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 3pxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.199 55.300 -0.169 0.000 0.988 1 M CB 0.000 32.415 32.600 -0.308 0.000 1.302 2 E N 0.045 120.170 120.200 -0.126 0.000 2.736 2 E HA 0.237 4.586 4.350 -0.000 0.000 0.208 2 E C 0.331 176.813 176.600 -0.197 0.000 0.996 2 E CA 0.155 56.492 56.400 -0.105 0.000 1.104 2 E CB 0.399 30.053 29.700 -0.077 0.000 1.111 2 E HN 0.398 nan 8.360 nan 0.000 0.455 3 N N -0.617 117.842 118.700 -0.400 0.000 2.467 3 N HA 0.078 4.818 4.740 -0.000 0.000 0.184 3 N C -0.478 174.586 175.510 -0.745 0.000 1.106 3 N CA 0.670 53.343 53.050 -0.629 0.000 0.892 3 N CB 0.260 38.201 38.487 -0.909 0.000 0.969 3 N HN 0.123 nan 8.380 nan 0.000 0.454 4 F N -0.185 119.714 119.950 -0.086 0.000 2.977 4 F HA 0.416 4.943 4.527 0.000 0.000 0.317 4 F C 0.035 175.793 175.800 -0.071 0.000 1.425 4 F CA -0.971 56.983 58.000 -0.076 0.000 1.038 4 F CB 0.341 39.289 39.000 -0.086 0.000 1.797 4 F HN -0.162 nan 8.300 nan 0.000 0.442 5 Q N -0.522 119.393 119.800 0.192 0.000 3.480 5 Q HA 0.181 4.521 4.340 -0.000 0.000 0.209 5 Q C -1.262 174.757 176.000 0.033 0.000 0.679 5 Q CA -0.538 55.305 55.803 0.067 0.000 0.958 5 Q CB -0.129 28.632 28.738 0.039 0.000 1.546 5 Q HN 0.436 nan 8.270 nan 0.000 0.372 6 K N 1.264 121.668 120.400 0.007 0.000 4.678 6 K HA -0.200 4.120 4.320 -0.000 0.000 0.256 6 K C 1.171 177.773 176.600 0.003 0.000 0.721 6 K CA 0.404 56.668 56.287 -0.038 0.000 0.722 6 K CB -0.413 32.020 32.500 -0.112 0.000 2.169 6 K HN 0.357 nan 8.250 nan 0.000 0.381 7 V N 0.572 120.477 119.914 -0.014 0.000 2.311 7 V HA -0.283 3.837 4.120 -0.000 0.000 0.256 7 V C 0.928 177.030 176.094 0.014 0.000 1.077 7 V CA 1.844 64.132 62.300 -0.020 0.000 1.067 7 V CB -0.445 31.330 31.823 -0.079 0.000 0.659 7 V HN 0.774 nan 8.190 nan 0.000 0.451 8 E N -2.541 117.691 120.200 0.053 0.000 2.382 8 E HA 0.235 4.585 4.350 -0.000 0.000 0.280 8 E C -1.013 175.690 176.600 0.172 0.000 1.161 8 E CA -0.770 55.688 56.400 0.096 0.000 0.905 8 E CB 1.463 31.193 29.700 0.050 0.000 1.268 8 E HN 0.240 nan 8.360 nan 0.000 0.426 9 K N 2.543 123.037 120.400 0.156 0.000 2.234 9 K HA 0.323 4.643 4.320 -0.000 0.000 0.282 9 K C 0.694 177.262 176.600 -0.054 0.000 1.039 9 K CA 0.031 56.321 56.287 0.006 0.000 0.928 9 K CB 0.390 32.881 32.500 -0.015 0.000 1.039 9 K HN 0.562 nan 8.250 nan 0.000 0.470 10 I N -0.022 120.477 120.570 -0.119 0.000 4.227 10 I HA 0.440 4.610 4.170 -0.000 0.000 0.334 10 I C 0.417 176.480 176.117 -0.090 0.000 1.341 10 I CA -0.544 60.721 61.300 -0.057 0.000 1.123 10 I CB 1.012 39.020 38.000 0.013 0.000 1.097 10 I HN 0.640 nan 8.210 nan 0.000 0.399 11 G N 1.117 109.826 108.800 -0.153 0.000 2.356 11 G HA2 0.432 4.392 3.960 -0.000 0.000 0.294 11 G HA3 0.432 4.392 3.960 -0.000 0.000 0.294 11 G C -2.013 172.803 174.900 -0.140 0.000 1.423 11 G CA -0.640 44.385 45.100 -0.126 0.000 0.806 11 G HN 0.188 nan 8.290 nan 0.000 0.527 12 E N -0.274 119.883 120.200 -0.072 0.000 2.255 12 E HA 0.524 4.874 4.350 -0.000 0.000 0.256 12 E C 0.175 176.780 176.600 0.009 0.000 0.887 12 E CA -0.787 55.623 56.400 0.017 0.000 0.782 12 E CB 2.168 31.937 29.700 0.116 0.000 1.214 12 E HN 0.725 nan 8.360 nan 0.000 0.417 13 G N 0.527 109.313 108.800 -0.023 0.000 2.502 13 G HA2 0.202 4.162 3.960 -0.000 0.000 0.305 13 G HA3 0.202 4.162 3.960 -0.000 0.000 0.305 13 G C 1.119 176.032 174.900 0.021 0.000 1.190 13 G CA -0.273 44.817 45.100 -0.016 0.000 0.933 13 G HN 0.483 nan 8.290 nan 0.000 0.503 14 T N -2.444 112.091 114.554 -0.032 0.000 2.833 14 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 14 T C 1.572 176.130 174.700 -0.236 0.000 1.054 14 T CA 1.487 63.498 62.100 -0.150 0.000 1.135 14 T CB -0.319 68.398 68.868 -0.252 0.000 0.869 14 T HN 0.382 nan 8.240 nan 0.000 0.466 15 Y N 1.928 122.224 120.300 -0.008 0.000 2.462 15 Y HA 0.528 5.078 4.550 0.000 0.000 0.261 15 Y C 1.482 177.299 175.900 -0.139 0.000 1.146 15 Y CA -0.082 57.983 58.100 -0.058 0.000 1.283 15 Y CB 0.532 38.962 38.460 -0.050 0.000 1.090 15 Y HN 0.644 nan 8.280 nan 0.000 0.526 16 G N -0.841 107.901 108.800 -0.097 0.000 2.350 16 G HA2 0.205 4.165 3.960 -0.000 0.000 0.305 16 G HA3 0.205 4.165 3.960 -0.000 0.000 0.305 16 G C -1.811 172.674 174.900 -0.692 0.000 1.479 16 G CA -0.747 44.002 45.100 -0.585 0.000 0.949 16 G HN -0.058 nan 8.290 nan 0.000 0.651 17 V N -0.283 118.933 119.914 -1.163 0.000 2.924 17 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 17 V C 0.257 176.095 176.094 -0.427 0.000 1.073 17 V CA -0.091 61.819 62.300 -0.650 0.000 1.098 17 V CB 1.324 32.802 31.823 -0.575 0.000 1.000 17 V HN 0.969 nan 8.190 nan 0.000 0.484 18 V N 6.441 126.105 119.914 -0.417 0.000 2.555 18 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 18 V C -1.014 174.829 176.094 -0.419 0.000 1.038 18 V CA -0.586 61.557 62.300 -0.262 0.000 0.887 18 V CB 1.551 33.286 31.823 -0.147 0.000 0.991 18 V HN 0.857 nan 8.190 nan 0.000 0.434 19 Y N 1.729 122.024 120.300 -0.008 0.000 2.536 19 Y HA 0.568 5.118 4.550 0.000 0.000 0.347 19 Y C 0.083 175.961 175.900 -0.037 0.000 1.000 19 Y CA -0.939 57.148 58.100 -0.021 0.000 1.051 19 Y CB 1.973 40.409 38.460 -0.039 0.000 1.259 19 Y HN 0.504 nan 8.280 nan 0.000 0.468 20 K N 1.740 122.198 120.400 0.097 0.000 2.185 20 K HA 0.879 5.199 4.320 -0.000 0.000 0.269 20 K C -1.368 175.157 176.600 -0.125 0.000 0.987 20 K CA -0.391 55.847 56.287 -0.081 0.000 0.865 20 K CB 0.864 33.252 32.500 -0.188 0.000 1.090 20 K HN 0.816 nan 8.250 nan 0.000 0.450 21 A N 3.839 126.527 122.820 -0.220 0.000 2.572 21 A HA 0.514 4.834 4.320 -0.000 0.000 0.295 21 A C -1.546 175.961 177.584 -0.130 0.000 1.072 21 A CA -0.898 51.022 52.037 -0.196 0.000 0.691 21 A CB 1.572 20.344 19.000 -0.379 0.000 1.291 21 A HN 0.816 nan 8.150 nan 0.000 0.404 22 R N 1.445 121.956 120.500 0.020 0.000 2.514 22 R HA 0.317 4.657 4.340 -0.000 0.000 0.301 22 R C -0.862 175.599 176.300 0.269 0.000 0.962 22 R CA -0.682 55.469 56.100 0.084 0.000 0.882 22 R CB 1.025 31.338 30.300 0.020 0.000 1.143 22 R HN 0.840 nan 8.270 nan 0.000 0.452 23 N N 3.401 122.255 118.700 0.256 0.000 2.442 23 N HA -0.005 4.735 4.740 -0.000 0.000 0.265 23 N C 0.190 175.710 175.510 0.016 0.000 1.138 23 N CA 0.397 53.539 53.050 0.153 0.000 0.956 23 N CB 1.195 39.749 38.487 0.112 0.000 1.067 23 N HN 0.619 nan 8.380 nan 0.000 0.474 24 K N 2.785 123.148 120.400 -0.061 0.000 2.032 24 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 24 K C 1.741 178.311 176.600 -0.051 0.000 1.048 24 K CA 1.846 58.099 56.287 -0.056 0.000 0.927 24 K CB -0.095 32.353 32.500 -0.088 0.000 0.712 24 K HN 0.637 nan 8.250 nan 0.000 0.441 25 L N -1.025 120.155 121.223 -0.072 0.000 2.049 25 L HA -0.018 4.322 4.340 -0.000 0.000 0.203 25 L C 2.506 179.359 176.870 -0.029 0.000 1.074 25 L CA 1.722 56.531 54.840 -0.053 0.000 0.749 25 L CB -1.460 40.559 42.059 -0.067 0.000 0.907 25 L HN 0.058 nan 8.230 nan 0.000 0.439 26 T N -3.447 111.094 114.554 -0.021 0.000 3.043 26 T HA 0.274 4.624 4.350 -0.000 0.000 0.263 26 T C 1.656 176.363 174.700 0.012 0.000 1.094 26 T CA 0.555 62.654 62.100 -0.000 0.000 1.127 26 T CB -0.169 68.706 68.868 0.011 0.000 0.905 26 T HN 0.786 nan 8.240 nan 0.000 0.490 27 G N 2.197 111.007 108.800 0.016 0.000 2.162 27 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 27 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 27 G C -0.116 174.803 174.900 0.032 0.000 0.976 27 G CA 0.380 45.493 45.100 0.022 0.000 0.655 27 G HN 1.084 nan 8.290 nan 0.000 0.533 28 E N 0.031 120.260 120.200 0.048 0.000 2.354 28 E HA 0.503 4.853 4.350 -0.000 0.000 0.269 28 E C -0.121 176.507 176.600 0.046 0.000 1.036 28 E CA -0.762 55.670 56.400 0.054 0.000 0.876 28 E CB 1.661 31.402 29.700 0.068 0.000 1.009 28 E HN 0.177 nan 8.360 nan 0.000 0.416 29 V N 4.102 124.020 119.914 0.007 0.000 2.407 29 V HA 0.328 4.448 4.120 -0.000 0.000 0.278 29 V C 0.330 176.395 176.094 -0.047 0.000 1.037 29 V CA -0.428 61.816 62.300 -0.094 0.000 0.900 29 V CB 0.758 32.454 31.823 -0.211 0.000 0.983 29 V HN 0.657 nan 8.190 nan 0.000 0.459 30 V N 2.197 122.063 119.914 -0.080 0.000 3.158 30 V HA 1.041 5.161 4.120 -0.000 0.000 0.311 30 V C -0.204 175.910 176.094 0.033 0.000 1.181 30 V CA -1.077 61.245 62.300 0.037 0.000 1.054 30 V CB 2.034 33.869 31.823 0.020 0.000 1.085 30 V HN 0.974 nan 8.190 nan 0.000 0.446 31 A N 1.692 124.626 122.820 0.190 0.000 2.303 31 A HA 0.855 5.175 4.320 -0.000 0.000 0.320 31 A C -1.011 176.679 177.584 0.176 0.000 1.192 31 A CA -0.516 51.651 52.037 0.216 0.000 0.821 31 A CB 1.099 20.262 19.000 0.271 0.000 1.188 31 A HN 1.389 nan 8.150 nan 0.000 0.492 32 L N 2.205 123.500 121.223 0.119 0.000 2.305 32 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 32 L C -0.091 176.925 176.870 0.245 0.000 1.013 32 L CA -0.184 54.742 54.840 0.143 0.000 0.819 32 L CB 1.273 43.330 42.059 -0.003 0.000 1.227 32 L HN 0.665 nan 8.230 nan 0.000 0.417 33 K N 4.900 125.456 120.400 0.261 0.000 2.265 33 K HA 0.426 4.746 4.320 -0.000 0.000 0.267 33 K C -0.925 175.729 176.600 0.091 0.000 0.994 33 K CA -0.554 55.833 56.287 0.167 0.000 0.860 33 K CB 0.788 33.426 32.500 0.230 0.000 1.099 33 K HN 0.557 nan 8.250 nan 0.000 0.448 34 K N 5.223 125.612 120.400 -0.018 0.000 2.281 34 K HA 0.314 4.634 4.320 -0.000 0.000 0.272 34 K C -0.380 176.051 176.600 -0.282 0.000 1.048 34 K CA -0.726 55.418 56.287 -0.238 0.000 0.898 34 K CB 0.961 33.381 32.500 -0.133 0.000 1.128 34 K HN 0.413 nan 8.250 nan 0.000 0.460 35 I N 3.644 124.042 120.570 -0.286 0.000 2.342 35 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 35 I C 1.154 177.134 176.117 -0.229 0.000 1.010 35 I CA -0.426 60.731 61.300 -0.238 0.000 1.308 35 I CB 0.871 38.728 38.000 -0.240 0.000 1.400 35 I HN 0.643 nan 8.210 nan 0.000 0.488 42 E N 0.568 120.803 120.200 0.058 0.000 2.694 42 E HA 0.208 4.558 4.350 -0.000 0.000 0.142 42 E C 0.585 177.237 176.600 0.086 0.000 0.861 42 E CA 0.161 56.604 56.400 0.071 0.000 1.387 42 E CB -0.077 29.655 29.700 0.053 0.000 0.989 42 E HN 0.628 nan 8.360 nan 0.000 0.462 43 G N 0.522 109.377 108.800 0.091 0.000 2.652 43 G HA2 0.360 4.320 3.960 -0.000 0.000 0.187 43 G HA3 0.360 4.320 3.960 -0.000 0.000 0.187 43 G C 0.056 175.018 174.900 0.103 0.000 1.219 43 G CA 0.475 45.633 45.100 0.097 0.000 0.667 43 G HN 0.408 nan 8.290 nan 0.000 0.781 44 V N 1.844 121.807 119.914 0.081 0.000 3.480 44 V HA -0.115 4.005 4.120 -0.000 0.000 0.494 44 V C -2.208 173.945 176.094 0.099 0.000 0.682 44 V CA -0.765 61.587 62.300 0.087 0.000 2.039 44 V CB -1.288 30.515 31.823 -0.033 0.000 2.474 44 V HN 0.537 nan 8.190 nan 0.000 0.505 45 P HA 0.053 nan 4.420 nan 0.000 0.264 45 P C 1.099 178.417 177.300 0.030 0.000 1.173 45 P CA 0.999 64.146 63.100 0.078 0.000 0.761 45 P CB 0.524 32.268 31.700 0.073 0.000 0.794 46 S N 1.751 117.465 115.700 0.023 0.000 2.363 46 S HA -0.212 4.258 4.470 -0.000 0.000 0.218 46 S C 1.756 176.348 174.600 -0.014 0.000 1.035 46 S CA 1.998 60.206 58.200 0.015 0.000 1.043 46 S CB -1.986 61.224 63.200 0.018 0.000 0.986 46 S HN 0.617 nan 8.310 nan 0.000 0.423 47 T N 0.004 114.539 114.554 -0.031 0.000 3.098 47 T HA 0.336 4.686 4.350 -0.000 0.000 0.266 47 T C 1.746 176.380 174.700 -0.109 0.000 1.145 47 T CA 0.866 62.933 62.100 -0.055 0.000 1.092 47 T CB -0.709 68.128 68.868 -0.051 0.000 0.908 47 T HN 0.605 nan 8.240 nan 0.000 0.526 48 A N 3.024 125.757 122.820 -0.144 0.000 1.834 48 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 48 A C 2.295 179.735 177.584 -0.240 0.000 1.203 48 A CA 1.844 53.700 52.037 -0.303 0.000 0.621 48 A CB -0.961 17.852 19.000 -0.312 0.000 0.841 48 A HN 0.776 nan 8.150 nan 0.000 0.446 49 I N -1.325 119.172 120.570 -0.122 0.000 2.454 49 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 49 I C 2.145 178.227 176.117 -0.058 0.000 1.156 49 I CA 2.216 63.473 61.300 -0.071 0.000 1.433 49 I CB -0.491 37.483 38.000 -0.044 0.000 1.082 49 I HN 0.363 nan 8.210 nan 0.000 0.432 50 R N 1.035 121.499 120.500 -0.060 0.000 2.062 50 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 50 R C 2.236 178.501 176.300 -0.058 0.000 1.128 50 R CA 1.675 57.750 56.100 -0.043 0.000 0.960 50 R CB -0.258 30.021 30.300 -0.034 0.000 0.855 50 R HN 0.530 nan 8.270 nan 0.000 0.432 51 E N 0.306 120.451 120.200 -0.093 0.000 2.077 51 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 51 E C 1.989 178.534 176.600 -0.092 0.000 0.989 51 E CA 1.101 57.443 56.400 -0.097 0.000 0.800 51 E CB 0.003 29.621 29.700 -0.137 0.000 0.746 51 E HN 0.331 nan 8.360 nan 0.000 0.452 52 I N 1.045 121.542 120.570 -0.121 0.000 2.315 52 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 52 I C 2.269 178.358 176.117 -0.047 0.000 1.117 52 I CA 1.124 62.373 61.300 -0.087 0.000 1.404 52 I CB -1.131 36.815 38.000 -0.091 0.000 1.071 52 I HN -0.035 nan 8.210 nan 0.000 0.419 53 S N 0.996 116.671 115.700 -0.041 0.000 2.399 53 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 53 S C 2.088 176.678 174.600 -0.017 0.000 1.022 53 S CA 0.896 59.082 58.200 -0.024 0.000 0.983 53 S CB -0.287 62.905 63.200 -0.013 0.000 0.803 53 S HN 0.396 nan 8.310 nan 0.000 0.480 54 L N 1.089 122.301 121.223 -0.019 0.000 2.191 54 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 54 L C 1.876 178.746 176.870 0.000 0.000 1.103 54 L CA 0.807 55.642 54.840 -0.008 0.000 0.769 54 L CB -0.608 41.443 42.059 -0.013 0.000 0.908 54 L HN 0.319 nan 8.230 nan 0.000 0.438 55 L N -0.426 120.796 121.223 -0.001 0.000 2.362 55 L HA -0.174 4.166 4.340 -0.000 0.000 0.219 55 L C 2.321 179.205 176.870 0.024 0.000 1.134 55 L CA 0.917 55.768 54.840 0.019 0.000 0.807 55 L CB -0.552 41.531 42.059 0.041 0.000 0.927 55 L HN 0.255 nan 8.230 nan 0.000 0.447 56 K N -0.005 120.397 120.400 0.002 0.000 2.283 56 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 56 K C 1.631 178.242 176.600 0.018 0.000 1.048 56 K CA 0.709 56.994 56.287 -0.002 0.000 0.948 56 K CB 0.078 32.569 32.500 -0.014 0.000 0.742 56 K HN 0.259 nan 8.250 nan 0.000 0.458 57 E N 0.513 120.729 120.200 0.026 0.000 2.371 57 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 57 E C 0.162 176.799 176.600 0.062 0.000 1.012 57 E CA 0.146 56.570 56.400 0.040 0.000 0.860 57 E CB -0.091 29.635 29.700 0.043 0.000 0.811 57 E HN 0.072 nan 8.360 nan 0.000 0.502 58 L N 2.710 123.972 121.223 0.066 0.000 2.562 58 L HA 0.027 4.367 4.340 -0.000 0.000 0.271 58 L C -0.138 176.783 176.870 0.084 0.000 1.167 58 L CA 0.395 55.306 54.840 0.119 0.000 0.917 58 L CB -0.275 41.847 42.059 0.106 0.000 1.187 58 L HN -0.112 nan 8.230 nan 0.000 0.482 59 N N 3.700 122.423 118.700 0.038 0.000 2.504 59 N HA 0.368 5.108 4.740 -0.000 0.000 0.280 59 N C -1.485 173.804 175.510 -0.368 0.000 1.052 59 N CA -0.437 52.553 53.050 -0.099 0.000 0.887 59 N CB 0.634 39.086 38.487 -0.059 0.000 1.323 59 N HN 0.554 nan 8.380 nan 0.000 0.509 60 H N 3.670 122.448 119.070 -0.486 0.000 3.038 60 H HA 0.333 4.889 4.556 -0.000 0.000 0.362 60 H C -2.287 172.844 175.328 -0.327 0.000 1.167 60 H CA -1.377 54.277 56.048 -0.657 0.000 1.197 60 H CB 2.661 31.722 29.762 -1.168 0.000 1.840 60 H HN 0.391 nan 8.280 nan 0.000 0.540 61 P HA -0.080 nan 4.420 nan 0.000 0.223 61 P C -0.066 177.213 177.300 -0.035 0.000 1.144 61 P CA 1.108 64.065 63.100 -0.238 0.000 0.783 61 P CB 0.384 31.903 31.700 -0.300 0.000 0.771 62 N N -0.761 118.059 118.700 0.200 0.000 2.234 62 N HA 0.253 4.993 4.740 -0.000 0.000 0.227 62 N C -0.040 175.537 175.510 0.111 0.000 1.151 62 N CA -0.124 53.005 53.050 0.131 0.000 0.865 62 N CB 0.303 38.858 38.487 0.113 0.000 1.066 62 N HN 0.156 nan 8.380 nan 0.000 0.515 63 I N 0.889 121.528 120.570 0.116 0.000 2.466 63 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 63 I C -0.247 175.949 176.117 0.133 0.000 1.026 63 I CA -1.140 60.263 61.300 0.171 0.000 1.078 63 I CB 2.199 40.287 38.000 0.147 0.000 1.249 63 I HN -0.230 nan 8.210 nan 0.000 0.429 64 V N 5.701 125.698 119.914 0.138 0.000 2.540 64 V HA -0.051 4.069 4.120 -0.000 0.000 0.297 64 V C 0.584 176.827 176.094 0.249 0.000 1.024 64 V CA 0.057 62.431 62.300 0.123 0.000 1.105 64 V CB 0.428 32.258 31.823 0.011 0.000 0.938 64 V HN 0.582 nan 8.190 nan 0.000 0.482 65 K N 4.780 125.297 120.400 0.195 0.000 2.416 65 K HA 0.160 4.480 4.320 -0.000 0.000 0.283 65 K C -0.712 176.019 176.600 0.219 0.000 1.037 65 K CA -0.091 56.299 56.287 0.172 0.000 0.995 65 K CB 0.380 32.937 32.500 0.095 0.000 0.938 65 K HN 0.503 nan 8.250 nan 0.000 0.475 66 L N 6.883 128.167 121.223 0.102 0.000 2.261 66 L HA 0.236 4.576 4.340 -0.000 0.000 0.289 66 L C 0.094 176.886 176.870 -0.130 0.000 1.059 66 L CA 0.354 55.076 54.840 -0.196 0.000 0.816 66 L CB 0.402 42.334 42.059 -0.212 0.000 1.191 66 L HN 0.867 nan 8.230 nan 0.000 0.431 67 L N 3.013 124.154 121.223 -0.137 0.000 2.162 67 L HA 0.232 4.572 4.340 -0.000 0.000 0.205 67 L C 0.175 177.011 176.870 -0.056 0.000 1.086 67 L CA 0.560 55.368 54.840 -0.053 0.000 0.778 67 L CB -0.097 41.960 42.059 -0.003 0.000 0.928 67 L HN 0.604 nan 8.230 nan 0.000 0.446 68 D N -1.587 118.755 120.400 -0.098 0.000 2.609 68 D HA 0.396 5.036 4.640 -0.000 0.000 0.239 68 D C -1.351 174.908 176.300 -0.069 0.000 1.229 68 D CA -0.183 53.788 54.000 -0.050 0.000 0.808 68 D CB 3.717 44.523 40.800 0.010 0.000 1.448 68 D HN -0.393 nan 8.370 nan 0.000 0.433 69 V N 2.296 122.201 119.914 -0.015 0.000 2.419 69 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 69 V C -0.580 175.560 176.094 0.076 0.000 1.017 69 V CA -0.557 61.751 62.300 0.013 0.000 0.844 69 V CB 1.148 32.967 31.823 -0.006 0.000 1.011 69 V HN 0.329 nan 8.190 nan 0.000 0.429 70 I N 3.462 124.116 120.570 0.140 0.000 2.441 70 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 70 I C -0.006 176.284 176.117 0.288 0.000 0.994 70 I CA -0.324 61.088 61.300 0.187 0.000 1.144 70 I CB 1.444 39.545 38.000 0.169 0.000 1.314 70 I HN 0.608 nan 8.210 nan 0.000 0.445 71 H N 5.130 124.276 119.070 0.127 0.000 2.595 71 H HA 0.660 5.216 4.556 -0.000 0.000 0.313 71 H C -1.173 174.228 175.328 0.122 0.000 1.023 71 H CA -0.463 55.660 56.048 0.124 0.000 1.218 71 H CB 0.750 30.562 29.762 0.085 0.000 1.403 71 H HN 0.761 nan 8.280 nan 0.000 0.477 72 T N 1.410 116.117 114.554 0.256 0.000 2.916 72 T HA 0.154 4.504 4.350 -0.000 0.000 0.305 72 T C 0.027 174.807 174.700 0.134 0.000 1.119 72 T CA -1.066 61.095 62.100 0.101 0.000 1.008 72 T CB 1.791 70.730 68.868 0.118 0.000 1.129 72 T HN 0.600 nan 8.240 nan 0.000 0.480 73 E N 1.696 121.922 120.200 0.044 0.000 2.403 73 E HA -0.247 4.103 4.350 -0.000 0.000 0.241 73 E C 0.386 177.039 176.600 0.089 0.000 1.201 73 E CA 1.072 57.510 56.400 0.062 0.000 0.721 73 E CB -1.928 27.831 29.700 0.099 0.000 1.245 73 E HN 0.767 nan 8.360 nan 0.000 0.392 74 N N -2.449 116.296 118.700 0.074 0.000 2.778 74 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 74 N C -0.295 175.363 175.510 0.247 0.000 1.069 74 N CA 1.570 54.745 53.050 0.208 0.000 0.831 74 N CB -0.435 38.128 38.487 0.126 0.000 1.142 74 N HN 0.256 nan 8.380 nan 0.000 0.573 75 K N 0.809 121.347 120.400 0.229 0.000 2.166 75 K HA 0.549 4.869 4.320 -0.000 0.000 0.245 75 K C 0.158 176.808 176.600 0.084 0.000 0.967 75 K CA -0.591 55.739 56.287 0.072 0.000 0.863 75 K CB 1.927 34.416 32.500 -0.018 0.000 1.107 75 K HN 0.122 nan 8.250 nan 0.000 0.436 76 L N 2.301 123.431 121.223 -0.156 0.000 2.325 76 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 76 L C -1.488 175.234 176.870 -0.247 0.000 1.004 76 L CA -0.828 53.953 54.840 -0.098 0.000 0.823 76 L CB 0.682 42.689 42.059 -0.086 0.000 1.236 76 L HN 0.472 nan 8.230 nan 0.000 0.415 77 Y N 5.097 125.435 120.300 0.064 0.000 2.352 77 Y HA 0.502 5.052 4.550 -0.000 0.000 0.339 77 Y C -0.349 175.563 175.900 0.019 0.000 0.992 77 Y CA -0.600 57.532 58.100 0.053 0.000 1.100 77 Y CB 1.802 40.305 38.460 0.072 0.000 1.192 77 Y HN 0.345 nan 8.280 nan 0.000 0.458 78 L N 4.669 125.974 121.223 0.137 0.000 2.313 78 L HA 0.589 4.929 4.340 -0.000 0.000 0.283 78 L C -0.931 175.898 176.870 -0.069 0.000 1.013 78 L CA -1.101 53.709 54.840 -0.049 0.000 0.816 78 L CB 1.410 43.437 42.059 -0.054 0.000 1.236 78 L HN 0.323 nan 8.230 nan 0.000 0.419 79 V N 3.740 123.545 119.914 -0.182 0.000 2.350 79 V HA 0.417 4.537 4.120 -0.000 0.000 0.276 79 V C -0.322 175.641 176.094 -0.220 0.000 1.028 79 V CA -0.287 61.960 62.300 -0.088 0.000 0.860 79 V CB 1.067 32.892 31.823 0.004 0.000 0.990 79 V HN 0.383 nan 8.190 nan 0.000 0.453 80 F N 2.320 122.299 119.950 0.048 0.000 2.507 80 F HA 0.482 5.009 4.527 0.000 0.000 0.327 80 F C 0.785 176.623 175.800 0.064 0.000 1.068 80 F CA -0.997 57.034 58.000 0.051 0.000 0.965 80 F CB 1.404 40.428 39.000 0.040 0.000 1.192 80 F HN 0.630 nan 8.300 nan 0.000 0.476 81 E N 1.229 121.598 120.200 0.283 0.000 2.398 81 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 81 E C -1.279 175.449 176.600 0.214 0.000 1.046 81 E CA -0.345 56.174 56.400 0.198 0.000 0.908 81 E CB 0.816 30.599 29.700 0.139 0.000 0.963 81 E HN 0.514 nan 8.360 nan 0.000 0.431 82 F N 2.996 122.963 119.950 0.029 0.000 2.410 82 F HA 0.369 4.896 4.527 -0.000 0.000 0.349 82 F C -1.211 174.556 175.800 -0.056 0.000 1.117 82 F CA -0.881 57.096 58.000 -0.038 0.000 1.104 82 F CB 0.655 39.603 39.000 -0.086 0.000 1.122 82 F HN 0.385 nan 8.300 nan 0.000 0.483 83 L N 5.920 126.670 121.223 -0.788 0.000 2.334 83 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 83 L C 1.155 177.367 176.870 -1.096 0.000 1.020 83 L CA -0.409 54.067 54.840 -0.606 0.000 0.812 83 L CB 1.413 43.259 42.059 -0.356 0.000 1.264 83 L HN 0.622 nan 8.230 nan 0.000 0.439 84 H N 0.380 119.120 119.070 -0.550 0.000 2.535 84 H HA 0.111 4.667 4.556 -0.000 0.000 0.273 84 H C -0.006 175.164 175.328 -0.264 0.000 0.983 84 H CA 0.506 56.325 56.048 -0.381 0.000 1.238 84 H CB 0.882 30.590 29.762 -0.090 0.000 1.412 84 H HN 0.496 nan 8.280 nan 0.000 0.562 85 Q N 1.157 120.843 119.800 -0.190 0.000 2.426 85 Q HA 0.167 4.507 4.340 -0.000 0.000 0.278 85 Q C -1.767 174.135 176.000 -0.163 0.000 1.007 85 Q CA -0.893 54.835 55.803 -0.126 0.000 0.850 85 Q CB 2.239 30.949 28.738 -0.047 0.000 1.427 85 Q HN 0.247 nan 8.270 nan 0.000 0.391 86 D N 1.256 121.587 120.400 -0.115 0.000 2.294 86 D HA 0.170 4.810 4.640 -0.000 0.000 0.250 86 D C 0.662 176.929 176.300 -0.055 0.000 1.058 86 D CA -0.695 53.230 54.000 -0.124 0.000 0.950 86 D CB 0.996 41.725 40.800 -0.119 0.000 1.158 86 D HN 0.466 nan 8.370 nan 0.000 0.453 87 L N 0.761 121.938 121.223 -0.078 0.000 2.131 87 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 87 L C 1.975 178.895 176.870 0.083 0.000 1.092 87 L CA 1.749 56.600 54.840 0.018 0.000 0.759 87 L CB -0.807 41.221 42.059 -0.053 0.000 0.903 87 L HN 0.573 nan 8.230 nan 0.000 0.435 88 K N 0.432 120.841 120.400 0.016 0.000 2.026 88 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 88 K C 2.233 178.866 176.600 0.055 0.000 1.048 88 K CA 2.051 58.357 56.287 0.031 0.000 0.929 88 K CB -0.413 32.083 32.500 -0.006 0.000 0.713 88 K HN 0.332 nan 8.250 nan 0.000 0.439 89 K N -0.970 119.462 120.400 0.054 0.000 2.057 89 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 89 K C 2.103 178.777 176.600 0.123 0.000 1.049 89 K CA 1.559 57.887 56.287 0.068 0.000 0.931 89 K CB -0.388 32.145 32.500 0.055 0.000 0.714 89 K HN 0.194 nan 8.250 nan 0.000 0.440 90 F N 1.500 121.450 119.950 0.000 0.000 2.134 90 F HA -0.130 4.397 4.527 0.000 0.000 0.299 90 F C 2.015 177.843 175.800 0.046 0.000 1.097 90 F CA 1.452 59.468 58.000 0.026 0.000 1.264 90 F CB -0.147 38.877 39.000 0.040 0.000 1.001 90 F HN 0.014 nan 8.300 nan 0.000 0.479 91 M N -0.207 119.407 119.600 0.023 0.000 2.117 91 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 91 M C 1.771 178.018 176.300 -0.088 0.000 1.065 91 M CA 1.799 57.057 55.300 -0.069 0.000 1.114 91 M CB -0.644 31.982 32.600 0.043 0.000 1.361 91 M HN 0.035 nan 8.290 nan 0.000 0.408 92 D N 0.608 120.992 120.400 -0.028 0.000 2.144 92 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 92 D C 1.904 178.173 176.300 -0.051 0.000 0.984 92 D CA 1.552 55.539 54.000 -0.021 0.000 0.834 92 D CB -0.196 40.609 40.800 0.009 0.000 0.955 92 D HN 0.332 nan 8.370 nan 0.000 0.465 93 A N 0.229 123.008 122.820 -0.069 0.000 2.067 93 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 93 A C 2.076 179.575 177.584 -0.142 0.000 1.158 93 A CA 1.144 53.137 52.037 -0.073 0.000 0.661 93 A CB -0.038 18.946 19.000 -0.025 0.000 0.801 93 A HN 0.127 nan 8.150 nan 0.000 0.452 94 S N -0.567 114.976 115.700 -0.262 0.000 2.572 94 S HA 0.403 4.873 4.470 -0.000 0.000 0.228 94 S C 1.686 176.195 174.600 -0.152 0.000 0.963 94 S CA 0.291 58.329 58.200 -0.270 0.000 0.939 94 S CB 0.330 63.226 63.200 -0.507 0.000 0.804 94 S HN 0.706 nan 8.310 nan 0.000 0.480 95 A N 1.690 124.447 122.820 -0.105 0.000 2.019 95 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 95 A C 1.869 179.421 177.584 -0.053 0.000 1.164 95 A CA 1.130 53.127 52.037 -0.066 0.000 0.644 95 A CB -0.512 18.463 19.000 -0.043 0.000 0.805 95 A HN 0.512 nan 8.150 nan 0.000 0.449 96 L N -1.864 119.330 121.223 -0.049 0.000 2.131 96 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 96 L C 2.708 179.554 176.870 -0.039 0.000 1.087 96 L CA 1.687 56.505 54.840 -0.037 0.000 0.767 96 L CB -0.366 41.676 42.059 -0.028 0.000 0.917 96 L HN 0.478 nan 8.230 nan 0.000 0.441 97 T N -1.477 113.049 114.554 -0.047 0.000 3.000 97 T HA 0.351 4.701 4.350 -0.000 0.000 0.248 97 T C 0.748 175.419 174.700 -0.048 0.000 1.034 97 T CA 0.587 62.661 62.100 -0.043 0.000 1.060 97 T CB 0.106 68.951 68.868 -0.038 0.000 0.983 97 T HN 0.498 nan 8.240 nan 0.000 0.482 98 G N 1.075 109.835 108.800 -0.067 0.000 2.705 98 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 98 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 98 G C -0.660 174.201 174.900 -0.065 0.000 1.285 98 G CA -0.510 44.552 45.100 -0.063 0.000 0.800 98 G HN 0.560 nan 8.290 nan 0.000 0.611 99 I N 3.404 123.943 120.570 -0.051 0.000 2.471 99 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 99 I C -1.190 174.943 176.117 0.027 0.000 1.079 99 I CA -1.600 59.697 61.300 -0.005 0.000 1.398 99 I CB 1.072 39.121 38.000 0.082 0.000 1.403 99 I HN 0.337 nan 8.210 nan 0.000 0.530 100 P HA -0.067 nan 4.420 nan 0.000 0.265 100 P C 0.625 177.940 177.300 0.024 0.000 1.193 100 P CA -0.274 62.836 63.100 0.017 0.000 0.765 100 P CB 0.965 32.670 31.700 0.009 0.000 0.823 101 L N 6.050 127.293 121.223 0.033 0.000 2.043 101 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 101 L C -0.894 175.989 176.870 0.022 0.000 1.075 101 L CA 2.578 57.455 54.840 0.061 0.000 0.752 101 L CB -2.244 39.855 42.059 0.065 0.000 0.891 101 L HN 0.336 nan 8.230 nan 0.000 0.432 102 P HA -0.175 nan 4.420 nan 0.000 0.218 102 P C 2.163 179.411 177.300 -0.086 0.000 1.149 102 P CA 1.260 64.321 63.100 -0.065 0.000 0.817 102 P CB -0.027 31.635 31.700 -0.063 0.000 0.785 103 L N -1.187 119.974 121.223 -0.104 0.000 2.095 103 L HA -0.069 4.271 4.340 -0.000 0.000 0.204 103 L C 2.161 178.861 176.870 -0.282 0.000 1.080 103 L CA 1.299 55.983 54.840 -0.260 0.000 0.759 103 L CB -0.484 41.430 42.059 -0.242 0.000 0.914 103 L HN -0.064 nan 8.230 nan 0.000 0.439 104 I N 0.086 120.634 120.570 -0.036 0.000 2.226 104 I HA -0.371 3.799 4.170 -0.000 0.000 0.245 104 I C 2.588 178.818 176.117 0.189 0.000 1.100 104 I CA 1.409 62.797 61.300 0.147 0.000 1.374 104 I CB -0.310 37.846 38.000 0.259 0.000 1.057 104 I HN 0.271 nan 8.210 nan 0.000 0.413 105 K N 0.586 121.065 120.400 0.133 0.000 2.057 105 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 105 K C 2.369 179.087 176.600 0.197 0.000 1.049 105 K CA 1.821 58.189 56.287 0.135 0.000 0.931 105 K CB -0.115 32.291 32.500 -0.156 0.000 0.714 105 K HN 0.126 nan 8.250 nan 0.000 0.440 106 S N -0.497 115.241 115.700 0.064 0.000 2.356 106 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 106 S C 1.912 176.661 174.600 0.249 0.000 1.032 106 S CA 1.093 59.350 58.200 0.094 0.000 1.005 106 S CB -0.390 62.787 63.200 -0.039 0.000 0.867 106 S HN 0.398 nan 8.310 nan 0.000 0.449 107 Y N 1.170 121.535 120.300 0.108 0.000 2.145 107 Y HA 0.004 4.554 4.550 -0.000 0.000 0.286 107 Y C 2.322 178.265 175.900 0.071 0.000 1.145 107 Y CA 0.600 58.745 58.100 0.075 0.000 1.148 107 Y CB -1.327 37.179 38.460 0.078 0.000 0.981 107 Y HN 0.302 nan 8.280 nan 0.000 0.507 108 L N -0.751 120.639 121.223 0.279 0.000 2.046 108 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 108 L C 2.259 179.203 176.870 0.124 0.000 1.077 108 L CA 1.556 56.493 54.840 0.163 0.000 0.747 108 L CB -1.205 40.888 42.059 0.057 0.000 0.896 108 L HN 0.134 nan 8.230 nan 0.000 0.432 109 F N 0.290 120.191 119.950 -0.081 0.000 2.095 109 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 109 F C 2.505 178.156 175.800 -0.248 0.000 1.104 109 F CA 2.103 59.794 58.000 -0.515 0.000 1.232 109 F CB -0.420 38.268 39.000 -0.520 0.000 0.987 109 F HN 0.243 nan 8.300 nan 0.000 0.475 110 Q N 0.006 119.783 119.800 -0.037 0.000 2.084 110 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 110 Q C 2.365 178.295 176.000 -0.117 0.000 0.978 110 Q CA 1.825 57.573 55.803 -0.090 0.000 0.844 110 Q CB -0.337 28.435 28.738 0.057 0.000 0.898 110 Q HN 0.467 nan 8.270 nan 0.000 0.426 111 L N 0.265 121.449 121.223 -0.066 0.000 2.083 111 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 111 L C 2.269 179.077 176.870 -0.103 0.000 1.083 111 L CA 0.872 55.674 54.840 -0.065 0.000 0.752 111 L CB -0.365 41.674 42.059 -0.033 0.000 0.899 111 L HN 0.260 nan 8.230 nan 0.000 0.433 112 L N -0.831 120.300 121.223 -0.153 0.000 2.093 112 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 112 L C 2.707 179.431 176.870 -0.244 0.000 1.085 112 L CA 1.197 55.934 54.840 -0.172 0.000 0.755 112 L CB -0.424 41.523 42.059 -0.187 0.000 0.904 112 L HN 0.338 nan 8.230 nan 0.000 0.435 113 Q N -0.389 119.204 119.800 -0.345 0.000 2.084 113 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 113 Q C 2.306 178.108 176.000 -0.329 0.000 0.978 113 Q CA 1.497 57.118 55.803 -0.303 0.000 0.844 113 Q CB -0.401 28.171 28.738 -0.278 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.426 114 G N 0.844 109.465 108.800 -0.299 0.000 2.418 114 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 114 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 114 G C 1.407 176.150 174.900 -0.262 0.000 1.158 114 G CA 0.429 45.312 45.100 -0.361 0.000 0.771 114 G HN 0.155 nan 8.290 nan 0.000 0.545 115 L N 0.538 121.639 121.223 -0.203 0.000 2.056 115 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 115 L C 3.442 180.018 176.870 -0.490 0.000 1.078 115 L CA 0.930 55.545 54.840 -0.374 0.000 0.749 115 L CB -0.503 41.367 42.059 -0.315 0.000 0.901 115 L HN 0.319 nan 8.230 nan 0.000 0.433 116 A N 0.140 122.806 122.820 -0.255 0.000 1.917 116 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 116 A C 2.161 179.699 177.584 -0.076 0.000 1.182 116 A CA 1.869 53.838 52.037 -0.114 0.000 0.633 116 A CB -0.878 18.081 19.000 -0.068 0.000 0.819 116 A HN 0.408 nan 8.150 nan 0.000 0.448 117 F N 0.432 120.204 119.950 -0.297 0.000 2.051 117 F HA -0.237 4.290 4.527 -0.000 0.000 0.296 117 F C 2.554 178.251 175.800 -0.172 0.000 1.122 117 F CA 1.777 59.627 58.000 -0.249 0.000 1.201 117 F CB -0.834 37.816 39.000 -0.584 0.000 0.978 117 F HN 0.305 nan 8.300 nan 0.000 0.472 118 C N 0.236 119.318 119.300 -0.365 0.000 2.413 118 C HA -0.216 4.244 4.460 -0.000 0.000 0.276 118 C C 2.692 177.597 174.990 -0.143 0.000 1.236 118 C CA 1.609 60.362 59.018 -0.441 0.000 1.735 118 C CB -1.841 25.479 27.740 -0.701 0.000 2.031 118 C HN 0.563 nan 8.230 nan 0.000 0.474 119 H N 0.631 119.629 119.070 -0.121 0.000 2.421 119 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 119 H C 2.433 177.720 175.328 -0.068 0.000 1.087 119 H CA 1.444 57.465 56.048 -0.045 0.000 1.330 119 H CB -0.043 29.724 29.762 0.009 0.000 1.388 119 H HN 0.613 nan 8.280 nan 0.000 0.526 120 S N 0.187 115.903 115.700 0.026 0.000 2.453 120 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 120 S C 1.137 175.620 174.600 -0.196 0.000 1.005 120 S CA 0.881 59.042 58.200 -0.063 0.000 0.949 120 S CB -0.151 63.010 63.200 -0.064 0.000 0.774 120 S HN 0.479 nan 8.310 nan 0.000 0.510 121 H N 1.358 120.257 119.070 -0.286 0.000 2.505 121 H HA 0.464 5.020 4.556 -0.000 0.000 0.289 121 H C 0.205 175.433 175.328 -0.166 0.000 1.052 121 H CA -0.265 55.613 56.048 -0.283 0.000 1.156 121 H CB 0.166 29.646 29.762 -0.471 0.000 1.507 121 H HN 0.106 nan 8.280 nan 0.000 0.548 122 R N -0.230 120.253 120.500 -0.027 0.000 3.525 122 R HA -0.117 4.223 4.340 -0.000 0.000 0.276 122 R C -1.117 175.194 176.300 0.017 0.000 1.116 122 R CA 0.301 56.396 56.100 -0.009 0.000 0.745 122 R CB -2.557 27.723 30.300 -0.034 0.000 1.185 122 R HN 0.099 nan 8.270 nan 0.000 0.454 123 V N 1.768 121.703 119.914 0.036 0.000 2.448 123 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 123 V C 0.213 176.422 176.094 0.191 0.000 1.025 123 V CA -0.773 61.557 62.300 0.050 0.000 0.859 123 V CB 2.010 33.786 31.823 -0.078 0.000 0.988 123 V HN 0.044 nan 8.190 nan 0.000 0.431 124 L N 2.820 124.204 121.223 0.269 0.000 2.330 124 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 124 L C 0.799 177.975 176.870 0.510 0.000 1.013 124 L CA -0.195 54.898 54.840 0.421 0.000 0.816 124 L CB 1.293 43.574 42.059 0.370 0.000 1.287 124 L HN 0.707 nan 8.230 nan 0.000 0.435 125 H N 0.954 120.326 119.070 0.503 0.000 2.300 125 H HA 0.070 4.626 4.556 -0.000 0.000 0.312 125 H C 1.296 176.728 175.328 0.174 0.000 1.057 125 H CA 1.318 57.549 56.048 0.305 0.000 1.380 125 H CB 0.383 30.161 29.762 0.027 0.000 1.424 125 H HN 0.575 nan 8.280 nan 0.000 0.534 126 R N -0.161 120.551 120.500 0.353 0.000 3.603 126 R HA -0.183 4.157 4.340 -0.000 0.000 0.479 126 R C -0.878 175.527 176.300 0.174 0.000 0.745 126 R CA 1.719 57.889 56.100 0.118 0.000 1.476 126 R CB -2.237 28.038 30.300 -0.042 0.000 2.147 126 R HN 0.529 nan 8.270 nan 0.000 0.447 127 D N -0.187 120.469 120.400 0.428 0.000 2.865 127 D HA 0.280 4.920 4.640 -0.000 0.000 0.347 127 D C -0.474 175.862 176.300 0.060 0.000 1.498 127 D CA -0.277 53.880 54.000 0.262 0.000 0.787 127 D CB 0.165 41.121 40.800 0.260 0.000 1.190 127 D HN 0.295 nan 8.370 nan 0.000 0.445 128 L N 1.616 122.715 121.223 -0.206 0.000 2.490 128 L HA 0.231 4.571 4.340 -0.000 0.000 0.274 128 L C 0.540 177.208 176.870 -0.338 0.000 1.201 128 L CA 0.650 55.174 54.840 -0.525 0.000 0.869 128 L CB 0.383 42.192 42.059 -0.416 0.000 1.123 128 L HN 0.134 nan 8.230 nan 0.000 0.484 129 K N 1.764 121.888 120.400 -0.460 0.000 2.607 129 K HA 0.367 4.687 4.320 -0.000 0.000 0.287 129 K C -2.751 173.541 176.600 -0.512 0.000 0.996 129 K CA -1.603 54.273 56.287 -0.687 0.000 0.876 129 K CB 0.997 33.224 32.500 -0.455 0.000 1.496 129 K HN -0.059 nan 8.250 nan 0.000 0.415 130 P HA -0.205 nan 4.420 nan 0.000 0.216 130 P C 0.781 177.960 177.300 -0.201 0.000 1.150 130 P CA 1.529 64.472 63.100 -0.261 0.000 0.843 130 P CB 0.160 31.775 31.700 -0.142 0.000 0.787 131 Q N -0.366 119.318 119.800 -0.194 0.000 2.170 131 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 131 Q C 1.281 177.172 176.000 -0.182 0.000 0.976 131 Q CA 1.385 57.094 55.803 -0.156 0.000 0.858 131 Q CB -0.977 27.682 28.738 -0.132 0.000 0.907 131 Q HN 0.573 nan 8.270 nan 0.000 0.433 132 N N -0.322 118.248 118.700 -0.217 0.000 2.279 132 N HA 0.119 4.859 4.740 -0.000 0.000 0.226 132 N C -0.734 174.619 175.510 -0.262 0.000 1.126 132 N CA -0.103 52.810 53.050 -0.229 0.000 0.846 132 N CB 0.422 38.800 38.487 -0.181 0.000 1.050 132 N HN 0.127 nan 8.380 nan 0.000 0.502 133 L N 1.631 122.703 121.223 -0.251 0.000 2.305 133 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 133 L C -0.810 175.911 176.870 -0.248 0.000 1.013 133 L CA -0.850 53.840 54.840 -0.250 0.000 0.819 133 L CB 1.655 43.568 42.059 -0.243 0.000 1.227 133 L HN 0.039 nan 8.230 nan 0.000 0.417 134 L N 5.073 126.141 121.223 -0.257 0.000 2.334 134 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 134 L C 0.018 176.713 176.870 -0.292 0.000 1.014 134 L CA -0.481 54.199 54.840 -0.267 0.000 0.815 134 L CB 1.874 43.771 42.059 -0.271 0.000 1.268 134 L HN 0.541 nan 8.230 nan 0.000 0.428 135 I N 0.381 120.770 120.570 -0.302 0.000 2.797 135 I HA 0.734 4.904 4.170 -0.000 0.000 0.307 135 I C -0.589 175.402 176.117 -0.209 0.000 1.033 135 I CA -0.736 60.375 61.300 -0.314 0.000 1.071 135 I CB 2.345 40.078 38.000 -0.445 0.000 1.255 135 I HN 0.656 nan 8.210 nan 0.000 0.445 136 N N 0.374 118.984 118.700 -0.150 0.000 2.469 136 N HA 0.317 5.057 4.740 -0.000 0.000 0.286 136 N C 0.497 175.957 175.510 -0.083 0.000 1.275 136 N CA -0.227 52.769 53.050 -0.091 0.000 0.790 136 N CB 0.986 39.441 38.487 -0.052 0.000 1.446 136 N HN 0.752 nan 8.380 nan 0.000 0.501 137 T N -2.965 111.542 114.554 -0.078 0.000 2.897 137 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 137 T C 0.637 175.314 174.700 -0.038 0.000 1.084 137 T CA 1.238 63.297 62.100 -0.069 0.000 1.123 137 T CB -0.479 68.341 68.868 -0.081 0.000 0.865 137 T HN 0.675 nan 8.240 nan 0.000 0.496 138 E N 0.863 121.046 120.200 -0.028 0.000 2.489 138 E HA 0.334 4.684 4.350 -0.000 0.000 0.193 138 E C 1.534 178.138 176.600 0.007 0.000 1.057 138 E CA 0.123 56.516 56.400 -0.011 0.000 0.866 138 E CB -0.137 29.556 29.700 -0.011 0.000 0.916 138 E HN 0.694 nan 8.360 nan 0.000 0.500 139 G N 1.047 109.860 108.800 0.022 0.000 2.175 139 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 139 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 139 G C 0.343 175.336 174.900 0.156 0.000 0.982 139 G CA -0.022 45.127 45.100 0.081 0.000 0.641 139 G HN 0.463 nan 8.290 nan 0.000 0.527 140 A N -0.405 122.456 122.820 0.068 0.000 2.286 140 A HA 0.867 5.187 4.320 -0.000 0.000 0.286 140 A C 0.018 177.572 177.584 -0.049 0.000 1.097 140 A CA 0.157 52.217 52.037 0.038 0.000 0.821 140 A CB 1.014 20.008 19.000 -0.012 0.000 1.076 140 A HN 1.445 nan 8.150 nan 0.000 0.490 141 I N -0.146 120.364 120.570 -0.101 0.000 2.686 141 I HA 0.540 4.710 4.170 -0.000 0.000 0.295 141 I C -1.077 174.947 176.117 -0.154 0.000 1.114 141 I CA -0.589 60.545 61.300 -0.276 0.000 1.038 141 I CB 1.883 39.542 38.000 -0.568 0.000 1.238 141 I HN 0.725 nan 8.210 nan 0.000 0.420 142 K N 6.749 127.052 120.400 -0.163 0.000 2.477 142 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 142 K C -1.704 174.837 176.600 -0.098 0.000 0.952 142 K CA -0.826 55.412 56.287 -0.083 0.000 0.826 142 K CB 2.664 35.131 32.500 -0.055 0.000 1.331 142 K HN 0.393 nan 8.250 nan 0.000 0.437 143 L N 1.639 122.859 121.223 -0.006 0.000 2.307 143 L HA 0.613 4.953 4.340 -0.000 0.000 0.282 143 L C -0.182 176.650 176.870 -0.063 0.000 1.051 143 L CA -0.382 54.411 54.840 -0.079 0.000 0.804 143 L CB 1.600 43.655 42.059 -0.006 0.000 1.197 143 L HN 0.731 nan 8.230 nan 0.000 0.431 144 A N 1.146 123.837 122.820 -0.215 0.000 2.380 144 A HA 0.707 5.027 4.320 -0.000 0.000 0.315 144 A C -0.521 176.933 177.584 -0.217 0.000 1.101 144 A CA -0.407 51.477 52.037 -0.255 0.000 0.771 144 A CB 0.983 19.714 19.000 -0.449 0.000 1.287 144 A HN 0.768 nan 8.150 nan 0.000 0.436 145 D N -0.718 119.567 120.400 -0.192 0.000 2.809 145 D HA -0.128 4.512 4.640 -0.000 0.000 0.234 145 D C -0.473 175.568 176.300 -0.432 0.000 1.111 145 D CA 1.087 55.005 54.000 -0.136 0.000 0.726 145 D CB -1.720 39.014 40.800 -0.109 0.000 1.089 145 D HN 0.373 nan 8.370 nan 0.000 0.436 146 F N 0.518 120.356 119.950 -0.186 0.000 2.426 146 F HA 0.419 4.946 4.527 -0.000 0.000 0.309 146 F C 2.254 177.950 175.800 -0.174 0.000 1.246 146 F CA 0.777 58.624 58.000 -0.256 0.000 1.229 146 F CB 0.254 39.253 39.000 -0.002 0.000 1.255 146 F HN 0.092 nan 8.300 nan 0.000 0.558 147 G N 1.021 109.916 108.800 0.159 0.000 2.420 147 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.305 147 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.305 147 G C 0.893 175.761 174.900 -0.052 0.000 0.971 147 G CA 0.978 46.117 45.100 0.065 0.000 0.843 147 G HN 0.553 nan 8.290 nan 0.000 0.512 148 L N -1.157 119.993 121.223 -0.121 0.000 2.162 148 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 148 L C 3.153 179.871 176.870 -0.253 0.000 1.086 148 L CA 1.165 55.846 54.840 -0.266 0.000 0.778 148 L CB -0.536 41.236 42.059 -0.479 0.000 0.928 148 L HN 0.353 nan 8.230 nan 0.000 0.446 149 A N 0.235 123.048 122.820 -0.012 0.000 1.969 149 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 149 A C 2.406 180.111 177.584 0.202 0.000 1.169 149 A CA 1.467 53.655 52.037 0.252 0.000 0.635 149 A CB -0.500 18.695 19.000 0.325 0.000 0.810 149 A HN 0.336 nan 8.150 nan 0.000 0.445 150 R N -0.411 120.166 120.500 0.128 0.000 2.090 150 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 150 R C 2.099 178.366 176.300 -0.054 0.000 1.110 150 R CA 1.308 57.454 56.100 0.078 0.000 0.973 150 R CB -0.297 30.040 30.300 0.061 0.000 0.869 150 R HN 0.407 nan 8.270 nan 0.000 0.440 151 A N -0.416 122.275 122.820 -0.214 0.000 2.021 151 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 151 A C 0.970 178.207 177.584 -0.579 0.000 1.163 151 A CA 0.676 52.427 52.037 -0.476 0.000 0.676 151 A CB -0.023 18.522 19.000 -0.760 0.000 0.818 151 A HN 0.299 nan 8.150 nan 0.000 0.453 152 F N -1.367 118.567 119.950 -0.026 0.000 2.171 152 F HA 0.565 5.092 4.527 -0.000 0.000 0.220 152 F C 1.148 177.026 175.800 0.130 0.000 1.118 152 F CA 0.174 58.196 58.000 0.038 0.000 1.229 152 F CB -0.402 38.611 39.000 0.022 0.000 1.616 152 F HN 0.332 nan 8.300 nan 0.000 0.477 153 G N -0.348 108.756 108.800 0.507 0.000 2.329 153 G HA2 0.272 4.232 3.960 -0.000 0.000 0.308 153 G HA3 0.272 4.232 3.960 -0.000 0.000 0.308 153 G C -1.965 173.155 174.900 0.366 0.000 1.587 153 G CA -0.698 44.628 45.100 0.377 0.000 0.978 153 G HN 0.374 nan 8.290 nan 0.000 0.685 154 V N 3.851 123.895 119.914 0.216 0.000 2.425 154 V HA 0.451 4.571 4.120 -0.000 0.000 0.276 154 V C -0.433 175.663 176.094 0.004 0.000 1.017 154 V CA -0.424 61.899 62.300 0.039 0.000 1.062 154 V CB 0.248 32.084 31.823 0.023 0.000 0.997 154 V HN 0.783 nan 8.190 nan 0.000 0.476 155 P HA 0.149 nan 4.420 nan 0.000 0.297 155 P C 0.970 178.242 177.300 -0.048 0.000 1.303 155 P CA -0.169 62.907 63.100 -0.039 0.000 0.753 155 P CB 1.126 32.789 31.700 -0.061 0.000 1.281 156 V N -0.645 119.249 119.914 -0.033 0.000 2.343 156 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 156 V C 1.606 177.671 176.094 -0.048 0.000 1.051 156 V CA 1.970 64.251 62.300 -0.031 0.000 1.036 156 V CB -0.436 31.374 31.823 -0.021 0.000 0.654 156 V HN 0.513 nan 8.190 nan 0.000 0.451 157 R N -0.664 119.799 120.500 -0.061 0.000 3.188 157 R HA 0.340 4.680 4.340 -0.000 0.000 0.095 157 R C 0.361 176.603 176.300 -0.095 0.000 0.771 157 R CA 0.886 56.941 56.100 -0.075 0.000 0.588 157 R CB -0.022 30.243 30.300 -0.059 0.000 0.559 157 R HN 0.464 nan 8.270 nan 0.000 0.342 158 T N -1.452 113.051 114.554 -0.085 0.000 2.778 158 T HA 0.312 4.662 4.350 -0.000 0.000 0.293 158 T C 1.107 175.789 174.700 -0.029 0.000 1.144 158 T CA -0.292 61.785 62.100 -0.038 0.000 1.010 158 T CB 0.752 69.595 68.868 -0.042 0.000 1.325 158 T HN 0.371 nan 8.240 nan 0.000 0.515 159 Y N 0.416 120.665 120.300 -0.085 0.000 2.228 159 Y HA 0.085 4.635 4.550 -0.000 0.000 0.285 159 Y C 1.068 176.949 175.900 -0.033 0.000 1.178 159 Y CA 1.144 59.209 58.100 -0.057 0.000 1.202 159 Y CB -1.664 36.763 38.460 -0.056 0.000 0.974 159 Y HN 0.853 nan 8.280 nan 0.000 0.527 160 T N -1.174 112.910 114.554 -0.784 0.000 3.198 160 T HA 0.212 4.562 4.350 -0.000 0.000 0.352 160 T C -0.799 173.445 174.700 -0.760 0.000 1.197 160 T CA -0.334 61.406 62.100 -0.601 0.000 1.427 160 T CB -0.788 67.640 68.868 -0.734 0.000 0.983 160 T HN 0.701 nan 8.240 nan 0.000 0.560 161 H N -0.175 118.749 119.070 -0.242 0.000 2.104 161 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 161 H C -0.839 174.380 175.328 -0.181 0.000 0.809 161 H CA 0.818 56.762 56.048 -0.172 0.000 0.987 161 H CB -1.272 28.416 29.762 -0.123 0.000 1.542 161 H HN 0.663 nan 8.280 nan 0.000 0.279 162 E N 1.313 121.407 120.200 -0.178 0.000 2.359 162 E HA 0.572 4.922 4.350 -0.000 0.000 0.266 162 E C -0.587 175.950 176.600 -0.105 0.000 0.920 162 E CA -1.088 55.209 56.400 -0.171 0.000 0.788 162 E CB 2.163 31.746 29.700 -0.196 0.000 1.279 162 E HN 0.341 nan 8.360 nan 0.000 0.438 163 V N 2.490 122.344 119.914 -0.101 0.000 2.299 163 V HA 0.149 4.269 4.120 -0.000 0.000 0.255 163 V C 0.193 176.215 176.094 -0.119 0.000 1.100 163 V CA -0.576 61.668 62.300 -0.093 0.000 0.938 163 V CB 0.656 32.427 31.823 -0.087 0.000 1.139 163 V HN 0.505 nan 8.190 nan 0.000 0.490 164 V N 5.567 125.417 119.914 -0.106 0.000 2.720 164 V HA 0.050 4.170 4.120 -0.000 0.000 0.307 164 V C 0.842 176.849 176.094 -0.144 0.000 1.071 164 V CA 0.652 62.885 62.300 -0.113 0.000 1.199 164 V CB 1.286 33.053 31.823 -0.092 0.000 0.900 164 V HN 0.936 nan 8.190 nan 0.000 0.494 165 T N 8.963 123.420 114.554 -0.163 0.000 2.761 165 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 165 T C 0.914 175.558 174.700 -0.094 0.000 0.934 165 T CA -0.171 61.779 62.100 -0.251 0.000 1.091 165 T CB 0.837 69.573 68.868 -0.221 0.000 0.896 165 T HN 0.616 nan 8.240 nan 0.000 0.515 166 L N 1.344 122.523 121.223 -0.074 0.000 2.638 166 L HA 0.184 4.524 4.340 -0.000 0.000 0.232 166 L C 1.636 178.622 176.870 0.194 0.000 1.099 166 L CA -0.175 54.712 54.840 0.078 0.000 0.883 166 L CB -0.017 42.093 42.059 0.085 0.000 1.136 166 L HN 0.660 nan 8.230 nan 0.000 0.492 167 W N 0.102 121.308 121.300 -0.157 0.000 2.359 167 W HA -0.180 4.480 4.660 0.000 0.000 0.275 167 W C 1.465 177.702 176.519 -0.471 0.000 1.217 167 W CA 0.565 57.675 57.345 -0.392 0.000 1.196 167 W CB -1.047 27.971 29.460 -0.735 0.000 1.129 167 W HN 0.237 nan 8.180 nan 0.000 0.566 168 Y N -0.614 119.916 120.300 0.384 0.000 2.584 168 Y HA 0.284 4.834 4.550 0.000 0.000 0.254 168 Y C 0.962 177.094 175.900 0.386 0.000 1.177 168 Y CA -0.808 57.508 58.100 0.360 0.000 1.216 168 Y CB -0.415 38.175 38.460 0.218 0.000 1.172 168 Y HN -0.358 nan 8.280 nan 0.000 0.529 169 R N 1.519 122.224 120.500 0.341 0.000 2.347 169 R HA 0.493 4.833 4.340 -0.000 0.000 0.304 169 R C 0.361 176.623 176.300 -0.062 0.000 1.072 169 R CA -0.241 55.955 56.100 0.160 0.000 0.980 169 R CB 0.798 31.137 30.300 0.066 0.000 0.986 169 R HN 0.188 nan 8.270 nan 0.000 0.448 170 A N 5.744 128.404 122.820 -0.267 0.000 2.483 170 A HA 0.123 4.443 4.320 -0.000 0.000 0.238 170 A C -1.107 176.097 177.584 -0.634 0.000 1.070 170 A CA -1.088 50.409 52.037 -0.900 0.000 0.770 170 A CB 0.033 18.825 19.000 -0.347 0.000 1.008 170 A HN 0.547 nan 8.150 nan 0.000 0.497 171 P HA -0.219 nan 4.420 nan 0.000 0.218 171 P C 1.002 178.395 177.300 0.154 0.000 1.149 171 P CA 1.605 64.592 63.100 -0.189 0.000 0.817 171 P CB 0.039 31.758 31.700 0.032 0.000 0.785 172 E N 0.525 120.849 120.200 0.205 0.000 2.204 172 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 172 E C 2.144 178.860 176.600 0.194 0.000 0.990 172 E CA 0.915 57.540 56.400 0.376 0.000 0.821 172 E CB -1.117 28.819 29.700 0.395 0.000 0.750 172 E HN 0.318 nan 8.360 nan 0.000 0.477 173 I N 1.042 121.661 120.570 0.083 0.000 2.233 173 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 173 I C 2.647 178.790 176.117 0.044 0.000 1.093 173 I CA 0.765 62.097 61.300 0.055 0.000 1.380 173 I CB -0.237 37.754 38.000 -0.016 0.000 1.067 173 I HN 0.017 nan 8.210 nan 0.000 0.413 174 L N 0.318 121.550 121.223 0.015 0.000 2.131 174 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 174 L C 2.112 179.015 176.870 0.056 0.000 1.092 174 L CA 1.142 55.983 54.840 0.002 0.000 0.759 174 L CB -0.414 41.611 42.059 -0.056 0.000 0.903 174 L HN 0.292 nan 8.230 nan 0.000 0.435 175 L N -0.161 121.135 121.223 0.120 0.000 2.627 175 L HA 0.145 4.485 4.340 -0.000 0.000 0.233 175 L C 1.260 178.201 176.870 0.118 0.000 1.144 175 L CA 0.386 55.323 54.840 0.162 0.000 0.892 175 L CB -0.439 41.735 42.059 0.191 0.000 1.039 175 L HN 0.465 nan 8.230 nan 0.000 0.442 176 G N 0.397 109.252 108.800 0.090 0.000 2.149 176 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.235 176 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.235 176 G C 0.381 175.319 174.900 0.063 0.000 1.018 176 G CA -0.003 45.137 45.100 0.066 0.000 0.728 176 G HN 0.493 nan 8.290 nan 0.000 0.508 177 C N -0.446 118.913 119.300 0.098 0.000 2.648 177 C HA 0.635 5.095 4.460 -0.000 0.000 0.419 177 C C 1.803 176.823 174.990 0.049 0.000 1.352 177 C CA -0.069 59.011 59.018 0.102 0.000 1.816 177 C CB 0.583 28.436 27.740 0.188 0.000 2.598 177 C HN 0.515 nan 8.230 nan 0.000 0.598 178 K N 1.691 122.037 120.400 -0.090 0.000 2.167 178 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 178 K C -0.391 175.942 176.600 -0.446 0.000 1.052 178 K CA 1.258 57.349 56.287 -0.326 0.000 0.956 178 K CB -0.027 32.114 32.500 -0.598 0.000 0.735 178 K HN 0.788 nan 8.250 nan 0.000 0.451 179 Y N 0.735 121.065 120.300 0.050 0.000 2.334 179 Y HA 0.235 4.785 4.550 -0.000 0.000 0.336 179 Y C -0.312 175.606 175.900 0.031 0.000 0.960 179 Y CA -1.800 56.273 58.100 -0.044 0.000 1.164 179 Y CB 0.597 39.034 38.460 -0.039 0.000 1.155 179 Y HN -0.024 nan 8.280 nan 0.000 0.478 180 Y N -0.167 120.247 120.300 0.191 0.000 2.568 180 Y HA 0.891 5.441 4.550 -0.000 0.000 0.327 180 Y C 0.041 176.015 175.900 0.123 0.000 1.163 180 Y CA -1.537 56.651 58.100 0.147 0.000 1.219 180 Y CB 1.057 39.589 38.460 0.120 0.000 1.308 180 Y HN 0.469 nan 8.280 nan 0.000 0.503 181 S N -1.466 114.422 115.700 0.314 0.000 2.810 181 S HA 0.313 4.783 4.470 -0.000 0.000 0.315 181 S C 0.738 175.428 174.600 0.151 0.000 1.138 181 S CA -0.192 58.104 58.200 0.160 0.000 0.889 181 S CB 0.814 64.072 63.200 0.097 0.000 1.236 181 S HN 0.987 nan 8.310 nan 0.000 0.548 182 T N -1.664 112.863 114.554 -0.044 0.000 2.897 182 T HA -0.044 4.306 4.350 -0.000 0.000 0.271 182 T C 1.919 176.582 174.700 -0.061 0.000 1.084 182 T CA 1.187 63.094 62.100 -0.321 0.000 1.123 182 T CB -1.050 67.320 68.868 -0.830 0.000 0.865 182 T HN 0.983 nan 8.240 nan 0.000 0.496 183 A N 1.929 124.785 122.820 0.060 0.000 2.024 183 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 183 A C 2.699 180.410 177.584 0.212 0.000 1.164 183 A CA 1.751 53.875 52.037 0.144 0.000 0.643 183 A CB -1.150 17.927 19.000 0.128 0.000 0.806 183 A HN 0.855 nan 8.150 nan 0.000 0.451 184 V N -2.075 117.959 119.914 0.200 0.000 2.490 184 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 184 V C 1.608 177.866 176.094 0.274 0.000 1.061 184 V CA 2.431 64.854 62.300 0.206 0.000 1.064 184 V CB -0.757 31.126 31.823 0.100 0.000 0.670 184 V HN 0.408 nan 8.190 nan 0.000 0.461 185 D N 0.423 120.997 120.400 0.290 0.000 2.194 185 D HA 0.016 4.656 4.640 -0.000 0.000 0.204 185 D C 2.183 178.658 176.300 0.292 0.000 0.964 185 D CA 1.106 55.296 54.000 0.316 0.000 0.846 185 D CB -0.006 41.074 40.800 0.467 0.000 0.962 185 D HN 0.420 nan 8.370 nan 0.000 0.490 186 I N 0.432 121.187 120.570 0.308 0.000 2.252 186 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 186 I C 2.347 178.611 176.117 0.244 0.000 1.102 186 I CA 0.659 62.108 61.300 0.248 0.000 1.385 186 I CB -0.960 37.178 38.000 0.231 0.000 1.064 186 I HN 0.257 nan 8.210 nan 0.000 0.414 187 W N 2.226 123.606 121.300 0.133 0.000 2.333 187 W HA -0.238 4.422 4.660 -0.000 0.000 0.316 187 W C 2.573 179.195 176.519 0.173 0.000 1.215 187 W CA 1.963 59.389 57.345 0.136 0.000 1.278 187 W CB -0.446 29.088 29.460 0.123 0.000 1.154 187 W HN 0.088 nan 8.180 nan 0.000 0.486 188 S N 1.311 117.280 115.700 0.448 0.000 2.370 188 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 188 S C 1.711 176.424 174.600 0.189 0.000 1.033 188 S CA 1.690 60.106 58.200 0.359 0.000 1.011 188 S CB -0.938 62.421 63.200 0.265 0.000 0.852 188 S HN 0.253 nan 8.310 nan 0.000 0.457 189 L N 2.049 123.349 121.223 0.129 0.000 2.083 189 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 189 L C 2.258 179.197 176.870 0.114 0.000 1.083 189 L CA 1.868 56.761 54.840 0.088 0.000 0.752 189 L CB -1.383 40.722 42.059 0.078 0.000 0.899 189 L HN 0.306 nan 8.230 nan 0.000 0.433 190 G N -1.346 107.492 108.800 0.063 0.000 2.418 190 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 190 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 190 G C 1.622 176.503 174.900 -0.032 0.000 1.158 190 G CA 1.011 46.128 45.100 0.028 0.000 0.771 190 G HN 0.522 nan 8.290 nan 0.000 0.545 191 C N 0.343 119.595 119.300 -0.080 0.000 2.425 191 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 191 C C 2.843 177.910 174.990 0.129 0.000 1.280 191 C CA 0.463 59.464 59.018 -0.027 0.000 1.744 191 C CB -0.953 26.875 27.740 0.147 0.000 1.989 191 C HN 0.473 nan 8.230 nan 0.000 0.491 192 I N 0.037 120.731 120.570 0.207 0.000 2.252 192 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 192 I C 2.430 178.665 176.117 0.197 0.000 1.102 192 I CA 1.361 62.766 61.300 0.175 0.000 1.385 192 I CB -0.555 37.471 38.000 0.044 0.000 1.064 192 I HN 0.255 nan 8.210 nan 0.000 0.414 193 F N 2.375 122.332 119.950 0.013 0.000 2.095 193 F HA -0.229 4.298 4.527 0.000 0.000 0.298 193 F C 2.455 178.232 175.800 -0.038 0.000 1.104 193 F CA 1.351 59.358 58.000 0.011 0.000 1.232 193 F CB -0.860 38.134 39.000 -0.010 0.000 0.987 193 F HN 0.019 nan 8.300 nan 0.000 0.475 194 A N -0.084 122.603 122.820 -0.221 0.000 1.908 194 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 194 A C 2.308 179.748 177.584 -0.240 0.000 1.181 194 A CA 1.804 53.596 52.037 -0.408 0.000 0.627 194 A CB -1.059 17.680 19.000 -0.434 0.000 0.818 194 A HN 0.589 nan 8.150 nan 0.000 0.445 195 E N -0.728 119.412 120.200 -0.101 0.000 2.106 195 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 195 E C 2.058 178.658 176.600 0.000 0.000 0.984 195 E CA 1.132 57.508 56.400 -0.039 0.000 0.806 195 E CB -0.181 29.568 29.700 0.080 0.000 0.750 195 E HN 0.658 nan 8.360 nan 0.000 0.458 196 M N -0.011 119.628 119.600 0.065 0.000 2.159 196 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 196 M C 2.262 178.591 176.300 0.047 0.000 1.063 196 M CA 0.994 56.357 55.300 0.106 0.000 1.110 196 M CB 0.015 32.750 32.600 0.225 0.000 1.374 196 M HN 0.095 nan 8.290 nan 0.000 0.411 197 V N 0.068 119.973 119.914 -0.014 0.000 2.323 197 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 197 V C 2.552 178.587 176.094 -0.099 0.000 1.041 197 V CA 2.327 64.584 62.300 -0.070 0.000 1.025 197 V CB -1.039 30.659 31.823 -0.208 0.000 0.656 197 V HN 0.620 nan 8.190 nan 0.000 0.451 198 T N -3.095 111.376 114.554 -0.139 0.000 3.067 198 T HA 0.032 4.382 4.350 -0.000 0.000 0.257 198 T C 1.114 175.752 174.700 -0.104 0.000 1.105 198 T CA 0.364 62.380 62.100 -0.139 0.000 1.104 198 T CB -0.066 68.686 68.868 -0.194 0.000 0.925 198 T HN 0.396 nan 8.240 nan 0.000 0.498 199 R N -0.164 120.288 120.500 -0.079 0.000 3.654 199 R HA -0.089 4.251 4.340 -0.000 0.000 0.302 199 R C -0.020 176.243 176.300 -0.061 0.000 1.166 199 R CA 0.821 56.888 56.100 -0.054 0.000 0.810 199 R CB -2.009 28.259 30.300 -0.054 0.000 1.323 199 R HN 0.635 nan 8.270 nan 0.000 0.478 200 R N -0.251 120.196 120.500 -0.089 0.000 2.604 200 R HA 0.642 4.982 4.340 -0.000 0.000 0.270 200 R C -1.060 175.141 176.300 -0.164 0.000 1.052 200 R CA -0.050 55.979 56.100 -0.118 0.000 0.902 200 R CB 1.430 31.639 30.300 -0.151 0.000 1.233 200 R HN 0.152 nan 8.270 nan 0.000 0.455 201 A N 3.986 126.685 122.820 -0.202 0.000 2.531 201 A HA 0.091 4.411 4.320 -0.000 0.000 0.236 201 A C 1.022 178.351 177.584 -0.426 0.000 1.062 201 A CA -0.202 51.660 52.037 -0.292 0.000 0.760 201 A CB 0.245 18.879 19.000 -0.611 0.000 0.995 201 A HN 0.895 nan 8.150 nan 0.000 0.501 202 L N 0.860 121.798 121.223 -0.474 0.000 2.005 202 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 202 L C -0.075 176.281 176.870 -0.856 0.000 1.072 202 L CA 1.361 55.745 54.840 -0.760 0.000 0.744 202 L CB -0.107 41.352 42.059 -0.999 0.000 0.895 202 L HN 0.731 nan 8.230 nan 0.000 0.433 203 F N 0.439 120.184 119.950 -0.342 0.000 2.550 203 F HA 0.322 4.849 4.527 -0.000 0.000 0.348 203 F C -2.092 173.350 175.800 -0.597 0.000 1.219 203 F CA -2.947 54.853 58.000 -0.333 0.000 1.203 203 F CB 0.355 39.274 39.000 -0.134 0.000 1.436 203 F HN -0.048 nan 8.300 nan 0.000 0.541 204 P HA 0.161 nan 4.420 nan 0.000 0.225 204 P C 0.530 177.466 177.300 -0.607 0.000 1.813 204 P CA 0.197 62.382 63.100 -1.524 0.000 1.013 204 P CB 0.454 31.284 31.700 -1.449 0.000 1.961 205 G N 2.154 110.822 108.800 -0.219 0.000 2.483 205 G HA2 0.128 4.088 3.960 -0.000 0.000 0.248 205 G HA3 0.128 4.088 3.960 -0.000 0.000 0.248 205 G C 0.460 175.481 174.900 0.202 0.000 1.248 205 G CA -0.426 44.686 45.100 0.019 0.000 0.838 205 G HN 0.282 nan 8.290 nan 0.000 0.566 206 D N -1.337 119.126 120.400 0.105 0.000 2.379 206 D HA 0.137 4.777 4.640 -0.000 0.000 0.208 206 D C 1.114 177.446 176.300 0.053 0.000 1.065 206 D CA 0.441 54.512 54.000 0.118 0.000 0.848 206 D CB 0.459 41.305 40.800 0.077 0.000 0.949 206 D HN 0.466 nan 8.370 nan 0.000 0.509 207 S N -1.628 114.079 115.700 0.012 0.000 2.638 207 S HA 0.338 4.808 4.470 -0.000 0.000 0.274 207 S C 0.522 175.083 174.600 -0.066 0.000 1.157 207 S CA -0.894 57.287 58.200 -0.031 0.000 0.826 207 S CB 1.931 65.098 63.200 -0.055 0.000 1.139 207 S HN -0.092 nan 8.310 nan 0.000 0.474 208 E N -0.419 119.730 120.200 -0.085 0.000 2.106 208 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 208 E C 1.568 178.035 176.600 -0.222 0.000 0.984 208 E CA 1.185 57.516 56.400 -0.115 0.000 0.806 208 E CB -0.138 29.508 29.700 -0.089 0.000 0.750 208 E HN 0.607 nan 8.360 nan 0.000 0.458 209 I N 1.115 121.512 120.570 -0.287 0.000 2.353 209 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 209 I C 1.746 177.495 176.117 -0.614 0.000 1.119 209 I CA 1.380 62.345 61.300 -0.558 0.000 1.417 209 I CB -0.099 37.568 38.000 -0.555 0.000 1.078 209 I HN 0.077 nan 8.210 nan 0.000 0.421 210 D N -0.628 119.582 120.400 -0.317 0.000 2.144 210 D HA -0.259 4.381 4.640 -0.000 0.000 0.200 210 D C 2.130 178.324 176.300 -0.178 0.000 0.978 210 D CA 1.088 54.976 54.000 -0.187 0.000 0.833 210 D CB -0.007 40.742 40.800 -0.085 0.000 0.961 210 D HN 0.313 nan 8.370 nan 0.000 0.470 211 Q N -0.180 119.518 119.800 -0.170 0.000 2.020 211 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 211 Q C 2.042 177.888 176.000 -0.256 0.000 0.982 211 Q CA 1.195 56.916 55.803 -0.135 0.000 0.838 211 Q CB -0.695 28.005 28.738 -0.063 0.000 0.899 211 Q HN 0.387 nan 8.270 nan 0.000 0.423 212 L N -0.491 120.506 121.223 -0.377 0.000 2.012 212 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 212 L C 1.954 178.403 176.870 -0.701 0.000 1.073 212 L CA 1.736 56.215 54.840 -0.601 0.000 0.748 212 L CB -0.694 40.922 42.059 -0.738 0.000 0.891 212 L HN 0.266 nan 8.230 nan 0.000 0.431 213 F N -0.063 119.487 119.950 -0.666 0.000 2.293 213 F HA -0.076 4.451 4.527 0.000 0.000 0.300 213 F C 2.636 178.117 175.800 -0.530 0.000 1.086 213 F CA 0.876 58.547 58.000 -0.549 0.000 1.375 213 F CB -0.994 37.856 39.000 -0.249 0.000 1.045 213 F HN 0.139 nan 8.300 nan 0.000 0.516 214 R N 0.104 120.478 120.500 -0.210 0.000 2.075 214 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 214 R C 2.276 178.435 176.300 -0.236 0.000 1.126 214 R CA 1.307 57.295 56.100 -0.186 0.000 0.963 214 R CB -0.437 29.819 30.300 -0.074 0.000 0.858 214 R HN 0.246 nan 8.270 nan 0.000 0.435 215 I N 0.069 120.367 120.570 -0.453 0.000 2.179 215 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 215 I C 1.841 178.003 176.117 0.075 0.000 1.088 215 I CA 1.182 62.112 61.300 -0.616 0.000 1.357 215 I CB -0.303 37.448 38.000 -0.416 0.000 1.051 215 I HN 0.051 nan 8.210 nan 0.000 0.409 216 F N 1.299 121.244 119.950 -0.009 0.000 2.126 216 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 216 F C 2.686 178.479 175.800 -0.011 0.000 1.096 216 F CA 1.280 59.364 58.000 0.141 0.000 1.255 216 F CB -1.250 37.897 39.000 0.245 0.000 0.997 216 F HN 0.025 nan 8.300 nan 0.000 0.479 217 R N -0.791 119.560 120.500 -0.247 0.000 2.152 217 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 217 R C 2.017 178.257 176.300 -0.100 0.000 1.117 217 R CA 1.732 57.520 56.100 -0.521 0.000 0.981 217 R CB -0.531 29.269 30.300 -0.833 0.000 0.870 217 R HN 0.242 nan 8.270 nan 0.000 0.451 218 T N 0.551 115.133 114.554 0.046 0.000 2.953 218 T HA 0.105 4.455 4.350 -0.000 0.000 0.247 218 T C 1.592 176.416 174.700 0.206 0.000 1.029 218 T CA 0.604 62.789 62.100 0.142 0.000 1.144 218 T CB 0.176 69.232 68.868 0.313 0.000 0.870 218 T HN 0.091 nan 8.240 nan 0.000 0.446 219 L N 0.642 122.028 121.223 0.272 0.000 2.592 219 L HA 0.374 4.714 4.340 -0.000 0.000 0.227 219 L C 1.100 178.204 176.870 0.390 0.000 1.127 219 L CA -0.251 54.770 54.840 0.302 0.000 0.884 219 L CB -0.465 41.700 42.059 0.177 0.000 1.065 219 L HN 0.425 nan 8.230 nan 0.000 0.457 220 G N 0.202 109.222 108.800 0.367 0.000 2.719 220 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 220 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 220 G C -0.271 174.782 174.900 0.255 0.000 1.201 220 G CA -0.883 44.410 45.100 0.321 0.000 0.768 220 G HN -0.063 nan 8.290 nan 0.000 0.629 221 T N 5.045 119.652 114.554 0.089 0.000 2.853 221 T HA 0.460 4.810 4.350 -0.000 0.000 0.298 221 T C -1.135 173.329 174.700 -0.394 0.000 0.978 221 T CA 0.283 62.154 62.100 -0.380 0.000 1.152 221 T CB 1.063 69.818 68.868 -0.189 0.000 0.914 221 T HN 0.656 nan 8.240 nan 0.000 0.539 222 P HA 0.265 nan 4.420 nan 0.000 0.272 222 P C -0.964 176.197 177.300 -0.233 0.000 1.223 222 P CA -0.341 62.452 63.100 -0.512 0.000 0.784 222 P CB 0.806 32.041 31.700 -0.775 0.000 0.923 223 D N -0.371 119.962 120.400 -0.112 0.000 2.732 223 D HA 0.168 4.808 4.640 -0.000 0.000 0.292 223 D C 0.773 177.028 176.300 -0.075 0.000 1.135 223 D CA -0.609 53.333 54.000 -0.098 0.000 1.071 223 D CB 0.117 40.889 40.800 -0.048 0.000 1.457 223 D HN 0.117 nan 8.370 nan 0.000 0.547 224 E N -0.438 119.704 120.200 -0.096 0.000 2.265 224 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 224 E C 1.948 178.548 176.600 0.001 0.000 0.996 224 E CA 0.524 56.882 56.400 -0.070 0.000 0.832 224 E CB -0.083 29.565 29.700 -0.086 0.000 0.756 224 E HN 0.354 nan 8.360 nan 0.000 0.491 225 V N 1.116 121.036 119.914 0.011 0.000 2.270 225 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 225 V C 2.618 178.750 176.094 0.062 0.000 1.043 225 V CA 1.856 64.174 62.300 0.030 0.000 1.014 225 V CB -0.735 31.104 31.823 0.026 0.000 0.645 225 V HN 0.241 nan 8.190 nan 0.000 0.447 226 V N -4.496 115.474 119.914 0.093 0.000 2.951 226 V HA 0.029 4.149 4.120 -0.000 0.000 0.255 226 V C 0.805 177.031 176.094 0.220 0.000 1.088 226 V CA 0.616 62.997 62.300 0.135 0.000 1.109 226 V CB -0.094 31.838 31.823 0.183 0.000 0.724 226 V HN 0.604 nan 8.190 nan 0.000 0.471 227 W N 2.308 123.596 121.300 -0.019 0.000 2.330 227 W HA 0.608 5.268 4.660 -0.000 0.000 0.286 227 W C -3.363 173.128 176.519 -0.046 0.000 1.019 227 W CA -3.414 53.923 57.345 -0.013 0.000 1.485 227 W CB 0.829 30.272 29.460 -0.028 0.000 1.457 227 W HN 0.104 nan 8.180 nan 0.000 0.359 228 P HA 0.219 nan 4.420 nan 0.000 0.263 228 P C 0.863 178.176 177.300 0.022 0.000 1.195 228 P CA 2.403 65.557 63.100 0.090 0.000 0.762 228 P CB 0.755 32.509 31.700 0.090 0.000 0.799 229 G N 1.957 110.679 108.800 -0.129 0.000 2.195 229 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 229 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 229 G C 0.998 175.632 174.900 -0.443 0.000 0.984 229 G CA 0.136 45.114 45.100 -0.204 0.000 0.633 229 G HN 0.505 nan 8.290 nan 0.000 0.525 230 V N 1.856 121.340 119.914 -0.716 0.000 2.407 230 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 230 V C 3.009 178.550 176.094 -0.921 0.000 1.055 230 V CA 3.808 65.465 62.300 -1.072 0.000 1.049 230 V CB -0.503 30.598 31.823 -1.204 0.000 0.662 230 V HN 1.107 nan 8.190 nan 0.000 0.455 231 T N -2.020 111.987 114.554 -0.912 0.000 3.113 231 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 231 T C 1.510 175.884 174.700 -0.543 0.000 1.143 231 T CA 1.253 62.629 62.100 -1.206 0.000 1.090 231 T CB -0.399 68.031 68.868 -0.729 0.000 0.922 231 T HN 0.709 nan 8.240 nan 0.000 0.521 232 S N -0.148 115.338 115.700 -0.357 0.000 2.539 232 S HA 0.399 4.869 4.470 -0.000 0.000 0.221 232 S C 0.603 175.137 174.600 -0.109 0.000 0.987 232 S CA -0.808 57.293 58.200 -0.165 0.000 0.929 232 S CB -0.569 62.555 63.200 -0.127 0.000 0.832 232 S HN 0.446 nan 8.310 nan 0.000 0.492 233 M N 1.987 121.499 119.600 -0.147 0.000 2.248 233 M HA 0.211 4.691 4.480 -0.000 0.000 0.337 233 M C -1.544 174.774 176.300 0.030 0.000 1.121 233 M CA -1.624 53.639 55.300 -0.061 0.000 1.155 233 M CB 0.081 32.615 32.600 -0.110 0.000 1.514 233 M HN -0.026 nan 8.290 nan 0.000 0.452 234 P HA -0.204 nan 4.420 nan 0.000 0.217 234 P C 0.176 177.508 177.300 0.052 0.000 1.162 234 P CA 1.495 64.616 63.100 0.036 0.000 0.901 234 P CB 0.133 31.850 31.700 0.028 0.000 0.793 235 D N -3.390 117.064 120.400 0.089 0.000 2.340 235 D HA 0.023 4.663 4.640 -0.000 0.000 0.217 235 D C 0.239 176.626 176.300 0.145 0.000 1.081 235 D CA -0.180 53.882 54.000 0.104 0.000 0.842 235 D CB -0.575 40.296 40.800 0.119 0.000 0.934 235 D HN 0.228 nan 8.370 nan 0.000 0.511 236 Y N 2.326 122.633 120.300 0.012 0.000 2.425 236 Y HA 0.126 4.676 4.550 -0.000 0.000 0.331 236 Y C -0.025 175.605 175.900 -0.449 0.000 1.157 236 Y CA -0.020 58.022 58.100 -0.098 0.000 1.372 236 Y CB 0.481 38.889 38.460 -0.086 0.000 1.253 236 Y HN -0.364 nan 8.280 nan 0.000 0.536 237 K N 7.555 126.757 120.400 -1.997 0.000 2.426 237 K HA 0.279 4.599 4.320 -0.000 0.000 0.254 237 K C -2.405 173.318 176.600 -1.462 0.000 0.936 237 K CA -2.089 53.380 56.287 -1.364 0.000 0.801 237 K CB 1.606 33.499 32.500 -1.012 0.000 1.139 237 K HN 0.374 nan 8.250 nan 0.000 0.424 238 P HA -0.126 nan 4.420 nan 0.000 0.225 238 P C 0.837 177.974 177.300 -0.272 0.000 1.148 238 P CA 1.023 63.934 63.100 -0.315 0.000 0.779 238 P CB 0.284 31.927 31.700 -0.094 0.000 0.780 239 S N -2.462 113.049 115.700 -0.316 0.000 2.607 239 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 239 S C 0.606 175.194 174.600 -0.020 0.000 0.969 239 S CA -0.151 57.962 58.200 -0.146 0.000 0.927 239 S CB -1.055 62.086 63.200 -0.099 0.000 0.772 239 S HN -0.125 nan 8.310 nan 0.000 0.533 240 F N 3.560 123.437 119.950 -0.122 0.000 2.607 240 F HA 0.340 4.867 4.527 -0.000 0.000 0.374 240 F C -2.041 173.603 175.800 -0.261 0.000 1.104 240 F CA -2.643 55.322 58.000 -0.057 0.000 1.296 240 F CB -0.731 38.316 39.000 0.079 0.000 1.085 240 F HN 0.039 nan 8.300 nan 0.000 0.584 241 P HA 0.086 nan 4.420 nan 0.000 0.272 241 P C -0.989 175.913 177.300 -0.662 0.000 1.223 241 P CA -0.259 62.399 63.100 -0.736 0.000 0.784 241 P CB 0.554 31.372 31.700 -1.470 0.000 0.923 242 K N 2.249 122.337 120.400 -0.521 0.000 2.300 242 K HA 0.249 4.569 4.320 -0.000 0.000 0.264 242 K C -0.767 175.676 176.600 -0.262 0.000 1.083 242 K CA -0.004 56.116 56.287 -0.279 0.000 0.958 242 K CB 0.156 32.567 32.500 -0.149 0.000 1.318 242 K HN 0.423 nan 8.250 nan 0.000 0.448 243 W N 1.916 123.202 121.300 -0.024 0.000 2.365 243 W HA 0.479 5.139 4.660 -0.000 0.000 0.316 243 W C 0.427 176.964 176.519 0.029 0.000 1.164 243 W CA -1.281 56.070 57.345 0.009 0.000 1.204 243 W CB 1.173 30.656 29.460 0.037 0.000 1.213 243 W HN 0.430 nan 8.180 nan 0.000 0.539 244 A N 3.806 126.782 122.820 0.260 0.000 2.340 244 A HA 0.388 4.708 4.320 -0.000 0.000 0.268 244 A C 0.363 178.067 177.584 0.199 0.000 1.100 244 A CA -0.594 51.550 52.037 0.178 0.000 0.803 244 A CB 0.364 19.439 19.000 0.126 0.000 1.043 244 A HN 0.698 nan 8.150 nan 0.000 0.488 245 R N 1.204 121.812 120.500 0.180 0.000 2.570 245 R HA 0.069 4.409 4.340 -0.000 0.000 0.277 245 R C -0.347 176.044 176.300 0.153 0.000 1.039 245 R CA -0.003 56.210 56.100 0.189 0.000 1.065 245 R CB 0.310 30.724 30.300 0.191 0.000 0.964 245 R HN 0.748 nan 8.270 nan 0.000 0.428 246 Q N 1.934 121.821 119.800 0.145 0.000 2.260 246 Q HA 0.038 4.378 4.340 -0.000 0.000 0.242 246 Q C -0.563 175.507 176.000 0.115 0.000 0.932 246 Q CA -0.191 55.673 55.803 0.102 0.000 0.891 246 Q CB 0.875 29.647 28.738 0.058 0.000 1.222 246 Q HN 0.615 nan 8.270 nan 0.000 0.453 247 D N 0.947 121.397 120.400 0.083 0.000 2.493 247 D HA -0.106 4.534 4.640 -0.000 0.000 0.240 247 D C 0.349 176.716 176.300 0.111 0.000 1.142 247 D CA 0.207 54.264 54.000 0.094 0.000 0.872 247 D CB 0.393 41.225 40.800 0.053 0.000 1.173 247 D HN 0.432 nan 8.370 nan 0.000 0.467 248 F N 2.444 122.383 119.950 -0.018 0.000 2.502 248 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 248 F C 2.506 178.263 175.800 -0.072 0.000 1.111 248 F CA 1.133 59.104 58.000 -0.048 0.000 1.445 248 F CB 0.068 39.038 39.000 -0.051 0.000 1.081 248 F HN 0.402 nan 8.300 nan 0.000 0.558 249 S N -0.898 114.834 115.700 0.054 0.000 2.555 249 S HA -0.170 4.300 4.470 -0.000 0.000 0.230 249 S C 1.942 176.476 174.600 -0.110 0.000 0.978 249 S CA 0.797 58.982 58.200 -0.024 0.000 0.934 249 S CB -0.486 62.719 63.200 0.009 0.000 0.766 249 S HN 0.533 nan 8.310 nan 0.000 0.533 250 K N 1.035 121.354 120.400 -0.134 0.000 2.262 250 K HA 0.121 4.441 4.320 -0.000 0.000 0.200 250 K C 1.699 178.150 176.600 -0.248 0.000 1.049 250 K CA 0.661 56.857 56.287 -0.151 0.000 0.979 250 K CB -0.096 32.342 32.500 -0.103 0.000 0.773 250 K HN 0.274 nan 8.250 nan 0.000 0.474 251 V N 1.282 120.960 119.914 -0.394 0.000 2.237 251 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 251 V C 1.512 177.306 176.094 -0.500 0.000 1.046 251 V CA 1.809 63.780 62.300 -0.548 0.000 1.007 251 V CB -0.033 31.185 31.823 -1.009 0.000 0.638 251 V HN 0.369 nan 8.190 nan 0.000 0.445 252 V N -1.739 117.874 119.914 -0.502 0.000 2.592 252 V HA 0.458 4.578 4.120 -0.000 0.000 0.278 252 V C -2.450 173.482 176.094 -0.270 0.000 1.087 252 V CA -1.834 60.226 62.300 -0.400 0.000 1.282 252 V CB 0.096 31.628 31.823 -0.485 0.000 1.543 252 V HN 0.330 nan 8.190 nan 0.000 0.606 253 P HA 0.377 nan 4.420 nan 0.000 0.275 253 P C -2.414 174.809 177.300 -0.129 0.000 1.228 253 P CA -1.184 61.830 63.100 -0.143 0.000 0.786 253 P CB 1.315 32.944 31.700 -0.118 0.000 0.927 254 P HA 0.212 nan 4.420 nan 0.000 0.253 254 P C -0.076 177.194 177.300 -0.050 0.000 1.863 254 P CA -0.608 62.452 63.100 -0.066 0.000 1.145 254 P CB 0.097 31.770 31.700 -0.045 0.000 1.666 255 L N 2.379 123.553 121.223 -0.082 0.000 2.514 255 L HA 0.045 4.385 4.340 -0.000 0.000 0.280 255 L C 0.457 177.317 176.870 -0.016 0.000 1.223 255 L CA 0.389 55.196 54.840 -0.056 0.000 0.864 255 L CB -0.111 41.847 42.059 -0.168 0.000 1.118 255 L HN 0.114 nan 8.230 nan 0.000 0.494 256 D N 1.728 122.159 120.400 0.050 0.000 2.363 256 D HA 0.020 4.660 4.640 -0.000 0.000 0.240 256 D C 0.780 177.108 176.300 0.047 0.000 1.236 256 D CA -0.225 53.813 54.000 0.063 0.000 0.927 256 D CB 0.421 41.287 40.800 0.111 0.000 1.150 256 D HN 0.613 nan 8.370 nan 0.000 0.458 257 E N -0.391 119.841 120.200 0.053 0.000 2.160 257 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 257 E C 1.081 177.718 176.600 0.061 0.000 0.991 257 E CA 1.372 57.800 56.400 0.048 0.000 0.810 257 E CB -0.228 29.499 29.700 0.046 0.000 0.742 257 E HN 0.474 nan 8.360 nan 0.000 0.466 258 D N -1.092 119.380 120.400 0.120 0.000 2.117 258 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 258 D C 1.829 178.102 176.300 -0.046 0.000 0.982 258 D CA 1.449 55.575 54.000 0.210 0.000 0.828 258 D CB -0.573 40.444 40.800 0.362 0.000 0.967 258 D HN 0.368 nan 8.370 nan 0.000 0.464 259 G N 0.735 109.385 108.800 -0.250 0.000 2.422 259 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 259 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 259 G C 1.751 176.423 174.900 -0.379 0.000 1.146 259 G CA 0.305 44.910 45.100 -0.826 0.000 0.769 259 G HN 0.226 nan 8.290 nan 0.000 0.547 260 R N 0.738 121.143 120.500 -0.157 0.000 2.075 260 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 260 R C 3.104 179.371 176.300 -0.054 0.000 1.126 260 R CA 1.570 57.679 56.100 0.016 0.000 0.963 260 R CB -0.363 30.011 30.300 0.124 0.000 0.858 260 R HN 0.521 nan 8.270 nan 0.000 0.435 261 S N 1.270 116.919 115.700 -0.085 0.000 2.368 261 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 261 S C 2.031 176.544 174.600 -0.146 0.000 1.029 261 S CA 0.932 59.079 58.200 -0.087 0.000 0.988 261 S CB -0.328 62.918 63.200 0.076 0.000 0.838 261 S HN 0.228 nan 8.310 nan 0.000 0.462 262 L N 1.190 122.202 121.223 -0.353 0.000 2.017 262 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 262 L C 2.289 179.018 176.870 -0.236 0.000 1.073 262 L CA 1.669 56.165 54.840 -0.572 0.000 0.745 262 L CB -1.102 40.339 42.059 -1.031 0.000 0.894 262 L HN 0.414 nan 8.230 nan 0.000 0.432 263 L N -0.280 120.870 121.223 -0.122 0.000 2.042 263 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 263 L C 2.773 179.590 176.870 -0.087 0.000 1.076 263 L CA 2.208 57.044 54.840 -0.007 0.000 0.749 263 L CB -1.020 41.017 42.059 -0.037 0.000 0.893 263 L HN 0.627 nan 8.230 nan 0.000 0.432 264 S N -1.438 114.111 115.700 -0.252 0.000 2.400 264 S HA -0.266 4.204 4.470 -0.000 0.000 0.232 264 S C 1.858 176.106 174.600 -0.587 0.000 1.025 264 S CA 1.380 59.245 58.200 -0.559 0.000 0.993 264 S CB -0.684 61.939 63.200 -0.961 0.000 0.808 264 S HN 0.713 nan 8.310 nan 0.000 0.478 265 Q N 0.102 119.633 119.800 -0.447 0.000 2.245 265 Q HA 0.189 4.529 4.340 -0.000 0.000 0.201 265 Q C 2.099 177.959 176.000 -0.234 0.000 0.955 265 Q CA 1.085 56.619 55.803 -0.448 0.000 0.870 265 Q CB -0.265 28.401 28.738 -0.119 0.000 0.945 265 Q HN 0.643 nan 8.270 nan 0.000 0.461 266 M N -0.125 119.386 119.600 -0.148 0.000 2.492 266 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 266 M C 1.036 177.294 176.300 -0.070 0.000 1.090 266 M CA 0.913 56.188 55.300 -0.042 0.000 1.110 266 M CB 0.412 33.006 32.600 -0.010 0.000 1.407 266 M HN 0.113 nan 8.290 nan 0.000 0.470 267 L N -1.265 119.845 121.223 -0.187 0.000 2.965 267 L HA 0.215 4.555 4.340 -0.000 0.000 0.254 267 L C -0.052 176.831 176.870 0.021 0.000 1.220 267 L CA -0.372 54.323 54.840 -0.241 0.000 1.023 267 L CB -0.541 41.283 42.059 -0.392 0.000 1.355 267 L HN 0.199 nan 8.230 nan 0.000 0.545 268 H N -1.375 117.728 119.070 0.056 0.000 2.928 268 H HA -0.044 4.512 4.556 -0.000 0.000 0.338 268 H C 0.520 175.869 175.328 0.036 0.000 1.047 268 H CA -0.127 55.936 56.048 0.025 0.000 1.435 268 H CB 1.057 30.827 29.762 0.013 0.000 1.428 268 H HN 0.022 nan 8.280 nan 0.000 0.590 269 Y N 0.668 121.037 120.300 0.116 0.000 2.114 269 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 269 Y C 1.423 176.721 175.900 -1.003 0.000 1.143 269 Y CA 1.390 59.310 58.100 -0.300 0.000 1.135 269 Y CB -0.103 38.290 38.460 -0.110 0.000 0.980 269 Y HN 0.647 nan 8.280 nan 0.000 0.499 270 D N 0.485 120.512 120.400 -0.622 0.000 2.382 270 D HA 0.012 4.652 4.640 -0.000 0.000 0.259 270 D C -1.950 174.150 176.300 -0.332 0.000 1.224 270 D CA -1.762 51.774 54.000 -0.774 0.000 0.894 270 D CB 1.241 41.874 40.800 -0.277 0.000 1.127 270 D HN 0.037 nan 8.370 nan 0.000 0.487 271 P HA -0.120 nan 4.420 nan 0.000 0.217 271 P C 0.533 177.847 177.300 0.023 0.000 1.148 271 P CA 1.048 64.127 63.100 -0.035 0.000 0.828 271 P CB 0.273 32.005 31.700 0.054 0.000 0.783 272 N N -0.986 117.725 118.700 0.018 0.000 2.331 272 N HA -0.078 4.662 4.740 -0.000 0.000 0.180 272 N C 1.364 176.893 175.510 0.033 0.000 1.019 272 N CA 0.968 54.041 53.050 0.039 0.000 0.881 272 N CB -0.313 38.202 38.487 0.048 0.000 0.972 272 N HN 0.219 nan 8.380 nan 0.000 0.435 273 K N -0.035 120.370 120.400 0.007 0.000 2.323 273 K HA 0.108 4.428 4.320 -0.000 0.000 0.197 273 K C 0.506 177.201 176.600 0.159 0.000 1.043 273 K CA -0.169 56.123 56.287 0.008 0.000 0.997 273 K CB 0.407 32.802 32.500 -0.176 0.000 0.807 273 K HN 0.056 nan 8.250 nan 0.000 0.497 274 R N 2.242 122.841 120.500 0.164 0.000 2.538 274 R HA 0.055 4.395 4.340 -0.000 0.000 0.282 274 R C -0.026 176.375 176.300 0.169 0.000 1.009 274 R CA -0.010 56.215 56.100 0.208 0.000 1.063 274 R CB 0.185 30.592 30.300 0.178 0.000 0.945 274 R HN 0.102 nan 8.270 nan 0.000 0.414 275 I N 3.294 123.959 120.570 0.159 0.000 2.813 275 I HA -0.084 4.086 4.170 -0.000 0.000 0.287 275 I C 0.369 176.572 176.117 0.143 0.000 1.196 275 I CA 0.511 61.897 61.300 0.143 0.000 1.421 275 I CB 0.765 38.843 38.000 0.129 0.000 1.365 275 I HN 0.821 nan 8.210 nan 0.000 0.591 276 S N 5.609 121.392 115.700 0.139 0.000 2.669 276 S HA 0.454 4.924 4.470 -0.000 0.000 0.270 276 S C 0.969 175.661 174.600 0.154 0.000 1.225 276 S CA -0.215 58.076 58.200 0.151 0.000 0.991 276 S CB 1.652 64.930 63.200 0.129 0.000 0.987 276 S HN 0.796 nan 8.310 nan 0.000 0.552 277 A N 1.274 124.196 122.820 0.171 0.000 1.902 277 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 277 A C 2.158 179.787 177.584 0.074 0.000 1.181 277 A CA 1.799 53.898 52.037 0.104 0.000 0.623 277 A CB -0.974 18.051 19.000 0.042 0.000 0.818 277 A HN 0.950 nan 8.150 nan 0.000 0.443 278 K N -0.331 120.118 120.400 0.082 0.000 2.026 278 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 278 K C 2.157 178.818 176.600 0.101 0.000 1.048 278 K CA 1.353 57.681 56.287 0.069 0.000 0.929 278 K CB -0.352 32.189 32.500 0.069 0.000 0.713 278 K HN 0.356 nan 8.250 nan 0.000 0.439 279 A N 0.920 123.812 122.820 0.120 0.000 1.933 279 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 279 A C 2.295 180.001 177.584 0.202 0.000 1.175 279 A CA 1.759 53.882 52.037 0.143 0.000 0.628 279 A CB -0.717 18.363 19.000 0.132 0.000 0.814 279 A HN 0.501 nan 8.150 nan 0.000 0.444 280 A N -0.194 122.753 122.820 0.210 0.000 1.933 280 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 280 A C 2.085 179.934 177.584 0.442 0.000 1.175 280 A CA 1.413 53.630 52.037 0.301 0.000 0.628 280 A CB -0.591 18.552 19.000 0.237 0.000 0.814 280 A HN 0.478 nan 8.150 nan 0.000 0.444 281 L N -1.066 120.313 121.223 0.260 0.000 2.191 281 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 281 L C 2.624 179.736 176.870 0.403 0.000 1.103 281 L CA 0.911 55.879 54.840 0.214 0.000 0.769 281 L CB -0.284 41.770 42.059 -0.008 0.000 0.908 281 L HN 0.447 nan 8.230 nan 0.000 0.438 282 A N -2.424 120.595 122.820 0.331 0.000 2.275 282 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 282 A C 0.856 178.618 177.584 0.297 0.000 1.201 282 A CA -0.207 51.996 52.037 0.276 0.000 0.843 282 A CB -0.541 18.563 19.000 0.173 0.000 0.873 282 A HN 0.289 nan 8.150 nan 0.000 0.492 283 H N 1.431 120.691 119.070 0.316 0.000 2.815 283 H HA 0.077 4.633 4.556 -0.000 0.000 0.350 283 H C -1.516 173.926 175.328 0.189 0.000 1.080 283 H CA -0.946 55.234 56.048 0.220 0.000 1.433 283 H CB 1.245 31.122 29.762 0.193 0.000 1.432 283 H HN 0.095 nan 8.280 nan 0.000 0.592 284 P HA -0.190 nan 4.420 nan 0.000 0.223 284 P C 1.481 178.892 177.300 0.185 0.000 1.144 284 P CA 0.754 63.886 63.100 0.054 0.000 0.783 284 P CB -0.219 31.440 31.700 -0.068 0.000 0.771 285 F N 0.459 120.521 119.950 0.187 0.000 2.250 285 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 285 F C 1.401 177.024 175.800 -0.295 0.000 1.077 285 F CA 1.163 59.080 58.000 -0.138 0.000 1.348 285 F CB -0.653 38.077 39.000 -0.451 0.000 1.040 285 F HN -0.252 nan 8.300 nan 0.000 0.509 286 F N -0.193 119.798 119.950 0.069 0.000 2.732 286 F HA 0.141 4.668 4.527 0.000 0.000 0.303 286 F C 2.106 177.778 175.800 -0.213 0.000 1.110 286 F CA 0.049 57.939 58.000 -0.183 0.000 1.355 286 F CB -0.948 38.007 39.000 -0.076 0.000 1.081 286 F HN -0.011 nan 8.300 nan 0.000 0.565 287 Q N 1.630 121.437 119.800 0.011 0.000 2.135 287 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 287 Q C 1.180 177.134 176.000 -0.077 0.000 0.981 287 Q CA 2.138 57.930 55.803 -0.018 0.000 0.856 287 Q CB -0.331 28.403 28.738 -0.007 0.000 0.902 287 Q HN 0.426 nan 8.270 nan 0.000 0.425 288 D N -0.943 119.386 120.400 -0.119 0.000 2.525 288 D HA 0.052 4.692 4.640 -0.000 0.000 0.229 288 D C -0.117 176.080 176.300 -0.172 0.000 1.202 288 D CA -0.352 53.570 54.000 -0.130 0.000 0.828 288 D CB -0.458 40.275 40.800 -0.113 0.000 1.008 288 D HN 0.110 nan 8.370 nan 0.000 0.493 289 V N 1.338 121.118 119.914 -0.223 0.000 2.740 289 V HA 0.376 4.496 4.120 -0.000 0.000 0.303 289 V C 0.409 176.375 176.094 -0.213 0.000 1.054 289 V CA 0.735 62.877 62.300 -0.263 0.000 1.106 289 V CB 0.919 32.459 31.823 -0.471 0.000 0.957 289 V HN 0.612 nan 8.190 nan 0.000 0.486 290 T N 3.156 117.617 114.554 -0.155 0.000 2.742 290 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 290 T C -0.584 174.073 174.700 -0.071 0.000 1.025 290 T CA -0.853 61.185 62.100 -0.102 0.000 1.020 290 T CB 1.607 70.426 68.868 -0.081 0.000 1.317 290 T HN 0.638 nan 8.240 nan 0.000 0.538 291 K N 1.834 122.207 120.400 -0.044 0.000 2.624 291 K HA 0.438 4.758 4.320 -0.000 0.000 0.200 291 K C -2.668 173.913 176.600 -0.032 0.000 1.036 291 K CA -1.655 54.618 56.287 -0.022 0.000 1.029 291 K CB 0.400 32.904 32.500 0.006 0.000 1.317 291 K HN 0.406 nan 8.250 nan 0.000 0.555 292 P HA 0.064 nan 4.420 nan 0.000 0.272 292 P C -0.900 176.375 177.300 -0.042 0.000 1.240 292 P CA -0.634 62.435 63.100 -0.052 0.000 0.791 292 P CB 0.856 32.512 31.700 -0.073 0.000 0.978 293 V N 3.470 123.374 119.914 -0.017 0.000 2.407 293 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 293 V C -1.629 174.479 176.094 0.023 0.000 1.037 293 V CA -1.253 61.049 62.300 0.002 0.000 0.900 293 V CB 0.801 32.633 31.823 0.014 0.000 0.983 293 V HN 0.666 nan 8.190 nan 0.000 0.459 294 P HA 0.256 nan 4.420 nan 0.000 0.278 294 P C -1.131 176.260 177.300 0.151 0.000 1.258 294 P CA -0.461 62.688 63.100 0.081 0.000 0.811 294 P CB 0.869 32.514 31.700 -0.092 0.000 1.063 295 H N 1.297 120.481 119.070 0.189 0.000 2.741 295 H HA 0.444 5.000 4.556 -0.000 0.000 0.282 295 H C -1.124 174.341 175.328 0.227 0.000 1.122 295 H CA -0.392 55.749 56.048 0.154 0.000 1.293 295 H CB -0.570 29.269 29.762 0.129 0.000 1.415 295 H HN 0.069 nan 8.280 nan 0.000 0.472 296 L N 4.977 126.076 121.223 -0.206 0.000 2.295 296 L HA 0.409 4.749 4.340 -0.000 0.000 0.285 296 L C -0.111 176.604 176.870 -0.257 0.000 1.035 296 L CA -0.559 54.187 54.840 -0.156 0.000 0.806 296 L CB 1.249 43.244 42.059 -0.106 0.000 1.214 296 L HN 0.564 nan 8.230 nan 0.000 0.426 297 R N 3.645 124.050 120.500 -0.159 0.000 2.239 297 R HA 0.633 4.973 4.340 -0.000 0.000 0.332 297 R C -1.112 175.182 176.300 -0.009 0.000 0.988 297 R CA -0.144 55.897 56.100 -0.099 0.000 0.859 297 R CB 0.178 30.446 30.300 -0.054 0.000 1.148 297 R HN 0.581 nan 8.270 nan 0.000 0.482 298 L N 0.000 121.225 121.223 0.003 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.876 54.840 0.059 0.000 0.813 298 L CB 0.000 42.102 42.059 0.072 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502