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 3hkb_1_A DATA FIRST_RESID 2 DATA SEQUENCE RECISIHVGQ AGVQIGNACW ELYCLEHGIQ PDGQMPXXXX XXXXXDSFNT DATA SEQUENCE FFSETGAGKH VPRAVFVDLE PTVIDEVRTG TYRQLFHPEQ LITGKEDAAN DATA SEQUENCE NYARGHYTIG KEIIDLVLDR IRKLADQCTG LQGFLVFHSF GGGTGSGFTS DATA SEQUENCE LLMERLSVDY GKKSKLEFSI YPAPQVSTAV VEPYNSILTT HTTLEHSDCA DATA SEQUENCE FMVDNEAIYD ICRRNLDIER PTYTNLNRLI GQIVSSITAS LRFDGALNVD DATA SEQUENCE LTEFQTNLVP YPRIHFPLAT YAPVISAEKA YHEQLSVAEI TNACFEPANQ DATA SEQUENCE MVKCDPRHGK YMACCLLYRG DVVPKDVNAA IATIKTKRTI QFVDWCPTGF DATA SEQUENCE KVGINYQPPT VVPGGDLAKV QRAVCMLSNT TAIAEAWARL DHKFDLMYAK DATA SEQUENCE RAFVHWYVGE GMEEGEFSEA REDMAALEKD YEEVGV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.296 176.300 -0.006 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 E N 0.208 120.385 120.200 -0.039 0.000 2.855 3 E HA 0.347 4.697 4.350 -0.000 0.000 0.259 3 E C -0.600 175.918 176.600 -0.136 0.000 1.390 3 E CA 0.137 56.496 56.400 -0.069 0.000 1.069 3 E CB 0.508 30.159 29.700 -0.082 0.000 1.172 3 E HN 0.362 nan 8.360 nan 0.000 0.668 4 C N 0.663 119.833 119.300 -0.218 0.000 3.101 4 C HA 0.263 4.723 4.460 -0.000 0.000 0.401 4 C C -1.364 173.409 174.990 -0.362 0.000 1.075 4 C CA -0.546 58.274 59.018 -0.331 0.000 1.281 4 C CB -0.592 26.899 27.740 -0.416 0.000 1.667 4 C HN 0.504 nan 8.230 nan 0.000 0.517 5 I N 3.816 124.227 120.570 -0.265 0.000 2.325 5 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 5 I C 0.668 176.868 176.117 0.139 0.000 1.019 5 I CA 0.545 61.823 61.300 -0.038 0.000 1.302 5 I CB 1.471 39.521 38.000 0.082 0.000 1.401 5 I HN 0.528 nan 8.210 nan 0.000 0.485 6 S N 6.876 122.726 115.700 0.250 0.000 2.513 6 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 6 S C -0.202 174.639 174.600 0.402 0.000 1.254 6 S CA -0.313 58.139 58.200 0.419 0.000 1.053 6 S CB 0.508 64.175 63.200 0.779 0.000 0.958 6 S HN 0.319 nan 8.310 nan 0.000 0.491 7 I N 3.573 124.310 120.570 0.280 0.000 2.418 7 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 7 I C -1.048 175.166 176.117 0.162 0.000 1.008 7 I CA -0.597 60.864 61.300 0.267 0.000 1.104 7 I CB 1.407 39.495 38.000 0.146 0.000 1.264 7 I HN 0.600 nan 8.210 nan 0.000 0.438 8 H N 4.943 124.188 119.070 0.291 0.000 2.551 8 H HA 0.507 5.063 4.556 -0.000 0.000 0.321 8 H C -0.571 174.794 175.328 0.061 0.000 1.028 8 H CA -0.708 55.406 56.048 0.111 0.000 1.215 8 H CB 1.852 31.420 29.762 -0.323 0.000 1.414 8 H HN 0.284 nan 8.280 nan 0.000 0.480 9 V N 2.878 122.922 119.914 0.216 0.000 2.384 9 V HA 0.786 4.906 4.120 -0.000 0.000 0.287 9 V C 0.317 176.496 176.094 0.141 0.000 1.020 9 V CA 0.272 62.690 62.300 0.196 0.000 0.850 9 V CB 0.510 32.503 31.823 0.283 0.000 0.987 9 V HN 1.110 nan 8.190 nan 0.000 0.436 10 G N 4.889 113.724 108.800 0.057 0.000 3.277 10 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.684 10 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.684 10 G C 0.201 175.090 174.900 -0.018 0.000 0.923 10 G CA 1.216 46.329 45.100 0.021 0.000 0.779 10 G HN 2.107 nan 8.290 nan 0.000 0.508 11 Q N 2.081 121.845 119.800 -0.060 0.000 2.726 11 Q HA -0.389 3.951 4.340 -0.000 0.000 0.285 11 Q C 2.723 178.642 176.000 -0.135 0.000 0.966 11 Q CA 4.911 60.655 55.803 -0.098 0.000 1.031 11 Q CB -1.115 27.571 28.738 -0.088 0.000 0.956 11 Q HN 2.429 nan 8.270 nan 0.000 0.691 12 A N 0.034 122.770 122.820 -0.140 0.000 1.863 12 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 12 A C 2.358 179.894 177.584 -0.080 0.000 1.233 12 A CA 3.252 55.192 52.037 -0.162 0.000 0.655 12 A CB -1.984 16.949 19.000 -0.111 0.000 0.839 12 A HN 0.928 nan 8.150 nan 0.000 0.454 13 G N -0.916 107.893 108.800 0.016 0.000 2.529 13 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 13 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 13 G C 1.544 176.411 174.900 -0.054 0.000 1.177 13 G CA 1.797 46.955 45.100 0.096 0.000 0.773 13 G HN 0.461 nan 8.290 nan 0.000 0.573 14 V N 0.474 120.273 119.914 -0.192 0.000 2.252 14 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 14 V C 2.858 178.686 176.094 -0.442 0.000 1.056 14 V CA 2.543 64.542 62.300 -0.502 0.000 1.022 14 V CB -0.821 30.768 31.823 -0.390 0.000 0.641 14 V HN 0.429 nan 8.190 nan 0.000 0.445 15 Q N -1.149 118.500 119.800 -0.250 0.000 2.167 15 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 15 Q C 2.153 178.054 176.000 -0.165 0.000 0.970 15 Q CA 1.417 57.111 55.803 -0.182 0.000 0.855 15 Q CB -0.180 28.470 28.738 -0.147 0.000 0.911 15 Q HN 0.566 nan 8.270 nan 0.000 0.438 16 I N -0.014 120.464 120.570 -0.153 0.000 2.202 16 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 16 I C 2.140 178.108 176.117 -0.249 0.000 1.091 16 I CA 1.509 62.728 61.300 -0.135 0.000 1.368 16 I CB -0.745 37.243 38.000 -0.020 0.000 1.058 16 I HN 0.233 nan 8.210 nan 0.000 0.410 17 G N -0.049 108.566 108.800 -0.307 0.000 2.511 17 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.216 17 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.216 17 G C 1.569 176.346 174.900 -0.204 0.000 1.218 17 G CA 1.120 45.953 45.100 -0.446 0.000 0.788 17 G HN 0.340 nan 8.290 nan 0.000 0.560 18 N N 1.071 119.664 118.700 -0.179 0.000 2.242 18 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 18 N C 1.906 177.393 175.510 -0.040 0.000 1.000 18 N CA 1.541 54.603 53.050 0.019 0.000 0.885 18 N CB -0.254 38.217 38.487 -0.028 0.000 0.988 18 N HN 0.354 nan 8.380 nan 0.000 0.444 19 A N -1.534 121.214 122.820 -0.120 0.000 2.343 19 A HA 0.139 4.459 4.320 -0.000 0.000 0.223 19 A C 2.082 179.532 177.584 -0.224 0.000 1.214 19 A CA 0.441 52.403 52.037 -0.125 0.000 0.900 19 A CB -0.220 18.725 19.000 -0.092 0.000 0.942 19 A HN 0.566 nan 8.150 nan 0.000 0.507 20 C N -4.773 114.311 119.300 -0.359 0.000 3.019 20 C HA 0.266 4.726 4.460 -0.000 0.000 0.295 20 C C 1.918 176.327 174.990 -0.967 0.000 1.256 20 C CA -0.440 58.194 59.018 -0.640 0.000 1.706 20 C CB -1.909 25.402 27.740 -0.715 0.000 2.153 20 C HN 0.664 nan 8.230 nan 0.000 0.618 21 W N 2.785 123.756 121.300 -0.548 0.000 2.388 21 W HA -0.018 4.642 4.660 -0.000 0.000 0.294 21 W C 2.682 179.015 176.519 -0.309 0.000 1.212 21 W CA 1.716 58.835 57.345 -0.377 0.000 1.271 21 W CB -0.150 29.209 29.460 -0.168 0.000 1.126 21 W HN 0.537 nan 8.180 nan 0.000 0.535 22 E N 0.550 120.614 120.200 -0.225 0.000 2.110 22 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 22 E C 1.959 178.512 176.600 -0.078 0.000 0.988 22 E CA 1.516 57.738 56.400 -0.296 0.000 0.804 22 E CB -0.661 28.889 29.700 -0.250 0.000 0.745 22 E HN 0.331 nan 8.360 nan 0.000 0.458 23 L N -0.296 120.841 121.223 -0.143 0.000 2.131 23 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 23 L C 2.154 179.029 176.870 0.007 0.000 1.087 23 L CA 0.971 55.758 54.840 -0.088 0.000 0.767 23 L CB -0.186 41.788 42.059 -0.142 0.000 0.917 23 L HN 0.253 nan 8.230 nan 0.000 0.441 24 Y N -2.227 118.023 120.300 -0.083 0.000 2.145 24 Y HA -0.342 4.208 4.550 -0.000 0.000 0.286 24 Y C 2.776 178.689 175.900 0.023 0.000 1.145 24 Y CA 0.758 58.832 58.100 -0.044 0.000 1.148 24 Y CB -0.587 37.925 38.460 0.088 0.000 0.981 24 Y HN 0.266 nan 8.280 nan 0.000 0.507 25 C N -0.203 119.277 119.300 0.300 0.000 2.401 25 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 25 C C 2.641 177.635 174.990 0.008 0.000 1.233 25 C CA 0.667 59.773 59.018 0.147 0.000 1.753 25 C CB -1.211 26.648 27.740 0.198 0.000 2.029 25 C HN 0.475 nan 8.230 nan 0.000 0.478 26 L N 0.579 121.814 121.223 0.019 0.000 2.141 26 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 26 L C 2.333 179.157 176.870 -0.076 0.000 1.094 26 L CA 1.684 56.519 54.840 -0.009 0.000 0.763 26 L CB -1.212 40.856 42.059 0.015 0.000 0.908 26 L HN 0.383 nan 8.230 nan 0.000 0.437 27 E N -1.557 118.552 120.200 -0.151 0.000 2.106 27 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 27 E C 1.342 177.727 176.600 -0.359 0.000 0.984 27 E CA 0.844 57.095 56.400 -0.248 0.000 0.806 27 E CB 0.136 29.598 29.700 -0.397 0.000 0.750 27 E HN 0.515 nan 8.360 nan 0.000 0.458 28 H N -1.713 117.214 119.070 -0.239 0.000 2.549 28 H HA 0.266 4.822 4.556 -0.000 0.000 0.279 28 H C 1.024 176.022 175.328 -0.550 0.000 1.018 28 H CA 0.668 56.383 56.048 -0.555 0.000 1.175 28 H CB 1.026 30.135 29.762 -1.088 0.000 1.485 28 H HN 0.297 nan 8.280 nan 0.000 0.543 29 G N 1.660 110.326 108.800 -0.224 0.000 2.153 29 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 29 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 29 G C 0.217 175.016 174.900 -0.168 0.000 0.994 29 G CA 0.087 45.093 45.100 -0.157 0.000 0.698 29 G HN 0.372 nan 8.290 nan 0.000 0.521 30 I N 1.205 121.643 120.570 -0.219 0.000 2.322 30 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 30 I C 1.056 177.170 176.117 -0.005 0.000 1.060 30 I CA -0.308 60.895 61.300 -0.160 0.000 1.309 30 I CB 0.878 38.709 38.000 -0.282 0.000 1.415 30 I HN 0.193 nan 8.210 nan 0.000 0.492 31 Q N 7.738 127.553 119.800 0.025 0.000 2.392 31 Q HA 0.059 4.399 4.340 -0.000 0.000 0.262 31 Q C -1.401 174.667 176.000 0.114 0.000 1.003 31 Q CA -1.213 54.627 55.803 0.062 0.000 0.888 31 Q CB 0.571 29.332 28.738 0.039 0.000 1.260 31 Q HN 0.366 nan 8.270 nan 0.000 0.435 32 P HA -0.240 nan 4.420 nan 0.000 0.218 32 P C 0.287 177.663 177.300 0.127 0.000 1.146 32 P CA 1.481 64.684 63.100 0.172 0.000 0.820 32 P CB 0.063 31.708 31.700 -0.091 0.000 0.778 33 D N -2.298 118.143 120.400 0.068 0.000 2.363 33 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 33 D C 1.503 177.842 176.300 0.065 0.000 1.020 33 D CA 1.033 55.063 54.000 0.050 0.000 0.892 33 D CB -0.585 40.230 40.800 0.026 0.000 0.900 33 D HN 0.271 nan 8.370 nan 0.000 0.531 34 G N 0.200 109.062 108.800 0.102 0.000 2.258 34 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.233 34 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.233 34 G C 0.289 175.286 174.900 0.161 0.000 1.006 34 G CA -0.025 45.154 45.100 0.133 0.000 0.620 34 G HN 0.440 nan 8.290 nan 0.000 0.511 35 Q N 0.167 120.036 119.800 0.114 0.000 2.394 35 Q HA 0.578 4.918 4.340 -0.000 0.000 0.248 35 Q C 0.441 176.506 176.000 0.109 0.000 0.992 35 Q CA 0.851 56.727 55.803 0.120 0.000 0.888 35 Q CB 0.829 29.610 28.738 0.072 0.000 1.257 35 Q HN 0.804 nan 8.270 nan 0.000 0.462 36 M N 0.199 119.875 119.600 0.126 0.000 2.265 36 M HA 0.553 5.033 4.480 -0.000 0.000 0.262 36 M C -2.833 173.507 176.300 0.068 0.000 1.026 36 M CA -1.494 53.836 55.300 0.051 0.000 0.987 36 M CB 1.444 34.010 32.600 -0.057 0.000 1.937 36 M HN 0.247 nan 8.290 nan 0.000 0.481 48 S N -2.151 113.438 115.700 -0.185 0.000 4.158 48 S HA -0.172 4.298 4.470 -0.000 0.000 0.622 48 S C 0.901 175.381 174.600 -0.200 0.000 1.867 48 S CA 2.344 60.445 58.200 -0.165 0.000 4.248 48 S CB -2.199 60.899 63.200 -0.171 0.000 0.202 48 S HN 1.874 nan 8.310 nan 0.000 0.456 49 F N 3.196 122.976 119.950 -0.283 0.000 2.773 49 F HA 0.487 5.014 4.527 -0.000 0.000 0.304 49 F C 1.465 177.172 175.800 -0.155 0.000 1.129 49 F CA 0.824 58.516 58.000 -0.512 0.000 1.378 49 F CB -0.804 37.467 39.000 -1.216 0.000 1.095 49 F HN 0.396 nan 8.300 nan 0.000 0.565 50 N N 1.236 119.764 118.700 -0.286 0.000 2.364 50 N HA -0.194 4.546 4.740 -0.000 0.000 0.183 50 N C 1.727 177.297 175.510 0.099 0.000 1.022 50 N CA 1.448 54.452 53.050 -0.076 0.000 0.883 50 N CB -0.007 38.381 38.487 -0.165 0.000 0.965 50 N HN 0.522 nan 8.380 nan 0.000 0.438 51 T N -2.527 112.101 114.554 0.124 0.000 2.897 51 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 51 T C 1.223 176.079 174.700 0.259 0.000 1.084 51 T CA 0.986 63.196 62.100 0.182 0.000 1.123 51 T CB -0.258 68.749 68.868 0.231 0.000 0.865 51 T HN 0.155 nan 8.240 nan 0.000 0.496 52 F N -0.550 119.489 119.950 0.148 0.000 2.778 52 F HA 0.509 5.036 4.527 -0.000 0.000 0.314 52 F C 0.027 175.931 175.800 0.172 0.000 1.073 52 F CA -1.457 56.663 58.000 0.200 0.000 1.218 52 F CB 0.792 39.888 39.000 0.159 0.000 1.037 52 F HN 0.044 nan 8.300 nan 0.000 0.594 53 F N -0.093 120.073 119.950 0.360 0.000 2.546 53 F HA 0.485 5.012 4.527 -0.000 0.000 0.320 53 F C 0.328 176.244 175.800 0.193 0.000 1.076 53 F CA -1.481 56.694 58.000 0.293 0.000 0.928 53 F CB 1.561 40.791 39.000 0.382 0.000 1.189 53 F HN -0.297 nan 8.300 nan 0.000 0.465 54 S N 0.130 115.997 115.700 0.278 0.000 2.501 54 S HA 0.382 4.852 4.470 -0.000 0.000 0.301 54 S C -0.351 174.331 174.600 0.136 0.000 1.096 54 S CA -0.882 57.413 58.200 0.158 0.000 1.063 54 S CB 1.557 64.793 63.200 0.059 0.000 1.042 54 S HN 0.731 nan 8.310 nan 0.000 0.494 55 E N 2.333 122.560 120.200 0.044 0.000 2.515 55 E HA 0.221 4.571 4.350 -0.000 0.000 0.315 55 E C 0.577 177.124 176.600 -0.088 0.000 1.523 55 E CA -0.133 56.196 56.400 -0.118 0.000 1.704 55 E CB -0.803 28.823 29.700 -0.122 0.000 1.395 55 E HN 0.888 nan 8.360 nan 0.000 0.490 56 T N 0.869 115.403 114.554 -0.033 0.000 2.902 56 T HA 0.362 4.712 4.350 -0.000 0.000 0.301 56 T C 0.961 175.659 174.700 -0.004 0.000 1.012 56 T CA 0.280 62.381 62.100 0.002 0.000 1.151 56 T CB 0.355 69.264 68.868 0.069 0.000 0.946 56 T HN 0.451 nan 8.240 nan 0.000 0.542 57 G N 1.396 110.195 108.800 -0.002 0.000 2.591 57 G HA2 0.287 4.247 3.960 -0.000 0.000 0.278 57 G HA3 0.287 4.247 3.960 -0.000 0.000 0.278 57 G C 0.390 175.277 174.900 -0.022 0.000 1.293 57 G CA 0.162 45.261 45.100 -0.001 0.000 0.930 57 G HN 2.175 nan 8.290 nan 0.000 0.562 58 A N -0.470 122.342 122.820 -0.014 0.000 2.412 58 A HA 0.814 5.134 4.320 -0.000 0.000 0.334 58 A C 1.198 178.772 177.584 -0.016 0.000 1.419 58 A CA 1.266 53.291 52.037 -0.019 0.000 0.930 58 A CB 0.114 19.110 19.000 -0.007 0.000 1.149 58 A HN 2.777 nan 8.150 nan 0.000 0.515 59 G N 1.944 110.723 108.800 -0.036 0.000 3.709 59 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.196 59 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.196 59 G C 0.516 175.403 174.900 -0.021 0.000 1.177 59 G CA 0.051 45.146 45.100 -0.010 0.000 0.906 59 G HN 0.741 nan 8.290 nan 0.000 0.416 60 K N -0.122 120.250 120.400 -0.046 0.000 2.155 60 K HA 0.671 4.991 4.320 -0.000 0.000 0.237 60 K C 0.242 176.784 176.600 -0.098 0.000 1.040 60 K CA -0.423 55.861 56.287 -0.005 0.000 0.912 60 K CB 0.297 32.810 32.500 0.021 0.000 1.137 60 K HN 0.282 nan 8.250 nan 0.000 0.498 61 H N -0.140 119.004 119.070 0.123 0.000 3.192 61 H HA 0.042 4.598 4.556 -0.000 0.000 0.247 61 H C -0.913 174.587 175.328 0.287 0.000 1.203 61 H CA -0.229 55.943 56.048 0.207 0.000 0.973 61 H CB 0.220 30.096 29.762 0.190 0.000 2.500 61 H HN 0.392 nan 8.280 nan 0.000 0.678 62 V N 2.710 122.751 119.914 0.212 0.000 2.963 62 V HA -0.081 4.039 4.120 -0.000 0.000 0.282 62 V C -2.526 173.499 176.094 -0.116 0.000 1.426 62 V CA -0.315 61.999 62.300 0.023 0.000 1.447 62 V CB 0.402 32.273 31.823 0.080 0.000 0.849 62 V HN 0.068 nan 8.190 nan 0.000 0.500 63 P HA 0.235 nan 4.420 nan 0.000 0.271 63 P C -0.559 176.372 177.300 -0.615 0.000 1.216 63 P CA -0.185 62.286 63.100 -1.049 0.000 0.776 63 P CB 0.323 30.732 31.700 -2.151 0.000 0.881 64 R N 2.153 122.444 120.500 -0.348 0.000 3.641 64 R HA 0.449 4.789 4.340 -0.000 0.000 0.189 64 R C -0.058 176.204 176.300 -0.064 0.000 1.706 64 R CA 0.082 56.098 56.100 -0.139 0.000 1.311 64 R CB -0.853 29.407 30.300 -0.067 0.000 1.330 64 R HN 0.446 nan 8.270 nan 0.000 0.727 65 A N 0.807 123.548 122.820 -0.132 0.000 2.549 65 A HA 0.546 4.866 4.320 -0.000 0.000 0.297 65 A C -0.817 176.839 177.584 0.119 0.000 1.061 65 A CA -0.759 51.324 52.037 0.076 0.000 0.690 65 A CB 2.124 21.086 19.000 -0.064 0.000 1.287 65 A HN 0.264 nan 8.150 nan 0.000 0.402 66 V N 0.152 120.252 119.914 0.309 0.000 2.604 66 V HA 0.897 5.017 4.120 -0.000 0.000 0.305 66 V C -1.846 174.592 176.094 0.573 0.000 1.043 66 V CA -0.759 61.717 62.300 0.293 0.000 0.888 66 V CB 1.325 33.271 31.823 0.204 0.000 0.995 66 V HN 0.689 nan 8.190 nan 0.000 0.429 67 F N 5.651 125.649 119.950 0.080 0.000 2.402 67 F HA 0.744 5.271 4.527 -0.000 0.000 0.355 67 F C 0.093 175.906 175.800 0.021 0.000 1.123 67 F CA -1.123 56.899 58.000 0.037 0.000 1.021 67 F CB 2.028 40.938 39.000 -0.150 0.000 1.160 67 F HN 0.622 nan 8.300 nan 0.000 0.451 68 V N 0.927 120.946 119.914 0.174 0.000 2.444 68 V HA 0.697 4.817 4.120 -0.000 0.000 0.294 68 V C -0.979 175.106 176.094 -0.015 0.000 1.022 68 V CA -0.580 61.759 62.300 0.065 0.000 0.850 68 V CB 1.784 33.660 31.823 0.088 0.000 0.992 68 V HN 0.553 nan 8.190 nan 0.000 0.426 69 D N 2.539 122.896 120.400 -0.072 0.000 2.547 69 D HA 0.632 5.272 4.640 -0.000 0.000 0.231 69 D C 0.215 176.425 176.300 -0.151 0.000 1.099 69 D CA -0.638 53.304 54.000 -0.098 0.000 0.901 69 D CB 2.532 43.291 40.800 -0.068 0.000 1.478 69 D HN 0.309 nan 8.370 nan 0.000 0.471 70 L N 0.721 121.853 121.223 -0.152 0.000 2.354 70 L HA 0.182 4.522 4.340 -0.000 0.000 0.212 70 L C 1.183 177.995 176.870 -0.098 0.000 1.091 70 L CA 0.599 55.343 54.840 -0.159 0.000 0.828 70 L CB -0.500 41.455 42.059 -0.173 0.000 0.973 70 L HN 0.533 nan 8.230 nan 0.000 0.461 71 E N 0.215 120.372 120.200 -0.072 0.000 2.318 71 E HA 0.169 4.519 4.350 -0.000 0.000 0.265 71 E C -2.235 174.335 176.600 -0.050 0.000 1.069 71 E CA -1.613 54.756 56.400 -0.052 0.000 0.893 71 E CB 1.546 31.222 29.700 -0.039 0.000 1.076 71 E HN -0.103 nan 8.360 nan 0.000 0.414 72 P HA -0.112 nan 4.420 nan 0.000 0.199 72 P C 0.634 177.915 177.300 -0.030 0.000 1.169 72 P CA 1.929 65.009 63.100 -0.034 0.000 0.900 72 P CB -0.131 31.553 31.700 -0.027 0.000 0.733 73 T N -1.211 113.329 114.554 -0.023 0.000 12.429 73 T HA -0.309 4.041 4.350 -0.000 0.000 0.419 73 T C 1.535 176.223 174.700 -0.021 0.000 1.441 73 T CA 2.886 64.974 62.100 -0.019 0.000 2.381 73 T CB -2.446 66.412 68.868 -0.017 0.000 2.847 73 T HN -0.020 nan 8.240 nan 0.000 0.806 74 V N 2.096 121.992 119.914 -0.029 0.000 2.283 74 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 74 V C 2.599 178.671 176.094 -0.037 0.000 1.039 74 V CA 1.918 64.195 62.300 -0.037 0.000 1.016 74 V CB -0.844 30.945 31.823 -0.058 0.000 0.650 74 V HN 0.550 nan 8.190 nan 0.000 0.449 75 I N 0.904 121.452 120.570 -0.037 0.000 2.454 75 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 75 I C 2.160 178.260 176.117 -0.029 0.000 1.156 75 I CA 1.847 63.134 61.300 -0.022 0.000 1.433 75 I CB -1.224 36.769 38.000 -0.011 0.000 1.082 75 I HN 0.353 nan 8.210 nan 0.000 0.432 76 D N 1.439 121.823 120.400 -0.027 0.000 2.144 76 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 76 D C 2.417 178.706 176.300 -0.020 0.000 0.984 76 D CA 1.716 55.701 54.000 -0.024 0.000 0.834 76 D CB 0.066 40.854 40.800 -0.019 0.000 0.955 76 D HN 0.489 nan 8.370 nan 0.000 0.465 77 E N 0.165 120.356 120.200 -0.015 0.000 2.106 77 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 77 E C 2.187 178.787 176.600 -0.001 0.000 0.984 77 E CA 1.170 57.567 56.400 -0.004 0.000 0.806 77 E CB -1.004 28.698 29.700 0.002 0.000 0.750 77 E HN 0.167 nan 8.360 nan 0.000 0.458 78 V N 1.699 121.604 119.914 -0.015 0.000 2.332 78 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 78 V C 2.301 178.371 176.094 -0.039 0.000 1.055 78 V CA 2.026 64.307 62.300 -0.032 0.000 1.038 78 V CB -0.696 31.063 31.823 -0.105 0.000 0.651 78 V HN 0.672 nan 8.190 nan 0.000 0.450 79 R N -0.492 119.979 120.500 -0.050 0.000 2.423 79 R HA 0.153 4.493 4.340 -0.000 0.000 0.248 79 R C 1.196 177.487 176.300 -0.016 0.000 1.019 79 R CA 0.609 56.687 56.100 -0.037 0.000 1.119 79 R CB -0.241 30.032 30.300 -0.046 0.000 1.176 79 R HN 0.353 nan 8.270 nan 0.000 0.526 80 T N -0.639 113.911 114.554 -0.007 0.000 3.028 80 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 80 T C 0.481 175.179 174.700 -0.004 0.000 0.979 80 T CA 0.383 62.480 62.100 -0.006 0.000 1.004 80 T CB 0.808 69.672 68.868 -0.005 0.000 1.120 80 T HN 0.469 nan 8.240 nan 0.000 0.482 81 G N 2.050 110.853 108.800 0.005 0.000 2.530 81 G HA2 0.500 4.460 3.960 -0.000 0.000 0.316 81 G HA3 0.500 4.460 3.960 -0.000 0.000 0.316 81 G C -0.303 174.587 174.900 -0.018 0.000 1.298 81 G CA -0.425 44.671 45.100 -0.007 0.000 0.948 81 G HN 0.275 nan 8.290 nan 0.000 0.486 82 T N 0.191 114.692 114.554 -0.089 0.000 2.626 82 T HA -0.259 4.091 4.350 -0.000 0.000 0.232 82 T C 0.590 175.124 174.700 -0.276 0.000 1.014 82 T CA 1.440 63.424 62.100 -0.193 0.000 1.159 82 T CB -0.291 68.391 68.868 -0.309 0.000 1.026 82 T HN 1.293 nan 8.240 nan 0.000 0.449 83 Y N -1.563 118.785 120.300 0.080 0.000 4.839 83 Y HA -0.300 4.250 4.550 -0.000 0.000 0.288 83 Y C 2.130 178.116 175.900 0.144 0.000 0.883 83 Y CA 0.477 58.664 58.100 0.145 0.000 1.671 83 Y CB -1.534 37.049 38.460 0.205 0.000 1.041 83 Y HN 0.686 nan 8.280 nan 0.000 0.450 84 R N 1.569 122.163 120.500 0.156 0.000 2.096 84 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 84 R C 1.250 177.599 176.300 0.082 0.000 1.139 84 R CA 2.442 58.590 56.100 0.080 0.000 0.952 84 R CB -0.163 30.151 30.300 0.023 0.000 0.854 84 R HN 0.603 nan 8.270 nan 0.000 0.436 85 Q N 0.120 119.964 119.800 0.074 0.000 2.360 85 Q HA -0.012 4.328 4.340 -0.000 0.000 0.202 85 Q C 1.663 177.689 176.000 0.043 0.000 0.915 85 Q CA -0.120 55.700 55.803 0.030 0.000 0.943 85 Q CB 0.427 29.167 28.738 0.004 0.000 1.064 85 Q HN 0.252 nan 8.270 nan 0.000 0.511 86 L N -0.094 121.213 121.223 0.141 0.000 2.007 86 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 86 L C 0.470 177.256 176.870 -0.140 0.000 1.073 86 L CA 1.491 56.351 54.840 0.034 0.000 0.744 86 L CB -0.058 42.026 42.059 0.043 0.000 0.898 86 L HN -0.048 nan 8.230 nan 0.000 0.435 87 F N -1.088 118.756 119.950 -0.176 0.000 2.375 87 F HA 0.239 4.766 4.527 -0.000 0.000 0.313 87 F C 0.585 176.277 175.800 -0.181 0.000 1.176 87 F CA -0.488 57.368 58.000 -0.239 0.000 1.142 87 F CB 0.124 38.902 39.000 -0.370 0.000 1.275 87 F HN -0.052 nan 8.300 nan 0.000 0.544 88 H N 2.205 121.299 119.070 0.040 0.000 2.511 88 H HA 0.144 4.700 4.556 -0.000 0.000 0.346 88 H C -1.461 173.872 175.328 0.008 0.000 1.128 88 H CA -1.193 54.862 56.048 0.012 0.000 1.342 88 H CB 1.110 30.865 29.762 -0.012 0.000 1.470 88 H HN 0.195 nan 8.280 nan 0.000 0.546 89 P HA -0.230 nan 4.420 nan 0.000 0.215 89 P C 1.006 178.332 177.300 0.043 0.000 1.153 89 P CA 1.544 64.669 63.100 0.043 0.000 0.853 89 P CB 0.358 32.082 31.700 0.040 0.000 0.788 90 E N 1.662 121.905 120.200 0.073 0.000 2.058 90 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 90 E C 1.927 178.547 176.600 0.033 0.000 0.997 90 E CA 1.235 57.661 56.400 0.044 0.000 0.801 90 E CB -1.242 28.480 29.700 0.037 0.000 0.746 90 E HN 0.483 nan 8.360 nan 0.000 0.450 91 Q N 0.862 120.687 119.800 0.042 0.000 2.561 91 Q HA 0.034 4.374 4.340 -0.000 0.000 0.217 91 Q C 0.734 176.732 176.000 -0.003 0.000 0.980 91 Q CA 0.472 56.291 55.803 0.027 0.000 0.927 91 Q CB -0.294 28.460 28.738 0.027 0.000 0.980 91 Q HN 0.290 nan 8.270 nan 0.000 0.525 92 L N 2.284 123.487 121.223 -0.033 0.000 2.272 92 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 92 L C -0.602 176.271 176.870 0.004 0.000 1.045 92 L CA -0.617 54.199 54.840 -0.040 0.000 0.842 92 L CB 0.732 42.715 42.059 -0.126 0.000 1.224 92 L HN 0.160 nan 8.230 nan 0.000 0.430 93 I N 2.327 122.919 120.570 0.036 0.000 2.377 93 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 93 I C 0.357 176.460 176.117 -0.023 0.000 0.987 93 I CA -0.317 60.988 61.300 0.008 0.000 1.185 93 I CB 2.014 40.024 38.000 0.015 0.000 1.341 93 I HN 0.466 nan 8.210 nan 0.000 0.455 94 T N 1.740 116.269 114.554 -0.042 0.000 2.900 94 T HA 0.618 4.968 4.350 -0.000 0.000 0.295 94 T C 0.252 174.909 174.700 -0.072 0.000 1.044 94 T CA -0.502 61.562 62.100 -0.059 0.000 0.995 94 T CB 1.906 70.749 68.868 -0.042 0.000 1.072 94 T HN 0.759 nan 8.240 nan 0.000 0.473 95 G N 1.565 110.312 108.800 -0.089 0.000 3.596 95 G HA2 0.305 4.265 3.960 -0.000 0.000 0.274 95 G HA3 0.305 4.265 3.960 -0.000 0.000 0.274 95 G C 0.738 175.599 174.900 -0.065 0.000 1.007 95 G CA 0.451 45.496 45.100 -0.091 0.000 0.825 95 G HN 0.968 nan 8.290 nan 0.000 0.508 96 K N -0.373 119.997 120.400 -0.050 0.000 6.796 96 K HA -0.280 4.040 4.320 -0.000 0.000 0.469 96 K C 0.276 176.856 176.600 -0.034 0.000 0.368 96 K CA 2.092 58.358 56.287 -0.036 0.000 1.945 96 K CB -1.105 31.378 32.500 -0.028 0.000 0.693 96 K HN 0.540 nan 8.250 nan 0.000 0.773 97 E N 1.621 121.798 120.200 -0.039 0.000 2.195 97 E HA 0.266 4.616 4.350 -0.000 0.000 0.271 97 E C -0.369 176.204 176.600 -0.044 0.000 0.923 97 E CA -0.683 55.697 56.400 -0.033 0.000 0.790 97 E CB 1.334 31.020 29.700 -0.023 0.000 1.155 97 E HN 0.216 nan 8.360 nan 0.000 0.402 98 D N 1.863 122.240 120.400 -0.038 0.000 2.325 98 D HA 0.038 4.678 4.640 -0.000 0.000 0.237 98 D C 0.101 176.376 176.300 -0.040 0.000 1.328 98 D CA 0.694 54.669 54.000 -0.042 0.000 0.918 98 D CB 0.980 41.757 40.800 -0.038 0.000 1.156 98 D HN 0.556 nan 8.370 nan 0.000 0.485 99 A N 0.043 122.842 122.820 -0.036 0.000 2.390 99 A HA 0.441 4.761 4.320 -0.000 0.000 0.232 99 A C 0.975 178.537 177.584 -0.036 0.000 1.233 99 A CA 0.910 52.933 52.037 -0.024 0.000 0.907 99 A CB -0.155 18.843 19.000 -0.003 0.000 0.967 99 A HN 0.738 nan 8.150 nan 0.000 0.512 100 A N 0.670 123.457 122.820 -0.055 0.000 2.462 100 A HA -0.247 4.073 4.320 -0.000 0.000 0.294 100 A C 0.783 178.291 177.584 -0.126 0.000 1.461 100 A CA 0.999 52.978 52.037 -0.097 0.000 0.765 100 A CB -2.249 16.678 19.000 -0.122 0.000 1.071 100 A HN 1.002 nan 8.150 nan 0.000 0.401 101 N N -1.425 117.232 118.700 -0.072 0.000 2.741 101 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 101 N C -0.387 175.098 175.510 -0.041 0.000 1.112 101 N CA 1.572 54.587 53.050 -0.058 0.000 0.750 101 N CB -1.017 37.409 38.487 -0.103 0.000 1.119 101 N HN 1.414 nan 8.380 nan 0.000 0.561 102 N N -0.762 117.923 118.700 -0.024 0.000 2.397 102 N HA 0.033 4.773 4.740 -0.000 0.000 0.291 102 N C 0.545 176.170 175.510 0.192 0.000 1.065 102 N CA -0.604 52.461 53.050 0.024 0.000 0.884 102 N CB 0.480 38.755 38.487 -0.354 0.000 1.551 102 N HN 0.053 nan 8.380 nan 0.000 0.487 103 Y N 3.592 124.066 120.300 0.291 0.000 2.139 103 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 103 Y C 2.144 178.223 175.900 0.298 0.000 1.179 103 Y CA 2.844 61.111 58.100 0.279 0.000 1.161 103 Y CB -0.205 38.411 38.460 0.261 0.000 0.970 103 Y HN 0.739 nan 8.280 nan 0.000 0.511 104 A N 0.527 123.666 122.820 0.531 0.000 1.865 104 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 104 A C 2.306 180.075 177.584 0.309 0.000 1.191 104 A CA 2.096 54.444 52.037 0.518 0.000 0.623 104 A CB -0.911 18.436 19.000 0.578 0.000 0.826 104 A HN 0.574 nan 8.150 nan 0.000 0.444 105 R N -0.886 119.714 120.500 0.166 0.000 2.080 105 R HA -0.102 4.238 4.340 -0.000 0.000 0.236 105 R C 2.363 178.706 176.300 0.071 0.000 1.137 105 R CA 1.762 57.927 56.100 0.107 0.000 0.943 105 R CB -0.866 29.459 30.300 0.042 0.000 0.846 105 R HN 0.491 nan 8.270 nan 0.000 0.431 106 G N -0.991 107.828 108.800 0.032 0.000 2.491 106 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.218 106 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.218 106 G C 1.317 176.187 174.900 -0.049 0.000 1.180 106 G CA 1.551 46.656 45.100 0.009 0.000 0.774 106 G HN 0.547 nan 8.290 nan 0.000 0.562 107 H N -1.409 117.429 119.070 -0.387 0.000 2.395 107 H HA 0.086 4.642 4.556 -0.000 0.000 0.299 107 H C 2.055 177.090 175.328 -0.487 0.000 1.070 107 H CA 1.593 57.265 56.048 -0.628 0.000 1.356 107 H CB 0.133 29.116 29.762 -1.299 0.000 1.401 107 H HN 0.516 nan 8.280 nan 0.000 0.524 108 Y N -2.270 118.081 120.300 0.085 0.000 2.447 108 Y HA 0.100 4.650 4.550 -0.000 0.000 0.286 108 Y C 2.707 178.642 175.900 0.057 0.000 1.153 108 Y CA 0.617 58.776 58.100 0.100 0.000 1.241 108 Y CB -0.169 38.371 38.460 0.133 0.000 1.284 108 Y HN 0.032 nan 8.280 nan 0.000 0.520 109 T N 0.698 115.393 114.554 0.235 0.000 2.706 109 T HA -0.114 4.236 4.350 -0.000 0.000 0.255 109 T C 1.784 176.533 174.700 0.082 0.000 1.048 109 T CA 1.694 63.880 62.100 0.143 0.000 1.153 109 T CB -0.457 68.486 68.868 0.126 0.000 0.865 109 T HN 0.221 nan 8.240 nan 0.000 0.414 110 I N 0.853 121.455 120.570 0.054 0.000 2.716 110 I HA 0.231 4.401 4.170 -0.000 0.000 0.259 110 I C 2.252 178.369 176.117 0.001 0.000 1.172 110 I CA 0.884 62.192 61.300 0.013 0.000 1.478 110 I CB -0.637 37.355 38.000 -0.013 0.000 1.104 110 I HN 0.255 nan 8.210 nan 0.000 0.439 111 G N 0.898 109.718 108.800 0.033 0.000 2.514 111 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 111 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 111 G C 1.727 176.688 174.900 0.102 0.000 1.198 111 G CA 1.018 46.180 45.100 0.102 0.000 0.780 111 G HN 0.327 nan 8.290 nan 0.000 0.565 112 K N 0.078 120.512 120.400 0.056 0.000 2.097 112 K HA -0.253 4.067 4.320 -0.000 0.000 0.223 112 K C 2.388 179.016 176.600 0.046 0.000 1.049 112 K CA 2.088 58.403 56.287 0.047 0.000 0.956 112 K CB -0.253 32.282 32.500 0.058 0.000 0.746 112 K HN 0.365 nan 8.250 nan 0.000 0.461 113 E N 0.018 120.236 120.200 0.030 0.000 2.106 113 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 113 E C 2.031 178.636 176.600 0.008 0.000 0.984 113 E CA 0.891 57.299 56.400 0.013 0.000 0.806 113 E CB -0.186 29.514 29.700 -0.001 0.000 0.750 113 E HN 0.297 nan 8.360 nan 0.000 0.458 114 I N 0.779 121.346 120.570 -0.005 0.000 3.603 114 I HA -0.009 4.161 4.170 -0.000 0.000 0.297 114 I C 1.869 178.038 176.117 0.087 0.000 1.269 114 I CA 0.098 61.380 61.300 -0.030 0.000 1.361 114 I CB 0.230 38.112 38.000 -0.197 0.000 1.063 114 I HN 0.009 nan 8.210 nan 0.000 0.448 115 I N 0.069 120.757 120.570 0.198 0.000 2.830 115 I HA -0.199 3.971 4.170 -0.000 0.000 0.263 115 I C 1.514 177.691 176.117 0.099 0.000 1.230 115 I CA 1.355 62.808 61.300 0.254 0.000 1.480 115 I CB -0.309 37.782 38.000 0.151 0.000 1.095 115 I HN 0.258 nan 8.210 nan 0.000 0.455 116 D N 0.224 120.662 120.400 0.063 0.000 2.213 116 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 116 D C 1.996 178.319 176.300 0.038 0.000 0.961 116 D CA 0.552 54.572 54.000 0.034 0.000 0.853 116 D CB 0.500 41.312 40.800 0.020 0.000 0.967 116 D HN 0.260 nan 8.370 nan 0.000 0.496 117 L N 0.761 122.011 121.223 0.044 0.000 2.072 117 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 117 L C 2.273 179.178 176.870 0.058 0.000 1.079 117 L CA 1.135 55.998 54.840 0.039 0.000 0.752 117 L CB -0.368 41.705 42.059 0.023 0.000 0.906 117 L HN -0.191 nan 8.230 nan 0.000 0.436 118 V N -0.503 119.467 119.914 0.094 0.000 2.255 118 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 118 V C 2.509 178.656 176.094 0.088 0.000 1.051 118 V CA 1.961 64.334 62.300 0.121 0.000 1.018 118 V CB -0.693 31.278 31.823 0.246 0.000 0.641 118 V HN 0.389 nan 8.190 nan 0.000 0.445 119 L N 0.335 121.598 121.223 0.067 0.000 2.083 119 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 119 L C 2.177 179.087 176.870 0.068 0.000 1.083 119 L CA 2.149 57.016 54.840 0.044 0.000 0.752 119 L CB -0.600 41.464 42.059 0.009 0.000 0.899 119 L HN 0.409 nan 8.230 nan 0.000 0.433 120 D N -1.118 119.314 120.400 0.052 0.000 2.224 120 D HA -0.171 4.469 4.640 -0.000 0.000 0.205 120 D C 2.327 178.660 176.300 0.056 0.000 0.965 120 D CA 0.954 54.981 54.000 0.046 0.000 0.852 120 D CB 0.165 40.983 40.800 0.030 0.000 0.947 120 D HN 0.168 nan 8.370 nan 0.000 0.494 121 R N -0.413 120.124 120.500 0.061 0.000 2.075 121 R HA 0.144 4.484 4.340 -0.000 0.000 0.220 121 R C 2.510 178.857 176.300 0.078 0.000 1.118 121 R CA 0.322 56.458 56.100 0.060 0.000 0.986 121 R CB -0.114 30.219 30.300 0.055 0.000 0.884 121 R HN 0.190 nan 8.270 nan 0.000 0.439 122 I N 0.573 121.200 120.570 0.094 0.000 2.236 122 I HA -0.334 3.836 4.170 -0.000 0.000 0.249 122 I C 2.428 178.648 176.117 0.171 0.000 1.102 122 I CA 1.346 62.716 61.300 0.116 0.000 1.365 122 I CB -0.187 37.852 38.000 0.065 0.000 1.051 122 I HN 0.124 nan 8.210 nan 0.000 0.420 123 R N 0.963 121.580 120.500 0.195 0.000 2.241 123 R HA -0.139 4.201 4.340 -0.000 0.000 0.224 123 R C 2.064 178.450 176.300 0.143 0.000 1.101 123 R CA 1.179 57.421 56.100 0.236 0.000 0.995 123 R CB -0.034 30.369 30.300 0.171 0.000 0.870 123 R HN 0.234 nan 8.270 nan 0.000 0.463 124 K N -0.530 119.924 120.400 0.091 0.000 2.167 124 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 124 K C 1.598 178.221 176.600 0.038 0.000 1.052 124 K CA 0.777 57.093 56.287 0.048 0.000 0.956 124 K CB 0.164 32.677 32.500 0.021 0.000 0.735 124 K HN 0.177 nan 8.250 nan 0.000 0.451 125 L N -0.146 121.110 121.223 0.054 0.000 2.131 125 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 125 L C 2.436 179.333 176.870 0.044 0.000 1.087 125 L CA 0.805 55.666 54.840 0.035 0.000 0.767 125 L CB -0.486 41.599 42.059 0.044 0.000 0.917 125 L HN 0.168 nan 8.230 nan 0.000 0.441 126 A N 0.112 122.991 122.820 0.099 0.000 1.933 126 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 126 A C 1.819 179.457 177.584 0.091 0.000 1.175 126 A CA 2.044 54.152 52.037 0.118 0.000 0.628 126 A CB -0.528 18.659 19.000 0.312 0.000 0.814 126 A HN 0.316 nan 8.150 nan 0.000 0.444 127 D N -0.831 119.618 120.400 0.081 0.000 2.178 127 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 127 D C 1.964 178.279 176.300 0.024 0.000 0.980 127 D CA 0.958 54.988 54.000 0.050 0.000 0.842 127 D CB -0.067 40.756 40.800 0.038 0.000 0.948 127 D HN 0.245 nan 8.370 nan 0.000 0.472 128 Q N -0.662 119.146 119.800 0.013 0.000 2.369 128 Q HA 0.042 4.382 4.340 -0.000 0.000 0.206 128 Q C 0.028 176.026 176.000 -0.004 0.000 0.963 128 Q CA 0.247 56.049 55.803 -0.002 0.000 0.894 128 Q CB -0.221 28.509 28.738 -0.013 0.000 0.965 128 Q HN 0.266 nan 8.270 nan 0.000 0.475 129 C N 2.035 121.334 119.300 -0.002 0.000 2.223 129 C HA 0.275 4.735 4.460 -0.000 0.000 0.324 129 C C 0.758 175.742 174.990 -0.010 0.000 1.196 129 C CA -0.989 58.019 59.018 -0.015 0.000 1.628 129 C CB -0.089 27.628 27.740 -0.039 0.000 2.229 129 C HN 0.331 nan 8.230 nan 0.000 0.486 130 T N -0.083 114.465 114.554 -0.010 0.000 3.842 130 T HA 0.446 4.796 4.350 -0.000 0.000 0.267 130 T C 0.940 175.634 174.700 -0.010 0.000 1.173 130 T CA 0.532 62.628 62.100 -0.007 0.000 1.142 130 T CB -0.377 68.487 68.868 -0.007 0.000 1.191 130 T HN 1.537 nan 8.240 nan 0.000 0.895 131 G N 1.770 110.564 108.800 -0.011 0.000 2.526 131 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.225 131 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.225 131 G C -0.293 174.583 174.900 -0.040 0.000 1.120 131 G CA -0.504 44.586 45.100 -0.017 0.000 0.904 131 G HN 0.981 nan 8.290 nan 0.000 0.498 132 L N -0.026 121.163 121.223 -0.056 0.000 2.514 132 L HA 0.415 4.755 4.340 -0.000 0.000 0.280 132 L C 1.333 178.115 176.870 -0.146 0.000 1.223 132 L CA 1.420 56.184 54.840 -0.125 0.000 0.864 132 L CB 0.927 42.894 42.059 -0.153 0.000 1.118 132 L HN 0.484 nan 8.230 nan 0.000 0.494 133 Q N 2.723 122.406 119.800 -0.196 0.000 2.402 133 Q HA 0.368 4.708 4.340 -0.000 0.000 0.231 133 Q C 0.340 176.215 176.000 -0.207 0.000 0.888 133 Q CA 0.442 56.158 55.803 -0.145 0.000 0.938 133 Q CB 0.614 29.304 28.738 -0.080 0.000 1.086 133 Q HN 1.020 nan 8.270 nan 0.000 0.543 134 G N -0.477 108.077 108.800 -0.410 0.000 2.343 134 G HA2 0.197 4.157 3.960 -0.000 0.000 0.289 134 G HA3 0.197 4.157 3.960 -0.000 0.000 0.289 134 G C -1.767 172.718 174.900 -0.691 0.000 1.295 134 G CA -0.924 43.876 45.100 -0.499 0.000 0.869 134 G HN 0.073 nan 8.290 nan 0.000 0.522 135 F N -0.700 119.192 119.950 -0.097 0.000 2.538 135 F HA 0.777 5.304 4.527 -0.000 0.000 0.325 135 F C 0.202 175.980 175.800 -0.036 0.000 1.066 135 F CA -0.845 57.104 58.000 -0.085 0.000 0.946 135 F CB 2.303 41.232 39.000 -0.118 0.000 1.199 135 F HN 0.255 nan 8.300 nan 0.000 0.473 136 L N 3.219 124.571 121.223 0.215 0.000 2.324 136 L HA 0.481 4.821 4.340 -0.000 0.000 0.274 136 L C -0.868 176.103 176.870 0.168 0.000 1.012 136 L CA -0.508 54.438 54.840 0.177 0.000 0.859 136 L CB 1.352 43.588 42.059 0.295 0.000 1.224 136 L HN 0.334 nan 8.230 nan 0.000 0.429 137 V N 3.749 123.701 119.914 0.064 0.000 2.432 137 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 137 V C -0.357 175.784 176.094 0.078 0.000 1.043 137 V CA -0.084 62.257 62.300 0.068 0.000 0.925 137 V CB 1.081 32.888 31.823 -0.027 0.000 0.985 137 V HN 0.340 nan 8.190 nan 0.000 0.466 138 F N 5.869 125.890 119.950 0.117 0.000 2.427 138 F HA 0.641 5.168 4.527 -0.000 0.000 0.348 138 F C 0.242 176.205 175.800 0.271 0.000 1.125 138 F CA -0.342 57.776 58.000 0.198 0.000 0.989 138 F CB 1.087 40.089 39.000 0.003 0.000 1.165 138 F HN 0.706 nan 8.300 nan 0.000 0.442 139 H N -0.335 118.875 119.070 0.234 0.000 3.042 139 H HA 0.481 5.037 4.556 -0.000 0.000 0.346 139 H C -1.305 174.120 175.328 0.161 0.000 1.294 139 H CA -1.385 54.775 56.048 0.185 0.000 1.141 139 H CB 0.856 30.731 29.762 0.188 0.000 1.872 139 H HN 0.418 nan 8.280 nan 0.000 0.541 140 S N 0.724 116.458 115.700 0.058 0.000 2.601 140 S HA 0.277 4.747 4.470 -0.000 0.000 0.271 140 S C 0.883 175.537 174.600 0.091 0.000 1.305 140 S CA -0.751 57.448 58.200 -0.003 0.000 1.022 140 S CB 0.861 64.092 63.200 0.051 0.000 0.940 140 S HN 0.581 nan 8.310 nan 0.000 0.525 141 F N 1.150 121.045 119.950 -0.093 0.000 2.123 141 F HA 0.185 4.712 4.527 -0.000 0.000 0.289 141 F C 2.084 177.907 175.800 0.038 0.000 1.099 141 F CA 0.203 58.188 58.000 -0.025 0.000 1.234 141 F CB -0.437 38.544 39.000 -0.032 0.000 1.034 141 F HN 0.810 nan 8.300 nan 0.000 0.479 142 G N -0.382 108.541 108.800 0.204 0.000 2.611 142 G HA2 0.395 4.355 3.960 -0.000 0.000 0.273 142 G HA3 0.395 4.355 3.960 -0.000 0.000 0.273 142 G C -0.216 174.759 174.900 0.124 0.000 1.305 142 G CA 0.228 45.394 45.100 0.110 0.000 1.010 142 G HN 0.657 nan 8.290 nan 0.000 0.509 143 G N -2.179 106.679 108.800 0.097 0.000 2.785 143 G HA2 0.281 4.241 3.960 -0.000 0.000 0.685 143 G HA3 0.281 4.241 3.960 -0.000 0.000 0.685 143 G C 0.985 175.963 174.900 0.130 0.000 1.480 143 G CA 0.128 45.281 45.100 0.088 0.000 0.915 143 G HN 1.578 nan 8.290 nan 0.000 0.576 144 G N -0.587 108.269 108.800 0.094 0.000 2.547 144 G HA2 0.188 4.148 3.960 -0.000 0.000 0.214 144 G HA3 0.188 4.148 3.960 -0.000 0.000 0.214 144 G C 2.082 177.058 174.900 0.128 0.000 1.254 144 G CA 2.330 47.492 45.100 0.102 0.000 0.817 144 G HN 2.064 nan 8.290 nan 0.000 0.551 145 T N -0.144 114.468 114.554 0.097 0.000 2.951 145 T HA 0.121 4.471 4.350 -0.000 0.000 0.268 145 T C 2.401 177.227 174.700 0.209 0.000 1.073 145 T CA 1.777 63.952 62.100 0.125 0.000 1.134 145 T CB -0.527 68.362 68.868 0.036 0.000 0.884 145 T HN 0.267 nan 8.240 nan 0.000 0.479 146 G N 1.129 110.051 108.800 0.203 0.000 2.440 146 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 146 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 146 G C 1.993 177.143 174.900 0.416 0.000 1.154 146 G CA 1.488 46.760 45.100 0.287 0.000 0.767 146 G HN 0.731 nan 8.290 nan 0.000 0.552 147 S N 0.161 116.081 115.700 0.368 0.000 2.387 147 S HA 0.200 4.670 4.470 -0.000 0.000 0.221 147 S C 2.447 177.299 174.600 0.420 0.000 1.041 147 S CA 1.172 59.640 58.200 0.448 0.000 0.959 147 S CB -0.680 62.771 63.200 0.418 0.000 0.843 147 S HN 0.418 nan 8.310 nan 0.000 0.488 148 G N 0.999 109.958 108.800 0.265 0.000 2.464 148 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.214 148 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.214 148 G C 1.272 176.140 174.900 -0.053 0.000 1.218 148 G CA 0.672 45.726 45.100 -0.076 0.000 0.794 148 G HN 0.470 nan 8.290 nan 0.000 0.542 149 F N 1.813 121.706 119.950 -0.096 0.000 2.234 149 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 149 F C 2.880 178.606 175.800 -0.123 0.000 1.087 149 F CA 1.809 59.726 58.000 -0.139 0.000 1.340 149 F CB -0.023 38.926 39.000 -0.084 0.000 1.031 149 F HN 0.107 nan 8.300 nan 0.000 0.500 150 T N -0.882 113.610 114.554 -0.105 0.000 2.674 150 T HA -0.226 4.124 4.350 -0.000 0.000 0.265 150 T C 2.191 176.735 174.700 -0.259 0.000 1.039 150 T CA 1.606 63.571 62.100 -0.226 0.000 1.150 150 T CB -0.663 68.081 68.868 -0.207 0.000 0.864 150 T HN 0.257 nan 8.240 nan 0.000 0.427 151 S N 0.787 116.442 115.700 -0.076 0.000 2.368 151 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 151 S C 1.961 176.458 174.600 -0.172 0.000 1.044 151 S CA 1.367 59.581 58.200 0.024 0.000 1.062 151 S CB -0.567 62.858 63.200 0.376 0.000 0.931 151 S HN 0.320 nan 8.310 nan 0.000 0.440 152 L N 1.313 122.265 121.223 -0.452 0.000 2.083 152 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 152 L C 2.167 178.707 176.870 -0.550 0.000 1.083 152 L CA 1.403 55.844 54.840 -0.664 0.000 0.752 152 L CB -0.442 41.055 42.059 -0.937 0.000 0.899 152 L HN 0.368 nan 8.230 nan 0.000 0.433 153 L N -1.307 119.515 121.223 -0.669 0.000 1.970 153 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 153 L C 2.502 179.135 176.870 -0.396 0.000 1.071 153 L CA 1.764 56.261 54.840 -0.571 0.000 0.751 153 L CB -0.240 41.451 42.059 -0.614 0.000 0.889 153 L HN 0.339 nan 8.230 nan 0.000 0.432 154 M N -0.696 118.691 119.600 -0.355 0.000 2.202 154 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 154 M C 2.011 178.067 176.300 -0.407 0.000 1.063 154 M CA 1.477 56.603 55.300 -0.289 0.000 1.097 154 M CB -0.955 31.532 32.600 -0.188 0.000 1.382 154 M HN 0.350 nan 8.290 nan 0.000 0.413 155 E N 0.247 120.140 120.200 -0.511 0.000 2.017 155 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 155 E C 2.083 178.475 176.600 -0.347 0.000 0.997 155 E CA 0.927 56.942 56.400 -0.642 0.000 0.804 155 E CB -0.305 29.162 29.700 -0.389 0.000 0.757 155 E HN 0.513 nan 8.360 nan 0.000 0.448 156 R N 0.586 120.927 120.500 -0.264 0.000 2.189 156 R HA -0.006 4.334 4.340 -0.000 0.000 0.223 156 R C 2.509 178.739 176.300 -0.117 0.000 1.092 156 R CA 0.430 56.428 56.100 -0.170 0.000 0.989 156 R CB -0.405 29.792 30.300 -0.172 0.000 0.876 156 R HN 0.232 nan 8.270 nan 0.000 0.457 157 L N 0.283 121.422 121.223 -0.139 0.000 2.027 157 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 157 L C 2.189 179.104 176.870 0.075 0.000 1.074 157 L CA 1.148 55.968 54.840 -0.032 0.000 0.745 157 L CB -0.284 41.646 42.059 -0.216 0.000 0.898 157 L HN 0.073 nan 8.230 nan 0.000 0.433 158 S N -0.951 114.752 115.700 0.005 0.000 2.500 158 S HA -0.098 4.372 4.470 -0.000 0.000 0.239 158 S C 1.757 176.395 174.600 0.063 0.000 0.989 158 S CA 0.678 58.930 58.200 0.087 0.000 0.951 158 S CB 0.033 63.345 63.200 0.187 0.000 0.759 158 S HN 0.186 nan 8.310 nan 0.000 0.523 159 V N 0.838 120.755 119.914 0.004 0.000 2.575 159 V HA 0.009 4.129 4.120 -0.000 0.000 0.242 159 V C 1.527 177.587 176.094 -0.056 0.000 1.045 159 V CA 1.279 63.568 62.300 -0.019 0.000 1.065 159 V CB -0.395 31.401 31.823 -0.044 0.000 0.717 159 V HN 0.288 nan 8.190 nan 0.000 0.467 160 D N -1.379 118.962 120.400 -0.097 0.000 2.305 160 D HA 0.040 4.680 4.640 -0.000 0.000 0.206 160 D C -0.246 175.724 176.300 -0.550 0.000 0.974 160 D CA 0.719 54.533 54.000 -0.311 0.000 0.871 160 D CB 0.140 40.720 40.800 -0.366 0.000 0.947 160 D HN 0.547 nan 8.370 nan 0.000 0.516 161 Y N -0.613 119.725 120.300 0.064 0.000 2.681 161 Y HA 0.424 4.974 4.550 -0.000 0.000 0.347 161 Y C 1.336 177.292 175.900 0.093 0.000 1.029 161 Y CA -1.018 57.153 58.100 0.120 0.000 1.279 161 Y CB 1.321 39.952 38.460 0.286 0.000 1.096 161 Y HN -0.180 nan 8.280 nan 0.000 0.580 162 G N 2.495 111.380 108.800 0.141 0.000 2.877 162 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.211 162 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.211 162 G C 1.373 176.335 174.900 0.103 0.000 1.367 162 G CA 1.486 46.644 45.100 0.097 0.000 0.807 162 G HN 0.543 nan 8.290 nan 0.000 0.666 163 K N 1.054 121.503 120.400 0.082 0.000 1.991 163 K HA -0.002 4.318 4.320 -0.000 0.000 0.212 163 K C 0.940 177.584 176.600 0.073 0.000 1.049 163 K CA 0.925 57.249 56.287 0.061 0.000 0.932 163 K CB -0.364 32.160 32.500 0.041 0.000 0.717 163 K HN 0.122 nan 8.250 nan 0.000 0.441 164 K N 2.429 122.883 120.400 0.090 0.000 2.454 164 K HA -0.095 4.225 4.320 -0.000 0.000 0.261 164 K C -0.028 176.612 176.600 0.066 0.000 1.053 164 K CA 0.572 56.892 56.287 0.055 0.000 1.159 164 K CB -0.458 32.079 32.500 0.061 0.000 0.786 164 K HN 0.123 nan 8.250 nan 0.000 0.485 165 S N 2.418 118.125 115.700 0.011 0.000 2.589 165 S HA 0.135 4.605 4.470 -0.000 0.000 0.265 165 S C 0.316 174.945 174.600 0.048 0.000 1.342 165 S CA -0.242 57.968 58.200 0.015 0.000 1.005 165 S CB 0.623 63.822 63.200 -0.002 0.000 0.909 165 S HN 0.340 nan 8.310 nan 0.000 0.555 166 K N 1.349 121.755 120.400 0.010 0.000 2.601 166 K HA 0.404 4.724 4.320 -0.000 0.000 0.249 166 K C -1.821 174.719 176.600 -0.100 0.000 0.966 166 K CA -0.540 55.759 56.287 0.020 0.000 0.827 166 K CB 1.273 33.797 32.500 0.040 0.000 1.178 166 K HN 0.217 nan 8.250 nan 0.000 0.437 167 L N 3.037 124.195 121.223 -0.109 0.000 2.317 167 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 167 L C -0.083 176.650 176.870 -0.227 0.000 1.024 167 L CA -0.220 54.471 54.840 -0.249 0.000 0.810 167 L CB 1.492 43.394 42.059 -0.262 0.000 1.240 167 L HN 0.600 nan 8.230 nan 0.000 0.427 168 E N 2.255 122.263 120.200 -0.319 0.000 2.238 168 E HA 0.486 4.836 4.350 -0.000 0.000 0.267 168 E C -1.593 174.782 176.600 -0.375 0.000 0.887 168 E CA -0.608 55.678 56.400 -0.191 0.000 0.769 168 E CB 1.512 31.234 29.700 0.037 0.000 1.187 168 E HN 0.287 nan 8.360 nan 0.000 0.416 169 F N 1.908 121.741 119.950 -0.196 0.000 2.311 169 F HA 0.290 4.817 4.527 -0.000 0.000 0.371 169 F C -0.263 175.482 175.800 -0.092 0.000 1.083 169 F CA -0.546 57.349 58.000 -0.175 0.000 1.113 169 F CB 1.780 40.497 39.000 -0.472 0.000 1.349 169 F HN 0.311 nan 8.300 nan 0.000 0.470 170 S N 3.952 119.606 115.700 -0.077 0.000 2.525 170 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 170 S C -0.202 174.164 174.600 -0.390 0.000 1.234 170 S CA -0.481 57.442 58.200 -0.462 0.000 1.058 170 S CB 1.108 63.770 63.200 -0.897 0.000 0.983 170 S HN 0.356 nan 8.310 nan 0.000 0.495 171 I N 3.624 123.989 120.570 -0.342 0.000 2.307 171 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 171 I C -0.373 175.664 176.117 -0.133 0.000 1.054 171 I CA -0.396 60.812 61.300 -0.154 0.000 1.218 171 I CB 0.081 38.056 38.000 -0.042 0.000 1.398 171 I HN 0.617 nan 8.210 nan 0.000 0.475 172 Y N 10.114 130.254 120.300 -0.268 0.000 2.465 172 Y HA 0.291 4.841 4.550 -0.000 0.000 0.331 172 Y C -2.097 173.819 175.900 0.027 0.000 1.102 172 Y CA -2.282 55.779 58.100 -0.065 0.000 1.358 172 Y CB 0.393 38.769 38.460 -0.141 0.000 1.213 172 Y HN 0.386 nan 8.280 nan 0.000 0.525 173 P HA 0.294 nan 4.420 nan 0.000 0.275 173 P C -1.540 175.697 177.300 -0.105 0.000 1.227 173 P CA -0.151 62.880 63.100 -0.115 0.000 0.781 173 P CB 1.336 32.949 31.700 -0.145 0.000 0.906 174 A N 4.478 127.287 122.820 -0.018 0.000 2.393 174 A HA 0.588 4.908 4.320 -0.000 0.000 0.306 174 A C -1.980 175.564 177.584 -0.066 0.000 1.050 174 A CA -1.763 50.259 52.037 -0.026 0.000 0.724 174 A CB 1.026 20.029 19.000 0.005 0.000 1.248 174 A HN 0.197 nan 8.150 nan 0.000 0.424 175 P HA -0.281 nan 4.420 nan 0.000 0.216 175 P C 1.605 178.843 177.300 -0.103 0.000 1.157 175 P CA 2.000 65.053 63.100 -0.078 0.000 0.880 175 P CB 0.170 31.829 31.700 -0.069 0.000 0.791 176 Q N -0.603 119.091 119.800 -0.177 0.000 2.030 176 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 176 Q C 1.203 177.092 176.000 -0.186 0.000 0.986 176 Q CA 1.499 57.164 55.803 -0.230 0.000 0.843 176 Q CB -1.375 27.092 28.738 -0.452 0.000 0.904 176 Q HN 0.155 nan 8.270 nan 0.000 0.420 177 V N 2.181 121.986 119.914 -0.182 0.000 2.306 177 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 177 V C -0.470 175.642 176.094 0.030 0.000 1.404 177 V CA 0.267 62.515 62.300 -0.086 0.000 1.467 177 V CB 0.077 31.869 31.823 -0.051 0.000 1.459 177 V HN 0.474 nan 8.190 nan 0.000 0.518 178 S N 0.827 116.531 115.700 0.007 0.000 2.537 178 S HA 0.427 4.897 4.470 -0.000 0.000 0.270 178 S C 0.708 175.319 174.600 0.018 0.000 1.142 178 S CA 0.214 58.439 58.200 0.043 0.000 0.870 178 S CB 2.171 65.377 63.200 0.009 0.000 1.112 178 S HN 0.533 nan 8.310 nan 0.000 0.466 179 T N 1.756 116.328 114.554 0.031 0.000 2.815 179 T HA 0.480 4.830 4.350 -0.000 0.000 0.244 179 T C 1.061 175.745 174.700 -0.027 0.000 1.040 179 T CA 0.657 62.762 62.100 0.008 0.000 1.176 179 T CB -0.877 68.004 68.868 0.022 0.000 0.880 179 T HN 1.237 nan 8.240 nan 0.000 0.414 180 A N 1.051 123.846 122.820 -0.042 0.000 2.327 180 A HA 0.624 4.944 4.320 -0.000 0.000 0.283 180 A C 1.340 178.850 177.584 -0.125 0.000 1.127 180 A CA -0.601 51.382 52.037 -0.089 0.000 0.810 180 A CB 0.792 19.738 19.000 -0.090 0.000 1.066 180 A HN 0.260 nan 8.150 nan 0.000 0.492 181 V N 2.501 122.295 119.914 -0.201 0.000 2.591 181 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 181 V C 2.172 178.049 176.094 -0.361 0.000 1.053 181 V CA 2.104 64.252 62.300 -0.253 0.000 1.068 181 V CB 0.090 31.734 31.823 -0.299 0.000 0.689 181 V HN 0.981 nan 8.190 nan 0.000 0.462 182 V N -2.150 117.519 119.914 -0.409 0.000 3.630 182 V HA 0.076 4.196 4.120 -0.000 0.000 0.273 182 V C 1.811 177.852 176.094 -0.089 0.000 1.248 182 V CA 1.089 63.199 62.300 -0.316 0.000 1.170 182 V CB -0.272 31.461 31.823 -0.150 0.000 0.899 182 V HN 0.514 nan 8.190 nan 0.000 0.457 183 E N 1.745 121.888 120.200 -0.096 0.000 2.048 183 E HA -0.156 4.194 4.350 -0.000 0.000 0.202 183 E C -0.129 176.471 176.600 -0.001 0.000 1.021 183 E CA 2.847 59.231 56.400 -0.026 0.000 0.825 183 E CB -1.153 28.517 29.700 -0.051 0.000 0.756 183 E HN 0.563 nan 8.360 nan 0.000 0.454 184 P HA -0.219 nan 4.420 nan 0.000 0.216 184 P C 0.736 178.164 177.300 0.214 0.000 1.157 184 P CA 1.574 64.695 63.100 0.035 0.000 0.880 184 P CB -0.207 31.498 31.700 0.009 0.000 0.791 185 Y N -0.446 119.961 120.300 0.178 0.000 2.053 185 Y HA -0.283 4.267 4.550 -0.000 0.000 0.277 185 Y C 2.423 178.346 175.900 0.038 0.000 1.159 185 Y CA 0.735 58.947 58.100 0.187 0.000 1.125 185 Y CB -0.900 37.625 38.460 0.109 0.000 0.969 185 Y HN -0.015 nan 8.280 nan 0.000 0.492 186 N N 0.010 118.865 118.700 0.259 0.000 2.104 186 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 186 N C 1.866 177.379 175.510 0.006 0.000 1.024 186 N CA 1.576 54.731 53.050 0.175 0.000 0.853 186 N CB -0.643 38.001 38.487 0.262 0.000 1.008 186 N HN 0.246 nan 8.380 nan 0.000 0.424 187 S N 1.499 117.172 115.700 -0.045 0.000 2.354 187 S HA -0.087 4.383 4.470 -0.000 0.000 0.219 187 S C 1.991 176.372 174.600 -0.364 0.000 1.035 187 S CA 0.796 58.825 58.200 -0.284 0.000 1.037 187 S CB -0.274 62.758 63.200 -0.281 0.000 0.956 187 S HN 0.173 nan 8.310 nan 0.000 0.428 188 I N 1.747 122.164 120.570 -0.255 0.000 2.264 188 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 188 I C 2.204 178.062 176.117 -0.432 0.000 1.111 188 I CA 0.977 62.042 61.300 -0.390 0.000 1.382 188 I CB -1.513 36.123 38.000 -0.607 0.000 1.060 188 I HN 0.245 nan 8.210 nan 0.000 0.418 189 L N -0.279 120.680 121.223 -0.439 0.000 2.017 189 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 189 L C 2.658 179.140 176.870 -0.647 0.000 1.073 189 L CA 2.079 56.510 54.840 -0.681 0.000 0.745 189 L CB -0.564 40.908 42.059 -0.978 0.000 0.894 189 L HN 0.315 nan 8.230 nan 0.000 0.432 190 T N -2.375 111.918 114.554 -0.436 0.000 2.735 190 T HA -0.220 4.130 4.350 -0.000 0.000 0.256 190 T C 1.941 176.615 174.700 -0.043 0.000 1.042 190 T CA 1.907 63.945 62.100 -0.104 0.000 1.147 190 T CB -0.149 68.842 68.868 0.206 0.000 0.865 190 T HN 0.272 nan 8.240 nan 0.000 0.421 191 T N 0.037 114.517 114.554 -0.123 0.000 2.802 191 T HA -0.263 4.087 4.350 -0.000 0.000 0.269 191 T C 1.740 176.405 174.700 -0.058 0.000 1.062 191 T CA 2.400 64.460 62.100 -0.067 0.000 1.133 191 T CB -0.654 68.041 68.868 -0.288 0.000 0.852 191 T HN 0.697 nan 8.240 nan 0.000 0.485 192 H N 0.534 119.466 119.070 -0.229 0.000 2.284 192 H HA 0.018 4.574 4.556 -0.000 0.000 0.304 192 H C 2.349 177.614 175.328 -0.105 0.000 1.069 192 H CA 2.441 58.361 56.048 -0.213 0.000 1.327 192 H CB -0.695 28.895 29.762 -0.288 0.000 1.387 192 H HN 0.361 nan 8.280 nan 0.000 0.498 193 T N -1.545 112.861 114.554 -0.246 0.000 2.867 193 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 193 T C 2.008 176.724 174.700 0.026 0.000 1.057 193 T CA 1.599 63.582 62.100 -0.195 0.000 1.136 193 T CB -0.575 68.289 68.868 -0.007 0.000 0.874 193 T HN 0.352 nan 8.240 nan 0.000 0.466 194 T N 1.208 115.808 114.554 0.077 0.000 3.014 194 T HA 0.171 4.521 4.350 -0.000 0.000 0.263 194 T C 1.819 176.623 174.700 0.174 0.000 1.078 194 T CA 0.178 62.380 62.100 0.170 0.000 1.135 194 T CB -0.388 68.599 68.868 0.198 0.000 0.895 194 T HN 0.165 nan 8.240 nan 0.000 0.480 195 L N 1.849 123.116 121.223 0.072 0.000 1.971 195 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 195 L C 1.981 178.846 176.870 -0.008 0.000 1.072 195 L CA 2.065 56.917 54.840 0.021 0.000 0.758 195 L CB -0.346 41.656 42.059 -0.095 0.000 0.889 195 L HN 0.379 nan 8.230 nan 0.000 0.433 196 E N -2.535 117.567 120.200 -0.164 0.000 2.485 196 E HA -0.104 4.245 4.350 -0.000 0.000 0.194 196 E C 0.793 177.159 176.600 -0.389 0.000 1.098 196 E CA 0.784 57.023 56.400 -0.270 0.000 0.878 196 E CB -0.266 29.227 29.700 -0.345 0.000 0.939 196 E HN 0.668 nan 8.360 nan 0.000 0.503 197 H N -1.384 117.705 119.070 0.031 0.000 3.241 197 H HA 0.287 4.843 4.556 -0.000 0.000 0.260 197 H C 0.219 175.547 175.328 -0.000 0.000 1.084 197 H CA -0.189 55.864 56.048 0.008 0.000 1.203 197 H CB 1.036 30.789 29.762 -0.014 0.000 1.524 197 H HN -0.031 nan 8.280 nan 0.000 0.521 198 S N -0.192 115.582 115.700 0.123 0.000 2.672 198 S HA 0.091 4.561 4.470 -0.000 0.000 0.276 198 S C 0.453 174.859 174.600 -0.323 0.000 1.207 198 S CA -0.506 57.662 58.200 -0.054 0.000 1.002 198 S CB 0.950 64.148 63.200 -0.003 0.000 0.998 198 S HN 0.295 nan 8.310 nan 0.000 0.542 199 D N -0.272 119.842 120.400 -0.476 0.000 2.597 199 D HA 0.182 4.822 4.640 -0.000 0.000 0.261 199 D C 0.139 176.000 176.300 -0.733 0.000 1.023 199 D CA 0.485 54.194 54.000 -0.485 0.000 0.927 199 D CB 0.740 41.403 40.800 -0.229 0.000 1.168 199 D HN 0.476 nan 8.370 nan 0.000 0.491 200 C N 0.778 119.661 119.300 -0.695 0.000 2.880 200 C HA 0.801 5.261 4.460 -0.000 0.000 0.320 200 C C -1.612 172.934 174.990 -0.741 0.000 1.176 200 C CA -0.376 58.209 59.018 -0.722 0.000 1.390 200 C CB 0.971 28.381 27.740 -0.550 0.000 1.846 200 C HN 0.239 nan 8.230 nan 0.000 0.478 201 A N 4.031 126.426 122.820 -0.709 0.000 2.359 201 A HA 0.802 5.122 4.320 -0.000 0.000 0.303 201 A C -1.246 176.070 177.584 -0.446 0.000 1.066 201 A CA -0.306 51.465 52.037 -0.443 0.000 0.730 201 A CB 0.616 19.625 19.000 0.014 0.000 1.211 201 A HN 0.831 nan 8.150 nan 0.000 0.439 202 F N 2.470 122.234 119.950 -0.311 0.000 2.334 202 F HA 0.425 4.952 4.527 -0.000 0.000 0.367 202 F C 0.615 176.334 175.800 -0.135 0.000 1.115 202 F CA -0.111 57.735 58.000 -0.257 0.000 1.116 202 F CB 1.425 40.111 39.000 -0.525 0.000 1.230 202 F HN 0.504 nan 8.300 nan 0.000 0.484 203 M N 3.187 122.848 119.600 0.101 0.000 2.250 203 M HA 0.445 4.925 4.480 -0.000 0.000 0.344 203 M C -0.923 175.356 176.300 -0.034 0.000 1.150 203 M CA -0.365 54.895 55.300 -0.066 0.000 1.147 203 M CB 1.175 33.660 32.600 -0.191 0.000 1.498 203 M HN 0.208 nan 8.290 nan 0.000 0.461 204 V N 2.637 122.512 119.914 -0.066 0.000 2.409 204 V HA 0.178 4.298 4.120 -0.000 0.000 0.290 204 V C -0.742 175.352 176.094 0.001 0.000 1.017 204 V CA -0.917 61.379 62.300 -0.007 0.000 0.841 204 V CB 1.547 33.401 31.823 0.051 0.000 1.003 204 V HN 0.686 nan 8.190 nan 0.000 0.426 205 D N 3.717 124.105 120.400 -0.019 0.000 2.344 205 D HA 0.102 4.742 4.640 -0.000 0.000 0.253 205 D C 1.203 177.560 176.300 0.095 0.000 1.255 205 D CA 0.464 54.497 54.000 0.054 0.000 0.894 205 D CB 0.444 41.194 40.800 -0.083 0.000 1.067 205 D HN 0.571 nan 8.370 nan 0.000 0.492 206 N N 2.681 121.460 118.700 0.131 0.000 2.184 206 N HA -0.237 4.503 4.740 -0.000 0.000 0.190 206 N C 1.368 176.950 175.510 0.121 0.000 1.011 206 N CA 0.794 53.918 53.050 0.124 0.000 0.867 206 N CB 0.226 38.786 38.487 0.123 0.000 0.993 206 N HN 0.598 nan 8.380 nan 0.000 0.433 207 E N 0.550 120.802 120.200 0.087 0.000 2.072 207 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 207 E C 1.942 178.619 176.600 0.129 0.000 0.985 207 E CA 0.968 57.401 56.400 0.055 0.000 0.801 207 E CB -0.015 29.697 29.700 0.019 0.000 0.750 207 E HN 0.366 nan 8.360 nan 0.000 0.452 208 A N 1.341 124.211 122.820 0.085 0.000 1.858 208 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 208 A C 2.113 179.755 177.584 0.097 0.000 1.190 208 A CA 1.349 53.428 52.037 0.069 0.000 0.617 208 A CB -0.567 18.444 19.000 0.018 0.000 0.827 208 A HN 0.336 nan 8.150 nan 0.000 0.443 209 I N -1.178 119.451 120.570 0.100 0.000 2.454 209 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 209 I C 2.332 178.527 176.117 0.131 0.000 1.156 209 I CA 1.444 62.800 61.300 0.094 0.000 1.433 209 I CB -1.474 36.579 38.000 0.088 0.000 1.082 209 I HN 0.633 nan 8.210 nan 0.000 0.432 210 Y N 1.838 122.154 120.300 0.027 0.000 2.286 210 Y HA -0.145 4.405 4.550 -0.000 0.000 0.293 210 Y C 2.133 178.040 175.900 0.012 0.000 1.124 210 Y CA 1.347 59.459 58.100 0.020 0.000 1.178 210 Y CB -0.278 38.195 38.460 0.021 0.000 1.010 210 Y HN 0.086 nan 8.280 nan 0.000 0.536 211 D N 0.318 120.882 120.400 0.272 0.000 2.178 211 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 211 D C 2.008 178.321 176.300 0.022 0.000 0.974 211 D CA 1.270 55.357 54.000 0.144 0.000 0.841 211 D CB -0.097 40.797 40.800 0.156 0.000 0.953 211 D HN 0.402 nan 8.370 nan 0.000 0.478 212 I N 0.120 120.706 120.570 0.027 0.000 2.394 212 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 212 I C 2.309 178.411 176.117 -0.025 0.000 1.136 212 I CA 0.630 61.937 61.300 0.010 0.000 1.425 212 I CB -0.145 37.872 38.000 0.027 0.000 1.079 212 I HN 0.060 nan 8.210 nan 0.000 0.425 213 C N -0.040 119.222 119.300 -0.063 0.000 2.432 213 C HA -0.063 4.397 4.460 -0.000 0.000 0.282 213 C C 2.814 177.722 174.990 -0.136 0.000 1.388 213 C CA 0.686 59.644 59.018 -0.100 0.000 1.777 213 C CB -1.198 26.459 27.740 -0.138 0.000 1.882 213 C HN 0.421 nan 8.230 nan 0.000 0.520 214 R N -0.352 120.045 120.500 -0.170 0.000 2.105 214 R HA 0.071 4.411 4.340 -0.000 0.000 0.214 214 R C 2.435 178.689 176.300 -0.076 0.000 1.091 214 R CA 0.382 56.385 56.100 -0.163 0.000 1.007 214 R CB -0.232 29.926 30.300 -0.237 0.000 0.912 214 R HN 0.420 nan 8.270 nan 0.000 0.450 215 R N 0.537 121.010 120.500 -0.045 0.000 2.073 215 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 215 R C 1.694 177.987 176.300 -0.012 0.000 1.120 215 R CA 1.358 57.447 56.100 -0.018 0.000 0.967 215 R CB 0.082 30.381 30.300 -0.001 0.000 0.862 215 R HN 0.285 nan 8.270 nan 0.000 0.436 216 N N -0.469 118.225 118.700 -0.011 0.000 2.349 216 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 216 N C 1.191 176.703 175.510 0.003 0.000 1.024 216 N CA 0.583 53.636 53.050 0.004 0.000 0.869 216 N CB 0.210 38.707 38.487 0.018 0.000 1.022 216 N HN 0.043 nan 8.380 nan 0.000 0.433 217 L N 1.216 122.432 121.223 -0.011 0.000 2.509 217 L HA 0.064 4.404 4.340 -0.000 0.000 0.222 217 L C 0.319 177.176 176.870 -0.021 0.000 1.123 217 L CA 0.883 55.716 54.840 -0.012 0.000 0.856 217 L CB -0.949 41.097 42.059 -0.022 0.000 0.985 217 L HN 0.153 nan 8.230 nan 0.000 0.456 218 D N -0.177 120.203 120.400 -0.033 0.000 2.945 218 D HA -0.238 4.402 4.640 -0.000 0.000 0.225 218 D C 0.195 176.465 176.300 -0.049 0.000 1.158 218 D CA 0.384 54.363 54.000 -0.036 0.000 0.805 218 D CB -0.890 39.901 40.800 -0.016 0.000 1.098 218 D HN 0.208 nan 8.370 nan 0.000 0.426 219 I N 1.026 121.553 120.570 -0.072 0.000 2.363 219 I HA 0.012 4.182 4.170 -0.000 0.000 0.292 219 I C 1.883 177.936 176.117 -0.107 0.000 1.075 219 I CA -0.220 61.032 61.300 -0.080 0.000 1.333 219 I CB 0.898 38.845 38.000 -0.089 0.000 1.415 219 I HN 0.039 nan 8.210 nan 0.000 0.502 220 E N 5.333 125.489 120.200 -0.073 0.000 2.086 220 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 220 E C 0.958 177.508 176.600 -0.083 0.000 1.012 220 E CA 1.508 57.870 56.400 -0.064 0.000 0.812 220 E CB 0.162 29.841 29.700 -0.035 0.000 0.743 220 E HN 0.726 nan 8.360 nan 0.000 0.453 221 R N 1.398 121.848 120.500 -0.083 0.000 2.797 221 R HA 0.254 4.594 4.340 -0.000 0.000 0.274 221 R C -2.751 173.501 176.300 -0.079 0.000 1.652 221 R CA -1.241 54.815 56.100 -0.073 0.000 1.175 221 R CB -0.233 30.067 30.300 0.000 0.000 1.283 221 R HN -0.015 nan 8.270 nan 0.000 0.513 222 P HA 0.129 nan 4.420 nan 0.000 0.267 222 P C -0.018 177.254 177.300 -0.048 0.000 1.200 222 P CA 0.311 63.350 63.100 -0.102 0.000 0.772 222 P CB 0.812 32.417 31.700 -0.159 0.000 0.855 223 T N 1.006 115.539 114.554 -0.036 0.000 2.689 223 T HA 0.052 4.402 4.350 -0.000 0.000 0.308 223 T C 1.186 175.891 174.700 0.008 0.000 1.021 223 T CA 0.063 62.143 62.100 -0.034 0.000 0.973 223 T CB 0.094 68.969 68.868 0.011 0.000 1.113 223 T HN 0.339 nan 8.240 nan 0.000 0.522 224 Y N 0.365 120.682 120.300 0.029 0.000 2.286 224 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 224 Y C 3.279 179.186 175.900 0.011 0.000 1.124 224 Y CA 1.015 59.130 58.100 0.025 0.000 1.178 224 Y CB -0.138 38.332 38.460 0.017 0.000 1.010 224 Y HN 0.815 nan 8.280 nan 0.000 0.536 225 T N -2.063 112.594 114.554 0.172 0.000 2.962 225 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 225 T C 1.302 176.035 174.700 0.056 0.000 1.088 225 T CA 1.631 63.786 62.100 0.090 0.000 1.127 225 T CB -0.530 68.379 68.868 0.068 0.000 0.883 225 T HN 0.361 nan 8.240 nan 0.000 0.493 226 N N 0.140 118.871 118.700 0.052 0.000 2.080 226 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 226 N C 1.584 177.110 175.510 0.027 0.000 1.036 226 N CA 1.134 54.197 53.050 0.023 0.000 0.846 226 N CB -0.182 38.306 38.487 0.001 0.000 1.015 226 N HN 0.164 nan 8.380 nan 0.000 0.423 227 L N 1.402 122.664 121.223 0.066 0.000 2.017 227 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 227 L C 1.862 178.760 176.870 0.047 0.000 1.073 227 L CA 1.462 56.349 54.840 0.078 0.000 0.745 227 L CB -1.014 41.142 42.059 0.162 0.000 0.894 227 L HN 0.213 nan 8.230 nan 0.000 0.432 228 N N -0.139 118.593 118.700 0.053 0.000 2.104 228 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 228 N C 1.970 177.458 175.510 -0.037 0.000 1.024 228 N CA 1.189 54.242 53.050 0.005 0.000 0.853 228 N CB -0.203 38.287 38.487 0.005 0.000 1.008 228 N HN 0.287 nan 8.380 nan 0.000 0.424 229 R N -0.008 120.474 120.500 -0.029 0.000 2.091 229 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 229 R C 1.916 178.164 176.300 -0.086 0.000 1.136 229 R CA 0.716 56.785 56.100 -0.053 0.000 0.959 229 R CB -0.467 29.816 30.300 -0.029 0.000 0.856 229 R HN 0.128 nan 8.270 nan 0.000 0.437 230 L N 1.213 122.390 121.223 -0.076 0.000 1.989 230 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 230 L C 2.005 178.781 176.870 -0.157 0.000 1.071 230 L CA 1.684 56.452 54.840 -0.120 0.000 0.749 230 L CB -0.699 41.317 42.059 -0.071 0.000 0.890 230 L HN 0.162 nan 8.230 nan 0.000 0.431 231 I N -0.663 119.851 120.570 -0.094 0.000 2.163 231 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 231 I C 2.575 178.616 176.117 -0.128 0.000 1.085 231 I CA 1.317 62.568 61.300 -0.081 0.000 1.347 231 I CB -1.176 36.810 38.000 -0.023 0.000 1.044 231 I HN 0.379 nan 8.210 nan 0.000 0.408 232 G N 0.099 108.812 108.800 -0.144 0.000 2.624 232 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.221 232 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.221 232 G C 1.566 176.356 174.900 -0.184 0.000 1.169 232 G CA 1.407 46.393 45.100 -0.189 0.000 0.771 232 G HN 0.330 nan 8.290 nan 0.000 0.598 233 Q N -0.125 119.545 119.800 -0.217 0.000 2.050 233 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 233 Q C 2.556 178.368 176.000 -0.313 0.000 0.980 233 Q CA 1.276 56.907 55.803 -0.287 0.000 0.840 233 Q CB -0.287 28.166 28.738 -0.475 0.000 0.898 233 Q HN 0.582 nan 8.270 nan 0.000 0.424 234 I N -1.025 119.342 120.570 -0.339 0.000 2.226 234 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 234 I C 1.972 178.057 176.117 -0.053 0.000 1.100 234 I CA 0.690 61.883 61.300 -0.179 0.000 1.374 234 I CB -0.213 37.717 38.000 -0.116 0.000 1.057 234 I HN 0.045 nan 8.210 nan 0.000 0.413 235 V N -0.280 119.585 119.914 -0.081 0.000 2.343 235 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 235 V C 2.607 178.711 176.094 0.017 0.000 1.051 235 V CA 2.151 64.392 62.300 -0.098 0.000 1.036 235 V CB -0.765 30.902 31.823 -0.260 0.000 0.654 235 V HN 0.569 nan 8.190 nan 0.000 0.451 236 S N -0.455 115.263 115.700 0.031 0.000 2.368 236 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 236 S C 2.197 176.863 174.600 0.110 0.000 1.030 236 S CA 2.128 60.410 58.200 0.136 0.000 0.999 236 S CB -0.393 62.872 63.200 0.107 0.000 0.844 236 S HN 0.532 nan 8.310 nan 0.000 0.459 237 S N 0.728 116.487 115.700 0.099 0.000 2.419 237 S HA 0.034 4.504 4.470 -0.000 0.000 0.235 237 S C 1.621 176.299 174.600 0.132 0.000 1.019 237 S CA 1.356 59.638 58.200 0.136 0.000 0.982 237 S CB -0.424 62.900 63.200 0.207 0.000 0.789 237 S HN 0.565 nan 8.310 nan 0.000 0.490 238 I N 1.097 121.744 120.570 0.129 0.000 2.235 238 I HA -0.140 4.030 4.170 -0.000 0.000 0.241 238 I C 2.693 179.008 176.117 0.329 0.000 1.085 238 I CA 1.453 62.876 61.300 0.205 0.000 1.378 238 I CB -0.690 37.348 38.000 0.063 0.000 1.076 238 I HN 0.337 nan 8.210 nan 0.000 0.415 239 T N -0.127 114.571 114.554 0.239 0.000 2.746 239 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 239 T C 2.065 176.804 174.700 0.066 0.000 1.039 239 T CA 0.864 63.069 62.100 0.174 0.000 1.142 239 T CB -0.796 68.042 68.868 -0.050 0.000 0.866 239 T HN 0.348 nan 8.240 nan 0.000 0.444 240 A N 2.671 125.526 122.820 0.058 0.000 1.913 240 A HA -0.331 3.989 4.320 -0.000 0.000 0.236 240 A C 2.597 180.301 177.584 0.201 0.000 1.760 240 A CA 3.566 55.703 52.037 0.167 0.000 0.740 240 A CB -1.775 17.342 19.000 0.195 0.000 0.847 240 A HN 0.714 nan 8.150 nan 0.000 0.508 241 S N 0.338 116.128 115.700 0.150 0.000 2.381 241 S HA -0.244 4.226 4.470 -0.000 0.000 0.230 241 S C 1.643 176.310 174.600 0.112 0.000 1.052 241 S CA 2.067 60.331 58.200 0.107 0.000 1.068 241 S CB -0.882 62.341 63.200 0.038 0.000 0.918 241 S HN 0.778 nan 8.310 nan 0.000 0.448 242 L N -0.600 120.704 121.223 0.135 0.000 2.558 242 L HA 0.327 4.667 4.340 -0.000 0.000 0.225 242 L C 2.227 179.148 176.870 0.086 0.000 1.128 242 L CA 0.470 55.403 54.840 0.154 0.000 0.868 242 L CB -0.347 41.884 42.059 0.285 0.000 1.006 242 L HN 0.029 nan 8.230 nan 0.000 0.454 243 R N -0.340 120.118 120.500 -0.070 0.000 2.128 243 R HA 0.192 4.532 4.340 -0.000 0.000 0.211 243 R C 1.768 177.899 176.300 -0.282 0.000 1.067 243 R CA 1.013 56.934 56.100 -0.298 0.000 1.010 243 R CB -0.167 29.754 30.300 -0.632 0.000 0.922 243 R HN 0.315 nan 8.270 nan 0.000 0.457 244 F N 0.734 120.715 119.950 0.051 0.000 2.582 244 F HA 0.067 4.594 4.527 -0.000 0.000 0.290 244 F C -0.131 175.692 175.800 0.038 0.000 1.115 244 F CA 0.071 58.114 58.000 0.070 0.000 1.445 244 F CB 0.200 39.236 39.000 0.060 0.000 1.126 244 F HN 0.023 nan 8.300 nan 0.000 0.574 245 D N 0.177 120.685 120.400 0.180 0.000 5.989 245 D HA 0.033 4.672 4.640 -0.000 0.000 0.236 245 D C -0.197 176.149 176.300 0.076 0.000 1.693 245 D CA 0.929 54.990 54.000 0.102 0.000 1.470 245 D CB -0.843 40.000 40.800 0.072 0.000 0.653 245 D HN 0.527 nan 8.370 nan 0.000 0.358 246 G N 1.965 110.786 108.800 0.035 0.000 4.918 246 G HA2 0.725 4.685 3.960 -0.000 0.000 0.220 246 G HA3 0.725 4.685 3.960 -0.000 0.000 0.220 246 G C 0.409 175.291 174.900 -0.031 0.000 2.090 246 G CA 1.149 46.242 45.100 -0.012 0.000 0.632 246 G HN 1.875 nan 8.290 nan 0.000 0.234 247 A N -0.040 122.770 122.820 -0.016 0.000 6.560 247 A HA 0.223 4.543 4.320 -0.000 0.000 0.337 247 A C 0.768 178.330 177.584 -0.038 0.000 1.915 247 A CA 0.394 52.417 52.037 -0.023 0.000 0.634 247 A CB -1.047 17.941 19.000 -0.021 0.000 1.742 247 A HN 2.175 nan 8.150 nan 0.000 0.412 248 L N 0.145 121.340 121.223 -0.047 0.000 3.181 248 L HA -0.263 4.077 4.340 -0.000 0.000 0.603 248 L C 0.772 177.551 176.870 -0.152 0.000 1.006 248 L CA 1.636 56.430 54.840 -0.076 0.000 1.280 248 L CB -1.442 40.595 42.059 -0.037 0.000 1.439 248 L HN 1.771 nan 8.230 nan 0.000 0.722 249 N N -0.520 118.029 118.700 -0.253 0.000 2.740 249 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 249 N C 0.593 175.989 175.510 -0.190 0.000 1.062 249 N CA 0.503 53.276 53.050 -0.462 0.000 0.704 249 N CB -1.152 36.655 38.487 -1.133 0.000 0.968 249 N HN 0.406 nan 8.380 nan 0.000 0.547 250 V N -0.016 119.852 119.914 -0.076 0.000 3.305 250 V HA -0.072 4.048 4.120 -0.000 0.000 0.269 250 V C 0.574 176.700 176.094 0.053 0.000 1.157 250 V CA 1.922 64.226 62.300 0.007 0.000 1.157 250 V CB -0.317 31.511 31.823 0.008 0.000 0.772 250 V HN 0.614 nan 8.190 nan 0.000 0.498 251 D N -2.113 118.320 120.400 0.055 0.000 2.734 251 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 251 D C 0.602 176.990 176.300 0.147 0.000 1.222 251 D CA -0.581 53.481 54.000 0.103 0.000 0.761 251 D CB 0.796 41.631 40.800 0.058 0.000 1.569 251 D HN 0.012 nan 8.370 nan 0.000 0.477 252 L N 0.617 121.960 121.223 0.201 0.000 2.064 252 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 252 L C 2.372 179.394 176.870 0.254 0.000 1.077 252 L CA 2.409 57.427 54.840 0.297 0.000 0.766 252 L CB -0.944 41.200 42.059 0.142 0.000 0.890 252 L HN 0.581 nan 8.230 nan 0.000 0.435 253 T N -1.182 113.447 114.554 0.124 0.000 2.699 253 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 253 T C 1.730 176.477 174.700 0.079 0.000 1.036 253 T CA 1.497 63.644 62.100 0.078 0.000 1.147 253 T CB -0.259 68.633 68.868 0.040 0.000 0.862 253 T HN 0.395 nan 8.240 nan 0.000 0.446 254 E N -0.103 120.125 120.200 0.047 0.000 2.130 254 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 254 E C 1.862 178.452 176.600 -0.018 0.000 0.998 254 E CA 0.912 57.300 56.400 -0.019 0.000 0.806 254 E CB -0.247 29.395 29.700 -0.097 0.000 0.738 254 E HN 0.468 nan 8.360 nan 0.000 0.459 255 F N 1.332 121.310 119.950 0.048 0.000 2.025 255 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 255 F C 2.784 178.588 175.800 0.008 0.000 1.132 255 F CA 1.670 59.705 58.000 0.058 0.000 1.191 255 F CB -0.664 38.376 39.000 0.067 0.000 0.963 255 F HN 0.046 nan 8.300 nan 0.000 0.481 256 Q N 0.194 120.107 119.800 0.189 0.000 2.014 256 Q HA -0.225 4.115 4.340 -0.000 0.000 0.207 256 Q C 2.149 178.175 176.000 0.043 0.000 0.993 256 Q CA 2.786 58.622 55.803 0.055 0.000 0.850 256 Q CB -0.672 28.071 28.738 0.009 0.000 0.916 256 Q HN 0.400 nan 8.270 nan 0.000 0.417 257 T N 1.158 115.735 114.554 0.038 0.000 2.620 257 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 257 T C 1.513 176.232 174.700 0.032 0.000 1.044 257 T CA 2.094 64.207 62.100 0.021 0.000 1.161 257 T CB -0.405 68.470 68.868 0.012 0.000 0.862 257 T HN 0.495 nan 8.240 nan 0.000 0.438 258 N N 0.003 118.729 118.700 0.043 0.000 2.336 258 N HA 0.200 4.940 4.740 -0.000 0.000 0.177 258 N C 1.760 177.327 175.510 0.094 0.000 1.018 258 N CA 0.489 53.573 53.050 0.058 0.000 0.878 258 N CB 0.044 38.553 38.487 0.037 0.000 0.997 258 N HN 0.241 nan 8.380 nan 0.000 0.433 259 L N 0.536 121.826 121.223 0.112 0.000 2.316 259 L HA 0.176 4.516 4.340 -0.000 0.000 0.207 259 L C 0.480 177.413 176.870 0.105 0.000 1.070 259 L CA 0.032 54.951 54.840 0.132 0.000 0.820 259 L CB 0.347 42.510 42.059 0.174 0.000 0.992 259 L HN 0.042 nan 8.230 nan 0.000 0.466 260 V N -2.153 117.802 119.914 0.067 0.000 2.370 260 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 260 V C -1.912 174.208 176.094 0.042 0.000 1.023 260 V CA -1.310 61.025 62.300 0.058 0.000 0.857 260 V CB 1.184 33.011 31.823 0.006 0.000 0.985 260 V HN -0.025 nan 8.190 nan 0.000 0.443 261 P HA 0.228 nan 4.420 nan 0.000 0.234 261 P C -0.541 176.529 177.300 -0.382 0.000 1.175 261 P CA 0.599 63.651 63.100 -0.080 0.000 0.801 261 P CB 0.164 31.961 31.700 0.162 0.000 0.891 262 Y N -1.384 118.926 120.300 0.016 0.000 2.421 262 Y HA 0.333 4.883 4.550 -0.000 0.000 0.339 262 Y C -1.629 174.248 175.900 -0.038 0.000 0.996 262 Y CA -2.264 55.815 58.100 -0.035 0.000 1.046 262 Y CB 1.367 39.791 38.460 -0.061 0.000 1.226 262 Y HN -0.281 nan 8.280 nan 0.000 0.445 263 P HA -0.243 nan 4.420 nan 0.000 0.220 263 P C 1.013 178.349 177.300 0.060 0.000 1.155 263 P CA 1.891 65.025 63.100 0.058 0.000 0.880 263 P CB 0.362 32.077 31.700 0.024 0.000 0.790 264 R N -0.809 119.676 120.500 -0.024 0.000 0.820 264 R HA 0.098 4.438 4.340 -0.000 0.000 0.062 264 R C 0.822 176.990 176.300 -0.220 0.000 0.487 264 R CA 0.038 56.022 56.100 -0.194 0.000 2.109 264 R CB -1.259 28.920 30.300 -0.201 0.000 0.493 264 R HN -0.108 nan 8.270 nan 0.000 0.791 265 I N 1.969 122.391 120.570 -0.247 0.000 2.733 265 I HA -0.311 3.859 4.170 -0.000 0.000 0.126 265 I C 0.760 176.865 176.117 -0.019 0.000 0.882 265 I CA 1.007 62.199 61.300 -0.180 0.000 2.786 265 I CB -0.983 36.915 38.000 -0.171 0.000 0.555 265 I HN 0.465 nan 8.210 nan 0.000 0.352 266 H N 0.626 119.401 119.070 -0.491 0.000 2.535 266 H HA 0.147 4.703 4.556 -0.000 0.000 0.273 266 H C 0.300 175.281 175.328 -0.579 0.000 0.983 266 H CA -0.111 55.493 56.048 -0.740 0.000 1.238 266 H CB 0.246 29.140 29.762 -1.448 0.000 1.412 266 H HN 0.356 nan 8.280 nan 0.000 0.562 267 F N 2.113 122.230 119.950 0.279 0.000 2.313 267 F HA 0.298 4.825 4.527 -0.000 0.000 0.369 267 F C -2.350 173.519 175.800 0.115 0.000 1.109 267 F CA -2.922 55.194 58.000 0.192 0.000 1.132 267 F CB 0.908 40.124 39.000 0.361 0.000 1.291 267 F HN -0.094 nan 8.300 nan 0.000 0.496 268 P HA 0.188 nan 4.420 nan 0.000 0.282 268 P C -0.743 176.687 177.300 0.218 0.000 1.249 268 P CA -0.558 62.649 63.100 0.179 0.000 0.806 268 P CB 1.443 33.277 31.700 0.223 0.000 0.984 269 L N 2.121 123.430 121.223 0.142 0.000 2.260 269 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 269 L C -0.143 176.788 176.870 0.101 0.000 1.057 269 L CA -0.602 54.282 54.840 0.074 0.000 0.811 269 L CB 0.467 42.514 42.059 -0.020 0.000 1.184 269 L HN 0.418 nan 8.230 nan 0.000 0.429 270 A N 3.693 126.572 122.820 0.098 0.000 2.309 270 A HA 0.665 4.985 4.320 -0.000 0.000 0.298 270 A C -0.258 177.346 177.584 0.033 0.000 1.165 270 A CA -0.247 51.828 52.037 0.062 0.000 0.821 270 A CB 0.709 19.730 19.000 0.036 0.000 1.102 270 A HN 0.707 nan 8.150 nan 0.000 0.500 271 T N 2.378 116.944 114.554 0.019 0.000 2.949 271 T HA 0.409 4.759 4.350 -0.000 0.000 0.300 271 T C -1.243 173.475 174.700 0.030 0.000 0.988 271 T CA -0.061 62.041 62.100 0.004 0.000 0.993 271 T CB 0.403 69.229 68.868 -0.071 0.000 0.984 271 T HN 0.529 nan 8.240 nan 0.000 0.442 272 Y N 2.673 122.940 120.300 -0.055 0.000 2.387 272 Y HA 0.679 5.229 4.550 -0.000 0.000 0.330 272 Y C 0.781 176.651 175.900 -0.050 0.000 1.133 272 Y CA -0.607 57.460 58.100 -0.054 0.000 1.152 272 Y CB 0.978 39.416 38.460 -0.035 0.000 1.215 272 Y HN 0.730 nan 8.280 nan 0.000 0.466 273 A N 4.739 127.066 122.820 -0.821 0.000 2.385 273 A HA 0.244 4.564 4.320 -0.000 0.000 0.197 273 A C -2.096 175.327 177.584 -0.269 0.000 1.531 273 A CA 0.107 51.841 52.037 -0.505 0.000 0.620 273 A CB -1.545 17.120 19.000 -0.559 0.000 1.090 273 A HN 0.622 nan 8.150 nan 0.000 0.497 274 P HA 0.455 nan 4.420 nan 0.000 0.297 274 P C -1.375 175.980 177.300 0.093 0.000 1.342 274 P CA -0.112 62.964 63.100 -0.040 0.000 0.801 274 P CB 1.317 32.998 31.700 -0.031 0.000 0.920 275 V N 6.127 126.113 119.914 0.120 0.000 2.293 275 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 275 V C 0.099 176.244 176.094 0.085 0.000 1.021 275 V CA -0.366 62.023 62.300 0.148 0.000 0.815 275 V CB 0.892 32.801 31.823 0.142 0.000 1.025 275 V HN 0.435 nan 8.190 nan 0.000 0.448 276 I N 4.951 125.569 120.570 0.080 0.000 2.500 276 I HA 0.431 4.601 4.170 -0.000 0.000 0.286 276 I C 0.508 176.664 176.117 0.066 0.000 1.063 276 I CA 0.015 61.356 61.300 0.068 0.000 1.062 276 I CB 2.223 40.265 38.000 0.070 0.000 1.223 276 I HN 0.634 nan 8.210 nan 0.000 0.435 277 S N 6.437 122.172 115.700 0.058 0.000 2.546 277 S HA 0.494 4.964 4.470 -0.000 0.000 0.290 277 S C 0.622 175.254 174.600 0.053 0.000 1.262 277 S CA -0.385 57.843 58.200 0.047 0.000 1.083 277 S CB 0.506 63.728 63.200 0.036 0.000 0.859 277 S HN 0.970 nan 8.310 nan 0.000 0.495 278 A N 2.790 125.636 122.820 0.044 0.000 2.565 278 A HA 0.356 4.676 4.320 -0.000 0.000 0.237 278 A C 1.341 178.948 177.584 0.038 0.000 1.053 278 A CA 0.525 52.590 52.037 0.046 0.000 0.755 278 A CB -0.329 18.695 19.000 0.039 0.000 0.980 278 A HN 1.531 nan 8.150 nan 0.000 0.506 279 E N 0.570 120.794 120.200 0.039 0.000 3.953 279 E HA -0.171 4.179 4.350 -0.000 0.000 0.326 279 E C 0.264 176.851 176.600 -0.023 0.000 0.550 279 E CA 1.282 57.685 56.400 0.004 0.000 2.064 279 E CB -1.612 28.090 29.700 0.003 0.000 1.819 279 E HN 0.737 nan 8.360 nan 0.000 0.558 280 K N 0.858 121.274 120.400 0.026 0.000 2.393 280 K HA 0.361 4.681 4.320 -0.000 0.000 0.193 280 K C 1.965 178.567 176.600 0.004 0.000 1.026 280 K CA 0.582 56.890 56.287 0.035 0.000 1.064 280 K CB 0.287 32.943 32.500 0.259 0.000 0.833 280 K HN 0.326 nan 8.250 nan 0.000 0.521 281 A N 0.825 123.683 122.820 0.064 0.000 1.903 281 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 281 A C 1.346 178.966 177.584 0.060 0.000 1.191 281 A CA 1.540 53.629 52.037 0.087 0.000 0.638 281 A CB -0.716 18.364 19.000 0.133 0.000 0.823 281 A HN 0.306 nan 8.150 nan 0.000 0.451 282 Y N 0.232 120.453 120.300 -0.132 0.000 2.519 282 Y HA 0.114 4.664 4.550 -0.000 0.000 0.311 282 Y C 1.185 177.037 175.900 -0.080 0.000 1.207 282 Y CA -0.342 57.697 58.100 -0.101 0.000 1.289 282 Y CB -0.968 37.426 38.460 -0.109 0.000 1.059 282 Y HN 0.491 nan 8.280 nan 0.000 0.507 283 H N -0.572 118.565 119.070 0.112 0.000 2.598 283 H HA 0.055 4.611 4.556 -0.000 0.000 0.371 283 H C 0.470 175.816 175.328 0.030 0.000 1.468 283 H CA -0.730 55.357 56.048 0.064 0.000 1.454 283 H CB 0.516 30.307 29.762 0.048 0.000 1.579 283 H HN -0.010 nan 8.280 nan 0.000 0.611 284 E N 1.138 121.445 120.200 0.179 0.000 2.415 284 E HA -0.004 4.346 4.350 -0.000 0.000 0.263 284 E C -0.210 176.423 176.600 0.055 0.000 0.995 284 E CA -0.105 56.342 56.400 0.078 0.000 0.915 284 E CB 0.668 30.395 29.700 0.045 0.000 0.951 284 E HN 0.585 nan 8.360 nan 0.000 0.449 285 Q N 3.272 123.089 119.800 0.028 0.000 2.332 285 Q HA 0.266 4.606 4.340 -0.000 0.000 0.263 285 Q C -0.036 175.971 176.000 0.012 0.000 0.979 285 Q CA -0.221 55.592 55.803 0.016 0.000 0.885 285 Q CB 0.054 28.791 28.738 -0.002 0.000 1.218 285 Q HN 0.419 nan 8.270 nan 0.000 0.405 286 L N 2.281 123.511 121.223 0.012 0.000 2.380 286 L HA 0.335 4.675 4.340 -0.000 0.000 0.273 286 L C 1.239 178.114 176.870 0.008 0.000 1.138 286 L CA -0.035 54.810 54.840 0.009 0.000 0.832 286 L CB 1.369 43.433 42.059 0.007 0.000 1.124 286 L HN 0.863 nan 8.230 nan 0.000 0.454 287 S N 1.607 117.311 115.700 0.007 0.000 2.579 287 S HA 0.141 4.611 4.470 -0.000 0.000 0.275 287 S C 1.317 175.930 174.600 0.021 0.000 1.345 287 S CA -0.630 57.574 58.200 0.008 0.000 1.031 287 S CB 1.026 64.227 63.200 0.002 0.000 0.892 287 S HN 0.388 nan 8.310 nan 0.000 0.529 288 V N 1.659 121.585 119.914 0.020 0.000 2.568 288 V HA -0.133 3.987 4.120 -0.000 0.000 0.253 288 V C 2.749 178.884 176.094 0.067 0.000 1.072 288 V CA 1.918 64.246 62.300 0.046 0.000 1.084 288 V CB -2.251 29.561 31.823 -0.018 0.000 0.676 288 V HN 0.989 nan 8.190 nan 0.000 0.469 289 A N -0.003 122.835 122.820 0.030 0.000 1.898 289 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 289 A C 2.272 179.881 177.584 0.041 0.000 1.183 289 A CA 1.435 53.489 52.037 0.029 0.000 0.622 289 A CB -0.391 18.611 19.000 0.002 0.000 0.824 289 A HN 0.532 nan 8.150 nan 0.000 0.444 290 E N 0.004 120.222 120.200 0.031 0.000 2.106 290 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 290 E C 1.839 178.457 176.600 0.030 0.000 0.984 290 E CA 1.428 57.843 56.400 0.026 0.000 0.806 290 E CB -0.231 29.477 29.700 0.014 0.000 0.750 290 E HN 0.821 nan 8.360 nan 0.000 0.458 291 I N -2.756 117.833 120.570 0.032 0.000 2.716 291 I HA -0.012 4.158 4.170 -0.000 0.000 0.259 291 I C 2.013 178.135 176.117 0.008 0.000 1.172 291 I CA 0.711 62.013 61.300 0.003 0.000 1.478 291 I CB -0.195 37.795 38.000 -0.016 0.000 1.104 291 I HN -0.140 nan 8.210 nan 0.000 0.439 292 T N 1.456 116.061 114.554 0.086 0.000 2.777 292 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 292 T C 1.792 176.590 174.700 0.163 0.000 1.040 292 T CA 1.753 63.930 62.100 0.128 0.000 1.141 292 T CB -0.416 68.577 68.868 0.208 0.000 0.868 292 T HN 0.341 nan 8.240 nan 0.000 0.444 293 N N 1.209 119.988 118.700 0.131 0.000 2.223 293 N HA 0.040 4.780 4.740 -0.000 0.000 0.185 293 N C 1.941 177.538 175.510 0.144 0.000 1.016 293 N CA 1.033 54.177 53.050 0.156 0.000 0.863 293 N CB -0.452 38.085 38.487 0.083 0.000 0.983 293 N HN 0.411 nan 8.380 nan 0.000 0.429 294 A N -0.080 122.780 122.820 0.066 0.000 1.978 294 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 294 A C 2.504 180.089 177.584 0.000 0.000 1.170 294 A CA 1.315 53.367 52.037 0.025 0.000 0.636 294 A CB -0.953 18.035 19.000 -0.019 0.000 0.810 294 A HN 0.476 nan 8.150 nan 0.000 0.448 295 C N -2.121 117.151 119.300 -0.046 0.000 2.432 295 C HA 0.025 4.485 4.460 -0.000 0.000 0.282 295 C C 1.333 176.106 174.990 -0.363 0.000 1.388 295 C CA 0.170 59.046 59.018 -0.237 0.000 1.777 295 C CB -1.620 25.890 27.740 -0.384 0.000 1.882 295 C HN 0.572 nan 8.230 nan 0.000 0.520 296 F N 0.926 120.907 119.950 0.052 0.000 2.916 296 F HA 0.275 4.802 4.527 -0.000 0.000 0.294 296 F C 0.514 176.348 175.800 0.057 0.000 1.189 296 F CA -0.011 58.034 58.000 0.074 0.000 1.369 296 F CB -0.159 38.878 39.000 0.063 0.000 0.961 296 F HN 0.136 nan 8.300 nan 0.000 0.508 297 E N 1.511 121.781 120.200 0.117 0.000 2.255 297 E HA 0.318 4.668 4.350 -0.000 0.000 0.256 297 E C -2.111 174.517 176.600 0.047 0.000 0.887 297 E CA -2.346 54.106 56.400 0.086 0.000 0.782 297 E CB 1.537 31.277 29.700 0.067 0.000 1.214 297 E HN -0.146 nan 8.360 nan 0.000 0.417 298 P HA -0.260 nan 4.420 nan 0.000 0.217 298 P C 0.892 178.198 177.300 0.009 0.000 1.151 298 P CA 1.590 64.701 63.100 0.018 0.000 0.849 298 P CB 0.140 31.846 31.700 0.010 0.000 0.787 299 A N -0.794 122.036 122.820 0.016 0.000 2.225 299 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 299 A C 1.953 179.550 177.584 0.020 0.000 1.164 299 A CA 1.239 53.286 52.037 0.016 0.000 0.710 299 A CB -1.004 18.007 19.000 0.018 0.000 0.780 299 A HN 0.162 nan 8.150 nan 0.000 0.473 300 N N -1.209 117.502 118.700 0.019 0.000 2.177 300 N HA 0.119 4.859 4.740 -0.000 0.000 0.218 300 N C 0.647 176.170 175.510 0.021 0.000 1.182 300 N CA 0.038 53.103 53.050 0.024 0.000 0.882 300 N CB 0.333 38.830 38.487 0.017 0.000 1.052 300 N HN 0.635 nan 8.380 nan 0.000 0.519 301 Q N -0.556 119.248 119.800 0.007 0.000 2.306 301 Q HA 0.282 4.622 4.340 -0.000 0.000 0.175 301 Q C 0.997 176.997 176.000 0.000 0.000 1.107 301 Q CA 0.431 56.230 55.803 -0.007 0.000 1.170 301 Q CB 0.721 29.442 28.738 -0.028 0.000 1.376 301 Q HN 0.035 nan 8.270 nan 0.000 0.618 302 M N -0.691 118.896 119.600 -0.021 0.000 2.096 302 M HA 0.192 4.672 4.480 -0.000 0.000 0.422 302 M C -1.460 174.801 176.300 -0.064 0.000 0.886 302 M CA 0.302 55.592 55.300 -0.016 0.000 1.103 302 M CB 1.654 34.260 32.600 0.010 0.000 2.239 302 M HN 0.215 nan 8.290 nan 0.000 0.758 303 V N 1.464 121.307 119.914 -0.119 0.000 2.525 303 V HA 0.331 4.451 4.120 -0.000 0.000 0.299 303 V C -0.213 175.759 176.094 -0.203 0.000 1.034 303 V CA -0.962 61.198 62.300 -0.234 0.000 0.863 303 V CB 2.046 33.665 31.823 -0.339 0.000 0.999 303 V HN 0.127 nan 8.190 nan 0.000 0.423 304 K N 3.837 124.124 120.400 -0.189 0.000 2.382 304 K HA 0.430 4.750 4.320 -0.000 0.000 0.286 304 K C 0.042 176.545 176.600 -0.161 0.000 1.062 304 K CA 0.072 56.282 56.287 -0.128 0.000 1.000 304 K CB 0.093 32.546 32.500 -0.079 0.000 0.954 304 K HN 1.000 nan 8.250 nan 0.000 0.470 305 C N -0.049 119.172 119.300 -0.132 0.000 3.127 305 C HA 0.604 5.064 4.460 -0.000 0.000 0.370 305 C C -1.544 173.396 174.990 -0.083 0.000 3.214 305 C CA -0.989 57.956 59.018 -0.122 0.000 1.228 305 C CB 1.249 28.887 27.740 -0.169 0.000 3.625 305 C HN 0.734 nan 8.230 nan 0.000 0.433 306 D N 0.166 120.531 120.400 -0.058 0.000 2.354 306 D HA 0.510 5.149 4.640 -0.000 0.000 0.230 306 D C -2.620 173.694 176.300 0.023 0.000 1.361 306 D CA -0.761 53.215 54.000 -0.040 0.000 0.992 306 D CB 1.639 42.364 40.800 -0.124 0.000 1.409 306 D HN 0.318 nan 8.370 nan 0.000 0.573 307 P HA 0.215 nan 4.420 nan 0.000 0.262 307 P C 0.389 177.764 177.300 0.125 0.000 1.304 307 P CA 0.058 63.155 63.100 -0.005 0.000 0.859 307 P CB 0.231 31.880 31.700 -0.087 0.000 1.310 308 R N -0.371 120.218 120.500 0.149 0.000 4.394 308 R HA 0.282 4.622 4.340 -0.000 0.000 0.257 308 R C 0.441 176.854 176.300 0.188 0.000 1.727 308 R CA 0.029 56.227 56.100 0.163 0.000 1.497 308 R CB -1.981 28.393 30.300 0.124 0.000 1.406 308 R HN 0.426 nan 8.270 nan 0.000 0.745 309 H N -2.295 116.789 119.070 0.023 0.000 1.813 309 H HA 0.127 4.683 4.556 -0.000 0.000 0.130 309 H C 1.050 176.369 175.328 -0.016 0.000 1.170 309 H CA 0.307 56.354 56.048 -0.001 0.000 1.074 309 H CB 0.770 30.520 29.762 -0.019 0.000 0.605 309 H HN 0.570 nan 8.280 nan 0.000 0.260 310 G N 1.318 110.114 108.800 -0.007 0.000 2.509 310 G HA2 0.417 4.377 3.960 -0.000 0.000 0.269 310 G HA3 0.417 4.377 3.960 -0.000 0.000 0.269 310 G C -0.746 174.111 174.900 -0.071 0.000 1.416 310 G CA -0.445 44.602 45.100 -0.089 0.000 1.052 310 G HN 0.179 nan 8.290 nan 0.000 0.542 311 K N -0.932 119.400 120.400 -0.114 0.000 2.340 311 K HA 0.352 4.672 4.320 -0.000 0.000 0.244 311 K C -1.715 174.730 176.600 -0.258 0.000 0.973 311 K CA -0.691 55.533 56.287 -0.105 0.000 0.828 311 K CB 2.187 34.638 32.500 -0.082 0.000 1.226 311 K HN 0.414 nan 8.250 nan 0.000 0.437 312 Y N 1.935 121.987 120.300 -0.413 0.000 2.313 312 Y HA 0.150 4.699 4.550 -0.000 0.000 0.332 312 Y C 1.373 176.858 175.900 -0.691 0.000 1.071 312 Y CA -0.333 57.368 58.100 -0.666 0.000 1.169 312 Y CB 1.107 38.815 38.460 -1.253 0.000 1.192 312 Y HN 0.544 nan 8.280 nan 0.000 0.487 313 M N 1.174 120.626 119.600 -0.248 0.000 2.306 313 M HA 0.766 5.246 4.480 -0.000 0.000 0.292 313 M C -0.505 175.858 176.300 0.104 0.000 1.018 313 M CA -0.062 55.174 55.300 -0.107 0.000 1.007 313 M CB 0.797 33.347 32.600 -0.084 0.000 1.510 313 M HN 0.485 nan 8.290 nan 0.000 0.537 314 A N 0.126 123.003 122.820 0.095 0.000 2.582 314 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 314 A C -1.622 176.071 177.584 0.182 0.000 1.059 314 A CA -0.647 51.512 52.037 0.204 0.000 0.705 314 A CB 1.187 20.288 19.000 0.168 0.000 1.279 314 A HN 0.400 nan 8.150 nan 0.000 0.404 315 C N -0.042 119.375 119.300 0.196 0.000 3.080 315 C HA 0.885 5.345 4.460 -0.000 0.000 0.307 315 C C -0.555 174.534 174.990 0.164 0.000 1.311 315 C CA -0.096 59.007 59.018 0.141 0.000 1.533 315 C CB 1.649 29.326 27.740 -0.104 0.000 1.970 315 C HN 1.399 nan 8.230 nan 0.000 0.467 316 C N 3.893 123.324 119.300 0.219 0.000 3.055 316 C HA 0.322 4.782 4.460 -0.000 0.000 0.368 316 C C -1.007 174.092 174.990 0.181 0.000 0.905 316 C CA -0.545 58.592 59.018 0.199 0.000 1.211 316 C CB -1.111 26.725 27.740 0.159 0.000 1.559 316 C HN 0.804 nan 8.230 nan 0.000 0.598 317 L N 4.079 125.442 121.223 0.232 0.000 2.361 317 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 317 L C -0.188 176.725 176.870 0.072 0.000 1.113 317 L CA 0.143 55.049 54.840 0.110 0.000 0.849 317 L CB 0.687 42.867 42.059 0.201 0.000 1.155 317 L HN 0.465 nan 8.230 nan 0.000 0.452 318 L N 5.160 126.351 121.223 -0.053 0.000 2.297 318 L HA 0.351 4.691 4.340 -0.000 0.000 0.277 318 L C -0.541 176.273 176.870 -0.094 0.000 1.040 318 L CA -0.105 54.730 54.840 -0.009 0.000 0.867 318 L CB 0.204 42.271 42.059 0.014 0.000 1.244 318 L HN 0.328 nan 8.230 nan 0.000 0.433 319 Y N 2.520 122.812 120.300 -0.013 0.000 2.301 319 Y HA 0.538 5.088 4.550 -0.000 0.000 0.325 319 Y C 0.554 176.429 175.900 -0.042 0.000 1.203 319 Y CA -0.352 57.730 58.100 -0.030 0.000 1.255 319 Y CB 0.887 39.333 38.460 -0.024 0.000 1.232 319 Y HN 0.375 nan 8.280 nan 0.000 0.501 320 R N 0.871 121.431 120.500 0.100 0.000 2.686 320 R HA 0.615 4.955 4.340 -0.000 0.000 0.283 320 R C -0.265 176.059 176.300 0.041 0.000 0.978 320 R CA -0.326 55.794 56.100 0.032 0.000 0.897 320 R CB 2.120 32.429 30.300 0.014 0.000 1.192 320 R HN 0.942 nan 8.270 nan 0.000 0.457 321 G N 1.867 110.676 108.800 0.015 0.000 2.610 321 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.304 321 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.304 321 G C -1.166 173.782 174.900 0.080 0.000 1.309 321 G CA -0.353 44.763 45.100 0.027 0.000 0.906 321 G HN 0.689 nan 8.290 nan 0.000 0.521 322 D N -0.437 119.997 120.400 0.057 0.000 2.358 322 D HA 0.473 5.113 4.640 -0.000 0.000 0.258 322 D C 0.140 176.469 176.300 0.047 0.000 1.223 322 D CA 0.456 54.489 54.000 0.055 0.000 0.886 322 D CB 0.962 41.758 40.800 -0.005 0.000 1.120 322 D HN 0.913 nan 8.370 nan 0.000 0.482 323 V N 3.867 123.824 119.914 0.073 0.000 3.023 323 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 323 V C -0.676 175.426 176.094 0.013 0.000 1.324 323 V CA -0.933 61.371 62.300 0.008 0.000 0.979 323 V CB 2.242 34.045 31.823 -0.033 0.000 1.093 323 V HN 0.457 nan 8.190 nan 0.000 0.434 324 V N 5.348 125.233 119.914 -0.049 0.000 2.555 324 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 324 V C -1.724 174.320 176.094 -0.083 0.000 1.038 324 V CA -1.648 60.629 62.300 -0.038 0.000 0.887 324 V CB 1.962 33.757 31.823 -0.046 0.000 0.991 324 V HN 0.739 nan 8.190 nan 0.000 0.434 325 P HA -0.185 nan 4.420 nan 0.000 0.216 325 P C 1.675 178.923 177.300 -0.086 0.000 1.150 325 P CA 1.098 64.148 63.100 -0.084 0.000 0.843 325 P CB 0.186 31.863 31.700 -0.038 0.000 0.787 326 K N -0.145 120.217 120.400 -0.064 0.000 2.173 326 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 326 K C 1.189 177.745 176.600 -0.074 0.000 1.046 326 K CA 1.961 58.213 56.287 -0.059 0.000 0.929 326 K CB -0.456 32.016 32.500 -0.047 0.000 0.720 326 K HN 0.122 nan 8.250 nan 0.000 0.453 327 D N -0.005 120.339 120.400 -0.094 0.000 2.144 327 D HA -0.095 4.545 4.640 -0.000 0.000 0.207 327 D C 2.101 178.318 176.300 -0.139 0.000 0.970 327 D CA 0.875 54.812 54.000 -0.105 0.000 0.853 327 D CB -0.402 40.333 40.800 -0.108 0.000 1.007 327 D HN 0.010 nan 8.370 nan 0.000 0.469 328 V N 1.987 121.769 119.914 -0.220 0.000 2.324 328 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 328 V C 2.164 178.170 176.094 -0.147 0.000 1.060 328 V CA 1.557 63.692 62.300 -0.275 0.000 1.042 328 V CB -0.623 30.929 31.823 -0.453 0.000 0.650 328 V HN 0.231 nan 8.190 nan 0.000 0.450 329 N N 0.212 118.841 118.700 -0.118 0.000 2.025 329 N HA -0.197 4.543 4.740 -0.000 0.000 0.194 329 N C 1.935 177.390 175.510 -0.091 0.000 1.044 329 N CA 1.559 54.555 53.050 -0.090 0.000 0.851 329 N CB -0.242 38.206 38.487 -0.066 0.000 1.036 329 N HN 0.483 nan 8.380 nan 0.000 0.422 330 A N 0.954 123.726 122.820 -0.080 0.000 2.019 330 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 330 A C 2.239 179.781 177.584 -0.071 0.000 1.164 330 A CA 1.682 53.678 52.037 -0.069 0.000 0.644 330 A CB -0.501 18.465 19.000 -0.057 0.000 0.805 330 A HN 0.427 nan 8.150 nan 0.000 0.449 331 A N -0.023 122.752 122.820 -0.076 0.000 1.854 331 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 331 A C 2.037 179.565 177.584 -0.092 0.000 1.192 331 A CA 1.285 53.285 52.037 -0.061 0.000 0.611 331 A CB -0.580 18.401 19.000 -0.032 0.000 0.832 331 A HN 0.432 nan 8.150 nan 0.000 0.442 332 I N 0.154 120.643 120.570 -0.135 0.000 2.315 332 I HA -0.356 3.814 4.170 -0.000 0.000 0.251 332 I C 2.907 178.890 176.117 -0.224 0.000 1.125 332 I CA 0.936 62.084 61.300 -0.252 0.000 1.392 332 I CB -0.228 37.559 38.000 -0.355 0.000 1.065 332 I HN 0.394 nan 8.210 nan 0.000 0.424 333 A N 0.730 123.463 122.820 -0.146 0.000 1.873 333 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 333 A C 2.383 179.903 177.584 -0.107 0.000 1.193 333 A CA 2.870 54.841 52.037 -0.110 0.000 0.629 333 A CB -1.332 17.621 19.000 -0.078 0.000 0.826 333 A HN 0.517 nan 8.150 nan 0.000 0.447 334 T N -2.359 112.137 114.554 -0.096 0.000 3.055 334 T HA 0.175 4.525 4.350 -0.000 0.000 0.265 334 T C 1.865 176.502 174.700 -0.105 0.000 1.111 334 T CA 1.191 63.242 62.100 -0.082 0.000 1.118 334 T CB -0.846 67.987 68.868 -0.057 0.000 0.909 334 T HN 0.710 nan 8.240 nan 0.000 0.501 335 I N 1.984 122.462 120.570 -0.154 0.000 2.252 335 I HA 0.179 4.348 4.170 -0.000 0.000 0.245 335 I C 3.063 179.026 176.117 -0.256 0.000 1.102 335 I CA 2.309 63.466 61.300 -0.239 0.000 1.385 335 I CB -2.051 35.728 38.000 -0.368 0.000 1.064 335 I HN 0.629 nan 8.210 nan 0.000 0.414 336 K N 0.189 120.460 120.400 -0.214 0.000 2.002 336 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 336 K C 2.228 178.771 176.600 -0.096 0.000 1.048 336 K CA 2.269 58.472 56.287 -0.140 0.000 0.930 336 K CB -1.979 30.467 32.500 -0.091 0.000 0.714 336 K HN 0.717 nan 8.250 nan 0.000 0.438 337 T N 0.409 114.914 114.554 -0.081 0.000 2.607 337 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 337 T C 1.978 176.649 174.700 -0.048 0.000 1.049 337 T CA 2.243 64.310 62.100 -0.054 0.000 1.162 337 T CB -0.401 68.439 68.868 -0.047 0.000 0.863 337 T HN 0.672 nan 8.240 nan 0.000 0.424 338 K N 1.551 121.917 120.400 -0.055 0.000 3.000 338 K HA 0.668 4.988 4.320 -0.000 0.000 0.239 338 K C 0.234 176.805 176.600 -0.048 0.000 1.269 338 K CA -0.402 55.861 56.287 -0.041 0.000 1.220 338 K CB -0.108 32.373 32.500 -0.030 0.000 1.645 338 K HN 0.370 nan 8.250 nan 0.000 0.423 339 R N -1.447 119.019 120.500 -0.058 0.000 3.263 339 R HA 0.424 4.764 4.340 -0.000 0.000 0.262 339 R C -1.214 175.060 176.300 -0.043 0.000 0.996 339 R CA -0.359 55.706 56.100 -0.059 0.000 0.858 339 R CB 0.887 31.109 30.300 -0.129 0.000 1.538 339 R HN 0.140 nan 8.270 nan 0.000 0.419 340 T N 2.298 116.832 114.554 -0.033 0.000 2.853 340 T HA 0.308 4.658 4.350 -0.000 0.000 0.317 340 T C 1.408 176.100 174.700 -0.013 0.000 1.059 340 T CA -0.553 61.555 62.100 0.013 0.000 0.954 340 T CB 0.245 69.156 68.868 0.072 0.000 0.994 340 T HN 0.388 nan 8.240 nan 0.000 0.479 341 I N 2.429 123.002 120.570 0.004 0.000 2.036 341 I HA -0.052 4.118 4.170 -0.000 0.000 0.231 341 I C 1.467 177.640 176.117 0.094 0.000 1.044 341 I CA 1.369 62.698 61.300 0.048 0.000 1.315 341 I CB -1.774 36.272 38.000 0.077 0.000 1.051 341 I HN 0.679 nan 8.210 nan 0.000 0.391 342 Q N 0.467 120.349 119.800 0.137 0.000 2.459 342 Q HA -0.203 4.137 4.340 -0.000 0.000 0.314 342 Q C -0.578 175.509 176.000 0.145 0.000 1.432 342 Q CA 1.033 56.924 55.803 0.147 0.000 0.823 342 Q CB -3.017 25.828 28.738 0.179 0.000 1.124 342 Q HN 0.548 nan 8.270 nan 0.000 0.392 343 F N -0.996 118.967 119.950 0.021 0.000 2.458 343 F HA 0.658 5.185 4.527 -0.000 0.000 0.330 343 F C 1.135 176.874 175.800 -0.102 0.000 1.082 343 F CA -0.535 57.452 58.000 -0.022 0.000 0.995 343 F CB 2.193 41.147 39.000 -0.077 0.000 1.170 343 F HN 0.415 nan 8.300 nan 0.000 0.478 344 V N 5.066 124.943 119.914 -0.061 0.000 2.521 344 V HA 0.030 4.150 4.120 -0.000 0.000 0.286 344 V C 0.989 176.880 176.094 -0.337 0.000 1.034 344 V CA 0.069 62.204 62.300 -0.275 0.000 1.045 344 V CB 0.474 31.967 31.823 -0.551 0.000 0.974 344 V HN 0.937 nan 8.190 nan 0.000 0.480 345 D N 4.850 125.145 120.400 -0.176 0.000 4.980 345 D HA -0.264 4.376 4.640 -0.000 0.000 0.418 345 D C 0.724 177.033 176.300 0.015 0.000 1.658 345 D CA 3.131 57.093 54.000 -0.063 0.000 1.165 345 D CB -0.251 40.579 40.800 0.049 0.000 0.342 345 D HN 0.925 nan 8.370 nan 0.000 0.991 346 W N 0.516 121.883 121.300 0.112 0.000 2.159 346 W HA 0.536 5.196 4.660 -0.000 0.000 0.375 346 W C -0.652 175.927 176.519 0.100 0.000 0.794 346 W CA -0.882 56.520 57.345 0.095 0.000 2.716 346 W CB -0.811 28.707 29.460 0.097 0.000 1.583 346 W HN -0.098 nan 8.180 nan 0.000 0.702 347 C N 1.642 121.006 119.300 0.108 0.000 2.973 347 C HA 0.646 5.106 4.460 -0.000 0.000 0.329 347 C C -0.804 174.191 174.990 0.009 0.000 1.327 347 C CA -0.843 58.244 59.018 0.115 0.000 1.632 347 C CB 1.657 29.452 27.740 0.092 0.000 2.098 347 C HN 0.208 nan 8.230 nan 0.000 0.469 348 P HA 0.220 nan 4.420 nan 0.000 0.306 348 P C -0.717 176.311 177.300 -0.454 0.000 1.301 348 P CA 0.269 63.272 63.100 -0.162 0.000 0.744 348 P CB -0.044 31.584 31.700 -0.119 0.000 1.400 349 T N -2.659 111.557 114.554 -0.564 0.000 3.332 349 T HA 0.454 4.804 4.350 -0.000 0.000 0.385 349 T C 1.183 175.399 174.700 -0.806 0.000 1.695 349 T CA -0.332 61.078 62.100 -1.150 0.000 1.397 349 T CB 0.195 68.667 68.868 -0.660 0.000 1.100 349 T HN 0.489 nan 8.240 nan 0.000 0.669 350 G N 2.229 110.567 108.800 -0.770 0.000 2.982 350 G HA2 0.014 3.974 3.960 -0.000 0.000 0.193 350 G HA3 0.014 3.974 3.960 -0.000 0.000 0.193 350 G C 0.261 175.126 174.900 -0.059 0.000 1.431 350 G CA 0.027 44.970 45.100 -0.262 0.000 0.787 350 G HN 0.816 nan 8.290 nan 0.000 0.720 351 F N -0.315 119.712 119.950 0.129 0.000 2.347 351 F HA -0.120 4.407 4.527 -0.000 0.000 0.381 351 F C 0.428 176.286 175.800 0.097 0.000 1.130 351 F CA 0.056 58.138 58.000 0.136 0.000 1.275 351 F CB -1.056 38.013 39.000 0.115 0.000 1.857 351 F HN 0.062 nan 8.300 nan 0.000 0.781 352 K N 2.327 122.863 120.400 0.227 0.000 2.297 352 K HA 0.574 4.894 4.320 -0.000 0.000 0.286 352 K C -0.020 176.689 176.600 0.182 0.000 1.053 352 K CA -0.530 55.851 56.287 0.157 0.000 0.940 352 K CB 1.875 34.436 32.500 0.101 0.000 1.019 352 K HN 0.181 nan 8.250 nan 0.000 0.475 353 V N 1.714 121.721 119.914 0.156 0.000 2.483 353 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 353 V C 0.574 176.736 176.094 0.114 0.000 1.035 353 V CA -0.820 61.584 62.300 0.174 0.000 0.896 353 V CB 1.779 33.695 31.823 0.154 0.000 0.986 353 V HN 0.889 nan 8.190 nan 0.000 0.447 354 G N 4.182 113.061 108.800 0.132 0.000 2.513 354 G HA2 0.769 4.729 3.960 -0.000 0.000 0.317 354 G HA3 0.769 4.729 3.960 -0.000 0.000 0.317 354 G C -1.271 173.675 174.900 0.077 0.000 1.277 354 G CA -0.493 44.644 45.100 0.063 0.000 0.955 354 G HN 0.577 nan 8.290 nan 0.000 0.484 355 I N 1.239 121.790 120.570 -0.031 0.000 2.436 355 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 355 I C -0.503 175.447 176.117 -0.279 0.000 1.010 355 I CA -0.666 60.580 61.300 -0.089 0.000 1.098 355 I CB 2.503 40.439 38.000 -0.107 0.000 1.266 355 I HN 0.394 nan 8.210 nan 0.000 0.434 356 N N 3.881 122.453 118.700 -0.214 0.000 2.524 356 N HA 0.332 5.072 4.740 -0.000 0.000 0.261 356 N C 0.240 175.619 175.510 -0.220 0.000 0.998 356 N CA -0.482 52.392 53.050 -0.294 0.000 0.915 356 N CB 0.811 39.194 38.487 -0.173 0.000 1.187 356 N HN 0.475 nan 8.380 nan 0.000 0.507 357 Y N 0.664 120.904 120.300 -0.101 0.000 2.333 357 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 357 Y C 1.278 177.089 175.900 -0.148 0.000 1.144 357 Y CA 0.056 58.096 58.100 -0.100 0.000 1.228 357 Y CB 0.085 38.498 38.460 -0.078 0.000 0.985 357 Y HN 0.540 nan 8.280 nan 0.000 0.542 358 Q N 2.707 122.421 119.800 -0.143 0.000 2.263 358 Q HA 0.167 4.507 4.340 -0.000 0.000 0.270 358 Q C -2.758 173.117 176.000 -0.209 0.000 1.104 358 Q CA -1.992 53.645 55.803 -0.276 0.000 0.909 358 Q CB 0.758 29.060 28.738 -0.727 0.000 1.214 358 Q HN 0.005 nan 8.270 nan 0.000 0.400 359 P HA 0.139 nan 4.420 nan 0.000 0.272 359 P C -2.558 174.710 177.300 -0.054 0.000 1.230 359 P CA -1.162 61.903 63.100 -0.057 0.000 0.788 359 P CB 0.031 31.709 31.700 -0.037 0.000 0.949 360 P HA 0.057 nan 4.420 nan 0.000 0.271 360 P C -0.516 176.791 177.300 0.012 0.000 1.216 360 P CA 0.225 63.336 63.100 0.019 0.000 0.771 360 P CB 0.193 31.930 31.700 0.062 0.000 0.864 361 T N -0.284 114.277 114.554 0.012 0.000 2.944 361 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 361 T C 0.235 174.942 174.700 0.011 0.000 1.010 361 T CA -0.781 61.322 62.100 0.005 0.000 1.025 361 T CB 1.353 70.217 68.868 -0.007 0.000 1.079 361 T HN 0.395 nan 8.240 nan 0.000 0.516 362 V N -1.673 118.246 119.914 0.009 0.000 2.841 362 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 362 V C -0.210 175.891 176.094 0.012 0.000 1.090 362 V CA -1.395 60.911 62.300 0.009 0.000 0.930 362 V CB 1.375 33.208 31.823 0.017 0.000 1.014 362 V HN 0.856 nan 8.190 nan 0.000 0.425 363 V N 5.065 124.985 119.914 0.011 0.000 2.509 363 V HA 0.121 4.241 4.120 -0.000 0.000 0.297 363 V C -0.492 175.617 176.094 0.025 0.000 1.014 363 V CA -0.091 62.224 62.300 0.025 0.000 1.127 363 V CB 0.499 32.338 31.823 0.027 0.000 0.925 363 V HN 0.957 nan 8.190 nan 0.000 0.480 364 P HA -0.042 nan 4.420 nan 0.000 0.223 364 P C 1.255 178.569 177.300 0.023 0.000 1.151 364 P CA 1.346 64.460 63.100 0.025 0.000 0.787 364 P CB 0.335 32.050 31.700 0.024 0.000 0.788 365 G N -0.438 108.376 108.800 0.024 0.000 3.042 365 G HA2 0.225 4.185 3.960 -0.000 0.000 0.212 365 G HA3 0.225 4.185 3.960 -0.000 0.000 0.212 365 G C 0.910 175.820 174.900 0.018 0.000 1.166 365 G CA 0.259 45.370 45.100 0.019 0.000 0.767 365 G HN 0.419 nan 8.290 nan 0.000 0.546 366 G N 0.125 108.936 108.800 0.019 0.000 2.486 366 G HA2 0.269 4.229 3.960 -0.000 0.000 0.272 366 G HA3 0.269 4.229 3.960 -0.000 0.000 0.272 366 G C 0.429 175.337 174.900 0.012 0.000 1.426 366 G CA 0.066 45.175 45.100 0.014 0.000 1.058 366 G HN 0.139 nan 8.290 nan 0.000 0.531 367 D N -1.100 119.304 120.400 0.008 0.000 2.380 367 D HA 0.056 4.696 4.640 -0.000 0.000 0.212 367 D C 0.525 176.835 176.300 0.015 0.000 1.021 367 D CA 0.367 54.371 54.000 0.008 0.000 0.884 367 D CB 0.374 41.173 40.800 -0.001 0.000 1.001 367 D HN 0.113 nan 8.370 nan 0.000 0.506 368 L N 0.308 121.541 121.223 0.018 0.000 2.344 368 L HA 0.649 4.989 4.340 -0.000 0.000 0.272 368 L C 0.200 177.092 176.870 0.036 0.000 1.035 368 L CA -1.222 53.636 54.840 0.031 0.000 0.807 368 L CB 1.025 43.105 42.059 0.035 0.000 1.237 368 L HN -0.245 nan 8.230 nan 0.000 0.442 369 A N 0.783 123.631 122.820 0.045 0.000 2.252 369 A HA 0.675 4.995 4.320 -0.000 0.000 0.305 369 A C -0.300 177.305 177.584 0.035 0.000 1.097 369 A CA -0.742 51.321 52.037 0.043 0.000 0.849 369 A CB 0.269 19.300 19.000 0.051 0.000 1.142 369 A HN 0.798 nan 8.150 nan 0.000 0.499 370 K N 0.152 120.563 120.400 0.018 0.000 2.379 370 K HA 0.445 4.765 4.320 -0.000 0.000 0.284 370 K C -0.589 176.011 176.600 -0.000 0.000 1.044 370 K CA -0.249 56.041 56.287 0.004 0.000 0.974 370 K CB 0.322 32.811 32.500 -0.018 0.000 0.962 370 K HN 0.299 nan 8.250 nan 0.000 0.474 371 V N 1.500 121.422 119.914 0.014 0.000 2.769 371 V HA 0.168 4.288 4.120 -0.000 0.000 0.312 371 V C 0.844 176.937 176.094 -0.001 0.000 1.058 371 V CA -1.077 61.229 62.300 0.011 0.000 0.952 371 V CB 1.676 33.516 31.823 0.029 0.000 1.019 371 V HN 0.720 nan 8.190 nan 0.000 0.445 372 Q N 1.416 121.213 119.800 -0.006 0.000 2.187 372 Q HA 0.068 4.408 4.340 -0.000 0.000 0.199 372 Q C 0.343 176.344 176.000 0.002 0.000 0.957 372 Q CA 1.075 56.872 55.803 -0.010 0.000 0.857 372 Q CB 0.180 28.910 28.738 -0.013 0.000 0.929 372 Q HN 0.880 nan 8.270 nan 0.000 0.453 373 R N -1.729 118.776 120.500 0.008 0.000 2.633 373 R HA 0.762 5.102 4.340 -0.000 0.000 0.256 373 R C -1.472 174.825 176.300 -0.005 0.000 1.131 373 R CA -0.378 55.735 56.100 0.023 0.000 0.994 373 R CB 0.904 31.229 30.300 0.042 0.000 1.261 373 R HN -0.043 nan 8.270 nan 0.000 0.446 374 A N 2.098 124.901 122.820 -0.029 0.000 2.485 374 A HA 0.896 5.216 4.320 -0.000 0.000 0.292 374 A C -0.829 176.625 177.584 -0.218 0.000 1.147 374 A CA -0.784 51.152 52.037 -0.169 0.000 0.750 374 A CB 2.007 20.878 19.000 -0.214 0.000 1.331 374 A HN 0.438 nan 8.150 nan 0.000 0.419 375 V N -1.734 117.931 119.914 -0.415 0.000 3.141 375 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 375 V C 0.265 176.112 176.094 -0.412 0.000 1.157 375 V CA -0.409 61.586 62.300 -0.509 0.000 1.041 375 V CB 1.484 32.903 31.823 -0.672 0.000 1.071 375 V HN 1.180 nan 8.190 nan 0.000 0.441 376 C N 0.900 120.015 119.300 -0.309 0.000 4.111 376 C HA 0.412 4.872 4.460 -0.000 0.000 0.443 376 C C 0.904 175.841 174.990 -0.088 0.000 1.586 376 C CA 0.209 59.150 59.018 -0.129 0.000 2.085 376 C CB -0.688 27.046 27.740 -0.010 0.000 3.126 376 C HN 1.065 nan 8.230 nan 0.000 0.684 377 M N 1.603 121.130 119.600 -0.121 0.000 3.854 377 M HA -0.187 4.293 4.480 -0.000 0.000 0.158 377 M C -1.602 174.703 176.300 0.008 0.000 1.505 377 M CA 0.942 56.202 55.300 -0.066 0.000 1.039 377 M CB -0.516 31.960 32.600 -0.205 0.000 1.333 377 M HN 0.322 nan 8.290 nan 0.000 0.360 378 L N 5.638 126.914 121.223 0.089 0.000 2.272 378 L HA 0.659 4.999 4.340 -0.000 0.000 0.289 378 L C 0.035 177.011 176.870 0.177 0.000 1.032 378 L CA -0.517 54.420 54.840 0.162 0.000 0.810 378 L CB 1.446 43.655 42.059 0.251 0.000 1.205 378 L HN 0.857 nan 8.230 nan 0.000 0.422 379 S N 1.291 117.088 115.700 0.161 0.000 2.557 379 S HA 0.287 4.757 4.470 -0.000 0.000 0.291 379 S C -0.610 174.047 174.600 0.095 0.000 1.116 379 S CA -0.946 57.347 58.200 0.154 0.000 0.992 379 S CB 1.755 65.096 63.200 0.235 0.000 1.028 379 S HN 0.619 nan 8.310 nan 0.000 0.484 380 N N 1.941 120.698 118.700 0.095 0.000 2.807 380 N HA 0.226 4.966 4.740 -0.000 0.000 0.259 380 N C -0.513 174.992 175.510 -0.008 0.000 1.149 380 N CA 0.039 53.146 53.050 0.094 0.000 1.042 380 N CB 0.349 38.925 38.487 0.148 0.000 1.367 380 N HN 0.666 nan 8.380 nan 0.000 0.516 381 T N 0.145 114.622 114.554 -0.128 0.000 2.902 381 T HA 0.121 4.471 4.350 -0.000 0.000 0.283 381 T C 1.629 176.242 174.700 -0.144 0.000 1.009 381 T CA -0.611 61.302 62.100 -0.312 0.000 1.051 381 T CB 1.203 69.660 68.868 -0.684 0.000 0.999 381 T HN 0.488 nan 8.240 nan 0.000 0.474 382 T N 1.358 115.841 114.554 -0.119 0.000 3.163 382 T HA 0.149 4.499 4.350 -0.000 0.000 0.260 382 T C 1.942 176.516 174.700 -0.209 0.000 1.156 382 T CA 0.659 62.726 62.100 -0.054 0.000 1.072 382 T CB -0.315 68.576 68.868 0.040 0.000 0.937 382 T HN 0.604 nan 8.240 nan 0.000 0.528 383 A N 1.169 123.854 122.820 -0.224 0.000 2.014 383 A HA 0.272 4.592 4.320 -0.000 0.000 0.218 383 A C 2.190 179.621 177.584 -0.254 0.000 1.163 383 A CA 0.519 52.442 52.037 -0.190 0.000 0.652 383 A CB -0.740 18.170 19.000 -0.149 0.000 0.808 383 A HN 0.588 nan 8.150 nan 0.000 0.449 384 I N -0.193 120.177 120.570 -0.333 0.000 2.423 384 I HA -0.314 3.856 4.170 -0.000 0.000 0.254 384 I C 2.681 178.487 176.117 -0.519 0.000 1.151 384 I CA 0.944 61.995 61.300 -0.415 0.000 1.421 384 I CB -0.078 37.714 38.000 -0.346 0.000 1.079 384 I HN 0.391 nan 8.210 nan 0.000 0.431 385 A N 0.047 122.555 122.820 -0.520 0.000 1.997 385 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 385 A C 2.074 179.580 177.584 -0.130 0.000 1.172 385 A CA 2.113 53.978 52.037 -0.287 0.000 0.645 385 A CB -0.644 18.212 19.000 -0.242 0.000 0.813 385 A HN 0.543 nan 8.150 nan 0.000 0.454 386 E N -0.567 119.531 120.200 -0.171 0.000 2.085 386 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 386 E C 2.223 178.741 176.600 -0.137 0.000 0.994 386 E CA 1.177 57.515 56.400 -0.103 0.000 0.801 386 E CB -0.274 29.373 29.700 -0.087 0.000 0.743 386 E HN 0.659 nan 8.360 nan 0.000 0.453 387 A N -0.250 122.366 122.820 -0.340 0.000 2.067 387 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 387 A C 1.602 179.060 177.584 -0.210 0.000 1.158 387 A CA 0.834 52.599 52.037 -0.453 0.000 0.661 387 A CB -0.813 17.581 19.000 -1.010 0.000 0.801 387 A HN 0.426 nan 8.150 nan 0.000 0.452 388 W N -0.753 120.506 121.300 -0.069 0.000 2.518 388 W HA 0.113 4.773 4.660 -0.000 0.000 0.273 388 W C 2.586 179.107 176.519 0.003 0.000 1.247 388 W CA 0.451 57.775 57.345 -0.036 0.000 1.288 388 W CB 0.174 29.572 29.460 -0.103 0.000 1.107 388 W HN 0.391 nan 8.180 nan 0.000 0.586 389 A N 0.643 123.594 122.820 0.219 0.000 1.855 389 A HA -0.091 4.229 4.320 -0.000 0.000 0.213 389 A C 1.826 179.522 177.584 0.186 0.000 1.195 389 A CA 1.046 53.187 52.037 0.173 0.000 0.610 389 A CB -0.733 18.340 19.000 0.122 0.000 0.837 389 A HN 0.165 nan 8.150 nan 0.000 0.444 390 R N -1.096 119.494 120.500 0.150 0.000 2.139 390 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 390 R C 1.864 178.275 176.300 0.185 0.000 1.145 390 R CA 1.394 57.581 56.100 0.145 0.000 0.976 390 R CB -0.418 29.959 30.300 0.129 0.000 0.866 390 R HN 0.426 nan 8.270 nan 0.000 0.449 391 L N 0.697 122.053 121.223 0.221 0.000 1.982 391 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 391 L C 1.561 178.551 176.870 0.201 0.000 1.078 391 L CA 1.884 56.832 54.840 0.180 0.000 0.749 391 L CB -0.664 41.518 42.059 0.205 0.000 0.894 391 L HN 0.073 nan 8.230 nan 0.000 0.436 392 D N -1.439 119.068 120.400 0.178 0.000 2.191 392 D HA -0.272 4.368 4.640 -0.000 0.000 0.195 392 D C 2.122 178.550 176.300 0.214 0.000 1.003 392 D CA 1.360 55.442 54.000 0.136 0.000 0.867 392 D CB -0.276 40.561 40.800 0.062 0.000 0.926 392 D HN 0.420 nan 8.370 nan 0.000 0.450 393 H N 1.008 120.159 119.070 0.136 0.000 2.293 393 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 393 H C 1.961 177.370 175.328 0.135 0.000 1.082 393 H CA 1.734 57.856 56.048 0.124 0.000 1.308 393 H CB 0.182 29.998 29.762 0.090 0.000 1.375 393 H HN -0.083 nan 8.280 nan 0.000 0.495 394 K N 0.232 120.834 120.400 0.336 0.000 2.015 394 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 394 K C 2.331 179.038 176.600 0.178 0.000 1.052 394 K CA 1.882 58.300 56.287 0.219 0.000 0.937 394 K CB -1.108 31.470 32.500 0.130 0.000 0.719 394 K HN 0.227 nan 8.250 nan 0.000 0.446 395 F N 1.797 121.790 119.950 0.071 0.000 2.065 395 F HA -0.334 4.193 4.527 -0.000 0.000 0.298 395 F C 1.701 177.619 175.800 0.197 0.000 1.112 395 F CA 1.942 60.017 58.000 0.126 0.000 1.212 395 F CB -0.221 38.844 39.000 0.109 0.000 0.975 395 F HN 0.117 nan 8.300 nan 0.000 0.476 396 D N 0.570 121.228 120.400 0.430 0.000 2.133 396 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 396 D C 2.153 178.538 176.300 0.142 0.000 0.997 396 D CA 1.839 56.013 54.000 0.289 0.000 0.840 396 D CB -0.649 40.221 40.800 0.116 0.000 0.947 396 D HN 0.483 nan 8.370 nan 0.000 0.452 397 L N -1.192 120.069 121.223 0.063 0.000 2.313 397 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 397 L C 2.083 178.986 176.870 0.056 0.000 1.119 397 L CA 0.803 55.658 54.840 0.025 0.000 0.809 397 L CB -0.024 42.039 42.059 0.008 0.000 0.933 397 L HN -0.083 nan 8.230 nan 0.000 0.449 398 M N -1.551 118.088 119.600 0.065 0.000 2.171 398 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 398 M C 2.221 178.618 176.300 0.161 0.000 1.087 398 M CA 1.531 56.886 55.300 0.092 0.000 1.154 398 M CB -0.406 32.180 32.600 -0.024 0.000 1.331 398 M HN 0.298 nan 8.290 nan 0.000 0.431 399 Y N 1.269 121.607 120.300 0.064 0.000 2.241 399 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 399 Y C 2.177 178.062 175.900 -0.025 0.000 1.166 399 Y CA 1.471 59.559 58.100 -0.020 0.000 1.203 399 Y CB -0.451 37.894 38.460 -0.191 0.000 0.977 399 Y HN 0.258 nan 8.280 nan 0.000 0.529 400 A N -0.680 122.143 122.820 0.005 0.000 2.186 400 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 400 A C 1.913 179.414 177.584 -0.138 0.000 1.159 400 A CA 1.864 53.866 52.037 -0.059 0.000 0.680 400 A CB -0.437 18.568 19.000 0.008 0.000 0.787 400 A HN 0.503 nan 8.150 nan 0.000 0.467 401 K N -2.589 117.719 120.400 -0.153 0.000 2.517 401 K HA 0.184 4.504 4.320 -0.000 0.000 0.210 401 K C 0.291 176.776 176.600 -0.190 0.000 1.166 401 K CA -0.299 55.902 56.287 -0.143 0.000 1.030 401 K CB 0.752 33.206 32.500 -0.077 0.000 0.974 401 K HN 0.150 nan 8.250 nan 0.000 0.585 402 R N -1.515 118.808 120.500 -0.294 0.000 3.977 402 R HA -0.281 4.059 4.340 -0.000 0.000 0.428 402 R C 1.114 177.381 176.300 -0.054 0.000 1.079 402 R CA 0.940 56.864 56.100 -0.293 0.000 1.269 402 R CB -2.743 27.381 30.300 -0.293 0.000 1.856 402 R HN 0.365 nan 8.270 nan 0.000 0.551 403 A N 0.015 122.846 122.820 0.018 0.000 1.698 403 A HA -0.308 4.012 4.320 -0.000 0.000 0.304 403 A C 1.354 178.911 177.584 -0.045 0.000 3.354 403 A CA 2.743 54.810 52.037 0.051 0.000 0.884 403 A CB -1.087 18.096 19.000 0.305 0.000 0.798 403 A HN 0.358 nan 8.150 nan 0.000 0.543 404 F N -3.078 117.156 119.950 0.474 0.000 2.825 404 F HA 0.307 4.834 4.527 -0.000 0.000 0.322 404 F C 1.457 177.577 175.800 0.535 0.000 1.127 404 F CA -0.015 58.344 58.000 0.600 0.000 1.164 404 F CB 0.455 39.883 39.000 0.713 0.000 1.101 404 F HN 0.036 nan 8.300 nan 0.000 0.529 405 V N 1.400 121.507 119.914 0.323 0.000 2.453 405 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 405 V C 2.875 179.071 176.094 0.169 0.000 1.068 405 V CA 2.564 64.832 62.300 -0.053 0.000 1.070 405 V CB -0.637 30.916 31.823 -0.450 0.000 0.664 405 V HN 0.585 nan 8.190 nan 0.000 0.461 406 H N -3.015 116.080 119.070 0.042 0.000 2.518 406 H HA -0.212 4.343 4.556 -0.000 0.000 0.289 406 H C 1.954 177.277 175.328 -0.009 0.000 1.051 406 H CA 1.472 57.483 56.048 -0.061 0.000 1.280 406 H CB -0.598 29.030 29.762 -0.223 0.000 1.380 406 H HN 0.612 nan 8.280 nan 0.000 0.566 407 W N 0.437 121.500 121.300 -0.395 0.000 2.678 407 W HA -0.003 4.657 4.660 -0.000 0.000 0.256 407 W C 1.358 177.777 176.519 -0.167 0.000 1.280 407 W CA 0.217 57.346 57.345 -0.361 0.000 1.345 407 W CB 0.024 29.285 29.460 -0.333 0.000 1.118 407 W HN 0.133 nan 8.180 nan 0.000 0.629 408 Y N -1.376 119.082 120.300 0.262 0.000 2.301 408 Y HA -0.085 4.465 4.550 -0.000 0.000 0.295 408 Y C 2.263 178.280 175.900 0.194 0.000 1.126 408 Y CA 0.555 58.839 58.100 0.306 0.000 1.154 408 Y CB -1.200 37.555 38.460 0.491 0.000 1.075 408 Y HN -0.351 nan 8.280 nan 0.000 0.534 409 V N 0.185 120.269 119.914 0.282 0.000 2.527 409 V HA -0.304 3.816 4.120 -0.000 0.000 0.255 409 V C 2.381 178.534 176.094 0.097 0.000 1.081 409 V CA 2.013 64.397 62.300 0.140 0.000 1.092 409 V CB -1.521 30.346 31.823 0.074 0.000 0.673 409 V HN 0.605 nan 8.190 nan 0.000 0.470 410 G N -0.521 108.339 108.800 0.100 0.000 2.421 410 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 410 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 410 G C 1.268 176.221 174.900 0.089 0.000 1.143 410 G CA 0.231 45.373 45.100 0.071 0.000 0.784 410 G HN 0.518 nan 8.290 nan 0.000 0.541 411 E N 0.592 120.864 120.200 0.120 0.000 2.445 411 E HA 0.172 4.522 4.350 -0.000 0.000 0.189 411 E C 1.408 178.040 176.600 0.053 0.000 1.069 411 E CA 0.415 56.881 56.400 0.111 0.000 0.871 411 E CB -0.138 29.656 29.700 0.157 0.000 0.991 411 E HN 0.406 nan 8.360 nan 0.000 0.481 412 G N 1.954 110.770 108.800 0.027 0.000 2.248 412 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 412 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 412 G C 0.008 174.819 174.900 -0.149 0.000 1.085 412 G CA 0.346 45.417 45.100 -0.048 0.000 0.845 412 G HN 0.226 nan 8.290 nan 0.000 0.494 413 M N -0.194 119.388 119.600 -0.030 0.000 2.404 413 M HA 0.517 4.997 4.480 -0.000 0.000 0.338 413 M C 0.333 176.686 176.300 0.089 0.000 1.150 413 M CA -0.756 54.545 55.300 0.002 0.000 1.016 413 M CB 1.286 34.048 32.600 0.269 0.000 1.672 413 M HN 0.241 nan 8.290 nan 0.000 0.448 414 E N 1.761 122.013 120.200 0.086 0.000 2.338 414 E HA -0.014 4.336 4.350 -0.000 0.000 0.272 414 E C 0.501 177.202 176.600 0.168 0.000 1.029 414 E CA 0.325 56.784 56.400 0.098 0.000 0.872 414 E CB 0.875 30.620 29.700 0.074 0.000 1.015 414 E HN 0.632 nan 8.360 nan 0.000 0.417 415 E N 2.495 122.761 120.200 0.110 0.000 2.153 415 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 415 E C 1.489 178.196 176.600 0.179 0.000 0.988 415 E CA 0.988 57.448 56.400 0.099 0.000 0.811 415 E CB -0.015 29.698 29.700 0.023 0.000 0.746 415 E HN 0.805 nan 8.360 nan 0.000 0.466 416 G N 0.429 109.307 108.800 0.130 0.000 2.679 416 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.212 416 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.212 416 G C 1.245 176.201 174.900 0.094 0.000 1.137 416 G CA 0.147 45.310 45.100 0.105 0.000 0.787 416 G HN 0.251 nan 8.290 nan 0.000 0.534 417 E N -0.769 119.515 120.200 0.141 0.000 2.299 417 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 417 E C 1.575 178.170 176.600 -0.008 0.000 0.998 417 E CA -0.038 56.414 56.400 0.087 0.000 0.851 417 E CB -0.006 29.771 29.700 0.128 0.000 0.795 417 E HN 0.434 nan 8.360 nan 0.000 0.492 418 F N 0.740 120.604 119.950 -0.144 0.000 2.074 418 F HA -0.145 4.382 4.527 -0.000 0.000 0.293 418 F C 2.721 178.318 175.800 -0.338 0.000 1.116 418 F CA 1.040 58.878 58.000 -0.271 0.000 1.212 418 F CB -0.790 37.952 39.000 -0.430 0.000 0.998 418 F HN -0.060 nan 8.300 nan 0.000 0.471 419 S N -0.361 115.290 115.700 -0.081 0.000 2.390 419 S HA -0.339 4.131 4.470 -0.000 0.000 0.234 419 S C 2.107 176.615 174.600 -0.154 0.000 1.063 419 S CA 2.004 60.149 58.200 -0.091 0.000 1.108 419 S CB -0.545 62.674 63.200 0.032 0.000 0.975 419 S HN 0.484 nan 8.310 nan 0.000 0.442 420 E N 0.423 120.529 120.200 -0.156 0.000 2.208 420 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 420 E C 2.077 178.372 176.600 -0.509 0.000 0.988 420 E CA 0.804 57.072 56.400 -0.221 0.000 0.828 420 E CB -0.157 29.479 29.700 -0.106 0.000 0.763 420 E HN 0.484 nan 8.360 nan 0.000 0.478 421 A N 1.294 123.737 122.820 -0.628 0.000 1.897 421 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 421 A C 2.190 179.326 177.584 -0.747 0.000 1.181 421 A CA 1.235 52.677 52.037 -0.992 0.000 0.620 421 A CB -0.359 18.241 19.000 -0.667 0.000 0.821 421 A HN 0.076 nan 8.150 nan 0.000 0.443 422 R N 0.630 120.756 120.500 -0.623 0.000 2.096 422 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 422 R C 1.829 177.910 176.300 -0.365 0.000 1.127 422 R CA 1.774 57.533 56.100 -0.568 0.000 0.968 422 R CB -0.619 29.426 30.300 -0.425 0.000 0.861 422 R HN 0.665 nan 8.270 nan 0.000 0.440 423 E N -0.057 119.956 120.200 -0.312 0.000 2.118 423 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 423 E C 1.204 177.664 176.600 -0.234 0.000 0.992 423 E CA 1.476 57.743 56.400 -0.221 0.000 0.804 423 E CB -0.148 29.444 29.700 -0.181 0.000 0.741 423 E HN 0.381 nan 8.360 nan 0.000 0.458 424 D N -0.008 120.191 120.400 -0.335 0.000 2.162 424 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 424 D C 1.828 177.970 176.300 -0.263 0.000 0.967 424 D CA 0.615 54.455 54.000 -0.267 0.000 0.840 424 D CB 0.120 40.758 40.800 -0.270 0.000 0.972 424 D HN -0.010 nan 8.370 nan 0.000 0.482 425 M N 0.381 119.778 119.600 -0.338 0.000 2.279 425 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 425 M C 2.092 178.257 176.300 -0.225 0.000 1.062 425 M CA 0.620 55.719 55.300 -0.334 0.000 1.099 425 M CB -0.995 31.370 32.600 -0.392 0.000 1.394 425 M HN 0.046 nan 8.290 nan 0.000 0.426 426 A N 0.064 122.772 122.820 -0.187 0.000 1.855 426 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 426 A C 2.406 179.929 177.584 -0.101 0.000 1.191 426 A CA 2.031 54.000 52.037 -0.114 0.000 0.613 426 A CB -1.028 17.913 19.000 -0.098 0.000 0.829 426 A HN 0.446 nan 8.150 nan 0.000 0.442 427 A N -0.581 122.166 122.820 -0.121 0.000 1.948 427 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 427 A C 2.186 179.703 177.584 -0.112 0.000 1.177 427 A CA 1.856 53.829 52.037 -0.106 0.000 0.636 427 A CB -0.651 18.282 19.000 -0.111 0.000 0.815 427 A HN 0.677 nan 8.150 nan 0.000 0.449 428 L N -0.244 120.891 121.223 -0.146 0.000 2.005 428 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 428 L C 2.285 179.142 176.870 -0.021 0.000 1.072 428 L CA 2.343 57.095 54.840 -0.147 0.000 0.744 428 L CB -0.566 41.328 42.059 -0.276 0.000 0.895 428 L HN 0.484 nan 8.230 nan 0.000 0.433 429 E N -0.477 119.716 120.200 -0.011 0.000 2.171 429 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 429 E C 2.105 178.749 176.600 0.074 0.000 0.997 429 E CA 1.411 57.860 56.400 0.081 0.000 0.810 429 E CB -0.079 29.648 29.700 0.044 0.000 0.738 429 E HN 0.447 nan 8.360 nan 0.000 0.467 430 K N 0.777 121.185 120.400 0.012 0.000 1.984 430 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 430 K C 1.754 178.351 176.600 -0.006 0.000 1.046 430 K CA 1.432 57.717 56.287 -0.002 0.000 0.934 430 K CB 0.001 32.482 32.500 -0.032 0.000 0.717 430 K HN 0.010 nan 8.250 nan 0.000 0.438 431 D N 0.047 120.417 120.400 -0.050 0.000 2.160 431 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 431 D C 1.942 178.208 176.300 -0.056 0.000 1.003 431 D CA 1.701 55.635 54.000 -0.111 0.000 0.846 431 D CB -0.492 40.187 40.800 -0.201 0.000 0.949 431 D HN 0.333 nan 8.370 nan 0.000 0.446 432 Y N 0.936 121.227 120.300 -0.014 0.000 2.256 432 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 432 Y C 2.579 178.488 175.900 0.015 0.000 1.155 432 Y CA 0.976 59.092 58.100 0.027 0.000 1.203 432 Y CB 0.193 38.697 38.460 0.073 0.000 0.980 432 Y HN 0.006 nan 8.280 nan 0.000 0.530 433 E N 0.110 120.405 120.200 0.159 0.000 2.299 433 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 433 E C 1.130 177.765 176.600 0.058 0.000 0.998 433 E CA 0.429 56.879 56.400 0.084 0.000 0.851 433 E CB 0.119 29.849 29.700 0.051 0.000 0.795 433 E HN 0.557 nan 8.360 nan 0.000 0.492 434 E N 0.026 120.250 120.200 0.040 0.000 2.476 434 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 434 E C 0.635 177.262 176.600 0.045 0.000 1.064 434 E CA -0.128 56.283 56.400 0.019 0.000 0.866 434 E CB 0.680 30.364 29.700 -0.026 0.000 0.952 434 E HN 0.009 nan 8.360 nan 0.000 0.492 435 V N 0.178 120.146 119.914 0.090 0.000 3.271 435 V HA 0.190 4.310 4.120 -0.000 0.000 0.327 435 V C 0.655 176.860 176.094 0.184 0.000 1.389 435 V CA 0.056 62.477 62.300 0.201 0.000 1.156 435 V CB 0.778 32.733 31.823 0.221 0.000 1.103 435 V HN 0.117 nan 8.190 nan 0.000 0.453 436 G N -0.224 108.643 108.800 0.113 0.000 2.368 436 G HA2 0.696 4.656 3.960 -0.000 0.000 0.320 436 G HA3 0.696 4.656 3.960 -0.000 0.000 0.320 436 G C -0.261 174.688 174.900 0.082 0.000 1.158 436 G CA 0.383 45.524 45.100 0.068 0.000 0.912 436 G HN 0.962 nan 8.290 nan 0.000 0.456 437 V N 0.000 119.958 119.914 0.074 0.000 2.409 437 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 437 V CA 0.000 62.348 62.300 0.080 0.000 1.235 437 V CB 0.000 31.855 31.823 0.053 0.000 1.184 437 V HN 0.000 nan 8.190 nan 0.000 0.556