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 2z2o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFKLQELNL TNQDTGPYGI TVSDKGKVWI TQHKANMISC INLDGKITEY DATA SEQUENCE PLPTPDAKVM CLTISSDGEV WFTENAANKI GRITKKGIIK EYTLPNPDSA DATA SEQUENCE PYGITEGPNG DIWFTEMNGN RIGRITDDGK IREYELPNKG SYPSFITLGS DATA SEQUENCE DNALWFTENQ NNAIGRITES GDITEFKIPT PASGPVGITK GNDDALWFVE DATA SEQUENCE IIGNKIGRIT TSGEITEFKI PTPNARPHAI TAGAGIDLWF TEWGANKIGR DATA SEQUENCE LTSNNIIEEY PIQIKSAEPH GICFDGETIW FAMECDKIGK LTLIKDNM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.453 176.300 0.254 0.000 1.140 1 M CA 0.000 55.394 55.300 0.156 0.000 0.988 1 M CB 0.000 32.697 32.600 0.161 0.000 1.302 2 E N 1.679 122.030 120.200 0.251 0.000 2.602 2 E HA 0.863 5.210 4.350 -0.004 0.000 0.255 2 E C -0.790 176.061 176.600 0.418 0.000 1.268 2 E CA -0.297 56.346 56.400 0.405 0.000 1.007 2 E CB 1.370 31.226 29.700 0.260 0.000 1.208 2 E HN 0.476 nan 8.360 nan 0.000 0.584 3 F N -1.619 118.410 119.950 0.131 0.000 2.745 3 F HA 0.705 5.226 4.527 -0.010 0.000 0.316 3 F C -1.452 174.367 175.800 0.033 0.000 1.155 3 F CA -1.332 56.714 58.000 0.076 0.000 0.937 3 F CB 1.109 40.155 39.000 0.077 0.000 1.361 3 F HN 0.085 nan 8.300 nan 0.000 0.472 4 K N 1.733 122.166 120.400 0.055 0.000 2.443 4 K HA 0.703 5.021 4.320 -0.004 0.000 0.252 4 K C -2.481 174.172 176.600 0.088 0.000 0.933 4 K CA -0.701 55.541 56.287 -0.074 0.000 0.792 4 K CB 1.908 34.370 32.500 -0.065 0.000 1.185 4 K HN 0.856 nan 8.250 nan 0.000 0.425 5 L N 3.166 124.423 121.223 0.057 0.000 2.349 5 L HA 0.543 4.880 4.340 -0.004 0.000 0.278 5 L C -1.174 175.696 176.870 0.000 0.000 0.996 5 L CA -0.042 54.862 54.840 0.107 0.000 0.825 5 L CB 1.664 43.887 42.059 0.274 0.000 1.243 5 L HN 0.820 nan 8.230 nan 0.000 0.412 6 Q N 2.711 122.470 119.800 -0.069 0.000 2.342 6 Q HA 0.558 4.895 4.340 -0.004 0.000 0.267 6 Q C -1.252 174.675 176.000 -0.121 0.000 1.038 6 Q CA -0.700 55.047 55.803 -0.093 0.000 0.832 6 Q CB 1.930 30.590 28.738 -0.129 0.000 1.323 6 Q HN 0.666 nan 8.270 nan 0.000 0.448 7 E N 1.987 122.139 120.200 -0.081 0.000 2.179 7 E HA 0.416 4.764 4.350 -0.004 0.000 0.275 7 E C -1.298 175.266 176.600 -0.060 0.000 0.945 7 E CA -0.608 55.742 56.400 -0.083 0.000 0.792 7 E CB 1.525 31.204 29.700 -0.035 0.000 1.125 7 E HN 0.479 nan 8.360 nan 0.000 0.397 8 L N 0.253 121.446 121.223 -0.051 0.000 2.342 8 L HA 0.649 4.986 4.340 -0.004 0.000 0.271 8 L C -0.835 176.035 176.870 -0.001 0.000 1.008 8 L CA -0.599 54.233 54.840 -0.013 0.000 0.818 8 L CB 1.729 43.799 42.059 0.019 0.000 1.296 8 L HN 0.229 nan 8.230 nan 0.000 0.427 9 N N 1.976 120.677 118.700 0.000 0.000 2.479 9 N HA 0.638 5.376 4.740 -0.004 0.000 0.285 9 N C -0.686 174.824 175.510 -0.001 0.000 1.075 9 N CA -0.480 52.571 53.050 0.002 0.000 0.967 9 N CB 1.230 39.716 38.487 -0.002 0.000 1.137 9 N HN 0.589 nan 8.380 nan 0.000 0.472 10 L N 0.483 121.707 121.223 0.002 0.000 2.488 10 L HA 0.287 4.624 4.340 -0.004 0.000 0.249 10 L C 1.628 178.490 176.870 -0.014 0.000 1.151 10 L CA -0.475 54.361 54.840 -0.007 0.000 0.806 10 L CB 0.480 42.540 42.059 0.002 0.000 1.261 10 L HN 0.597 nan 8.230 nan 0.000 0.484 11 T N -0.852 113.687 114.554 -0.024 0.000 2.821 11 T HA -0.061 4.286 4.350 -0.004 0.000 0.267 11 T C 0.445 175.132 174.700 -0.022 0.000 1.046 11 T CA 1.251 63.334 62.100 -0.029 0.000 1.139 11 T CB -0.268 68.575 68.868 -0.042 0.000 0.871 11 T HN 0.501 nan 8.240 nan 0.000 0.454 12 N N 0.586 119.276 118.700 -0.017 0.000 2.402 12 N HA 0.344 5.081 4.740 -0.004 0.000 0.294 12 N C -0.693 174.815 175.510 -0.003 0.000 1.203 12 N CA -0.938 52.105 53.050 -0.011 0.000 0.838 12 N CB 1.282 39.761 38.487 -0.014 0.000 1.306 12 N HN 0.143 nan 8.380 nan 0.000 0.510 13 Q N 0.328 120.129 119.800 0.001 0.000 2.212 13 Q HA 0.236 4.573 4.340 -0.004 0.000 0.238 13 Q C -0.713 175.293 176.000 0.010 0.000 0.955 13 Q CA -0.303 55.506 55.803 0.010 0.000 0.906 13 Q CB 0.777 29.522 28.738 0.013 0.000 1.215 13 Q HN 0.689 nan 8.270 nan 0.000 0.478 14 D N 0.077 120.490 120.400 0.022 0.000 2.723 14 D HA -0.158 4.479 4.640 -0.004 0.000 0.236 14 D C 0.373 176.668 176.300 -0.007 0.000 1.138 14 D CA 1.431 55.444 54.000 0.022 0.000 0.676 14 D CB -1.012 39.800 40.800 0.021 0.000 1.069 14 D HN 0.806 nan 8.370 nan 0.000 0.430 15 T N -2.968 111.583 114.554 -0.005 0.000 3.100 15 T HA 0.368 4.716 4.350 -0.004 0.000 0.253 15 T C 1.604 176.248 174.700 -0.093 0.000 1.118 15 T CA 0.651 62.727 62.100 -0.039 0.000 1.058 15 T CB 0.320 69.179 68.868 -0.014 0.000 0.953 15 T HN 1.167 nan 8.240 nan 0.000 0.515 16 G N 3.094 111.861 108.800 -0.055 0.000 2.324 16 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.292 16 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.292 16 G C -2.462 172.536 174.900 0.164 0.000 1.079 16 G CA -0.479 44.579 45.100 -0.070 0.000 1.026 16 G HN 0.560 nan 8.290 nan 0.000 0.506 17 P HA 0.205 nan 4.420 nan 0.000 0.265 17 P C -0.016 177.528 177.300 0.405 0.000 1.193 17 P CA 0.284 63.537 63.100 0.255 0.000 0.765 17 P CB 0.965 32.783 31.700 0.197 0.000 0.823 18 Y N 2.925 123.345 120.300 0.200 0.000 3.280 18 Y HA 0.388 4.936 4.550 -0.003 0.000 0.195 18 Y C 1.080 177.093 175.900 0.188 0.000 0.916 18 Y CA 0.667 58.843 58.100 0.127 0.000 1.655 18 Y CB 0.148 38.613 38.460 0.008 0.000 1.472 18 Y HN 0.415 nan 8.280 nan 0.000 0.384 19 G N 1.568 110.563 108.800 0.325 0.000 2.425 19 G HA2 0.508 4.466 3.960 -0.004 0.000 0.302 19 G HA3 0.508 4.466 3.960 -0.004 0.000 0.302 19 G C -1.638 173.387 174.900 0.210 0.000 1.159 19 G CA -0.347 44.894 45.100 0.236 0.000 0.865 19 G HN 0.328 nan 8.290 nan 0.000 0.515 20 I N -0.042 120.650 120.570 0.205 0.000 2.722 20 I HA 0.632 4.800 4.170 -0.004 0.000 0.292 20 I C -0.691 175.527 176.117 0.169 0.000 1.267 20 I CA -0.366 61.042 61.300 0.181 0.000 1.036 20 I CB 2.465 40.579 38.000 0.190 0.000 1.281 20 I HN 0.710 nan 8.210 nan 0.000 0.423 21 T N 5.007 119.645 114.554 0.140 0.000 2.816 21 T HA 0.742 5.090 4.350 -0.004 0.000 0.299 21 T C -1.881 172.860 174.700 0.068 0.000 1.230 21 T CA -0.397 61.775 62.100 0.119 0.000 1.007 21 T CB 1.737 70.679 68.868 0.123 0.000 1.289 21 T HN 0.306 nan 8.240 nan 0.000 0.508 22 V N 2.888 122.827 119.914 0.042 0.000 2.638 22 V HA 0.588 4.706 4.120 -0.004 0.000 0.306 22 V C 0.417 176.541 176.094 0.050 0.000 1.052 22 V CA -0.931 61.356 62.300 -0.021 0.000 0.885 22 V CB 1.814 33.553 31.823 -0.140 0.000 0.999 22 V HN 1.106 nan 8.190 nan 0.000 0.424 23 S N 1.643 117.402 115.700 0.099 0.000 2.600 23 S HA 0.096 4.563 4.470 -0.004 0.000 0.265 23 S C 0.976 175.605 174.600 0.047 0.000 1.325 23 S CA 0.249 58.505 58.200 0.094 0.000 1.002 23 S CB 0.782 64.076 63.200 0.158 0.000 0.921 23 S HN 0.913 nan 8.310 nan 0.000 0.554 24 D N 0.349 120.776 120.400 0.046 0.000 2.309 24 D HA -0.101 4.537 4.640 -0.004 0.000 0.212 24 D C 0.959 177.274 176.300 0.025 0.000 0.968 24 D CA 0.987 55.007 54.000 0.032 0.000 0.882 24 D CB -0.136 40.685 40.800 0.035 0.000 0.918 24 D HN 0.410 nan 8.370 nan 0.000 0.503 25 K N -0.608 119.811 120.400 0.032 0.000 2.372 25 K HA 0.302 4.620 4.320 -0.004 0.000 0.200 25 K C 1.302 177.907 176.600 0.007 0.000 1.022 25 K CA 0.437 56.738 56.287 0.023 0.000 1.125 25 K CB 0.700 33.220 32.500 0.033 0.000 0.855 25 K HN 0.330 nan 8.250 nan 0.000 0.524 26 G N 1.611 110.407 108.800 -0.006 0.000 2.157 26 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.239 26 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.239 26 G C -0.167 174.667 174.900 -0.111 0.000 0.982 26 G CA -0.231 44.844 45.100 -0.042 0.000 0.650 26 G HN 0.247 nan 8.290 nan 0.000 0.527 27 K N 0.490 120.844 120.400 -0.077 0.000 2.276 27 K HA 0.516 4.833 4.320 -0.004 0.000 0.283 27 K C 0.198 176.662 176.600 -0.227 0.000 1.044 27 K CA -0.467 55.722 56.287 -0.163 0.000 0.944 27 K CB 2.102 34.541 32.500 -0.101 0.000 1.012 27 K HN 0.033 nan 8.250 nan 0.000 0.472 28 V N 3.661 123.309 119.914 -0.443 0.000 2.439 28 V HA 0.254 4.372 4.120 -0.004 0.000 0.282 28 V C -0.810 175.069 176.094 -0.357 0.000 1.039 28 V CA -0.683 61.342 62.300 -0.460 0.000 0.913 28 V CB 0.519 31.845 31.823 -0.828 0.000 0.983 28 V HN 0.661 nan 8.190 nan 0.000 0.460 29 W N 5.149 126.352 121.300 -0.162 0.000 2.587 29 W HA 0.791 5.448 4.660 -0.004 0.000 0.324 29 W C -0.438 176.052 176.519 -0.048 0.000 1.040 29 W CA -0.326 56.968 57.345 -0.084 0.000 1.222 29 W CB 1.448 30.869 29.460 -0.065 0.000 1.381 29 W HN 0.333 nan 8.180 nan 0.000 0.483 30 I N 2.423 123.103 120.570 0.184 0.000 2.647 30 I HA 0.424 4.592 4.170 -0.004 0.000 0.295 30 I C 0.224 176.418 176.117 0.128 0.000 1.078 30 I CA -1.078 60.305 61.300 0.138 0.000 1.048 30 I CB 2.335 40.386 38.000 0.085 0.000 1.239 30 I HN 0.332 nan 8.210 nan 0.000 0.421 31 T N 1.424 116.059 114.554 0.135 0.000 2.907 31 T HA 0.532 4.880 4.350 -0.004 0.000 0.284 31 T C -0.483 174.293 174.700 0.126 0.000 1.004 31 T CA -0.720 61.435 62.100 0.092 0.000 1.063 31 T CB 1.463 70.396 68.868 0.110 0.000 0.992 31 T HN 0.600 nan 8.240 nan 0.000 0.483 32 Q N 1.172 121.015 119.800 0.071 0.000 2.490 32 Q HA 0.225 4.563 4.340 -0.004 0.000 0.255 32 Q C 0.216 176.221 176.000 0.009 0.000 0.997 32 Q CA -0.635 55.201 55.803 0.056 0.000 0.709 32 Q CB 1.046 29.794 28.738 0.016 0.000 1.255 32 Q HN 1.077 nan 8.270 nan 0.000 0.486 33 H N 0.744 119.823 119.070 0.016 0.000 2.470 33 H HA 0.065 4.618 4.556 -0.004 0.000 0.289 33 H C 0.922 176.244 175.328 -0.011 0.000 1.033 33 H CA 1.113 57.137 56.048 -0.039 0.000 1.331 33 H CB 0.421 30.101 29.762 -0.138 0.000 1.414 33 H HN 0.258 nan 8.280 nan 0.000 0.545 34 K N 0.469 120.530 120.400 -0.566 0.000 2.098 34 K HA 0.201 4.518 4.320 -0.004 0.000 0.203 34 K C 2.399 178.925 176.600 -0.124 0.000 1.051 34 K CA 0.741 56.851 56.287 -0.295 0.000 0.957 34 K CB 0.074 32.408 32.500 -0.278 0.000 0.738 34 K HN 0.355 nan 8.250 nan 0.000 0.447 35 A N 1.475 124.231 122.820 -0.106 0.000 2.119 35 A HA -0.114 4.204 4.320 -0.004 0.000 0.217 35 A C 0.519 178.081 177.584 -0.037 0.000 1.153 35 A CA 0.796 52.800 52.037 -0.054 0.000 0.692 35 A CB -0.495 18.480 19.000 -0.042 0.000 0.799 35 A HN 0.533 nan 8.150 nan 0.000 0.458 36 N N -1.473 117.205 118.700 -0.036 0.000 2.746 36 N HA -0.146 4.592 4.740 -0.004 0.000 0.250 36 N C -0.227 175.264 175.510 -0.032 0.000 1.055 36 N CA 1.325 54.363 53.050 -0.020 0.000 0.699 36 N CB -1.413 37.070 38.487 -0.006 0.000 0.919 36 N HN 0.818 nan 8.380 nan 0.000 0.548 37 M N -2.134 117.440 119.600 -0.044 0.000 2.683 37 M HA 0.607 5.085 4.480 -0.004 0.000 0.274 37 M C -1.207 175.054 176.300 -0.065 0.000 1.272 37 M CA -0.983 54.287 55.300 -0.049 0.000 0.833 37 M CB 1.705 34.294 32.600 -0.018 0.000 1.708 37 M HN -0.062 nan 8.290 nan 0.000 0.463 38 I N 1.191 121.737 120.570 -0.040 0.000 2.474 38 I HA 0.563 4.730 4.170 -0.004 0.000 0.294 38 I C -0.715 175.498 176.117 0.160 0.000 1.005 38 I CA -0.582 60.729 61.300 0.019 0.000 1.113 38 I CB 2.465 40.408 38.000 -0.095 0.000 1.289 38 I HN 0.776 nan 8.210 nan 0.000 0.436 39 S N 3.956 119.723 115.700 0.113 0.000 2.536 39 S HA 0.528 4.996 4.470 -0.004 0.000 0.298 39 S C -0.827 173.684 174.600 -0.148 0.000 1.083 39 S CA -0.654 57.563 58.200 0.029 0.000 0.995 39 S CB 1.804 64.984 63.200 -0.033 0.000 1.058 39 S HN 0.773 nan 8.310 nan 0.000 0.488 40 C N 2.349 121.417 119.300 -0.387 0.000 2.417 40 C HA 0.819 5.276 4.460 -0.004 0.000 0.324 40 C C -0.594 174.105 174.990 -0.485 0.000 1.240 40 C CA -0.936 57.576 59.018 -0.844 0.000 1.632 40 C CB -1.010 25.688 27.740 -1.737 0.000 2.241 40 C HN 0.815 nan 8.230 nan 0.000 0.499 41 I N 4.325 124.626 120.570 -0.448 0.000 2.355 41 I HA 0.310 4.477 4.170 -0.004 0.000 0.288 41 I C 0.184 176.133 176.117 -0.281 0.000 0.999 41 I CA 0.030 61.159 61.300 -0.284 0.000 1.163 41 I CB 0.854 38.720 38.000 -0.224 0.000 1.316 41 I HN 0.809 nan 8.210 nan 0.000 0.454 42 N N 4.769 123.349 118.700 -0.200 0.000 2.347 42 N HA 0.219 4.956 4.740 -0.004 0.000 0.253 42 N C 0.984 176.440 175.510 -0.090 0.000 1.274 42 N CA -0.099 52.865 53.050 -0.143 0.000 0.941 42 N CB 0.876 39.303 38.487 -0.100 0.000 1.200 42 N HN 0.553 nan 8.380 nan 0.000 0.514 43 L N -0.085 121.105 121.223 -0.055 0.000 2.129 43 L HA -0.196 4.142 4.340 -0.004 0.000 0.212 43 L C 1.159 178.027 176.870 -0.003 0.000 1.087 43 L CA 1.626 56.459 54.840 -0.013 0.000 0.757 43 L CB -0.710 41.347 42.059 -0.003 0.000 0.896 43 L HN 0.735 nan 8.230 nan 0.000 0.434 44 D N -0.749 119.640 120.400 -0.018 0.000 2.363 44 D HA -0.021 4.616 4.640 -0.004 0.000 0.226 44 D C 1.440 177.731 176.300 -0.015 0.000 1.020 44 D CA 0.895 54.886 54.000 -0.014 0.000 0.892 44 D CB 0.026 40.815 40.800 -0.018 0.000 0.900 44 D HN 0.314 nan 8.370 nan 0.000 0.531 45 G N 0.088 108.876 108.800 -0.019 0.000 2.176 45 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.253 45 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.253 45 G C 0.222 175.098 174.900 -0.040 0.000 0.979 45 G CA 0.179 45.270 45.100 -0.016 0.000 0.641 45 G HN 0.599 nan 8.290 nan 0.000 0.530 46 K N 0.704 121.071 120.400 -0.055 0.000 2.298 46 K HA 0.538 4.855 4.320 -0.004 0.000 0.280 46 K C 0.051 176.593 176.600 -0.098 0.000 1.032 46 K CA -0.448 55.799 56.287 -0.067 0.000 0.958 46 K CB 0.192 32.654 32.500 -0.064 0.000 0.978 46 K HN 0.270 nan 8.250 nan 0.000 0.472 47 I N 3.047 123.558 120.570 -0.098 0.000 2.359 47 I HA 0.133 4.301 4.170 -0.004 0.000 0.294 47 I C -0.113 175.918 176.117 -0.143 0.000 0.987 47 I CA -0.465 60.759 61.300 -0.125 0.000 1.225 47 I CB 1.991 39.932 38.000 -0.097 0.000 1.366 47 I HN 0.496 nan 8.210 nan 0.000 0.466 48 T N 5.441 119.885 114.554 -0.183 0.000 2.779 48 T HA 0.332 4.679 4.350 -0.004 0.000 0.280 48 T C -0.375 174.166 174.700 -0.263 0.000 0.987 48 T CA -0.714 61.246 62.100 -0.232 0.000 0.966 48 T CB 0.946 69.675 68.868 -0.231 0.000 0.933 48 T HN 0.460 nan 8.240 nan 0.000 0.442 49 E N 1.862 121.878 120.200 -0.306 0.000 2.231 49 E HA 0.309 4.657 4.350 -0.004 0.000 0.277 49 E C -1.163 175.179 176.600 -0.430 0.000 0.999 49 E CA -0.639 55.622 56.400 -0.232 0.000 0.827 49 E CB 1.287 30.903 29.700 -0.140 0.000 1.101 49 E HN 0.596 nan 8.360 nan 0.000 0.393 50 Y N 2.173 122.455 120.300 -0.031 0.000 2.805 50 Y HA 0.243 4.791 4.550 -0.004 0.000 0.339 50 Y C -2.240 173.630 175.900 -0.050 0.000 1.012 50 Y CA -2.687 55.403 58.100 -0.017 0.000 1.262 50 Y CB 0.833 39.309 38.460 0.027 0.000 1.100 50 Y HN 0.350 nan 8.280 nan 0.000 0.559 51 P HA 0.066 nan 4.420 nan 0.000 0.271 51 P C -0.070 177.245 177.300 0.025 0.000 1.216 51 P CA -0.021 63.086 63.100 0.011 0.000 0.771 51 P CB 1.009 32.704 31.700 -0.009 0.000 0.864 52 L N 5.466 126.692 121.223 0.006 0.000 2.439 52 L HA 0.088 4.425 4.340 -0.004 0.000 0.269 52 L C -0.982 175.911 176.870 0.038 0.000 1.179 52 L CA -1.384 53.476 54.840 0.034 0.000 0.828 52 L CB 0.122 42.204 42.059 0.038 0.000 1.106 52 L HN 0.291 nan 8.230 nan 0.000 0.467 53 P HA -0.064 nan 4.420 nan 0.000 0.218 53 P C 0.262 177.571 177.300 0.015 0.000 1.149 53 P CA 0.993 64.106 63.100 0.022 0.000 0.817 53 P CB 0.188 31.894 31.700 0.010 0.000 0.785 54 T N 2.304 116.874 114.554 0.026 0.000 2.743 54 T HA 0.320 4.667 4.350 -0.004 0.000 0.293 54 T C -2.464 172.250 174.700 0.023 0.000 0.945 54 T CA -1.466 60.646 62.100 0.021 0.000 1.030 54 T CB 0.742 69.623 68.868 0.022 0.000 0.912 54 T HN -0.068 nan 8.240 nan 0.000 0.483 55 P HA 0.189 nan 4.420 nan 0.000 0.272 55 P C -0.139 177.173 177.300 0.019 0.000 1.223 55 P CA -0.146 62.963 63.100 0.014 0.000 0.784 55 P CB 0.315 32.021 31.700 0.009 0.000 0.923 56 D N 0.115 120.527 120.400 0.020 0.000 2.689 56 D HA -0.189 4.448 4.640 -0.004 0.000 0.237 56 D C 0.766 177.086 176.300 0.032 0.000 1.148 56 D CA 1.233 55.249 54.000 0.026 0.000 0.656 56 D CB -1.345 39.469 40.800 0.024 0.000 1.050 56 D HN 0.506 nan 8.370 nan 0.000 0.426 57 A N 0.366 123.209 122.820 0.038 0.000 2.178 57 A HA 0.030 4.347 4.320 -0.004 0.000 0.211 57 A C 1.274 178.886 177.584 0.046 0.000 1.157 57 A CA 1.038 53.103 52.037 0.046 0.000 0.780 57 A CB 0.130 19.170 19.000 0.067 0.000 0.828 57 A HN 0.308 nan 8.150 nan 0.000 0.476 58 K N -0.030 120.397 120.400 0.045 0.000 4.007 58 K HA -0.143 4.175 4.320 -0.004 0.000 0.279 58 K C -0.290 176.319 176.600 0.014 0.000 0.919 58 K CA 0.379 56.686 56.287 0.034 0.000 0.800 58 K CB -1.700 30.803 32.500 0.005 0.000 1.572 58 K HN 0.420 nan 8.250 nan 0.000 0.443 59 V N 4.609 124.546 119.914 0.038 0.000 2.540 59 V HA -0.075 4.043 4.120 -0.004 0.000 0.297 59 V C 1.216 177.296 176.094 -0.024 0.000 1.024 59 V CA 0.343 62.668 62.300 0.043 0.000 1.105 59 V CB 0.799 32.623 31.823 0.001 0.000 0.938 59 V HN 0.573 nan 8.190 nan 0.000 0.482 60 M N 5.088 124.668 119.600 -0.034 0.000 3.093 60 M HA 0.270 4.747 4.480 -0.004 0.000 0.193 60 M C 0.619 176.944 176.300 0.042 0.000 1.571 60 M CA 0.681 55.906 55.300 -0.125 0.000 1.464 60 M CB -0.004 32.469 32.600 -0.210 0.000 0.940 60 M HN 0.572 nan 8.290 nan 0.000 0.561 61 C N 2.292 121.541 119.300 -0.084 0.000 2.349 61 C HA 0.827 5.285 4.460 -0.004 0.000 0.361 61 C C 0.198 175.235 174.990 0.078 0.000 1.189 61 C CA -0.978 58.010 59.018 -0.051 0.000 2.155 61 C CB 1.399 28.975 27.740 -0.274 0.000 2.336 61 C HN 0.587 nan 8.230 nan 0.000 0.540 62 L N -0.217 121.073 121.223 0.112 0.000 2.469 62 L HA 0.933 5.270 4.340 -0.004 0.000 0.256 62 L C -0.835 176.113 176.870 0.130 0.000 1.006 62 L CA -0.089 54.846 54.840 0.158 0.000 0.832 62 L CB 2.075 44.224 42.059 0.151 0.000 1.421 62 L HN 0.605 nan 8.230 nan 0.000 0.410 63 T N 1.064 115.697 114.554 0.131 0.000 2.894 63 T HA 0.640 4.988 4.350 -0.004 0.000 0.309 63 T C -1.268 173.470 174.700 0.064 0.000 1.208 63 T CA -0.406 61.756 62.100 0.103 0.000 1.016 63 T CB 1.604 70.544 68.868 0.119 0.000 1.192 63 T HN 0.581 nan 8.240 nan 0.000 0.491 64 I N 3.890 124.469 120.570 0.015 0.000 2.321 64 I HA 0.360 4.528 4.170 -0.004 0.000 0.291 64 I C 0.996 177.141 176.117 0.047 0.000 0.998 64 I CA -0.551 60.728 61.300 -0.034 0.000 1.227 64 I CB 1.705 39.640 38.000 -0.108 0.000 1.368 64 I HN 0.707 nan 8.210 nan 0.000 0.466 65 S N 3.360 119.127 115.700 0.111 0.000 2.655 65 S HA 0.221 4.688 4.470 -0.004 0.000 0.265 65 S C 1.130 175.771 174.600 0.068 0.000 1.240 65 S CA -0.613 57.649 58.200 0.102 0.000 0.986 65 S CB 1.360 64.669 63.200 0.181 0.000 0.985 65 S HN 0.581 nan 8.310 nan 0.000 0.562 66 S N 1.200 116.934 115.700 0.057 0.000 2.419 66 S HA -0.111 4.357 4.470 -0.004 0.000 0.235 66 S C 1.335 175.967 174.600 0.053 0.000 1.019 66 S CA 1.374 59.603 58.200 0.049 0.000 0.982 66 S CB -0.625 62.601 63.200 0.043 0.000 0.789 66 S HN 0.932 nan 8.310 nan 0.000 0.490 67 D N 0.058 120.500 120.400 0.070 0.000 2.319 67 D HA 0.188 4.826 4.640 -0.004 0.000 0.230 67 D C 1.197 177.527 176.300 0.049 0.000 1.094 67 D CA 0.680 54.718 54.000 0.064 0.000 0.856 67 D CB -0.484 40.363 40.800 0.079 0.000 0.915 67 D HN 0.374 nan 8.370 nan 0.000 0.517 68 G N 0.239 109.061 108.800 0.037 0.000 2.179 68 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.260 68 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.260 68 G C 0.030 174.890 174.900 -0.066 0.000 0.977 68 G CA 0.205 45.304 45.100 -0.002 0.000 0.641 68 G HN 0.491 nan 8.290 nan 0.000 0.533 69 E N -0.264 119.923 120.200 -0.022 0.000 2.373 69 E HA 0.459 4.807 4.350 -0.004 0.000 0.263 69 E C -0.029 176.473 176.600 -0.162 0.000 1.073 69 E CA -0.387 55.942 56.400 -0.119 0.000 0.894 69 E CB 1.811 31.460 29.700 -0.085 0.000 1.008 69 E HN 0.106 nan 8.360 nan 0.000 0.420 70 V N 2.849 122.538 119.914 -0.374 0.000 2.370 70 V HA 0.214 4.332 4.120 -0.004 0.000 0.283 70 V C -0.940 175.040 176.094 -0.190 0.000 1.023 70 V CA -0.610 61.474 62.300 -0.360 0.000 0.857 70 V CB 0.245 31.618 31.823 -0.750 0.000 0.985 70 V HN 0.569 nan 8.190 nan 0.000 0.443 71 W N 5.786 127.049 121.300 -0.062 0.000 2.606 71 W HA 0.790 5.447 4.660 -0.004 0.000 0.332 71 W C -0.370 176.182 176.519 0.055 0.000 1.052 71 W CA -0.671 56.644 57.345 -0.050 0.000 1.223 71 W CB 1.640 31.058 29.460 -0.069 0.000 1.383 71 W HN 0.578 nan 8.180 nan 0.000 0.524 72 F N -0.721 119.297 119.950 0.112 0.000 2.685 72 F HA 0.830 5.355 4.527 -0.004 0.000 0.315 72 F C -0.324 175.468 175.800 -0.013 0.000 1.126 72 F CA -1.531 56.487 58.000 0.030 0.000 0.950 72 F CB 1.041 40.035 39.000 -0.010 0.000 1.360 72 F HN 0.180 nan 8.300 nan 0.000 0.469 73 T N -1.587 113.065 114.554 0.163 0.000 2.824 73 T HA 0.512 4.859 4.350 -0.004 0.000 0.280 73 T C -0.925 173.850 174.700 0.126 0.000 0.995 73 T CA -0.702 61.408 62.100 0.017 0.000 1.009 73 T CB 1.540 70.384 68.868 -0.041 0.000 0.955 73 T HN 0.728 nan 8.240 nan 0.000 0.452 74 E N 2.761 122.997 120.200 0.061 0.000 2.103 74 E HA 0.162 4.509 4.350 -0.004 0.000 0.254 74 E C 0.844 177.464 176.600 0.034 0.000 0.940 74 E CA -0.527 55.923 56.400 0.082 0.000 0.771 74 E CB 0.699 30.452 29.700 0.088 0.000 1.153 74 E HN 0.691 nan 8.360 nan 0.000 0.428 75 N N 2.817 121.540 118.700 0.038 0.000 2.166 75 N HA -0.188 4.549 4.740 -0.004 0.000 0.186 75 N C 1.330 176.859 175.510 0.032 0.000 1.019 75 N CA 1.418 54.495 53.050 0.046 0.000 0.856 75 N CB 0.240 38.768 38.487 0.067 0.000 0.993 75 N HN 0.438 nan 8.380 nan 0.000 0.426 76 A N -0.061 122.775 122.820 0.026 0.000 2.030 76 A HA 0.358 4.676 4.320 -0.004 0.000 0.215 76 A C 1.982 179.578 177.584 0.021 0.000 1.164 76 A CA 0.911 52.962 52.037 0.023 0.000 0.697 76 A CB -0.161 18.854 19.000 0.025 0.000 0.827 76 A HN 0.385 nan 8.150 nan 0.000 0.457 77 A N -1.136 121.697 122.820 0.021 0.000 2.238 77 A HA 0.311 4.629 4.320 -0.004 0.000 0.210 77 A C 0.830 178.417 177.584 0.005 0.000 1.179 77 A CA 0.658 52.704 52.037 0.015 0.000 0.827 77 A CB -0.414 18.598 19.000 0.021 0.000 0.856 77 A HN 0.640 nan 8.150 nan 0.000 0.488 78 N N -1.008 117.693 118.700 0.002 0.000 2.783 78 N HA -0.141 4.597 4.740 -0.004 0.000 0.247 78 N C -0.756 174.738 175.510 -0.027 0.000 1.089 78 N CA 1.265 54.310 53.050 -0.007 0.000 0.690 78 N CB -1.392 37.095 38.487 -0.000 0.000 0.991 78 N HN 0.658 nan 8.380 nan 0.000 0.552 79 K N -0.085 120.286 120.400 -0.049 0.000 2.477 79 K HA 0.534 4.851 4.320 -0.004 0.000 0.255 79 K C -0.622 175.875 176.600 -0.171 0.000 0.952 79 K CA -0.982 55.256 56.287 -0.082 0.000 0.826 79 K CB 1.547 34.012 32.500 -0.058 0.000 1.331 79 K HN -0.052 nan 8.250 nan 0.000 0.437 80 I N 1.723 122.166 120.570 -0.211 0.000 2.377 80 I HA 0.358 4.525 4.170 -0.004 0.000 0.293 80 I C 0.632 176.545 176.117 -0.341 0.000 0.987 80 I CA -0.334 60.782 61.300 -0.306 0.000 1.185 80 I CB 0.965 38.785 38.000 -0.300 0.000 1.341 80 I HN 0.731 nan 8.210 nan 0.000 0.455 81 G N 5.638 113.907 108.800 -0.885 0.000 2.471 81 G HA2 0.725 4.683 3.960 -0.004 0.000 0.332 81 G HA3 0.725 4.683 3.960 -0.004 0.000 0.332 81 G C -0.794 173.402 174.900 -1.173 0.000 1.176 81 G CA -0.677 43.576 45.100 -1.412 0.000 0.949 81 G HN 0.575 nan 8.290 nan 0.000 0.488 82 R N 0.899 120.908 120.500 -0.817 0.000 2.533 82 R HA 0.398 4.735 4.340 -0.004 0.000 0.288 82 R C -1.408 174.644 176.300 -0.413 0.000 1.039 82 R CA -0.692 54.904 56.100 -0.840 0.000 0.909 82 R CB 1.489 31.054 30.300 -1.225 0.000 1.195 82 R HN 0.443 nan 8.270 nan 0.000 0.438 83 I N 4.620 124.987 120.570 -0.339 0.000 2.330 83 I HA 0.155 4.323 4.170 -0.004 0.000 0.286 83 I C 0.958 176.902 176.117 -0.289 0.000 1.025 83 I CA -0.666 60.478 61.300 -0.260 0.000 1.197 83 I CB 1.682 39.471 38.000 -0.352 0.000 1.358 83 I HN 0.684 nan 8.210 nan 0.000 0.467 84 T N 2.651 117.085 114.554 -0.201 0.000 2.802 84 T HA 0.123 4.470 4.350 -0.004 0.000 0.305 84 T C 1.187 175.843 174.700 -0.074 0.000 1.053 84 T CA -0.475 61.545 62.100 -0.132 0.000 1.058 84 T CB 0.944 69.764 68.868 -0.081 0.000 0.988 84 T HN 0.509 nan 8.240 nan 0.000 0.539 85 K N 0.804 121.182 120.400 -0.037 0.000 2.281 85 K HA -0.084 4.233 4.320 -0.004 0.000 0.203 85 K C 1.742 178.365 176.600 0.039 0.000 1.046 85 K CA 1.088 57.380 56.287 0.008 0.000 0.938 85 K CB -0.092 32.419 32.500 0.020 0.000 0.737 85 K HN 0.642 nan 8.250 nan 0.000 0.458 86 K N -0.047 120.369 120.400 0.027 0.000 2.487 86 K HA 0.019 4.337 4.320 -0.004 0.000 0.192 86 K C 0.917 177.564 176.600 0.078 0.000 1.027 86 K CA 0.595 56.909 56.287 0.045 0.000 1.054 86 K CB 0.283 32.798 32.500 0.025 0.000 0.824 86 K HN 0.342 nan 8.250 nan 0.000 0.510 87 G N 1.812 110.675 108.800 0.104 0.000 2.162 87 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.260 87 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.260 87 G C 0.118 175.121 174.900 0.171 0.000 0.976 87 G CA -0.222 45.015 45.100 0.228 0.000 0.655 87 G HN 0.183 nan 8.290 nan 0.000 0.533 88 I N 1.462 122.068 120.570 0.060 0.000 2.365 88 I HA 0.404 4.571 4.170 -0.004 0.000 0.291 88 I C 1.038 177.146 176.117 -0.015 0.000 1.004 88 I CA -1.282 60.033 61.300 0.026 0.000 1.311 88 I CB 1.005 38.998 38.000 -0.011 0.000 1.401 88 I HN 0.027 nan 8.210 nan 0.000 0.491 89 I N 5.745 126.319 120.570 0.006 0.000 2.365 89 I HA 0.239 4.406 4.170 -0.004 0.000 0.291 89 I C 0.159 176.212 176.117 -0.106 0.000 1.004 89 I CA -0.695 60.593 61.300 -0.019 0.000 1.311 89 I CB 1.289 39.339 38.000 0.083 0.000 1.401 89 I HN 0.459 nan 8.210 nan 0.000 0.491 90 K N 6.042 126.308 120.400 -0.223 0.000 2.378 90 K HA 0.470 4.788 4.320 -0.004 0.000 0.252 90 K C -1.160 175.145 176.600 -0.491 0.000 0.931 90 K CA -0.460 55.610 56.287 -0.362 0.000 0.794 90 K CB 1.600 33.829 32.500 -0.451 0.000 1.181 90 K HN 0.501 nan 8.250 nan 0.000 0.425 91 E N 2.895 122.806 120.200 -0.482 0.000 2.199 91 E HA 0.311 4.659 4.350 -0.004 0.000 0.269 91 E C -1.222 175.066 176.600 -0.522 0.000 0.899 91 E CA -0.902 55.248 56.400 -0.416 0.000 0.772 91 E CB 1.496 31.078 29.700 -0.198 0.000 1.155 91 E HN 0.453 nan 8.360 nan 0.000 0.408 92 Y N 0.595 120.811 120.300 -0.139 0.000 2.328 92 Y HA 0.246 4.794 4.550 -0.004 0.000 0.336 92 Y C 0.181 176.025 175.900 -0.095 0.000 0.960 92 Y CA -0.935 57.109 58.100 -0.093 0.000 1.134 92 Y CB 1.823 40.243 38.460 -0.067 0.000 1.166 92 Y HN 0.310 nan 8.280 nan 0.000 0.464 93 T N 5.105 119.698 114.554 0.065 0.000 2.794 93 T HA 0.319 4.667 4.350 -0.004 0.000 0.296 93 T C 0.280 174.998 174.700 0.030 0.000 0.949 93 T CA -0.588 61.525 62.100 0.022 0.000 1.101 93 T CB 0.165 69.036 68.868 0.005 0.000 0.905 93 T HN 0.384 nan 8.240 nan 0.000 0.516 94 L N 6.130 127.359 121.223 0.010 0.000 2.456 94 L HA 0.147 4.485 4.340 -0.004 0.000 0.272 94 L C -0.741 176.137 176.870 0.012 0.000 1.189 94 L CA -1.601 53.251 54.840 0.020 0.000 0.846 94 L CB 0.287 42.364 42.059 0.030 0.000 1.111 94 L HN 0.473 nan 8.230 nan 0.000 0.475 95 P HA -0.091 nan 4.420 nan 0.000 0.217 95 P C -0.159 177.135 177.300 -0.009 0.000 1.151 95 P CA 1.118 64.214 63.100 -0.007 0.000 0.828 95 P CB 0.139 31.826 31.700 -0.021 0.000 0.788 96 N N 0.953 119.647 118.700 -0.009 0.000 2.455 96 N HA 0.247 4.985 4.740 -0.004 0.000 0.280 96 N C -2.513 172.994 175.510 -0.005 0.000 1.055 96 N CA -1.575 51.468 53.050 -0.011 0.000 0.961 96 N CB 0.370 38.846 38.487 -0.018 0.000 1.121 96 N HN 0.038 nan 8.380 nan 0.000 0.476 97 P HA -0.006 nan 4.420 nan 0.000 0.267 97 P C -0.422 176.876 177.300 -0.002 0.000 1.200 97 P CA 0.360 63.458 63.100 -0.002 0.000 0.772 97 P CB 0.373 32.072 31.700 -0.002 0.000 0.855 98 D N 0.487 120.888 120.400 0.001 0.000 2.708 98 D HA -0.139 4.499 4.640 -0.004 0.000 0.236 98 D C 0.470 176.768 176.300 -0.004 0.000 1.146 98 D CA 0.964 54.966 54.000 0.003 0.000 0.662 98 D CB -1.599 39.203 40.800 0.004 0.000 1.059 98 D HN 0.253 nan 8.370 nan 0.000 0.428 99 S N -0.616 115.085 115.700 0.001 0.000 2.436 99 S HA 0.184 4.652 4.470 -0.004 0.000 0.228 99 S C 1.259 175.864 174.600 0.007 0.000 1.014 99 S CA 0.677 58.877 58.200 0.000 0.000 0.950 99 S CB 0.231 63.446 63.200 0.026 0.000 0.784 99 S HN 0.988 nan 8.310 nan 0.000 0.504 100 A N 1.607 124.439 122.820 0.020 0.000 2.546 100 A HA -0.098 4.220 4.320 -0.004 0.000 0.295 100 A C -2.444 175.189 177.584 0.082 0.000 1.455 100 A CA -0.067 51.993 52.037 0.039 0.000 0.730 100 A CB -1.897 17.118 19.000 0.025 0.000 1.111 100 A HN 0.361 nan 8.150 nan 0.000 0.411 101 P HA 0.276 nan 4.420 nan 0.000 0.269 101 P C 0.247 177.649 177.300 0.169 0.000 1.209 101 P CA 0.658 63.828 63.100 0.117 0.000 0.776 101 P CB 0.723 32.416 31.700 -0.011 0.000 0.876 102 Y N 2.176 122.499 120.300 0.037 0.000 3.196 102 Y HA 0.394 4.941 4.550 -0.004 0.000 0.151 102 Y C 1.191 177.071 175.900 -0.034 0.000 0.881 102 Y CA 0.381 58.475 58.100 -0.009 0.000 1.879 102 Y CB 0.185 38.639 38.460 -0.009 0.000 1.346 102 Y HN 0.435 nan 8.280 nan 0.000 0.308 103 G N 1.788 110.532 108.800 -0.093 0.000 2.476 103 G HA2 0.455 4.413 3.960 -0.004 0.000 0.269 103 G HA3 0.455 4.413 3.960 -0.004 0.000 0.269 103 G C -1.516 173.409 174.900 0.042 0.000 1.195 103 G CA -0.240 44.747 45.100 -0.188 0.000 0.843 103 G HN 0.413 nan 8.290 nan 0.000 0.545 104 I N -0.320 120.284 120.570 0.057 0.000 2.827 104 I HA 0.691 4.859 4.170 -0.004 0.000 0.298 104 I C -0.635 175.572 176.117 0.150 0.000 1.235 104 I CA -0.376 61.017 61.300 0.155 0.000 1.021 104 I CB 2.541 40.619 38.000 0.130 0.000 1.259 104 I HN 0.735 nan 8.210 nan 0.000 0.427 105 T N 4.102 118.755 114.554 0.165 0.000 2.749 105 T HA 0.244 4.592 4.350 -0.004 0.000 0.310 105 T C -1.831 172.931 174.700 0.104 0.000 1.496 105 T CA -0.514 61.663 62.100 0.128 0.000 1.006 105 T CB 1.627 70.574 68.868 0.132 0.000 1.457 105 T HN 0.721 nan 8.240 nan 0.000 0.497 106 E N 0.517 120.755 120.200 0.063 0.000 2.249 106 E HA 0.575 4.923 4.350 -0.004 0.000 0.280 106 E C 0.481 177.109 176.600 0.045 0.000 1.016 106 E CA -0.536 55.892 56.400 0.046 0.000 0.830 106 E CB 0.846 30.554 29.700 0.014 0.000 1.081 106 E HN 0.752 nan 8.360 nan 0.000 0.395 107 G N 3.277 112.143 108.800 0.111 0.000 2.563 107 G HA2 0.148 4.106 3.960 -0.004 0.000 0.283 107 G HA3 0.148 4.106 3.960 -0.004 0.000 0.283 107 G C -1.588 173.311 174.900 -0.003 0.000 1.309 107 G CA -0.861 44.207 45.100 -0.054 0.000 1.022 107 G HN 0.534 nan 8.290 nan 0.000 0.501 108 P HA -0.028 nan 4.420 nan 0.000 0.221 108 P C 0.532 177.852 177.300 0.034 0.000 1.150 108 P CA 0.849 63.946 63.100 -0.006 0.000 0.800 108 P CB 0.371 32.054 31.700 -0.028 0.000 0.787 109 N N -1.271 117.471 118.700 0.070 0.000 2.235 109 N HA 0.206 4.943 4.740 -0.004 0.000 0.231 109 N C 1.210 176.756 175.510 0.061 0.000 1.177 109 N CA 0.641 53.730 53.050 0.065 0.000 0.874 109 N CB 0.661 39.193 38.487 0.075 0.000 1.097 109 N HN 0.168 nan 8.380 nan 0.000 0.518 110 G N 0.183 109.021 108.800 0.063 0.000 2.194 110 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.236 110 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.236 110 G C -0.169 174.726 174.900 -0.009 0.000 0.987 110 G CA -0.209 44.908 45.100 0.028 0.000 0.635 110 G HN 0.280 nan 8.290 nan 0.000 0.520 111 D N 0.460 120.881 120.400 0.035 0.000 2.371 111 D HA 0.481 5.118 4.640 -0.004 0.000 0.242 111 D C 0.826 177.074 176.300 -0.086 0.000 1.218 111 D CA -0.015 53.931 54.000 -0.090 0.000 0.945 111 D CB 0.675 41.395 40.800 -0.133 0.000 1.137 111 D HN 0.088 nan 8.370 nan 0.000 0.464 112 I N 1.104 121.472 120.570 -0.336 0.000 2.336 112 I HA 0.222 4.389 4.170 -0.004 0.000 0.292 112 I C -0.428 175.646 176.117 -0.072 0.000 0.991 112 I CA -0.580 60.546 61.300 -0.289 0.000 1.227 112 I CB 0.364 37.850 38.000 -0.856 0.000 1.366 112 I HN 0.225 nan 8.210 nan 0.000 0.466 113 W N 7.622 128.868 121.300 -0.091 0.000 2.627 113 W HA 0.659 5.317 4.660 -0.004 0.000 0.339 113 W C -0.352 176.179 176.519 0.019 0.000 1.058 113 W CA -0.463 56.806 57.345 -0.126 0.000 1.223 113 W CB 1.371 30.746 29.460 -0.141 0.000 1.389 113 W HN 0.313 nan 8.180 nan 0.000 0.541 114 F N -0.931 119.100 119.950 0.134 0.000 2.686 114 F HA 0.769 5.294 4.527 -0.004 0.000 0.311 114 F C -0.233 175.575 175.800 0.014 0.000 1.128 114 F CA -1.523 56.508 58.000 0.053 0.000 0.946 114 F CB 0.761 39.763 39.000 0.004 0.000 1.336 114 F HN 0.232 nan 8.300 nan 0.000 0.457 115 T N -1.823 112.852 114.554 0.202 0.000 2.928 115 T HA 0.598 4.946 4.350 -0.004 0.000 0.284 115 T C -0.866 173.952 174.700 0.196 0.000 1.008 115 T CA -0.702 61.443 62.100 0.076 0.000 1.057 115 T CB 1.766 70.686 68.868 0.087 0.000 1.018 115 T HN 0.749 nan 8.240 nan 0.000 0.493 116 E N 2.162 122.413 120.200 0.085 0.000 2.207 116 E HA 0.225 4.572 4.350 -0.004 0.000 0.250 116 E C 0.698 177.288 176.600 -0.016 0.000 0.890 116 E CA -0.386 56.062 56.400 0.079 0.000 0.749 116 E CB 1.624 31.358 29.700 0.057 0.000 1.193 116 E HN 0.689 nan 8.360 nan 0.000 0.423 117 M N 3.254 122.850 119.600 -0.007 0.000 2.099 117 M HA -0.127 4.351 4.480 -0.004 0.000 0.262 117 M C 1.167 177.232 176.300 -0.393 0.000 1.067 117 M CA 1.775 57.009 55.300 -0.110 0.000 1.124 117 M CB 0.112 32.698 32.600 -0.024 0.000 1.353 117 M HN 0.448 nan 8.290 nan 0.000 0.410 118 N N -0.613 117.920 118.700 -0.278 0.000 2.333 118 N HA -0.022 4.716 4.740 -0.004 0.000 0.178 118 N C 1.651 177.029 175.510 -0.220 0.000 1.018 118 N CA 1.027 53.880 53.050 -0.330 0.000 0.882 118 N CB -0.161 38.253 38.487 -0.123 0.000 0.984 118 N HN 0.439 nan 8.380 nan 0.000 0.434 119 G N 1.263 109.985 108.800 -0.129 0.000 2.509 119 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.218 119 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.218 119 G C 0.591 175.430 174.900 -0.101 0.000 1.124 119 G CA 0.347 45.395 45.100 -0.086 0.000 0.776 119 G HN 0.345 nan 8.290 nan 0.000 0.547 120 N N -0.946 117.668 118.700 -0.143 0.000 2.758 120 N HA -0.159 4.579 4.740 -0.004 0.000 0.248 120 N C -0.040 175.423 175.510 -0.078 0.000 1.076 120 N CA 0.797 53.777 53.050 -0.117 0.000 0.696 120 N CB -0.777 37.653 38.487 -0.096 0.000 0.979 120 N HN 0.630 nan 8.380 nan 0.000 0.550 121 R N -0.489 119.957 120.500 -0.089 0.000 2.774 121 R HA 0.568 4.905 4.340 -0.004 0.000 0.272 121 R C -0.677 175.532 176.300 -0.152 0.000 1.000 121 R CA -1.038 55.008 56.100 -0.091 0.000 0.906 121 R CB 1.064 31.317 30.300 -0.078 0.000 1.227 121 R HN -0.032 nan 8.270 nan 0.000 0.468 122 I N 1.196 121.669 120.570 -0.163 0.000 2.359 122 I HA 0.443 4.610 4.170 -0.004 0.000 0.294 122 I C 0.714 176.671 176.117 -0.267 0.000 0.987 122 I CA -0.355 60.804 61.300 -0.235 0.000 1.225 122 I CB 1.207 39.086 38.000 -0.201 0.000 1.366 122 I HN 0.789 nan 8.210 nan 0.000 0.466 123 G N 5.428 113.801 108.800 -0.712 0.000 2.454 123 G HA2 0.739 4.697 3.960 -0.004 0.000 0.329 123 G HA3 0.739 4.697 3.960 -0.004 0.000 0.329 123 G C -0.878 173.199 174.900 -1.372 0.000 1.177 123 G CA -0.702 43.713 45.100 -1.142 0.000 0.951 123 G HN 0.577 nan 8.290 nan 0.000 0.485 124 R N 0.576 120.491 120.500 -0.975 0.000 2.564 124 R HA 0.595 4.933 4.340 -0.004 0.000 0.284 124 R C -1.919 174.093 176.300 -0.480 0.000 1.031 124 R CA -0.726 54.806 56.100 -0.947 0.000 0.904 124 R CB 1.908 31.437 30.300 -1.285 0.000 1.199 124 R HN 0.504 nan 8.270 nan 0.000 0.443 125 I N 3.626 123.996 120.570 -0.333 0.000 2.533 125 I HA 0.374 4.541 4.170 -0.004 0.000 0.290 125 I C -0.063 175.846 176.117 -0.346 0.000 1.056 125 I CA -0.452 60.687 61.300 -0.269 0.000 1.057 125 I CB 2.314 40.205 38.000 -0.183 0.000 1.240 125 I HN 0.877 nan 8.210 nan 0.000 0.423 126 T N 1.033 115.429 114.554 -0.263 0.000 2.824 126 T HA 0.173 4.521 4.350 -0.004 0.000 0.277 126 T C 0.761 175.396 174.700 -0.108 0.000 0.975 126 T CA -0.179 61.810 62.100 -0.184 0.000 0.966 126 T CB 1.229 70.022 68.868 -0.126 0.000 1.054 126 T HN 0.702 nan 8.240 nan 0.000 0.533 127 D N -0.464 119.922 120.400 -0.022 0.000 2.218 127 D HA -0.145 4.492 4.640 -0.004 0.000 0.204 127 D C 1.427 177.792 176.300 0.108 0.000 0.976 127 D CA 1.094 55.156 54.000 0.104 0.000 0.853 127 D CB -0.253 40.599 40.800 0.085 0.000 0.939 127 D HN 0.720 nan 8.370 nan 0.000 0.481 128 D N -1.568 118.853 120.400 0.036 0.000 2.340 128 D HA 0.150 4.788 4.640 -0.004 0.000 0.220 128 D C 1.209 177.520 176.300 0.018 0.000 1.039 128 D CA 0.829 54.853 54.000 0.040 0.000 0.866 128 D CB -0.072 40.736 40.800 0.014 0.000 0.913 128 D HN 0.261 nan 8.370 nan 0.000 0.523 129 G N 0.908 109.650 108.800 -0.096 0.000 2.141 129 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.242 129 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.242 129 G C 0.302 175.054 174.900 -0.247 0.000 0.982 129 G CA -0.017 44.877 45.100 -0.343 0.000 0.662 129 G HN 0.313 nan 8.290 nan 0.000 0.527 130 K N 0.777 121.076 120.400 -0.168 0.000 2.234 130 K HA 0.583 4.901 4.320 -0.004 0.000 0.282 130 K C 0.113 176.607 176.600 -0.177 0.000 1.039 130 K CA -0.481 55.724 56.287 -0.136 0.000 0.928 130 K CB 0.304 32.740 32.500 -0.107 0.000 1.039 130 K HN 0.317 nan 8.250 nan 0.000 0.470 131 I N 4.342 124.824 120.570 -0.148 0.000 2.377 131 I HA 0.355 4.522 4.170 -0.004 0.000 0.293 131 I C 0.461 176.466 176.117 -0.187 0.000 0.987 131 I CA -0.782 60.431 61.300 -0.144 0.000 1.185 131 I CB 1.493 39.458 38.000 -0.058 0.000 1.341 131 I HN 0.280 nan 8.210 nan 0.000 0.455 132 R N 5.112 125.445 120.500 -0.277 0.000 2.686 132 R HA 0.608 4.946 4.340 -0.004 0.000 0.286 132 R C -1.283 174.717 176.300 -0.500 0.000 0.969 132 R CA -0.704 55.168 56.100 -0.381 0.000 0.898 132 R CB 2.316 32.358 30.300 -0.430 0.000 1.183 132 R HN 0.669 nan 8.270 nan 0.000 0.456 133 E N 1.972 121.839 120.200 -0.555 0.000 2.367 133 E HA 0.377 4.725 4.350 -0.004 0.000 0.273 133 E C -1.384 174.832 176.600 -0.640 0.000 0.903 133 E CA -0.699 55.407 56.400 -0.489 0.000 0.764 133 E CB 2.434 31.981 29.700 -0.255 0.000 1.252 133 E HN 0.373 nan 8.360 nan 0.000 0.446 134 Y N 0.864 121.059 120.300 -0.175 0.000 2.326 134 Y HA 0.200 4.748 4.550 -0.004 0.000 0.329 134 Y C -0.012 175.823 175.900 -0.108 0.000 0.973 134 Y CA -1.021 57.008 58.100 -0.118 0.000 1.162 134 Y CB 1.350 39.755 38.460 -0.090 0.000 1.147 134 Y HN 0.253 nan 8.280 nan 0.000 0.456 135 E N 4.017 124.234 120.200 0.028 0.000 2.344 135 E HA 0.149 4.497 4.350 -0.004 0.000 0.270 135 E C -0.285 176.330 176.600 0.025 0.000 1.021 135 E CA -0.140 56.261 56.400 0.003 0.000 0.887 135 E CB 1.227 30.919 29.700 -0.013 0.000 0.997 135 E HN 0.643 nan 8.360 nan 0.000 0.429 136 L N 4.921 126.150 121.223 0.010 0.000 2.436 136 L HA 0.080 4.418 4.340 -0.004 0.000 0.265 136 L C -0.836 176.047 176.870 0.021 0.000 1.168 136 L CA -1.387 53.471 54.840 0.030 0.000 0.815 136 L CB 0.169 42.255 42.059 0.045 0.000 1.109 136 L HN 0.354 nan 8.230 nan 0.000 0.462 137 P HA -0.060 nan 4.420 nan 0.000 0.221 137 P C -0.277 177.026 177.300 0.005 0.000 1.150 137 P CA 1.090 64.193 63.100 0.005 0.000 0.800 137 P CB 0.247 31.942 31.700 -0.010 0.000 0.787 138 N N 0.658 119.367 118.700 0.014 0.000 2.342 138 N HA 0.166 4.903 4.740 -0.004 0.000 0.293 138 N C -0.078 175.448 175.510 0.027 0.000 1.026 138 N CA -0.531 52.529 53.050 0.018 0.000 0.857 138 N CB 1.911 40.410 38.487 0.020 0.000 1.256 138 N HN 0.005 nan 8.380 nan 0.000 0.484 139 K N 0.116 120.530 120.400 0.024 0.000 2.414 139 K HA 0.102 4.419 4.320 -0.004 0.000 0.272 139 K C 0.876 177.510 176.600 0.057 0.000 0.993 139 K CA 0.328 56.632 56.287 0.027 0.000 0.964 139 K CB 0.314 32.829 32.500 0.025 0.000 0.925 139 K HN 0.831 nan 8.250 nan 0.000 0.487 140 G N 1.585 110.420 108.800 0.058 0.000 2.246 140 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.273 140 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.273 140 G C 0.567 175.624 174.900 0.262 0.000 1.055 140 G CA 0.526 45.724 45.100 0.163 0.000 0.851 140 G HN 0.554 nan 8.290 nan 0.000 0.500 141 S N -1.064 114.725 115.700 0.148 0.000 2.496 141 S HA 0.163 4.631 4.470 -0.004 0.000 0.224 141 S C 0.938 175.702 174.600 0.273 0.000 0.996 141 S CA 0.497 58.806 58.200 0.181 0.000 0.927 141 S CB -0.126 63.150 63.200 0.126 0.000 0.774 141 S HN 0.884 nan 8.310 nan 0.000 0.524 142 Y N 0.946 121.278 120.300 0.055 0.000 2.983 142 Y HA -0.143 4.405 4.550 -0.004 0.000 0.185 142 Y C -2.426 173.527 175.900 0.087 0.000 1.476 142 Y CA -0.626 57.503 58.100 0.048 0.000 0.866 142 Y CB -1.760 36.717 38.460 0.028 0.000 1.331 142 Y HN 0.212 nan 8.280 nan 0.000 0.403 143 P HA 0.094 nan 4.420 nan 0.000 0.271 143 P C 0.352 177.784 177.300 0.221 0.000 1.216 143 P CA 0.469 63.702 63.100 0.221 0.000 0.771 143 P CB 2.228 33.974 31.700 0.077 0.000 0.864 144 S N 3.033 118.930 115.700 0.328 0.000 3.290 144 S HA 0.370 4.838 4.470 -0.004 0.000 0.176 144 S C -0.133 174.789 174.600 0.536 0.000 0.815 144 S CA -0.262 58.175 58.200 0.395 0.000 1.075 144 S CB -0.386 63.047 63.200 0.388 0.000 0.879 144 S HN 0.205 nan 8.310 nan 0.000 0.795 145 F N 1.466 121.646 119.950 0.384 0.000 2.371 145 F HA 0.633 5.158 4.527 -0.003 0.000 0.329 145 F C 0.248 176.227 175.800 0.297 0.000 1.107 145 F CA -0.387 57.796 58.000 0.304 0.000 1.137 145 F CB 1.070 40.207 39.000 0.229 0.000 1.214 145 F HN 0.295 nan 8.300 nan 0.000 0.536 146 I N 0.955 121.790 120.570 0.441 0.000 2.769 146 I HA 0.550 4.718 4.170 -0.004 0.000 0.298 146 I C -0.871 175.430 176.117 0.306 0.000 1.128 146 I CA 0.051 61.571 61.300 0.368 0.000 1.031 146 I CB 2.253 40.414 38.000 0.268 0.000 1.235 146 I HN 0.583 nan 8.210 nan 0.000 0.423 147 T N 5.709 120.430 114.554 0.277 0.000 2.843 147 T HA 0.458 4.806 4.350 -0.004 0.000 0.302 147 T C -1.795 173.011 174.700 0.177 0.000 1.232 147 T CA -0.495 61.732 62.100 0.213 0.000 1.009 147 T CB 1.444 70.442 68.868 0.218 0.000 1.254 147 T HN 0.481 nan 8.240 nan 0.000 0.504 148 L N 3.017 124.310 121.223 0.117 0.000 2.265 148 L HA 0.757 5.095 4.340 -0.004 0.000 0.288 148 L C 0.725 177.670 176.870 0.125 0.000 1.058 148 L CA 0.239 55.129 54.840 0.084 0.000 0.809 148 L CB 0.460 42.532 42.059 0.021 0.000 1.179 148 L HN 0.761 nan 8.230 nan 0.000 0.429 149 G N 2.185 111.118 108.800 0.222 0.000 2.599 149 G HA2 0.312 4.270 3.960 -0.004 0.000 0.264 149 G HA3 0.312 4.270 3.960 -0.004 0.000 0.264 149 G C 0.743 175.684 174.900 0.069 0.000 1.200 149 G CA 0.113 45.274 45.100 0.101 0.000 0.896 149 G HN 0.876 nan 8.290 nan 0.000 0.536 150 S N -0.639 115.063 115.700 0.004 0.000 2.474 150 S HA -0.130 4.338 4.470 -0.004 0.000 0.235 150 S C 1.327 175.954 174.600 0.044 0.000 0.997 150 S CA 1.382 59.592 58.200 0.016 0.000 0.949 150 S CB -0.051 63.142 63.200 -0.011 0.000 0.766 150 S HN 0.673 nan 8.310 nan 0.000 0.517 151 D N 0.826 121.282 120.400 0.093 0.000 2.325 151 D HA 0.069 4.706 4.640 -0.004 0.000 0.225 151 D C 0.192 176.545 176.300 0.089 0.000 1.096 151 D CA -0.210 53.855 54.000 0.109 0.000 0.844 151 D CB -0.953 39.953 40.800 0.176 0.000 0.925 151 D HN 0.195 nan 8.370 nan 0.000 0.513 152 N N -0.594 118.149 118.700 0.072 0.000 2.753 152 N HA -0.171 4.567 4.740 -0.004 0.000 0.251 152 N C -0.223 175.266 175.510 -0.035 0.000 1.097 152 N CA 1.038 54.099 53.050 0.019 0.000 0.786 152 N CB -1.392 37.098 38.487 0.005 0.000 1.137 152 N HN 0.588 nan 8.380 nan 0.000 0.566 153 A N 0.048 122.879 122.820 0.019 0.000 2.294 153 A HA 0.681 4.999 4.320 -0.004 0.000 0.330 153 A C 0.303 177.820 177.584 -0.112 0.000 1.133 153 A CA -0.522 51.435 52.037 -0.134 0.000 0.836 153 A CB 0.901 19.778 19.000 -0.205 0.000 1.190 153 A HN 0.110 nan 8.150 nan 0.000 0.492 154 L N 0.641 121.654 121.223 -0.350 0.000 2.305 154 L HA 0.296 4.633 4.340 -0.004 0.000 0.281 154 L C -1.051 175.755 176.870 -0.106 0.000 1.085 154 L CA 0.266 54.974 54.840 -0.220 0.000 0.813 154 L CB 0.164 41.934 42.059 -0.482 0.000 1.157 154 L HN 0.774 nan 8.230 nan 0.000 0.436 155 W N 5.245 126.572 121.300 0.045 0.000 2.587 155 W HA 0.595 5.253 4.660 -0.003 0.000 0.324 155 W C -0.237 176.379 176.519 0.161 0.000 1.040 155 W CA -0.456 56.904 57.345 0.026 0.000 1.222 155 W CB 1.513 30.964 29.460 -0.015 0.000 1.381 155 W HN 0.321 nan 8.180 nan 0.000 0.483 156 F N -0.238 119.828 119.950 0.192 0.000 2.626 156 F HA 0.819 5.343 4.527 -0.004 0.000 0.311 156 F C -0.075 175.802 175.800 0.128 0.000 1.088 156 F CA -1.521 56.580 58.000 0.169 0.000 0.949 156 F CB 0.891 39.964 39.000 0.121 0.000 1.322 156 F HN 0.171 nan 8.300 nan 0.000 0.461 157 T N -1.427 113.307 114.554 0.301 0.000 2.882 157 T HA 0.452 4.800 4.350 -0.004 0.000 0.287 157 T C -0.681 174.176 174.700 0.261 0.000 0.992 157 T CA -0.710 61.480 62.100 0.150 0.000 1.076 157 T CB 1.407 70.373 68.868 0.164 0.000 0.961 157 T HN 0.749 nan 8.240 nan 0.000 0.490 158 E N 2.153 122.434 120.200 0.135 0.000 2.173 158 E HA 0.165 4.512 4.350 -0.004 0.000 0.249 158 E C 0.880 177.562 176.600 0.137 0.000 0.923 158 E CA -0.441 56.068 56.400 0.181 0.000 0.754 158 E CB 0.646 30.428 29.700 0.137 0.000 1.177 158 E HN 0.740 nan 8.360 nan 0.000 0.430 159 N N 2.101 120.909 118.700 0.180 0.000 2.149 159 N HA -0.190 4.547 4.740 -0.004 0.000 0.188 159 N C 0.775 176.340 175.510 0.092 0.000 1.019 159 N CA 1.149 54.280 53.050 0.135 0.000 0.857 159 N CB 0.402 38.975 38.487 0.143 0.000 0.997 159 N HN 0.377 nan 8.380 nan 0.000 0.426 160 Q N -0.233 119.643 119.800 0.126 0.000 2.219 160 Q HA 0.099 4.437 4.340 -0.004 0.000 0.209 160 Q C 0.100 176.150 176.000 0.083 0.000 0.854 160 Q CA 0.088 55.935 55.803 0.073 0.000 0.960 160 Q CB 0.355 29.111 28.738 0.031 0.000 1.116 160 Q HN 0.285 nan 8.270 nan 0.000 0.500 161 N N 1.274 120.026 118.700 0.086 0.000 2.187 161 N HA 0.004 4.742 4.740 -0.004 0.000 0.212 161 N C -0.156 175.369 175.510 0.026 0.000 1.152 161 N CA -0.053 53.030 53.050 0.056 0.000 0.872 161 N CB 0.088 38.611 38.487 0.061 0.000 1.025 161 N HN 0.176 nan 8.380 nan 0.000 0.514 162 N N -0.152 118.563 118.700 0.025 0.000 2.714 162 N HA -0.247 4.491 4.740 -0.004 0.000 0.252 162 N C -1.282 174.213 175.510 -0.025 0.000 1.014 162 N CA 0.603 53.657 53.050 0.007 0.000 0.735 162 N CB -0.862 37.634 38.487 0.015 0.000 0.924 162 N HN 0.324 nan 8.380 nan 0.000 0.540 163 A N 0.662 123.449 122.820 -0.054 0.000 2.587 163 A HA 0.697 5.015 4.320 -0.004 0.000 0.293 163 A C -0.656 176.821 177.584 -0.178 0.000 1.087 163 A CA -0.684 51.297 52.037 -0.094 0.000 0.692 163 A CB 1.260 20.216 19.000 -0.073 0.000 1.291 163 A HN 0.198 nan 8.150 nan 0.000 0.407 164 I N 1.628 122.079 120.570 -0.198 0.000 2.359 164 I HA 0.506 4.674 4.170 -0.004 0.000 0.294 164 I C 0.851 176.813 176.117 -0.258 0.000 0.987 164 I CA -0.133 61.026 61.300 -0.234 0.000 1.225 164 I CB 0.702 38.609 38.000 -0.154 0.000 1.366 164 I HN 0.758 nan 8.210 nan 0.000 0.466 165 G N 5.746 114.113 108.800 -0.722 0.000 2.400 165 G HA2 0.665 4.623 3.960 -0.004 0.000 0.333 165 G HA3 0.665 4.623 3.960 -0.004 0.000 0.333 165 G C -0.682 173.538 174.900 -1.133 0.000 1.143 165 G CA -0.681 43.694 45.100 -1.209 0.000 0.914 165 G HN 0.604 nan 8.290 nan 0.000 0.480 166 R N 1.373 121.392 120.500 -0.802 0.000 2.575 166 R HA 0.646 4.983 4.340 -0.004 0.000 0.293 166 R C -1.686 174.366 176.300 -0.414 0.000 0.983 166 R CA -0.748 54.822 56.100 -0.884 0.000 0.887 166 R CB 1.704 31.288 30.300 -1.193 0.000 1.184 166 R HN 0.486 nan 8.270 nan 0.000 0.445 167 I N 3.674 124.063 120.570 -0.301 0.000 2.533 167 I HA 0.370 4.538 4.170 -0.004 0.000 0.290 167 I C -0.389 175.500 176.117 -0.379 0.000 1.056 167 I CA -0.434 60.719 61.300 -0.245 0.000 1.057 167 I CB 2.362 40.287 38.000 -0.125 0.000 1.240 167 I HN 0.873 nan 8.210 nan 0.000 0.423 168 T N 1.844 116.218 114.554 -0.300 0.000 2.912 168 T HA 0.268 4.615 4.350 -0.004 0.000 0.280 168 T C 0.841 175.436 174.700 -0.175 0.000 0.989 168 T CA -0.479 61.469 62.100 -0.253 0.000 0.995 168 T CB 1.595 70.375 68.868 -0.146 0.000 1.077 168 T HN 0.682 nan 8.240 nan 0.000 0.531 169 E N 0.411 120.564 120.200 -0.079 0.000 2.265 169 E HA -0.140 4.208 4.350 -0.004 0.000 0.196 169 E C 1.817 178.511 176.600 0.157 0.000 0.996 169 E CA 1.526 58.021 56.400 0.158 0.000 0.832 169 E CB -0.326 29.448 29.700 0.123 0.000 0.756 169 E HN 0.776 nan 8.360 nan 0.000 0.491 170 S N -1.490 114.241 115.700 0.052 0.000 2.593 170 S HA 0.243 4.711 4.470 -0.004 0.000 0.217 170 S C 1.418 176.048 174.600 0.050 0.000 0.966 170 S CA 0.532 58.766 58.200 0.057 0.000 0.914 170 S CB 0.442 63.657 63.200 0.025 0.000 0.776 170 S HN 0.344 nan 8.310 nan 0.000 0.523 171 G N 1.478 110.249 108.800 -0.047 0.000 2.141 171 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.231 171 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.231 171 G C -0.356 174.480 174.900 -0.108 0.000 0.984 171 G CA -0.074 44.937 45.100 -0.149 0.000 0.660 171 G HN 0.632 nan 8.290 nan 0.000 0.525 172 D N 0.860 121.197 120.400 -0.106 0.000 2.339 172 D HA 0.406 5.043 4.640 -0.004 0.000 0.256 172 D C 0.588 176.801 176.300 -0.145 0.000 1.214 172 D CA -0.122 53.818 54.000 -0.100 0.000 0.877 172 D CB 0.113 40.857 40.800 -0.092 0.000 1.111 172 D HN 0.357 nan 8.370 nan 0.000 0.478 173 I N 3.433 123.932 120.570 -0.120 0.000 2.354 173 I HA 0.235 4.403 4.170 -0.004 0.000 0.292 173 I C 0.163 176.170 176.117 -0.184 0.000 0.989 173 I CA -0.420 60.806 61.300 -0.123 0.000 1.188 173 I CB 1.807 39.783 38.000 -0.039 0.000 1.342 173 I HN 0.213 nan 8.210 nan 0.000 0.457 174 T N 4.996 119.375 114.554 -0.292 0.000 2.876 174 T HA 0.465 4.813 4.350 -0.004 0.000 0.289 174 T C -0.671 173.675 174.700 -0.589 0.000 1.014 174 T CA -0.826 61.011 62.100 -0.439 0.000 0.986 174 T CB 1.912 70.475 68.868 -0.508 0.000 1.021 174 T HN 0.457 nan 8.240 nan 0.000 0.458 175 E N 1.056 120.871 120.200 -0.641 0.000 2.238 175 E HA 0.531 4.879 4.350 -0.004 0.000 0.267 175 E C -1.398 174.791 176.600 -0.684 0.000 0.887 175 E CA -0.704 55.370 56.400 -0.544 0.000 0.769 175 E CB 1.871 31.406 29.700 -0.276 0.000 1.187 175 E HN 0.457 nan 8.360 nan 0.000 0.416 176 F N 2.028 121.899 119.950 -0.131 0.000 2.445 176 F HA 0.315 4.840 4.527 -0.004 0.000 0.348 176 F C 0.398 176.143 175.800 -0.093 0.000 1.125 176 F CA -1.152 56.797 58.000 -0.084 0.000 0.983 176 F CB 1.057 40.030 39.000 -0.045 0.000 1.198 176 F HN -0.027 nan 8.300 nan 0.000 0.436 177 K N 3.925 124.365 120.400 0.066 0.000 2.350 177 K HA 0.323 4.641 4.320 -0.004 0.000 0.279 177 K C -0.054 176.569 176.600 0.039 0.000 1.027 177 K CA -0.067 56.234 56.287 0.024 0.000 0.969 177 K CB 1.271 33.776 32.500 0.009 0.000 0.954 177 K HN 0.628 nan 8.250 nan 0.000 0.474 178 I N 5.563 126.142 120.570 0.015 0.000 2.474 178 I HA 0.022 4.189 4.170 -0.004 0.000 0.287 178 I C -0.972 175.167 176.117 0.036 0.000 1.048 178 I CA -1.708 59.615 61.300 0.040 0.000 1.383 178 I CB 0.887 38.914 38.000 0.045 0.000 1.412 178 I HN 0.423 nan 8.210 nan 0.000 0.531 179 P HA -0.067 nan 4.420 nan 0.000 0.221 179 P C 0.409 177.713 177.300 0.007 0.000 1.150 179 P CA 0.931 64.037 63.100 0.009 0.000 0.800 179 P CB -0.111 31.583 31.700 -0.011 0.000 0.787 180 T N 3.294 117.858 114.554 0.017 0.000 2.779 180 T HA 0.260 4.607 4.350 -0.004 0.000 0.296 180 T C -2.399 172.315 174.700 0.023 0.000 0.938 180 T CA -1.040 61.070 62.100 0.015 0.000 1.119 180 T CB 0.331 69.212 68.868 0.022 0.000 0.891 180 T HN 0.012 nan 8.240 nan 0.000 0.526 181 P HA 0.265 nan 4.420 nan 0.000 0.268 181 P C 0.151 177.465 177.300 0.024 0.000 1.205 181 P CA -0.095 63.016 63.100 0.017 0.000 0.771 181 P CB 0.291 31.998 31.700 0.012 0.000 0.858 182 A N 2.225 125.060 122.820 0.024 0.000 2.640 182 A HA -0.205 4.113 4.320 -0.004 0.000 0.300 182 A C 1.529 179.135 177.584 0.038 0.000 1.499 182 A CA 1.206 53.260 52.037 0.027 0.000 0.759 182 A CB -2.489 16.524 19.000 0.022 0.000 1.048 182 A HN 0.624 nan 8.150 nan 0.000 0.450 183 S N -0.562 115.166 115.700 0.048 0.000 2.527 183 S HA 0.382 4.850 4.470 -0.004 0.000 0.222 183 S C 1.836 176.486 174.600 0.082 0.000 0.985 183 S CA 1.043 59.282 58.200 0.066 0.000 0.921 183 S CB -0.325 62.926 63.200 0.085 0.000 0.772 183 S HN 2.539 nan 8.310 nan 0.000 0.529 184 G N 3.259 112.103 108.800 0.072 0.000 2.370 184 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.295 184 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.295 184 G C -2.279 172.688 174.900 0.112 0.000 1.045 184 G CA -0.244 44.906 45.100 0.084 0.000 1.199 184 G HN 0.572 nan 8.290 nan 0.000 0.513 185 P HA 0.324 nan 4.420 nan 0.000 0.268 185 P C 0.630 178.016 177.300 0.144 0.000 1.204 185 P CA -0.089 63.087 63.100 0.126 0.000 0.768 185 P CB 2.067 33.752 31.700 -0.025 0.000 0.842 186 V N 3.351 123.355 119.914 0.149 0.000 4.535 186 V HA 0.340 4.458 4.120 -0.004 0.000 0.173 186 V C 1.388 177.489 176.094 0.012 0.000 1.036 186 V CA 0.756 63.149 62.300 0.156 0.000 1.412 186 V CB -0.864 31.032 31.823 0.121 0.000 1.991 186 V HN 0.664 nan 8.190 nan 0.000 0.469 187 G N 0.568 109.106 108.800 -0.437 0.000 2.491 187 G HA2 0.441 4.399 3.960 -0.004 0.000 0.238 187 G HA3 0.441 4.399 3.960 -0.004 0.000 0.238 187 G C -0.919 173.866 174.900 -0.192 0.000 1.277 187 G CA 0.389 44.945 45.100 -0.906 0.000 0.851 187 G HN 0.390 nan 8.290 nan 0.000 0.573 188 I N 0.021 120.541 120.570 -0.083 0.000 2.802 188 I HA 0.709 4.877 4.170 -0.004 0.000 0.298 188 I C -0.479 175.735 176.117 0.162 0.000 1.176 188 I CA -0.479 60.913 61.300 0.153 0.000 1.025 188 I CB 2.594 40.737 38.000 0.238 0.000 1.243 188 I HN 0.706 nan 8.210 nan 0.000 0.424 189 T N 4.612 119.276 114.554 0.184 0.000 2.769 189 T HA 0.300 4.648 4.350 -0.004 0.000 0.306 189 T C -1.612 173.184 174.700 0.160 0.000 1.400 189 T CA -0.698 61.504 62.100 0.169 0.000 1.007 189 T CB 1.643 70.600 68.868 0.147 0.000 1.392 189 T HN 0.631 nan 8.240 nan 0.000 0.500 190 K N 1.285 121.759 120.400 0.123 0.000 2.297 190 K HA 0.556 4.874 4.320 -0.004 0.000 0.286 190 K C 0.473 177.142 176.600 0.115 0.000 1.053 190 K CA -0.382 55.961 56.287 0.093 0.000 0.940 190 K CB 0.377 32.911 32.500 0.057 0.000 1.019 190 K HN 0.698 nan 8.250 nan 0.000 0.475 191 G N 2.551 111.468 108.800 0.195 0.000 2.507 191 G HA2 -0.001 3.956 3.960 -0.004 0.000 0.271 191 G HA3 -0.001 3.956 3.960 -0.004 0.000 0.271 191 G C 0.445 175.368 174.900 0.037 0.000 1.189 191 G CA -0.654 44.482 45.100 0.060 0.000 0.859 191 G HN 0.765 nan 8.290 nan 0.000 0.542 192 N N 0.517 119.199 118.700 -0.031 0.000 2.519 192 N HA -0.103 4.635 4.740 -0.004 0.000 0.186 192 N C 1.341 176.862 175.510 0.019 0.000 1.062 192 N CA 1.065 54.114 53.050 -0.001 0.000 0.910 192 N CB 0.186 38.662 38.487 -0.017 0.000 0.958 192 N HN 0.730 nan 8.380 nan 0.000 0.445 193 D N 0.103 120.534 120.400 0.052 0.000 2.328 193 D HA -0.047 4.591 4.640 -0.004 0.000 0.226 193 D C -0.199 176.141 176.300 0.066 0.000 1.066 193 D CA 0.078 54.124 54.000 0.078 0.000 0.861 193 D CB 0.030 40.915 40.800 0.142 0.000 0.912 193 D HN -0.130 nan 8.370 nan 0.000 0.521 194 D N -1.200 119.232 120.400 0.054 0.000 3.028 194 D HA -0.158 4.480 4.640 -0.004 0.000 0.207 194 D C 0.338 176.607 176.300 -0.052 0.000 1.100 194 D CA 1.147 55.149 54.000 0.003 0.000 0.995 194 D CB -1.486 39.308 40.800 -0.010 0.000 1.108 194 D HN 0.565 nan 8.370 nan 0.000 0.421 195 A N 0.059 122.873 122.820 -0.010 0.000 2.252 195 A HA 0.615 4.932 4.320 -0.004 0.000 0.305 195 A C 0.187 177.682 177.584 -0.148 0.000 1.097 195 A CA -0.409 51.523 52.037 -0.176 0.000 0.849 195 A CB 0.764 19.607 19.000 -0.261 0.000 1.142 195 A HN 0.088 nan 8.150 nan 0.000 0.499 196 L N -0.332 120.668 121.223 -0.373 0.000 2.325 196 L HA 0.393 4.731 4.340 -0.004 0.000 0.279 196 L C -1.088 175.667 176.870 -0.191 0.000 1.054 196 L CA 0.086 54.792 54.840 -0.222 0.000 0.804 196 L CB 0.622 42.439 42.059 -0.404 0.000 1.200 196 L HN 0.792 nan 8.230 nan 0.000 0.436 197 W N 4.431 125.717 121.300 -0.024 0.000 2.656 197 W HA 0.588 5.246 4.660 -0.004 0.000 0.327 197 W C -0.233 176.309 176.519 0.038 0.000 1.041 197 W CA -0.440 56.867 57.345 -0.063 0.000 1.229 197 W CB 1.628 31.023 29.460 -0.108 0.000 1.397 197 W HN 0.327 nan 8.180 nan 0.000 0.479 198 F N 1.108 121.108 119.950 0.083 0.000 2.650 198 F HA 0.875 5.400 4.527 -0.003 0.000 0.320 198 F C -0.817 174.965 175.800 -0.030 0.000 1.091 198 F CA -1.887 56.119 58.000 0.010 0.000 0.962 198 F CB 0.583 39.580 39.000 -0.006 0.000 1.363 198 F HN 0.178 nan 8.300 nan 0.000 0.482 199 V N -1.095 118.895 119.914 0.127 0.000 2.628 199 V HA 0.642 4.760 4.120 -0.004 0.000 0.306 199 V C -0.959 175.234 176.094 0.165 0.000 1.045 199 V CA -0.721 61.580 62.300 0.002 0.000 0.905 199 V CB 1.645 33.431 31.823 -0.062 0.000 0.997 199 V HN 0.895 nan 8.190 nan 0.000 0.436 200 E N 3.395 123.658 120.200 0.105 0.000 2.081 200 E HA 0.392 4.739 4.350 -0.004 0.000 0.276 200 E C 0.496 177.159 176.600 0.105 0.000 0.950 200 E CA -0.353 56.131 56.400 0.140 0.000 0.776 200 E CB 2.391 32.167 29.700 0.127 0.000 1.094 200 E HN 0.813 nan 8.360 nan 0.000 0.402 201 I N 3.485 124.134 120.570 0.132 0.000 2.315 201 I HA -0.229 3.939 4.170 -0.004 0.000 0.248 201 I C 1.116 177.313 176.117 0.135 0.000 1.117 201 I CA 0.995 62.391 61.300 0.159 0.000 1.404 201 I CB 0.333 38.453 38.000 0.200 0.000 1.071 201 I HN 0.582 nan 8.210 nan 0.000 0.419 202 I N 0.154 120.788 120.570 0.107 0.000 2.556 202 I HA 0.039 4.206 4.170 -0.004 0.000 0.251 202 I C 2.652 178.808 176.117 0.065 0.000 1.105 202 I CA 1.294 62.643 61.300 0.082 0.000 1.436 202 I CB -2.257 35.783 38.000 0.068 0.000 1.139 202 I HN 0.191 nan 8.210 nan 0.000 0.438 203 G N 0.857 109.695 108.800 0.063 0.000 2.462 203 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.220 203 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.220 203 G C 0.833 175.751 174.900 0.030 0.000 1.121 203 G CA 1.078 46.205 45.100 0.044 0.000 0.758 203 G HN 0.564 nan 8.290 nan 0.000 0.559 204 N N -1.352 117.371 118.700 0.038 0.000 2.756 204 N HA -0.143 4.595 4.740 -0.004 0.000 0.248 204 N C -0.405 175.100 175.510 -0.009 0.000 1.062 204 N CA 1.020 54.088 53.050 0.029 0.000 0.696 204 N CB -0.818 37.692 38.487 0.038 0.000 0.946 204 N HN 0.550 nan 8.380 nan 0.000 0.548 205 K N -0.097 120.278 120.400 -0.043 0.000 2.482 205 K HA 0.540 4.858 4.320 -0.004 0.000 0.257 205 K C -0.551 175.936 176.600 -0.189 0.000 0.969 205 K CA -1.009 55.223 56.287 -0.091 0.000 0.842 205 K CB 1.401 33.854 32.500 -0.078 0.000 1.359 205 K HN -0.064 nan 8.250 nan 0.000 0.441 206 I N 1.648 122.090 120.570 -0.213 0.000 2.353 206 I HA 0.349 4.517 4.170 -0.004 0.000 0.293 206 I C 0.663 176.605 176.117 -0.291 0.000 0.992 206 I CA -0.251 60.885 61.300 -0.275 0.000 1.268 206 I CB 0.796 38.673 38.000 -0.205 0.000 1.387 206 I HN 0.714 nan 8.210 nan 0.000 0.478 207 G N 5.620 113.926 108.800 -0.824 0.000 2.432 207 G HA2 0.686 4.643 3.960 -0.004 0.000 0.331 207 G HA3 0.686 4.643 3.960 -0.004 0.000 0.331 207 G C -0.794 173.412 174.900 -1.157 0.000 1.170 207 G CA -0.726 43.576 45.100 -1.330 0.000 0.943 207 G HN 0.599 nan 8.290 nan 0.000 0.483 208 R N 1.158 121.136 120.500 -0.871 0.000 2.532 208 R HA 0.612 4.950 4.340 -0.004 0.000 0.297 208 R C -1.772 174.215 176.300 -0.521 0.000 0.984 208 R CA -0.748 54.726 56.100 -1.044 0.000 0.884 208 R CB 1.665 31.096 30.300 -1.448 0.000 1.182 208 R HN 0.478 nan 8.270 nan 0.000 0.442 209 I N 4.365 124.683 120.570 -0.419 0.000 2.478 209 I HA 0.265 4.432 4.170 -0.004 0.000 0.287 209 I C 0.016 175.857 176.117 -0.461 0.000 1.042 209 I CA -0.452 60.662 61.300 -0.311 0.000 1.067 209 I CB 2.089 40.007 38.000 -0.138 0.000 1.233 209 I HN 0.871 nan 8.210 nan 0.000 0.431 210 T N 1.637 115.959 114.554 -0.387 0.000 2.802 210 T HA 0.040 4.388 4.350 -0.004 0.000 0.305 210 T C 1.433 175.884 174.700 -0.416 0.000 1.053 210 T CA 0.219 62.109 62.100 -0.350 0.000 1.058 210 T CB 0.928 69.664 68.868 -0.220 0.000 0.988 210 T HN 0.774 nan 8.240 nan 0.000 0.539 211 T N -1.445 112.918 114.554 -0.318 0.000 2.977 211 T HA -0.106 4.241 4.350 -0.004 0.000 0.271 211 T C 1.870 176.632 174.700 0.102 0.000 1.105 211 T CA 0.980 63.007 62.100 -0.121 0.000 1.116 211 T CB -0.737 68.140 68.868 0.016 0.000 0.878 211 T HN 0.818 nan 8.240 nan 0.000 0.509 212 S N 0.194 115.869 115.700 -0.041 0.000 2.575 212 S HA 0.473 4.941 4.470 -0.004 0.000 0.215 212 S C 1.772 176.278 174.600 -0.158 0.000 0.966 212 S CA 0.196 58.386 58.200 -0.018 0.000 0.911 212 S CB -0.428 62.760 63.200 -0.020 0.000 0.780 212 S HN 1.171 nan 8.310 nan 0.000 0.514 213 G N 0.814 109.364 108.800 -0.417 0.000 2.141 213 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.231 213 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.231 213 G C -0.357 174.261 174.900 -0.471 0.000 0.984 213 G CA -0.197 44.341 45.100 -0.937 0.000 0.660 213 G HN 0.483 nan 8.290 nan 0.000 0.525 214 E N 0.319 120.351 120.200 -0.280 0.000 2.257 214 E HA 0.454 4.801 4.350 -0.004 0.000 0.278 214 E C 0.601 177.085 176.600 -0.194 0.000 1.049 214 E CA 0.011 56.299 56.400 -0.186 0.000 0.876 214 E CB 0.966 30.582 29.700 -0.140 0.000 1.035 214 E HN 0.501 nan 8.360 nan 0.000 0.419 215 I N 2.466 122.951 120.570 -0.142 0.000 2.377 215 I HA 0.223 4.391 4.170 -0.004 0.000 0.293 215 I C 0.494 176.508 176.117 -0.172 0.000 0.987 215 I CA -0.477 60.750 61.300 -0.122 0.000 1.185 215 I CB 1.663 39.657 38.000 -0.011 0.000 1.341 215 I HN 0.377 nan 8.210 nan 0.000 0.455 216 T N 1.576 115.972 114.554 -0.262 0.000 2.916 216 T HA 0.699 5.047 4.350 -0.004 0.000 0.292 216 T C -0.694 173.678 174.700 -0.548 0.000 1.055 216 T CA -0.947 60.925 62.100 -0.380 0.000 1.009 216 T CB 2.322 70.970 68.868 -0.367 0.000 1.118 216 T HN 0.545 nan 8.240 nan 0.000 0.497 217 E N -0.007 119.738 120.200 -0.759 0.000 2.367 217 E HA 0.608 4.955 4.350 -0.004 0.000 0.273 217 E C -1.734 174.306 176.600 -0.933 0.000 0.903 217 E CA -0.841 55.163 56.400 -0.661 0.000 0.764 217 E CB 2.339 31.840 29.700 -0.333 0.000 1.252 217 E HN 0.593 nan 8.360 nan 0.000 0.446 218 F N 1.021 120.889 119.950 -0.136 0.000 2.579 218 F HA 0.332 4.856 4.527 -0.005 0.000 0.325 218 F C 0.100 175.843 175.800 -0.095 0.000 1.162 218 F CA -1.092 56.854 58.000 -0.090 0.000 0.946 218 F CB 1.459 40.425 39.000 -0.056 0.000 1.211 218 F HN -0.029 nan 8.300 nan 0.000 0.447 219 K N 3.934 124.369 120.400 0.059 0.000 2.412 219 K HA 0.331 4.649 4.320 -0.004 0.000 0.281 219 K C -0.152 176.472 176.600 0.040 0.000 1.027 219 K CA -0.084 56.216 56.287 0.023 0.000 0.989 219 K CB 1.095 33.603 32.500 0.013 0.000 0.935 219 K HN 0.613 nan 8.250 nan 0.000 0.475 220 I N 5.836 126.421 120.570 0.024 0.000 2.471 220 I HA 0.000 4.168 4.170 -0.004 0.000 0.286 220 I C -1.404 174.748 176.117 0.060 0.000 1.079 220 I CA -1.903 59.435 61.300 0.064 0.000 1.398 220 I CB 0.946 38.991 38.000 0.075 0.000 1.403 220 I HN 0.391 nan 8.210 nan 0.000 0.530 221 P HA -0.118 nan 4.420 nan 0.000 0.215 221 P C 0.262 177.576 177.300 0.023 0.000 1.157 221 P CA 1.198 64.314 63.100 0.027 0.000 0.874 221 P CB 0.035 31.738 31.700 0.006 0.000 0.790 222 T N 2.864 117.438 114.554 0.033 0.000 2.779 222 T HA 0.175 4.523 4.350 -0.004 0.000 0.296 222 T C -2.296 172.425 174.700 0.036 0.000 0.938 222 T CA -1.100 61.016 62.100 0.026 0.000 1.119 222 T CB 0.124 69.006 68.868 0.024 0.000 0.891 222 T HN 0.052 nan 8.240 nan 0.000 0.526 223 P HA 0.076 nan 4.420 nan 0.000 0.271 223 P C 0.058 177.375 177.300 0.028 0.000 1.216 223 P CA -0.236 62.878 63.100 0.024 0.000 0.776 223 P CB 0.373 32.082 31.700 0.014 0.000 0.881 224 N N 0.229 118.951 118.700 0.036 0.000 2.740 224 N HA -0.213 4.525 4.740 -0.004 0.000 0.248 224 N C 0.989 176.527 175.510 0.046 0.000 1.062 224 N CA 1.044 54.117 53.050 0.039 0.000 0.704 224 N CB -1.608 36.891 38.487 0.021 0.000 0.968 224 N HN 0.603 nan 8.380 nan 0.000 0.547 225 A N 0.407 123.270 122.820 0.073 0.000 2.067 225 A HA -0.024 4.293 4.320 -0.004 0.000 0.219 225 A C 1.153 178.824 177.584 0.145 0.000 1.158 225 A CA 1.079 53.176 52.037 0.099 0.000 0.661 225 A CB -0.087 18.998 19.000 0.141 0.000 0.801 225 A HN 0.476 nan 8.150 nan 0.000 0.452 226 R N -1.265 119.338 120.500 0.171 0.000 3.127 226 R HA -0.123 4.214 4.340 -0.004 0.000 0.247 226 R C -2.568 173.955 176.300 0.372 0.000 0.896 226 R CA 0.455 56.722 56.100 0.278 0.000 0.624 226 R CB -1.639 28.848 30.300 0.312 0.000 1.154 226 R HN 0.442 nan 8.270 nan 0.000 0.474 227 P HA -0.033 nan 4.420 nan 0.000 0.271 227 P C -0.187 177.310 177.300 0.328 0.000 1.216 227 P CA 0.279 63.574 63.100 0.324 0.000 0.776 227 P CB 1.092 32.907 31.700 0.191 0.000 0.881 228 H N 2.570 121.769 119.070 0.215 0.000 2.249 228 H HA 0.505 5.059 4.556 -0.004 0.000 0.261 228 H C -0.051 175.269 175.328 -0.013 0.000 0.976 228 H CA 0.666 56.793 56.048 0.130 0.000 1.322 228 H CB 0.307 30.144 29.762 0.124 0.000 1.418 228 H HN 0.504 nan 8.280 nan 0.000 0.561 229 A N 0.740 123.560 122.820 0.000 0.000 2.354 229 A HA 0.640 4.958 4.320 -0.004 0.000 0.321 229 A C -1.241 176.363 177.584 0.032 0.000 1.125 229 A CA -0.512 51.405 52.037 -0.200 0.000 0.799 229 A CB 0.894 19.902 19.000 0.013 0.000 1.293 229 A HN 0.456 nan 8.150 nan 0.000 0.452 230 I N -0.277 120.285 120.570 -0.014 0.000 2.802 230 I HA 0.692 4.860 4.170 -0.004 0.000 0.298 230 I C -0.772 175.421 176.117 0.125 0.000 1.176 230 I CA 0.079 61.449 61.300 0.116 0.000 1.025 230 I CB 2.439 40.490 38.000 0.085 0.000 1.243 230 I HN 0.727 nan 8.210 nan 0.000 0.424 231 T N 4.783 119.436 114.554 0.165 0.000 2.894 231 T HA 0.724 5.072 4.350 -0.004 0.000 0.309 231 T C -1.072 173.696 174.700 0.114 0.000 1.208 231 T CA -0.234 61.960 62.100 0.158 0.000 1.016 231 T CB 1.387 70.377 68.868 0.203 0.000 1.192 231 T HN 0.785 nan 8.240 nan 0.000 0.491 232 A N 2.238 125.098 122.820 0.066 0.000 2.440 232 A HA 0.676 4.993 4.320 -0.004 0.000 0.251 232 A C 0.971 178.513 177.584 -0.070 0.000 1.089 232 A CA 0.340 52.357 52.037 -0.034 0.000 0.779 232 A CB -0.004 18.983 19.000 -0.020 0.000 1.022 232 A HN 1.025 nan 8.150 nan 0.000 0.492 233 G N 0.328 109.002 108.800 -0.208 0.000 2.773 233 G HA2 0.576 4.533 3.960 -0.004 0.000 0.186 233 G HA3 0.576 4.533 3.960 -0.004 0.000 0.186 233 G C 0.393 174.969 174.900 -0.539 0.000 1.411 233 G CA 0.001 44.639 45.100 -0.770 0.000 1.054 233 G HN 1.434 nan 8.290 nan 0.000 0.579 234 A N -1.214 121.343 122.820 -0.438 0.000 2.388 234 A HA 0.589 4.907 4.320 -0.004 0.000 0.257 234 A C 1.402 178.946 177.584 -0.065 0.000 1.095 234 A CA 0.981 53.004 52.037 -0.023 0.000 0.791 234 A CB -0.517 18.563 19.000 0.134 0.000 1.029 234 A HN 2.451 nan 8.150 nan 0.000 0.489 235 G N 1.419 110.205 108.800 -0.022 0.000 2.634 235 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.309 235 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.309 235 G C 0.774 175.604 174.900 -0.116 0.000 1.265 235 G CA 1.555 46.625 45.100 -0.050 0.000 0.998 235 G HN 2.088 nan 8.290 nan 0.000 0.551 236 I N -0.014 120.468 120.570 -0.147 0.000 3.444 236 I HA 0.317 4.485 4.170 -0.004 0.000 0.287 236 I C 0.251 176.139 176.117 -0.382 0.000 1.302 236 I CA -0.023 61.137 61.300 -0.233 0.000 1.368 236 I CB -0.562 37.325 38.000 -0.188 0.000 1.048 236 I HN 0.158 nan 8.210 nan 0.000 0.487 237 D N 2.377 122.571 120.400 -0.342 0.000 2.424 237 D HA 0.278 4.916 4.640 -0.004 0.000 0.244 237 D C -0.263 175.735 176.300 -0.502 0.000 1.134 237 D CA 0.391 54.119 54.000 -0.454 0.000 0.881 237 D CB 1.020 41.576 40.800 -0.407 0.000 1.191 237 D HN 0.034 nan 8.370 nan 0.000 0.445 238 L N 2.616 123.482 121.223 -0.596 0.000 2.341 238 L HA 0.416 4.753 4.340 -0.004 0.000 0.278 238 L C -0.642 176.045 176.870 -0.305 0.000 1.005 238 L CA -0.717 53.875 54.840 -0.413 0.000 0.818 238 L CB 0.987 42.753 42.059 -0.488 0.000 1.259 238 L HN 0.409 nan 8.230 nan 0.000 0.418 239 W N 4.703 125.935 121.300 -0.113 0.000 2.573 239 W HA 0.628 5.284 4.660 -0.005 0.000 0.326 239 W C -0.145 176.403 176.519 0.049 0.000 1.049 239 W CA -0.417 56.867 57.345 -0.103 0.000 1.220 239 W CB 1.584 30.953 29.460 -0.151 0.000 1.373 239 W HN 0.333 nan 8.180 nan 0.000 0.507 240 F N -0.237 119.795 119.950 0.136 0.000 2.626 240 F HA 0.809 5.334 4.527 -0.004 0.000 0.311 240 F C -0.214 175.623 175.800 0.062 0.000 1.088 240 F CA -1.516 56.530 58.000 0.076 0.000 0.949 240 F CB 0.955 39.970 39.000 0.025 0.000 1.322 240 F HN 0.168 nan 8.300 nan 0.000 0.461 241 T N -1.164 113.526 114.554 0.228 0.000 2.799 241 T HA 0.427 4.774 4.350 -0.004 0.000 0.286 241 T C -0.693 174.169 174.700 0.270 0.000 0.973 241 T CA -0.738 61.436 62.100 0.124 0.000 1.035 241 T CB 1.300 70.272 68.868 0.175 0.000 0.932 241 T HN 0.739 nan 8.240 nan 0.000 0.469 242 E N 2.380 122.671 120.200 0.153 0.000 2.079 242 E HA 0.125 4.473 4.350 -0.004 0.000 0.252 242 E C -0.211 176.503 176.600 0.190 0.000 0.992 242 E CA -0.577 55.950 56.400 0.212 0.000 0.829 242 E CB 0.427 30.203 29.700 0.127 0.000 1.158 242 E HN 0.893 nan 8.360 nan 0.000 0.435 243 W N 3.992 125.335 121.300 0.072 0.000 2.363 243 W HA -0.037 4.621 4.660 -0.003 0.000 0.296 243 W C 1.713 178.240 176.519 0.013 0.000 1.212 243 W CA 1.753 59.102 57.345 0.006 0.000 1.260 243 W CB -0.060 29.413 29.460 0.022 0.000 1.131 243 W HN 0.497 nan 8.180 nan 0.000 0.530 244 G N -0.163 108.553 108.800 -0.141 0.000 2.408 244 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.215 244 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.215 244 G C 1.471 176.266 174.900 -0.176 0.000 1.156 244 G CA 0.869 45.786 45.100 -0.304 0.000 0.793 244 G HN 0.392 nan 8.290 nan 0.000 0.535 245 A N 0.012 122.793 122.820 -0.064 0.000 2.238 245 A HA 0.269 4.587 4.320 -0.004 0.000 0.210 245 A C 1.073 178.627 177.584 -0.051 0.000 1.179 245 A CA 0.409 52.419 52.037 -0.045 0.000 0.827 245 A CB -0.121 18.878 19.000 -0.003 0.000 0.856 245 A HN 0.228 nan 8.150 nan 0.000 0.488 246 N N -0.054 118.608 118.700 -0.063 0.000 2.727 246 N HA -0.133 4.605 4.740 -0.004 0.000 0.251 246 N C -0.731 174.757 175.510 -0.038 0.000 1.040 246 N CA 1.429 54.453 53.050 -0.043 0.000 0.712 246 N CB -1.206 37.261 38.487 -0.033 0.000 0.912 246 N HN 0.728 nan 8.380 nan 0.000 0.545 247 K N -0.108 120.255 120.400 -0.062 0.000 2.443 247 K HA 0.573 4.891 4.320 -0.004 0.000 0.251 247 K C -0.229 176.253 176.600 -0.198 0.000 0.972 247 K CA -0.928 55.297 56.287 -0.103 0.000 0.833 247 K CB 1.929 34.377 32.500 -0.086 0.000 1.317 247 K HN -0.118 nan 8.250 nan 0.000 0.441 248 I N 1.735 122.158 120.570 -0.245 0.000 2.354 248 I HA 0.311 4.479 4.170 -0.004 0.000 0.292 248 I C 0.591 176.519 176.117 -0.316 0.000 0.989 248 I CA -0.261 60.844 61.300 -0.325 0.000 1.188 248 I CB 0.913 38.691 38.000 -0.370 0.000 1.342 248 I HN 0.721 nan 8.210 nan 0.000 0.457 249 G N 5.874 114.203 108.800 -0.785 0.000 2.410 249 G HA2 0.657 4.615 3.960 -0.004 0.000 0.330 249 G HA3 0.657 4.615 3.960 -0.004 0.000 0.330 249 G C -0.629 173.695 174.900 -0.959 0.000 1.142 249 G CA -0.651 43.739 45.100 -1.182 0.000 0.902 249 G HN 0.579 nan 8.290 nan 0.000 0.491 250 R N 2.009 122.140 120.500 -0.614 0.000 2.514 250 R HA 0.341 4.679 4.340 -0.004 0.000 0.296 250 R C -1.595 174.468 176.300 -0.396 0.000 1.012 250 R CA -0.751 54.913 56.100 -0.727 0.000 0.897 250 R CB 1.567 31.174 30.300 -1.156 0.000 1.184 250 R HN 0.482 nan 8.270 nan 0.000 0.440 251 L N 5.261 126.304 121.223 -0.300 0.000 2.260 251 L HA 0.425 4.762 4.340 -0.004 0.000 0.289 251 L C -0.553 176.050 176.870 -0.446 0.000 1.057 251 L CA 0.202 54.860 54.840 -0.304 0.000 0.811 251 L CB 1.217 43.083 42.059 -0.322 0.000 1.184 251 L HN 0.844 nan 8.230 nan 0.000 0.429 252 T N 0.277 114.614 114.554 -0.362 0.000 2.644 252 T HA 0.361 4.708 4.350 -0.004 0.000 0.253 252 T C 0.100 174.651 174.700 -0.247 0.000 0.910 252 T CA -0.804 61.101 62.100 -0.324 0.000 1.066 252 T CB 0.561 69.268 68.868 -0.268 0.000 1.484 252 T HN 0.448 nan 8.240 nan 0.000 0.560 253 S N 2.108 117.699 115.700 -0.183 0.000 2.642 253 S HA 0.045 4.513 4.470 -0.004 0.000 0.308 253 S C 0.686 175.218 174.600 -0.114 0.000 1.255 253 S CA 0.055 58.178 58.200 -0.129 0.000 1.057 253 S CB -0.633 62.512 63.200 -0.092 0.000 0.785 253 S HN 0.763 nan 8.310 nan 0.000 0.500 254 N N 2.086 120.731 118.700 -0.093 0.000 2.741 254 N HA -0.212 4.526 4.740 -0.004 0.000 0.250 254 N C -0.300 175.159 175.510 -0.085 0.000 1.115 254 N CA 0.887 53.897 53.050 -0.067 0.000 0.724 254 N CB -1.395 37.065 38.487 -0.046 0.000 1.090 254 N HN 0.814 nan 8.380 nan 0.000 0.558 255 N N -1.387 117.214 118.700 -0.165 0.000 2.708 255 N HA -0.220 4.517 4.740 -0.004 0.000 0.251 255 N C -0.012 175.396 175.510 -0.170 0.000 1.123 255 N CA 1.142 54.033 53.050 -0.264 0.000 0.739 255 N CB -1.573 36.731 38.487 -0.306 0.000 1.113 255 N HN 0.601 nan 8.380 nan 0.000 0.561 256 I N 1.352 121.842 120.570 -0.133 0.000 2.648 256 I HA 0.062 4.230 4.170 -0.004 0.000 0.284 256 I C 1.087 177.126 176.117 -0.131 0.000 1.153 256 I CA 0.202 61.440 61.300 -0.103 0.000 1.426 256 I CB 0.426 38.368 38.000 -0.098 0.000 1.381 256 I HN -0.020 nan 8.210 nan 0.000 0.571 257 I N 6.681 127.199 120.570 -0.085 0.000 2.321 257 I HA 0.231 4.398 4.170 -0.004 0.000 0.291 257 I C 0.060 176.106 176.117 -0.119 0.000 0.998 257 I CA -0.429 60.828 61.300 -0.071 0.000 1.227 257 I CB 0.837 38.865 38.000 0.048 0.000 1.368 257 I HN 0.592 nan 8.210 nan 0.000 0.466 258 E N 6.177 126.257 120.200 -0.200 0.000 2.242 258 E HA 0.446 4.794 4.350 -0.004 0.000 0.275 258 E C -0.978 175.400 176.600 -0.371 0.000 1.002 258 E CA -0.731 55.487 56.400 -0.302 0.000 0.841 258 E CB 1.702 31.193 29.700 -0.348 0.000 1.109 258 E HN 0.507 nan 8.360 nan 0.000 0.394 259 E N 1.571 121.498 120.200 -0.455 0.000 2.210 259 E HA 0.301 4.648 4.350 -0.004 0.000 0.266 259 E C -1.422 174.832 176.600 -0.577 0.000 0.883 259 E CA -0.639 55.526 56.400 -0.393 0.000 0.761 259 E CB 1.385 30.959 29.700 -0.209 0.000 1.156 259 E HN 0.370 nan 8.360 nan 0.000 0.412 260 Y N 2.577 122.692 120.300 -0.308 0.000 2.356 260 Y HA 0.271 4.822 4.550 0.002 0.000 0.334 260 Y C -2.116 173.653 175.900 -0.219 0.000 0.958 260 Y CA -2.720 55.140 58.100 -0.400 0.000 1.196 260 Y CB 1.136 39.180 38.460 -0.694 0.000 1.137 260 Y HN 0.320 nan 8.280 nan 0.000 0.485 261 P HA 0.204 nan 4.420 nan 0.000 0.275 261 P C -0.380 176.992 177.300 0.119 0.000 1.227 261 P CA 0.068 63.200 63.100 0.052 0.000 0.781 261 P CB 1.544 33.281 31.700 0.062 0.000 0.906 262 I N 2.480 123.100 120.570 0.084 0.000 2.385 262 I HA 0.162 4.330 4.170 -0.004 0.000 0.294 262 I C 1.233 177.422 176.117 0.119 0.000 0.988 262 I CA -0.361 61.022 61.300 0.138 0.000 1.265 262 I CB 1.134 39.217 38.000 0.139 0.000 1.388 262 I HN 0.243 nan 8.210 nan 0.000 0.480 263 Q N 5.723 125.602 119.800 0.132 0.000 2.399 263 Q HA 0.473 4.811 4.340 -0.004 0.000 0.307 263 Q C -1.108 174.936 176.000 0.073 0.000 0.933 263 Q CA 0.248 56.107 55.803 0.095 0.000 0.995 263 Q CB -0.155 28.639 28.738 0.093 0.000 1.191 263 Q HN 0.471 nan 8.270 nan 0.000 0.426 264 I N 0.385 120.999 120.570 0.073 0.000 2.512 264 I HA 0.238 4.406 4.170 -0.004 0.000 0.287 264 I C -0.434 175.712 176.117 0.048 0.000 1.069 264 I CA -1.091 60.248 61.300 0.063 0.000 1.056 264 I CB 1.881 39.931 38.000 0.083 0.000 1.229 264 I HN -0.033 nan 8.210 nan 0.000 0.429 265 K N 4.663 125.085 120.400 0.036 0.000 2.491 265 K HA 0.015 4.333 4.320 -0.004 0.000 0.279 265 K C 0.423 177.039 176.600 0.026 0.000 1.026 265 K CA 0.705 57.007 56.287 0.024 0.000 1.070 265 K CB 0.321 32.834 32.500 0.023 0.000 0.887 265 K HN 0.798 nan 8.250 nan 0.000 0.481 266 S N 1.825 117.529 115.700 0.007 0.000 3.559 266 S HA -0.257 4.211 4.470 -0.004 0.000 0.369 266 S C 0.987 175.602 174.600 0.025 0.000 0.987 266 S CA 0.558 58.756 58.200 -0.003 0.000 1.187 266 S CB -1.554 61.653 63.200 0.013 0.000 0.914 266 S HN 0.833 nan 8.310 nan 0.000 0.480 267 A N 1.293 124.132 122.820 0.032 0.000 1.883 267 A HA -0.049 4.269 4.320 -0.004 0.000 0.217 267 A C 0.977 178.608 177.584 0.077 0.000 1.186 267 A CA 1.585 53.669 52.037 0.079 0.000 0.624 267 A CB -0.468 18.596 19.000 0.106 0.000 0.822 267 A HN 0.911 nan 8.150 nan 0.000 0.444 268 E N -1.035 119.168 120.200 0.005 0.000 2.252 268 E HA -0.130 4.218 4.350 -0.004 0.000 0.199 268 E C -2.469 174.144 176.600 0.023 0.000 1.352 268 E CA 0.307 56.706 56.400 -0.002 0.000 0.682 268 E CB -1.609 28.148 29.700 0.097 0.000 1.142 268 E HN 0.580 nan 8.360 nan 0.000 0.367 269 P HA -0.006 nan 4.420 nan 0.000 0.271 269 P C -0.353 176.983 177.300 0.061 0.000 1.216 269 P CA 0.636 63.817 63.100 0.135 0.000 0.771 269 P CB 0.807 32.554 31.700 0.077 0.000 0.864 270 H N 1.349 120.517 119.070 0.164 0.000 3.977 270 H HA 0.342 4.896 4.556 -0.003 0.000 0.161 270 H C 1.232 176.671 175.328 0.186 0.000 1.259 270 H CA -0.052 55.946 56.048 -0.083 0.000 1.319 270 H CB -0.595 28.852 29.762 -0.524 0.000 1.481 270 H HN 0.489 nan 8.280 nan 0.000 0.404 271 G N 0.554 109.528 108.800 0.291 0.000 2.569 271 G HA2 0.423 4.381 3.960 -0.004 0.000 0.249 271 G HA3 0.423 4.381 3.960 -0.004 0.000 0.249 271 G C -0.815 174.285 174.900 0.333 0.000 1.216 271 G CA -0.088 45.199 45.100 0.311 0.000 0.845 271 G HN 0.362 nan 8.290 nan 0.000 0.568 272 I N -0.424 120.329 120.570 0.305 0.000 2.752 272 I HA 0.547 4.715 4.170 -0.004 0.000 0.295 272 I C -0.958 175.323 176.117 0.273 0.000 1.219 272 I CA -0.656 60.828 61.300 0.306 0.000 1.030 272 I CB 1.898 40.052 38.000 0.257 0.000 1.259 272 I HN 0.787 nan 8.210 nan 0.000 0.423 273 C N 5.944 125.418 119.300 0.289 0.000 3.288 273 C HA 0.721 5.178 4.460 -0.004 0.000 0.318 273 C C -1.976 173.220 174.990 0.343 0.000 1.356 273 C CA -0.650 58.533 59.018 0.275 0.000 1.359 273 C CB 1.716 29.586 27.740 0.217 0.000 1.688 273 C HN 0.700 nan 8.230 nan 0.000 0.467 274 F N 3.425 123.450 119.950 0.125 0.000 2.547 274 F HA 0.532 5.056 4.527 -0.004 0.000 0.316 274 F C 0.326 176.202 175.800 0.127 0.000 1.121 274 F CA -0.624 57.424 58.000 0.081 0.000 0.911 274 F CB 1.481 40.480 39.000 -0.003 0.000 1.179 274 F HN 0.732 nan 8.300 nan 0.000 0.443 275 D N 2.340 122.551 120.400 -0.314 0.000 2.363 275 D HA 0.318 4.955 4.640 -0.004 0.000 0.214 275 D C 1.384 177.378 176.300 -0.511 0.000 1.093 275 D CA 0.585 54.434 54.000 -0.251 0.000 0.837 275 D CB 0.510 41.326 40.800 0.026 0.000 0.948 275 D HN 0.938 nan 8.370 nan 0.000 0.507 276 G N 0.605 108.622 108.800 -1.306 0.000 2.339 276 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.209 276 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.209 276 G C 0.865 175.353 174.900 -0.686 0.000 1.015 276 G CA 0.351 44.926 45.100 -0.875 0.000 0.635 276 G HN 0.481 nan 8.290 nan 0.000 0.499 277 E N -0.544 119.307 120.200 -0.581 0.000 2.406 277 E HA 0.273 4.621 4.350 -0.004 0.000 0.204 277 E C 0.342 176.847 176.600 -0.158 0.000 0.820 277 E CA 0.921 57.198 56.400 -0.206 0.000 1.136 277 E CB 0.734 30.367 29.700 -0.111 0.000 1.129 277 E HN 0.297 nan 8.360 nan 0.000 0.530 278 T N 1.962 116.352 114.554 -0.272 0.000 2.824 278 T HA 0.406 4.754 4.350 -0.004 0.000 0.280 278 T C -0.339 174.210 174.700 -0.251 0.000 0.995 278 T CA -0.582 61.330 62.100 -0.314 0.000 1.009 278 T CB 1.331 69.901 68.868 -0.496 0.000 0.955 278 T HN 0.080 nan 8.240 nan 0.000 0.452 279 I N 3.370 123.753 120.570 -0.312 0.000 2.312 279 I HA 0.265 4.433 4.170 -0.004 0.000 0.291 279 I C -0.652 175.370 176.117 -0.158 0.000 1.031 279 I CA -0.655 60.502 61.300 -0.237 0.000 1.293 279 I CB 0.496 38.078 38.000 -0.696 0.000 1.403 279 I HN 0.651 nan 8.210 nan 0.000 0.484 280 W N 8.242 129.548 121.300 0.011 0.000 2.496 280 W HA 0.566 5.225 4.660 -0.001 0.000 0.327 280 W C -0.168 176.442 176.519 0.152 0.000 1.086 280 W CA -0.473 56.873 57.345 0.000 0.000 1.222 280 W CB 1.223 30.672 29.460 -0.018 0.000 1.304 280 W HN 0.319 nan 8.180 nan 0.000 0.547 281 F N 0.433 120.526 119.950 0.238 0.000 2.645 281 F HA 0.913 5.437 4.527 -0.004 0.000 0.310 281 F C -0.723 175.192 175.800 0.192 0.000 1.102 281 F CA -2.181 55.933 58.000 0.189 0.000 0.952 281 F CB 0.837 39.911 39.000 0.123 0.000 1.326 281 F HN 0.378 nan 8.300 nan 0.000 0.456 282 A N 3.054 126.095 122.820 0.368 0.000 2.304 282 A HA 0.817 5.135 4.320 -0.004 0.000 0.323 282 A C -0.898 176.900 177.584 0.356 0.000 1.195 282 A CA -0.763 51.441 52.037 0.279 0.000 0.826 282 A CB 0.888 20.056 19.000 0.280 0.000 1.184 282 A HN 0.829 nan 8.150 nan 0.000 0.496 283 M N 1.703 121.474 119.600 0.285 0.000 2.294 283 M HA 0.242 4.720 4.480 -0.004 0.000 0.335 283 M C 0.769 177.242 176.300 0.288 0.000 1.079 283 M CA -0.564 54.896 55.300 0.268 0.000 0.982 283 M CB 1.964 34.702 32.600 0.231 0.000 1.651 283 M HN 0.920 nan 8.290 nan 0.000 0.437 284 E N 1.738 122.122 120.200 0.307 0.000 2.130 284 E HA -0.174 4.173 4.350 -0.004 0.000 0.196 284 E C 1.821 178.580 176.600 0.266 0.000 0.998 284 E CA 2.013 58.676 56.400 0.438 0.000 0.806 284 E CB -0.200 29.822 29.700 0.537 0.000 0.738 284 E HN 0.895 nan 8.360 nan 0.000 0.459 285 C N 0.480 119.894 119.300 0.189 0.000 2.421 285 C HA -0.055 4.403 4.460 -0.004 0.000 0.296 285 C C 0.997 176.056 174.990 0.114 0.000 1.470 285 C CA 0.913 60.011 59.018 0.134 0.000 1.779 285 C CB -0.980 26.823 27.740 0.106 0.000 1.715 285 C HN 0.672 nan 8.230 nan 0.000 0.564 286 D N -2.207 118.272 120.400 0.130 0.000 2.742 286 D HA -0.143 4.494 4.640 -0.004 0.000 0.181 286 D C -0.268 176.079 176.300 0.077 0.000 0.857 286 D CA 0.949 55.009 54.000 0.100 0.000 0.957 286 D CB -1.953 38.889 40.800 0.070 0.000 1.047 286 D HN 0.723 nan 8.370 nan 0.000 0.466 287 K N -0.171 120.274 120.400 0.075 0.000 2.258 287 K HA 0.677 4.994 4.320 -0.004 0.000 0.236 287 K C 0.026 176.639 176.600 0.021 0.000 1.008 287 K CA -1.129 55.181 56.287 0.038 0.000 0.869 287 K CB 1.465 33.975 32.500 0.017 0.000 1.171 287 K HN -0.042 nan 8.250 nan 0.000 0.447 288 I N 1.386 121.945 120.570 -0.019 0.000 2.359 288 I HA 0.276 4.444 4.170 -0.004 0.000 0.294 288 I C 0.586 176.549 176.117 -0.257 0.000 0.987 288 I CA -0.333 60.927 61.300 -0.067 0.000 1.225 288 I CB 0.981 39.014 38.000 0.055 0.000 1.366 288 I HN 0.669 nan 8.210 nan 0.000 0.466 289 G N 5.495 113.884 108.800 -0.686 0.000 2.371 289 G HA2 0.621 4.579 3.960 -0.004 0.000 0.326 289 G HA3 0.621 4.579 3.960 -0.004 0.000 0.326 289 G C -0.611 173.773 174.900 -0.860 0.000 1.127 289 G CA -0.560 43.880 45.100 -1.099 0.000 0.885 289 G HN 0.548 nan 8.290 nan 0.000 0.477 290 K N 1.698 121.758 120.400 -0.566 0.000 2.545 290 K HA 0.392 4.709 4.320 -0.004 0.000 0.252 290 K C -1.249 175.146 176.600 -0.342 0.000 0.948 290 K CA -0.504 55.404 56.287 -0.631 0.000 0.827 290 K CB 2.554 34.577 32.500 -0.795 0.000 1.128 290 K HN 0.350 nan 8.250 nan 0.000 0.429 291 L N 2.957 124.020 121.223 -0.267 0.000 2.333 291 L HA 0.545 4.883 4.340 -0.004 0.000 0.280 291 L C -0.865 175.856 176.870 -0.248 0.000 1.004 291 L CA -0.232 54.519 54.840 -0.148 0.000 0.820 291 L CB 1.663 43.646 42.059 -0.126 0.000 1.247 291 L HN 0.745 nan 8.230 nan 0.000 0.416 292 T N 2.601 117.079 114.554 -0.127 0.000 2.886 292 T HA 0.555 4.903 4.350 -0.004 0.000 0.292 292 T C -0.535 174.179 174.700 0.023 0.000 1.012 292 T CA -0.777 61.269 62.100 -0.090 0.000 0.982 292 T CB 1.539 70.350 68.868 -0.095 0.000 1.018 292 T HN 0.406 nan 8.240 nan 0.000 0.451 293 L N 2.730 123.985 121.223 0.053 0.000 2.343 293 L HA 0.576 4.913 4.340 -0.004 0.000 0.275 293 L C -0.077 176.851 176.870 0.097 0.000 1.056 293 L CA -1.252 53.665 54.840 0.128 0.000 0.804 293 L CB 1.227 43.389 42.059 0.173 0.000 1.203 293 L HN 0.592 nan 8.230 nan 0.000 0.440 294 I N 2.363 122.997 120.570 0.106 0.000 2.385 294 I HA 0.227 4.395 4.170 -0.004 0.000 0.294 294 I C 0.242 176.401 176.117 0.071 0.000 0.988 294 I CA -0.585 60.757 61.300 0.070 0.000 1.265 294 I CB 1.197 39.230 38.000 0.056 0.000 1.388 294 I HN 0.517 nan 8.210 nan 0.000 0.480 295 K N 4.384 124.816 120.400 0.053 0.000 2.219 295 K HA 0.175 4.492 4.320 -0.004 0.000 0.258 295 K C -0.555 176.070 176.600 0.042 0.000 1.008 295 K CA -0.511 55.806 56.287 0.050 0.000 0.928 295 K CB 0.530 33.054 32.500 0.040 0.000 0.983 295 K HN 0.481 nan 8.250 nan 0.000 0.484 296 D N 1.236 121.659 120.400 0.039 0.000 2.312 296 D HA 0.131 4.769 4.640 -0.004 0.000 0.248 296 D C -0.421 175.893 176.300 0.023 0.000 1.086 296 D CA 0.002 54.021 54.000 0.031 0.000 0.948 296 D CB 0.871 41.688 40.800 0.028 0.000 1.162 296 D HN 0.417 nan 8.370 nan 0.000 0.446 297 N N -0.361 118.350 118.700 0.018 0.000 2.269 297 N HA 0.511 5.249 4.740 -0.004 0.000 0.304 297 N C 0.380 175.897 175.510 0.011 0.000 1.072 297 N CA -0.439 52.619 53.050 0.014 0.000 0.802 297 N CB 1.836 40.330 38.487 0.012 0.000 1.348 297 N HN 0.530 nan 8.380 nan 0.000 0.484 298 M N 0.000 119.605 119.600 0.009 0.000 2.572 298 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 298 M CA 0.000 55.304 55.300 0.007 0.000 0.988 298 M CB 0.000 32.603 32.600 0.006 0.000 1.302 298 M HN 0.000 nan 8.290 nan 0.000 0.411