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 2r3q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGXKYY 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.347 32.600 -0.422 0.000 1.302 2 E N -0.191 119.981 120.200 -0.046 0.000 2.463 2 E HA -0.082 4.270 4.350 0.005 0.000 0.201 2 E C 0.339 176.883 176.600 -0.093 0.000 1.045 2 E CA 0.965 57.331 56.400 -0.057 0.000 0.872 2 E CB -0.552 29.116 29.700 -0.053 0.000 0.797 2 E HN 0.610 nan 8.360 nan 0.000 0.538 3 N N -0.092 118.530 118.700 -0.129 0.000 2.398 3 N HA 0.075 4.818 4.740 0.005 0.000 0.188 3 N C -0.678 174.443 175.510 -0.648 0.000 1.122 3 N CA 0.296 53.133 53.050 -0.356 0.000 0.866 3 N CB 0.176 38.402 38.487 -0.435 0.000 0.970 3 N HN 0.083 nan 8.380 nan 0.000 0.462 4 F N 0.526 120.414 119.950 -0.102 0.000 2.532 4 F HA 0.318 4.848 4.527 0.005 0.000 0.321 4 F C 0.403 176.143 175.800 -0.101 0.000 1.089 4 F CA -1.008 56.933 58.000 -0.098 0.000 0.926 4 F CB 1.782 40.714 39.000 -0.114 0.000 1.168 4 F HN -0.251 nan 8.300 nan 0.000 0.459 5 Q N 3.848 123.695 119.800 0.079 0.000 2.325 5 Q HA 0.358 4.701 4.340 0.005 0.000 0.262 5 Q C -1.139 174.881 176.000 0.034 0.000 0.968 5 Q CA -0.827 54.989 55.803 0.022 0.000 0.877 5 Q CB 1.111 29.845 28.738 -0.007 0.000 1.253 5 Q HN 0.589 nan 8.270 nan 0.000 0.448 6 K N 2.739 123.129 120.400 -0.018 0.000 2.339 6 K HA 0.098 4.421 4.320 0.005 0.000 0.286 6 K C 0.390 177.020 176.600 0.050 0.000 1.050 6 K CA -0.287 55.989 56.287 -0.019 0.000 0.956 6 K CB 1.312 33.674 32.500 -0.230 0.000 0.990 6 K HN 0.510 nan 8.250 nan 0.000 0.475 7 V N 2.553 122.522 119.914 0.092 0.000 2.492 7 V HA -0.067 4.056 4.120 0.005 0.000 0.241 7 V C 0.315 176.479 176.094 0.118 0.000 1.041 7 V CA 1.036 63.377 62.300 0.068 0.000 1.057 7 V CB -0.336 31.491 31.823 0.007 0.000 0.711 7 V HN 0.954 nan 8.190 nan 0.000 0.468 8 E N -0.493 119.821 120.200 0.190 0.000 2.388 8 E HA 0.306 4.659 4.350 0.005 0.000 0.281 8 E C -0.971 175.680 176.600 0.085 0.000 1.046 8 E CA -0.879 55.621 56.400 0.165 0.000 0.825 8 E CB 1.398 31.144 29.700 0.076 0.000 1.243 8 E HN 0.101 nan 8.360 nan 0.000 0.438 9 K N 2.748 123.049 120.400 -0.166 0.000 2.339 9 K HA 0.234 4.557 4.320 0.005 0.000 0.286 9 K C 0.589 177.041 176.600 -0.247 0.000 1.050 9 K CA -0.250 55.656 56.287 -0.636 0.000 0.956 9 K CB 0.400 32.561 32.500 -0.564 0.000 0.990 9 K HN 0.668 nan 8.250 nan 0.000 0.475 10 I N 0.715 121.166 120.570 -0.198 0.000 3.974 10 I HA 0.439 4.612 4.170 0.005 0.000 0.334 10 I C 0.372 176.453 176.117 -0.060 0.000 1.437 10 I CA -0.455 60.813 61.300 -0.054 0.000 1.113 10 I CB 0.441 38.472 38.000 0.051 0.000 1.063 10 I HN 0.743 nan 8.210 nan 0.000 0.400 11 G N 1.380 110.121 108.800 -0.098 0.000 2.368 11 G HA2 0.116 4.079 3.960 0.005 0.000 0.302 11 G HA3 0.116 4.079 3.960 0.005 0.000 0.302 11 G C -1.837 173.053 174.900 -0.018 0.000 1.329 11 G CA -0.873 44.196 45.100 -0.051 0.000 0.935 11 G HN 0.275 nan 8.290 nan 0.000 0.590 12 E N 0.021 120.243 120.200 0.036 0.000 2.145 12 E HA 0.539 4.891 4.350 0.005 0.000 0.262 12 E C 0.472 177.159 176.600 0.145 0.000 0.883 12 E CA -0.567 55.938 56.400 0.174 0.000 0.748 12 E CB 2.083 31.855 29.700 0.120 0.000 1.140 12 E HN 0.795 nan 8.360 nan 0.000 0.417 13 G N 1.331 110.210 108.800 0.131 0.000 2.557 13 G HA2 0.103 4.066 3.960 0.005 0.000 0.292 13 G HA3 0.103 4.066 3.960 0.005 0.000 0.292 13 G C 0.853 175.761 174.900 0.014 0.000 1.237 13 G CA -0.329 44.789 45.100 0.029 0.000 0.978 13 G HN 0.359 nan 8.290 nan 0.000 0.498 14 T N -0.370 114.071 114.554 -0.188 0.000 2.699 14 T HA -0.169 4.184 4.350 0.005 0.000 0.268 14 T C 1.691 176.131 174.700 -0.434 0.000 1.036 14 T CA 1.963 63.809 62.100 -0.423 0.000 1.147 14 T CB -0.317 68.017 68.868 -0.890 0.000 0.862 14 T HN 0.477 nan 8.240 nan 0.000 0.446 15 Y N 0.554 120.845 120.300 -0.015 0.000 2.458 15 Y HA 0.513 5.066 4.550 0.005 0.000 0.254 15 Y C 1.420 177.060 175.900 -0.434 0.000 1.120 15 Y CA -0.282 57.728 58.100 -0.150 0.000 1.282 15 Y CB 0.461 38.812 38.460 -0.183 0.000 1.109 15 Y HN 0.342 nan 8.280 nan 0.000 0.526 16 G N -0.864 107.538 108.800 -0.664 0.000 2.315 16 G HA2 0.258 4.221 3.960 0.005 0.000 0.294 16 G HA3 0.258 4.221 3.960 0.005 0.000 0.294 16 G C -1.751 172.582 174.900 -0.944 0.000 1.300 16 G CA -0.677 43.563 45.100 -1.434 0.000 0.843 16 G HN -0.101 nan 8.290 nan 0.000 0.527 17 V N -0.614 118.953 119.914 -0.578 0.000 2.963 17 V HA 0.554 4.677 4.120 0.005 0.000 0.306 17 V C 0.094 176.195 176.094 0.013 0.000 1.077 17 V CA -0.071 62.195 62.300 -0.057 0.000 1.124 17 V CB 1.279 33.192 31.823 0.150 0.000 0.987 17 V HN 0.844 nan 8.190 nan 0.000 0.487 18 V N 6.749 126.654 119.914 -0.014 0.000 2.540 18 V HA 0.503 4.626 4.120 0.005 0.000 0.302 18 V C -1.002 175.061 176.094 -0.053 0.000 1.035 18 V CA -0.588 61.736 62.300 0.041 0.000 0.873 18 V CB 1.491 33.323 31.823 0.016 0.000 0.992 18 V HN 0.829 nan 8.190 nan 0.000 0.428 19 Y N 2.263 122.604 120.300 0.069 0.000 2.524 19 Y HA 0.502 5.054 4.550 0.004 0.000 0.344 19 Y C 0.271 176.221 175.900 0.083 0.000 1.012 19 Y CA -0.849 57.291 58.100 0.066 0.000 1.068 19 Y CB 1.976 40.461 38.460 0.041 0.000 1.249 19 Y HN 0.503 nan 8.280 nan 0.000 0.468 20 K N 2.050 122.582 120.400 0.219 0.000 2.234 20 K HA 0.781 5.104 4.320 0.005 0.000 0.282 20 K C -1.169 175.475 176.600 0.073 0.000 1.039 20 K CA -0.181 56.159 56.287 0.088 0.000 0.928 20 K CB 0.456 32.928 32.500 -0.048 0.000 1.039 20 K HN 0.777 nan 8.250 nan 0.000 0.470 21 A N 4.087 126.918 122.820 0.019 0.000 2.566 21 A HA 0.568 4.891 4.320 0.005 0.000 0.292 21 A C -1.426 176.201 177.584 0.072 0.000 1.112 21 A CA -0.919 51.157 52.037 0.065 0.000 0.707 21 A CB 1.537 20.594 19.000 0.095 0.000 1.302 21 A HN 0.816 nan 8.150 nan 0.000 0.409 22 R N 1.450 122.016 120.500 0.110 0.000 2.437 22 R HA 0.255 4.598 4.340 0.005 0.000 0.310 22 R C -0.854 175.492 176.300 0.078 0.000 0.955 22 R CA -0.670 55.476 56.100 0.076 0.000 0.851 22 R CB 0.950 31.249 30.300 -0.000 0.000 1.161 22 R HN 0.851 nan 8.270 nan 0.000 0.446 23 N N 3.677 122.391 118.700 0.024 0.000 2.434 23 N HA -0.060 4.683 4.740 0.005 0.000 0.268 23 N C 0.064 175.426 175.510 -0.246 0.000 1.256 23 N CA 0.614 53.480 53.050 -0.307 0.000 0.914 23 N CB 0.914 39.284 38.487 -0.196 0.000 1.088 23 N HN 0.625 nan 8.380 nan 0.000 0.478 24 K N 3.066 123.277 120.400 -0.314 0.000 2.519 24 K HA -0.043 4.280 4.320 0.005 0.000 0.196 24 K C 1.002 177.507 176.600 -0.159 0.000 1.041 24 K CA 0.786 56.959 56.287 -0.191 0.000 0.954 24 K CB 0.350 32.741 32.500 -0.182 0.000 0.774 24 K HN 0.562 nan 8.250 nan 0.000 0.480 25 L N -1.370 119.743 121.223 -0.183 0.000 2.630 25 L HA -0.013 4.330 4.340 0.005 0.000 0.180 25 L C 2.411 179.226 176.870 -0.092 0.000 1.221 25 L CA 0.649 55.412 54.840 -0.128 0.000 0.853 25 L CB -0.903 41.074 42.059 -0.136 0.000 1.172 25 L HN 0.077 nan 8.230 nan 0.000 0.508 26 T N -1.976 112.524 114.554 -0.090 0.000 3.007 26 T HA 0.015 4.368 4.350 0.005 0.000 0.270 26 T C 1.512 176.188 174.700 -0.039 0.000 1.107 26 T CA 0.893 62.962 62.100 -0.052 0.000 1.118 26 T CB -0.173 68.674 68.868 -0.036 0.000 0.889 26 T HN 0.650 nan 8.240 nan 0.000 0.506 27 G N 1.022 109.791 108.800 -0.051 0.000 2.179 27 G HA2 -0.306 3.657 3.960 0.005 0.000 0.260 27 G HA3 -0.306 3.657 3.960 0.005 0.000 0.260 27 G C -0.128 174.764 174.900 -0.013 0.000 0.977 27 G CA 0.298 45.377 45.100 -0.034 0.000 0.641 27 G HN 0.855 nan 8.290 nan 0.000 0.533 28 E N 0.241 120.441 120.200 0.001 0.000 2.452 28 E HA 0.325 4.678 4.350 0.005 0.000 0.261 28 E C 0.278 176.904 176.600 0.043 0.000 0.987 28 E CA -0.151 56.269 56.400 0.034 0.000 0.926 28 E CB 0.522 30.258 29.700 0.060 0.000 0.934 28 E HN 0.149 nan 8.360 nan 0.000 0.452 29 V N 5.973 125.898 119.914 0.018 0.000 2.407 29 V HA 0.333 4.456 4.120 0.005 0.000 0.278 29 V C 0.119 176.218 176.094 0.008 0.000 1.037 29 V CA -0.276 61.991 62.300 -0.055 0.000 0.900 29 V CB 1.062 32.777 31.823 -0.180 0.000 0.983 29 V HN 0.560 nan 8.190 nan 0.000 0.459 30 V N 2.323 122.255 119.914 0.030 0.000 3.167 30 V HA 1.023 5.146 4.120 0.005 0.000 0.310 30 V C -0.242 175.971 176.094 0.199 0.000 1.207 30 V CA -1.069 61.324 62.300 0.156 0.000 1.059 30 V CB 1.991 33.897 31.823 0.138 0.000 1.079 30 V HN 0.981 nan 8.190 nan 0.000 0.446 31 A N 1.764 124.761 122.820 0.296 0.000 2.276 31 A HA 0.849 5.172 4.320 0.005 0.000 0.316 31 A C -0.949 176.761 177.584 0.210 0.000 1.229 31 A CA -0.483 51.732 52.037 0.297 0.000 0.851 31 A CB 0.948 20.118 19.000 0.283 0.000 1.165 31 A HN 1.345 nan 8.150 nan 0.000 0.513 32 L N 2.544 123.859 121.223 0.153 0.000 2.313 32 L HA 0.523 4.866 4.340 0.005 0.000 0.283 32 L C -0.461 176.518 176.870 0.182 0.000 1.013 32 L CA -0.050 54.833 54.840 0.072 0.000 0.816 32 L CB 1.328 43.342 42.059 -0.075 0.000 1.236 32 L HN 0.647 nan 8.230 nan 0.000 0.419 33 K N 5.074 125.594 120.400 0.199 0.000 2.323 33 K HA 0.361 4.684 4.320 0.005 0.000 0.259 33 K C -0.884 175.785 176.600 0.115 0.000 0.947 33 K CA -0.832 55.564 56.287 0.181 0.000 0.819 33 K CB 2.193 34.840 32.500 0.245 0.000 1.109 33 K HN 0.448 nan 8.250 nan 0.000 0.429 34 K N 4.051 124.478 120.400 0.045 0.000 2.234 34 K HA 0.229 4.552 4.320 0.005 0.000 0.282 34 K C -0.530 175.928 176.600 -0.236 0.000 1.039 34 K CA -0.523 55.686 56.287 -0.129 0.000 0.928 34 K CB 0.603 33.046 32.500 -0.095 0.000 1.039 34 K HN 0.444 nan 8.250 nan 0.000 0.470 35 I N 3.884 124.246 120.570 -0.348 0.000 2.330 35 I HA 0.426 4.599 4.170 0.005 0.000 0.289 35 I C 0.631 176.509 176.117 -0.399 0.000 1.001 35 I CA 0.152 61.201 61.300 -0.418 0.000 1.193 35 I CB 0.375 37.967 38.000 -0.681 0.000 1.345 35 I HN 0.886 nan 8.210 nan 0.000 0.461 47 T N -0.997 113.563 114.554 0.010 0.000 2.720 47 T HA 0.098 4.451 4.350 0.005 0.000 0.268 47 T C 2.062 176.753 174.700 -0.015 0.000 1.037 47 T CA 2.616 64.715 62.100 -0.001 0.000 1.144 47 T CB -1.005 67.865 68.868 0.003 0.000 0.864 47 T HN 1.737 nan 8.240 nan 0.000 0.444 48 A N 1.921 124.742 122.820 0.003 0.000 1.902 48 A HA 0.072 4.395 4.320 0.005 0.000 0.217 48 A C 2.468 180.039 177.584 -0.022 0.000 1.181 48 A CA 1.427 53.467 52.037 0.004 0.000 0.623 48 A CB -0.717 18.372 19.000 0.149 0.000 0.818 48 A HN 0.503 nan 8.150 nan 0.000 0.443 49 I N 0.049 120.609 120.570 -0.017 0.000 2.163 49 I HA -0.241 3.932 4.170 0.005 0.000 0.243 49 I C 2.585 178.684 176.117 -0.031 0.000 1.085 49 I CA 1.558 62.839 61.300 -0.032 0.000 1.347 49 I CB -1.349 36.637 38.000 -0.023 0.000 1.044 49 I HN 0.399 nan 8.210 nan 0.000 0.408 50 R N 0.465 120.950 120.500 -0.025 0.000 2.081 50 R HA -0.209 4.134 4.340 0.005 0.000 0.235 50 R C 2.176 178.450 176.300 -0.044 0.000 1.131 50 R CA 1.400 57.485 56.100 -0.025 0.000 0.960 50 R CB -0.410 29.880 30.300 -0.017 0.000 0.856 50 R HN 0.296 nan 8.270 nan 0.000 0.436 51 E N 1.312 121.472 120.200 -0.067 0.000 2.051 51 E HA -0.140 4.213 4.350 0.005 0.000 0.192 51 E C 1.897 178.429 176.600 -0.114 0.000 0.991 51 E CA 1.168 57.512 56.400 -0.095 0.000 0.799 51 E CB -0.063 29.555 29.700 -0.136 0.000 0.748 51 E HN 0.135 nan 8.360 nan 0.000 0.449 52 I N 1.016 121.501 120.570 -0.141 0.000 2.226 52 I HA -0.241 3.932 4.170 0.005 0.000 0.245 52 I C 2.446 178.520 176.117 -0.071 0.000 1.100 52 I CA 1.604 62.828 61.300 -0.127 0.000 1.374 52 I CB -1.556 36.384 38.000 -0.101 0.000 1.057 52 I HN 0.248 nan 8.210 nan 0.000 0.413 53 S N 1.451 117.119 115.700 -0.053 0.000 2.383 53 S HA -0.167 4.306 4.470 0.005 0.000 0.229 53 S C 2.077 176.656 174.600 -0.034 0.000 1.030 53 S CA 1.042 59.221 58.200 -0.036 0.000 1.002 53 S CB -0.940 62.247 63.200 -0.022 0.000 0.829 53 S HN 0.445 nan 8.310 nan 0.000 0.467 54 L N 0.614 121.815 121.223 -0.037 0.000 2.141 54 L HA 0.030 4.373 4.340 0.005 0.000 0.209 54 L C 2.460 179.311 176.870 -0.031 0.000 1.094 54 L CA 0.963 55.784 54.840 -0.032 0.000 0.763 54 L CB -0.606 41.434 42.059 -0.032 0.000 0.908 54 L HN 0.350 nan 8.230 nan 0.000 0.437 55 L N -0.380 120.826 121.223 -0.029 0.000 2.353 55 L HA -0.188 4.155 4.340 0.005 0.000 0.220 55 L C 2.374 179.243 176.870 -0.001 0.000 1.133 55 L CA 0.933 55.771 54.840 -0.004 0.000 0.798 55 L CB -0.477 41.589 42.059 0.012 0.000 0.922 55 L HN 0.241 nan 8.230 nan 0.000 0.445 56 K N 0.167 120.554 120.400 -0.022 0.000 2.280 56 K HA -0.145 4.178 4.320 0.005 0.000 0.202 56 K C 1.451 178.044 176.600 -0.012 0.000 1.047 56 K CA 0.989 57.261 56.287 -0.024 0.000 0.942 56 K CB 0.028 32.509 32.500 -0.032 0.000 0.739 56 K HN 0.458 nan 8.250 nan 0.000 0.457 57 E N 0.297 120.488 120.200 -0.014 0.000 2.476 57 E HA -0.013 4.340 4.350 0.005 0.000 0.199 57 E C -0.027 176.573 176.600 -0.000 0.000 1.021 57 E CA -0.089 56.303 56.400 -0.013 0.000 0.907 57 E CB 0.330 30.015 29.700 -0.025 0.000 0.974 57 E HN 0.020 nan 8.360 nan 0.000 0.489 58 L N 2.989 124.219 121.223 0.011 0.000 2.391 58 L HA 0.135 4.478 4.340 0.005 0.000 0.249 58 L C -0.945 176.023 176.870 0.165 0.000 1.308 58 L CA 0.027 54.924 54.840 0.095 0.000 1.209 58 L CB -0.480 41.595 42.059 0.026 0.000 1.401 58 L HN -0.154 nan 8.230 nan 0.000 0.416 59 N N 2.369 121.112 118.700 0.073 0.000 2.421 59 N HA 0.393 5.136 4.740 0.005 0.000 0.285 59 N C -1.123 174.125 175.510 -0.436 0.000 1.027 59 N CA -0.410 52.576 53.050 -0.108 0.000 0.918 59 N CB 1.364 39.803 38.487 -0.080 0.000 1.152 59 N HN 0.560 nan 8.380 nan 0.000 0.485 60 H N 0.677 119.436 119.070 -0.518 0.000 3.079 60 H HA 0.313 4.871 4.556 0.005 0.000 0.356 60 H C -2.191 172.940 175.328 -0.328 0.000 1.221 60 H CA -1.119 54.537 56.048 -0.652 0.000 1.185 60 H CB 2.005 31.139 29.762 -1.046 0.000 1.882 60 H HN 0.209 nan 8.280 nan 0.000 0.543 61 P HA -0.023 nan 4.420 nan 0.000 0.225 61 P C -0.177 177.060 177.300 -0.105 0.000 1.148 61 P CA 1.202 64.109 63.100 -0.322 0.000 0.779 61 P CB 0.199 31.676 31.700 -0.371 0.000 0.780 62 N N -1.246 117.536 118.700 0.135 0.000 2.235 62 N HA 0.107 4.849 4.740 0.005 0.000 0.209 62 N C -0.380 175.166 175.510 0.059 0.000 1.122 62 N CA -0.022 53.092 53.050 0.107 0.000 0.845 62 N CB 0.310 38.859 38.487 0.102 0.000 1.004 62 N HN 0.021 nan 8.380 nan 0.000 0.499 63 I N 1.412 122.013 120.570 0.051 0.000 2.406 63 I HA 0.248 4.421 4.170 0.005 0.000 0.290 63 I C 0.163 176.305 176.117 0.042 0.000 0.999 63 I CA -1.007 60.311 61.300 0.029 0.000 1.124 63 I CB 1.512 39.498 38.000 -0.023 0.000 1.289 63 I HN -0.246 nan 8.210 nan 0.000 0.441 64 V N 6.252 126.199 119.914 0.055 0.000 2.617 64 V HA -0.040 4.083 4.120 0.005 0.000 0.304 64 V C 0.933 177.130 176.094 0.172 0.000 1.040 64 V CA -0.170 62.169 62.300 0.065 0.000 1.149 64 V CB 0.190 32.005 31.823 -0.014 0.000 0.914 64 V HN 0.672 nan 8.190 nan 0.000 0.487 65 K N 4.167 124.662 120.400 0.157 0.000 2.379 65 K HA 0.207 4.530 4.320 0.005 0.000 0.284 65 K C -0.467 176.277 176.600 0.239 0.000 1.044 65 K CA -0.662 55.716 56.287 0.152 0.000 0.974 65 K CB 0.511 33.057 32.500 0.077 0.000 0.962 65 K HN 0.521 nan 8.250 nan 0.000 0.474 66 L N 7.035 128.341 121.223 0.139 0.000 2.295 66 L HA 0.132 4.475 4.340 0.005 0.000 0.288 66 L C 0.376 177.166 176.870 -0.133 0.000 1.079 66 L CA 0.353 55.107 54.840 -0.143 0.000 0.830 66 L CB 0.418 42.385 42.059 -0.154 0.000 1.200 66 L HN 0.819 nan 8.230 nan 0.000 0.438 67 L N 3.018 124.148 121.223 -0.154 0.000 2.068 67 L HA 0.196 4.539 4.340 0.005 0.000 0.204 67 L C 0.290 177.116 176.870 -0.073 0.000 1.076 67 L CA 0.694 55.496 54.840 -0.064 0.000 0.753 67 L CB -0.168 41.886 42.059 -0.007 0.000 0.910 67 L HN 0.607 nan 8.230 nan 0.000 0.439 68 D N -2.075 118.249 120.400 -0.126 0.000 2.622 68 D HA 0.406 5.049 4.640 0.005 0.000 0.255 68 D C -1.398 174.835 176.300 -0.112 0.000 1.246 68 D CA -0.252 53.701 54.000 -0.077 0.000 0.795 68 D CB 3.462 44.263 40.800 0.002 0.000 1.369 68 D HN -0.365 nan 8.370 nan 0.000 0.425 69 V N 1.567 121.451 119.914 -0.048 0.000 2.487 69 V HA 0.536 4.659 4.120 0.005 0.000 0.298 69 V C -0.149 175.973 176.094 0.047 0.000 1.028 69 V CA -0.592 61.694 62.300 -0.023 0.000 0.860 69 V CB 1.786 33.595 31.823 -0.024 0.000 0.991 69 V HN 0.362 nan 8.190 nan 0.000 0.427 70 I N 4.294 124.925 120.570 0.101 0.000 2.418 70 I HA 0.451 4.624 4.170 0.005 0.000 0.287 70 I C -1.004 175.279 176.117 0.276 0.000 1.008 70 I CA -0.563 60.843 61.300 0.177 0.000 1.104 70 I CB 1.638 39.743 38.000 0.174 0.000 1.264 70 I HN 0.620 nan 8.210 nan 0.000 0.438 71 H N 5.205 124.337 119.070 0.103 0.000 2.762 71 H HA 0.553 5.112 4.556 0.004 0.000 0.310 71 H C -1.218 174.158 175.328 0.081 0.000 1.004 71 H CA -0.721 55.370 56.048 0.072 0.000 1.267 71 H CB 1.058 30.839 29.762 0.031 0.000 1.437 71 H HN 0.643 nan 8.280 nan 0.000 0.498 72 T N 1.686 116.321 114.554 0.135 0.000 2.916 72 T HA 0.301 4.654 4.350 0.005 0.000 0.298 72 T C -0.204 174.501 174.700 0.008 0.000 1.031 72 T CA -1.030 61.087 62.100 0.029 0.000 0.993 72 T CB 1.633 70.561 68.868 0.101 0.000 1.045 72 T HN 0.605 nan 8.240 nan 0.000 0.454 73 E N 1.935 122.101 120.200 -0.057 0.000 2.539 73 E HA -0.302 4.050 4.350 0.005 0.000 0.253 73 E C -0.163 176.410 176.600 -0.044 0.000 1.145 73 E CA 0.392 56.770 56.400 -0.036 0.000 0.738 73 E CB -1.758 27.951 29.700 0.015 0.000 1.308 73 E HN 0.825 nan 8.360 nan 0.000 0.409 74 N N -1.211 117.410 118.700 -0.132 0.000 2.782 74 N HA -0.140 4.603 4.740 0.005 0.000 0.251 74 N C -0.429 175.135 175.510 0.090 0.000 1.101 74 N CA 1.309 54.336 53.050 -0.038 0.000 0.764 74 N CB -0.359 38.124 38.487 -0.007 0.000 1.122 74 N HN 0.201 nan 8.380 nan 0.000 0.561 75 K N 0.776 121.227 120.400 0.084 0.000 2.203 75 K HA 0.562 4.885 4.320 0.005 0.000 0.251 75 K C -0.469 176.107 176.600 -0.039 0.000 0.944 75 K CA -0.784 55.472 56.287 -0.052 0.000 0.829 75 K CB 1.624 34.063 32.500 -0.102 0.000 1.125 75 K HN 0.134 nan 8.250 nan 0.000 0.430 76 L N 3.742 124.746 121.223 -0.364 0.000 2.333 76 L HA 0.470 4.813 4.340 0.005 0.000 0.280 76 L C -1.683 174.871 176.870 -0.528 0.000 1.004 76 L CA -0.412 54.230 54.840 -0.329 0.000 0.820 76 L CB 0.862 42.706 42.059 -0.358 0.000 1.247 76 L HN 0.475 nan 8.230 nan 0.000 0.416 77 Y N 5.065 125.335 120.300 -0.049 0.000 2.391 77 Y HA 0.633 5.185 4.550 0.004 0.000 0.341 77 Y C -0.633 175.211 175.900 -0.093 0.000 0.965 77 Y CA -0.824 57.233 58.100 -0.071 0.000 1.067 77 Y CB 1.693 40.103 38.460 -0.085 0.000 1.199 77 Y HN 0.349 nan 8.280 nan 0.000 0.450 78 L N 4.057 125.311 121.223 0.052 0.000 2.307 78 L HA 0.710 5.053 4.340 0.005 0.000 0.284 78 L C -0.873 175.896 176.870 -0.168 0.000 1.023 78 L CA -1.195 53.581 54.840 -0.107 0.000 0.810 78 L CB 1.579 43.596 42.059 -0.071 0.000 1.231 78 L HN 0.341 nan 8.230 nan 0.000 0.423 79 V N 3.101 122.821 119.914 -0.323 0.000 2.384 79 V HA 0.481 4.604 4.120 0.005 0.000 0.287 79 V C -0.503 175.402 176.094 -0.315 0.000 1.020 79 V CA -0.372 61.775 62.300 -0.254 0.000 0.850 79 V CB 1.309 32.990 31.823 -0.237 0.000 0.987 79 V HN 0.397 nan 8.190 nan 0.000 0.436 80 F N 1.239 121.197 119.950 0.013 0.000 2.593 80 F HA 0.444 4.973 4.527 0.005 0.000 0.320 80 F C 0.545 176.386 175.800 0.067 0.000 1.060 80 F CA -0.928 57.097 58.000 0.042 0.000 0.940 80 F CB 1.496 40.523 39.000 0.045 0.000 1.268 80 F HN 0.555 nan 8.300 nan 0.000 0.475 81 E N 1.711 122.086 120.200 0.291 0.000 2.481 81 E HA -0.058 4.295 4.350 0.005 0.000 0.263 81 E C -1.379 175.345 176.600 0.207 0.000 0.992 81 E CA -0.013 56.509 56.400 0.204 0.000 0.938 81 E CB 0.489 30.273 29.700 0.139 0.000 0.933 81 E HN 0.461 nan 8.360 nan 0.000 0.453 82 F N 4.734 124.704 119.950 0.033 0.000 2.404 82 F HA 0.436 4.965 4.527 0.004 0.000 0.339 82 F C -1.253 174.503 175.800 -0.074 0.000 1.105 82 F CA -0.665 57.315 58.000 -0.034 0.000 1.087 82 F CB 0.658 39.613 39.000 -0.074 0.000 1.143 82 F HN 0.368 nan 8.300 nan 0.000 0.491 83 L N 5.385 126.050 121.223 -0.931 0.000 2.354 83 L HA 0.348 4.691 4.340 0.005 0.000 0.264 83 L C 0.271 176.487 176.870 -1.091 0.000 1.008 83 L CA -0.458 53.969 54.840 -0.687 0.000 0.819 83 L CB 1.968 43.824 42.059 -0.339 0.000 1.339 83 L HN 0.645 nan 8.230 nan 0.000 0.420 84 H N -0.700 118.091 119.070 -0.465 0.000 2.502 84 H HA 0.169 4.727 4.556 0.004 0.000 0.283 84 H C 0.020 175.243 175.328 -0.176 0.000 1.015 84 H CA 0.645 56.543 56.048 -0.250 0.000 1.298 84 H CB 0.426 30.194 29.762 0.010 0.000 1.411 84 H HN 0.489 nan 8.280 nan 0.000 0.556 85 Q N 0.576 120.319 119.800 -0.095 0.000 2.462 85 Q HA 0.225 4.568 4.340 0.005 0.000 0.285 85 Q C -1.686 174.249 176.000 -0.107 0.000 1.035 85 Q CA -1.072 54.696 55.803 -0.058 0.000 0.799 85 Q CB 2.006 30.740 28.738 -0.006 0.000 1.452 85 Q HN 0.265 nan 8.270 nan 0.000 0.404 86 D N 0.928 121.290 120.400 -0.064 0.000 2.326 86 D HA 0.173 4.816 4.640 0.005 0.000 0.248 86 D C 0.401 176.694 176.300 -0.012 0.000 1.001 86 D CA -0.721 53.234 54.000 -0.075 0.000 0.961 86 D CB 0.929 41.683 40.800 -0.076 0.000 1.183 86 D HN 0.484 nan 8.370 nan 0.000 0.502 87 L N 0.438 121.640 121.223 -0.036 0.000 2.141 87 L HA -0.035 4.308 4.340 0.005 0.000 0.209 87 L C 2.040 178.979 176.870 0.115 0.000 1.094 87 L CA 1.633 56.505 54.840 0.053 0.000 0.763 87 L CB -0.682 41.366 42.059 -0.019 0.000 0.908 87 L HN 0.619 nan 8.230 nan 0.000 0.437 88 K N 0.037 120.467 120.400 0.050 0.000 2.002 88 K HA -0.290 4.033 4.320 0.005 0.000 0.209 88 K C 2.280 178.928 176.600 0.081 0.000 1.048 88 K CA 2.020 58.342 56.287 0.059 0.000 0.930 88 K CB -0.111 32.402 32.500 0.022 0.000 0.714 88 K HN 0.281 nan 8.250 nan 0.000 0.438 89 K N -0.060 120.389 120.400 0.081 0.000 2.026 89 K HA -0.167 4.156 4.320 0.005 0.000 0.208 89 K C 2.059 178.745 176.600 0.143 0.000 1.048 89 K CA 1.513 57.855 56.287 0.092 0.000 0.929 89 K CB -0.446 32.103 32.500 0.082 0.000 0.713 89 K HN 0.129 nan 8.250 nan 0.000 0.439 90 F N 1.007 120.974 119.950 0.029 0.000 2.134 90 F HA -0.133 4.397 4.527 0.004 0.000 0.299 90 F C 1.895 177.735 175.800 0.066 0.000 1.097 90 F CA 1.607 59.640 58.000 0.055 0.000 1.264 90 F CB -0.127 38.919 39.000 0.078 0.000 1.001 90 F HN 0.043 nan 8.300 nan 0.000 0.479 91 M N -0.386 119.256 119.600 0.069 0.000 2.175 91 M HA -0.193 4.290 4.480 0.005 0.000 0.264 91 M C 1.726 177.995 176.300 -0.052 0.000 1.063 91 M CA 1.617 56.901 55.300 -0.026 0.000 1.119 91 M CB -0.570 32.070 32.600 0.067 0.000 1.377 91 M HN 0.014 nan 8.290 nan 0.000 0.415 92 D N 0.718 121.116 120.400 -0.003 0.000 2.117 92 D HA -0.098 4.545 4.640 0.005 0.000 0.197 92 D C 1.928 178.206 176.300 -0.037 0.000 0.987 92 D CA 1.635 55.632 54.000 -0.005 0.000 0.829 92 D CB -0.190 40.623 40.800 0.022 0.000 0.961 92 D HN 0.317 nan 8.370 nan 0.000 0.460 93 A N 0.133 122.921 122.820 -0.053 0.000 2.015 93 A HA -0.075 4.248 4.320 0.005 0.000 0.219 93 A C 2.119 179.622 177.584 -0.135 0.000 1.163 93 A CA 1.251 53.248 52.037 -0.067 0.000 0.646 93 A CB -0.140 18.843 19.000 -0.027 0.000 0.806 93 A HN 0.130 nan 8.150 nan 0.000 0.448 94 S N -0.408 115.147 115.700 -0.242 0.000 2.634 94 S HA 0.380 4.852 4.470 0.005 0.000 0.221 94 S C 1.786 176.299 174.600 -0.145 0.000 0.952 94 S CA 0.345 58.387 58.200 -0.263 0.000 0.930 94 S CB 0.109 63.025 63.200 -0.473 0.000 0.780 94 S HN 0.719 nan 8.310 nan 0.000 0.498 95 A N 2.099 124.860 122.820 -0.098 0.000 1.908 95 A HA -0.061 4.262 4.320 0.005 0.000 0.218 95 A C 1.975 179.527 177.584 -0.052 0.000 1.181 95 A CA 1.132 53.132 52.037 -0.061 0.000 0.627 95 A CB -0.594 18.383 19.000 -0.039 0.000 0.818 95 A HN 0.477 nan 8.150 nan 0.000 0.445 96 L N -1.248 119.946 121.223 -0.049 0.000 2.046 96 L HA -0.130 4.213 4.340 0.005 0.000 0.208 96 L C 2.704 179.550 176.870 -0.040 0.000 1.077 96 L CA 2.182 56.999 54.840 -0.039 0.000 0.747 96 L CB -0.762 41.278 42.059 -0.032 0.000 0.896 96 L HN 0.585 nan 8.230 nan 0.000 0.432 97 T N -1.803 112.722 114.554 -0.048 0.000 2.985 97 T HA 0.318 4.671 4.350 0.005 0.000 0.254 97 T C 0.714 175.386 174.700 -0.046 0.000 1.021 97 T CA 0.578 62.652 62.100 -0.043 0.000 0.957 97 T CB 0.148 68.992 68.868 -0.040 0.000 1.047 97 T HN 0.551 nan 8.240 nan 0.000 0.511 98 G N 1.446 110.209 108.800 -0.062 0.000 2.755 98 G HA2 -0.141 3.822 3.960 0.005 0.000 0.686 98 G HA3 -0.141 3.822 3.960 0.005 0.000 0.686 98 G C -0.552 174.312 174.900 -0.061 0.000 1.427 98 G CA -0.479 44.587 45.100 -0.058 0.000 0.873 98 G HN 0.588 nan 8.290 nan 0.000 0.580 99 I N 2.657 123.199 120.570 -0.047 0.000 2.533 99 I HA 0.181 4.354 4.170 0.005 0.000 0.284 99 I C -1.457 174.675 176.117 0.025 0.000 1.109 99 I CA -1.423 59.873 61.300 -0.007 0.000 1.412 99 I CB 0.781 38.833 38.000 0.087 0.000 1.396 99 I HN 0.251 nan 8.210 nan 0.000 0.543 100 P HA -0.056 nan 4.420 nan 0.000 0.265 100 P C 0.601 177.917 177.300 0.026 0.000 1.193 100 P CA -0.240 62.869 63.100 0.015 0.000 0.765 100 P CB 0.635 32.338 31.700 0.005 0.000 0.823 101 L N 6.802 128.046 121.223 0.036 0.000 2.051 101 L HA -0.143 4.200 4.340 0.005 0.000 0.214 101 L C -0.938 175.945 176.870 0.023 0.000 1.076 101 L CA 2.592 57.472 54.840 0.066 0.000 0.758 101 L CB -1.856 40.247 42.059 0.074 0.000 0.890 101 L HN 0.411 nan 8.230 nan 0.000 0.433 102 P HA -0.140 nan 4.420 nan 0.000 0.218 102 P C 1.800 179.051 177.300 -0.082 0.000 1.149 102 P CA 1.016 64.077 63.100 -0.066 0.000 0.817 102 P CB -0.017 31.646 31.700 -0.062 0.000 0.785 103 L N -0.938 120.228 121.223 -0.095 0.000 2.095 103 L HA -0.014 4.329 4.340 0.005 0.000 0.204 103 L C 2.126 178.843 176.870 -0.255 0.000 1.080 103 L CA 1.466 56.160 54.840 -0.242 0.000 0.759 103 L CB -1.075 40.843 42.059 -0.234 0.000 0.914 103 L HN -0.151 nan 8.230 nan 0.000 0.439 104 I N -0.266 120.293 120.570 -0.019 0.000 2.163 104 I HA -0.365 3.808 4.170 0.005 0.000 0.243 104 I C 2.555 178.785 176.117 0.187 0.000 1.085 104 I CA 1.765 63.160 61.300 0.160 0.000 1.347 104 I CB -0.458 37.702 38.000 0.265 0.000 1.044 104 I HN 0.320 nan 8.210 nan 0.000 0.408 105 K N 0.617 121.096 120.400 0.131 0.000 2.032 105 K HA -0.232 4.091 4.320 0.005 0.000 0.209 105 K C 2.382 179.097 176.600 0.192 0.000 1.048 105 K CA 1.945 58.306 56.287 0.124 0.000 0.927 105 K CB -0.146 32.241 32.500 -0.189 0.000 0.712 105 K HN 0.149 nan 8.250 nan 0.000 0.441 106 S N -0.502 115.241 115.700 0.072 0.000 2.356 106 S HA -0.166 4.306 4.470 0.005 0.000 0.223 106 S C 1.942 176.707 174.600 0.275 0.000 1.032 106 S CA 1.059 59.332 58.200 0.121 0.000 1.005 106 S CB -0.400 62.800 63.200 0.000 0.000 0.867 106 S HN 0.393 nan 8.310 nan 0.000 0.449 107 Y N 1.153 121.520 120.300 0.113 0.000 2.145 107 Y HA -0.018 4.535 4.550 0.005 0.000 0.286 107 Y C 2.349 178.297 175.900 0.080 0.000 1.145 107 Y CA 0.683 58.831 58.100 0.080 0.000 1.148 107 Y CB -1.348 37.161 38.460 0.081 0.000 0.981 107 Y HN 0.311 nan 8.280 nan 0.000 0.507 108 L N -0.798 120.595 121.223 0.284 0.000 2.046 108 L HA -0.216 4.127 4.340 0.005 0.000 0.208 108 L C 2.257 179.206 176.870 0.132 0.000 1.077 108 L CA 1.508 56.453 54.840 0.175 0.000 0.747 108 L CB -1.150 40.963 42.059 0.089 0.000 0.896 108 L HN 0.124 nan 8.230 nan 0.000 0.432 109 F N 0.151 120.053 119.950 -0.079 0.000 2.134 109 F HA -0.249 4.281 4.527 0.005 0.000 0.299 109 F C 2.476 178.135 175.800 -0.234 0.000 1.097 109 F CA 1.980 59.702 58.000 -0.463 0.000 1.264 109 F CB -0.324 38.411 39.000 -0.441 0.000 1.001 109 F HN 0.235 nan 8.300 nan 0.000 0.479 110 Q N -0.040 119.744 119.800 -0.026 0.000 2.079 110 Q HA -0.158 4.185 4.340 0.005 0.000 0.200 110 Q C 2.363 178.295 176.000 -0.113 0.000 0.974 110 Q CA 1.771 57.519 55.803 -0.090 0.000 0.840 110 Q CB -0.293 28.474 28.738 0.049 0.000 0.898 110 Q HN 0.454 nan 8.270 nan 0.000 0.430 111 L N 0.310 121.496 121.223 -0.062 0.000 2.083 111 L HA -0.201 4.142 4.340 0.005 0.000 0.209 111 L C 2.265 179.072 176.870 -0.105 0.000 1.083 111 L CA 0.869 55.670 54.840 -0.064 0.000 0.752 111 L CB -0.368 41.675 42.059 -0.026 0.000 0.899 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 L N -0.786 120.353 121.223 -0.140 0.000 2.131 112 L HA -0.237 4.106 4.340 0.005 0.000 0.210 112 L C 2.688 179.415 176.870 -0.238 0.000 1.092 112 L CA 1.215 55.959 54.840 -0.161 0.000 0.759 112 L CB -0.409 41.546 42.059 -0.174 0.000 0.903 112 L HN 0.348 nan 8.230 nan 0.000 0.435 113 Q N -0.519 119.086 119.800 -0.327 0.000 2.079 113 Q HA -0.142 4.200 4.340 0.005 0.000 0.200 113 Q C 2.325 178.089 176.000 -0.394 0.000 0.974 113 Q CA 1.409 57.024 55.803 -0.313 0.000 0.840 113 Q CB -0.372 28.207 28.738 -0.265 0.000 0.898 113 Q HN 0.608 nan 8.270 nan 0.000 0.430 114 G N 0.930 109.515 108.800 -0.357 0.000 2.421 114 G HA2 -0.229 3.734 3.960 0.005 0.000 0.216 114 G HA3 -0.229 3.734 3.960 0.005 0.000 0.216 114 G C 1.399 176.075 174.900 -0.374 0.000 1.171 114 G CA 0.484 45.314 45.100 -0.449 0.000 0.775 114 G HN 0.169 nan 8.290 nan 0.000 0.543 115 L N 0.577 121.639 121.223 -0.268 0.000 2.046 115 L HA -0.080 4.263 4.340 0.005 0.000 0.208 115 L C 3.447 180.035 176.870 -0.470 0.000 1.077 115 L CA 1.055 55.649 54.840 -0.411 0.000 0.747 115 L CB -0.464 41.409 42.059 -0.310 0.000 0.896 115 L HN 0.335 nan 8.230 nan 0.000 0.432 116 A N -0.121 122.552 122.820 -0.246 0.000 1.908 116 A HA -0.286 4.037 4.320 0.005 0.000 0.218 116 A C 2.147 179.676 177.584 -0.092 0.000 1.181 116 A CA 1.682 53.654 52.037 -0.110 0.000 0.627 116 A CB -0.815 18.137 19.000 -0.080 0.000 0.818 116 A HN 0.414 nan 8.150 nan 0.000 0.445 117 F N 0.513 120.284 119.950 -0.299 0.000 2.075 117 F HA -0.231 4.298 4.527 0.005 0.000 0.297 117 F C 2.493 178.231 175.800 -0.104 0.000 1.113 117 F CA 1.845 59.716 58.000 -0.216 0.000 1.218 117 F CB -0.761 37.986 39.000 -0.421 0.000 0.984 117 F HN 0.296 nan 8.300 nan 0.000 0.472 118 C N 0.211 119.342 119.300 -0.282 0.000 2.429 118 C HA -0.191 4.271 4.460 0.005 0.000 0.277 118 C C 2.657 177.636 174.990 -0.018 0.000 1.262 118 C CA 1.480 60.309 59.018 -0.316 0.000 1.733 118 C CB -1.884 25.433 27.740 -0.704 0.000 2.010 118 C HN 0.559 nan 8.230 nan 0.000 0.483 119 H N 0.813 119.863 119.070 -0.033 0.000 2.456 119 H HA -0.124 4.435 4.556 0.005 0.000 0.296 119 H C 2.431 177.715 175.328 -0.073 0.000 1.079 119 H CA 1.363 57.419 56.048 0.014 0.000 1.322 119 H CB -0.022 29.773 29.762 0.055 0.000 1.388 119 H HN 0.618 nan 8.280 nan 0.000 0.538 120 S N 0.215 115.881 115.700 -0.058 0.000 2.447 120 S HA -0.154 4.319 4.470 0.005 0.000 0.233 120 S C 1.175 175.547 174.600 -0.381 0.000 1.006 120 S CA 1.064 59.131 58.200 -0.222 0.000 0.957 120 S CB -0.234 62.784 63.200 -0.305 0.000 0.773 120 S HN 0.535 nan 8.310 nan 0.000 0.507 121 H N 0.644 119.591 119.070 -0.203 0.000 2.520 121 H HA 0.463 5.022 4.556 0.005 0.000 0.284 121 H C 0.170 175.455 175.328 -0.072 0.000 1.037 121 H CA -0.335 55.609 56.048 -0.173 0.000 1.168 121 H CB 0.344 29.939 29.762 -0.279 0.000 1.497 121 H HN 0.017 nan 8.280 nan 0.000 0.547 122 R N -0.351 120.176 120.500 0.046 0.000 3.651 122 R HA -0.115 4.228 4.340 0.005 0.000 0.292 122 R C -1.167 175.199 176.300 0.111 0.000 1.161 122 R CA 0.227 56.363 56.100 0.061 0.000 0.787 122 R CB -2.806 27.507 30.300 0.022 0.000 1.249 122 R HN 0.148 nan 8.270 nan 0.000 0.476 123 V N 1.425 121.452 119.914 0.187 0.000 2.435 123 V HA 0.504 4.627 4.120 0.005 0.000 0.290 123 V C 0.561 176.946 176.094 0.484 0.000 1.030 123 V CA -0.785 61.670 62.300 0.257 0.000 0.881 123 V CB 1.990 33.947 31.823 0.223 0.000 0.983 123 V HN 0.030 nan 8.190 nan 0.000 0.445 124 L N 3.208 124.650 121.223 0.365 0.000 2.334 124 L HA 0.538 4.881 4.340 0.005 0.000 0.270 124 L C 1.100 177.954 176.870 -0.027 0.000 1.018 124 L CA -0.194 54.837 54.840 0.317 0.000 0.811 124 L CB 1.032 43.204 42.059 0.189 0.000 1.271 124 L HN 0.661 nan 8.230 nan 0.000 0.443 125 H N 1.146 119.912 119.070 -0.506 0.000 2.337 125 H HA 0.142 4.701 4.556 0.004 0.000 0.311 125 H C 1.247 176.422 175.328 -0.255 0.000 1.054 125 H CA 1.524 57.077 56.048 -0.825 0.000 1.385 125 H CB 0.595 29.685 29.762 -1.120 0.000 1.437 125 H HN 0.572 nan 8.280 nan 0.000 0.553 126 R N -0.310 120.271 120.500 0.136 0.000 3.590 126 R HA -0.179 4.164 4.340 0.005 0.000 0.463 126 R C -0.675 175.720 176.300 0.157 0.000 0.657 126 R CA 1.489 57.672 56.100 0.139 0.000 1.512 126 R CB -1.448 28.935 30.300 0.138 0.000 2.154 126 R HN 0.443 nan 8.270 nan 0.000 0.409 127 D N 0.495 121.093 120.400 0.329 0.000 2.952 127 D HA 0.286 4.929 4.640 0.005 0.000 0.373 127 D C -0.325 175.943 176.300 -0.054 0.000 1.360 127 D CA -0.209 53.893 54.000 0.169 0.000 0.788 127 D CB 0.228 41.131 40.800 0.172 0.000 1.192 127 D HN 0.183 nan 8.370 nan 0.000 0.462 128 L N 1.618 122.656 121.223 -0.309 0.000 2.456 128 L HA 0.243 4.586 4.340 0.005 0.000 0.272 128 L C 0.675 177.328 176.870 -0.362 0.000 1.189 128 L CA 0.527 55.060 54.840 -0.512 0.000 0.846 128 L CB 0.409 42.236 42.059 -0.388 0.000 1.111 128 L HN 0.159 nan 8.230 nan 0.000 0.475 129 K N 1.723 121.855 120.400 -0.448 0.000 2.642 129 K HA 0.352 4.675 4.320 0.005 0.000 0.290 129 K C -2.862 173.469 176.600 -0.448 0.000 1.006 129 K CA -1.565 54.318 56.287 -0.673 0.000 0.869 129 K CB 1.267 33.529 32.500 -0.396 0.000 1.499 129 K HN -0.055 nan 8.250 nan 0.000 0.403 130 P HA -0.224 nan 4.420 nan 0.000 0.217 130 P C 1.268 178.486 177.300 -0.137 0.000 1.148 130 P CA 1.446 64.431 63.100 -0.192 0.000 0.828 130 P CB 0.218 31.874 31.700 -0.073 0.000 0.783 131 Q N 0.764 120.484 119.800 -0.132 0.000 2.364 131 Q HA -0.135 4.208 4.340 0.005 0.000 0.207 131 Q C 0.786 176.718 176.000 -0.114 0.000 0.970 131 Q CA 1.489 57.231 55.803 -0.102 0.000 0.888 131 Q CB -0.943 27.743 28.738 -0.087 0.000 0.951 131 Q HN 0.291 nan 8.270 nan 0.000 0.469 132 N N -0.958 117.660 118.700 -0.136 0.000 2.234 132 N HA 0.145 4.888 4.740 0.005 0.000 0.227 132 N C -0.917 174.513 175.510 -0.134 0.000 1.151 132 N CA -0.046 52.933 53.050 -0.117 0.000 0.865 132 N CB 0.183 38.637 38.487 -0.056 0.000 1.066 132 N HN 0.136 nan 8.380 nan 0.000 0.515 133 L N 1.166 122.296 121.223 -0.155 0.000 2.276 133 L HA 0.488 4.831 4.340 0.005 0.000 0.286 133 L C -0.563 176.197 176.870 -0.183 0.000 1.024 133 L CA -0.673 54.067 54.840 -0.167 0.000 0.826 133 L CB 1.246 43.199 42.059 -0.177 0.000 1.211 133 L HN 0.023 nan 8.230 nan 0.000 0.422 134 L N 5.270 126.377 121.223 -0.192 0.000 2.334 134 L HA 0.668 5.011 4.340 0.005 0.000 0.276 134 L C -0.159 176.565 176.870 -0.242 0.000 1.014 134 L CA -0.767 53.949 54.840 -0.207 0.000 0.815 134 L CB 2.113 44.050 42.059 -0.203 0.000 1.268 134 L HN 0.555 nan 8.230 nan 0.000 0.428 135 I N -0.335 120.089 120.570 -0.243 0.000 2.892 135 I HA 0.657 4.829 4.170 0.005 0.000 0.306 135 I C -1.059 174.963 176.117 -0.159 0.000 1.078 135 I CA -0.701 60.443 61.300 -0.260 0.000 1.032 135 I CB 2.247 40.019 38.000 -0.381 0.000 1.229 135 I HN 0.634 nan 8.210 nan 0.000 0.435 136 N N 0.682 119.316 118.700 -0.111 0.000 2.653 136 N HA 0.355 5.098 4.740 0.005 0.000 0.294 136 N C 0.545 176.025 175.510 -0.050 0.000 1.305 136 N CA -0.139 52.883 53.050 -0.046 0.000 0.827 136 N CB 0.734 39.217 38.487 -0.008 0.000 1.415 136 N HN 0.742 nan 8.380 nan 0.000 0.546 137 T N -3.259 111.273 114.554 -0.037 0.000 3.007 137 T HA -0.044 4.309 4.350 0.005 0.000 0.270 137 T C 0.542 175.232 174.700 -0.015 0.000 1.107 137 T CA 0.886 62.962 62.100 -0.040 0.000 1.118 137 T CB -0.319 68.517 68.868 -0.053 0.000 0.889 137 T HN 0.553 nan 8.240 nan 0.000 0.506 138 E N 1.165 121.362 120.200 -0.004 0.000 2.489 138 E HA 0.234 4.587 4.350 0.005 0.000 0.193 138 E C 1.687 178.300 176.600 0.022 0.000 1.057 138 E CA 0.551 56.955 56.400 0.007 0.000 0.866 138 E CB -0.179 29.525 29.700 0.007 0.000 0.916 138 E HN 0.733 nan 8.360 nan 0.000 0.500 139 G N 1.114 109.935 108.800 0.036 0.000 2.157 139 G HA2 -0.255 3.708 3.960 0.005 0.000 0.239 139 G HA3 -0.255 3.708 3.960 0.005 0.000 0.239 139 G C 0.464 175.460 174.900 0.159 0.000 0.982 139 G CA 0.090 45.243 45.100 0.089 0.000 0.650 139 G HN 0.547 nan 8.290 nan 0.000 0.527 140 A N -0.380 122.484 122.820 0.073 0.000 2.302 140 A HA 0.852 5.175 4.320 0.005 0.000 0.285 140 A C 0.027 177.578 177.584 -0.056 0.000 1.105 140 A CA 0.159 52.217 52.037 0.035 0.000 0.816 140 A CB 0.984 19.977 19.000 -0.011 0.000 1.067 140 A HN 1.413 nan 8.150 nan 0.000 0.489 141 I N 0.160 120.659 120.570 -0.118 0.000 2.686 141 I HA 0.551 4.724 4.170 0.005 0.000 0.295 141 I C -0.977 175.046 176.117 -0.157 0.000 1.114 141 I CA -0.597 60.533 61.300 -0.284 0.000 1.038 141 I CB 1.873 39.509 38.000 -0.607 0.000 1.238 141 I HN 0.724 nan 8.210 nan 0.000 0.420 142 K N 6.651 126.960 120.400 -0.152 0.000 2.477 142 K HA 0.534 4.857 4.320 0.005 0.000 0.255 142 K C -1.696 174.866 176.600 -0.063 0.000 0.952 142 K CA -0.858 55.382 56.287 -0.079 0.000 0.826 142 K CB 2.588 35.050 32.500 -0.063 0.000 1.331 142 K HN 0.394 nan 8.250 nan 0.000 0.437 143 L N 2.012 123.244 121.223 0.015 0.000 2.265 143 L HA 0.412 4.755 4.340 0.005 0.000 0.288 143 L C 0.004 176.947 176.870 0.123 0.000 1.058 143 L CA -0.204 54.693 54.840 0.095 0.000 0.809 143 L CB 1.346 43.580 42.059 0.292 0.000 1.179 143 L HN 0.706 nan 8.230 nan 0.000 0.429 144 A N 1.733 124.585 122.820 0.053 0.000 2.306 144 A HA 0.607 4.930 4.320 0.005 0.000 0.330 144 A C 0.133 177.766 177.584 0.082 0.000 1.146 144 A CA -0.395 51.617 52.037 -0.041 0.000 0.827 144 A CB 0.545 19.439 19.000 -0.176 0.000 1.178 144 A HN 0.841 nan 8.150 nan 0.000 0.490 145 D N -1.343 119.013 120.400 -0.074 0.000 3.041 145 D HA -0.163 4.480 4.640 0.005 0.000 0.220 145 D C -0.398 175.802 176.300 -0.166 0.000 1.157 145 D CA 1.161 55.143 54.000 -0.030 0.000 0.876 145 D CB -1.954 38.863 40.800 0.028 0.000 1.107 145 D HN 0.439 nan 8.370 nan 0.000 0.422 146 F N 0.774 120.656 119.950 -0.113 0.000 2.608 146 F HA 0.344 4.874 4.527 0.005 0.000 0.380 146 F C 1.936 177.644 175.800 -0.154 0.000 1.083 146 F CA 2.093 59.991 58.000 -0.170 0.000 1.266 146 F CB 0.599 39.642 39.000 0.073 0.000 1.076 146 F HN 0.211 nan 8.300 nan 0.000 0.574 147 G N 4.245 112.981 108.800 -0.108 0.000 2.234 147 G HA2 -0.316 3.647 3.960 0.005 0.000 0.260 147 G HA3 -0.316 3.647 3.960 0.005 0.000 0.260 147 G C 1.099 175.898 174.900 -0.168 0.000 0.987 147 G CA 0.403 45.491 45.100 -0.020 0.000 0.625 147 G HN 0.643 nan 8.290 nan 0.000 0.532 148 L N 0.233 121.331 121.223 -0.207 0.000 2.141 148 L HA 0.080 4.423 4.340 0.005 0.000 0.209 148 L C 3.291 180.007 176.870 -0.257 0.000 1.094 148 L CA 1.615 56.268 54.840 -0.311 0.000 0.763 148 L CB -0.737 41.304 42.059 -0.029 0.000 0.908 148 L HN 0.434 nan 8.230 nan 0.000 0.437 149 A N 0.638 123.412 122.820 -0.077 0.000 1.908 149 A HA -0.264 4.059 4.320 0.005 0.000 0.218 149 A C 2.439 180.020 177.584 -0.005 0.000 1.181 149 A CA 1.956 54.024 52.037 0.051 0.000 0.627 149 A CB -0.561 18.477 19.000 0.063 0.000 0.818 149 A HN 0.382 nan 8.150 nan 0.000 0.445 150 R N -0.462 119.999 120.500 -0.065 0.000 2.115 150 R HA -0.011 4.332 4.340 0.005 0.000 0.230 150 R C 2.150 178.369 176.300 -0.136 0.000 1.111 150 R CA 1.412 57.477 56.100 -0.057 0.000 0.976 150 R CB -0.370 29.905 30.300 -0.043 0.000 0.870 150 R HN 0.412 nan 8.270 nan 0.000 0.445 151 A N -0.273 122.348 122.820 -0.330 0.000 1.929 151 A HA -0.020 4.303 4.320 0.005 0.000 0.216 151 A C 1.214 178.573 177.584 -0.375 0.000 1.176 151 A CA 0.921 52.642 52.037 -0.527 0.000 0.628 151 A CB -0.116 18.266 19.000 -1.031 0.000 0.816 151 A HN 0.408 nan 8.150 nan 0.000 0.444 152 F N -1.564 118.303 119.950 -0.138 0.000 2.784 152 F HA 0.466 4.996 4.527 0.006 0.000 0.323 152 F C 1.284 177.094 175.800 0.017 0.000 1.085 152 F CA -0.176 57.731 58.000 -0.154 0.000 1.196 152 F CB -0.361 38.335 39.000 -0.506 0.000 1.053 152 F HN 0.427 nan 8.300 nan 0.000 0.578 153 G N 0.634 109.557 108.800 0.205 0.000 2.756 153 G HA2 0.002 3.965 3.960 0.005 0.000 0.678 153 G HA3 0.002 3.965 3.960 0.005 0.000 0.678 153 G C -1.359 173.713 174.900 0.288 0.000 1.349 153 G CA -0.762 44.462 45.100 0.206 0.000 0.847 153 G HN 0.077 nan 8.290 nan 0.000 0.548 154 V N 3.306 123.337 119.914 0.195 0.000 2.326 154 V HA 0.560 4.683 4.120 0.005 0.000 0.281 154 V C -1.029 175.123 176.094 0.096 0.000 1.015 154 V CA -0.585 61.803 62.300 0.146 0.000 0.823 154 V CB 1.162 33.047 31.823 0.105 0.000 1.009 154 V HN 0.897 nan 8.190 nan 0.000 0.436 155 P HA 0.335 nan 4.420 nan 0.000 0.276 155 P C 0.916 178.225 177.300 0.015 0.000 1.261 155 P CA -0.300 62.830 63.100 0.049 0.000 0.800 155 P CB 1.676 33.402 31.700 0.042 0.000 1.066 156 V N -0.494 119.430 119.914 0.016 0.000 2.453 156 V HA -0.034 4.088 4.120 0.005 0.000 0.247 156 V C 1.181 177.268 176.094 -0.011 0.000 1.048 156 V CA 1.498 63.800 62.300 0.003 0.000 1.049 156 V CB -0.666 31.163 31.823 0.010 0.000 0.672 156 V HN 0.520 nan 8.190 nan 0.000 0.457 157 R N 0.042 120.538 120.500 -0.008 0.000 2.807 157 R HA 0.485 4.827 4.340 0.005 0.000 0.276 157 R C 0.031 176.299 176.300 -0.054 0.000 0.979 157 R CA -0.170 55.915 56.100 -0.024 0.000 0.928 157 R CB 1.207 31.518 30.300 0.017 0.000 1.191 157 R HN 0.352 nan 8.270 nan 0.000 0.471 158 T N -1.549 112.950 114.554 -0.092 0.000 2.732 158 T HA 0.042 4.395 4.350 0.005 0.000 0.287 158 T C 1.516 176.132 174.700 -0.140 0.000 0.993 158 T CA -0.181 61.865 62.100 -0.090 0.000 0.966 158 T CB 0.143 68.963 68.868 -0.080 0.000 1.047 158 T HN 0.639 nan 8.240 nan 0.000 0.527 159 Y N -0.262 119.914 120.300 -0.207 0.000 2.315 159 Y HA 0.007 4.561 4.550 0.007 0.000 0.288 159 Y C 2.168 177.826 175.900 -0.402 0.000 1.154 159 Y CA 1.227 59.182 58.100 -0.241 0.000 1.229 159 Y CB -1.684 36.694 38.460 -0.137 0.000 0.980 159 Y HN 0.723 nan 8.280 nan 0.000 0.540 160 T N -3.807 110.081 114.554 -1.111 0.000 3.122 160 T HA 0.146 4.498 4.350 0.005 0.000 0.250 160 T C 0.304 174.712 174.700 -0.487 0.000 1.067 160 T CA 0.418 61.980 62.100 -0.896 0.000 0.966 160 T CB -0.617 67.759 68.868 -0.819 0.000 1.002 160 T HN 0.698 nan 8.240 nan 0.000 0.542 161 H N -0.796 118.150 119.070 -0.206 0.000 3.636 161 H HA -0.128 4.430 4.556 0.003 0.000 0.179 161 H C 0.231 175.493 175.328 -0.109 0.000 0.968 161 H CA 1.075 57.050 56.048 -0.120 0.000 1.220 161 H CB -1.672 28.032 29.762 -0.098 0.000 1.023 161 H HN 0.718 nan 8.280 nan 0.000 0.366 162 E N 1.905 122.053 120.200 -0.087 0.000 2.413 162 E HA 0.280 4.633 4.350 0.005 0.000 0.263 162 E C 0.143 176.701 176.600 -0.069 0.000 1.015 162 E CA -0.090 56.264 56.400 -0.077 0.000 0.916 162 E CB 0.823 30.457 29.700 -0.109 0.000 0.947 162 E HN 0.090 nan 8.360 nan 0.000 0.440 163 V N 4.966 124.842 119.914 -0.063 0.000 2.585 163 V HA -0.027 4.096 4.120 0.005 0.000 0.296 163 V C 0.147 176.182 176.094 -0.098 0.000 1.035 163 V CA -0.246 62.015 62.300 -0.066 0.000 1.084 163 V CB 1.152 32.939 31.823 -0.060 0.000 0.953 163 V HN 0.469 nan 8.190 nan 0.000 0.483 164 V N 5.077 124.941 119.914 -0.084 0.000 2.470 164 V HA 0.064 4.187 4.120 0.005 0.000 0.276 164 V C 0.917 176.945 176.094 -0.110 0.000 1.040 164 V CA 0.183 62.427 62.300 -0.094 0.000 1.008 164 V CB 1.128 32.909 31.823 -0.069 0.000 0.990 164 V HN 1.030 nan 8.190 nan 0.000 0.477 165 T N 5.552 120.004 114.554 -0.170 0.000 2.946 165 T HA 0.154 4.506 4.350 0.005 0.000 0.311 165 T C 0.924 175.563 174.700 -0.102 0.000 1.063 165 T CA 0.116 62.054 62.100 -0.270 0.000 1.139 165 T CB 0.115 68.692 68.868 -0.486 0.000 0.994 165 T HN 0.542 nan 8.240 nan 0.000 0.547 166 L N 3.699 124.891 121.223 -0.052 0.000 2.585 166 L HA 0.172 4.515 4.340 0.005 0.000 0.226 166 L C 1.617 178.598 176.870 0.185 0.000 1.113 166 L CA -0.292 54.595 54.840 0.079 0.000 0.876 166 L CB -0.089 42.021 42.059 0.086 0.000 1.072 166 L HN 0.692 nan 8.230 nan 0.000 0.468 167 W N -0.094 121.112 121.300 -0.157 0.000 2.364 167 W HA -0.164 4.499 4.660 0.005 0.000 0.281 167 W C 1.510 177.760 176.519 -0.448 0.000 1.219 167 W CA 0.528 57.638 57.345 -0.392 0.000 1.220 167 W CB -0.949 28.067 29.460 -0.741 0.000 1.127 167 W HN 0.221 nan 8.180 nan 0.000 0.556 168 Y N -0.818 119.705 120.300 0.372 0.000 2.555 168 Y HA 0.275 4.827 4.550 0.004 0.000 0.259 168 Y C 1.172 177.288 175.900 0.361 0.000 1.179 168 Y CA -0.830 57.479 58.100 0.348 0.000 1.230 168 Y CB -0.519 38.068 38.460 0.211 0.000 1.146 168 Y HN -0.304 nan 8.280 nan 0.000 0.526 169 R N 1.907 122.590 120.500 0.305 0.000 2.347 169 R HA 0.543 4.886 4.340 0.005 0.000 0.304 169 R C 0.204 176.437 176.300 -0.111 0.000 1.072 169 R CA -0.206 55.961 56.100 0.111 0.000 0.980 169 R CB 0.435 30.748 30.300 0.021 0.000 0.986 169 R HN 0.237 nan 8.270 nan 0.000 0.448 170 A N 6.374 128.999 122.820 -0.326 0.000 2.425 170 A HA 0.198 4.521 4.320 0.005 0.000 0.242 170 A C -1.575 175.623 177.584 -0.644 0.000 1.077 170 A CA -1.239 50.256 52.037 -0.904 0.000 0.781 170 A CB 0.155 18.891 19.000 -0.439 0.000 1.020 170 A HN 0.768 nan 8.150 nan 0.000 0.494 171 P HA -0.184 nan 4.420 nan 0.000 0.219 171 P C 1.038 178.405 177.300 0.112 0.000 1.150 171 P CA 1.472 64.453 63.100 -0.198 0.000 0.814 171 P CB 0.050 31.768 31.700 0.029 0.000 0.787 172 E N 0.751 121.050 120.200 0.165 0.000 2.153 172 E HA -0.141 4.212 4.350 0.005 0.000 0.194 172 E C 2.102 178.771 176.600 0.115 0.000 0.988 172 E CA 0.981 57.568 56.400 0.312 0.000 0.811 172 E CB -1.193 28.729 29.700 0.370 0.000 0.746 172 E HN 0.307 nan 8.360 nan 0.000 0.466 173 I N 0.966 121.497 120.570 -0.066 0.000 2.233 173 I HA -0.223 3.950 4.170 0.005 0.000 0.243 173 I C 2.675 178.765 176.117 -0.046 0.000 1.093 173 I CA 0.817 62.032 61.300 -0.140 0.000 1.380 173 I CB -0.277 37.512 38.000 -0.352 0.000 1.067 173 I HN 0.012 nan 8.210 nan 0.000 0.413 174 L N 0.285 121.476 121.223 -0.054 0.000 2.191 174 L HA -0.174 4.169 4.340 0.005 0.000 0.212 174 L C 2.104 178.996 176.870 0.037 0.000 1.103 174 L CA 1.121 55.942 54.840 -0.031 0.000 0.769 174 L CB -0.296 41.718 42.059 -0.076 0.000 0.908 174 L HN 0.293 nan 8.230 nan 0.000 0.438 175 L N -0.703 120.574 121.223 0.090 0.000 2.592 175 L HA 0.260 4.602 4.340 0.005 0.000 0.227 175 L C 1.027 177.952 176.870 0.092 0.000 1.127 175 L CA 0.039 54.959 54.840 0.133 0.000 0.884 175 L CB -0.529 41.623 42.059 0.155 0.000 1.065 175 L HN 0.379 nan 8.230 nan 0.000 0.457 179 Y N 1.991 122.233 120.300 -0.098 0.000 2.631 179 Y HA 0.274 4.827 4.550 0.005 0.000 0.361 179 Y C -0.251 175.555 175.900 -0.156 0.000 0.941 179 Y CA -1.667 56.312 58.100 -0.201 0.000 1.327 179 Y CB -0.719 37.687 38.460 -0.090 0.000 1.299 179 Y HN 0.057 nan 8.280 nan 0.000 0.578 180 Y N -0.812 119.559 120.300 0.119 0.000 2.459 180 Y HA 0.450 5.003 4.550 0.005 0.000 0.349 180 Y C 0.777 176.732 175.900 0.091 0.000 1.266 180 Y CA -0.994 57.167 58.100 0.102 0.000 1.483 180 Y CB 0.256 38.759 38.460 0.072 0.000 1.362 180 Y HN 0.184 nan 8.280 nan 0.000 0.628 181 S N -0.954 114.909 115.700 0.271 0.000 2.801 181 S HA 0.309 4.782 4.470 0.005 0.000 0.312 181 S C 1.038 175.695 174.600 0.094 0.000 1.112 181 S CA -0.243 58.036 58.200 0.132 0.000 0.943 181 S CB 0.764 64.015 63.200 0.085 0.000 1.269 181 S HN 0.975 nan 8.310 nan 0.000 0.558 182 T N -1.735 112.775 114.554 -0.073 0.000 2.897 182 T HA -0.057 4.296 4.350 0.005 0.000 0.271 182 T C 1.902 176.512 174.700 -0.150 0.000 1.084 182 T CA 1.250 63.132 62.100 -0.363 0.000 1.123 182 T CB -1.101 67.275 68.868 -0.820 0.000 0.865 182 T HN 0.966 nan 8.240 nan 0.000 0.496 183 A N 1.808 124.634 122.820 0.009 0.000 2.070 183 A HA 0.070 4.393 4.320 0.005 0.000 0.220 183 A C 2.677 180.365 177.584 0.173 0.000 1.159 183 A CA 1.583 53.685 52.037 0.108 0.000 0.656 183 A CB -1.082 17.982 19.000 0.107 0.000 0.800 183 A HN 0.862 nan 8.150 nan 0.000 0.453 184 V N -2.161 117.844 119.914 0.151 0.000 2.594 184 V HA -0.199 3.924 4.120 0.005 0.000 0.253 184 V C 1.578 177.807 176.094 0.226 0.000 1.069 184 V CA 2.370 64.760 62.300 0.150 0.000 1.082 184 V CB -0.722 31.128 31.823 0.045 0.000 0.680 184 V HN 0.406 nan 8.190 nan 0.000 0.469 185 D N 0.454 120.997 120.400 0.239 0.000 2.194 185 D HA 0.021 4.664 4.640 0.005 0.000 0.204 185 D C 2.224 178.683 176.300 0.265 0.000 0.964 185 D CA 1.132 55.288 54.000 0.261 0.000 0.846 185 D CB 0.000 41.029 40.800 0.381 0.000 0.962 185 D HN 0.417 nan 8.370 nan 0.000 0.490 186 I N 0.516 121.260 120.570 0.290 0.000 2.252 186 I HA -0.211 3.962 4.170 0.005 0.000 0.245 186 I C 2.380 178.637 176.117 0.233 0.000 1.102 186 I CA 0.733 62.176 61.300 0.238 0.000 1.385 186 I CB -0.893 37.241 38.000 0.223 0.000 1.064 186 I HN 0.264 nan 8.210 nan 0.000 0.414 187 W N 2.238 123.605 121.300 0.112 0.000 2.335 187 W HA -0.234 4.428 4.660 0.004 0.000 0.311 187 W C 2.579 179.189 176.519 0.151 0.000 1.213 187 W CA 1.936 59.350 57.345 0.115 0.000 1.274 187 W CB -0.373 29.144 29.460 0.096 0.000 1.148 187 W HN 0.095 nan 8.180 nan 0.000 0.498 188 S N 1.310 117.258 115.700 0.413 0.000 2.359 188 S HA -0.250 4.223 4.470 0.005 0.000 0.224 188 S C 1.721 176.424 174.600 0.172 0.000 1.035 188 S CA 1.667 60.068 58.200 0.334 0.000 1.018 188 S CB -0.975 62.369 63.200 0.240 0.000 0.876 188 S HN 0.252 nan 8.310 nan 0.000 0.448 189 L N 2.093 123.386 121.223 0.118 0.000 2.131 189 L HA 0.048 4.391 4.340 0.005 0.000 0.210 189 L C 2.224 179.155 176.870 0.101 0.000 1.092 189 L CA 1.776 56.665 54.840 0.082 0.000 0.759 189 L CB -1.298 40.806 42.059 0.075 0.000 0.903 189 L HN 0.310 nan 8.230 nan 0.000 0.435 190 G N -1.387 107.442 108.800 0.048 0.000 2.418 190 G HA2 -0.268 3.695 3.960 0.005 0.000 0.217 190 G HA3 -0.268 3.695 3.960 0.005 0.000 0.217 190 G C 1.599 176.464 174.900 -0.059 0.000 1.158 190 G CA 0.978 46.084 45.100 0.010 0.000 0.771 190 G HN 0.522 nan 8.290 nan 0.000 0.545 191 C N 0.318 119.558 119.300 -0.101 0.000 2.425 191 C HA 0.052 4.515 4.460 0.005 0.000 0.277 191 C C 2.826 177.872 174.990 0.093 0.000 1.280 191 C CA 0.431 59.412 59.018 -0.061 0.000 1.744 191 C CB -0.937 26.882 27.740 0.132 0.000 1.989 191 C HN 0.472 nan 8.230 nan 0.000 0.491 192 I N -0.017 120.661 120.570 0.181 0.000 2.315 192 I HA -0.163 4.010 4.170 0.005 0.000 0.248 192 I C 2.428 178.658 176.117 0.188 0.000 1.117 192 I CA 1.288 62.688 61.300 0.166 0.000 1.404 192 I CB -0.541 37.487 38.000 0.047 0.000 1.071 192 I HN 0.243 nan 8.210 nan 0.000 0.419 193 F N 2.387 122.339 119.950 0.003 0.000 2.069 193 F HA -0.260 4.269 4.527 0.004 0.000 0.298 193 F C 2.472 178.240 175.800 -0.054 0.000 1.113 193 F CA 1.419 59.419 58.000 0.000 0.000 1.214 193 F CB -0.890 38.095 39.000 -0.025 0.000 0.978 193 F HN 0.031 nan 8.300 nan 0.000 0.474 194 A N -0.146 122.537 122.820 -0.228 0.000 1.940 194 A HA -0.259 4.064 4.320 0.005 0.000 0.219 194 A C 2.290 179.735 177.584 -0.231 0.000 1.176 194 A CA 1.834 53.630 52.037 -0.402 0.000 0.631 194 A CB -1.064 17.653 19.000 -0.472 0.000 0.814 194 A HN 0.609 nan 8.150 nan 0.000 0.446 195 E N -0.727 119.412 120.200 -0.102 0.000 2.106 195 E HA -0.145 4.208 4.350 0.005 0.000 0.192 195 E C 2.027 178.632 176.600 0.007 0.000 0.984 195 E CA 1.086 57.462 56.400 -0.040 0.000 0.806 195 E CB -0.186 29.557 29.700 0.073 0.000 0.750 195 E HN 0.661 nan 8.360 nan 0.000 0.458 196 M N -0.009 119.634 119.600 0.071 0.000 2.175 196 M HA -0.146 4.336 4.480 0.005 0.000 0.264 196 M C 2.272 178.603 176.300 0.052 0.000 1.063 196 M CA 0.970 56.337 55.300 0.110 0.000 1.119 196 M CB 0.029 32.762 32.600 0.222 0.000 1.377 196 M HN 0.094 nan 8.290 nan 0.000 0.415 197 V N 0.183 120.094 119.914 -0.006 0.000 2.307 197 V HA -0.211 3.912 4.120 0.005 0.000 0.245 197 V C 2.537 178.580 176.094 -0.085 0.000 1.045 197 V CA 2.331 64.596 62.300 -0.057 0.000 1.024 197 V CB -0.982 30.729 31.823 -0.185 0.000 0.651 197 V HN 0.628 nan 8.190 nan 0.000 0.449 198 T N -3.100 111.380 114.554 -0.123 0.000 3.057 198 T HA 0.048 4.401 4.350 0.005 0.000 0.254 198 T C 1.058 175.702 174.700 -0.094 0.000 1.094 198 T CA 0.289 62.313 62.100 -0.126 0.000 1.088 198 T CB -0.058 68.703 68.868 -0.179 0.000 0.934 198 T HN 0.500 nan 8.240 nan 0.000 0.497 199 R N -0.232 120.227 120.500 -0.069 0.000 3.774 199 R HA -0.117 4.226 4.340 0.005 0.000 0.320 199 R C 0.024 176.291 176.300 -0.056 0.000 1.175 199 R CA 0.760 56.831 56.100 -0.048 0.000 0.849 199 R CB -2.113 28.159 30.300 -0.046 0.000 1.365 199 R HN 0.607 nan 8.270 nan 0.000 0.502 200 R N 0.097 120.547 120.500 -0.085 0.000 2.643 200 R HA 0.629 4.972 4.340 0.005 0.000 0.269 200 R C -1.095 175.115 176.300 -0.149 0.000 1.037 200 R CA 0.038 56.072 56.100 -0.110 0.000 0.894 200 R CB 1.553 31.766 30.300 -0.144 0.000 1.238 200 R HN 0.162 nan 8.270 nan 0.000 0.459 201 A N 3.157 125.868 122.820 -0.182 0.000 2.498 201 A HA 0.101 4.423 4.320 0.005 0.000 0.239 201 A C 0.766 178.109 177.584 -0.402 0.000 1.068 201 A CA -0.264 51.617 52.037 -0.259 0.000 0.766 201 A CB 0.338 19.039 19.000 -0.497 0.000 1.003 201 A HN 0.758 nan 8.150 nan 0.000 0.497 202 L N 1.870 122.817 121.223 -0.459 0.000 2.023 202 L HA 0.178 4.521 4.340 0.005 0.000 0.205 202 L C 0.097 176.488 176.870 -0.799 0.000 1.073 202 L CA 1.879 56.278 54.840 -0.734 0.000 0.745 202 L CB -0.268 41.203 42.059 -0.980 0.000 0.900 202 L HN 0.591 nan 8.230 nan 0.000 0.435 203 F N 1.145 120.882 119.950 -0.355 0.000 2.660 203 F HA 0.408 4.938 4.527 0.004 0.000 0.352 203 F C -2.149 173.295 175.800 -0.593 0.000 1.257 203 F CA -2.900 54.892 58.000 -0.345 0.000 1.200 203 F CB 0.301 39.205 39.000 -0.160 0.000 1.473 203 F HN 0.024 nan 8.300 nan 0.000 0.561 204 P HA 0.154 nan 4.420 nan 0.000 0.225 204 P C 0.640 177.521 177.300 -0.699 0.000 1.813 204 P CA 0.199 62.329 63.100 -1.618 0.000 1.013 204 P CB 0.346 31.127 31.700 -1.531 0.000 1.961 205 G N 2.106 110.749 108.800 -0.262 0.000 2.544 205 G HA2 0.154 4.117 3.960 0.005 0.000 0.242 205 G HA3 0.154 4.117 3.960 0.005 0.000 0.242 205 G C 0.402 175.419 174.900 0.195 0.000 1.247 205 G CA -0.334 44.766 45.100 0.001 0.000 0.840 205 G HN 0.347 nan 8.290 nan 0.000 0.578 206 D N -1.780 118.676 120.400 0.092 0.000 2.535 206 D HA 0.189 4.832 4.640 0.005 0.000 0.229 206 D C 0.459 176.782 176.300 0.037 0.000 1.238 206 D CA 0.161 54.227 54.000 0.111 0.000 0.824 206 D CB 0.071 40.928 40.800 0.095 0.000 1.045 206 D HN 0.529 nan 8.370 nan 0.000 0.500 207 S N -1.708 113.992 115.700 -0.000 0.000 2.595 207 S HA 0.241 4.714 4.470 0.005 0.000 0.270 207 S C 0.429 174.981 174.600 -0.080 0.000 1.145 207 S CA -0.813 57.363 58.200 -0.039 0.000 0.825 207 S CB 1.304 64.469 63.200 -0.059 0.000 1.107 207 S HN -0.131 nan 8.310 nan 0.000 0.461 208 E N -0.099 120.045 120.200 -0.093 0.000 2.110 208 E HA -0.115 4.238 4.350 0.005 0.000 0.193 208 E C 1.517 177.975 176.600 -0.237 0.000 0.988 208 E CA 1.392 57.716 56.400 -0.128 0.000 0.804 208 E CB -0.240 29.403 29.700 -0.095 0.000 0.745 208 E HN 0.549 nan 8.360 nan 0.000 0.458 209 I N 1.494 121.887 120.570 -0.296 0.000 2.439 209 I HA -0.192 3.981 4.170 0.005 0.000 0.251 209 I C 1.830 177.563 176.117 -0.640 0.000 1.139 209 I CA 1.353 62.312 61.300 -0.567 0.000 1.438 209 I CB -0.046 37.611 38.000 -0.571 0.000 1.085 209 I HN -0.043 nan 8.210 nan 0.000 0.427 210 D N -0.734 119.460 120.400 -0.343 0.000 2.144 210 D HA -0.254 4.389 4.640 0.005 0.000 0.200 210 D C 2.136 178.303 176.300 -0.223 0.000 0.978 210 D CA 0.995 54.860 54.000 -0.226 0.000 0.833 210 D CB 0.013 40.746 40.800 -0.111 0.000 0.961 210 D HN 0.282 nan 8.370 nan 0.000 0.470 211 Q N 0.057 119.731 119.800 -0.209 0.000 2.020 211 Q HA -0.083 4.260 4.340 0.005 0.000 0.202 211 Q C 2.163 177.963 176.000 -0.333 0.000 0.982 211 Q CA 1.396 57.087 55.803 -0.187 0.000 0.838 211 Q CB -0.461 28.213 28.738 -0.108 0.000 0.899 211 Q HN 0.403 nan 8.270 nan 0.000 0.423 212 L N -0.718 120.227 121.223 -0.462 0.000 1.989 212 L HA -0.171 4.171 4.340 0.005 0.000 0.211 212 L C 2.173 178.513 176.870 -0.884 0.000 1.071 212 L CA 1.061 55.442 54.840 -0.766 0.000 0.749 212 L CB -0.521 40.994 42.059 -0.905 0.000 0.890 212 L HN 0.267 nan 8.230 nan 0.000 0.431 213 F N 0.251 119.746 119.950 -0.758 0.000 2.269 213 F HA -0.146 4.384 4.527 0.005 0.000 0.301 213 F C 2.669 178.128 175.800 -0.568 0.000 1.082 213 F CA 1.011 58.657 58.000 -0.591 0.000 1.360 213 F CB -0.947 37.886 39.000 -0.279 0.000 1.041 213 F HN 0.044 nan 8.300 nan 0.000 0.512 214 R N 0.034 120.376 120.500 -0.263 0.000 2.075 214 R HA -0.099 4.244 4.340 0.005 0.000 0.232 214 R C 2.288 178.413 176.300 -0.292 0.000 1.126 214 R CA 1.247 57.212 56.100 -0.224 0.000 0.963 214 R CB -0.442 29.790 30.300 -0.113 0.000 0.858 214 R HN 0.245 nan 8.270 nan 0.000 0.435 215 I N 0.152 120.392 120.570 -0.550 0.000 2.179 215 I HA -0.284 3.889 4.170 0.005 0.000 0.242 215 I C 1.768 177.913 176.117 0.047 0.000 1.088 215 I CA 1.217 62.114 61.300 -0.672 0.000 1.357 215 I CB -0.254 37.476 38.000 -0.450 0.000 1.051 215 I HN 0.047 nan 8.210 nan 0.000 0.409 216 F N 1.162 121.108 119.950 -0.007 0.000 2.171 216 F HA -0.140 4.390 4.527 0.006 0.000 0.300 216 F C 2.579 178.399 175.800 0.033 0.000 1.090 216 F CA 1.171 59.265 58.000 0.156 0.000 1.293 216 F CB -1.246 37.909 39.000 0.258 0.000 1.013 216 F HN -0.012 nan 8.300 nan 0.000 0.486 217 R N -0.854 119.557 120.500 -0.147 0.000 2.237 217 R HA -0.050 4.293 4.340 0.005 0.000 0.219 217 R C 1.867 178.129 176.300 -0.064 0.000 1.080 217 R CA 1.451 57.317 56.100 -0.390 0.000 0.995 217 R CB -0.399 29.412 30.300 -0.816 0.000 0.875 217 R HN 0.185 nan 8.270 nan 0.000 0.462 218 T N -0.190 114.409 114.554 0.074 0.000 3.045 218 T HA 0.163 4.515 4.350 0.005 0.000 0.239 218 T C 1.360 176.188 174.700 0.213 0.000 1.008 218 T CA 0.459 62.645 62.100 0.144 0.000 1.143 218 T CB 0.302 69.332 68.868 0.269 0.000 0.894 218 T HN 0.067 nan 8.240 nan 0.000 0.451 219 L N 0.711 122.105 121.223 0.285 0.000 2.607 219 L HA 0.408 4.751 4.340 0.005 0.000 0.228 219 L C 1.085 178.203 176.870 0.415 0.000 1.123 219 L CA -0.264 54.773 54.840 0.328 0.000 0.890 219 L CB -0.281 41.901 42.059 0.205 0.000 1.103 219 L HN 0.416 nan 8.230 nan 0.000 0.468 220 G N 0.266 109.300 108.800 0.389 0.000 2.719 220 G HA2 -0.193 3.770 3.960 0.005 0.000 0.686 220 G HA3 -0.193 3.770 3.960 0.005 0.000 0.686 220 G C -0.269 174.811 174.900 0.301 0.000 1.201 220 G CA -0.855 44.452 45.100 0.344 0.000 0.768 220 G HN -0.058 nan 8.290 nan 0.000 0.629 221 T N 4.753 119.382 114.554 0.125 0.000 2.853 221 T HA 0.466 4.818 4.350 0.005 0.000 0.298 221 T C -1.304 173.204 174.700 -0.319 0.000 0.978 221 T CA 0.224 62.142 62.100 -0.302 0.000 1.152 221 T CB 1.072 69.812 68.868 -0.213 0.000 0.914 221 T HN 0.639 nan 8.240 nan 0.000 0.539 222 P HA 0.297 nan 4.420 nan 0.000 0.271 222 P C -0.895 176.278 177.300 -0.211 0.000 1.218 222 P CA -0.324 62.488 63.100 -0.480 0.000 0.780 222 P CB 0.786 32.029 31.700 -0.762 0.000 0.901 223 D N -0.356 119.979 120.400 -0.108 0.000 2.744 223 D HA 0.143 4.786 4.640 0.005 0.000 0.304 223 D C 0.678 176.932 176.300 -0.077 0.000 1.179 223 D CA -0.558 53.384 54.000 -0.096 0.000 1.024 223 D CB 0.138 40.911 40.800 -0.044 0.000 1.453 223 D HN 0.096 nan 8.370 nan 0.000 0.529 224 E N -0.451 119.692 120.200 -0.095 0.000 2.268 224 E HA -0.028 4.325 4.350 0.005 0.000 0.195 224 E C 1.926 178.528 176.600 0.003 0.000 0.995 224 E CA 0.519 56.878 56.400 -0.069 0.000 0.836 224 E CB -0.037 29.611 29.700 -0.087 0.000 0.763 224 E HN 0.351 nan 8.360 nan 0.000 0.491 225 V N 1.107 121.031 119.914 0.016 0.000 2.283 225 V HA -0.194 3.929 4.120 0.005 0.000 0.243 225 V C 2.587 178.725 176.094 0.073 0.000 1.039 225 V CA 1.799 64.121 62.300 0.037 0.000 1.016 225 V CB -0.617 31.226 31.823 0.034 0.000 0.650 225 V HN 0.237 nan 8.190 nan 0.000 0.449 226 V N -4.576 115.402 119.914 0.108 0.000 2.951 226 V HA 0.048 4.171 4.120 0.005 0.000 0.255 226 V C 0.749 176.989 176.094 0.244 0.000 1.088 226 V CA 0.524 62.919 62.300 0.159 0.000 1.109 226 V CB -0.036 31.919 31.823 0.219 0.000 0.724 226 V HN 0.601 nan 8.190 nan 0.000 0.471 227 W N 2.146 123.443 121.300 -0.005 0.000 2.258 227 W HA 0.591 5.254 4.660 0.004 0.000 0.287 227 W C -3.401 173.092 176.519 -0.043 0.000 1.024 227 W CA -3.308 54.035 57.345 -0.003 0.000 1.377 227 W CB 0.883 30.333 29.460 -0.017 0.000 1.351 227 W HN 0.097 nan 8.180 nan 0.000 0.334 228 P HA 0.229 nan 4.420 nan 0.000 0.263 228 P C 0.865 178.192 177.300 0.044 0.000 1.195 228 P CA 2.473 65.630 63.100 0.095 0.000 0.762 228 P CB 0.794 32.552 31.700 0.096 0.000 0.799 229 G N 2.047 110.782 108.800 -0.109 0.000 2.213 229 G HA2 -0.309 3.654 3.960 0.005 0.000 0.236 229 G HA3 -0.309 3.654 3.960 0.005 0.000 0.236 229 G C 1.044 175.697 174.900 -0.412 0.000 0.991 229 G CA 0.151 45.142 45.100 -0.181 0.000 0.629 229 G HN 0.498 nan 8.290 nan 0.000 0.517 230 V N 1.986 121.492 119.914 -0.680 0.000 2.392 230 V HA -0.118 4.005 4.120 0.005 0.000 0.249 230 V C 3.024 178.581 176.094 -0.894 0.000 1.059 230 V CA 3.893 65.565 62.300 -1.048 0.000 1.051 230 V CB -0.553 30.522 31.823 -1.247 0.000 0.658 230 V HN 1.126 nan 8.190 nan 0.000 0.455 231 T N -3.420 110.602 114.554 -0.886 0.000 3.113 231 T HA -0.040 4.313 4.350 0.005 0.000 0.263 231 T C 1.518 175.892 174.700 -0.543 0.000 1.143 231 T CA 1.316 62.711 62.100 -1.175 0.000 1.090 231 T CB -0.208 68.178 68.868 -0.803 0.000 0.922 231 T HN 0.441 nan 8.240 nan 0.000 0.521 232 S N 0.841 116.323 115.700 -0.364 0.000 2.557 232 S HA 0.397 4.870 4.470 0.005 0.000 0.223 232 S C 0.617 175.141 174.600 -0.128 0.000 0.969 232 S CA -0.409 57.681 58.200 -0.182 0.000 0.927 232 S CB -0.192 62.924 63.200 -0.140 0.000 0.806 232 S HN 0.471 nan 8.310 nan 0.000 0.489 233 M N 1.866 121.367 119.600 -0.164 0.000 2.243 233 M HA 0.186 4.669 4.480 0.005 0.000 0.341 233 M C -1.681 174.625 176.300 0.009 0.000 1.130 233 M CA -1.883 53.374 55.300 -0.072 0.000 1.162 233 M CB -0.358 32.187 32.600 -0.091 0.000 1.497 233 M HN -0.167 nan 8.290 nan 0.000 0.456 234 P HA -0.190 nan 4.420 nan 0.000 0.217 234 P C 0.285 177.604 177.300 0.033 0.000 1.158 234 P CA 1.600 64.710 63.100 0.017 0.000 0.887 234 P CB 0.169 31.876 31.700 0.011 0.000 0.792 235 D N -3.474 116.965 120.400 0.065 0.000 2.368 235 D HA 0.034 4.677 4.640 0.005 0.000 0.218 235 D C 0.165 176.536 176.300 0.119 0.000 1.112 235 D CA -0.248 53.800 54.000 0.080 0.000 0.834 235 D CB -0.391 40.465 40.800 0.094 0.000 0.953 235 D HN 0.228 nan 8.370 nan 0.000 0.505 236 Y N 2.370 122.655 120.300 -0.024 0.000 2.425 236 Y HA 0.136 4.689 4.550 0.005 0.000 0.331 236 Y C -0.039 175.594 175.900 -0.445 0.000 1.157 236 Y CA -0.037 57.985 58.100 -0.130 0.000 1.372 236 Y CB 0.511 38.893 38.460 -0.129 0.000 1.253 236 Y HN -0.368 nan 8.280 nan 0.000 0.536 237 K N 7.615 126.873 120.400 -1.903 0.000 2.345 237 K HA 0.273 4.596 4.320 0.005 0.000 0.255 237 K C -2.406 173.363 176.600 -1.385 0.000 0.934 237 K CA -1.990 53.532 56.287 -1.275 0.000 0.801 237 K CB 1.662 33.611 32.500 -0.918 0.000 1.137 237 K HN 0.383 nan 8.250 nan 0.000 0.424 238 P HA -0.141 nan 4.420 nan 0.000 0.222 238 P C 0.902 178.053 177.300 -0.250 0.000 1.147 238 P CA 1.143 64.088 63.100 -0.258 0.000 0.790 238 P CB 0.265 31.920 31.700 -0.074 0.000 0.780 239 S N -2.589 112.942 115.700 -0.281 0.000 2.603 239 S HA 0.034 4.507 4.470 0.005 0.000 0.220 239 S C 0.574 175.156 174.600 -0.030 0.000 0.967 239 S CA -0.278 57.839 58.200 -0.137 0.000 0.920 239 S CB -1.076 62.069 63.200 -0.092 0.000 0.773 239 S HN -0.153 nan 8.310 nan 0.000 0.529 240 F N 3.515 123.384 119.950 -0.136 0.000 2.602 240 F HA 0.342 4.872 4.527 0.005 0.000 0.367 240 F C -2.071 173.565 175.800 -0.273 0.000 1.126 240 F CA -2.591 55.366 58.000 -0.072 0.000 1.321 240 F CB -0.606 38.395 39.000 0.002 0.000 1.094 240 F HN 0.049 nan 8.300 nan 0.000 0.594 241 P HA 0.048 nan 4.420 nan 0.000 0.271 241 P C -0.799 176.080 177.300 -0.702 0.000 1.218 241 P CA -0.191 62.461 63.100 -0.748 0.000 0.780 241 P CB 0.514 31.321 31.700 -1.489 0.000 0.901 242 K N 2.610 122.676 120.400 -0.557 0.000 2.299 242 K HA 0.286 4.609 4.320 0.005 0.000 0.268 242 K C -0.561 175.858 176.600 -0.302 0.000 1.075 242 K CA -0.052 56.052 56.287 -0.304 0.000 0.936 242 K CB 0.257 32.657 32.500 -0.167 0.000 1.228 242 K HN 0.496 nan 8.250 nan 0.000 0.454 243 W N 1.115 122.402 121.300 -0.022 0.000 2.512 243 W HA 0.519 5.182 4.660 0.005 0.000 0.335 243 W C 0.411 176.954 176.519 0.039 0.000 1.088 243 W CA -1.154 56.199 57.345 0.013 0.000 1.236 243 W CB 1.479 30.963 29.460 0.040 0.000 1.307 243 W HN 0.436 nan 8.180 nan 0.000 0.567 244 A N 2.975 125.963 122.820 0.280 0.000 2.322 244 A HA 0.451 4.774 4.320 0.005 0.000 0.269 244 A C 0.197 177.907 177.584 0.209 0.000 1.094 244 A CA -0.562 51.590 52.037 0.193 0.000 0.807 244 A CB 0.419 19.501 19.000 0.138 0.000 1.047 244 A HN 0.688 nan 8.150 nan 0.000 0.487 245 R N 1.018 121.632 120.500 0.189 0.000 2.543 245 R HA 0.204 4.547 4.340 0.005 0.000 0.277 245 R C -0.268 176.130 176.300 0.163 0.000 1.074 245 R CA 0.078 56.299 56.100 0.201 0.000 1.076 245 R CB 0.320 30.743 30.300 0.204 0.000 0.993 245 R HN 0.840 nan 8.270 nan 0.000 0.459 246 Q N 1.887 121.787 119.800 0.166 0.000 2.227 246 Q HA 0.149 4.491 4.340 0.005 0.000 0.245 246 Q C -0.861 175.247 176.000 0.180 0.000 0.926 246 Q CA -0.829 55.052 55.803 0.129 0.000 0.895 246 Q CB 1.270 30.053 28.738 0.075 0.000 1.230 246 Q HN 0.568 nan 8.270 nan 0.000 0.450 247 D N 0.909 121.390 120.400 0.135 0.000 2.389 247 D HA 0.001 4.644 4.640 0.005 0.000 0.247 247 D C 0.465 176.906 176.300 0.234 0.000 1.128 247 D CA 0.113 54.211 54.000 0.163 0.000 0.884 247 D CB 0.548 41.400 40.800 0.086 0.000 1.194 247 D HN 0.408 nan 8.370 nan 0.000 0.441 248 F N 1.034 120.952 119.950 -0.054 0.000 2.333 248 F HA -0.170 4.360 4.527 0.005 0.000 0.300 248 F C 2.596 178.335 175.800 -0.102 0.000 1.083 248 F CA 0.627 58.569 58.000 -0.096 0.000 1.395 248 F CB -0.830 38.097 39.000 -0.122 0.000 1.056 248 F HN 0.289 nan 8.300 nan 0.000 0.529 249 S N -0.514 115.242 115.700 0.093 0.000 2.423 249 S HA -0.218 4.255 4.470 0.005 0.000 0.231 249 S C 2.036 176.620 174.600 -0.027 0.000 1.014 249 S CA 1.136 59.346 58.200 0.017 0.000 0.965 249 S CB -0.491 62.721 63.200 0.019 0.000 0.785 249 S HN 0.500 nan 8.310 nan 0.000 0.495 250 K N 0.870 121.254 120.400 -0.026 0.000 2.186 250 K HA 0.099 4.422 4.320 0.005 0.000 0.202 250 K C 1.766 178.294 176.600 -0.121 0.000 1.052 250 K CA 0.923 57.175 56.287 -0.058 0.000 0.965 250 K CB -0.050 32.430 32.500 -0.033 0.000 0.746 250 K HN 0.326 nan 8.250 nan 0.000 0.457 251 V N 1.023 120.828 119.914 -0.182 0.000 2.407 251 V HA -0.102 4.021 4.120 0.005 0.000 0.245 251 V C 1.434 177.326 176.094 -0.336 0.000 1.041 251 V CA 1.344 63.456 62.300 -0.313 0.000 1.040 251 V CB 0.625 32.134 31.823 -0.524 0.000 0.671 251 V HN 0.345 nan 8.190 nan 0.000 0.455 252 V N -1.911 117.817 119.914 -0.310 0.000 2.711 252 V HA 0.452 4.575 4.120 0.005 0.000 0.335 252 V C -2.586 173.391 176.094 -0.196 0.000 1.235 252 V CA -1.906 60.217 62.300 -0.295 0.000 1.250 252 V CB 0.101 31.679 31.823 -0.408 0.000 1.469 252 V HN 0.292 nan 8.190 nan 0.000 0.646 253 P HA 0.328 nan 4.420 nan 0.000 0.271 253 P C -2.417 174.827 177.300 -0.094 0.000 1.216 253 P CA -0.846 62.196 63.100 -0.097 0.000 0.776 253 P CB 0.865 32.518 31.700 -0.078 0.000 0.881 254 P HA 0.220 nan 4.420 nan 0.000 0.253 254 P C -0.195 177.084 177.300 -0.034 0.000 1.863 254 P CA -0.691 62.382 63.100 -0.045 0.000 1.145 254 P CB 0.109 31.792 31.700 -0.028 0.000 1.666 255 L N 2.392 123.577 121.223 -0.064 0.000 2.525 255 L HA 0.054 4.397 4.340 0.005 0.000 0.278 255 L C 0.479 177.341 176.870 -0.014 0.000 1.218 255 L CA 0.374 55.184 54.840 -0.050 0.000 0.878 255 L CB -0.189 41.773 42.059 -0.162 0.000 1.127 255 L HN 0.130 nan 8.230 nan 0.000 0.492 256 D N 1.797 122.224 120.400 0.045 0.000 2.371 256 D HA 0.027 4.670 4.640 0.005 0.000 0.242 256 D C 0.790 177.113 176.300 0.038 0.000 1.218 256 D CA -0.151 53.883 54.000 0.057 0.000 0.945 256 D CB 0.423 41.285 40.800 0.104 0.000 1.137 256 D HN 0.624 nan 8.370 nan 0.000 0.464 257 E N -0.365 119.861 120.200 0.043 0.000 2.153 257 E HA -0.209 4.144 4.350 0.005 0.000 0.194 257 E C 1.018 177.650 176.600 0.054 0.000 0.988 257 E CA 1.433 57.852 56.400 0.033 0.000 0.811 257 E CB -0.249 29.470 29.700 0.031 0.000 0.746 257 E HN 0.477 nan 8.360 nan 0.000 0.466 258 D N -0.743 119.729 120.400 0.119 0.000 2.117 258 D HA -0.088 4.554 4.640 0.005 0.000 0.198 258 D C 1.821 178.121 176.300 0.001 0.000 0.982 258 D CA 1.485 55.617 54.000 0.220 0.000 0.828 258 D CB -0.584 40.434 40.800 0.363 0.000 0.967 258 D HN 0.385 nan 8.370 nan 0.000 0.464 259 G N 0.658 109.348 108.800 -0.183 0.000 2.402 259 G HA2 -0.245 3.718 3.960 0.005 0.000 0.216 259 G HA3 -0.245 3.718 3.960 0.005 0.000 0.216 259 G C 1.748 176.424 174.900 -0.374 0.000 1.162 259 G CA 0.227 44.867 45.100 -0.767 0.000 0.777 259 G HN 0.212 nan 8.290 nan 0.000 0.539 260 R N 0.266 120.658 120.500 -0.180 0.000 2.092 260 R HA -0.008 4.335 4.340 0.005 0.000 0.231 260 R C 2.892 179.132 176.300 -0.099 0.000 1.119 260 R CA 1.218 57.277 56.100 -0.068 0.000 0.970 260 R CB -0.365 29.939 30.300 0.007 0.000 0.864 260 R HN 0.414 nan 8.270 nan 0.000 0.440 261 S N 1.129 116.771 115.700 -0.097 0.000 2.356 261 S HA -0.134 4.339 4.470 0.005 0.000 0.223 261 S C 1.930 176.439 174.600 -0.152 0.000 1.032 261 S CA 1.080 59.240 58.200 -0.065 0.000 1.005 261 S CB -0.148 63.121 63.200 0.115 0.000 0.867 261 S HN 0.242 nan 8.310 nan 0.000 0.449 262 L N 1.340 122.329 121.223 -0.389 0.000 2.046 262 L HA 0.086 4.429 4.340 0.005 0.000 0.208 262 L C 2.199 178.943 176.870 -0.209 0.000 1.077 262 L CA 1.746 56.257 54.840 -0.549 0.000 0.747 262 L CB -0.951 40.566 42.059 -0.904 0.000 0.896 262 L HN 0.454 nan 8.230 nan 0.000 0.432 263 L N -0.983 120.182 121.223 -0.096 0.000 2.042 263 L HA -0.199 4.144 4.340 0.005 0.000 0.210 263 L C 2.684 179.561 176.870 0.012 0.000 1.076 263 L CA 2.143 56.992 54.840 0.015 0.000 0.749 263 L CB -1.037 40.983 42.059 -0.067 0.000 0.893 263 L HN 0.459 nan 8.230 nan 0.000 0.432 264 S N -1.141 114.492 115.700 -0.112 0.000 2.370 264 S HA -0.252 4.221 4.470 0.005 0.000 0.226 264 S C 1.921 176.193 174.600 -0.546 0.000 1.033 264 S CA 1.637 59.591 58.200 -0.411 0.000 1.011 264 S CB -0.228 62.539 63.200 -0.722 0.000 0.852 264 S HN 0.686 nan 8.310 nan 0.000 0.457 265 Q N -0.282 119.237 119.800 -0.468 0.000 2.224 265 Q HA 0.026 4.369 4.340 0.005 0.000 0.203 265 Q C 2.072 177.916 176.000 -0.259 0.000 0.970 265 Q CA 1.131 56.624 55.803 -0.516 0.000 0.865 265 Q CB -0.184 28.476 28.738 -0.130 0.000 0.922 265 Q HN 0.602 nan 8.270 nan 0.000 0.445 266 M N -0.189 119.322 119.600 -0.149 0.000 2.506 266 M HA -0.009 4.474 4.480 0.005 0.000 0.260 266 M C 1.094 177.350 176.300 -0.073 0.000 1.104 266 M CA 0.877 56.152 55.300 -0.042 0.000 1.112 266 M CB 0.399 32.993 32.600 -0.010 0.000 1.401 266 M HN 0.125 nan 8.290 nan 0.000 0.473 267 L N -0.820 120.295 121.223 -0.180 0.000 2.965 267 L HA 0.193 4.536 4.340 0.005 0.000 0.254 267 L C -0.012 176.868 176.870 0.016 0.000 1.220 267 L CA -0.485 54.195 54.840 -0.266 0.000 1.023 267 L CB -0.368 41.464 42.059 -0.379 0.000 1.355 267 L HN 0.135 nan 8.230 nan 0.000 0.545 268 H N -0.697 118.415 119.070 0.070 0.000 2.897 268 H HA -0.027 4.532 4.556 0.005 0.000 0.347 268 H C 0.576 175.940 175.328 0.061 0.000 1.068 268 H CA 0.455 56.528 56.048 0.043 0.000 1.426 268 H CB 0.808 30.585 29.762 0.025 0.000 1.410 268 H HN 0.026 nan 8.280 nan 0.000 0.597 269 Y N 0.526 120.915 120.300 0.148 0.000 2.145 269 Y HA -0.179 4.373 4.550 0.005 0.000 0.286 269 Y C 1.397 176.689 175.900 -1.012 0.000 1.145 269 Y CA 1.448 59.392 58.100 -0.261 0.000 1.148 269 Y CB -0.022 38.416 38.460 -0.036 0.000 0.981 269 Y HN 0.568 nan 8.280 nan 0.000 0.507 270 D N 0.779 120.811 120.400 -0.614 0.000 2.346 270 D HA 0.024 4.667 4.640 0.005 0.000 0.260 270 D C -1.984 174.100 176.300 -0.359 0.000 1.252 270 D CA -1.884 51.633 54.000 -0.805 0.000 0.895 270 D CB 1.211 41.830 40.800 -0.302 0.000 1.097 270 D HN 0.054 nan 8.370 nan 0.000 0.489 271 P HA -0.115 nan 4.420 nan 0.000 0.219 271 P C 1.003 178.311 177.300 0.013 0.000 1.146 271 P CA 0.790 63.854 63.100 -0.060 0.000 0.808 271 P CB 0.252 31.968 31.700 0.026 0.000 0.779 272 N N -0.550 118.158 118.700 0.013 0.000 2.331 272 N HA -0.118 4.625 4.740 0.005 0.000 0.180 272 N C 1.329 176.859 175.510 0.034 0.000 1.019 272 N CA 1.103 54.177 53.050 0.040 0.000 0.881 272 N CB -0.191 38.329 38.487 0.055 0.000 0.972 272 N HN -0.139 nan 8.380 nan 0.000 0.435 273 K N 0.137 120.542 120.400 0.008 0.000 2.361 273 K HA 0.108 4.430 4.320 0.005 0.000 0.194 273 K C 0.287 176.960 176.600 0.121 0.000 1.032 273 K CA -0.096 56.198 56.287 0.011 0.000 1.048 273 K CB 0.108 32.547 32.500 -0.103 0.000 0.842 273 K HN 0.190 nan 8.250 nan 0.000 0.526 274 R N 1.558 122.147 120.500 0.148 0.000 2.640 274 R HA 0.071 4.414 4.340 0.005 0.000 0.270 274 R C 0.167 176.577 176.300 0.184 0.000 1.024 274 R CA -0.034 56.201 56.100 0.225 0.000 1.085 274 R CB 0.179 30.588 30.300 0.182 0.000 0.963 274 R HN 0.059 nan 8.270 nan 0.000 0.426 275 I N 3.028 123.703 120.570 0.175 0.000 2.813 275 I HA -0.071 4.102 4.170 0.005 0.000 0.287 275 I C 0.318 176.521 176.117 0.144 0.000 1.196 275 I CA 0.444 61.834 61.300 0.151 0.000 1.421 275 I CB 0.800 38.880 38.000 0.135 0.000 1.365 275 I HN 0.831 nan 8.210 nan 0.000 0.591 276 S N 5.648 121.431 115.700 0.137 0.000 2.645 276 S HA 0.427 4.900 4.470 0.005 0.000 0.266 276 S C 0.982 175.673 174.600 0.151 0.000 1.258 276 S CA -0.215 58.072 58.200 0.144 0.000 0.990 276 S CB 1.633 64.905 63.200 0.121 0.000 0.967 276 S HN 0.793 nan 8.310 nan 0.000 0.556 277 A N 1.189 124.112 122.820 0.172 0.000 1.902 277 A HA -0.086 4.237 4.320 0.005 0.000 0.217 277 A C 2.132 179.760 177.584 0.074 0.000 1.181 277 A CA 1.855 53.960 52.037 0.114 0.000 0.623 277 A CB -0.999 18.049 19.000 0.079 0.000 0.818 277 A HN 0.972 nan 8.150 nan 0.000 0.443 278 K N -0.136 120.310 120.400 0.076 0.000 2.057 278 K HA -0.059 4.264 4.320 0.005 0.000 0.207 278 K C 2.038 178.693 176.600 0.092 0.000 1.049 278 K CA 1.476 57.798 56.287 0.059 0.000 0.931 278 K CB -0.380 32.152 32.500 0.053 0.000 0.714 278 K HN 0.321 nan 8.250 nan 0.000 0.440 279 A N 0.782 123.671 122.820 0.115 0.000 1.930 279 A HA -0.023 4.300 4.320 0.005 0.000 0.217 279 A C 2.342 180.049 177.584 0.205 0.000 1.175 279 A CA 1.653 53.776 52.037 0.143 0.000 0.627 279 A CB -0.858 18.223 19.000 0.135 0.000 0.815 279 A HN 0.488 nan 8.150 nan 0.000 0.443 280 A N -0.121 122.824 122.820 0.209 0.000 1.933 280 A HA -0.052 4.271 4.320 0.005 0.000 0.218 280 A C 2.082 179.922 177.584 0.426 0.000 1.175 280 A CA 1.432 53.649 52.037 0.300 0.000 0.628 280 A CB -0.607 18.534 19.000 0.234 0.000 0.814 280 A HN 0.479 nan 8.150 nan 0.000 0.444 281 L N -1.020 120.341 121.223 0.230 0.000 2.191 281 L HA -0.181 4.162 4.340 0.005 0.000 0.212 281 L C 2.719 179.815 176.870 0.376 0.000 1.103 281 L CA 0.929 55.879 54.840 0.182 0.000 0.769 281 L CB -0.318 41.734 42.059 -0.013 0.000 0.908 281 L HN 0.445 nan 8.230 nan 0.000 0.438 282 A N -2.336 120.674 122.820 0.316 0.000 2.251 282 A HA -0.049 4.274 4.320 0.005 0.000 0.209 282 A C 1.001 178.767 177.584 0.304 0.000 1.187 282 A CA -0.121 52.077 52.037 0.268 0.000 0.823 282 A CB -0.555 18.546 19.000 0.170 0.000 0.846 282 A HN 0.314 nan 8.150 nan 0.000 0.486 283 H N 0.651 119.914 119.070 0.322 0.000 2.871 283 H HA 0.069 4.628 4.556 0.005 0.000 0.355 283 H C -1.763 173.676 175.328 0.185 0.000 1.092 283 H CA -0.938 55.249 56.048 0.230 0.000 1.420 283 H CB 1.066 30.959 29.762 0.219 0.000 1.400 283 H HN -0.001 nan 8.280 nan 0.000 0.604 284 P HA -0.163 nan 4.420 nan 0.000 0.221 284 P C 1.328 178.719 177.300 0.151 0.000 1.145 284 P CA 0.800 63.895 63.100 -0.007 0.000 0.795 284 P CB -0.205 31.416 31.700 -0.131 0.000 0.775 285 F N -0.542 119.509 119.950 0.168 0.000 2.250 285 F HA -0.137 4.393 4.527 0.005 0.000 0.301 285 F C 1.293 176.873 175.800 -0.367 0.000 1.077 285 F CA 1.312 59.214 58.000 -0.163 0.000 1.348 285 F CB -0.566 38.170 39.000 -0.439 0.000 1.040 285 F HN -0.170 nan 8.300 nan 0.000 0.509 286 F N -0.227 119.756 119.950 0.055 0.000 2.732 286 F HA 0.123 4.653 4.527 0.004 0.000 0.303 286 F C 2.213 177.876 175.800 -0.229 0.000 1.110 286 F CA -0.040 57.832 58.000 -0.213 0.000 1.355 286 F CB -0.949 37.967 39.000 -0.141 0.000 1.081 286 F HN 0.028 nan 8.300 nan 0.000 0.565 287 Q N 1.411 121.194 119.800 -0.028 0.000 2.135 287 Q HA -0.203 4.140 4.340 0.005 0.000 0.204 287 Q C 0.659 176.606 176.000 -0.090 0.000 0.981 287 Q CA 1.976 57.757 55.803 -0.037 0.000 0.856 287 Q CB -0.166 28.558 28.738 -0.023 0.000 0.902 287 Q HN 0.494 nan 8.270 nan 0.000 0.425 288 D N -0.504 119.812 120.400 -0.140 0.000 2.525 288 D HA 0.059 4.702 4.640 0.005 0.000 0.229 288 D C 0.282 176.471 176.300 -0.184 0.000 1.202 288 D CA -0.365 53.550 54.000 -0.141 0.000 0.828 288 D CB -0.281 40.445 40.800 -0.124 0.000 1.008 288 D HN -0.051 nan 8.370 nan 0.000 0.493 289 V N 1.294 121.064 119.914 -0.239 0.000 2.843 289 V HA 0.387 4.510 4.120 0.005 0.000 0.305 289 V C 0.400 176.367 176.094 -0.212 0.000 1.065 289 V CA 0.794 62.924 62.300 -0.283 0.000 1.116 289 V CB 0.941 32.451 31.823 -0.522 0.000 0.968 289 V HN 0.634 nan 8.190 nan 0.000 0.487 290 T N 3.102 117.565 114.554 -0.153 0.000 2.716 290 T HA 0.485 4.838 4.350 0.005 0.000 0.286 290 T C -0.675 173.993 174.700 -0.053 0.000 1.052 290 T CA -0.871 61.175 62.100 -0.090 0.000 1.024 290 T CB 1.655 70.479 68.868 -0.073 0.000 1.349 290 T HN 0.644 nan 8.240 nan 0.000 0.525 291 K N 1.900 122.285 120.400 -0.026 0.000 2.624 291 K HA 0.435 4.758 4.320 0.005 0.000 0.200 291 K C -2.630 173.960 176.600 -0.016 0.000 1.036 291 K CA -1.679 54.606 56.287 -0.004 0.000 1.029 291 K CB 0.437 32.953 32.500 0.026 0.000 1.317 291 K HN 0.420 nan 8.250 nan 0.000 0.555 292 P HA 0.037 nan 4.420 nan 0.000 0.274 292 P C -0.800 176.485 177.300 -0.024 0.000 1.256 292 P CA -0.687 62.393 63.100 -0.034 0.000 0.795 292 P CB 0.752 32.420 31.700 -0.053 0.000 1.038 293 V N -1.743 118.171 119.914 0.000 0.000 2.435 293 V HA 0.648 4.770 4.120 0.005 0.000 0.290 293 V C -2.330 173.791 176.094 0.046 0.000 1.030 293 V CA -2.105 60.206 62.300 0.018 0.000 0.881 293 V CB 0.886 32.725 31.823 0.027 0.000 0.983 293 V HN 0.453 nan 8.190 nan 0.000 0.445 294 P HA 0.276 nan 4.420 nan 0.000 0.276 294 P C -0.859 176.554 177.300 0.189 0.000 1.252 294 P CA -0.248 62.930 63.100 0.131 0.000 0.802 294 P CB 0.600 32.272 31.700 -0.046 0.000 1.035 295 H N 1.840 121.026 119.070 0.193 0.000 2.690 295 H HA 0.337 4.896 4.556 0.005 0.000 0.289 295 H C -1.019 174.423 175.328 0.190 0.000 1.089 295 H CA -0.539 55.595 56.048 0.143 0.000 1.299 295 H CB 0.196 30.025 29.762 0.112 0.000 1.405 295 H HN 0.163 nan 8.280 nan 0.000 0.463 296 L N 5.555 126.652 121.223 -0.210 0.000 2.307 296 L HA 0.329 4.672 4.340 0.005 0.000 0.284 296 L C 0.320 177.028 176.870 -0.269 0.000 1.023 296 L CA -0.576 54.181 54.840 -0.137 0.000 0.810 296 L CB 1.349 43.356 42.059 -0.087 0.000 1.231 296 L HN 0.401 nan 8.230 nan 0.000 0.423 297 R N 3.970 124.384 120.500 -0.142 0.000 2.272 297 R HA 0.564 4.907 4.340 0.005 0.000 0.323 297 R C -0.832 175.450 176.300 -0.030 0.000 1.002 297 R CA -0.365 55.672 56.100 -0.104 0.000 0.900 297 R CB 0.200 30.480 30.300 -0.034 0.000 1.151 297 R HN 0.589 nan 8.270 nan 0.000 0.507 298 L N 0.000 121.198 121.223 -0.042 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 298 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502