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 3hkd_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 YEEVGVD 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 0.000 176.276 176.300 -0.039 0.000 0.893 2 R CA 0.000 56.087 56.100 -0.023 0.000 0.921 2 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 3 E N -0.320 119.827 120.200 -0.088 0.000 2.285 3 E HA 0.485 4.835 4.350 -0.000 0.000 0.254 3 E C -1.067 175.400 176.600 -0.220 0.000 1.011 3 E CA -0.379 55.943 56.400 -0.130 0.000 0.873 3 E CB 2.213 31.835 29.700 -0.129 0.000 1.229 3 E HN 0.250 nan 8.360 nan 0.000 0.422 4 C N 1.656 120.773 119.300 -0.303 0.000 3.146 4 C HA 0.346 4.806 4.460 -0.000 0.000 0.382 4 C C -1.468 173.240 174.990 -0.469 0.000 1.060 4 C CA -0.410 58.341 59.018 -0.446 0.000 1.304 4 C CB -0.868 26.524 27.740 -0.580 0.000 1.699 4 C HN 0.560 nan 8.230 nan 0.000 0.532 5 I N 3.985 124.368 120.570 -0.312 0.000 2.331 5 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 5 I C 0.606 176.817 176.117 0.156 0.000 0.998 5 I CA 0.360 61.626 61.300 -0.057 0.000 1.267 5 I CB 1.672 39.718 38.000 0.076 0.000 1.386 5 I HN 0.487 nan 8.210 nan 0.000 0.476 6 S N 6.999 122.871 115.700 0.286 0.000 2.475 6 S HA 0.540 5.010 4.470 -0.000 0.000 0.281 6 S C -0.148 174.750 174.600 0.497 0.000 1.198 6 S CA -0.445 58.056 58.200 0.502 0.000 1.063 6 S CB 0.490 64.231 63.200 0.902 0.000 0.972 6 S HN 0.319 nan 8.310 nan 0.000 0.486 7 I N 3.913 124.742 120.570 0.430 0.000 2.404 7 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 7 I C -0.911 175.489 176.117 0.472 0.000 0.992 7 I CA -0.733 60.821 61.300 0.423 0.000 1.149 7 I CB 1.191 39.319 38.000 0.214 0.000 1.315 7 I HN 0.588 nan 8.210 nan 0.000 0.446 8 H N 4.819 124.169 119.070 0.467 0.000 2.792 8 H HA 0.384 4.940 4.556 -0.000 0.000 0.298 8 H C -0.498 174.968 175.328 0.230 0.000 1.042 8 H CA -0.643 55.630 56.048 0.374 0.000 1.300 8 H CB 1.473 31.367 29.762 0.220 0.000 1.431 8 H HN 0.341 nan 8.280 nan 0.000 0.496 9 V N 1.830 121.944 119.914 0.333 0.000 2.472 9 V HA 0.897 5.017 4.120 -0.000 0.000 0.290 9 V C 0.480 176.685 176.094 0.185 0.000 1.037 9 V CA 0.485 62.936 62.300 0.250 0.000 0.908 9 V CB 0.798 32.821 31.823 0.333 0.000 0.985 9 V HN 1.084 nan 8.190 nan 0.000 0.454 10 G N 4.063 112.909 108.800 0.076 0.000 2.879 10 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 10 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 10 G C 0.131 175.017 174.900 -0.025 0.000 1.115 10 G CA 0.638 45.758 45.100 0.033 0.000 0.770 10 G HN 1.894 nan 8.290 nan 0.000 0.601 11 Q N 1.394 121.151 119.800 -0.071 0.000 2.188 11 Q HA -0.261 4.079 4.340 -0.000 0.000 0.217 11 Q C 2.739 178.648 176.000 -0.151 0.000 1.018 11 Q CA 4.054 59.782 55.803 -0.125 0.000 0.910 11 Q CB -0.344 28.319 28.738 -0.125 0.000 0.979 11 Q HN 1.959 nan 8.270 nan 0.000 0.413 12 A N 0.277 123.026 122.820 -0.118 0.000 1.841 12 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 12 A C 2.421 179.971 177.584 -0.057 0.000 1.195 12 A CA 1.640 53.597 52.037 -0.133 0.000 0.611 12 A CB -1.697 17.252 19.000 -0.085 0.000 0.835 12 A HN 0.664 nan 8.150 nan 0.000 0.443 13 G N -0.327 108.497 108.800 0.039 0.000 2.599 13 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 13 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 13 G C 1.565 176.485 174.900 0.033 0.000 1.193 13 G CA 1.617 46.799 45.100 0.137 0.000 0.778 13 G HN 0.372 nan 8.290 nan 0.000 0.589 14 V N 0.240 120.073 119.914 -0.134 0.000 2.332 14 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 14 V C 2.885 178.739 176.094 -0.401 0.000 1.055 14 V CA 2.567 64.592 62.300 -0.457 0.000 1.038 14 V CB -0.368 31.157 31.823 -0.498 0.000 0.651 14 V HN 0.469 nan 8.190 nan 0.000 0.450 15 Q N -1.354 118.303 119.800 -0.239 0.000 2.212 15 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 15 Q C 2.132 178.053 176.000 -0.132 0.000 0.950 15 Q CA 1.070 56.761 55.803 -0.186 0.000 0.863 15 Q CB -0.055 28.580 28.738 -0.171 0.000 0.944 15 Q HN 0.572 nan 8.270 nan 0.000 0.465 16 I N 0.127 120.634 120.570 -0.106 0.000 2.127 16 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 16 I C 2.143 178.160 176.117 -0.167 0.000 1.075 16 I CA 1.673 62.915 61.300 -0.096 0.000 1.334 16 I CB -0.646 37.342 38.000 -0.020 0.000 1.040 16 I HN 0.301 nan 8.210 nan 0.000 0.405 17 G N 0.076 108.803 108.800 -0.123 0.000 2.586 17 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.218 17 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.218 17 G C 1.550 176.454 174.900 0.006 0.000 1.216 17 G CA 1.284 46.349 45.100 -0.058 0.000 0.786 17 G HN 0.344 nan 8.290 nan 0.000 0.583 18 N N 1.227 119.894 118.700 -0.055 0.000 2.272 18 N HA -0.039 4.701 4.740 -0.000 0.000 0.185 18 N C 2.036 177.610 175.510 0.106 0.000 1.014 18 N CA 1.225 54.334 53.050 0.099 0.000 0.870 18 N CB -0.281 38.208 38.487 0.003 0.000 0.975 18 N HN 0.307 nan 8.380 nan 0.000 0.433 19 A N -1.008 121.806 122.820 -0.010 0.000 2.308 19 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 19 A C 2.164 179.673 177.584 -0.124 0.000 1.216 19 A CA 0.605 52.627 52.037 -0.025 0.000 0.864 19 A CB -0.367 18.609 19.000 -0.039 0.000 0.902 19 A HN 0.590 nan 8.150 nan 0.000 0.499 20 C N -5.073 114.075 119.300 -0.253 0.000 3.449 20 C HA 0.286 4.746 4.460 -0.000 0.000 0.404 20 C C 1.862 176.320 174.990 -0.887 0.000 1.383 20 C CA -0.196 58.491 59.018 -0.552 0.000 1.936 20 C CB -1.581 25.779 27.740 -0.632 0.000 2.738 20 C HN 0.627 nan 8.230 nan 0.000 0.663 21 W N 2.738 123.755 121.300 -0.473 0.000 2.363 21 W HA -0.050 4.610 4.660 -0.000 0.000 0.296 21 W C 2.656 179.053 176.519 -0.202 0.000 1.212 21 W CA 2.014 59.172 57.345 -0.311 0.000 1.260 21 W CB -0.177 29.236 29.460 -0.077 0.000 1.131 21 W HN 0.567 nan 8.180 nan 0.000 0.530 22 E N 0.521 120.753 120.200 0.052 0.000 2.085 22 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 22 E C 1.994 178.645 176.600 0.085 0.000 0.994 22 E CA 1.590 58.053 56.400 0.104 0.000 0.801 22 E CB -0.537 29.355 29.700 0.320 0.000 0.743 22 E HN 0.331 nan 8.360 nan 0.000 0.453 23 L N -0.195 121.013 121.223 -0.026 0.000 2.270 23 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 23 L C 1.970 178.903 176.870 0.104 0.000 1.104 23 L CA 0.677 55.519 54.840 0.002 0.000 0.804 23 L CB -0.138 41.877 42.059 -0.074 0.000 0.937 23 L HN 0.253 nan 8.230 nan 0.000 0.450 24 Y N -2.381 117.914 120.300 -0.009 0.000 2.145 24 Y HA -0.350 4.200 4.550 -0.000 0.000 0.286 24 Y C 2.760 178.766 175.900 0.177 0.000 1.145 24 Y CA 0.845 58.981 58.100 0.059 0.000 1.148 24 Y CB -0.567 37.912 38.460 0.033 0.000 0.981 24 Y HN 0.234 nan 8.280 nan 0.000 0.507 25 C N -0.179 119.327 119.300 0.343 0.000 2.413 25 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 25 C C 2.643 177.712 174.990 0.132 0.000 1.248 25 C CA 0.704 59.844 59.018 0.202 0.000 1.742 25 C CB -1.232 26.561 27.740 0.088 0.000 2.017 25 C HN 0.447 nan 8.230 nan 0.000 0.481 26 L N 0.521 121.823 121.223 0.131 0.000 2.017 26 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 26 L C 2.374 179.292 176.870 0.080 0.000 1.073 26 L CA 1.754 56.655 54.840 0.102 0.000 0.745 26 L CB -1.305 40.809 42.059 0.093 0.000 0.894 26 L HN 0.375 nan 8.230 nan 0.000 0.432 27 E N -1.283 118.954 120.200 0.062 0.000 2.070 27 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 27 E C 1.727 178.289 176.600 -0.063 0.000 1.004 27 E CA 1.380 57.777 56.400 -0.005 0.000 0.805 27 E CB 0.011 29.668 29.700 -0.071 0.000 0.744 27 E HN 0.546 nan 8.360 nan 0.000 0.451 28 H N -1.490 117.634 119.070 0.091 0.000 2.551 28 H HA 0.194 4.750 4.556 -0.000 0.000 0.271 28 H C 0.595 175.959 175.328 0.061 0.000 0.984 28 H CA 0.728 56.822 56.048 0.075 0.000 1.164 28 H CB 0.778 30.448 29.762 -0.155 0.000 1.437 28 H HN 0.255 nan 8.280 nan 0.000 0.550 29 G N 1.934 110.806 108.800 0.120 0.000 2.370 29 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.295 29 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.295 29 G C -0.338 174.578 174.900 0.027 0.000 1.045 29 G CA -0.058 45.091 45.100 0.081 0.000 1.199 29 G HN 0.301 nan 8.290 nan 0.000 0.513 30 I N 0.321 120.884 120.570 -0.011 0.000 2.355 30 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 30 I C 0.528 176.649 176.117 0.006 0.000 0.999 30 I CA -0.687 60.577 61.300 -0.061 0.000 1.163 30 I CB 1.728 39.640 38.000 -0.146 0.000 1.316 30 I HN 0.261 nan 8.210 nan 0.000 0.454 31 Q N 7.843 127.647 119.800 0.006 0.000 2.311 31 Q HA 0.119 4.459 4.340 -0.000 0.000 0.272 31 Q C -1.452 174.589 176.000 0.069 0.000 1.012 31 Q CA -1.083 54.748 55.803 0.048 0.000 0.891 31 Q CB 0.516 29.270 28.738 0.027 0.000 1.201 31 Q HN 0.326 nan 8.270 nan 0.000 0.391 32 P HA -0.394 nan 4.420 nan 0.000 0.230 32 P C 0.533 177.905 177.300 0.120 0.000 1.124 32 P CA 2.089 65.341 63.100 0.253 0.000 0.985 32 P CB -0.135 31.734 31.700 0.282 0.000 0.774 33 D N -2.251 118.190 120.400 0.068 0.000 2.393 33 D HA -0.146 4.494 4.640 -0.000 0.000 0.220 33 D C 1.505 177.798 176.300 -0.013 0.000 0.974 33 D CA 1.526 55.541 54.000 0.024 0.000 0.931 33 D CB -0.680 40.127 40.800 0.011 0.000 0.889 33 D HN 0.431 nan 8.370 nan 0.000 0.512 34 G N -0.661 108.124 108.800 -0.024 0.000 2.284 34 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 34 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 34 G C 0.575 175.418 174.900 -0.096 0.000 1.009 34 G CA 0.439 45.513 45.100 -0.045 0.000 0.625 34 G HN 0.891 nan 8.290 nan 0.000 0.501 35 Q N 0.379 120.118 119.800 -0.103 0.000 2.304 35 Q HA 0.775 5.115 4.340 -0.000 0.000 0.260 35 Q C 0.159 176.054 176.000 -0.174 0.000 0.965 35 Q CA 0.627 56.332 55.803 -0.163 0.000 0.898 35 Q CB 0.215 28.897 28.738 -0.093 0.000 1.196 35 Q HN 1.693 nan 8.270 nan 0.000 0.402 36 M N 1.428 120.870 119.600 -0.264 0.000 2.321 36 M HA 0.821 5.301 4.480 -0.000 0.000 0.315 36 M C -2.527 173.713 176.300 -0.100 0.000 1.052 36 M CA -1.817 53.391 55.300 -0.153 0.000 0.936 36 M CB 1.398 33.917 32.600 -0.135 0.000 1.639 36 M HN 0.407 nan 8.290 nan 0.000 0.433 48 S N -2.136 113.546 115.700 -0.030 0.000 4.141 48 S HA -0.230 4.240 4.470 -0.000 0.000 0.254 48 S C 1.103 175.727 174.600 0.040 0.000 1.857 48 S CA 2.097 60.273 58.200 -0.041 0.000 4.231 48 S CB -2.069 61.020 63.200 -0.185 0.000 0.219 48 S HN 1.945 nan 8.310 nan 0.000 0.454 49 F N 1.414 121.307 119.950 -0.094 0.000 2.653 49 F HA 0.528 5.055 4.527 -0.000 0.000 0.304 49 F C 0.928 176.673 175.800 -0.092 0.000 1.092 49 F CA -0.107 57.756 58.000 -0.229 0.000 1.279 49 F CB -0.361 38.272 39.000 -0.612 0.000 1.044 49 F HN 0.193 nan 8.300 nan 0.000 0.564 50 N N 1.560 120.504 118.700 0.406 0.000 2.571 50 N HA -0.067 4.673 4.740 -0.000 0.000 0.189 50 N C 1.958 177.561 175.510 0.156 0.000 1.154 50 N CA 0.908 54.099 53.050 0.236 0.000 0.907 50 N CB -0.026 38.543 38.487 0.138 0.000 0.977 50 N HN 0.596 nan 8.380 nan 0.000 0.449 51 T N -1.074 113.593 114.554 0.189 0.000 2.962 51 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 51 T C 1.342 176.124 174.700 0.137 0.000 1.088 51 T CA 1.052 63.249 62.100 0.161 0.000 1.127 51 T CB -0.126 68.880 68.868 0.230 0.000 0.883 51 T HN 0.062 nan 8.240 nan 0.000 0.493 52 F N -1.413 118.544 119.950 0.011 0.000 2.549 52 F HA 0.402 4.929 4.527 -0.000 0.000 0.275 52 F C 0.049 175.792 175.800 -0.095 0.000 0.990 52 F CA -1.022 56.957 58.000 -0.036 0.000 1.274 52 F CB 0.483 39.370 39.000 -0.187 0.000 1.064 52 F HN 0.032 nan 8.300 nan 0.000 0.715 53 F N 0.585 120.566 119.950 0.051 0.000 2.380 53 F HA 0.466 4.993 4.527 -0.000 0.000 0.321 53 F C 0.615 176.308 175.800 -0.178 0.000 1.103 53 F CA -1.422 56.503 58.000 -0.126 0.000 1.067 53 F CB 0.572 39.378 39.000 -0.323 0.000 1.265 53 F HN -0.245 nan 8.300 nan 0.000 0.517 54 S N -0.864 114.824 115.700 -0.020 0.000 2.500 54 S HA 0.371 4.841 4.470 -0.000 0.000 0.301 54 S C -0.392 174.142 174.600 -0.110 0.000 1.092 54 S CA -0.957 57.206 58.200 -0.063 0.000 1.030 54 S CB 1.506 64.677 63.200 -0.048 0.000 1.031 54 S HN 0.666 nan 8.310 nan 0.000 0.483 55 E N 2.229 122.369 120.200 -0.101 0.000 2.705 55 E HA 0.127 4.477 4.350 -0.000 0.000 0.272 55 E C 0.633 177.260 176.600 0.045 0.000 1.528 55 E CA -0.035 56.332 56.400 -0.055 0.000 1.750 55 E CB -0.702 29.002 29.700 0.007 0.000 1.439 55 E HN 0.876 nan 8.360 nan 0.000 0.449 56 T N 0.444 115.028 114.554 0.049 0.000 2.916 56 T HA 0.380 4.730 4.350 -0.000 0.000 0.303 56 T C 0.869 175.624 174.700 0.092 0.000 1.025 56 T CA 0.351 62.492 62.100 0.069 0.000 1.142 56 T CB 0.473 69.394 68.868 0.088 0.000 0.947 56 T HN 0.312 nan 8.240 nan 0.000 0.544 57 G N 0.969 109.813 108.800 0.073 0.000 2.806 57 G HA2 0.352 4.312 3.960 -0.000 0.000 0.236 57 G HA3 0.352 4.312 3.960 -0.000 0.000 0.236 57 G C 0.294 175.232 174.900 0.063 0.000 1.387 57 G CA -0.108 45.030 45.100 0.065 0.000 0.884 57 G HN 2.112 nan 8.290 nan 0.000 0.560 58 A N 0.042 122.891 122.820 0.048 0.000 2.969 58 A HA 0.812 5.132 4.320 -0.000 0.000 0.328 58 A C 1.207 178.809 177.584 0.030 0.000 1.355 58 A CA 1.104 53.166 52.037 0.042 0.000 1.018 58 A CB -0.347 18.672 19.000 0.032 0.000 1.159 58 A HN 2.641 nan 8.150 nan 0.000 0.505 59 G N 0.755 109.575 108.800 0.034 0.000 4.081 59 G HA2 0.048 4.008 3.960 -0.000 0.000 0.192 59 G HA3 0.048 4.008 3.960 -0.000 0.000 0.192 59 G C 0.327 175.217 174.900 -0.017 0.000 0.917 59 G CA -0.375 44.725 45.100 0.000 0.000 0.915 59 G HN 0.490 nan 8.290 nan 0.000 0.330 60 K N 0.024 120.444 120.400 0.035 0.000 2.148 60 K HA 0.724 5.044 4.320 -0.000 0.000 0.239 60 K C -0.782 175.958 176.600 0.233 0.000 1.018 60 K CA -0.613 55.702 56.287 0.046 0.000 0.923 60 K CB 0.903 33.413 32.500 0.017 0.000 1.117 60 K HN 0.186 nan 8.250 nan 0.000 0.477 61 H N 0.275 119.312 119.070 -0.054 0.000 2.597 61 H HA 0.135 4.691 4.556 -0.000 0.000 0.225 61 H C -1.232 174.109 175.328 0.023 0.000 1.422 61 H CA -0.728 55.291 56.048 -0.049 0.000 1.335 61 H CB 0.146 29.800 29.762 -0.181 0.000 1.783 61 H HN 0.341 nan 8.280 nan 0.000 0.513 62 V N 0.723 120.663 119.914 0.043 0.000 2.644 62 V HA 0.233 4.353 4.120 -0.000 0.000 0.305 62 V C -2.459 173.512 176.094 -0.206 0.000 1.053 62 V CA -1.242 60.996 62.300 -0.103 0.000 1.186 62 V CB 0.528 32.346 31.823 -0.007 0.000 0.895 62 V HN 0.205 nan 8.190 nan 0.000 0.490 63 P HA 0.272 nan 4.420 nan 0.000 0.271 63 P C -0.544 176.358 177.300 -0.663 0.000 1.216 63 P CA -0.128 62.358 63.100 -1.024 0.000 0.776 63 P CB 0.316 30.840 31.700 -1.960 0.000 0.881 64 R N 2.039 122.273 120.500 -0.444 0.000 2.870 64 R HA 0.572 4.912 4.340 -0.000 0.000 0.254 64 R C -0.282 175.928 176.300 -0.149 0.000 1.392 64 R CA -0.079 55.890 56.100 -0.218 0.000 1.322 64 R CB -0.113 30.108 30.300 -0.131 0.000 1.205 64 R HN 0.510 nan 8.270 nan 0.000 0.597 65 A N 1.175 123.838 122.820 -0.262 0.000 2.566 65 A HA 0.654 4.974 4.320 -0.000 0.000 0.292 65 A C -1.449 176.034 177.584 -0.169 0.000 1.112 65 A CA -0.627 51.313 52.037 -0.160 0.000 0.707 65 A CB 2.281 21.000 19.000 -0.468 0.000 1.302 65 A HN 0.290 nan 8.150 nan 0.000 0.409 66 V N 1.030 120.931 119.914 -0.022 0.000 2.760 66 V HA 0.796 4.916 4.120 -0.000 0.000 0.309 66 V C -2.080 174.154 176.094 0.234 0.000 1.077 66 V CA -0.655 61.650 62.300 0.009 0.000 0.910 66 V CB 1.668 33.538 31.823 0.079 0.000 1.008 66 V HN 0.729 nan 8.190 nan 0.000 0.424 67 F N 6.069 126.018 119.950 -0.002 0.000 2.460 67 F HA 0.718 5.245 4.527 -0.000 0.000 0.341 67 F C 0.002 175.788 175.800 -0.023 0.000 1.130 67 F CA -1.114 56.863 58.000 -0.038 0.000 0.962 67 F CB 2.010 40.880 39.000 -0.216 0.000 1.171 67 F HN 0.447 nan 8.300 nan 0.000 0.436 68 V N 0.695 120.724 119.914 0.191 0.000 2.656 68 V HA 0.817 4.937 4.120 -0.000 0.000 0.307 68 V C -1.135 174.925 176.094 -0.056 0.000 1.051 68 V CA -0.568 61.756 62.300 0.041 0.000 0.893 68 V CB 2.119 33.975 31.823 0.054 0.000 0.999 68 V HN 0.577 nan 8.190 nan 0.000 0.426 69 D N 1.925 122.246 120.400 -0.133 0.000 2.602 69 D HA 0.564 5.204 4.640 -0.000 0.000 0.236 69 D C 0.108 176.292 176.300 -0.192 0.000 1.209 69 D CA -0.602 53.306 54.000 -0.152 0.000 0.831 69 D CB 2.522 43.247 40.800 -0.124 0.000 1.478 69 D HN 0.408 nan 8.370 nan 0.000 0.438 70 L N 0.878 121.991 121.223 -0.182 0.000 2.416 70 L HA 0.200 4.540 4.340 -0.000 0.000 0.216 70 L C 1.274 178.077 176.870 -0.112 0.000 1.098 70 L CA 0.284 55.022 54.840 -0.170 0.000 0.840 70 L CB -0.189 41.765 42.059 -0.176 0.000 0.981 70 L HN 0.499 nan 8.230 nan 0.000 0.462 71 E N -0.031 120.113 120.200 -0.094 0.000 2.359 71 E HA 0.195 4.545 4.350 -0.000 0.000 0.255 71 E C -2.230 174.325 176.600 -0.076 0.000 1.191 71 E CA -1.618 54.738 56.400 -0.074 0.000 0.952 71 E CB 0.391 30.052 29.700 -0.065 0.000 1.152 71 E HN -0.166 nan 8.360 nan 0.000 0.496 72 P HA 0.004 nan 4.420 nan 0.000 0.200 72 P C 0.420 177.680 177.300 -0.067 0.000 1.204 72 P CA 1.311 64.374 63.100 -0.062 0.000 0.886 72 P CB -0.106 31.565 31.700 -0.048 0.000 0.718 73 T N -1.033 113.487 114.554 -0.056 0.000 12.843 73 T HA -0.281 4.069 4.350 -0.000 0.000 0.419 73 T C 1.542 176.200 174.700 -0.069 0.000 1.441 73 T CA 2.712 64.778 62.100 -0.056 0.000 2.372 73 T CB -2.527 66.309 68.868 -0.053 0.000 2.829 73 T HN -0.016 nan 8.240 nan 0.000 0.722 74 V N 1.793 121.654 119.914 -0.089 0.000 2.346 74 V HA -0.008 4.112 4.120 -0.000 0.000 0.244 74 V C 2.568 178.580 176.094 -0.136 0.000 1.037 74 V CA 1.700 63.931 62.300 -0.115 0.000 1.029 74 V CB -0.714 31.025 31.823 -0.140 0.000 0.663 74 V HN 0.498 nan 8.190 nan 0.000 0.454 75 I N 0.702 121.190 120.570 -0.135 0.000 2.454 75 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 75 I C 2.257 178.317 176.117 -0.094 0.000 1.156 75 I CA 1.478 62.700 61.300 -0.130 0.000 1.433 75 I CB -1.219 36.723 38.000 -0.097 0.000 1.082 75 I HN 0.345 nan 8.210 nan 0.000 0.432 76 D N 1.286 121.640 120.400 -0.076 0.000 2.117 76 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 76 D C 2.297 178.567 176.300 -0.050 0.000 0.987 76 D CA 1.662 55.629 54.000 -0.055 0.000 0.829 76 D CB 0.099 40.870 40.800 -0.048 0.000 0.961 76 D HN 0.486 nan 8.370 nan 0.000 0.460 77 E N 0.530 120.695 120.200 -0.058 0.000 2.130 77 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 77 E C 2.345 178.923 176.600 -0.037 0.000 0.998 77 E CA 1.694 58.065 56.400 -0.048 0.000 0.806 77 E CB -1.035 28.630 29.700 -0.057 0.000 0.738 77 E HN 0.244 nan 8.360 nan 0.000 0.459 78 V N 1.698 121.578 119.914 -0.056 0.000 2.307 78 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 78 V C 2.244 178.334 176.094 -0.007 0.000 1.045 78 V CA 1.755 64.031 62.300 -0.040 0.000 1.024 78 V CB -0.760 30.982 31.823 -0.135 0.000 0.651 78 V HN 0.679 nan 8.190 nan 0.000 0.449 79 R N 0.085 120.570 120.500 -0.025 0.000 2.535 79 R HA 0.132 4.472 4.340 -0.000 0.000 0.233 79 R C 0.910 177.212 176.300 0.003 0.000 1.202 79 R CA 0.633 56.731 56.100 -0.003 0.000 1.205 79 R CB -0.525 29.767 30.300 -0.015 0.000 1.153 79 R HN 0.448 nan 8.270 nan 0.000 0.512 80 T N -0.590 113.967 114.554 0.005 0.000 3.361 80 T HA 0.170 4.520 4.350 -0.000 0.000 0.241 80 T C 0.579 175.277 174.700 -0.003 0.000 0.998 80 T CA 0.522 62.620 62.100 -0.003 0.000 1.215 80 T CB 0.364 69.222 68.868 -0.015 0.000 1.196 80 T HN 0.452 nan 8.240 nan 0.000 0.376 81 G N 2.532 111.326 108.800 -0.010 0.000 2.339 81 G HA2 0.460 4.420 3.960 -0.000 0.000 0.287 81 G HA3 0.460 4.420 3.960 -0.000 0.000 0.287 81 G C -0.200 174.671 174.900 -0.048 0.000 1.163 81 G CA -0.205 44.870 45.100 -0.042 0.000 0.872 81 G HN 0.315 nan 8.290 nan 0.000 0.464 82 T N 1.861 116.365 114.554 -0.083 0.000 2.872 82 T HA -0.053 4.297 4.350 -0.000 0.000 0.292 82 T C 0.503 175.177 174.700 -0.044 0.000 1.036 82 T CA 1.200 63.272 62.100 -0.047 0.000 1.136 82 T CB -0.015 68.811 68.868 -0.069 0.000 1.052 82 T HN 0.788 nan 8.240 nan 0.000 0.512 83 Y N -1.021 119.330 120.300 0.085 0.000 3.658 83 Y HA -0.274 4.276 4.550 -0.000 0.000 0.373 83 Y C 2.160 178.177 175.900 0.196 0.000 1.365 83 Y CA 0.086 58.280 58.100 0.156 0.000 1.446 83 Y CB -1.045 37.548 38.460 0.221 0.000 0.755 83 Y HN 0.587 nan 8.280 nan 0.000 0.358 84 R N 1.641 122.302 120.500 0.268 0.000 2.174 84 R HA -0.247 4.093 4.340 -0.000 0.000 0.253 84 R C 1.215 177.597 176.300 0.137 0.000 1.165 84 R CA 2.364 58.559 56.100 0.158 0.000 0.984 84 R CB -0.094 30.255 30.300 0.080 0.000 0.873 84 R HN 0.414 nan 8.270 nan 0.000 0.456 85 Q N 0.074 119.953 119.800 0.131 0.000 2.424 85 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 85 Q C 1.753 177.764 176.000 0.019 0.000 0.933 85 Q CA 0.413 56.251 55.803 0.059 0.000 0.929 85 Q CB 0.267 29.037 28.738 0.054 0.000 1.037 85 Q HN 0.309 nan 8.270 nan 0.000 0.511 86 L N -0.835 120.423 121.223 0.059 0.000 2.249 86 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 86 L C 0.370 177.021 176.870 -0.364 0.000 1.090 86 L CA 0.940 55.682 54.840 -0.163 0.000 0.802 86 L CB 0.155 42.037 42.059 -0.295 0.000 0.947 86 L HN -0.103 nan 8.230 nan 0.000 0.453 87 F N -1.861 117.988 119.950 -0.168 0.000 2.452 87 F HA 0.343 4.870 4.527 -0.000 0.000 0.353 87 F C 0.128 175.810 175.800 -0.197 0.000 1.089 87 F CA -0.669 57.202 58.000 -0.215 0.000 1.080 87 F CB 0.319 39.169 39.000 -0.251 0.000 1.399 87 F HN -0.266 nan 8.300 nan 0.000 0.492 88 H N 1.528 120.643 119.070 0.074 0.000 2.476 88 H HA 0.231 4.787 4.556 -0.000 0.000 0.328 88 H C -1.701 173.637 175.328 0.016 0.000 1.073 88 H CA -1.612 54.449 56.048 0.022 0.000 1.229 88 H CB 1.481 31.234 29.762 -0.015 0.000 1.432 88 H HN 0.120 nan 8.280 nan 0.000 0.477 89 P HA -0.301 nan 4.420 nan 0.000 0.219 89 P C 0.993 178.328 177.300 0.058 0.000 1.149 89 P CA 1.392 64.531 63.100 0.064 0.000 0.835 89 P CB 0.468 32.202 31.700 0.057 0.000 0.778 90 E N 0.915 121.167 120.200 0.087 0.000 2.106 90 E HA -0.200 4.149 4.350 -0.000 0.000 0.192 90 E C 1.578 178.190 176.600 0.020 0.000 0.984 90 E CA 1.047 57.471 56.400 0.039 0.000 0.806 90 E CB -1.169 28.539 29.700 0.013 0.000 0.750 90 E HN 0.453 nan 8.360 nan 0.000 0.458 91 Q N 0.880 120.693 119.800 0.023 0.000 2.466 91 Q HA 0.152 4.492 4.340 -0.000 0.000 0.210 91 Q C 0.016 175.980 176.000 -0.060 0.000 0.961 91 Q CA 0.226 56.012 55.803 -0.028 0.000 0.953 91 Q CB -0.354 28.350 28.738 -0.057 0.000 1.011 91 Q HN 0.221 nan 8.270 nan 0.000 0.516 92 L N 0.694 121.898 121.223 -0.032 0.000 2.337 92 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 92 L C -0.675 176.198 176.870 0.005 0.000 1.018 92 L CA -0.482 54.355 54.840 -0.004 0.000 0.876 92 L CB 0.760 42.795 42.059 -0.040 0.000 1.236 92 L HN -0.004 nan 8.230 nan 0.000 0.436 93 I N 2.273 122.854 120.570 0.020 0.000 2.371 93 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 93 I C 0.865 176.957 176.117 -0.043 0.000 1.028 93 I CA 0.183 61.477 61.300 -0.009 0.000 1.345 93 I CB 1.627 39.627 38.000 0.001 0.000 1.407 93 I HN 0.671 nan 8.210 nan 0.000 0.501 94 T N 1.821 116.343 114.554 -0.054 0.000 2.942 94 T HA 0.709 5.059 4.350 -0.000 0.000 0.289 94 T C 0.375 175.026 174.700 -0.082 0.000 1.044 94 T CA -0.508 61.547 62.100 -0.075 0.000 1.023 94 T CB 1.897 70.729 68.868 -0.060 0.000 1.123 94 T HN 0.685 nan 8.240 nan 0.000 0.512 95 G N 0.290 109.034 108.800 -0.094 0.000 4.165 95 G HA2 0.331 4.291 3.960 -0.000 0.000 0.287 95 G HA3 0.331 4.291 3.960 -0.000 0.000 0.287 95 G C 0.512 175.371 174.900 -0.068 0.000 1.019 95 G CA 0.295 45.340 45.100 -0.091 0.000 0.806 95 G HN 0.915 nan 8.290 nan 0.000 0.447 96 K N -0.811 119.555 120.400 -0.056 0.000 9.671 96 K HA -0.250 4.070 4.320 -0.000 0.000 0.509 96 K C 0.347 176.923 176.600 -0.040 0.000 0.371 96 K CA 1.978 58.240 56.287 -0.041 0.000 1.956 96 K CB -0.997 31.485 32.500 -0.030 0.000 0.711 96 K HN 0.513 nan 8.250 nan 0.000 1.081 97 E N 1.422 121.597 120.200 -0.042 0.000 2.207 97 E HA 0.205 4.555 4.350 -0.000 0.000 0.270 97 E C -0.663 175.908 176.600 -0.048 0.000 0.927 97 E CA -0.663 55.716 56.400 -0.035 0.000 0.799 97 E CB 1.396 31.084 29.700 -0.020 0.000 1.172 97 E HN 0.236 nan 8.360 nan 0.000 0.404 98 D N 1.896 122.270 120.400 -0.045 0.000 2.363 98 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 98 D C 0.187 176.457 176.300 -0.049 0.000 1.236 98 D CA 0.438 54.406 54.000 -0.053 0.000 0.927 98 D CB 1.399 42.169 40.800 -0.050 0.000 1.150 98 D HN 0.543 nan 8.370 nan 0.000 0.458 99 A N 1.232 124.020 122.820 -0.053 0.000 2.195 99 A HA 0.395 4.715 4.320 -0.000 0.000 0.210 99 A C 0.943 178.498 177.584 -0.048 0.000 1.165 99 A CA 0.992 53.004 52.037 -0.042 0.000 0.806 99 A CB -0.386 18.593 19.000 -0.036 0.000 0.847 99 A HN 0.962 nan 8.150 nan 0.000 0.482 100 A N 0.576 123.357 122.820 -0.065 0.000 1.978 100 A HA -0.191 4.129 4.320 -0.000 0.000 0.260 100 A C 0.620 178.130 177.584 -0.123 0.000 1.340 100 A CA 0.721 52.697 52.037 -0.102 0.000 0.740 100 A CB -2.305 16.622 19.000 -0.122 0.000 1.189 100 A HN 0.888 nan 8.150 nan 0.000 0.299 101 N N -0.438 118.208 118.700 -0.090 0.000 2.677 101 N HA -0.232 4.507 4.740 -0.000 0.000 0.249 101 N C -0.116 175.354 175.510 -0.068 0.000 1.073 101 N CA 1.827 54.828 53.050 -0.082 0.000 0.737 101 N CB -0.843 37.560 38.487 -0.140 0.000 0.999 101 N HN 1.231 nan 8.380 nan 0.000 0.543 102 N N -1.088 117.589 118.700 -0.038 0.000 2.455 102 N HA 0.013 4.753 4.740 -0.000 0.000 0.285 102 N C 0.515 176.071 175.510 0.077 0.000 1.080 102 N CA -0.525 52.497 53.050 -0.047 0.000 0.932 102 N CB 0.700 39.012 38.487 -0.292 0.000 1.610 102 N HN 0.015 nan 8.380 nan 0.000 0.493 103 Y N 4.442 124.823 120.300 0.136 0.000 2.114 103 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 103 Y C 2.283 178.292 175.900 0.181 0.000 1.143 103 Y CA 2.567 60.789 58.100 0.204 0.000 1.135 103 Y CB -0.212 38.425 38.460 0.294 0.000 0.980 103 Y HN 0.761 nan 8.280 nan 0.000 0.499 104 A N 0.806 123.915 122.820 0.481 0.000 1.896 104 A HA -0.372 3.948 4.320 -0.000 0.000 0.220 104 A C 2.251 179.964 177.584 0.216 0.000 1.206 104 A CA 2.572 54.872 52.037 0.439 0.000 0.647 104 A CB -1.080 18.221 19.000 0.502 0.000 0.828 104 A HN 0.589 nan 8.150 nan 0.000 0.455 105 R N -0.619 119.951 120.500 0.116 0.000 2.096 105 R HA -0.105 4.235 4.340 -0.000 0.000 0.240 105 R C 2.238 178.554 176.300 0.026 0.000 1.139 105 R CA 2.068 58.212 56.100 0.074 0.000 0.952 105 R CB -1.005 29.312 30.300 0.029 0.000 0.854 105 R HN 0.461 nan 8.270 nan 0.000 0.436 106 G N -1.314 107.463 108.800 -0.038 0.000 2.421 106 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 106 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 106 G C 1.339 176.171 174.900 -0.114 0.000 1.171 106 G CA 1.273 46.330 45.100 -0.072 0.000 0.775 106 G HN 0.542 nan 8.290 nan 0.000 0.543 107 H N -1.361 117.434 119.070 -0.458 0.000 2.294 107 H HA 0.087 4.643 4.556 -0.000 0.000 0.306 107 H C 2.264 177.397 175.328 -0.325 0.000 1.065 107 H CA 1.481 57.173 56.048 -0.594 0.000 1.343 107 H CB 0.126 29.173 29.762 -1.192 0.000 1.396 107 H HN 0.435 nan 8.280 nan 0.000 0.506 108 Y N -1.562 118.848 120.300 0.183 0.000 2.389 108 Y HA 0.038 4.588 4.550 -0.000 0.000 0.292 108 Y C 2.478 178.440 175.900 0.104 0.000 1.117 108 Y CA 0.838 59.034 58.100 0.159 0.000 1.195 108 Y CB 0.332 38.872 38.460 0.134 0.000 1.076 108 Y HN 0.174 nan 8.280 nan 0.000 0.548 109 T N -0.160 114.535 114.554 0.236 0.000 2.980 109 T HA -0.014 4.336 4.350 -0.000 0.000 0.239 109 T C 1.661 176.422 174.700 0.102 0.000 1.011 109 T CA 0.745 62.940 62.100 0.158 0.000 1.171 109 T CB -0.319 68.632 68.868 0.139 0.000 0.873 109 T HN 0.089 nan 8.240 nan 0.000 0.431 110 I N 1.349 121.962 120.570 0.072 0.000 2.876 110 I HA 0.189 4.359 4.170 -0.000 0.000 0.264 110 I C 2.170 178.309 176.117 0.036 0.000 1.204 110 I CA 0.445 61.765 61.300 0.033 0.000 1.485 110 I CB -0.335 37.665 38.000 -0.001 0.000 1.103 110 I HN 0.287 nan 8.210 nan 0.000 0.446 111 G N 0.019 108.865 108.800 0.076 0.000 2.556 111 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 111 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 111 G C 1.586 176.568 174.900 0.135 0.000 1.258 111 G CA 0.793 45.979 45.100 0.144 0.000 0.811 111 G HN 0.250 nan 8.290 nan 0.000 0.557 112 K N -0.216 120.246 120.400 0.104 0.000 2.804 112 K HA -0.312 4.008 4.320 -0.000 0.000 0.201 112 K C 2.327 178.970 176.600 0.072 0.000 0.908 112 K CA 2.325 58.665 56.287 0.088 0.000 0.855 112 K CB -0.128 32.430 32.500 0.097 0.000 1.395 112 K HN 0.327 nan 8.250 nan 0.000 0.537 113 E N -0.399 119.841 120.200 0.066 0.000 2.086 113 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 113 E C 2.037 178.663 176.600 0.043 0.000 0.975 113 E CA 0.863 57.289 56.400 0.044 0.000 0.813 113 E CB -0.040 29.676 29.700 0.027 0.000 0.768 113 E HN 0.286 nan 8.360 nan 0.000 0.457 114 I N 1.242 121.846 120.570 0.056 0.000 3.035 114 I HA -0.030 4.140 4.170 -0.000 0.000 0.271 114 I C 2.116 178.316 176.117 0.139 0.000 1.190 114 I CA 0.100 61.428 61.300 0.048 0.000 1.472 114 I CB 0.025 37.984 38.000 -0.069 0.000 1.116 114 I HN 0.044 nan 8.210 nan 0.000 0.443 115 I N 0.550 121.247 120.570 0.212 0.000 2.208 115 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 115 I C 1.777 177.936 176.117 0.070 0.000 1.097 115 I CA 1.847 63.263 61.300 0.194 0.000 1.363 115 I CB -0.323 37.712 38.000 0.059 0.000 1.051 115 I HN 0.307 nan 8.210 nan 0.000 0.413 116 D N 0.454 120.881 120.400 0.044 0.000 2.178 116 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 116 D C 2.010 178.324 176.300 0.023 0.000 0.980 116 D CA 1.089 55.098 54.000 0.015 0.000 0.842 116 D CB 0.198 41.005 40.800 0.011 0.000 0.948 116 D HN 0.314 nan 8.370 nan 0.000 0.472 117 L N 0.601 121.849 121.223 0.042 0.000 2.049 117 L HA -0.112 4.228 4.340 -0.000 0.000 0.203 117 L C 2.356 179.255 176.870 0.049 0.000 1.074 117 L CA 1.096 55.957 54.840 0.036 0.000 0.749 117 L CB -0.488 41.589 42.059 0.030 0.000 0.907 117 L HN -0.195 nan 8.230 nan 0.000 0.439 118 V N -0.131 119.835 119.914 0.087 0.000 2.219 118 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 118 V C 2.562 178.694 176.094 0.063 0.000 1.053 118 V CA 2.178 64.542 62.300 0.107 0.000 1.009 118 V CB -0.872 31.089 31.823 0.230 0.000 0.636 118 V HN 0.461 nan 8.190 nan 0.000 0.445 119 L N 0.597 121.840 121.223 0.033 0.000 2.123 119 L HA -0.302 4.038 4.340 -0.000 0.000 0.217 119 L C 2.366 179.247 176.870 0.019 0.000 1.081 119 L CA 2.671 57.505 54.840 -0.010 0.000 0.772 119 L CB -0.675 41.353 42.059 -0.053 0.000 0.890 119 L HN 0.659 nan 8.230 nan 0.000 0.437 120 D N -1.283 119.129 120.400 0.021 0.000 2.216 120 D HA -0.192 4.448 4.640 -0.000 0.000 0.208 120 D C 2.215 178.538 176.300 0.037 0.000 0.960 120 D CA 0.578 54.593 54.000 0.025 0.000 0.861 120 D CB 0.008 40.814 40.800 0.011 0.000 0.985 120 D HN 0.302 nan 8.370 nan 0.000 0.493 121 R N 0.064 120.585 120.500 0.035 0.000 2.237 121 R HA 0.023 4.363 4.340 -0.000 0.000 0.219 121 R C 2.388 178.713 176.300 0.041 0.000 1.080 121 R CA 0.395 56.513 56.100 0.030 0.000 0.995 121 R CB -0.002 30.314 30.300 0.027 0.000 0.875 121 R HN 0.279 nan 8.270 nan 0.000 0.462 122 I N -0.688 119.921 120.570 0.064 0.000 2.277 122 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 122 I C 2.306 178.501 176.117 0.130 0.000 1.094 122 I CA 0.771 62.126 61.300 0.091 0.000 1.393 122 I CB -0.062 37.986 38.000 0.080 0.000 1.078 122 I HN 0.029 nan 8.210 nan 0.000 0.417 123 R N 0.978 121.573 120.500 0.158 0.000 2.249 123 R HA -0.196 4.144 4.340 -0.000 0.000 0.230 123 R C 2.059 178.417 176.300 0.096 0.000 1.121 123 R CA 1.256 57.465 56.100 0.182 0.000 0.997 123 R CB -0.067 30.317 30.300 0.140 0.000 0.867 123 R HN 0.150 nan 8.270 nan 0.000 0.465 124 K N -0.279 120.153 120.400 0.052 0.000 2.025 124 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 124 K C 1.687 178.287 176.600 0.001 0.000 1.049 124 K CA 1.282 57.577 56.287 0.013 0.000 0.933 124 K CB 0.001 32.493 32.500 -0.013 0.000 0.714 124 K HN 0.144 nan 8.250 nan 0.000 0.438 125 L N -0.295 120.931 121.223 0.006 0.000 2.156 125 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 125 L C 2.301 179.160 176.870 -0.018 0.000 1.095 125 L CA 0.869 55.700 54.840 -0.016 0.000 0.770 125 L CB -0.345 41.707 42.059 -0.012 0.000 0.914 125 L HN 0.216 nan 8.230 nan 0.000 0.439 126 A N -0.480 122.348 122.820 0.013 0.000 2.067 126 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 126 A C 1.698 179.280 177.584 -0.003 0.000 1.158 126 A CA 1.614 53.639 52.037 -0.021 0.000 0.661 126 A CB -0.342 18.658 19.000 -0.000 0.000 0.801 126 A HN 0.302 nan 8.150 nan 0.000 0.452 127 D N -0.223 120.187 120.400 0.017 0.000 2.289 127 D HA -0.050 4.590 4.640 -0.000 0.000 0.207 127 D C 1.507 177.802 176.300 -0.008 0.000 0.966 127 D CA 1.028 55.036 54.000 0.013 0.000 0.868 127 D CB -0.107 40.706 40.800 0.021 0.000 0.943 127 D HN 0.797 nan 8.370 nan 0.000 0.514 128 Q N -0.177 119.610 119.800 -0.022 0.000 2.412 128 Q HA 0.274 4.614 4.340 -0.000 0.000 0.298 128 Q C -0.704 175.275 176.000 -0.035 0.000 0.938 128 Q CA -0.067 55.719 55.803 -0.029 0.000 0.968 128 Q CB -0.235 28.480 28.738 -0.038 0.000 1.187 128 Q HN 0.002 nan 8.270 nan 0.000 0.421 129 C N 1.615 120.894 119.300 -0.035 0.000 2.599 129 C HA 0.363 4.822 4.460 -0.000 0.000 0.354 129 C C 0.130 175.097 174.990 -0.039 0.000 1.092 129 C CA -0.753 58.237 59.018 -0.048 0.000 1.280 129 C CB 1.614 29.307 27.740 -0.079 0.000 1.829 129 C HN 0.555 nan 8.230 nan 0.000 0.454 130 T N 0.038 114.573 114.554 -0.031 0.000 2.997 130 T HA 0.538 4.888 4.350 -0.000 0.000 0.311 130 T C 0.686 175.369 174.700 -0.029 0.000 1.079 130 T CA 0.507 62.593 62.100 -0.023 0.000 0.982 130 T CB 0.391 69.251 68.868 -0.014 0.000 1.032 130 T HN 1.858 nan 8.240 nan 0.000 0.581 131 G N 2.589 111.368 108.800 -0.034 0.000 2.734 131 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.277 131 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.277 131 G C -0.371 174.484 174.900 -0.075 0.000 1.099 131 G CA -0.455 44.620 45.100 -0.043 0.000 1.218 131 G HN 1.108 nan 8.290 nan 0.000 0.554 132 L N 0.651 121.809 121.223 -0.108 0.000 2.426 132 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 132 L C 1.379 178.125 176.870 -0.206 0.000 1.169 132 L CA 0.555 55.284 54.840 -0.186 0.000 0.836 132 L CB 0.998 42.900 42.059 -0.262 0.000 1.112 132 L HN 0.585 nan 8.230 nan 0.000 0.465 133 Q N 3.301 122.961 119.800 -0.233 0.000 1.879 133 Q HA 0.319 4.659 4.340 -0.000 0.000 0.214 133 Q C 0.435 176.240 176.000 -0.324 0.000 0.973 133 Q CA 1.134 56.810 55.803 -0.210 0.000 0.856 133 Q CB 0.033 28.680 28.738 -0.153 0.000 0.907 133 Q HN 0.977 nan 8.270 nan 0.000 0.436 134 G N -1.643 106.887 108.800 -0.452 0.000 2.650 134 G HA2 0.473 4.432 3.960 -0.000 0.000 0.310 134 G HA3 0.473 4.432 3.960 -0.000 0.000 0.310 134 G C -1.658 172.757 174.900 -0.808 0.000 1.270 134 G CA -0.831 43.902 45.100 -0.611 0.000 0.810 134 G HN 0.245 nan 8.290 nan 0.000 0.493 135 F N -0.360 119.518 119.950 -0.120 0.000 2.546 135 F HA 0.690 5.217 4.527 -0.000 0.000 0.320 135 F C 0.014 175.779 175.800 -0.059 0.000 1.076 135 F CA -0.849 57.097 58.000 -0.089 0.000 0.928 135 F CB 2.285 41.239 39.000 -0.078 0.000 1.189 135 F HN 0.080 nan 8.300 nan 0.000 0.465 136 L N 3.415 124.763 121.223 0.208 0.000 2.294 136 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 136 L C -0.944 176.024 176.870 0.164 0.000 1.015 136 L CA -0.860 54.068 54.840 0.146 0.000 0.831 136 L CB 1.401 43.610 42.059 0.249 0.000 1.217 136 L HN 0.333 nan 8.230 nan 0.000 0.420 137 V N 4.007 123.960 119.914 0.065 0.000 2.334 137 V HA 0.307 4.427 4.120 -0.000 0.000 0.267 137 V C -0.195 175.972 176.094 0.122 0.000 1.040 137 V CA -0.223 62.142 62.300 0.107 0.000 0.866 137 V CB 0.646 32.487 31.823 0.030 0.000 1.019 137 V HN 0.350 nan 8.190 nan 0.000 0.468 138 F N 5.772 125.779 119.950 0.094 0.000 2.410 138 F HA 0.647 5.174 4.527 -0.000 0.000 0.349 138 F C 0.531 176.481 175.800 0.250 0.000 1.117 138 F CA -0.172 57.906 58.000 0.129 0.000 1.104 138 F CB 0.851 39.777 39.000 -0.124 0.000 1.122 138 F HN 0.690 nan 8.300 nan 0.000 0.483 139 H N -0.778 118.434 119.070 0.237 0.000 3.060 139 H HA 0.354 4.910 4.556 -0.000 0.000 0.330 139 H C -1.651 173.776 175.328 0.164 0.000 1.305 139 H CA -1.238 54.923 56.048 0.189 0.000 1.209 139 H CB 0.692 30.567 29.762 0.189 0.000 1.913 139 H HN 0.428 nan 8.280 nan 0.000 0.534 140 S N 2.547 118.298 115.700 0.084 0.000 2.548 140 S HA 0.175 4.645 4.470 -0.000 0.000 0.277 140 S C 1.219 175.898 174.600 0.132 0.000 1.315 140 S CA -0.720 57.505 58.200 0.040 0.000 1.050 140 S CB 0.682 63.933 63.200 0.084 0.000 0.918 140 S HN 0.533 nan 8.310 nan 0.000 0.497 141 F N 2.078 121.998 119.950 -0.052 0.000 1.990 141 F HA 0.033 4.560 4.527 -0.000 0.000 0.294 141 F C 2.033 177.904 175.800 0.119 0.000 1.177 141 F CA 0.534 58.561 58.000 0.044 0.000 1.167 141 F CB -0.535 38.506 39.000 0.069 0.000 0.971 141 F HN 0.752 nan 8.300 nan 0.000 0.483 142 G N -0.506 108.452 108.800 0.265 0.000 2.634 142 G HA2 0.401 4.361 3.960 -0.000 0.000 0.255 142 G HA3 0.401 4.361 3.960 -0.000 0.000 0.255 142 G C -0.400 174.587 174.900 0.146 0.000 1.205 142 G CA 0.288 45.475 45.100 0.145 0.000 0.884 142 G HN 0.846 nan 8.290 nan 0.000 0.549 143 G N -1.416 107.455 108.800 0.119 0.000 2.690 143 G HA2 0.329 4.289 3.960 -0.000 0.000 0.686 143 G HA3 0.329 4.289 3.960 -0.000 0.000 0.686 143 G C 0.880 175.858 174.900 0.131 0.000 1.277 143 G CA 0.055 45.211 45.100 0.092 0.000 0.799 143 G HN 1.547 nan 8.290 nan 0.000 0.613 144 G N -0.460 108.389 108.800 0.081 0.000 2.547 144 G HA2 0.227 4.187 3.960 -0.000 0.000 0.214 144 G HA3 0.227 4.187 3.960 -0.000 0.000 0.214 144 G C 2.186 177.137 174.900 0.085 0.000 1.254 144 G CA 2.667 47.813 45.100 0.077 0.000 0.817 144 G HN 2.163 nan 8.290 nan 0.000 0.551 145 T N -0.209 114.374 114.554 0.049 0.000 2.746 145 T HA 0.034 4.384 4.350 -0.000 0.000 0.267 145 T C 2.457 177.249 174.700 0.154 0.000 1.039 145 T CA 2.041 64.174 62.100 0.055 0.000 1.142 145 T CB -0.910 67.939 68.868 -0.031 0.000 0.866 145 T HN 0.338 nan 8.240 nan 0.000 0.444 146 G N 1.278 110.183 108.800 0.174 0.000 2.505 146 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 146 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 146 G C 2.054 177.202 174.900 0.413 0.000 1.145 146 G CA 1.855 47.127 45.100 0.286 0.000 0.761 146 G HN 0.791 nan 8.290 nan 0.000 0.571 147 S N 0.131 116.048 115.700 0.363 0.000 2.371 147 S HA 0.170 4.640 4.470 -0.000 0.000 0.221 147 S C 2.465 177.269 174.600 0.340 0.000 1.036 147 S CA 1.344 59.815 58.200 0.452 0.000 0.965 147 S CB -0.614 62.880 63.200 0.489 0.000 0.845 147 S HN 0.441 nan 8.310 nan 0.000 0.475 148 G N 0.150 109.016 108.800 0.111 0.000 2.396 148 G HA2 0.052 4.012 3.960 -0.000 0.000 0.214 148 G HA3 0.052 4.012 3.960 -0.000 0.000 0.214 148 G C 1.240 175.995 174.900 -0.243 0.000 1.166 148 G CA 0.368 45.261 45.100 -0.346 0.000 0.793 148 G HN 0.480 nan 8.290 nan 0.000 0.533 149 F N 1.682 121.509 119.950 -0.204 0.000 2.118 149 F HA 0.001 4.528 4.527 -0.000 0.000 0.293 149 F C 2.997 178.682 175.800 -0.191 0.000 1.102 149 F CA 1.742 59.620 58.000 -0.203 0.000 1.247 149 F CB -0.160 38.772 39.000 -0.114 0.000 1.017 149 F HN 0.089 nan 8.300 nan 0.000 0.475 150 T N -0.553 113.969 114.554 -0.053 0.000 2.620 150 T HA -0.330 4.020 4.350 -0.000 0.000 0.267 150 T C 2.151 176.696 174.700 -0.258 0.000 1.044 150 T CA 1.869 63.839 62.100 -0.218 0.000 1.161 150 T CB -0.849 67.824 68.868 -0.326 0.000 0.862 150 T HN 0.320 nan 8.240 nan 0.000 0.438 151 S N 0.570 116.190 115.700 -0.133 0.000 2.359 151 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 151 S C 2.003 176.433 174.600 -0.283 0.000 1.038 151 S CA 1.479 59.644 58.200 -0.058 0.000 1.051 151 S CB -0.582 62.763 63.200 0.241 0.000 0.944 151 S HN 0.366 nan 8.310 nan 0.000 0.433 152 L N 1.601 122.447 121.223 -0.629 0.000 2.042 152 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 152 L C 2.247 178.774 176.870 -0.572 0.000 1.076 152 L CA 1.524 55.917 54.840 -0.745 0.000 0.749 152 L CB -0.540 40.981 42.059 -0.897 0.000 0.893 152 L HN 0.394 nan 8.230 nan 0.000 0.432 153 L N -1.253 119.568 121.223 -0.670 0.000 1.956 153 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 153 L C 2.623 179.259 176.870 -0.390 0.000 1.073 153 L CA 2.202 56.697 54.840 -0.576 0.000 0.762 153 L CB -0.438 41.289 42.059 -0.553 0.000 0.889 153 L HN 0.371 nan 8.230 nan 0.000 0.433 154 M N -0.585 118.825 119.600 -0.317 0.000 2.106 154 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 154 M C 2.032 178.115 176.300 -0.362 0.000 1.068 154 M CA 1.688 56.845 55.300 -0.238 0.000 1.100 154 M CB -1.226 31.309 32.600 -0.108 0.000 1.351 154 M HN 0.348 nan 8.290 nan 0.000 0.404 155 E N -0.279 119.656 120.200 -0.441 0.000 2.085 155 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 155 E C 2.221 178.557 176.600 -0.440 0.000 0.994 155 E CA 0.912 56.919 56.400 -0.655 0.000 0.801 155 E CB -0.303 29.207 29.700 -0.316 0.000 0.743 155 E HN 0.458 nan 8.360 nan 0.000 0.453 156 R N 0.535 120.839 120.500 -0.326 0.000 2.066 156 R HA 0.062 4.402 4.340 -0.000 0.000 0.224 156 R C 2.627 178.788 176.300 -0.231 0.000 1.122 156 R CA 0.385 56.332 56.100 -0.254 0.000 0.974 156 R CB -0.717 29.437 30.300 -0.243 0.000 0.871 156 R HN 0.179 nan 8.270 nan 0.000 0.435 157 L N 0.543 121.631 121.223 -0.226 0.000 2.081 157 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 157 L C 2.519 179.365 176.870 -0.040 0.000 1.080 157 L CA 1.350 56.114 54.840 -0.127 0.000 0.754 157 L CB -0.479 41.454 42.059 -0.210 0.000 0.893 157 L HN 0.123 nan 8.230 nan 0.000 0.433 158 S N -1.005 114.625 115.700 -0.117 0.000 2.387 158 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 158 S C 1.868 176.434 174.600 -0.058 0.000 1.035 158 S CA 1.419 59.579 58.200 -0.066 0.000 1.014 158 S CB -0.083 63.014 63.200 -0.172 0.000 0.836 158 S HN 0.220 nan 8.310 nan 0.000 0.466 159 V N 0.878 120.717 119.914 -0.126 0.000 2.379 159 V HA -0.057 4.063 4.120 -0.000 0.000 0.243 159 V C 1.805 177.806 176.094 -0.154 0.000 1.035 159 V CA 1.729 63.961 62.300 -0.114 0.000 1.035 159 V CB -0.702 31.049 31.823 -0.121 0.000 0.673 159 V HN 0.350 nan 8.190 nan 0.000 0.457 160 D N -1.525 118.712 120.400 -0.271 0.000 2.310 160 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 160 D C -0.120 175.777 176.300 -0.672 0.000 0.965 160 D CA 0.946 54.643 54.000 -0.505 0.000 0.879 160 D CB -0.005 40.374 40.800 -0.702 0.000 0.921 160 D HN 0.564 nan 8.370 nan 0.000 0.510 161 Y N -1.129 119.189 120.300 0.030 0.000 2.329 161 Y HA 0.425 4.975 4.550 -0.000 0.000 0.328 161 Y C 1.241 177.175 175.900 0.058 0.000 0.992 161 Y CA -1.168 56.981 58.100 0.081 0.000 1.151 161 Y CB 1.924 40.513 38.460 0.216 0.000 1.150 161 Y HN -0.201 nan 8.280 nan 0.000 0.450 162 G N 3.008 111.910 108.800 0.171 0.000 2.879 162 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.200 162 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.200 162 G C 1.162 176.115 174.900 0.088 0.000 1.437 162 G CA 0.836 45.994 45.100 0.096 0.000 0.835 162 G HN 0.620 nan 8.290 nan 0.000 0.640 163 K N 0.721 121.161 120.400 0.066 0.000 1.973 163 K HA 0.010 4.330 4.320 -0.000 0.000 0.210 163 K C 0.614 177.243 176.600 0.049 0.000 1.045 163 K CA 0.799 57.114 56.287 0.046 0.000 0.937 163 K CB -0.227 32.288 32.500 0.025 0.000 0.721 163 K HN 0.085 nan 8.250 nan 0.000 0.438 164 K N 2.781 123.202 120.400 0.036 0.000 2.587 164 K HA -0.145 4.175 4.320 -0.000 0.000 0.252 164 K C -0.004 176.615 176.600 0.030 0.000 1.092 164 K CA 0.730 57.012 56.287 -0.008 0.000 1.135 164 K CB -1.245 31.244 32.500 -0.018 0.000 0.921 164 K HN 0.393 nan 8.250 nan 0.000 0.504 165 S N 2.616 118.305 115.700 -0.019 0.000 2.614 165 S HA 0.379 4.849 4.470 -0.000 0.000 0.265 165 S C -0.076 174.532 174.600 0.014 0.000 1.303 165 S CA -0.547 57.650 58.200 -0.006 0.000 1.000 165 S CB 1.505 64.687 63.200 -0.031 0.000 0.935 165 S HN 0.467 nan 8.310 nan 0.000 0.551 166 K N 0.665 121.056 120.400 -0.014 0.000 2.507 166 K HA 0.480 4.800 4.320 -0.000 0.000 0.252 166 K C -1.840 174.672 176.600 -0.146 0.000 0.943 166 K CA -0.517 55.768 56.287 -0.004 0.000 0.808 166 K CB 1.578 34.098 32.500 0.032 0.000 1.142 166 K HN 0.383 nan 8.250 nan 0.000 0.426 167 L N 3.197 124.318 121.223 -0.171 0.000 2.287 167 L HA 0.270 4.610 4.340 -0.000 0.000 0.287 167 L C -0.082 176.604 176.870 -0.306 0.000 1.022 167 L CA -0.162 54.472 54.840 -0.343 0.000 0.814 167 L CB 1.362 43.184 42.059 -0.396 0.000 1.217 167 L HN 0.612 nan 8.230 nan 0.000 0.420 168 E N 3.181 123.155 120.200 -0.376 0.000 2.202 168 E HA 0.437 4.787 4.350 -0.000 0.000 0.272 168 E C -1.532 174.839 176.600 -0.382 0.000 0.951 168 E CA -0.575 55.700 56.400 -0.208 0.000 0.813 168 E CB 1.338 31.043 29.700 0.007 0.000 1.151 168 E HN 0.320 nan 8.360 nan 0.000 0.398 169 F N 1.868 121.687 119.950 -0.219 0.000 2.382 169 F HA 0.288 4.815 4.527 -0.000 0.000 0.361 169 F C -0.238 175.459 175.800 -0.173 0.000 1.109 169 F CA -0.542 57.352 58.000 -0.176 0.000 1.031 169 F CB 2.022 40.820 39.000 -0.337 0.000 1.234 169 F HN 0.315 nan 8.300 nan 0.000 0.445 170 S N 3.742 119.349 115.700 -0.156 0.000 2.541 170 S HA 0.573 5.043 4.470 -0.000 0.000 0.283 170 S C -0.261 174.118 174.600 -0.369 0.000 1.196 170 S CA -0.469 57.399 58.200 -0.553 0.000 1.062 170 S CB 1.173 63.666 63.200 -1.179 0.000 1.009 170 S HN 0.359 nan 8.310 nan 0.000 0.502 171 I N 3.337 123.729 120.570 -0.296 0.000 2.361 171 I HA 0.191 4.361 4.170 -0.000 0.000 0.282 171 I C -0.381 175.767 176.117 0.051 0.000 1.075 171 I CA -0.362 60.898 61.300 -0.066 0.000 1.205 171 I CB -0.053 37.951 38.000 0.006 0.000 1.406 171 I HN 0.609 nan 8.210 nan 0.000 0.481 172 Y N 9.396 129.668 120.300 -0.047 0.000 2.632 172 Y HA 0.232 4.782 4.550 -0.000 0.000 0.329 172 Y C -2.190 173.783 175.900 0.123 0.000 1.174 172 Y CA -1.567 56.634 58.100 0.168 0.000 1.469 172 Y CB 0.412 38.913 38.460 0.069 0.000 1.242 172 Y HN 0.357 nan 8.280 nan 0.000 0.540 173 P HA 0.439 nan 4.420 nan 0.000 0.292 173 P C -1.764 175.407 177.300 -0.215 0.000 1.283 173 P CA -0.555 62.445 63.100 -0.167 0.000 0.835 173 P CB 1.739 33.362 31.700 -0.129 0.000 1.017 174 A N 4.647 127.414 122.820 -0.088 0.000 2.353 174 A HA 0.579 4.899 4.320 -0.000 0.000 0.299 174 A C -1.770 175.756 177.584 -0.098 0.000 1.089 174 A CA -1.758 50.229 52.037 -0.083 0.000 0.736 174 A CB 0.787 19.767 19.000 -0.032 0.000 1.195 174 A HN 0.267 nan 8.150 nan 0.000 0.447 175 P HA -0.356 nan 4.420 nan 0.000 0.222 175 P C 1.377 178.604 177.300 -0.121 0.000 1.157 175 P CA 2.178 65.225 63.100 -0.087 0.000 0.905 175 P CB 0.086 31.747 31.700 -0.065 0.000 0.792 176 Q N -0.576 119.109 119.800 -0.192 0.000 1.993 176 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 176 Q C 1.414 177.252 176.000 -0.270 0.000 0.984 176 Q CA 1.314 56.950 55.803 -0.278 0.000 0.837 176 Q CB -1.240 27.195 28.738 -0.505 0.000 0.902 176 Q HN 0.184 nan 8.270 nan 0.000 0.423 177 V N 1.913 121.650 119.914 -0.294 0.000 2.180 177 V HA 0.283 4.403 4.120 -0.000 0.000 0.265 177 V C -0.392 175.658 176.094 -0.073 0.000 1.214 177 V CA -0.037 62.138 62.300 -0.209 0.000 1.130 177 V CB 0.466 32.122 31.823 -0.278 0.000 1.266 177 V HN 0.441 nan 8.190 nan 0.000 0.473 178 S N 2.659 118.326 115.700 -0.054 0.000 2.998 178 S HA 0.610 5.080 4.470 -0.000 0.000 0.307 178 S C 0.694 175.288 174.600 -0.010 0.000 1.063 178 S CA 0.478 58.679 58.200 0.002 0.000 0.895 178 S CB 2.307 65.489 63.200 -0.029 0.000 1.362 178 S HN 0.480 nan 8.310 nan 0.000 0.657 179 T N -0.530 114.014 114.554 -0.018 0.000 3.265 179 T HA 0.427 4.777 4.350 -0.000 0.000 0.263 179 T C -0.198 174.465 174.700 -0.062 0.000 0.862 179 T CA 0.528 62.608 62.100 -0.033 0.000 0.900 179 T CB -0.246 68.612 68.868 -0.016 0.000 1.260 179 T HN 0.840 nan 8.240 nan 0.000 0.547 180 A N 1.636 124.412 122.820 -0.073 0.000 2.320 180 A HA 0.598 4.918 4.320 -0.000 0.000 0.287 180 A C 1.393 178.885 177.584 -0.153 0.000 1.181 180 A CA -0.236 51.727 52.037 -0.123 0.000 0.831 180 A CB 0.537 19.470 19.000 -0.111 0.000 1.102 180 A HN 0.260 nan 8.150 nan 0.000 0.513 181 V N 3.465 123.240 119.914 -0.231 0.000 2.379 181 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 181 V C 2.325 178.197 176.094 -0.369 0.000 1.044 181 V CA 1.876 64.013 62.300 -0.272 0.000 1.036 181 V CB -0.740 30.889 31.823 -0.324 0.000 0.664 181 V HN 0.766 nan 8.190 nan 0.000 0.453 182 V N 0.274 119.877 119.914 -0.519 0.000 3.241 182 V HA -0.194 3.926 4.120 -0.000 0.000 0.269 182 V C 2.240 178.215 176.094 -0.198 0.000 1.151 182 V CA 1.901 63.903 62.300 -0.497 0.000 1.158 182 V CB -0.251 31.315 31.823 -0.429 0.000 0.764 182 V HN 0.650 nan 8.190 nan 0.000 0.508 183 E N 0.943 121.065 120.200 -0.130 0.000 2.110 183 E HA -0.250 4.100 4.350 -0.000 0.000 0.225 183 E C -0.065 176.559 176.600 0.040 0.000 1.063 183 E CA 3.064 59.446 56.400 -0.030 0.000 0.906 183 E CB -1.265 28.403 29.700 -0.053 0.000 0.795 183 E HN 0.516 nan 8.360 nan 0.000 0.479 184 P HA -0.235 nan 4.420 nan 0.000 0.216 184 P C 0.899 178.404 177.300 0.342 0.000 1.167 184 P CA 1.937 65.140 63.100 0.172 0.000 0.914 184 P CB -0.297 31.539 31.700 0.226 0.000 0.793 185 Y N -0.665 119.730 120.300 0.158 0.000 2.030 185 Y HA -0.330 4.220 4.550 -0.000 0.000 0.272 185 Y C 2.376 178.291 175.900 0.025 0.000 1.185 185 Y CA 0.848 59.025 58.100 0.128 0.000 1.120 185 Y CB -1.004 37.464 38.460 0.014 0.000 0.955 185 Y HN 0.027 nan 8.280 nan 0.000 0.495 186 N N -0.004 118.850 118.700 0.257 0.000 2.149 186 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 186 N C 1.833 177.384 175.510 0.068 0.000 1.019 186 N CA 1.598 54.767 53.050 0.199 0.000 0.857 186 N CB -0.544 38.105 38.487 0.269 0.000 0.997 186 N HN 0.305 nan 8.380 nan 0.000 0.426 187 S N 1.459 117.161 115.700 0.003 0.000 2.345 187 S HA 0.014 4.484 4.470 -0.000 0.000 0.220 187 S C 1.980 176.416 174.600 -0.273 0.000 1.031 187 S CA 0.655 58.723 58.200 -0.220 0.000 0.996 187 S CB -0.173 62.833 63.200 -0.324 0.000 0.882 187 S HN 0.228 nan 8.310 nan 0.000 0.445 188 I N 1.443 121.896 120.570 -0.195 0.000 2.614 188 I HA -0.028 4.142 4.170 -0.000 0.000 0.258 188 I C 2.082 178.001 176.117 -0.330 0.000 1.189 188 I CA 0.790 61.906 61.300 -0.307 0.000 1.462 188 I CB -1.124 36.587 38.000 -0.482 0.000 1.092 188 I HN 0.246 nan 8.210 nan 0.000 0.442 189 L N 0.259 121.283 121.223 -0.333 0.000 1.982 189 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 189 L C 2.755 179.385 176.870 -0.400 0.000 1.078 189 L CA 1.899 56.422 54.840 -0.529 0.000 0.749 189 L CB -0.654 40.859 42.059 -0.910 0.000 0.894 189 L HN 0.204 nan 8.230 nan 0.000 0.436 190 T N -1.704 112.703 114.554 -0.245 0.000 2.580 190 T HA -0.300 4.050 4.350 -0.000 0.000 0.265 190 T C 1.871 176.648 174.700 0.130 0.000 1.063 190 T CA 2.456 64.641 62.100 0.142 0.000 1.170 190 T CB -0.344 68.766 68.868 0.404 0.000 0.863 190 T HN 0.306 nan 8.240 nan 0.000 0.418 191 T N -0.091 114.524 114.554 0.100 0.000 2.837 191 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 191 T C 1.586 176.339 174.700 0.087 0.000 1.077 191 T CA 2.299 64.485 62.100 0.142 0.000 1.133 191 T CB -0.553 68.279 68.868 -0.059 0.000 0.830 191 T HN 0.707 nan 8.240 nan 0.000 0.512 192 H N 0.492 119.505 119.070 -0.095 0.000 2.306 192 H HA 0.058 4.614 4.556 -0.000 0.000 0.307 192 H C 2.362 177.670 175.328 -0.035 0.000 1.061 192 H CA 2.264 58.241 56.048 -0.118 0.000 1.359 192 H CB -0.690 28.950 29.762 -0.203 0.000 1.407 192 H HN 0.318 nan 8.280 nan 0.000 0.517 193 T N -1.606 112.755 114.554 -0.322 0.000 2.833 193 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 193 T C 2.042 176.736 174.700 -0.009 0.000 1.054 193 T CA 1.677 63.637 62.100 -0.233 0.000 1.135 193 T CB -0.726 68.168 68.868 0.043 0.000 0.869 193 T HN 0.342 nan 8.240 nan 0.000 0.466 194 T N 1.834 116.440 114.554 0.088 0.000 2.942 194 T HA 0.171 4.521 4.350 -0.000 0.000 0.265 194 T C 1.849 176.645 174.700 0.160 0.000 1.062 194 T CA 0.733 62.938 62.100 0.174 0.000 1.139 194 T CB -0.391 68.623 68.868 0.244 0.000 0.883 194 T HN 0.538 nan 8.240 nan 0.000 0.468 195 L N 0.958 122.273 121.223 0.152 0.000 2.291 195 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 195 L C 1.793 178.754 176.870 0.151 0.000 1.120 195 L CA 1.495 56.487 54.840 0.254 0.000 0.799 195 L CB -0.438 41.774 42.059 0.256 0.000 0.925 195 L HN 0.261 nan 8.230 nan 0.000 0.446 196 E N -1.521 118.630 120.200 -0.082 0.000 2.489 196 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 196 E C 0.739 177.202 176.600 -0.228 0.000 1.057 196 E CA 0.493 56.787 56.400 -0.178 0.000 0.866 196 E CB -0.252 29.286 29.700 -0.269 0.000 0.916 196 E HN 0.683 nan 8.360 nan 0.000 0.500 197 H N -0.555 118.541 119.070 0.044 0.000 2.755 197 H HA 0.299 4.855 4.556 -0.000 0.000 0.273 197 H C -0.030 175.285 175.328 -0.022 0.000 1.055 197 H CA -0.323 55.729 56.048 0.008 0.000 1.191 197 H CB 1.032 30.787 29.762 -0.013 0.000 1.536 197 H HN -0.024 nan 8.280 nan 0.000 0.529 198 S N -0.657 115.066 115.700 0.037 0.000 2.664 198 S HA 0.165 4.635 4.470 -0.000 0.000 0.304 198 S C 0.281 174.683 174.600 -0.330 0.000 1.099 198 S CA -0.681 57.417 58.200 -0.170 0.000 1.003 198 S CB 1.582 64.627 63.200 -0.258 0.000 1.092 198 S HN 0.265 nan 8.310 nan 0.000 0.525 199 D N -0.142 119.981 120.400 -0.462 0.000 2.929 199 D HA 0.193 4.833 4.640 -0.000 0.000 0.291 199 D C -0.009 176.004 176.300 -0.479 0.000 1.086 199 D CA 0.461 54.258 54.000 -0.338 0.000 0.971 199 D CB 1.024 41.720 40.800 -0.174 0.000 1.275 199 D HN 0.510 nan 8.370 nan 0.000 0.469 200 C N 0.793 119.732 119.300 -0.602 0.000 2.880 200 C HA 0.792 5.252 4.460 -0.000 0.000 0.320 200 C C -1.636 172.859 174.990 -0.824 0.000 1.176 200 C CA -0.323 58.316 59.018 -0.632 0.000 1.390 200 C CB 0.984 28.447 27.740 -0.462 0.000 1.846 200 C HN 0.256 nan 8.230 nan 0.000 0.478 201 A N 4.425 126.739 122.820 -0.843 0.000 2.499 201 A HA 0.708 5.028 4.320 -0.000 0.000 0.280 201 A C -1.035 176.232 177.584 -0.528 0.000 1.135 201 A CA -0.293 51.325 52.037 -0.699 0.000 0.744 201 A CB 0.296 18.998 19.000 -0.496 0.000 1.213 201 A HN 0.822 nan 8.150 nan 0.000 0.434 202 F N 2.749 122.447 119.950 -0.421 0.000 2.438 202 F HA 0.332 4.859 4.527 -0.000 0.000 0.360 202 F C 0.855 176.560 175.800 -0.159 0.000 1.118 202 F CA 0.060 57.888 58.000 -0.288 0.000 1.164 202 F CB 0.885 39.608 39.000 -0.462 0.000 1.131 202 F HN 0.465 nan 8.300 nan 0.000 0.527 203 M N 3.206 122.869 119.600 0.104 0.000 2.250 203 M HA 0.388 4.868 4.480 -0.000 0.000 0.344 203 M C -0.796 175.510 176.300 0.010 0.000 1.150 203 M CA -0.333 54.946 55.300 -0.035 0.000 1.147 203 M CB 1.217 33.745 32.600 -0.119 0.000 1.498 203 M HN 0.222 nan 8.290 nan 0.000 0.461 204 V N 2.436 122.348 119.914 -0.003 0.000 2.419 204 V HA 0.152 4.272 4.120 -0.000 0.000 0.287 204 V C -0.776 175.368 176.094 0.083 0.000 1.017 204 V CA -0.896 61.434 62.300 0.051 0.000 0.844 204 V CB 1.512 33.390 31.823 0.092 0.000 1.011 204 V HN 0.694 nan 8.190 nan 0.000 0.429 205 D N 3.815 124.263 120.400 0.079 0.000 2.359 205 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 205 D C 1.253 177.650 176.300 0.162 0.000 1.264 205 D CA 0.516 54.626 54.000 0.183 0.000 0.911 205 D CB 0.396 41.254 40.800 0.098 0.000 1.056 205 D HN 0.555 nan 8.370 nan 0.000 0.499 206 N N 2.840 121.640 118.700 0.167 0.000 2.096 206 N HA -0.264 4.476 4.740 -0.000 0.000 0.195 206 N C 1.383 176.979 175.510 0.143 0.000 1.017 206 N CA 1.092 54.226 53.050 0.140 0.000 0.870 206 N CB 0.134 38.693 38.487 0.120 0.000 1.024 206 N HN 0.626 nan 8.380 nan 0.000 0.434 207 E N 0.574 120.850 120.200 0.126 0.000 2.085 207 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 207 E C 1.841 178.543 176.600 0.169 0.000 0.994 207 E CA 1.080 57.552 56.400 0.120 0.000 0.801 207 E CB -0.055 29.698 29.700 0.088 0.000 0.743 207 E HN 0.397 nan 8.360 nan 0.000 0.453 208 A N 0.878 123.773 122.820 0.126 0.000 2.015 208 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 208 A C 2.013 179.654 177.584 0.095 0.000 1.163 208 A CA 0.927 53.019 52.037 0.092 0.000 0.646 208 A CB -0.254 18.775 19.000 0.049 0.000 0.806 208 A HN 0.295 nan 8.150 nan 0.000 0.448 209 I N -1.954 118.686 120.570 0.116 0.000 2.400 209 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 209 I C 2.298 178.483 176.117 0.114 0.000 1.109 209 I CA 1.002 62.360 61.300 0.097 0.000 1.425 209 I CB -1.592 36.465 38.000 0.095 0.000 1.094 209 I HN 0.564 nan 8.210 nan 0.000 0.425 210 Y N 2.252 122.567 120.300 0.024 0.000 2.315 210 Y HA -0.289 4.261 4.550 -0.000 0.000 0.288 210 Y C 2.101 178.005 175.900 0.007 0.000 1.154 210 Y CA 1.876 59.981 58.100 0.009 0.000 1.229 210 Y CB -0.151 38.312 38.460 0.005 0.000 0.980 210 Y HN 0.167 nan 8.280 nan 0.000 0.540 211 D N 0.066 120.531 120.400 0.108 0.000 2.103 211 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 211 D C 2.263 178.538 176.300 -0.042 0.000 0.978 211 D CA 1.636 55.652 54.000 0.027 0.000 0.829 211 D CB -0.244 40.606 40.800 0.084 0.000 0.981 211 D HN 0.405 nan 8.370 nan 0.000 0.464 212 I N 0.429 120.994 120.570 -0.009 0.000 2.151 212 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 212 I C 2.138 178.227 176.117 -0.046 0.000 1.080 212 I CA 0.908 62.200 61.300 -0.012 0.000 1.339 212 I CB -0.316 37.693 38.000 0.015 0.000 1.039 212 I HN 0.197 nan 8.210 nan 0.000 0.409 213 C N 0.158 119.410 119.300 -0.080 0.000 2.435 213 C HA -0.078 4.382 4.460 -0.000 0.000 0.279 213 C C 2.785 177.690 174.990 -0.142 0.000 1.321 213 C CA 0.349 59.306 59.018 -0.102 0.000 1.752 213 C CB -1.279 26.390 27.740 -0.118 0.000 1.959 213 C HN 0.421 nan 8.230 nan 0.000 0.500 214 R N 0.281 120.652 120.500 -0.215 0.000 2.148 214 R HA -0.017 4.322 4.340 -0.000 0.000 0.223 214 R C 2.381 178.614 176.300 -0.112 0.000 1.088 214 R CA 0.746 56.717 56.100 -0.215 0.000 0.985 214 R CB -0.190 29.911 30.300 -0.331 0.000 0.880 214 R HN 0.564 nan 8.270 nan 0.000 0.451 215 R N 0.028 120.480 120.500 -0.080 0.000 2.103 215 R HA 0.091 4.431 4.340 -0.000 0.000 0.212 215 R C 1.378 177.661 176.300 -0.028 0.000 1.107 215 R CA 0.532 56.606 56.100 -0.042 0.000 1.025 215 R CB 0.303 30.587 30.300 -0.026 0.000 0.929 215 R HN 0.156 nan 8.270 nan 0.000 0.456 216 N N -0.098 118.586 118.700 -0.027 0.000 2.356 216 N HA -0.008 4.732 4.740 -0.000 0.000 0.178 216 N C 0.703 176.207 175.510 -0.011 0.000 1.075 216 N CA 0.542 53.586 53.050 -0.009 0.000 0.889 216 N CB 0.735 39.224 38.487 0.003 0.000 0.999 216 N HN 0.125 nan 8.380 nan 0.000 0.464 217 L N 0.298 121.504 121.223 -0.027 0.000 2.817 217 L HA 0.197 4.537 4.340 -0.000 0.000 0.248 217 L C 0.228 177.079 176.870 -0.032 0.000 1.133 217 L CA 0.378 55.203 54.840 -0.026 0.000 0.935 217 L CB 0.242 42.282 42.059 -0.032 0.000 1.266 217 L HN -0.118 nan 8.230 nan 0.000 0.535 218 D N -0.105 120.272 120.400 -0.038 0.000 3.076 218 D HA -0.190 4.450 4.640 -0.000 0.000 0.218 218 D C 0.101 176.373 176.300 -0.047 0.000 1.156 218 D CA 0.471 54.449 54.000 -0.037 0.000 0.921 218 D CB -0.469 40.319 40.800 -0.020 0.000 1.113 218 D HN 0.016 nan 8.370 nan 0.000 0.418 219 I N 1.258 121.788 120.570 -0.065 0.000 2.471 219 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 219 I C 1.907 177.970 176.117 -0.089 0.000 1.079 219 I CA 0.126 61.383 61.300 -0.071 0.000 1.398 219 I CB 0.923 38.875 38.000 -0.079 0.000 1.403 219 I HN 0.029 nan 8.210 nan 0.000 0.530 220 E N 5.775 125.938 120.200 -0.062 0.000 1.996 220 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 220 E C 0.867 177.428 176.600 -0.065 0.000 1.002 220 E CA 1.488 57.856 56.400 -0.054 0.000 0.840 220 E CB 0.197 29.880 29.700 -0.028 0.000 0.786 220 E HN 0.655 nan 8.360 nan 0.000 0.469 221 R N 2.396 122.874 120.500 -0.036 0.000 2.363 221 R HA 0.298 4.638 4.340 -0.000 0.000 0.297 221 R C -2.505 173.793 176.300 -0.004 0.000 1.208 221 R CA -1.545 54.556 56.100 0.002 0.000 1.121 221 R CB -0.211 30.116 30.300 0.045 0.000 1.124 221 R HN 0.138 nan 8.270 nan 0.000 0.561 222 P HA 0.178 nan 4.420 nan 0.000 0.271 222 P C -0.290 177.001 177.300 -0.015 0.000 1.216 222 P CA 0.148 63.226 63.100 -0.037 0.000 0.776 222 P CB 1.107 32.755 31.700 -0.086 0.000 0.881 223 T N 1.709 116.248 114.554 -0.026 0.000 2.732 223 T HA 0.081 4.431 4.350 -0.000 0.000 0.287 223 T C 1.188 175.877 174.700 -0.019 0.000 0.993 223 T CA 0.034 62.109 62.100 -0.043 0.000 0.966 223 T CB 0.195 69.065 68.868 0.003 0.000 1.047 223 T HN 0.328 nan 8.240 nan 0.000 0.527 224 Y N 0.798 121.111 120.300 0.022 0.000 2.163 224 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 224 Y C 3.193 179.095 175.900 0.004 0.000 1.136 224 Y CA 1.200 59.309 58.100 0.015 0.000 1.147 224 Y CB -0.301 38.161 38.460 0.002 0.000 0.987 224 Y HN 0.748 nan 8.280 nan 0.000 0.509 225 T N -2.784 111.871 114.554 0.168 0.000 3.072 225 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 225 T C 1.202 175.934 174.700 0.053 0.000 1.127 225 T CA 1.202 63.352 62.100 0.083 0.000 1.107 225 T CB -0.478 68.421 68.868 0.053 0.000 0.910 225 T HN 0.325 nan 8.240 nan 0.000 0.513 226 N N 0.481 119.213 118.700 0.054 0.000 2.109 226 N HA 0.084 4.824 4.740 -0.000 0.000 0.188 226 N C 1.396 176.928 175.510 0.036 0.000 1.034 226 N CA 0.683 53.750 53.050 0.028 0.000 0.846 226 N CB -0.205 38.288 38.487 0.010 0.000 1.010 226 N HN 0.114 nan 8.380 nan 0.000 0.425 227 L N 1.250 122.518 121.223 0.075 0.000 2.141 227 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 227 L C 1.662 178.568 176.870 0.059 0.000 1.094 227 L CA 1.337 56.229 54.840 0.087 0.000 0.763 227 L CB -0.614 41.545 42.059 0.166 0.000 0.908 227 L HN 0.276 nan 8.230 nan 0.000 0.437 228 N N -0.639 118.096 118.700 0.058 0.000 2.250 228 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 228 N C 1.905 177.401 175.510 -0.024 0.000 1.017 228 N CA 0.625 53.683 53.050 0.014 0.000 0.866 228 N CB -0.147 38.344 38.487 0.006 0.000 0.985 228 N HN 0.313 nan 8.380 nan 0.000 0.429 229 R N 0.507 120.997 120.500 -0.016 0.000 2.117 229 R HA -0.071 4.269 4.340 -0.000 0.000 0.243 229 R C 1.907 178.167 176.300 -0.067 0.000 1.143 229 R CA 0.732 56.810 56.100 -0.036 0.000 0.968 229 R CB -0.195 30.093 30.300 -0.021 0.000 0.863 229 R HN 0.167 nan 8.270 nan 0.000 0.444 230 L N 0.742 121.931 121.223 -0.057 0.000 2.044 230 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 230 L C 2.086 178.882 176.870 -0.124 0.000 1.075 230 L CA 1.620 56.408 54.840 -0.086 0.000 0.747 230 L CB -0.545 41.491 42.059 -0.039 0.000 0.903 230 L HN 0.174 nan 8.230 nan 0.000 0.435 231 I N -0.602 119.922 120.570 -0.076 0.000 2.315 231 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 231 I C 2.548 178.589 176.117 -0.126 0.000 1.117 231 I CA 1.017 62.273 61.300 -0.073 0.000 1.404 231 I CB -0.809 37.182 38.000 -0.015 0.000 1.071 231 I HN 0.277 nan 8.210 nan 0.000 0.419 232 G N 0.199 108.916 108.800 -0.137 0.000 2.469 232 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 232 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 232 G C 1.599 176.386 174.900 -0.189 0.000 1.150 232 G CA 0.864 45.856 45.100 -0.181 0.000 0.763 232 G HN 0.304 nan 8.290 nan 0.000 0.561 233 Q N -0.254 119.416 119.800 -0.217 0.000 2.119 233 Q HA 0.106 4.446 4.340 -0.000 0.000 0.201 233 Q C 2.406 178.163 176.000 -0.404 0.000 0.972 233 Q CA 0.940 56.559 55.803 -0.308 0.000 0.847 233 Q CB -0.190 28.292 28.738 -0.425 0.000 0.903 233 Q HN 0.587 nan 8.270 nan 0.000 0.433 234 I N -1.428 118.918 120.570 -0.373 0.000 2.235 234 I HA -0.202 3.968 4.170 -0.000 0.000 0.241 234 I C 1.922 177.980 176.117 -0.099 0.000 1.085 234 I CA 0.451 61.583 61.300 -0.279 0.000 1.378 234 I CB -0.120 37.771 38.000 -0.182 0.000 1.076 234 I HN 0.012 nan 8.210 nan 0.000 0.415 235 V N 0.232 120.097 119.914 -0.083 0.000 2.252 235 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 235 V C 2.565 178.686 176.094 0.045 0.000 1.056 235 V CA 2.374 64.650 62.300 -0.040 0.000 1.022 235 V CB -0.811 30.895 31.823 -0.196 0.000 0.641 235 V HN 0.594 nan 8.190 nan 0.000 0.445 236 S N -1.331 114.386 115.700 0.028 0.000 2.500 236 S HA -0.166 4.304 4.470 -0.000 0.000 0.239 236 S C 1.963 176.635 174.600 0.119 0.000 0.989 236 S CA 1.725 60.010 58.200 0.142 0.000 0.951 236 S CB -0.280 62.994 63.200 0.123 0.000 0.759 236 S HN 0.511 nan 8.310 nan 0.000 0.523 237 S N -0.365 115.387 115.700 0.087 0.000 2.492 237 S HA 0.356 4.826 4.470 -0.000 0.000 0.218 237 S C 1.470 176.159 174.600 0.148 0.000 1.016 237 S CA 0.000 58.283 58.200 0.138 0.000 0.916 237 S CB -0.199 63.127 63.200 0.211 0.000 0.791 237 S HN 0.610 nan 8.310 nan 0.000 0.513 238 I N 1.487 122.143 120.570 0.145 0.000 2.339 238 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 238 I C 2.644 178.980 176.117 0.365 0.000 1.096 238 I CA 1.625 63.060 61.300 0.225 0.000 1.408 238 I CB -0.567 37.494 38.000 0.103 0.000 1.092 238 I HN 0.402 nan 8.210 nan 0.000 0.423 239 T N -0.611 114.114 114.554 0.285 0.000 2.995 239 T HA 0.007 4.357 4.350 -0.000 0.000 0.269 239 T C 2.009 176.798 174.700 0.148 0.000 1.091 239 T CA 0.722 62.970 62.100 0.246 0.000 1.128 239 T CB -0.395 68.525 68.868 0.087 0.000 0.891 239 T HN 0.301 nan 8.240 nan 0.000 0.492 240 A N 2.660 125.567 122.820 0.145 0.000 1.935 240 A HA -0.272 4.048 4.320 -0.000 0.000 0.224 240 A C 2.663 180.397 177.584 0.251 0.000 1.324 240 A CA 3.078 55.243 52.037 0.213 0.000 0.686 240 A CB -1.644 17.494 19.000 0.230 0.000 0.837 240 A HN 0.715 nan 8.150 nan 0.000 0.481 241 S N 0.242 116.075 115.700 0.221 0.000 2.380 241 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 241 S C 1.435 176.154 174.600 0.197 0.000 1.043 241 S CA 1.902 60.214 58.200 0.187 0.000 1.038 241 S CB -0.714 62.566 63.200 0.134 0.000 0.872 241 S HN 0.668 nan 8.310 nan 0.000 0.456 242 L N -0.435 120.922 121.223 0.222 0.000 2.628 242 L HA 0.398 4.738 4.340 -0.000 0.000 0.229 242 L C 1.929 178.905 176.870 0.176 0.000 1.137 242 L CA 0.208 55.179 54.840 0.218 0.000 0.909 242 L CB -0.301 41.935 42.059 0.294 0.000 1.137 242 L HN 0.031 nan 8.230 nan 0.000 0.470 243 R N -0.782 119.766 120.500 0.080 0.000 2.191 243 R HA 0.271 4.611 4.340 -0.000 0.000 0.196 243 R C 1.444 177.671 176.300 -0.122 0.000 0.991 243 R CA 0.559 56.609 56.100 -0.082 0.000 1.075 243 R CB -0.084 30.014 30.300 -0.337 0.000 1.040 243 R HN 0.269 nan 8.270 nan 0.000 0.526 244 F N 1.218 121.272 119.950 0.173 0.000 2.619 244 F HA 0.087 4.614 4.527 -0.000 0.000 0.293 244 F C -0.071 175.785 175.800 0.094 0.000 1.119 244 F CA 0.061 58.146 58.000 0.142 0.000 1.445 244 F CB 0.102 39.165 39.000 0.104 0.000 1.119 244 F HN 0.002 nan 8.300 nan 0.000 0.573 245 D N 0.680 121.223 120.400 0.237 0.000 4.353 245 D HA -0.034 4.606 4.640 -0.000 0.000 0.242 245 D C -0.416 175.971 176.300 0.145 0.000 1.063 245 D CA 0.924 55.019 54.000 0.159 0.000 1.224 245 D CB -0.861 40.008 40.800 0.114 0.000 0.831 245 D HN 0.457 nan 8.370 nan 0.000 0.405 246 G N 1.937 110.809 108.800 0.120 0.000 2.687 246 G HA2 0.809 4.769 3.960 -0.000 0.000 0.301 246 G HA3 0.809 4.769 3.960 -0.000 0.000 0.301 246 G C 0.157 175.080 174.900 0.039 0.000 1.416 246 G CA -0.051 45.088 45.100 0.064 0.000 1.005 246 G HN 0.997 nan 8.290 nan 0.000 0.509 247 A N 2.864 125.698 122.820 0.022 0.000 2.642 247 A HA 0.444 4.764 4.320 -0.000 0.000 0.228 247 A C 0.883 178.469 177.584 0.003 0.000 1.045 247 A CA 0.848 52.894 52.037 0.014 0.000 0.760 247 A CB -0.060 18.945 19.000 0.009 0.000 0.958 247 A HN 2.475 nan 8.150 nan 0.000 0.505 248 L N 1.548 122.769 121.223 -0.004 0.000 2.344 248 L HA -0.207 4.133 4.340 -0.000 0.000 0.542 248 L C 0.030 176.864 176.870 -0.061 0.000 1.001 248 L CA 1.543 56.365 54.840 -0.029 0.000 1.242 248 L CB -2.334 39.713 42.059 -0.020 0.000 1.749 248 L HN 1.472 nan 8.230 nan 0.000 0.902 249 N N 1.212 119.841 118.700 -0.118 0.000 2.754 249 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 249 N C 0.962 176.476 175.510 0.007 0.000 1.093 249 N CA 0.447 53.386 53.050 -0.185 0.000 0.699 249 N CB -1.161 37.000 38.487 -0.542 0.000 1.016 249 N HN 0.445 nan 8.380 nan 0.000 0.552 250 V N -0.264 119.669 119.914 0.032 0.000 2.828 250 V HA -0.186 3.934 4.120 -0.000 0.000 0.260 250 V C 0.819 176.973 176.094 0.099 0.000 1.101 250 V CA 2.271 64.614 62.300 0.072 0.000 1.123 250 V CB -0.608 31.245 31.823 0.050 0.000 0.704 250 V HN 0.679 nan 8.190 nan 0.000 0.493 251 D N -4.138 116.326 120.400 0.107 0.000 2.654 251 D HA 0.223 4.863 4.640 -0.000 0.000 0.231 251 D C 0.361 176.767 176.300 0.177 0.000 1.239 251 D CA -0.731 53.340 54.000 0.117 0.000 0.790 251 D CB 0.634 41.472 40.800 0.063 0.000 1.480 251 D HN -0.165 nan 8.370 nan 0.000 0.442 252 L N 0.263 121.589 121.223 0.172 0.000 2.191 252 L HA -0.116 4.223 4.340 -0.000 0.000 0.212 252 L C 1.727 178.704 176.870 0.179 0.000 1.103 252 L CA 1.616 56.588 54.840 0.221 0.000 0.769 252 L CB -0.738 41.359 42.059 0.064 0.000 0.908 252 L HN 0.641 nan 8.230 nan 0.000 0.438 253 T N -1.128 113.485 114.554 0.097 0.000 2.746 253 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 253 T C 1.704 176.451 174.700 0.078 0.000 1.039 253 T CA 1.496 63.635 62.100 0.066 0.000 1.142 253 T CB -0.172 68.716 68.868 0.034 0.000 0.866 253 T HN 0.374 nan 8.240 nan 0.000 0.444 254 E N 0.101 120.343 120.200 0.071 0.000 2.160 254 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 254 E C 1.716 178.324 176.600 0.013 0.000 0.991 254 E CA 0.813 57.226 56.400 0.021 0.000 0.810 254 E CB -0.291 29.396 29.700 -0.021 0.000 0.742 254 E HN 0.446 nan 8.360 nan 0.000 0.466 255 F N 1.425 121.394 119.950 0.032 0.000 2.120 255 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 255 F C 2.636 178.437 175.800 0.001 0.000 1.095 255 F CA 2.138 60.160 58.000 0.036 0.000 1.249 255 F CB -0.318 38.697 39.000 0.025 0.000 0.995 255 F HN 0.205 nan 8.300 nan 0.000 0.480 256 Q N -1.264 118.642 119.800 0.176 0.000 2.163 256 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 256 Q C 1.968 178.003 176.000 0.058 0.000 0.954 256 Q CA 1.696 57.548 55.803 0.082 0.000 0.851 256 Q CB -0.478 28.281 28.738 0.035 0.000 0.928 256 Q HN 0.226 nan 8.270 nan 0.000 0.459 257 T N 1.224 115.805 114.554 0.045 0.000 2.833 257 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 257 T C 1.232 175.946 174.700 0.024 0.000 1.054 257 T CA 1.746 63.859 62.100 0.021 0.000 1.135 257 T CB -0.208 68.667 68.868 0.012 0.000 0.869 257 T HN 0.498 nan 8.240 nan 0.000 0.466 258 N N -0.121 118.598 118.700 0.031 0.000 2.290 258 N HA 0.183 4.923 4.740 -0.000 0.000 0.179 258 N C 1.641 177.200 175.510 0.081 0.000 1.016 258 N CA 0.581 53.656 53.050 0.041 0.000 0.871 258 N CB 0.149 38.643 38.487 0.011 0.000 0.987 258 N HN 0.256 nan 8.380 nan 0.000 0.431 259 L N 0.584 121.866 121.223 0.098 0.000 2.357 259 L HA 0.184 4.524 4.340 -0.000 0.000 0.211 259 L C 0.375 177.323 176.870 0.130 0.000 1.075 259 L CA 0.118 55.039 54.840 0.135 0.000 0.830 259 L CB 0.386 42.544 42.059 0.165 0.000 0.996 259 L HN 0.036 nan 8.230 nan 0.000 0.467 260 V N -2.777 117.194 119.914 0.094 0.000 2.313 260 V HA 0.362 4.482 4.120 -0.000 0.000 0.278 260 V C -2.058 174.062 176.094 0.043 0.000 1.017 260 V CA -1.390 60.963 62.300 0.089 0.000 0.823 260 V CB 0.983 32.853 31.823 0.077 0.000 1.010 260 V HN -0.040 nan 8.190 nan 0.000 0.443 261 P HA 0.172 nan 4.420 nan 0.000 0.224 261 P C -0.416 176.659 177.300 -0.375 0.000 1.157 261 P CA 0.879 63.901 63.100 -0.129 0.000 0.799 261 P CB 0.076 31.792 31.700 0.028 0.000 0.809 262 Y N -1.833 118.471 120.300 0.006 0.000 2.446 262 Y HA 0.295 4.845 4.550 -0.000 0.000 0.345 262 Y C -1.458 174.409 175.900 -0.055 0.000 0.984 262 Y CA -2.490 55.583 58.100 -0.044 0.000 1.058 262 Y CB 1.448 39.868 38.460 -0.067 0.000 1.220 262 Y HN -0.222 nan 8.280 nan 0.000 0.455 263 P HA -0.211 nan 4.420 nan 0.000 0.216 263 P C 1.066 178.341 177.300 -0.041 0.000 1.157 263 P CA 1.957 65.084 63.100 0.045 0.000 0.880 263 P CB 0.329 32.051 31.700 0.037 0.000 0.791 264 R N -0.714 119.727 120.500 -0.098 0.000 2.065 264 R HA 0.034 4.374 4.340 -0.000 0.000 0.224 264 R C 0.893 176.981 176.300 -0.354 0.000 1.161 264 R CA 0.397 56.347 56.100 -0.249 0.000 0.923 264 R CB -1.293 28.905 30.300 -0.170 0.000 0.822 264 R HN 0.080 nan 8.270 nan 0.000 0.437 265 I N 2.622 123.085 120.570 -0.177 0.000 3.579 265 I HA -0.202 3.968 4.170 -0.000 0.000 0.297 265 I C 0.930 177.069 176.117 0.036 0.000 1.205 265 I CA 1.060 62.337 61.300 -0.038 0.000 1.575 265 I CB -0.489 37.436 38.000 -0.125 0.000 1.575 265 I HN 0.269 nan 8.210 nan 0.000 0.709 266 H N 3.586 122.656 119.070 -0.000 0.000 2.520 266 H HA 0.191 4.747 4.556 -0.000 0.000 0.279 266 H C 0.107 175.266 175.328 -0.283 0.000 0.990 266 H CA -0.108 55.698 56.048 -0.403 0.000 1.288 266 H CB 0.193 29.319 29.762 -1.060 0.000 1.446 266 H HN 0.336 nan 8.280 nan 0.000 0.538 267 F N 3.248 123.404 119.950 0.344 0.000 2.405 267 F HA 0.243 4.770 4.527 -0.000 0.000 0.358 267 F C -2.227 173.688 175.800 0.192 0.000 1.151 267 F CA -3.171 54.987 58.000 0.262 0.000 1.161 267 F CB 0.172 39.400 39.000 0.380 0.000 1.245 267 F HN -0.010 nan 8.300 nan 0.000 0.545 268 P HA 0.235 nan 4.420 nan 0.000 0.281 268 P C -0.955 176.489 177.300 0.240 0.000 1.264 268 P CA -0.628 62.623 63.100 0.251 0.000 0.824 268 P CB 1.679 33.566 31.700 0.311 0.000 1.092 269 L N 1.163 122.484 121.223 0.162 0.000 2.296 269 L HA 0.689 5.029 4.340 -0.000 0.000 0.286 269 L C -0.490 176.430 176.870 0.084 0.000 1.023 269 L CA -0.665 54.223 54.840 0.080 0.000 0.812 269 L CB 1.040 43.096 42.059 -0.005 0.000 1.223 269 L HN 0.444 nan 8.230 nan 0.000 0.421 270 A N 3.472 126.324 122.820 0.053 0.000 2.282 270 A HA 0.866 5.186 4.320 -0.000 0.000 0.319 270 A C -0.522 177.060 177.584 -0.003 0.000 1.121 270 A CA -0.341 51.703 52.037 0.011 0.000 0.836 270 A CB 1.111 20.085 19.000 -0.044 0.000 1.146 270 A HN 0.746 nan 8.150 nan 0.000 0.494 271 T N 0.651 115.200 114.554 -0.010 0.000 3.293 271 T HA 0.373 4.723 4.350 -0.000 0.000 0.320 271 T C -1.325 173.387 174.700 0.019 0.000 0.995 271 T CA -0.183 61.907 62.100 -0.016 0.000 1.041 271 T CB 0.387 69.198 68.868 -0.094 0.000 1.058 271 T HN 0.526 nan 8.240 nan 0.000 0.453 272 Y N 2.609 122.867 120.300 -0.071 0.000 2.334 272 Y HA 0.673 5.223 4.550 -0.000 0.000 0.328 272 Y C 0.942 176.802 175.900 -0.066 0.000 1.130 272 Y CA -0.447 57.611 58.100 -0.069 0.000 1.163 272 Y CB 1.066 39.498 38.460 -0.048 0.000 1.207 272 Y HN 0.811 nan 8.280 nan 0.000 0.471 273 A N 5.209 127.591 122.820 -0.730 0.000 1.861 273 A HA 0.180 4.500 4.320 -0.000 0.000 0.214 273 A C -1.862 175.537 177.584 -0.307 0.000 1.322 273 A CA 0.378 52.133 52.037 -0.471 0.000 0.601 273 A CB -1.575 17.129 19.000 -0.493 0.000 0.966 273 A HN 0.646 nan 8.150 nan 0.000 0.471 274 P HA 0.348 nan 4.420 nan 0.000 0.238 274 P C -0.874 176.421 177.300 -0.008 0.000 1.758 274 P CA -0.364 62.664 63.100 -0.119 0.000 1.142 274 P CB 0.566 32.206 31.700 -0.100 0.000 1.722 275 V N 2.244 122.191 119.914 0.056 0.000 2.356 275 V HA 0.515 4.635 4.120 -0.000 0.000 0.258 275 V C 0.019 176.144 176.094 0.051 0.000 1.065 275 V CA -0.456 61.910 62.300 0.110 0.000 0.935 275 V CB 0.107 32.001 31.823 0.118 0.000 1.061 275 V HN 0.220 nan 8.190 nan 0.000 0.484 276 I N 4.807 125.402 120.570 0.041 0.000 2.686 276 I HA 0.666 4.836 4.170 -0.000 0.000 0.295 276 I C 0.284 176.402 176.117 0.002 0.000 1.114 276 I CA -0.113 61.200 61.300 0.022 0.000 1.038 276 I CB 2.709 40.724 38.000 0.026 0.000 1.238 276 I HN 0.812 nan 8.210 nan 0.000 0.420 277 S N 6.114 121.810 115.700 -0.006 0.000 2.475 277 S HA 0.817 5.287 4.470 -0.000 0.000 0.281 277 S C 0.186 174.752 174.600 -0.056 0.000 1.198 277 S CA -0.586 57.599 58.200 -0.024 0.000 1.063 277 S CB 1.131 64.321 63.200 -0.017 0.000 0.972 277 S HN 0.943 nan 8.310 nan 0.000 0.486 278 A N 2.405 125.182 122.820 -0.071 0.000 2.561 278 A HA 0.386 4.706 4.320 -0.000 0.000 0.234 278 A C 1.265 178.796 177.584 -0.089 0.000 1.055 278 A CA 0.581 52.553 52.037 -0.109 0.000 0.756 278 A CB -0.428 18.512 19.000 -0.101 0.000 0.986 278 A HN 1.547 nan 8.150 nan 0.000 0.505 279 E N 0.079 120.213 120.200 -0.110 0.000 4.229 279 E HA -0.197 4.153 4.350 -0.000 0.000 0.250 279 E C 0.229 176.747 176.600 -0.136 0.000 0.673 279 E CA 1.333 57.686 56.400 -0.079 0.000 2.335 279 E CB -1.541 28.136 29.700 -0.040 0.000 1.684 279 E HN 0.727 nan 8.360 nan 0.000 0.598 280 K N 0.479 120.772 120.400 -0.179 0.000 2.358 280 K HA 0.419 4.739 4.320 -0.000 0.000 0.197 280 K C 1.653 178.020 176.600 -0.388 0.000 1.025 280 K CA 0.494 56.574 56.287 -0.345 0.000 1.104 280 K CB 0.764 33.216 32.500 -0.079 0.000 0.855 280 K HN 0.310 nan 8.250 nan 0.000 0.531 281 A N 0.466 123.096 122.820 -0.316 0.000 2.234 281 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 281 A C 0.733 178.003 177.584 -0.524 0.000 1.167 281 A CA 1.257 53.050 52.037 -0.407 0.000 0.698 281 A CB -0.364 18.335 19.000 -0.500 0.000 0.779 281 A HN 0.303 nan 8.150 nan 0.000 0.475 282 Y N -1.170 119.023 120.300 -0.180 0.000 2.641 282 Y HA 0.224 4.774 4.550 -0.000 0.000 0.248 282 Y C 0.549 176.425 175.900 -0.039 0.000 1.170 282 Y CA -1.270 56.774 58.100 -0.094 0.000 1.201 282 Y CB -0.399 38.021 38.460 -0.067 0.000 1.232 282 Y HN 0.424 nan 8.280 nan 0.000 0.537 283 H N 0.467 119.600 119.070 0.106 0.000 2.771 283 H HA 0.033 4.589 4.556 -0.000 0.000 0.364 283 H C 0.291 175.656 175.328 0.061 0.000 1.133 283 H CA -0.238 55.852 56.048 0.070 0.000 1.423 283 H CB 0.682 30.467 29.762 0.038 0.000 1.425 283 H HN 0.135 nan 8.280 nan 0.000 0.606 284 E N 2.070 122.378 120.200 0.179 0.000 2.311 284 E HA -0.047 4.303 4.350 -0.000 0.000 0.247 284 E C -0.013 176.637 176.600 0.083 0.000 1.215 284 E CA -0.360 56.102 56.400 0.103 0.000 0.957 284 E CB 0.061 29.800 29.700 0.065 0.000 1.020 284 E HN 0.589 nan 8.360 nan 0.000 0.461 285 Q N 3.054 122.899 119.800 0.075 0.000 2.479 285 Q HA 0.110 4.450 4.340 -0.000 0.000 0.267 285 Q C 0.017 176.039 176.000 0.037 0.000 1.071 285 Q CA 0.180 56.016 55.803 0.055 0.000 0.935 285 Q CB 0.084 28.846 28.738 0.040 0.000 1.295 285 Q HN 0.503 nan 8.270 nan 0.000 0.476 286 L N 1.016 122.254 121.223 0.026 0.000 2.464 286 L HA 0.368 4.708 4.340 -0.000 0.000 0.264 286 L C 0.969 177.849 176.870 0.016 0.000 1.199 286 L CA -0.031 54.819 54.840 0.017 0.000 0.818 286 L CB 1.160 43.223 42.059 0.006 0.000 1.102 286 L HN 0.799 nan 8.230 nan 0.000 0.473 287 S N -0.498 115.211 115.700 0.015 0.000 2.562 287 S HA 0.306 4.776 4.470 -0.000 0.000 0.275 287 S C 1.317 175.932 174.600 0.026 0.000 1.281 287 S CA -0.976 57.234 58.200 0.017 0.000 1.045 287 S CB 1.378 64.586 63.200 0.012 0.000 0.962 287 S HN 0.359 nan 8.310 nan 0.000 0.503 288 V N 1.999 121.933 119.914 0.033 0.000 2.313 288 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 288 V C 2.791 178.926 176.094 0.069 0.000 1.070 288 V CA 2.492 64.828 62.300 0.060 0.000 1.057 288 V CB -1.985 29.856 31.823 0.030 0.000 0.653 288 V HN 1.027 nan 8.190 nan 0.000 0.450 289 A N -0.435 122.406 122.820 0.035 0.000 1.835 289 A HA -0.289 4.031 4.320 -0.000 0.000 0.215 289 A C 2.299 179.902 177.584 0.033 0.000 1.199 289 A CA 2.068 54.121 52.037 0.027 0.000 0.615 289 A CB -0.682 18.322 19.000 0.007 0.000 0.838 289 A HN 0.580 nan 8.150 nan 0.000 0.444 290 E N -0.217 119.996 120.200 0.022 0.000 2.118 290 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 290 E C 1.927 178.537 176.600 0.016 0.000 0.992 290 E CA 1.598 58.008 56.400 0.017 0.000 0.804 290 E CB -0.344 29.362 29.700 0.009 0.000 0.741 290 E HN 0.812 nan 8.360 nan 0.000 0.458 291 I N -1.666 118.909 120.570 0.007 0.000 2.353 291 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 291 I C 2.189 178.291 176.117 -0.026 0.000 1.119 291 I CA 1.125 62.406 61.300 -0.031 0.000 1.417 291 I CB -0.750 37.212 38.000 -0.063 0.000 1.078 291 I HN -0.096 nan 8.210 nan 0.000 0.421 292 T N 1.363 115.936 114.554 0.032 0.000 2.684 292 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 292 T C 1.681 176.485 174.700 0.172 0.000 1.036 292 T CA 1.927 64.079 62.100 0.087 0.000 1.148 292 T CB -0.541 68.413 68.868 0.144 0.000 0.863 292 T HN 0.301 nan 8.240 nan 0.000 0.436 293 N N 0.825 119.597 118.700 0.119 0.000 2.626 293 N HA 0.159 4.899 4.740 -0.000 0.000 0.193 293 N C 1.336 176.923 175.510 0.129 0.000 1.213 293 N CA 0.414 53.541 53.050 0.129 0.000 0.914 293 N CB -0.167 38.350 38.487 0.051 0.000 0.994 293 N HN 0.480 nan 8.380 nan 0.000 0.447 294 A N -1.140 121.733 122.820 0.089 0.000 1.973 294 A HA 0.046 4.366 4.320 -0.000 0.000 0.210 294 A C 2.371 179.965 177.584 0.016 0.000 1.200 294 A CA 0.152 52.213 52.037 0.039 0.000 0.707 294 A CB -0.581 18.409 19.000 -0.017 0.000 0.862 294 A HN 0.400 nan 8.150 nan 0.000 0.461 295 C N -0.762 118.509 119.300 -0.047 0.000 2.403 295 C HA -0.110 4.350 4.460 -0.000 0.000 0.282 295 C C 0.734 175.489 174.990 -0.392 0.000 1.297 295 C CA 0.530 59.382 59.018 -0.278 0.000 1.785 295 C CB -1.728 25.723 27.740 -0.482 0.000 1.963 295 C HN 0.505 nan 8.230 nan 0.000 0.507 296 F N 0.852 120.810 119.950 0.015 0.000 2.461 296 F HA 0.417 4.944 4.527 -0.000 0.000 0.321 296 F C 0.217 176.031 175.800 0.022 0.000 1.203 296 F CA -0.091 57.930 58.000 0.035 0.000 1.238 296 F CB -0.129 38.884 39.000 0.021 0.000 1.528 296 F HN 0.051 nan 8.300 nan 0.000 0.554 297 E N 2.251 122.511 120.200 0.100 0.000 2.448 297 E HA 0.320 4.670 4.350 -0.000 0.000 0.288 297 E C -2.194 174.422 176.600 0.027 0.000 0.936 297 E CA -2.093 54.345 56.400 0.064 0.000 0.809 297 E CB 1.441 31.170 29.700 0.048 0.000 1.408 297 E HN -0.088 nan 8.360 nan 0.000 0.393 298 P HA -0.306 nan 4.420 nan 0.000 0.219 298 P C 0.909 178.205 177.300 -0.006 0.000 1.149 298 P CA 1.856 64.952 63.100 -0.006 0.000 0.835 298 P CB 0.226 31.915 31.700 -0.018 0.000 0.778 299 A N 0.283 123.105 122.820 0.003 0.000 1.855 299 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 299 A C 2.076 179.665 177.584 0.007 0.000 1.191 299 A CA 1.557 53.598 52.037 0.006 0.000 0.613 299 A CB -1.253 17.751 19.000 0.008 0.000 0.829 299 A HN 0.135 nan 8.150 nan 0.000 0.442 300 N N 0.203 118.907 118.700 0.006 0.000 2.515 300 N HA 0.020 4.760 4.740 -0.000 0.000 0.191 300 N C 0.604 176.118 175.510 0.006 0.000 1.182 300 N CA 0.204 53.259 53.050 0.008 0.000 0.879 300 N CB -0.135 38.351 38.487 -0.003 0.000 0.984 300 N HN 0.635 nan 8.380 nan 0.000 0.453 301 Q N -0.565 119.233 119.800 -0.003 0.000 2.584 301 Q HA 0.140 4.480 4.340 -0.000 0.000 0.218 301 Q C 1.171 177.171 176.000 -0.000 0.000 1.079 301 Q CA 0.370 56.166 55.803 -0.013 0.000 1.008 301 Q CB 0.658 29.378 28.738 -0.029 0.000 1.267 301 Q HN 0.032 nan 8.270 nan 0.000 0.586 302 M N 0.344 119.938 119.600 -0.010 0.000 2.292 302 M HA 0.242 4.722 4.480 -0.000 0.000 0.286 302 M C -1.148 175.141 176.300 -0.019 0.000 1.002 302 M CA 0.382 55.682 55.300 0.001 0.000 1.029 302 M CB 1.171 33.776 32.600 0.008 0.000 1.537 302 M HN 0.284 nan 8.290 nan 0.000 0.543 303 V N 0.672 120.550 119.914 -0.060 0.000 2.711 303 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 303 V C -0.438 175.583 176.094 -0.121 0.000 1.097 303 V CA -1.284 60.939 62.300 -0.128 0.000 0.906 303 V CB 2.441 34.126 31.823 -0.231 0.000 1.015 303 V HN 0.058 nan 8.190 nan 0.000 0.427 304 K N 3.807 124.150 120.400 -0.095 0.000 2.351 304 K HA 0.394 4.714 4.320 -0.000 0.000 0.287 304 K C 0.048 176.584 176.600 -0.107 0.000 1.068 304 K CA 0.365 56.614 56.287 -0.064 0.000 0.998 304 K CB -0.325 32.173 32.500 -0.004 0.000 0.968 304 K HN 0.979 nan 8.250 nan 0.000 0.464 305 C N 0.230 119.464 119.300 -0.110 0.000 3.442 305 C HA 0.669 5.129 4.460 -0.000 0.000 0.340 305 C C -1.286 173.613 174.990 -0.151 0.000 4.747 305 C CA -0.837 58.102 59.018 -0.131 0.000 1.441 305 C CB 0.995 28.637 27.740 -0.165 0.000 5.390 305 C HN 0.647 nan 8.230 nan 0.000 0.478 306 D N 0.522 120.786 120.400 -0.226 0.000 2.312 306 D HA 0.429 5.069 4.640 -0.000 0.000 0.229 306 D C -2.524 173.545 176.300 -0.384 0.000 1.337 306 D CA -0.674 53.136 54.000 -0.316 0.000 0.964 306 D CB 1.357 41.903 40.800 -0.424 0.000 1.456 306 D HN 0.330 nan 8.370 nan 0.000 0.547 307 P HA 0.139 nan 4.420 nan 0.000 0.255 307 P C 1.274 178.550 177.300 -0.039 0.000 1.248 307 P CA 0.189 63.187 63.100 -0.170 0.000 0.807 307 P CB 0.204 31.775 31.700 -0.215 0.000 1.150 308 R N 0.550 121.031 120.500 -0.032 0.000 2.189 308 R HA -0.137 4.203 4.340 -0.000 0.000 0.218 308 R C 1.924 178.283 176.300 0.099 0.000 1.074 308 R CA 1.939 58.071 56.100 0.054 0.000 0.991 308 R CB -2.057 28.256 30.300 0.023 0.000 0.883 308 R HN 0.514 nan 8.270 nan 0.000 0.457 309 H N -2.545 116.528 119.070 0.005 0.000 2.750 309 H HA 0.362 4.918 4.556 -0.000 0.000 0.263 309 H C 0.834 176.150 175.328 -0.020 0.000 0.964 309 H CA -0.369 55.677 56.048 -0.003 0.000 1.205 309 H CB -0.591 29.168 29.762 -0.005 0.000 1.454 309 H HN 0.381 nan 8.280 nan 0.000 0.503 310 G N 1.357 110.423 108.800 0.443 0.000 2.451 310 G HA2 0.408 4.368 3.960 -0.000 0.000 0.303 310 G HA3 0.408 4.368 3.960 -0.000 0.000 0.303 310 G C -0.572 174.334 174.900 0.010 0.000 1.166 310 G CA -0.923 44.256 45.100 0.132 0.000 0.884 310 G HN 0.204 nan 8.290 nan 0.000 0.514 311 K N 0.756 121.144 120.400 -0.019 0.000 2.205 311 K HA 0.172 4.492 4.320 -0.000 0.000 0.279 311 K C -0.974 175.556 176.600 -0.117 0.000 1.027 311 K CA -0.332 55.932 56.287 -0.038 0.000 0.932 311 K CB 1.385 33.866 32.500 -0.031 0.000 1.032 311 K HN 0.470 nan 8.250 nan 0.000 0.466 312 Y N 2.013 122.163 120.300 -0.251 0.000 2.397 312 Y HA -0.031 4.519 4.550 -0.000 0.000 0.335 312 Y C 1.582 177.337 175.900 -0.242 0.000 1.213 312 Y CA 0.292 58.175 58.100 -0.361 0.000 1.391 312 Y CB 0.733 38.698 38.460 -0.826 0.000 1.293 312 Y HN 0.590 nan 8.280 nan 0.000 0.557 313 M N 0.917 120.593 119.600 0.126 0.000 2.241 313 M HA 0.726 5.206 4.480 -0.000 0.000 0.374 313 M C -0.861 175.661 176.300 0.371 0.000 0.922 313 M CA -0.046 55.395 55.300 0.235 0.000 1.031 313 M CB 1.023 33.699 32.600 0.127 0.000 1.864 313 M HN 0.474 nan 8.290 nan 0.000 0.636 314 A N 0.504 123.549 122.820 0.376 0.000 2.572 314 A HA 0.589 4.909 4.320 -0.000 0.000 0.303 314 A C -1.713 176.034 177.584 0.270 0.000 1.059 314 A CA -0.615 51.618 52.037 0.327 0.000 0.788 314 A CB 0.943 20.086 19.000 0.239 0.000 1.282 314 A HN 0.414 nan 8.150 nan 0.000 0.397 315 C N 1.948 121.375 119.300 0.213 0.000 2.482 315 C HA 0.798 5.258 4.460 -0.000 0.000 0.317 315 C C -0.128 174.950 174.990 0.148 0.000 1.197 315 C CA -0.315 58.781 59.018 0.130 0.000 1.432 315 C CB 0.040 27.730 27.740 -0.084 0.000 2.062 315 C HN 1.070 nan 8.230 nan 0.000 0.471 316 C N 5.169 124.581 119.300 0.187 0.000 2.561 316 C HA 0.740 5.200 4.460 -0.000 0.000 0.319 316 C C -0.776 174.335 174.990 0.201 0.000 1.198 316 C CA -0.517 58.615 59.018 0.190 0.000 1.665 316 C CB 0.995 28.812 27.740 0.128 0.000 2.258 316 C HN 0.851 nan 8.230 nan 0.000 0.493 317 L N 4.091 125.440 121.223 0.210 0.000 2.372 317 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 317 L C -0.767 176.150 176.870 0.077 0.000 0.989 317 L CA -0.346 54.562 54.840 0.114 0.000 0.841 317 L CB 1.328 43.518 42.059 0.218 0.000 1.225 317 L HN 0.538 nan 8.230 nan 0.000 0.414 318 L N 4.284 125.485 121.223 -0.036 0.000 2.272 318 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 318 L C -0.900 175.918 176.870 -0.086 0.000 1.045 318 L CA -0.291 54.551 54.840 0.002 0.000 0.842 318 L CB 0.464 42.541 42.059 0.030 0.000 1.224 318 L HN 0.384 nan 8.230 nan 0.000 0.430 319 Y N 3.879 124.161 120.300 -0.029 0.000 2.301 319 Y HA 0.536 5.086 4.550 -0.000 0.000 0.325 319 Y C 0.286 176.145 175.900 -0.068 0.000 1.203 319 Y CA -0.377 57.691 58.100 -0.054 0.000 1.255 319 Y CB 1.099 39.518 38.460 -0.067 0.000 1.232 319 Y HN 0.401 nan 8.280 nan 0.000 0.501 320 R N 1.299 121.846 120.500 0.078 0.000 2.522 320 R HA 0.578 4.918 4.340 -0.000 0.000 0.283 320 R C -0.395 175.918 176.300 0.021 0.000 1.074 320 R CA -0.251 55.858 56.100 0.015 0.000 0.925 320 R CB 1.977 32.288 30.300 0.018 0.000 1.205 320 R HN 0.949 nan 8.270 nan 0.000 0.436 321 G N 2.042 110.844 108.800 0.003 0.000 2.265 321 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 321 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 321 G C -1.616 173.333 174.900 0.082 0.000 1.299 321 G CA -0.674 44.444 45.100 0.031 0.000 1.117 321 G HN 0.557 nan 8.290 nan 0.000 0.485 322 D N 0.325 120.769 120.400 0.075 0.000 2.393 322 D HA 0.503 5.143 4.640 -0.000 0.000 0.232 322 D C -0.103 176.245 176.300 0.080 0.000 1.192 322 D CA 0.117 54.170 54.000 0.089 0.000 0.882 322 D CB 0.749 41.578 40.800 0.048 0.000 1.038 322 D HN 0.726 nan 8.370 nan 0.000 0.499 323 V N 4.180 124.161 119.914 0.111 0.000 2.697 323 V HA 0.225 4.345 4.120 -0.000 0.000 0.300 323 V C -0.234 175.895 176.094 0.058 0.000 1.115 323 V CA -1.052 61.273 62.300 0.041 0.000 0.912 323 V CB 1.867 33.670 31.823 -0.033 0.000 1.024 323 V HN 0.263 nan 8.190 nan 0.000 0.431 324 V N 6.353 126.276 119.914 0.014 0.000 2.465 324 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 324 V C -1.309 174.748 176.094 -0.062 0.000 1.045 324 V CA -1.378 60.927 62.300 0.009 0.000 0.938 324 V CB 1.621 33.443 31.823 -0.001 0.000 0.986 324 V HN 0.704 nan 8.190 nan 0.000 0.467 325 P HA -0.191 nan 4.420 nan 0.000 0.217 325 P C 1.800 179.041 177.300 -0.098 0.000 1.151 325 P CA 1.015 64.045 63.100 -0.117 0.000 0.849 325 P CB 0.136 31.792 31.700 -0.074 0.000 0.787 326 K N -0.070 120.294 120.400 -0.061 0.000 2.144 326 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 326 K C 1.348 177.911 176.600 -0.061 0.000 1.047 326 K CA 2.020 58.276 56.287 -0.051 0.000 0.927 326 K CB -0.744 31.736 32.500 -0.034 0.000 0.716 326 K HN 0.137 nan 8.250 nan 0.000 0.454 327 D N -0.066 120.290 120.400 -0.072 0.000 2.077 327 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 327 D C 2.114 178.356 176.300 -0.097 0.000 0.986 327 D CA 1.072 55.029 54.000 -0.072 0.000 0.829 327 D CB -0.526 40.236 40.800 -0.064 0.000 0.983 327 D HN -0.042 nan 8.370 nan 0.000 0.453 328 V N 1.818 121.631 119.914 -0.169 0.000 2.277 328 V HA -0.349 3.771 4.120 -0.000 0.000 0.253 328 V C 2.066 178.078 176.094 -0.135 0.000 1.067 328 V CA 1.932 64.096 62.300 -0.226 0.000 1.047 328 V CB -0.724 30.839 31.823 -0.433 0.000 0.649 328 V HN 0.253 nan 8.190 nan 0.000 0.447 329 N N 0.176 118.805 118.700 -0.118 0.000 2.004 329 N HA -0.208 4.532 4.740 -0.000 0.000 0.196 329 N C 1.914 177.375 175.510 -0.082 0.000 1.064 329 N CA 1.510 54.504 53.050 -0.092 0.000 0.855 329 N CB -0.341 38.105 38.487 -0.068 0.000 1.056 329 N HN 0.487 nan 8.380 nan 0.000 0.423 330 A N 1.081 123.863 122.820 -0.064 0.000 2.076 330 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 330 A C 2.264 179.814 177.584 -0.058 0.000 1.160 330 A CA 1.655 53.660 52.037 -0.054 0.000 0.653 330 A CB -0.662 18.314 19.000 -0.041 0.000 0.801 330 A HN 0.445 nan 8.150 nan 0.000 0.455 331 A N 0.513 123.298 122.820 -0.058 0.000 1.841 331 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 331 A C 2.063 179.596 177.584 -0.085 0.000 1.199 331 A CA 1.617 53.624 52.037 -0.050 0.000 0.621 331 A CB -0.771 18.217 19.000 -0.021 0.000 0.835 331 A HN 0.492 nan 8.150 nan 0.000 0.445 332 I N 0.018 120.513 120.570 -0.124 0.000 2.145 332 I HA -0.396 3.774 4.170 -0.000 0.000 0.244 332 I C 2.983 178.992 176.117 -0.180 0.000 1.075 332 I CA 1.348 62.511 61.300 -0.229 0.000 1.332 332 I CB -0.558 37.239 38.000 -0.339 0.000 1.033 332 I HN 0.403 nan 8.210 nan 0.000 0.410 333 A N 0.696 123.445 122.820 -0.118 0.000 1.915 333 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 333 A C 2.185 179.723 177.584 -0.077 0.000 1.198 333 A CA 2.965 54.955 52.037 -0.078 0.000 0.647 333 A CB -1.393 17.574 19.000 -0.055 0.000 0.825 333 A HN 0.579 nan 8.150 nan 0.000 0.456 334 T N -3.270 111.235 114.554 -0.081 0.000 3.163 334 T HA 0.457 4.807 4.350 -0.000 0.000 0.252 334 T C 1.459 176.095 174.700 -0.106 0.000 1.056 334 T CA 0.596 62.651 62.100 -0.075 0.000 0.947 334 T CB -0.335 68.501 68.868 -0.053 0.000 1.016 334 T HN 0.722 nan 8.240 nan 0.000 0.554 335 I N 0.716 121.189 120.570 -0.161 0.000 2.500 335 I HA 0.343 4.513 4.170 -0.000 0.000 0.252 335 I C 2.793 178.776 176.117 -0.223 0.000 1.142 335 I CA 1.598 62.742 61.300 -0.260 0.000 1.451 335 I CB -1.777 35.960 38.000 -0.437 0.000 1.093 335 I HN 0.641 nan 8.210 nan 0.000 0.430 336 K N 0.130 120.444 120.400 -0.142 0.000 1.975 336 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 336 K C 2.088 178.653 176.600 -0.059 0.000 1.041 336 K CA 1.832 58.074 56.287 -0.076 0.000 0.942 336 K CB -1.906 30.580 32.500 -0.024 0.000 0.729 336 K HN 0.600 nan 8.250 nan 0.000 0.439 337 T N 0.383 114.909 114.554 -0.048 0.000 3.139 337 T HA 0.103 4.453 4.350 -0.000 0.000 0.267 337 T C 1.945 176.624 174.700 -0.035 0.000 1.164 337 T CA 1.549 63.629 62.100 -0.033 0.000 1.075 337 T CB -0.211 68.641 68.868 -0.027 0.000 0.904 337 T HN 0.717 nan 8.240 nan 0.000 0.540 338 K N 0.928 121.298 120.400 -0.051 0.000 2.363 338 K HA 0.634 4.954 4.320 -0.000 0.000 0.215 338 K C 1.620 178.192 176.600 -0.046 0.000 1.179 338 K CA 0.648 56.909 56.287 -0.044 0.000 0.856 338 K CB -0.719 31.753 32.500 -0.046 0.000 1.371 338 K HN 0.447 nan 8.250 nan 0.000 0.455 339 R N 0.375 120.830 120.500 -0.076 0.000 2.611 339 R HA 0.514 4.854 4.340 -0.000 0.000 0.243 339 R C 0.521 176.785 176.300 -0.060 0.000 1.260 339 R CA 0.692 56.748 56.100 -0.072 0.000 1.095 339 R CB -1.005 29.226 30.300 -0.115 0.000 1.259 339 R HN 0.345 nan 8.270 nan 0.000 0.575 340 T N 2.222 116.751 114.554 -0.042 0.000 2.875 340 T HA 0.247 4.597 4.350 -0.000 0.000 0.307 340 T C 1.803 176.486 174.700 -0.028 0.000 1.013 340 T CA 0.149 62.246 62.100 -0.006 0.000 0.970 340 T CB -0.522 68.371 68.868 0.041 0.000 0.986 340 T HN 0.515 nan 8.240 nan 0.000 0.536 341 I N 2.092 122.647 120.570 -0.026 0.000 2.720 341 I HA -0.327 3.842 4.170 -0.000 0.000 0.208 341 I C 1.339 177.445 176.117 -0.019 0.000 0.908 341 I CA 2.071 63.373 61.300 0.003 0.000 1.222 341 I CB -1.949 36.086 38.000 0.058 0.000 0.933 341 I HN 0.701 nan 8.210 nan 0.000 0.360 342 Q N 0.028 119.852 119.800 0.040 0.000 2.451 342 Q HA -0.169 4.171 4.340 -0.000 0.000 0.284 342 Q C -0.338 175.657 176.000 -0.008 0.000 1.326 342 Q CA 1.246 57.081 55.803 0.052 0.000 0.762 342 Q CB -2.789 26.030 28.738 0.134 0.000 1.160 342 Q HN 0.624 nan 8.270 nan 0.000 0.419 343 F N -1.348 118.620 119.950 0.029 0.000 2.411 343 F HA 0.753 5.280 4.527 -0.000 0.000 0.324 343 F C 1.362 177.107 175.800 -0.091 0.000 1.086 343 F CA -0.361 57.628 58.000 -0.018 0.000 1.028 343 F CB 1.761 40.724 39.000 -0.062 0.000 1.284 343 F HN 0.357 nan 8.300 nan 0.000 0.501 344 V N 1.709 121.734 119.914 0.186 0.000 3.214 344 V HA -0.035 4.085 4.120 -0.000 0.000 0.306 344 V C 0.921 176.841 176.094 -0.290 0.000 1.078 344 V CA 0.008 62.184 62.300 -0.207 0.000 1.077 344 V CB 1.428 32.900 31.823 -0.586 0.000 1.121 344 V HN 0.907 nan 8.190 nan 0.000 0.468 345 D N 2.353 122.512 120.400 -0.402 0.000 2.158 345 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 345 D C 1.028 177.276 176.300 -0.086 0.000 0.995 345 D CA 2.354 56.233 54.000 -0.202 0.000 0.846 345 D CB 0.145 40.903 40.800 -0.070 0.000 0.941 345 D HN 0.815 nan 8.370 nan 0.000 0.456 346 W N -0.036 121.309 121.300 0.075 0.000 2.007 346 W HA 0.326 4.986 4.660 -0.000 0.000 0.301 346 W C -0.407 176.120 176.519 0.014 0.000 0.887 346 W CA -0.771 56.599 57.345 0.042 0.000 1.625 346 W CB -0.971 28.522 29.460 0.056 0.000 1.078 346 W HN -0.064 nan 8.180 nan 0.000 0.502 347 C N 3.364 122.797 119.300 0.222 0.000 2.396 347 C HA 0.584 5.043 4.460 -0.000 0.000 0.321 347 C C -0.501 174.394 174.990 -0.158 0.000 1.233 347 C CA -2.005 57.122 59.018 0.183 0.000 1.440 347 C CB 1.016 28.938 27.740 0.303 0.000 2.110 347 C HN 0.050 nan 8.230 nan 0.000 0.473 348 P HA -0.167 nan 4.420 nan 0.000 0.242 348 P C 0.209 177.218 177.300 -0.486 0.000 0.919 348 P CA 2.181 65.143 63.100 -0.229 0.000 1.082 348 P CB -0.243 31.357 31.700 -0.167 0.000 0.714 349 T N -3.196 111.011 114.554 -0.578 0.000 4.076 349 T HA 0.516 4.866 4.350 -0.000 0.000 0.222 349 T C 0.469 174.760 174.700 -0.681 0.000 1.008 349 T CA -0.214 61.283 62.100 -1.004 0.000 1.486 349 T CB 0.083 68.716 68.868 -0.393 0.000 0.828 349 T HN 0.720 nan 8.240 nan 0.000 0.625 350 G N 1.999 110.418 108.800 -0.635 0.000 2.549 350 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.338 350 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.338 350 G C -0.032 174.798 174.900 -0.117 0.000 1.342 350 G CA 0.271 45.202 45.100 -0.283 0.000 0.935 350 G HN 1.174 nan 8.290 nan 0.000 0.534 351 F N -1.399 118.646 119.950 0.159 0.000 2.616 351 F HA -0.139 4.388 4.527 -0.000 0.000 0.399 351 F C 0.830 176.684 175.800 0.090 0.000 1.110 351 F CA 0.761 58.841 58.000 0.133 0.000 1.278 351 F CB -1.335 37.740 39.000 0.125 0.000 1.799 351 F HN 0.502 nan 8.300 nan 0.000 0.784 352 K N 1.154 121.689 120.400 0.224 0.000 2.312 352 K HA 0.607 4.927 4.320 -0.000 0.000 0.287 352 K C -0.165 176.537 176.600 0.169 0.000 1.062 352 K CA -0.597 55.778 56.287 0.147 0.000 0.934 352 K CB 2.239 34.791 32.500 0.088 0.000 1.027 352 K HN 0.112 nan 8.250 nan 0.000 0.478 353 V N 2.257 122.254 119.914 0.139 0.000 2.448 353 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 353 V C 0.061 176.214 176.094 0.099 0.000 1.025 353 V CA -0.691 61.703 62.300 0.156 0.000 0.859 353 V CB 1.866 33.761 31.823 0.120 0.000 0.988 353 V HN 0.943 nan 8.190 nan 0.000 0.431 354 G N 6.006 114.890 108.800 0.140 0.000 2.533 354 G HA2 0.601 4.561 3.960 -0.000 0.000 0.310 354 G HA3 0.601 4.561 3.960 -0.000 0.000 0.310 354 G C -0.713 174.224 174.900 0.061 0.000 1.266 354 G CA -0.389 44.752 45.100 0.068 0.000 0.967 354 G HN 0.464 nan 8.290 nan 0.000 0.493 355 I N 2.082 122.614 120.570 -0.065 0.000 2.331 355 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 355 I C -0.331 175.602 176.117 -0.305 0.000 0.998 355 I CA -0.603 60.581 61.300 -0.193 0.000 1.267 355 I CB 1.450 39.258 38.000 -0.319 0.000 1.386 355 I HN 0.445 nan 8.210 nan 0.000 0.476 356 N N 4.296 122.825 118.700 -0.284 0.000 2.461 356 N HA 0.295 5.035 4.740 -0.000 0.000 0.284 356 N C 0.108 175.435 175.510 -0.304 0.000 1.049 356 N CA -0.457 52.405 53.050 -0.313 0.000 0.889 356 N CB 1.163 39.560 38.487 -0.150 0.000 1.365 356 N HN 0.331 nan 8.380 nan 0.000 0.499 357 Y N 0.697 120.940 120.300 -0.095 0.000 2.571 357 Y HA -0.037 4.513 4.550 -0.000 0.000 0.294 357 Y C 0.998 176.808 175.900 -0.149 0.000 1.141 357 Y CA 0.010 58.053 58.100 -0.096 0.000 1.308 357 Y CB 0.134 38.549 38.460 -0.074 0.000 1.002 357 Y HN 0.532 nan 8.280 nan 0.000 0.551 358 Q N 2.563 122.264 119.800 -0.164 0.000 2.276 358 Q HA 0.124 4.464 4.340 -0.000 0.000 0.267 358 Q C -2.585 173.305 176.000 -0.183 0.000 1.135 358 Q CA -1.974 53.645 55.803 -0.308 0.000 0.910 358 Q CB 0.475 28.680 28.738 -0.889 0.000 1.271 358 Q HN 0.025 nan 8.270 nan 0.000 0.417 359 P HA 0.046 nan 4.420 nan 0.000 0.265 359 P C -2.528 174.757 177.300 -0.025 0.000 1.193 359 P CA -0.898 62.183 63.100 -0.032 0.000 0.765 359 P CB 0.217 31.911 31.700 -0.010 0.000 0.823 360 P HA 0.070 nan 4.420 nan 0.000 0.276 360 P C -0.689 176.635 177.300 0.040 0.000 1.243 360 P CA 0.074 63.198 63.100 0.039 0.000 0.768 360 P CB 0.290 32.037 31.700 0.079 0.000 0.856 361 T N 1.023 115.603 114.554 0.044 0.000 2.875 361 T HA 0.509 4.859 4.350 -0.000 0.000 0.284 361 T C 0.519 175.241 174.700 0.036 0.000 0.995 361 T CA -0.736 61.387 62.100 0.038 0.000 1.060 361 T CB 1.351 70.245 68.868 0.044 0.000 0.967 361 T HN 0.367 nan 8.240 nan 0.000 0.476 362 V N -0.126 119.803 119.914 0.025 0.000 2.881 362 V HA 0.774 4.894 4.120 -0.000 0.000 0.316 362 V C 0.143 176.247 176.094 0.016 0.000 1.070 362 V CA -1.386 60.923 62.300 0.016 0.000 0.976 362 V CB 1.330 33.158 31.823 0.008 0.000 1.038 362 V HN 0.862 nan 8.190 nan 0.000 0.446 363 V N 1.826 121.748 119.914 0.013 0.000 2.599 363 V HA 0.209 4.329 4.120 -0.000 0.000 0.300 363 V C -0.694 175.407 176.094 0.012 0.000 1.034 363 V CA -0.466 61.846 62.300 0.020 0.000 1.115 363 V CB -0.018 31.815 31.823 0.017 0.000 0.934 363 V HN 0.912 nan 8.190 nan 0.000 0.485 364 P HA -0.091 nan 4.420 nan 0.000 0.210 364 P C 1.138 178.436 177.300 -0.002 0.000 1.185 364 P CA 1.940 65.046 63.100 0.009 0.000 0.924 364 P CB 0.042 31.751 31.700 0.015 0.000 0.786 365 G N -0.378 108.420 108.800 -0.003 0.000 3.562 365 G HA2 0.358 4.318 3.960 -0.000 0.000 0.279 365 G HA3 0.358 4.318 3.960 -0.000 0.000 0.279 365 G C 0.840 175.734 174.900 -0.010 0.000 1.314 365 G CA 0.144 45.239 45.100 -0.008 0.000 1.189 365 G HN 0.461 nan 8.290 nan 0.000 0.562 366 G N 0.094 108.888 108.800 -0.010 0.000 2.481 366 G HA2 0.238 4.198 3.960 -0.000 0.000 0.251 366 G HA3 0.238 4.198 3.960 -0.000 0.000 0.251 366 G C 0.475 175.365 174.900 -0.017 0.000 1.492 366 G CA 0.089 45.183 45.100 -0.011 0.000 1.060 366 G HN 0.173 nan 8.290 nan 0.000 0.553 367 D N -1.177 119.212 120.400 -0.017 0.000 2.470 367 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 367 D C 0.867 177.153 176.300 -0.023 0.000 1.054 367 D CA 0.207 54.195 54.000 -0.020 0.000 0.896 367 D CB 0.399 41.188 40.800 -0.018 0.000 1.118 367 D HN 0.146 nan 8.370 nan 0.000 0.497 368 L N 0.461 121.673 121.223 -0.018 0.000 2.416 368 L HA 0.678 5.018 4.340 -0.000 0.000 0.263 368 L C 0.303 177.156 176.870 -0.029 0.000 1.065 368 L CA -0.989 53.843 54.840 -0.012 0.000 0.798 368 L CB 0.706 42.771 42.059 0.010 0.000 1.267 368 L HN -0.222 nan 8.230 nan 0.000 0.467 369 A N -0.200 122.599 122.820 -0.034 0.000 2.313 369 A HA 0.722 5.042 4.320 -0.000 0.000 0.323 369 A C -0.807 176.751 177.584 -0.042 0.000 1.133 369 A CA -0.870 51.126 52.037 -0.068 0.000 0.847 369 A CB 0.774 19.700 19.000 -0.123 0.000 1.308 369 A HN 0.754 nan 8.150 nan 0.000 0.475 370 K N 0.226 120.589 120.400 -0.061 0.000 2.412 370 K HA 0.412 4.732 4.320 -0.000 0.000 0.284 370 K C -0.539 176.047 176.600 -0.023 0.000 1.046 370 K CA -0.131 56.138 56.287 -0.031 0.000 0.999 370 K CB 0.139 32.618 32.500 -0.034 0.000 0.941 370 K HN 0.329 nan 8.250 nan 0.000 0.474 371 V N 2.095 122.011 119.914 0.003 0.000 2.769 371 V HA 0.140 4.260 4.120 -0.000 0.000 0.312 371 V C 1.035 177.135 176.094 0.010 0.000 1.058 371 V CA -1.008 61.295 62.300 0.005 0.000 0.952 371 V CB 1.553 33.382 31.823 0.009 0.000 1.019 371 V HN 0.840 nan 8.190 nan 0.000 0.445 372 Q N 2.266 122.072 119.800 0.011 0.000 2.020 372 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 372 Q C 0.446 176.458 176.000 0.020 0.000 0.974 372 Q CA 1.149 56.962 55.803 0.017 0.000 0.829 372 Q CB -0.040 28.710 28.738 0.021 0.000 0.894 372 Q HN 0.858 nan 8.270 nan 0.000 0.433 373 R N -0.173 120.336 120.500 0.015 0.000 2.686 373 R HA 0.824 5.164 4.340 -0.000 0.000 0.283 373 R C -1.296 174.988 176.300 -0.025 0.000 0.978 373 R CA -0.582 55.531 56.100 0.020 0.000 0.897 373 R CB 1.939 32.268 30.300 0.048 0.000 1.192 373 R HN 0.021 nan 8.270 nan 0.000 0.457 374 A N 1.946 124.734 122.820 -0.054 0.000 2.515 374 A HA 0.742 5.062 4.320 -0.000 0.000 0.296 374 A C -1.004 176.431 177.584 -0.249 0.000 1.094 374 A CA -0.754 51.163 52.037 -0.201 0.000 0.718 374 A CB 2.168 21.043 19.000 -0.208 0.000 1.307 374 A HN 0.460 nan 8.150 nan 0.000 0.408 375 V N -0.855 118.804 119.914 -0.426 0.000 3.001 375 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 375 V C 0.224 176.076 176.094 -0.402 0.000 1.099 375 V CA -0.411 61.591 62.300 -0.497 0.000 0.989 375 V CB 1.617 33.062 31.823 -0.630 0.000 1.040 375 V HN 1.230 nan 8.190 nan 0.000 0.434 376 C N 2.220 121.340 119.300 -0.301 0.000 3.911 376 C HA 0.448 4.907 4.460 -0.000 0.000 0.318 376 C C 0.662 175.600 174.990 -0.086 0.000 1.643 376 C CA -0.027 58.921 59.018 -0.117 0.000 1.845 376 C CB -1.119 26.638 27.740 0.029 0.000 2.981 376 C HN 1.051 nan 8.230 nan 0.000 0.656 377 M N 1.610 121.135 119.600 -0.125 0.000 4.028 377 M HA -0.186 4.294 4.480 -0.000 0.000 0.157 377 M C -1.619 174.680 176.300 -0.002 0.000 1.530 377 M CA 1.007 56.258 55.300 -0.081 0.000 1.091 377 M CB -0.164 32.305 32.600 -0.219 0.000 1.345 377 M HN 0.351 nan 8.290 nan 0.000 0.212 378 L N 6.370 127.638 121.223 0.074 0.000 2.283 378 L HA 0.475 4.814 4.340 -0.000 0.000 0.281 378 L C -0.022 176.957 176.870 0.180 0.000 1.033 378 L CA -0.643 54.285 54.840 0.145 0.000 0.848 378 L CB 1.035 43.226 42.059 0.219 0.000 1.226 378 L HN 0.780 nan 8.230 nan 0.000 0.429 379 S N 1.511 117.319 115.700 0.179 0.000 2.489 379 S HA 0.256 4.726 4.470 -0.000 0.000 0.291 379 S C -0.050 174.659 174.600 0.182 0.000 1.151 379 S CA -0.817 57.524 58.200 0.235 0.000 1.082 379 S CB 1.931 65.361 63.200 0.383 0.000 1.019 379 S HN 0.605 nan 8.310 nan 0.000 0.492 380 N N 2.012 120.828 118.700 0.193 0.000 3.234 380 N HA 0.130 4.870 4.740 -0.000 0.000 0.272 380 N C -0.358 175.216 175.510 0.106 0.000 1.254 380 N CA -0.080 53.078 53.050 0.181 0.000 1.087 380 N CB 0.316 38.938 38.487 0.224 0.000 1.356 380 N HN 0.648 nan 8.380 nan 0.000 0.511 381 T N -0.451 114.073 114.554 -0.051 0.000 2.918 381 T HA 0.109 4.459 4.350 -0.000 0.000 0.283 381 T C 1.560 176.250 174.700 -0.017 0.000 1.001 381 T CA -0.395 61.570 62.100 -0.225 0.000 1.041 381 T CB 1.230 69.711 68.868 -0.646 0.000 1.028 381 T HN 0.399 nan 8.240 nan 0.000 0.511 382 T N 0.463 115.019 114.554 0.004 0.000 3.144 382 T HA 0.362 4.712 4.350 -0.000 0.000 0.249 382 T C 1.608 176.295 174.700 -0.021 0.000 1.089 382 T CA 0.251 62.429 62.100 0.129 0.000 0.989 382 T CB -0.129 68.845 68.868 0.176 0.000 0.992 382 T HN 0.590 nan 8.240 nan 0.000 0.540 383 A N 1.069 123.837 122.820 -0.086 0.000 2.147 383 A HA 0.443 4.763 4.320 -0.000 0.000 0.211 383 A C 1.958 179.449 177.584 -0.154 0.000 1.160 383 A CA -0.127 51.876 52.037 -0.057 0.000 0.781 383 A CB -0.502 18.466 19.000 -0.052 0.000 0.842 383 A HN 0.576 nan 8.150 nan 0.000 0.475 384 I N -0.287 120.148 120.570 -0.224 0.000 3.083 384 I HA -0.134 4.036 4.170 -0.000 0.000 0.273 384 I C 1.938 177.782 176.117 -0.454 0.000 1.297 384 I CA 0.931 62.045 61.300 -0.310 0.000 1.452 384 I CB -0.066 37.794 38.000 -0.233 0.000 1.078 384 I HN 0.330 nan 8.210 nan 0.000 0.484 385 A N -0.208 122.354 122.820 -0.430 0.000 2.238 385 A HA -0.084 4.236 4.320 -0.000 0.000 0.208 385 A C 1.907 179.419 177.584 -0.121 0.000 1.177 385 A CA 0.334 52.191 52.037 -0.300 0.000 0.804 385 A CB -0.317 18.431 19.000 -0.419 0.000 0.823 385 A HN 0.480 nan 8.150 nan 0.000 0.482 386 E N 0.119 120.231 120.200 -0.146 0.000 2.110 386 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 386 E C 1.905 178.446 176.600 -0.099 0.000 0.988 386 E CA 1.238 57.592 56.400 -0.076 0.000 0.804 386 E CB -0.122 29.538 29.700 -0.066 0.000 0.745 386 E HN 0.594 nan 8.360 nan 0.000 0.458 387 A N -0.937 121.725 122.820 -0.263 0.000 2.178 387 A HA -0.018 4.302 4.320 -0.000 0.000 0.211 387 A C 1.438 178.888 177.584 -0.223 0.000 1.157 387 A CA -0.037 51.787 52.037 -0.356 0.000 0.780 387 A CB -0.615 17.872 19.000 -0.854 0.000 0.828 387 A HN 0.436 nan 8.150 nan 0.000 0.476 388 W N -0.745 120.456 121.300 -0.164 0.000 2.584 388 W HA 0.100 4.760 4.660 -0.000 0.000 0.264 388 W C 2.317 178.804 176.519 -0.054 0.000 1.264 388 W CA 0.610 57.877 57.345 -0.129 0.000 1.306 388 W CB 0.364 29.690 29.460 -0.224 0.000 1.110 388 W HN 0.427 nan 8.180 nan 0.000 0.606 389 A N 0.030 122.970 122.820 0.199 0.000 1.942 389 A HA 0.038 4.358 4.320 -0.000 0.000 0.209 389 A C 1.774 179.461 177.584 0.173 0.000 1.214 389 A CA 0.253 52.383 52.037 0.155 0.000 0.686 389 A CB -0.444 18.619 19.000 0.105 0.000 0.871 389 A HN 0.105 nan 8.150 nan 0.000 0.460 390 R N -0.796 119.790 120.500 0.143 0.000 2.211 390 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 390 R C 1.724 178.155 176.300 0.217 0.000 1.144 390 R CA 1.212 57.404 56.100 0.153 0.000 0.992 390 R CB -0.413 29.964 30.300 0.128 0.000 0.869 390 R HN 0.453 nan 8.270 nan 0.000 0.462 391 L N 0.785 122.168 121.223 0.267 0.000 1.984 391 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 391 L C 1.327 178.336 176.870 0.231 0.000 1.111 391 L CA 1.822 56.809 54.840 0.245 0.000 0.770 391 L CB -0.640 41.605 42.059 0.310 0.000 0.900 391 L HN 0.009 nan 8.230 nan 0.000 0.441 392 D N -0.807 119.706 120.400 0.188 0.000 3.866 392 D HA -0.370 4.270 4.640 -0.000 0.000 0.210 392 D C 2.098 178.531 176.300 0.222 0.000 1.279 392 D CA 2.202 56.278 54.000 0.126 0.000 0.868 392 D CB -0.663 40.179 40.800 0.071 0.000 0.938 392 D HN 0.548 nan 8.370 nan 0.000 0.571 393 H N 1.031 120.189 119.070 0.147 0.000 2.319 393 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 393 H C 2.071 177.504 175.328 0.175 0.000 1.092 393 H CA 2.025 58.159 56.048 0.143 0.000 1.302 393 H CB 0.134 29.960 29.762 0.106 0.000 1.373 393 H HN 0.112 nan 8.280 nan 0.000 0.497 394 K N -0.058 120.523 120.400 0.301 0.000 1.991 394 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 394 K C 2.224 178.974 176.600 0.249 0.000 1.049 394 K CA 1.735 58.165 56.287 0.238 0.000 0.932 394 K CB -0.645 31.975 32.500 0.201 0.000 0.717 394 K HN 0.166 nan 8.250 nan 0.000 0.441 395 F N 2.268 122.315 119.950 0.161 0.000 2.063 395 F HA -0.388 4.139 4.527 -0.000 0.000 0.298 395 F C 1.724 177.626 175.800 0.171 0.000 1.105 395 F CA 1.871 60.004 58.000 0.222 0.000 1.215 395 F CB -0.212 38.850 39.000 0.103 0.000 0.972 395 F HN 0.088 nan 8.300 nan 0.000 0.483 396 D N 0.466 121.117 120.400 0.418 0.000 2.106 396 D HA -0.243 4.397 4.640 -0.000 0.000 0.191 396 D C 2.107 178.458 176.300 0.084 0.000 0.997 396 D CA 1.933 56.069 54.000 0.227 0.000 0.834 396 D CB -0.592 40.235 40.800 0.046 0.000 0.956 396 D HN 0.489 nan 8.370 nan 0.000 0.448 397 L N -1.389 119.830 121.223 -0.006 0.000 2.478 397 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 397 L C 1.790 178.689 176.870 0.049 0.000 1.140 397 L CA 0.619 55.439 54.840 -0.034 0.000 0.842 397 L CB 0.024 42.015 42.059 -0.113 0.000 0.953 397 L HN -0.017 nan 8.230 nan 0.000 0.452 398 M N -1.557 118.111 119.600 0.114 0.000 2.369 398 M HA -0.053 4.427 4.480 -0.000 0.000 0.254 398 M C 2.100 178.491 176.300 0.153 0.000 1.136 398 M CA 1.101 56.499 55.300 0.164 0.000 1.190 398 M CB -0.460 32.301 32.600 0.268 0.000 1.289 398 M HN 0.203 nan 8.290 nan 0.000 0.468 399 Y N 1.706 121.995 120.300 -0.019 0.000 2.219 399 Y HA -0.300 4.250 4.550 -0.000 0.000 0.283 399 Y C 2.238 178.077 175.900 -0.102 0.000 1.191 399 Y CA 1.590 59.576 58.100 -0.190 0.000 1.199 399 Y CB -0.516 37.674 38.460 -0.451 0.000 0.972 399 Y HN 0.302 nan 8.280 nan 0.000 0.527 400 A N -0.623 122.200 122.820 0.006 0.000 2.093 400 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 400 A C 1.901 179.416 177.584 -0.115 0.000 1.162 400 A CA 2.127 54.141 52.037 -0.039 0.000 0.655 400 A CB -0.436 18.566 19.000 0.003 0.000 0.805 400 A HN 0.456 nan 8.150 nan 0.000 0.461 401 K N -2.753 117.566 120.400 -0.136 0.000 2.536 401 K HA 0.244 4.564 4.320 -0.000 0.000 0.203 401 K C 0.483 176.970 176.600 -0.189 0.000 1.063 401 K CA -0.274 55.931 56.287 -0.136 0.000 1.063 401 K CB 0.731 33.181 32.500 -0.083 0.000 0.843 401 K HN 0.141 nan 8.250 nan 0.000 0.521 402 R N -1.212 119.096 120.500 -0.319 0.000 4.018 402 R HA -0.332 4.008 4.340 -0.000 0.000 0.412 402 R C 1.056 177.281 176.300 -0.125 0.000 1.112 402 R CA 1.200 57.097 56.100 -0.339 0.000 1.358 402 R CB -2.586 27.545 30.300 -0.281 0.000 1.925 402 R HN 0.416 nan 8.270 nan 0.000 0.561 403 A N -0.535 122.229 122.820 -0.094 0.000 3.958 403 A HA -0.352 3.968 4.320 -0.000 0.000 0.329 403 A C 1.523 178.974 177.584 -0.222 0.000 1.874 403 A CA 2.585 54.550 52.037 -0.121 0.000 0.886 403 A CB -1.655 17.387 19.000 0.069 0.000 1.111 403 A HN 0.341 nan 8.150 nan 0.000 0.396 404 F N -1.745 118.276 119.950 0.118 0.000 2.695 404 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 404 F C 1.985 177.937 175.800 0.254 0.000 1.091 404 F CA 0.636 58.731 58.000 0.159 0.000 1.300 404 F CB 0.441 39.473 39.000 0.054 0.000 1.071 404 F HN 0.230 nan 8.300 nan 0.000 0.578 405 V N 1.970 122.085 119.914 0.334 0.000 2.277 405 V HA -0.410 3.710 4.120 -0.000 0.000 0.255 405 V C 2.849 179.089 176.094 0.243 0.000 1.074 405 V CA 2.848 65.232 62.300 0.139 0.000 1.058 405 V CB -0.580 31.106 31.823 -0.228 0.000 0.656 405 V HN 0.615 nan 8.190 nan 0.000 0.449 406 H N -3.117 116.047 119.070 0.156 0.000 2.460 406 H HA -0.270 4.286 4.556 -0.000 0.000 0.297 406 H C 2.048 177.427 175.328 0.086 0.000 1.103 406 H CA 1.961 58.029 56.048 0.033 0.000 1.292 406 H CB -0.832 28.848 29.762 -0.136 0.000 1.376 406 H HN 0.633 nan 8.280 nan 0.000 0.531 407 W N 0.707 121.906 121.300 -0.167 0.000 2.421 407 W HA -0.083 4.577 4.660 -0.000 0.000 0.270 407 W C 1.557 178.119 176.519 0.072 0.000 1.233 407 W CA 0.704 58.032 57.345 -0.028 0.000 1.226 407 W CB -0.170 29.223 29.460 -0.112 0.000 1.121 407 W HN 0.181 nan 8.180 nan 0.000 0.579 408 Y N -1.079 119.438 120.300 0.361 0.000 2.190 408 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 408 Y C 2.357 178.429 175.900 0.287 0.000 1.115 408 Y CA 0.940 59.275 58.100 0.391 0.000 1.107 408 Y CB -1.260 37.529 38.460 0.547 0.000 1.033 408 Y HN -0.360 nan 8.280 nan 0.000 0.502 409 V N 0.379 120.523 119.914 0.384 0.000 2.511 409 V HA -0.350 3.770 4.120 -0.000 0.000 0.257 409 V C 2.357 178.554 176.094 0.171 0.000 1.088 409 V CA 1.846 64.277 62.300 0.218 0.000 1.098 409 V CB -1.770 30.132 31.823 0.131 0.000 0.674 409 V HN 0.601 nan 8.190 nan 0.000 0.470 410 G N -0.005 108.908 108.800 0.188 0.000 2.552 410 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 410 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 410 G C 1.405 176.392 174.900 0.145 0.000 1.240 410 G CA 0.787 45.971 45.100 0.139 0.000 0.796 410 G HN 0.509 nan 8.290 nan 0.000 0.568 411 E N 0.404 120.716 120.200 0.187 0.000 2.204 411 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 411 E C 1.883 178.577 176.600 0.156 0.000 0.990 411 E CA 1.162 57.666 56.400 0.173 0.000 0.821 411 E CB 0.017 29.830 29.700 0.187 0.000 0.750 411 E HN 0.563 nan 8.360 nan 0.000 0.477 412 G N -0.212 108.681 108.800 0.156 0.000 4.106 412 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.220 412 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.220 412 G C 0.233 175.142 174.900 0.014 0.000 0.853 412 G CA -0.129 45.006 45.100 0.059 0.000 0.920 412 G HN 0.031 nan 8.290 nan 0.000 0.715 413 M N 0.454 120.145 119.600 0.153 0.000 2.012 413 M HA 0.644 5.124 4.480 -0.000 0.000 0.248 413 M C 0.000 176.396 176.300 0.160 0.000 1.238 413 M CA -0.060 55.351 55.300 0.185 0.000 0.980 413 M CB 0.930 33.816 32.600 0.476 0.000 1.346 413 M HN 0.042 nan 8.290 nan 0.000 0.511 414 E N 0.159 120.479 120.200 0.199 0.000 2.185 414 E HA 0.103 4.453 4.350 -0.000 0.000 0.261 414 E C 0.136 176.857 176.600 0.200 0.000 0.879 414 E CA -0.200 56.291 56.400 0.150 0.000 0.756 414 E CB 1.046 30.807 29.700 0.102 0.000 1.152 414 E HN 0.537 nan 8.360 nan 0.000 0.416 415 E N 2.573 122.849 120.200 0.126 0.000 2.233 415 E HA -0.281 4.069 4.350 -0.000 0.000 0.210 415 E C 1.306 178.010 176.600 0.174 0.000 1.046 415 E CA 1.847 58.306 56.400 0.099 0.000 0.844 415 E CB 0.060 29.791 29.700 0.050 0.000 0.741 415 E HN 0.753 nan 8.360 nan 0.000 0.465 416 G N 0.044 108.929 108.800 0.142 0.000 2.603 416 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.214 416 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.214 416 G C 1.324 176.290 174.900 0.110 0.000 1.140 416 G CA 0.314 45.483 45.100 0.115 0.000 0.800 416 G HN 0.257 nan 8.290 nan 0.000 0.533 417 E N -0.530 119.762 120.200 0.154 0.000 2.204 417 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 417 E C 1.726 178.361 176.600 0.059 0.000 0.990 417 E CA 0.382 56.857 56.400 0.126 0.000 0.821 417 E CB -0.124 29.678 29.700 0.170 0.000 0.750 417 E HN 0.436 nan 8.360 nan 0.000 0.477 418 F N 0.488 120.378 119.950 -0.101 0.000 2.060 418 F HA -0.168 4.359 4.527 -0.000 0.000 0.295 418 F C 2.799 178.413 175.800 -0.309 0.000 1.120 418 F CA 1.227 59.081 58.000 -0.243 0.000 1.205 418 F CB -0.786 37.957 39.000 -0.428 0.000 0.986 418 F HN -0.048 nan 8.300 nan 0.000 0.470 419 S N -0.305 115.347 115.700 -0.081 0.000 2.401 419 S HA -0.337 4.133 4.470 -0.000 0.000 0.236 419 S C 2.122 176.630 174.600 -0.152 0.000 1.058 419 S CA 1.916 60.049 58.200 -0.113 0.000 1.151 419 S CB -0.560 62.639 63.200 -0.000 0.000 1.049 419 S HN 0.420 nan 8.310 nan 0.000 0.432 420 E N 0.101 120.224 120.200 -0.129 0.000 2.267 420 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 420 E C 1.911 178.246 176.600 -0.442 0.000 0.998 420 E CA 0.908 57.192 56.400 -0.193 0.000 0.830 420 E CB -0.126 29.527 29.700 -0.078 0.000 0.751 420 E HN 0.513 nan 8.360 nan 0.000 0.491 421 A N 0.667 123.202 122.820 -0.475 0.000 1.943 421 A HA -0.039 4.281 4.320 -0.000 0.000 0.213 421 A C 2.076 179.271 177.584 -0.647 0.000 1.181 421 A CA 0.727 52.335 52.037 -0.715 0.000 0.653 421 A CB -0.173 18.553 19.000 -0.457 0.000 0.833 421 A HN 0.026 nan 8.150 nan 0.000 0.451 422 R N 0.793 120.935 120.500 -0.598 0.000 2.081 422 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 422 R C 1.812 177.867 176.300 -0.409 0.000 1.131 422 R CA 1.809 57.538 56.100 -0.618 0.000 0.960 422 R CB -0.568 29.461 30.300 -0.452 0.000 0.856 422 R HN 0.558 nan 8.270 nan 0.000 0.436 423 E N 0.459 120.457 120.200 -0.337 0.000 2.114 423 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 423 E C 1.535 177.966 176.600 -0.281 0.000 1.008 423 E CA 1.708 57.953 56.400 -0.259 0.000 0.810 423 E CB -0.334 29.231 29.700 -0.224 0.000 0.739 423 E HN 0.409 nan 8.360 nan 0.000 0.456 424 D N -0.296 119.870 120.400 -0.390 0.000 2.123 424 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 424 D C 1.968 178.083 176.300 -0.307 0.000 0.976 424 D CA 0.693 54.491 54.000 -0.336 0.000 0.831 424 D CB 0.053 40.614 40.800 -0.399 0.000 0.974 424 D HN 0.018 nan 8.370 nan 0.000 0.469 425 M N 0.537 119.914 119.600 -0.371 0.000 2.059 425 M HA -0.095 4.385 4.480 -0.000 0.000 0.259 425 M C 2.431 178.579 176.300 -0.253 0.000 1.072 425 M CA 1.203 56.284 55.300 -0.366 0.000 1.117 425 M CB -1.410 30.950 32.600 -0.400 0.000 1.320 425 M HN 0.014 nan 8.290 nan 0.000 0.408 426 A N 0.642 123.331 122.820 -0.218 0.000 1.896 426 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 426 A C 2.440 179.950 177.584 -0.123 0.000 1.206 426 A CA 3.148 55.099 52.037 -0.142 0.000 0.647 426 A CB -1.238 17.686 19.000 -0.128 0.000 0.828 426 A HN 0.555 nan 8.150 nan 0.000 0.455 427 A N -1.125 121.609 122.820 -0.143 0.000 1.930 427 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 427 A C 2.180 179.689 177.584 -0.124 0.000 1.175 427 A CA 1.638 53.602 52.037 -0.122 0.000 0.627 427 A CB -0.576 18.349 19.000 -0.124 0.000 0.815 427 A HN 0.801 nan 8.150 nan 0.000 0.443 428 L N -0.022 121.104 121.223 -0.162 0.000 1.961 428 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 428 L C 2.186 179.031 176.870 -0.041 0.000 1.072 428 L CA 2.436 57.184 54.840 -0.154 0.000 0.749 428 L CB -0.681 41.212 42.059 -0.276 0.000 0.889 428 L HN 0.472 nan 8.230 nan 0.000 0.432 429 E N -0.300 119.869 120.200 -0.052 0.000 2.279 429 E HA -0.356 3.994 4.350 -0.000 0.000 0.205 429 E C 2.117 178.750 176.600 0.055 0.000 1.028 429 E CA 1.874 58.295 56.400 0.034 0.000 0.830 429 E CB -0.149 29.544 29.700 -0.011 0.000 0.736 429 E HN 0.506 nan 8.360 nan 0.000 0.478 430 K N 0.402 120.800 120.400 -0.004 0.000 2.044 430 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 430 K C 1.648 178.235 176.600 -0.021 0.000 1.049 430 K CA 1.293 57.571 56.287 -0.016 0.000 0.945 430 K CB 0.173 32.646 32.500 -0.046 0.000 0.724 430 K HN 0.020 nan 8.250 nan 0.000 0.440 431 D N 0.051 120.412 120.400 -0.065 0.000 2.123 431 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 431 D C 1.871 178.113 176.300 -0.097 0.000 0.992 431 D CA 1.364 55.283 54.000 -0.135 0.000 0.833 431 D CB -0.443 40.219 40.800 -0.231 0.000 0.954 431 D HN 0.312 nan 8.370 nan 0.000 0.455 432 Y N 1.332 121.616 120.300 -0.027 0.000 2.274 432 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 432 Y C 2.563 178.472 175.900 0.015 0.000 1.145 432 Y CA 0.955 59.067 58.100 0.020 0.000 1.203 432 Y CB 0.211 38.700 38.460 0.049 0.000 0.984 432 Y HN -0.030 nan 8.280 nan 0.000 0.533 433 E N -0.005 120.284 120.200 0.148 0.000 2.112 433 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 433 E C 1.345 177.974 176.600 0.048 0.000 0.979 433 E CA 0.594 57.040 56.400 0.077 0.000 0.814 433 E CB 0.004 29.730 29.700 0.043 0.000 0.762 433 E HN 0.551 nan 8.360 nan 0.000 0.460 434 E N 0.513 120.728 120.200 0.025 0.000 2.526 434 E HA -0.050 4.300 4.350 -0.000 0.000 0.198 434 E C 1.113 177.733 176.600 0.033 0.000 1.091 434 E CA -0.039 56.365 56.400 0.006 0.000 0.880 434 E CB 0.451 30.128 29.700 -0.039 0.000 0.873 434 E HN 0.045 nan 8.360 nan 0.000 0.527 435 V N -0.360 119.595 119.914 0.069 0.000 3.643 435 V HA 0.104 4.224 4.120 -0.000 0.000 0.280 435 V C 1.109 177.271 176.094 0.113 0.000 1.351 435 V CA 0.303 62.691 62.300 0.147 0.000 1.073 435 V CB 0.782 32.716 31.823 0.185 0.000 0.863 435 V HN 0.142 nan 8.190 nan 0.000 0.436 436 G N 0.405 109.244 108.800 0.065 0.000 2.378 436 G HA2 0.529 4.489 3.960 -0.000 0.000 0.255 436 G HA3 0.529 4.489 3.960 -0.000 0.000 0.255 436 G C 0.214 175.134 174.900 0.034 0.000 1.270 436 G CA 0.642 45.758 45.100 0.028 0.000 0.876 436 G HN 0.947 nan 8.290 nan 0.000 0.521 437 V N 0.577 120.496 119.914 0.007 0.000 3.715 437 V HA 0.192 4.312 4.120 -0.000 0.000 0.483 437 V C 0.598 176.731 176.094 0.065 0.000 1.513 437 V CA 2.298 64.611 62.300 0.021 0.000 2.204 437 V CB -1.143 30.691 31.823 0.018 0.000 2.201 437 V HN 2.587 nan 8.190 nan 0.000 0.510 438 D N 0.000 120.437 120.400 0.062 0.000 6.856 438 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 438 D CA 0.000 54.045 54.000 0.075 0.000 0.868 438 D CB 0.000 40.872 40.800 0.120 0.000 0.688 438 D HN 0.000 nan 8.370 nan 0.000 0.683