 0.521 4.480 3.960 -0.001 0.000 0.276 263 G HA3 0.521 4.480 3.960 -0.001 0.000 0.276 263 G C -1.053 173.936 174.900 0.148 0.000 1.198 263 G CA -0.159 45.052 45.100 0.186 0.000 0.876 263 G HN 0.437 nan 8.290 nan 0.000 0.478 264 F N 3.952 124.034 119.950 0.221 0.000 2.460 264 F HA 0.408 4.935 4.527 -0.001 0.000 0.341 264 F C -1.973 173.950 175.800 0.205 0.000 1.130 264 F CA -2.403 55.600 58.000 0.005 0.000 0.962 264 F CB 3.185 41.923 39.000 -0.438 0.000 1.171 264 F HN 0.250 nan 8.300 nan 0.000 0.436 265 P HA 0.198 nan 4.420 nan 0.000 0.297 265 P C 0.019 177.455 177.300 0.227 0.000 1.319 265 P CA -0.546 62.542 63.100 -0.020 0.000 0.810 265 P CB 1.340 32.654 31.700 -0.644 0.000 0.947 266 T N 0.712 115.433 114.554 0.278 0.000 3.284 266 T HA 0.341 4.690 4.350 -0.001 0.000 0.249 266 T C 0.106 174.964 174.700 0.263 0.000 0.944 266 T CA -0.312 61.903 62.100 0.191 0.000 0.919 266 T CB -1.329 67.651 68.868 0.187 0.000 1.089 266 T HN 0.488 nan 8.240 nan 0.000 0.576 267 Y N -2.381 118.014 120.300 0.158 0.000 2.625 267 Y HA 0.827 5.377 4.550 -0.001 0.000 0.338 267 Y C -0.243 175.759 175.900 0.170 0.000 1.123 267 Y CA -1.859 56.319 58.100 0.130 0.000 1.046 267 Y CB 0.882 39.381 38.460 0.065 0.000 1.299 267 Y HN 0.160 nan 8.280 nan 0.000 0.464 268 G N 0.003 108.964 108.800 0.269 0.000 2.630 268 G HA2 0.479 4.439 3.960 -0.001 0.000 0.296 268 G HA3 0.479 4.439 3.960 -0.001 0.000 0.296 268 G C -1.956 173.037 174.900 0.155 0.000 1.285 268 G CA -1.059 44.180 45.100 0.231 0.000 0.958 268 G HN 0.780 nan 8.290 nan 0.000 0.479 269 H N 0.574 119.757 119.070 0.188 0.000 2.458 269 H HA 0.287 4.842 4.556 -0.001 0.000 0.330 269 H C -0.271 175.019 175.328 -0.062 0.000 1.111 269 H CA -0.366 55.691 56.048 0.014 0.000 1.245 269 H CB 1.965 31.704 29.762 -0.038 0.000 1.456 269 H HN 0.628 nan 8.280 nan 0.000 0.488 270 N N 1.776 120.311 118.700 -0.275 0.000 2.402 270 N HA 0.424 5.163 4.740 -0.001 0.000 0.294 270 N C -1.349 173.932 175.510 -0.381 0.000 1.203 270 N CA -0.563 52.326 53.050 -0.269 0.000 0.838 270 N CB 1.324 39.312 38.487 -0.831 0.000 1.306 270 N HN 0.218 nan 8.380 nan 0.000 0.510 271 F N -0.949 118.963 119.950 -0.064 0.000 2.613 271 F HA 0.468 4.994 4.527 -0.001 0.000 0.310 271 F C -0.512 175.268 175.800 -0.033 0.000 1.085 271 F CA -1.054 56.919 58.000 -0.045 0.000 0.945 271 F CB 1.518 40.497 39.000 -0.034 0.000 1.298 271 F HN 0.209 nan 8.300 nan 0.000 0.455 272 I N 3.768 124.415 120.570 0.129 0.000 2.312 272 I HA 0.238 4.408 4.170 -0.001 0.000 0.291 272 I C -0.071 176.080 176.117 0.057 0.000 1.031 272 I CA -0.405 60.945 61.300 0.083 0.000 1.293 272 I CB 0.536 38.556 38.000 0.033 0.000 1.403 272 I HN 0.415 nan 8.210 nan 0.000 0.484 273 L N 5.411 126.671 121.223 0.061 0.000 2.453 273 L HA 0.093 4.433 4.340 -0.001 0.000 0.272 273 L C 1.618 178.468 176.870 -0.034 0.000 1.182 273 L CA 0.100 54.926 54.840 -0.023 0.000 0.858 273 L CB 0.575 42.636 42.059 0.003 0.000 1.120 273 L HN 0.613 nan 8.230 nan 0.000 0.474 274 S N 1.328 116.978 115.700 -0.082 0.000 2.428 274 S HA -0.065 4.405 4.470 -0.001 0.000 0.230 274 S C 0.599 175.171 174.600 -0.046 0.000 1.014 274 S CA 0.863 59.022 58.200 -0.069 0.000 0.957 274 S CB -0.231 62.907 63.200 -0.102 0.000 0.784 274 S HN 0.698 nan 8.310 nan 0.000 0.499 275 N N -0.049 118.620 118.700 -0.052 0.000 2.549 275 N HA 0.311 5.051 4.740 -0.001 0.000 0.290 275 N C -2.856 172.638 175.510 -0.027 0.000 1.122 275 N CA -1.897 51.133 53.050 -0.033 0.000 0.885 275 N CB 1.710 40.171 38.487 -0.042 0.000 1.455 275 N HN -0.259 nan 8.380 nan 0.000 0.521 276 P HA -0.028 nan 4.420 nan 0.000 0.223 276 P C 0.735 178.046 177.300 0.018 0.000 1.144 276 P CA 0.990 64.117 63.100 0.044 0.000 0.783 276 P CB 0.460 32.209 31.700 0.082 0.000 0.771 277 S N -1.532 114.168 115.700 0.000 0.000 2.461 277 S HA -0.031 4.438 4.470 -0.001 0.000 0.228 277 S C 1.040 175.609 174.600 -0.051 0.000 1.005 277 S CA 0.432 58.628 58.200 -0.006 0.000 0.942 277 S CB -0.634 62.568 63.200 0.003 0.000 0.776 277 S HN 0.157 nan 8.310 nan 0.000 0.514 278 N N 1.820 120.469 118.700 -0.086 0.000 2.527 278 N HA 0.180 4.919 4.740 -0.001 0.000 0.236 278 N C 0.088 175.468 175.510 -0.216 0.000 0.999 278 N CA 0.057 53.028 53.050 -0.130 0.000 0.935 278 N CB 1.164 39.579 38.487 -0.121 0.000 1.132 278 N HN 0.205 nan 8.380 nan 0.000 0.511 279 T N -0.785 113.620 114.554 -0.248 0.000 3.111 279 T HA 0.342 4.692 4.350 -0.001 0.000 0.284 279 T C 0.863 175.462 174.700 -0.168 0.000 0.983 279 T CA -0.418 61.491 62.100 -0.318 0.000 0.900 279 T CB 0.023 68.404 68.868 -0.812 0.000 1.132 279 T HN 0.247 nan 8.240 nan 0.000 0.531 280 G N 1.591 110.255 108.800 -0.228 0.000 2.563 280 G HA2 0.549 4.508 3.960 -0.001 0.000 0.283 280 G HA3 0.549 4.508 3.960 -0.001 0.000 0.283 280 G C -0.075 174.494 174.900 -0.552 0.000 1.309 280 G CA -0.924 44.027 45.100 -0.249 0.000 1.022 280 G HN 0.362 nan 8.290 nan 0.000 0.501 281 I N 1.046 121.248 120.570 -0.612 0.000 2.598 281 I HA 0.246 4.416 4.170 -0.001 0.000 0.284 281 I C 1.505 177.163 176.117 -0.765 0.000 1.140 281 I CA 1.677 62.458 61.300 -0.865 0.000 1.420 281 I CB 0.038 37.293 38.000 -1.243 0.000 1.387 281 I HN 0.994 nan 8.210 nan 0.000 0.553 282 G N 4.785 113.131 108.800 -0.757 0.000 2.157 282 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.239 282 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.239 282 G C 0.486 175.161 174.900 -0.375 0.000 0.982 282 G CA 0.002 44.768 45.100 -0.557 0.000 0.650 282 G HN 0.995 nan 8.290 nan 0.000 0.527 283 A N 0.735 123.271 122.820 -0.473 0.000 2.462 283 A HA 0.638 4.957 4.320 -0.001 0.000 0.243 283 A C -1.559 175.879 177.584 -0.243 0.000 1.076 283 A CA -0.584 51.246 52.037 -0.346 0.000 0.773 283 A CB 0.198 18.915 19.000 -0.473 0.000 1.010 283 A HN 0.176 nan 8.150 nan 0.000 0.493 284 P HA 0.234 nan 4.420 nan 0.000 0.268 284 P C -0.032 177.088 177.300 -0.299 0.000 1.204 284 P CA 0.292 63.248 63.100 -0.240 0.000 0.768 284 P CB 0.814 32.418 31.700 -0.159 0.000 0.842 285 T N -1.862 112.481 114.554 -0.353 0.000 2.930 285 T HA 0.518 4.868 4.350 -0.001 0.000 0.290 285 T C 0.642 175.242 174.700 -0.167 0.000 1.052 285 T CA -0.522 61.455 62.100 -0.205 0.000 1.017 285 T CB 1.402 70.213 68.868 -0.094 0.000 1.137 285 T HN 0.261 nan 8.240 nan 0.000 0.511 286 S N -0.928 114.721 115.700 -0.085 0.000 2.603 286 S HA 0.648 5.117 4.470 -0.001 0.000 0.232 286 S C 0.880 175.453 174.600 -0.044 0.000 1.016 286 S CA 0.024 58.181 58.200 -0.071 0.000 0.976 286 S CB -0.065 63.105 63.200 -0.051 0.000 0.921 286 S HN 1.694 nan 8.310 nan 0.000 0.516 287 G N 0.483 109.265 108.800 -0.030 0.000 2.341 287 G HA2 0.487 4.447 3.960 -0.001 0.000 0.293 287 G HA3 0.487 4.447 3.960 -0.001 0.000 0.293 287 G C -0.972 173.895 174.900 -0.057 0.000 1.298 287 G CA -0.479 44.602 45.100 -0.031 0.000 0.868 287 G HN 0.769 nan 8.290 nan 0.000 0.540 288 A N -0.552 122.217 122.820 -0.085 0.000 2.498 288 A HA 0.661 4.981 4.320 -0.001 0.000 0.239 288 A C 1.250 178.747 177.584 -0.145 0.000 1.068 288 A CA 1.103 53.045 52.037 -0.159 0.000 0.766 288 A CB 0.067 19.004 19.000 -0.104 0.000 1.003 288 A HN 2.182 nan 8.150 nan 0.000 0.497 289 G N 1.093 109.755 108.800 -0.230 0.000 2.621 289 G HA2 0.508 4.468 3.960 -0.001 0.000 0.271 289 G HA3 0.508 4.468 3.960 -0.001 0.000 0.271 289 G C -2.734 172.027 174.900 -0.232 0.000 1.236 289 G CA -1.218 43.740 45.100 -0.236 0.000 0.958 289 G HN 0.569 nan 8.290 nan 0.000 0.512 290 P HA 0.323 nan 4.420 nan 0.000 0.271 290 P C 0.006 177.326 177.300 0.033 0.000 1.216 290 P CA -0.160 62.935 63.100 -0.009 0.000 0.776 290 P CB 0.776 32.566 31.700 0.150 0.000 0.881 291 A N 3.282 126.152 122.820 0.084 0.000 2.531 291 A HA 0.427 4.747 4.320 -0.001 0.000 0.236 291 A C 1.062 178.838 177.584 0.320 0.000 1.062 291 A CA 0.516 52.640 52.037 0.146 0.000 0.760 291 A CB -0.632 18.423 19.000 0.091 0.000 0.995 291 A HN 0.625 nan 8.150 nan 0.000 0.501 292 G N 1.279 110.309 108.800 0.382 0.000 2.503 292 G HA2 0.450 4.409 3.960 -0.001 0.000 0.257 292 G HA3 0.450 4.409 3.960 -0.001 0.000 0.257 292 G C -1.249 173.708 174.900 0.095 0.000 1.214 292 G CA -0.771 44.469 45.100 0.234 0.000 0.839 292 G HN 0.550 nan 8.290 nan 0.000 0.559 293 P HA -0.025 nan 4.420 nan 0.000 0.233 293 P C 0.200 177.373 177.300 -0.212 0.000 1.167 293 P CA 1.044 64.077 63.100 -0.112 0.000 0.770 293 P CB 0.203 31.786 31.700 -0.196 0.000 0.837 294 Y N -0.074 120.273 120.300 0.078 0.000 2.472 294 Y HA 0.354 4.903 4.550 -0.001 0.000 0.288 294 Y C 2.784 178.776 175.900 0.152 0.000 1.154 294 Y CA 0.763 58.952 58.100 0.149 0.000 1.238 294 Y CB -0.829 37.787 38.460 0.261 0.000 1.287 294 Y HN -0.155 nan 8.280 nan 0.000 0.524 295 A N -0.147 122.830 122.820 0.263 0.000 2.123 295 A HA 0.059 4.378 4.320 -0.001 0.000 0.214 295 A C 0.822 178.513 177.584 0.179 0.000 1.152 295 A CA 0.448 52.612 52.037 0.212 0.000 0.728 295 A CB -0.167 18.913 19.000 0.133 0.000 0.814 295 A HN 0.256 nan 8.150 nan 0.000 0.464 296 K N 0.123 120.611 120.400 0.146 0.000 3.069 296 K HA -0.164 4.155 4.320 -0.001 0.000 0.267 296 K C -0.964 175.691 176.600 0.091 0.000 1.082 296 K CA 1.227 57.581 56.287 0.112 0.000 0.782 296 K CB -2.324 30.238 32.500 0.105 0.000 1.230 296 K HN 0.827 nan 8.250 nan 0.000 0.488 297 E N 0.673 120.928 120.200 0.091 0.000 2.114 297 E HA 0.261 4.610 4.350 -0.001 0.000 0.266 297 E C -0.536 176.070 176.600 0.010 0.000 0.896 297 E CA -0.500 55.926 56.400 0.043 0.000 0.750 297 E CB 1.184 30.900 29.700 0.027 0.000 1.121 297 E HN 0.033 nan 8.360 nan 0.000 0.413 298 S N 1.730 117.428 115.700 -0.005 0.000 2.626 298 S HA 0.123 4.592 4.470 -0.001 0.000 0.303 298 S C 1.339 175.891 174.600 -0.081 0.000 1.256 298 S CA 1.064 59.244 58.200 -0.033 0.000 1.069 298 S CB 0.335 63.525 63.200 -0.017 0.000 0.807 298 S HN 0.927 nan 8.310 nan 0.000 0.500 299 G N 2.661 111.367 108.800 -0.157 0.000 2.168 299 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.263 299 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.263 299 G C -0.027 174.707 174.900 -0.278 0.000 0.977 299 G CA 0.035 44.999 45.100 -0.227 0.000 0.659 299 G HN 0.585 nan 8.290 nan 0.000 0.533 300 I N -0.820 119.597 120.570 -0.256 0.000 2.569 300 I HA 0.521 4.691 4.170 -0.001 0.000 0.290 300 I C -0.943 175.157 176.117 -0.027 0.000 1.088 300 I CA -1.237 59.948 61.300 -0.191 0.000 1.047 300 I CB 1.593 39.491 38.000 -0.169 0.000 1.237 300 I HN 0.035 nan 8.210 nan 0.000 0.421 301 W N 3.958 125.210 121.300 -0.080 0.000 2.656 301 W HA 0.677 5.336 4.660 -0.001 0.000 0.327 301 W C 0.276 176.736 176.519 -0.098 0.000 1.041 301 W CA -1.290 55.978 57.345 -0.128 0.000 1.229 301 W CB 1.896 31.243 29.460 -0.189 0.000 1.397 301 W HN 0.562 nan 8.180 nan 0.000 0.479 302 A N 2.639 125.445 122.820 -0.023 0.000 2.507 302 A HA -0.037 4.282 4.320 -0.001 0.000 0.235 302 A C 0.866 178.342 177.584 -0.180 0.000 1.070 302 A CA 0.181 52.102 52.037 -0.193 0.000 0.768 302 A CB 0.136 18.692 19.000 -0.741 0.000 1.011 302 A HN 0.716 nan 8.150 nan 0.000 0.502 303 Y N 1.875 122.090 120.300 -0.141 0.000 2.151 303 Y HA -0.363 4.187 4.550 -0.001 0.000 0.284 303 Y C 2.074 177.882 175.900 -0.153 0.000 1.166 303 Y CA 2.859 60.910 58.100 -0.082 0.000 1.163 303 Y CB -0.866 37.592 38.460 -0.003 0.000 0.974 303 Y HN 0.832 nan 8.280 nan 0.000 0.511 304 Y N -1.007 119.115 120.300 -0.296 0.000 2.274 304 Y HA -0.082 4.467 4.550 -0.001 0.000 0.290 304 Y C 1.977 177.522 175.900 -0.592 0.000 1.145 304 Y CA 1.335 59.090 58.100 -0.575 0.000 1.203 304 Y CB -1.098 36.835 38.460 -0.878 0.000 0.984 304 Y HN 0.153 nan 8.280 nan 0.000 0.533 305 E N 1.018 120.750 120.200 -0.780 0.000 2.106 305 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 305 E C 2.109 178.383 176.600 -0.543 0.000 0.984 305 E CA 1.463 57.507 56.400 -0.594 0.000 0.806 305 E CB -0.201 29.108 29.700 -0.651 0.000 0.750 305 E HN 0.597 nan 8.360 nan 0.000 0.458 306 I N 0.670 120.994 120.570 -0.410 0.000 2.286 306 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 306 I C 2.338 178.295 176.117 -0.267 0.000 1.115 306 I CA 0.543 61.658 61.300 -0.308 0.000 1.392 306 I CB -0.284 37.509 38.000 -0.344 0.000 1.065 306 I HN 0.241 nan 8.210 nan 0.000 0.418 307 c N 0.494 118.886 118.600 -0.346 0.000 2.425 307 c HA -0.158 4.411 4.570 -0.001 0.000 0.277 307 c C 3.021 177.060 174.090 -0.085 0.000 1.280 307 c CA 1.509 57.698 56.329 -0.234 0.000 1.744 307 c CB -1.158 41.193 42.510 -0.265 0.000 1.989 307 c HN 0.519 nan 8.230 nan 0.000 0.491 308 T N 0.878 115.412 114.554 -0.034 0.000 2.684 308 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 308 T C 1.511 176.196 174.700 -0.026 0.000 1.036 308 T CA 1.690 63.793 62.100 0.006 0.000 1.148 308 T CB -0.486 68.411 68.868 0.048 0.000 0.863 308 T HN 0.475 nan 8.240 nan 0.000 0.436 309 F N 1.825 121.607 119.950 -0.280 0.000 2.091 309 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 309 F C 1.979 177.701 175.800 -0.129 0.000 1.103 309 F CA 1.170 59.033 58.000 -0.229 0.000 1.228 309 F CB -0.629 38.206 39.000 -0.274 0.000 0.984 309 F HN 0.084 nan 8.300 nan 0.000 0.477 310 L N -0.419 120.746 121.223 -0.097 0.000 2.056 310 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 310 L C 2.515 179.299 176.870 -0.144 0.000 1.078 310 L CA 1.443 56.188 54.840 -0.159 0.000 0.749 310 L CB -0.801 41.213 42.059 -0.076 0.000 0.901 310 L HN 0.036 nan 8.230 nan 0.000 0.433 311 K N 0.193 120.532 120.400 -0.101 0.000 2.103 311 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 311 K C 1.244 177.788 176.600 -0.094 0.000 1.048 311 K CA 1.199 57.435 56.287 -0.085 0.000 0.930 311 K CB -0.010 32.451 32.500 -0.065 0.000 0.716 311 K HN 0.316 nan 8.250 nan 0.000 0.444 312 N N -0.603 118.032 118.700 -0.108 0.000 2.276 312 N HA 0.035 4.775 4.740 -0.001 0.000 0.212 312 N C 0.318 175.743 175.510 -0.141 0.000 1.127 312 N CA 0.812 53.803 53.050 -0.100 0.000 0.834 312 N CB 1.440 39.890 38.487 -0.063 0.000 1.014 312 N HN 0.391 nan 8.380 nan 0.000 0.491 313 G N 0.031 108.719 108.800 -0.186 0.000 2.154 313 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.186 313 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.186 313 G C 0.267 174.994 174.900 -0.288 0.000 1.000 313 G CA -0.094 44.891 45.100 -0.192 0.000 0.664 313 G HN 0.521 nan 8.290 nan 0.000 0.513 314 A N 0.465 122.997 122.820 -0.480 0.000 2.531 314 A HA 0.551 4.870 4.320 -0.001 0.000 0.236 314 A C 0.939 178.242 177.584 -0.467 0.000 1.062 314 A CA 1.407 53.036 52.037 -0.680 0.000 0.760 314 A CB 0.159 18.311 19.000 -1.413 0.000 0.995 314 A HN 0.909 nan 8.150 nan 0.000 0.501 315 T N 3.461 117.695 114.554 -0.533 0.000 2.814 315 T HA 0.276 4.625 4.350 -0.001 0.000 0.297 315 T C 0.166 174.555 174.700 -0.519 0.000 0.956 315 T CA 0.269 62.032 62.100 -0.561 0.000 1.123 315 T CB 0.287 68.638 68.868 -0.862 0.000 0.902 315 T HN 0.656 nan 8.240 nan 0.000 0.528 316 Q N 1.313 120.938 119.800 -0.292 0.000 2.243 316 Q HA 0.583 4.922 4.340 -0.001 0.000 0.252 316 Q C 0.327 176.194 176.000 -0.222 0.000 0.909 316 Q CA -0.740 54.950 55.803 -0.188 0.000 0.922 316 Q CB 1.668 30.363 28.738 -0.073 0.000 1.215 316 Q HN 0.821 nan 8.270 nan 0.000 0.427 317 G N 1.256 109.805 108.800 -0.418 0.000 2.498 317 G HA2 0.496 4.455 3.960 -0.001 0.000 0.312 317 G HA3 0.496 4.455 3.960 -0.001 0.000 0.312 317 G C -2.082 172.565 174.900 -0.423 0.000 1.230 317 G CA -0.487 44.195 45.100 -0.697 0.000 0.968 317 G HN 0.591 nan 8.290 nan 0.000 0.481 318 W N 2.375 123.496 121.300 -0.297 0.000 2.619 318 W HA 0.374 5.033 4.660 -0.001 0.000 0.327 318 W C -1.451 175.185 176.519 0.195 0.000 1.027 318 W CA -0.661 56.655 57.345 -0.048 0.000 1.233 318 W CB 2.217 31.675 29.460 -0.004 0.000 1.370 318 W HN 0.460 nan 8.180 nan 0.000 0.453 319 D N 4.469 124.689 120.400 -0.299 0.000 2.483 319 D HA 0.298 4.937 4.640 -0.001 0.000 0.220 319 D C 1.087 177.163 176.300 -0.373 0.000 1.173 319 D CA 0.274 54.218 54.000 -0.094 0.000 0.964 319 D CB 1.126 41.911 40.800 -0.025 0.000 1.046 319 D HN 0.408 nan 8.370 nan 0.000 0.517 320 A N 5.298 128.101 122.820 -0.029 0.000 1.877 320 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 320 A C -0.390 177.271 177.584 0.129 0.000 1.186 320 A CA 0.887 53.026 52.037 0.169 0.000 0.620 320 A CB -1.113 18.080 19.000 0.321 0.000 0.822 320 A HN 0.461 nan 8.150 nan 0.000 0.443 321 P HA -0.150 nan 4.420 nan 0.000 0.216 321 P C 1.137 178.539 177.300 0.170 0.000 1.150 321 P CA 1.328 64.470 63.100 0.071 0.000 0.837 321 P CB -0.042 31.617 31.700 -0.068 0.000 0.786 322 Q N -1.346 118.516 119.800 0.103 0.000 2.282 322 Q HA 0.053 4.393 4.340 -0.001 0.000 0.206 322 Q C -0.217 175.729 176.000 -0.090 0.000 0.878 322 Q CA -0.022 55.812 55.803 0.052 0.000 0.944 322 Q CB 0.252 29.014 28.738 0.040 0.000 1.100 322 Q HN 0.145 nan 8.270 nan 0.000 0.509 323 E N -0.014 120.111 120.200 -0.124 0.000 2.476 323 E HA -0.149 4.200 4.350 -0.001 0.000 0.251 323 E C -0.692 175.628 176.600 -0.466 0.000 1.130 323 E CA 0.938 57.270 56.400 -0.113 0.000 0.736 323 E CB -2.182 27.611 29.700 0.154 0.000 1.298 323 E HN 0.289 nan 8.360 nan 0.000 0.400 324 V N -3.565 115.790 119.914 -0.932 0.000 2.925 324 V HA 0.780 4.900 4.120 -0.001 0.000 0.311 324 V C -2.536 172.963 176.094 -0.991 0.000 1.104 324 V CA -2.255 59.581 62.300 -0.773 0.000 0.954 324 V CB 2.669 34.297 31.823 -0.326 0.000 1.022 324 V HN -0.158 nan 8.190 nan 0.000 0.427 325 P HA 0.510 nan 4.420 nan 0.000 0.278 325 P C -1.753 175.352 177.300 -0.326 0.000 1.258 325 P CA -0.125 62.759 63.100 -0.360 0.000 0.811 325 P CB 1.166 32.659 31.700 -0.344 0.000 1.063 326 Y N -1.618 118.577 120.300 -0.175 0.000 2.644 326 Y HA 0.874 5.423 4.550 -0.001 0.000 0.338 326 Y C -1.600 174.340 175.900 0.068 0.000 1.119 326 Y CA -1.597 56.400 58.100 -0.171 0.000 1.060 326 Y CB 0.900 39.014 38.460 -0.577 0.000 1.294 326 Y HN 0.642 nan 8.280 nan 0.000 0.472 327 A N 1.361 124.257 122.820 0.127 0.000 2.572 327 A HA 0.809 5.128 4.320 -0.001 0.000 0.295 327 A C -2.159 175.613 177.584 0.312 0.000 1.072 327 A CA -0.761 51.372 52.037 0.159 0.000 0.691 327 A CB 1.294 20.466 19.000 0.287 0.000 1.291 327 A HN 1.324 nan 8.150 nan 0.000 0.404 328 Y N -1.201 119.241 120.300 0.236 0.000 2.571 328 Y HA 0.835 5.385 4.550 -0.001 0.000 0.341 328 Y C -0.866 175.179 175.900 0.243 0.000 1.076 328 Y CA -0.854 57.470 58.100 0.374 0.000 1.029 328 Y CB 1.497 40.200 38.460 0.403 0.000 1.308 328 Y HN 0.812 nan 8.280 nan 0.000 0.461 329 Q N 2.020 122.133 119.800 0.521 0.000 2.313 329 Q HA 0.497 4.836 4.340 -0.001 0.000 0.260 329 Q C 0.277 176.493 176.000 0.359 0.000 0.972 329 Q CA 0.142 56.111 55.803 0.277 0.000 0.886 329 Q CB 1.900 30.654 28.738 0.028 0.000 1.373 329 Q HN 1.538 nan 8.270 nan 0.000 0.416 330 G N 3.847 112.810 108.800 0.271 0.000 2.660 330 G HA2 -0.427 3.532 3.960 -0.001 0.000 0.321 330 G HA3 -0.427 3.532 3.960 -0.001 0.000 0.321 330 G C 0.342 175.388 174.900 0.243 0.000 1.246 330 G CA 0.768 46.002 45.100 0.224 0.000 1.000 330 G HN 0.973 nan 8.290 nan 0.000 0.550 331 N N 0.653 119.480 118.700 0.211 0.000 2.314 331 N HA 0.259 4.998 4.740 -0.001 0.000 0.200 331 N C 0.211 175.854 175.510 0.221 0.000 1.135 331 N CA 0.910 54.068 53.050 0.180 0.000 0.835 331 N CB 0.346 38.904 38.487 0.117 0.000 0.989 331 N HN 0.674 nan 8.380 nan 0.000 0.478 332 V N 0.769 120.873 119.914 0.316 0.000 2.459 332 V HA 0.464 4.583 4.120 -0.001 0.000 0.295 332 V C -1.192 175.195 176.094 0.489 0.000 1.029 332 V CA -0.893 61.593 62.300 0.311 0.000 0.874 332 V CB 1.449 33.420 31.823 0.246 0.000 0.985 332 V HN 0.311 nan 8.190 nan 0.000 0.438 333 W N 4.302 125.718 121.300 0.194 0.000 2.883 333 W HA 0.743 5.403 4.660 -0.001 0.000 0.335 333 W C -1.619 175.037 176.519 0.228 0.000 1.083 333 W CA -0.754 56.760 57.345 0.282 0.000 1.233 333 W CB 1.887 31.427 29.460 0.132 0.000 1.412 333 W HN 0.469 nan 8.180 nan 0.000 0.490 334 V N 6.106 126.025 119.914 0.009 0.000 2.588 334 V HA 0.860 4.979 4.120 -0.001 0.000 0.304 334 V C -0.362 175.632 176.094 -0.166 0.000 1.042 334 V CA -0.493 61.829 62.300 0.037 0.000 0.877 334 V CB 1.538 33.332 31.823 -0.048 0.000 0.996 334 V HN 0.721 nan 8.190 nan 0.000 0.425 335 G N 5.817 114.720 108.800 0.172 0.000 2.335 335 G HA2 0.666 4.625 3.960 -0.001 0.000 0.316 335 G HA3 0.666 4.625 3.960 -0.001 0.000 0.316 335 G C -1.230 173.897 174.900 0.379 0.000 1.129 335 G CA -0.160 45.060 45.100 0.201 0.000 0.899 335 G HN 1.239 nan 8.290 nan 0.000 0.448 336 Y N -0.646 119.715 120.300 0.101 0.000 2.967 336 Y HA 0.711 5.261 4.550 -0.001 0.000 0.311 336 Y C -1.340 174.627 175.900 0.112 0.000 1.555 336 Y CA -1.673 56.498 58.100 0.119 0.000 1.084 336 Y CB 0.948 39.508 38.460 0.168 0.000 1.508 336 Y HN 0.356 nan 8.280 nan 0.000 0.457 337 D N 0.932 121.414 120.400 0.137 0.000 2.619 337 D HA 0.319 4.959 4.640 -0.001 0.000 0.241 337 D C -1.260 175.026 176.300 -0.023 0.000 1.087 337 D CA -0.413 53.611 54.000 0.039 0.000 0.851 337 D CB 2.282 43.257 40.800 0.290 0.000 1.474 337 D HN 0.707 nan 8.370 nan 0.000 0.478 338 N N -0.861 117.815 118.700 -0.039 0.000 3.201 338 N HA 0.202 4.942 4.740 -0.001 0.000 0.344 338 N C 0.752 176.193 175.510 -0.115 0.000 1.465 338 N CA -0.642 52.378 53.050 -0.050 0.000 0.731 338 N CB 0.030 38.697 38.487 0.301 0.000 1.677 338 N HN 0.062 nan 8.380 nan 0.000 0.631 339 V N 0.156 120.059 119.914 -0.018 0.000 2.287 339 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 339 V C 2.536 178.714 176.094 0.140 0.000 1.053 339 V CA 2.259 64.580 62.300 0.036 0.000 1.027 339 V CB -0.839 31.027 31.823 0.071 0.000 0.646 339 V HN 0.782 nan 8.190 nan 0.000 0.447 340 K N 0.572 121.057 120.400 0.141 0.000 2.032 340 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 340 K C 2.423 179.202 176.600 0.298 0.000 1.048 340 K CA 2.002 58.377 56.287 0.147 0.000 0.927 340 K CB -0.266 32.224 32.500 -0.017 0.000 0.712 340 K HN 0.625 nan 8.250 nan 0.000 0.441 341 S N -0.299 115.648 115.700 0.411 0.000 2.387 341 S HA -0.107 4.363 4.470 -0.001 0.000 0.226 341 S C 1.925 176.781 174.600 0.427 0.000 1.026 341 S CA 0.611 59.065 58.200 0.423 0.000 0.972 341 S CB -0.540 62.840 63.200 0.299 0.000 0.814 341 S HN 0.228 nan 8.310 nan 0.000 0.477 342 F N 2.709 122.774 119.950 0.193 0.000 2.134 342 F HA 0.024 4.551 4.527 -0.001 0.000 0.299 342 F C 2.355 178.296 175.800 0.235 0.000 1.097 342 F CA 0.961 59.125 58.000 0.273 0.000 1.264 342 F CB -1.109 37.983 39.000 0.152 0.000 1.001 342 F HN 0.286 nan 8.300 nan 0.000 0.479 343 D N 0.050 120.652 120.400 0.336 0.000 2.097 343 D HA -0.180 4.459 4.640 -0.001 0.000 0.195 343 D C 2.290 178.712 176.300 0.203 0.000 0.989 343 D CA 1.372 55.498 54.000 0.210 0.000 0.827 343 D CB -0.219 40.678 40.800 0.162 0.000 0.966 343 D HN 0.265 nan 8.370 nan 0.000 0.456 344 I N 0.093 120.804 120.570 0.236 0.000 2.163 344 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 344 I C 2.359 178.610 176.117 0.224 0.000 1.085 344 I CA 1.237 62.676 61.300 0.233 0.000 1.347 344 I CB -0.197 37.963 38.000 0.266 0.000 1.044 344 I HN 0.004 nan 8.210 nan 0.000 0.408 345 K N 0.690 121.215 120.400 0.209 0.000 2.097 345 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 345 K C 2.246 179.080 176.600 0.390 0.000 1.049 345 K CA 1.437 57.849 56.287 0.207 0.000 0.933 345 K CB -0.272 32.243 32.500 0.026 0.000 0.717 345 K HN 0.329 nan 8.250 nan 0.000 0.442 346 A N 1.298 124.300 122.820 0.304 0.000 1.902 346 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 346 A C 2.059 179.636 177.584 -0.011 0.000 1.181 346 A CA 1.264 53.373 52.037 0.119 0.000 0.623 346 A CB -0.323 18.666 19.000 -0.018 0.000 0.818 346 A HN 0.183 nan 8.150 nan 0.000 0.443 347 Q N -1.466 118.332 119.800 -0.004 0.000 2.084 347 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 347 Q C 1.880 177.577 176.000 -0.505 0.000 0.978 347 Q CA 1.679 57.342 55.803 -0.232 0.000 0.844 347 Q CB -0.674 28.048 28.738 -0.026 0.000 0.898 347 Q HN 0.931 nan 8.270 nan 0.000 0.426 348 W N 1.589 122.770 121.300 -0.199 0.000 2.358 348 W HA -0.166 4.494 4.660 -0.001 0.000 0.303 348 W C 1.991 178.512 176.519 0.003 0.000 1.208 348 W CA 1.286 58.619 57.345 -0.019 0.000 1.274 348 W CB -0.444 29.069 29.460 0.087 0.000 1.138 348 W HN 0.167 nan 8.180 nan 0.000 0.515 349 L N 1.363 122.672 121.223 0.144 0.000 2.012 349 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 349 L C 2.531 179.287 176.870 -0.189 0.000 1.073 349 L CA 2.146 57.000 54.840 0.024 0.000 0.748 349 L CB -0.620 41.557 42.059 0.196 0.000 0.891 349 L HN -0.051 nan 8.230 nan 0.000 0.431 350 K N -1.058 119.161 120.400 -0.301 0.000 2.057 350 K HA -0.212 4.107 4.320 -0.001 0.000 0.207 350 K C 1.853 178.417 176.600 -0.061 0.000 1.049 350 K CA 2.000 58.158 56.287 -0.216 0.000 0.931 350 K CB -0.459 31.891 32.500 -0.251 0.000 0.714 350 K HN 0.601 nan 8.250 nan 0.000 0.440 351 H N 0.102 119.109 119.070 -0.105 0.000 2.421 351 H HA 0.009 4.565 4.556 -0.001 0.000 0.298 351 H C 1.542 176.720 175.328 -0.250 0.000 1.087 351 H CA 0.604 56.578 56.048 -0.123 0.000 1.330 351 H CB 0.109 29.827 29.762 -0.073 0.000 1.388 351 H HN 0.222 nan 8.280 nan 0.000 0.526 352 N N 0.787 119.268 118.700 -0.365 0.000 2.336 352 N HA -0.026 4.714 4.740 -0.001 0.000 0.189 352 N C -0.216 174.880 175.510 -0.691 0.000 1.113 352 N CA 0.231 52.900 53.050 -0.634 0.000 0.858 352 N CB 0.487 38.346 38.487 -1.048 0.000 0.970 352 N HN 0.282 nan 8.380 nan 0.000 0.471 353 K N 0.204 120.407 120.400 -0.330 0.000 3.071 353 K HA -0.174 4.145 4.320 -0.001 0.000 0.265 353 K C -0.538 175.976 176.600 -0.143 0.000 1.060 353 K CA 0.379 56.592 56.287 -0.124 0.000 0.767 353 K CB -2.001 30.424 32.500 -0.126 0.000 1.241 353 K HN 0.151 nan 8.250 nan 0.000 0.486 354 F N -0.268 119.728 119.950 0.076 0.000 2.426 354 F HA 0.161 4.687 4.527 -0.001 0.000 0.309 354 F C 2.274 178.209 175.800 0.225 0.000 1.246 354 F CA 0.160 58.222 58.000 0.103 0.000 1.229 354 F CB 0.417 39.452 39.000 0.057 0.000 1.255 354 F HN 0.099 nan 8.300 nan 0.000 0.558 355 G N -0.246 108.812 108.800 0.429 0.000 2.471 355 G HA2 0.360 4.319 3.960 -0.001 0.000 0.219 355 G HA3 0.360 4.319 3.960 -0.001 0.000 0.219 355 G C 0.497 175.610 174.900 0.355 0.000 1.125 355 G CA 0.700 46.003 45.100 0.340 0.000 0.775 355 G HN 1.111 nan 8.290 nan 0.000 0.548 356 G N -1.673 107.341 108.800 0.356 0.000 2.332 356 G HA2 0.558 4.518 3.960 -0.001 0.000 0.265 356 G HA3 0.558 4.518 3.960 -0.001 0.000 0.265 356 G C -1.383 173.619 174.900 0.169 0.000 1.329 356 G CA -0.128 45.123 45.100 0.252 0.000 0.949 356 G HN 1.128 nan 8.290 nan 0.000 0.476 357 A N -0.683 122.186 122.820 0.082 0.000 2.401 357 A HA 0.942 5.262 4.320 -0.001 0.000 0.310 357 A C -0.261 177.383 177.584 0.098 0.000 1.075 357 A CA 0.244 52.338 52.037 0.096 0.000 0.746 357 A CB 1.532 20.367 19.000 -0.274 0.000 1.277 357 A HN 2.177 nan 8.150 nan 0.000 0.425 358 M N 0.789 120.534 119.600 0.241 0.000 2.598 358 M HA 0.837 5.317 4.480 -0.001 0.000 0.317 358 M C -1.439 175.086 176.300 0.376 0.000 1.179 358 M CA -0.737 54.716 55.300 0.254 0.000 0.936 358 M CB 1.605 34.380 32.600 0.291 0.000 1.713 358 M HN 0.222 nan 8.290 nan 0.000 0.460 359 V N 2.195 122.338 119.914 0.383 0.000 2.483 359 V HA 0.451 4.570 4.120 -0.001 0.000 0.297 359 V C -1.646 174.741 176.094 0.489 0.000 1.027 359 V CA -0.337 62.205 62.300 0.404 0.000 0.855 359 V CB 1.732 33.711 31.823 0.259 0.000 0.995 359 V HN 0.936 nan 8.190 nan 0.000 0.424 360 W N 6.006 127.471 121.300 0.275 0.000 2.318 360 W HA 0.797 5.456 4.660 -0.001 0.000 0.315 360 W C -0.485 176.144 176.519 0.183 0.000 1.033 360 W CA -0.473 56.964 57.345 0.154 0.000 1.275 360 W CB 1.659 31.128 29.460 0.014 0.000 1.250 360 W HN 0.681 nan 8.180 nan 0.000 0.421 361 A N 5.701 128.455 122.820 -0.109 0.000 2.527 361 A HA 0.411 4.730 4.320 -0.001 0.000 0.293 361 A C 0.254 177.696 177.584 -0.237 0.000 1.117 361 A CA -0.685 51.071 52.037 -0.468 0.000 0.723 361 A CB 1.640 19.924 19.000 -1.193 0.000 1.313 361 A HN 0.727 nan 8.150 nan 0.000 0.411 362 I N -0.035 120.390 120.570 -0.242 0.000 2.264 362 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 362 I C 1.708 177.577 176.117 -0.412 0.000 1.111 362 I CA 2.599 63.803 61.300 -0.161 0.000 1.382 362 I CB -0.062 37.880 38.000 -0.097 0.000 1.060 362 I HN 0.894 nan 8.210 nan 0.000 0.418 363 D N 0.038 119.951 120.400 -0.811 0.000 2.371 363 D HA -0.152 4.488 4.640 -0.001 0.000 0.221 363 D C 1.752 177.890 176.300 -0.270 0.000 0.986 363 D CA 0.782 54.130 54.000 -1.087 0.000 0.899 363 D CB -0.265 39.892 40.800 -1.072 0.000 0.902 363 D HN 0.401 nan 8.370 nan 0.000 0.530 364 L N -0.623 120.540 121.223 -0.099 0.000 2.556 364 L HA 0.177 4.516 4.340 -0.001 0.000 0.226 364 L C 0.952 177.984 176.870 0.270 0.000 1.089 364 L CA -0.278 54.635 54.840 0.122 0.000 0.864 364 L CB -0.125 41.973 42.059 0.064 0.000 1.067 364 L HN -0.003 nan 8.230 nan 0.000 0.477 365 D N 0.892 121.439 120.400 0.245 0.000 2.362 365 D HA -0.094 4.546 4.640 -0.001 0.000 0.238 365 D C -0.105 176.398 176.300 0.339 0.000 1.212 365 D CA 0.084 54.268 54.000 0.306 0.000 0.902 365 D CB 0.835 41.825 40.800 0.317 0.000 1.180 365 D HN -0.098 nan 8.370 nan 0.000 0.445 366 D N 1.445 122.009 120.400 0.274 0.000 2.600 366 D HA -0.021 4.618 4.640 -0.001 0.000 0.226 366 D C 1.068 177.230 176.300 -0.230 0.000 1.119 366 D CA -0.259 53.756 54.000 0.025 0.000 1.051 366 D CB -0.984 39.867 40.800 0.085 0.000 1.106 366 D HN 0.346 nan 8.370 nan 0.000 0.491 367 F N 0.268 119.962 119.950 -0.427 0.000 2.216 367 F HA -0.105 4.421 4.527 -0.001 0.000 0.300 367 F C 2.166 177.613 175.800 -0.588 0.000 1.085 367 F CA 1.224 58.656 58.000 -0.947 0.000 1.326 367 F CB -1.418 37.163 39.000 -0.698 0.000 1.027 367 F HN 0.174 nan 8.300 nan 0.000 0.497 368 T N -3.121 110.888 114.554 -0.908 0.000 3.023 368 T HA 0.299 4.648 4.350 -0.001 0.000 0.266 368 T C 1.965 176.488 174.700 -0.295 0.000 1.093 368 T CA 0.855 62.637 62.100 -0.530 0.000 1.129 368 T CB -0.668 67.857 68.868 -0.571 0.000 0.899 368 T HN 0.961 nan 8.240 nan 0.000 0.491 369 G N 0.899 109.545 108.800 -0.256 0.000 2.179 369 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 369 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 369 G C 1.104 175.932 174.900 -0.121 0.000 0.977 369 G CA 1.164 46.185 45.100 -0.131 0.000 0.641 369 G HN 1.069 nan 8.290 nan 0.000 0.533 370 T N -2.791 111.655 114.554 -0.181 0.000 3.065 370 T HA 0.405 4.754 4.350 -0.001 0.000 0.252 370 T C 1.853 176.351 174.700 -0.337 0.000 1.099 370 T CA 1.229 63.166 62.100 -0.272 0.000 1.063 370 T CB -0.172 68.462 68.868 -0.389 0.000 0.948 370 T HN 0.211 nan 8.240 nan 0.000 0.506 371 F N 0.933 120.747 119.950 -0.226 0.000 2.220 371 F HA 0.258 4.784 4.527 -0.001 0.000 0.290 371 F C 2.558 178.256 175.800 -0.170 0.000 1.080 371 F CA 0.058 57.945 58.000 -0.188 0.000 1.318 371 F CB -0.305 38.587 39.000 -0.180 0.000 1.063 371 F HN 0.247 nan 8.300 nan 0.000 0.498 372 c N -0.860 117.754 118.600 0.024 0.000 2.674 372 c HA 0.207 4.777 4.570 -0.001 0.000 0.276 372 c C 0.587 174.669 174.090 -0.015 0.000 1.300 372 c CA -0.245 56.062 56.329 -0.038 0.000 1.732 372 c CB -1.573 40.902 42.510 -0.057 0.000 2.076 372 c HN 0.611 nan 8.230 nan 0.000 0.548 373 N N 0.641 119.327 118.700 -0.024 0.000 2.725 373 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 373 N C 0.105 175.616 175.510 0.001 0.000 1.103 373 N CA 0.520 53.552 53.050 -0.029 0.000 0.707 373 N CB -1.197 37.263 38.487 -0.045 0.000 1.043 373 N HN 0.704 nan 8.380 nan 0.000 0.553 374 Q N -0.066 119.751 119.800 0.029 0.000 2.157 374 Q HA 0.360 4.699 4.340 -0.001 0.000 0.229 374 Q C 0.800 176.835 176.000 0.058 0.000 0.827 374 Q CA 0.158 55.994 55.803 0.055 0.000 1.055 374 Q CB 1.175 29.973 28.738 0.100 0.000 1.157 374 Q HN 0.493 nan 8.270 nan 0.000 0.482 375 G N 1.569 110.391 108.800 0.037 0.000 2.699 375 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.686 375 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.686 375 G C -1.015 173.914 174.900 0.049 0.000 1.301 375 G CA -1.062 44.065 45.100 0.045 0.000 0.816 375 G HN 0.131 nan 8.290 nan 0.000 0.595 376 K N -0.169 120.265 120.400 0.057 0.000 2.350 376 K HA 0.444 4.764 4.320 -0.001 0.000 0.279 376 K C 0.273 176.992 176.600 0.198 0.000 1.027 376 K CA 0.008 56.313 56.287 0.031 0.000 0.969 376 K CB 0.131 32.670 32.500 0.065 0.000 0.954 376 K HN 0.732 nan 8.250 nan 0.000 0.474 377 F N 1.402 121.434 119.950 0.137 0.000 2.866 377 F HA -0.176 4.350 4.527 -0.001 0.000 0.254 377 F C -1.421 174.438 175.800 0.098 0.000 1.009 377 F CA -0.235 57.849 58.000 0.139 0.000 0.907 377 F CB -1.190 37.889 39.000 0.132 0.000 0.859 377 F HN 0.621 nan 8.300 nan 0.000 0.842 378 P HA -0.158 nan 4.420 nan 0.000 0.217 378 P C 1.825 179.169 177.300 0.074 0.000 1.151 378 P CA 1.436 64.626 63.100 0.151 0.000 0.828 378 P CB 0.289 32.094 31.700 0.175 0.000 0.788 379 L N -0.926 120.282 121.223 -0.024 0.000 2.027 379 L HA -0.095 4.245 4.340 -0.001 0.000 0.206 379 L C 2.800 179.737 176.870 0.112 0.000 1.074 379 L CA 1.361 56.064 54.840 -0.228 0.000 0.745 379 L CB -0.790 40.843 42.059 -0.709 0.000 0.898 379 L HN -0.143 nan 8.230 nan 0.000 0.433 380 I N -0.805 119.868 120.570 0.172 0.000 2.315 380 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 380 I C 2.591 178.769 176.117 0.101 0.000 1.117 380 I CA 0.854 62.249 61.300 0.159 0.000 1.404 380 I CB -0.232 37.838 38.000 0.117 0.000 1.071 380 I HN 0.138 nan 8.210 nan 0.000 0.419 381 S N 0.274 116.049 115.700 0.125 0.000 2.383 381 S HA -0.177 4.293 4.470 -0.001 0.000 0.229 381 S C 2.069 176.716 174.600 0.078 0.000 1.030 381 S CA 1.904 60.161 58.200 0.095 0.000 1.002 381 S CB -0.421 62.853 63.200 0.125 0.000 0.829 381 S HN 0.466 nan 8.310 nan 0.000 0.467 382 T N 2.924 117.537 114.554 0.097 0.000 2.720 382 T HA -0.014 4.335 4.350 -0.001 0.000 0.268 382 T C 1.712 176.454 174.700 0.069 0.000 1.037 382 T CA 1.069 63.228 62.100 0.099 0.000 1.144 382 T CB -0.415 68.538 68.868 0.141 0.000 0.864 382 T HN 0.287 nan 8.240 nan 0.000 0.444 383 L N 0.542 121.794 121.223 0.048 0.000 2.072 383 L HA -0.027 4.313 4.340 -0.001 0.000 0.205 383 L C 2.698 179.533 176.870 -0.059 0.000 1.079 383 L CA 1.236 56.028 54.840 -0.081 0.000 0.752 383 L CB -0.517 41.404 42.059 -0.229 0.000 0.906 383 L HN 0.208 nan 8.230 nan 0.000 0.436 384 K N 0.885 121.273 120.400 -0.020 0.000 2.063 384 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 384 K C 2.117 178.722 176.600 0.009 0.000 1.048 384 K CA 1.598 57.881 56.287 -0.007 0.000 0.928 384 K CB 0.079 32.579 32.500 -0.001 0.000 0.713 384 K HN 0.209 nan 8.250 nan 0.000 0.442 385 K N -0.101 120.310 120.400 0.019 0.000 2.001 385 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 385 K C 2.220 178.834 176.600 0.023 0.000 1.048 385 K CA 1.295 57.599 56.287 0.028 0.000 0.932 385 K CB -0.209 32.314 32.500 0.039 0.000 0.715 385 K HN 0.203 nan 8.250 nan 0.000 0.437 386 A N 1.274 124.100 122.820 0.011 0.000 1.972 386 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 386 A C 1.890 179.452 177.584 -0.037 0.000 1.169 386 A CA 1.241 53.276 52.037 -0.004 0.000 0.635 386 A CB -0.528 18.466 19.000 -0.009 0.000 0.810 386 A HN 0.192 nan 8.150 nan 0.000 0.446 387 L N -0.746 120.446 121.223 -0.051 0.000 2.612 387 L HA 0.193 4.533 4.340 -0.001 0.000 0.230 387 L C 1.445 178.384 176.870 0.115 0.000 1.140 387 L CA 0.347 55.160 54.840 -0.044 0.000 0.896 387 L CB -0.474 41.542 42.059 -0.070 0.000 1.065 387 L HN 0.554 nan 8.230 nan 0.000 0.447 388 G N 0.813 109.659 108.800 0.078 0.000 2.273 388 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.280 388 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.280 388 G C 0.465 175.412 174.900 0.079 0.000 1.047 388 G CA 0.242 45.395 45.100 0.088 0.000 0.869 388 G HN 0.410 nan 8.290 nan 0.000 0.502 389 L N -0.914 120.345 121.223 0.059 0.000 2.693 389 L HA 0.267 4.607 4.340 -0.001 0.000 0.235 389 L C 2.406 179.290 176.870 0.024 0.000 1.127 389 L CA 0.409 55.275 54.840 0.043 0.000 0.914 389 L CB 0.245 42.328 42.059 0.040 0.000 1.193 389 L HN 0.394 nan 8.230 nan 0.000 0.502 390 Q N 0.712 120.527 119.800 0.025 0.000 2.170 390 Q HA -0.174 4.166 4.340 -0.001 0.000 0.203 390 Q C 1.850 177.859 176.000 0.014 0.000 0.976 390 Q CA 1.845 57.660 55.803 0.019 0.000 0.858 390 Q CB 0.180 28.933 28.738 0.025 0.000 0.907 390 Q HN 0.539 nan 8.270 nan 0.000 0.433 391 S N -0.969 114.740 115.700 0.016 0.000 2.660 391 S HA 0.404 4.874 4.470 -0.001 0.000 0.227 391 S C 0.389 174.992 174.600 0.005 0.000 0.948 391 S CA -0.126 58.081 58.200 0.010 0.000 0.948 391 S CB 0.426 63.634 63.200 0.013 0.000 0.779 391 S HN 0.370 nan 8.310 nan 0.000 0.487 392 A N 1.915 124.737 122.820 0.003 0.000 2.483 392 A HA 0.500 4.820 4.320 -0.001 0.000 0.238 392 A C 0.647 178.223 177.584 -0.014 0.000 1.070 392 A CA -0.115 51.919 52.037 -0.004 0.000 0.770 392 A CB -0.076 18.921 19.000 -0.006 0.000 1.008 392 A HN 0.596 nan 8.150 nan 0.000 0.497 393 S N 1.455 117.144 115.700 -0.018 0.000 2.596 393 S HA 0.094 4.563 4.470 -0.001 0.000 0.298 393 S C 0.640 175.219 174.600 -0.035 0.000 1.255 393 S CA -0.097 58.088 58.200 -0.025 0.000 1.083 393 S CB -0.933 62.252 63.200 -0.026 0.000 0.837 393 S HN 1.189 nan 8.310 nan 0.000 0.499 394 c N 0.000 118.579 118.600 -0.035 0.000 2.653 394 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 394 c CA 0.000 56.302 56.329 -0.045 0.000 1.963 394 c CB 0.000 42.480 42.510 -0.051 0.000 2.134 394 c HN 0.000 nan 8.230 nan 0.000 0.568