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 1ft7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcSDH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G 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 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.164 55.300 -0.227 0.000 0.988 1 M CB 0.000 32.383 32.600 -0.362 0.000 1.302 2 P HA 0.650 nan 4.420 nan 0.000 0.278 2 P C -2.765 174.595 177.300 0.099 0.000 1.258 2 P CA -0.787 62.299 63.100 -0.024 0.000 0.811 2 P CB -0.395 31.284 31.700 -0.035 0.000 1.063 3 P HA 0.290 nan 4.420 nan 0.000 0.278 3 P C -0.235 177.147 177.300 0.137 0.000 1.238 3 P CA -0.320 62.849 63.100 0.114 0.000 0.794 3 P CB 0.645 32.382 31.700 0.060 0.000 0.955 4 I N 2.353 123.001 120.570 0.131 0.000 2.505 4 I HA 0.025 4.196 4.170 0.002 0.000 0.287 4 I C 1.366 177.531 176.117 0.079 0.000 1.104 4 I CA 0.858 62.233 61.300 0.124 0.000 1.387 4 I CB 0.071 38.091 38.000 0.033 0.000 1.404 4 I HN 0.484 nan 8.210 nan 0.000 0.528 5 T N 0.744 115.355 114.554 0.094 0.000 3.130 5 T HA 0.131 4.483 4.350 0.002 0.000 0.288 5 T C 0.698 175.426 174.700 0.047 0.000 0.936 5 T CA -0.388 61.745 62.100 0.055 0.000 0.897 5 T CB 0.255 69.145 68.868 0.036 0.000 1.178 5 T HN 0.423 nan 8.240 nan 0.000 0.543 6 Q N 1.131 120.977 119.800 0.077 0.000 2.237 6 Q HA 0.331 4.672 4.340 0.002 0.000 0.252 6 Q C 1.084 177.102 176.000 0.030 0.000 0.877 6 Q CA -0.023 55.787 55.803 0.011 0.000 1.011 6 Q CB 0.651 29.365 28.738 -0.040 0.000 1.118 6 Q HN 0.508 nan 8.270 nan 0.000 0.458 7 Q N 1.107 120.974 119.800 0.112 0.000 2.133 7 Q HA -0.218 4.124 4.340 0.002 0.000 0.208 7 Q C 2.007 178.033 176.000 0.042 0.000 0.991 7 Q CA 2.374 58.274 55.803 0.161 0.000 0.867 7 Q CB -0.420 28.364 28.738 0.077 0.000 0.911 7 Q HN 0.513 nan 8.270 nan 0.000 0.417 8 A N -0.016 122.786 122.820 -0.030 0.000 1.851 8 A HA -0.241 4.080 4.320 0.002 0.000 0.216 8 A C 2.295 179.760 177.584 -0.197 0.000 1.195 8 A CA 2.159 54.149 52.037 -0.078 0.000 0.622 8 A CB -1.193 17.765 19.000 -0.070 0.000 0.831 8 A HN 0.457 nan 8.150 nan 0.000 0.444 9 T N -0.223 114.131 114.554 -0.333 0.000 2.674 9 T HA -0.125 4.226 4.350 0.002 0.000 0.265 9 T C 1.903 176.128 174.700 -0.791 0.000 1.039 9 T CA 1.684 63.332 62.100 -0.753 0.000 1.150 9 T CB -0.722 67.649 68.868 -0.829 0.000 0.864 9 T HN 0.152 nan 8.240 nan 0.000 0.427 10 V N 2.550 122.173 119.914 -0.484 0.000 2.220 10 V HA -0.222 3.899 4.120 0.002 0.000 0.246 10 V C 3.129 179.089 176.094 -0.223 0.000 1.049 10 V CA 2.333 64.376 62.300 -0.429 0.000 1.003 10 V CB -1.705 29.659 31.823 -0.765 0.000 0.634 10 V HN 0.759 nan 8.190 nan 0.000 0.444 11 T N -0.728 113.771 114.554 -0.091 0.000 2.822 11 T HA -0.179 4.172 4.350 0.002 0.000 0.270 11 T C 1.683 176.397 174.700 0.023 0.000 1.064 11 T CA 1.742 63.855 62.100 0.021 0.000 1.131 11 T CB -0.422 68.490 68.868 0.073 0.000 0.858 11 T HN 0.515 nan 8.240 nan 0.000 0.483 12 A N -0.531 122.283 122.820 -0.010 0.000 2.081 12 A HA 0.303 4.625 4.320 0.002 0.000 0.214 12 A C 1.918 179.689 177.584 0.311 0.000 1.158 12 A CA 0.295 52.393 52.037 0.102 0.000 0.724 12 A CB -0.605 18.439 19.000 0.072 0.000 0.826 12 A HN 0.636 nan 8.150 nan 0.000 0.463 13 W N -1.183 120.084 121.300 -0.056 0.000 2.640 13 W HA 0.236 4.896 4.660 0.001 0.000 0.271 13 W C 1.572 178.044 176.519 -0.077 0.000 1.218 13 W CA -0.353 56.948 57.345 -0.073 0.000 1.382 13 W CB -1.137 28.258 29.460 -0.109 0.000 1.067 13 W HN 0.222 nan 8.180 nan 0.000 0.590 14 L N 1.209 122.514 121.223 0.136 0.000 2.064 14 L HA -0.200 4.141 4.340 0.002 0.000 0.216 14 L C -0.553 176.346 176.870 0.050 0.000 1.077 14 L CA 2.296 57.164 54.840 0.046 0.000 0.766 14 L CB -2.135 39.922 42.059 -0.004 0.000 0.890 14 L HN -0.163 nan 8.230 nan 0.000 0.435 15 P HA -0.149 nan 4.420 nan 0.000 0.228 15 P C 1.266 178.586 177.300 0.034 0.000 1.151 15 P CA 1.036 64.164 63.100 0.047 0.000 0.770 15 P CB -0.034 31.698 31.700 0.054 0.000 0.786 16 Q N -1.094 118.726 119.800 0.034 0.000 2.432 16 Q HA 0.050 4.392 4.340 0.002 0.000 0.205 16 Q C 0.203 176.195 176.000 -0.013 0.000 0.945 16 Q CA 0.049 55.850 55.803 -0.004 0.000 0.924 16 Q CB 0.035 28.745 28.738 -0.045 0.000 1.016 16 Q HN 0.074 nan 8.270 nan 0.000 0.503 17 V N 2.688 122.602 119.914 0.001 0.000 2.509 17 V HA -0.069 4.052 4.120 0.002 0.000 0.297 17 V C 0.023 176.120 176.094 0.006 0.000 1.014 17 V CA 0.446 62.746 62.300 -0.000 0.000 1.127 17 V CB 0.398 32.227 31.823 0.010 0.000 0.925 17 V HN 0.132 nan 8.190 nan 0.000 0.480 18 D N 4.153 124.556 120.400 0.004 0.000 2.303 18 D HA 0.500 5.142 4.640 0.002 0.000 0.236 18 D C 0.661 176.975 176.300 0.023 0.000 1.068 18 D CA -0.130 53.877 54.000 0.011 0.000 0.830 18 D CB 2.114 42.917 40.800 0.004 0.000 1.109 18 D HN 0.503 nan 8.370 nan 0.000 0.496 19 A N 2.763 125.600 122.820 0.028 0.000 2.066 19 A HA -0.110 4.211 4.320 0.002 0.000 0.218 19 A C 1.975 179.582 177.584 0.039 0.000 1.157 19 A CA 1.517 53.576 52.037 0.038 0.000 0.670 19 A CB -0.260 18.763 19.000 0.039 0.000 0.804 19 A HN 0.563 nan 8.150 nan 0.000 0.453 20 S N -1.088 114.632 115.700 0.033 0.000 2.461 20 S HA -0.108 4.363 4.470 0.002 0.000 0.228 20 S C 1.779 176.403 174.600 0.041 0.000 1.005 20 S CA 0.924 59.145 58.200 0.034 0.000 0.942 20 S CB -0.229 62.986 63.200 0.026 0.000 0.776 20 S HN 0.549 nan 8.310 nan 0.000 0.514 21 Q N 0.951 120.775 119.800 0.040 0.000 2.096 21 Q HA 0.194 4.536 4.340 0.002 0.000 0.197 21 Q C 2.265 178.306 176.000 0.069 0.000 0.964 21 Q CA 1.040 56.872 55.803 0.048 0.000 0.838 21 Q CB -0.371 28.386 28.738 0.031 0.000 0.906 21 Q HN 0.617 nan 8.270 nan 0.000 0.444 22 I N 1.155 121.763 120.570 0.064 0.000 2.179 22 I HA -0.261 3.910 4.170 0.002 0.000 0.242 22 I C 2.407 178.572 176.117 0.080 0.000 1.088 22 I CA 1.789 63.135 61.300 0.077 0.000 1.357 22 I CB -0.502 37.539 38.000 0.068 0.000 1.051 22 I HN 0.258 nan 8.210 nan 0.000 0.409 23 T N -1.636 112.958 114.554 0.066 0.000 2.951 23 T HA -0.008 4.343 4.350 0.002 0.000 0.268 23 T C 1.971 176.710 174.700 0.066 0.000 1.073 23 T CA 0.846 62.981 62.100 0.060 0.000 1.134 23 T CB -0.867 68.029 68.868 0.048 0.000 0.884 23 T HN 0.425 nan 8.240 nan 0.000 0.479 24 G N 1.374 110.220 108.800 0.077 0.000 2.418 24 G HA2 -0.168 3.794 3.960 0.002 0.000 0.217 24 G HA3 -0.168 3.794 3.960 0.002 0.000 0.217 24 G C 1.667 176.647 174.900 0.133 0.000 1.158 24 G CA 1.314 46.468 45.100 0.092 0.000 0.771 24 G HN 0.510 nan 8.290 nan 0.000 0.545 25 T N 1.216 115.869 114.554 0.165 0.000 2.770 25 T HA 0.004 4.356 4.350 0.002 0.000 0.263 25 T C 2.419 177.202 174.700 0.138 0.000 1.039 25 T CA 0.847 63.096 62.100 0.248 0.000 1.142 25 T CB -0.144 68.888 68.868 0.273 0.000 0.868 25 T HN 0.234 nan 8.240 nan 0.000 0.435 26 I N 1.972 122.598 120.570 0.093 0.000 2.208 26 I HA -0.214 3.957 4.170 0.002 0.000 0.245 26 I C 2.826 178.950 176.117 0.011 0.000 1.097 26 I CA 1.507 62.835 61.300 0.046 0.000 1.363 26 I CB -0.510 37.517 38.000 0.045 0.000 1.051 26 I HN 0.332 nan 8.210 nan 0.000 0.413 27 S N -0.270 115.440 115.700 0.017 0.000 2.382 27 S HA -0.146 4.325 4.470 0.002 0.000 0.228 27 S C 2.067 176.637 174.600 -0.051 0.000 1.027 27 S CA 1.475 59.671 58.200 -0.007 0.000 0.991 27 S CB -0.486 62.718 63.200 0.007 0.000 0.823 27 S HN 0.329 nan 8.310 nan 0.000 0.469 28 S N 1.833 117.498 115.700 -0.059 0.000 2.368 28 S HA 0.193 4.665 4.470 0.002 0.000 0.224 28 S C 1.792 176.190 174.600 -0.337 0.000 1.029 28 S CA 1.070 59.160 58.200 -0.183 0.000 0.988 28 S CB -0.492 62.659 63.200 -0.082 0.000 0.838 28 S HN 0.435 nan 8.310 nan 0.000 0.462 29 L N 1.425 122.493 121.223 -0.258 0.000 2.056 29 L HA -0.096 4.245 4.340 0.002 0.000 0.207 29 L C 2.722 179.612 176.870 0.033 0.000 1.078 29 L CA 1.422 56.180 54.840 -0.137 0.000 0.749 29 L CB -0.525 41.463 42.059 -0.118 0.000 0.901 29 L HN 0.474 nan 8.230 nan 0.000 0.433 30 E N 0.072 120.261 120.200 -0.020 0.000 2.338 30 E HA -0.194 4.158 4.350 0.002 0.000 0.197 30 E C 1.942 178.530 176.600 -0.020 0.000 1.007 30 E CA 1.158 57.557 56.400 -0.001 0.000 0.849 30 E CB -0.053 29.642 29.700 -0.009 0.000 0.774 30 E HN 0.448 nan 8.360 nan 0.000 0.506 31 S N -0.213 115.432 115.700 -0.091 0.000 2.555 31 S HA -0.013 4.458 4.470 0.002 0.000 0.230 31 S C 0.365 174.832 174.600 -0.223 0.000 0.978 31 S CA -0.365 57.735 58.200 -0.167 0.000 0.934 31 S CB -0.526 62.531 63.200 -0.238 0.000 0.766 31 S HN 0.186 nan 8.310 nan 0.000 0.533 32 F N 2.838 122.698 119.950 -0.151 0.000 2.456 32 F HA 0.285 4.813 4.527 0.002 0.000 0.358 32 F C 2.025 177.779 175.800 -0.077 0.000 1.095 32 F CA 0.014 57.941 58.000 -0.122 0.000 1.216 32 F CB 0.592 39.509 39.000 -0.138 0.000 1.125 32 F HN 0.008 nan 8.300 nan 0.000 0.549 33 T N 1.873 116.483 114.554 0.092 0.000 2.620 33 T HA -0.238 4.114 4.350 0.002 0.000 0.267 33 T C 0.224 174.959 174.700 0.057 0.000 1.044 33 T CA 2.153 64.280 62.100 0.045 0.000 1.161 33 T CB -0.537 68.350 68.868 0.030 0.000 0.862 33 T HN 0.762 nan 8.240 nan 0.000 0.438 34 N N -0.874 117.885 118.700 0.098 0.000 3.046 34 N HA 0.362 5.103 4.740 0.002 0.000 0.243 34 N C -1.220 174.344 175.510 0.090 0.000 1.452 34 N CA -1.045 52.052 53.050 0.079 0.000 0.882 34 N CB 1.044 39.558 38.487 0.045 0.000 1.425 34 N HN -0.055 nan 8.380 nan 0.000 0.517 35 R N -0.328 120.218 120.500 0.077 0.000 2.727 35 R HA 0.290 4.632 4.340 0.002 0.000 0.410 35 R C -0.834 175.533 176.300 0.112 0.000 1.101 35 R CA -0.537 55.574 56.100 0.018 0.000 1.045 35 R CB -0.083 30.174 30.300 -0.072 0.000 1.380 35 R HN 0.377 nan 8.270 nan 0.000 0.587 36 F N 1.630 121.581 119.950 0.000 0.000 2.518 36 F HA -0.092 4.436 4.527 0.002 0.000 0.359 36 F C 1.483 177.335 175.800 0.086 0.000 1.118 36 F CA -0.791 57.238 58.000 0.049 0.000 1.287 36 F CB 0.506 39.524 39.000 0.029 0.000 1.132 36 F HN 0.233 nan 8.300 nan 0.000 0.587 37 Y N 1.127 121.012 120.300 -0.691 0.000 2.483 37 Y HA -0.039 4.513 4.550 0.002 0.000 0.291 37 Y C 1.463 177.215 175.900 -0.246 0.000 1.143 37 Y CA 1.275 59.084 58.100 -0.484 0.000 1.289 37 Y CB -1.821 36.180 38.460 -0.766 0.000 0.983 37 Y HN 0.478 nan 8.280 nan 0.000 0.556 38 T N -2.096 112.060 114.554 -0.663 0.000 3.174 38 T HA 0.281 4.633 4.350 0.002 0.000 0.269 38 T C 0.418 175.069 174.700 -0.082 0.000 1.017 38 T CA 0.084 61.921 62.100 -0.439 0.000 0.899 38 T CB -0.764 67.763 68.868 -0.568 0.000 1.077 38 T HN 0.446 nan 8.240 nan 0.000 0.552 39 T N -1.218 113.351 114.554 0.024 0.000 2.952 39 T HA 0.451 4.802 4.350 0.002 0.000 0.286 39 T C 1.590 176.316 174.700 0.044 0.000 1.024 39 T CA 0.092 62.232 62.100 0.066 0.000 1.029 39 T CB 1.631 70.574 68.868 0.125 0.000 1.094 39 T HN 0.136 nan 8.240 nan 0.000 0.515 40 T N -0.777 113.804 114.554 0.045 0.000 2.867 40 T HA -0.118 4.233 4.350 0.002 0.000 0.268 40 T C 1.956 176.699 174.700 0.071 0.000 1.057 40 T CA 1.397 63.527 62.100 0.049 0.000 1.136 40 T CB -1.056 67.840 68.868 0.047 0.000 0.874 40 T HN 0.656 nan 8.240 nan 0.000 0.466 41 S N 1.224 116.980 115.700 0.093 0.000 2.453 41 S HA 0.175 4.646 4.470 0.002 0.000 0.231 41 S C 2.344 176.954 174.600 0.017 0.000 1.005 41 S CA 0.524 58.811 58.200 0.145 0.000 0.949 41 S CB -0.950 62.374 63.200 0.208 0.000 0.774 41 S HN 0.691 nan 8.310 nan 0.000 0.510 42 G N 1.576 110.388 108.800 0.020 0.000 2.408 42 G HA2 0.103 4.064 3.960 0.002 0.000 0.217 42 G HA3 0.103 4.064 3.960 0.002 0.000 0.217 42 G C 1.511 176.385 174.900 -0.044 0.000 1.150 42 G CA 0.629 45.717 45.100 -0.020 0.000 0.776 42 G HN 0.645 nan 8.290 nan 0.000 0.542 43 A N 0.348 123.166 122.820 -0.004 0.000 1.930 43 A HA 0.060 4.382 4.320 0.002 0.000 0.215 43 A C 2.297 179.878 177.584 -0.004 0.000 1.176 43 A CA 1.536 53.579 52.037 0.010 0.000 0.632 43 A CB -0.280 18.738 19.000 0.030 0.000 0.819 43 A HN 0.410 nan 8.150 nan 0.000 0.445 44 Q N -0.349 119.460 119.800 0.015 0.000 2.167 44 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 44 Q C 2.346 178.320 176.000 -0.043 0.000 0.970 44 Q CA 1.212 57.065 55.803 0.083 0.000 0.855 44 Q CB -0.392 28.495 28.738 0.249 0.000 0.911 44 Q HN 0.670 nan 8.270 nan 0.000 0.438 45 A N 0.596 123.159 122.820 -0.428 0.000 1.902 45 A HA -0.226 4.095 4.320 0.002 0.000 0.217 45 A C 2.195 179.635 177.584 -0.240 0.000 1.181 45 A CA 1.785 53.344 52.037 -0.798 0.000 0.623 45 A CB -0.769 17.682 19.000 -0.915 0.000 0.818 45 A HN 0.321 nan 8.150 nan 0.000 0.443 46 S N -0.385 115.230 115.700 -0.142 0.000 2.368 46 S HA -0.184 4.287 4.470 0.002 0.000 0.225 46 S C 1.649 176.218 174.600 -0.051 0.000 1.030 46 S CA 1.712 59.864 58.200 -0.082 0.000 0.999 46 S CB -0.506 62.675 63.200 -0.031 0.000 0.844 46 S HN 0.558 nan 8.310 nan 0.000 0.459 47 D N -0.129 120.274 120.400 0.005 0.000 2.144 47 D HA -0.074 4.567 4.640 0.002 0.000 0.200 47 D C 1.322 177.665 176.300 0.071 0.000 0.978 47 D CA 0.872 54.893 54.000 0.035 0.000 0.833 47 D CB -0.469 40.374 40.800 0.072 0.000 0.961 47 D HN 0.647 nan 8.370 nan 0.000 0.470 48 W N 1.388 122.660 121.300 -0.047 0.000 2.355 48 W HA -0.117 4.544 4.660 0.002 0.000 0.309 48 W C 2.088 178.553 176.519 -0.090 0.000 1.206 48 W CA 1.222 58.573 57.345 0.009 0.000 1.284 48 W CB -0.357 29.195 29.460 0.154 0.000 1.145 48 W HN -0.130 nan 8.180 nan 0.000 0.502 49 I N 0.674 121.287 120.570 0.072 0.000 2.226 49 I HA -0.319 3.853 4.170 0.002 0.000 0.245 49 I C 2.632 178.400 176.117 -0.582 0.000 1.100 49 I CA 1.525 62.623 61.300 -0.337 0.000 1.374 49 I CB -1.110 36.624 38.000 -0.444 0.000 1.057 49 I HN 0.097 nan 8.210 nan 0.000 0.413 50 A N -0.407 122.196 122.820 -0.362 0.000 1.908 50 A HA -0.248 4.073 4.320 0.002 0.000 0.218 50 A C 2.492 179.989 177.584 -0.145 0.000 1.181 50 A CA 2.319 54.221 52.037 -0.226 0.000 0.627 50 A CB -0.813 18.120 19.000 -0.112 0.000 0.818 50 A HN 0.373 nan 8.150 nan 0.000 0.445 51 S N -1.125 114.463 115.700 -0.187 0.000 2.383 51 S HA -0.124 4.347 4.470 0.002 0.000 0.227 51 S C 2.061 176.530 174.600 -0.219 0.000 1.026 51 S CA 1.327 59.421 58.200 -0.177 0.000 0.981 51 S CB -0.290 62.791 63.200 -0.198 0.000 0.818 51 S HN 0.548 nan 8.310 nan 0.000 0.472 52 E N 0.280 120.257 120.200 -0.371 0.000 2.047 52 E HA -0.088 4.263 4.350 0.002 0.000 0.191 52 E C 1.743 178.362 176.600 0.031 0.000 0.987 52 E CA 0.966 57.183 56.400 -0.305 0.000 0.799 52 E CB -0.370 29.021 29.700 -0.515 0.000 0.752 52 E HN 0.630 nan 8.360 nan 0.000 0.449 53 W N 1.356 122.547 121.300 -0.183 0.000 2.402 53 W HA -0.096 4.566 4.660 0.002 0.000 0.286 53 W C 2.422 178.879 176.519 -0.104 0.000 1.221 53 W CA 0.708 57.974 57.345 -0.132 0.000 1.257 53 W CB -1.116 28.290 29.460 -0.090 0.000 1.120 53 W HN 0.222 nan 8.180 nan 0.000 0.551 54 Q N 0.896 120.772 119.800 0.127 0.000 2.050 54 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 54 Q C 2.249 178.259 176.000 0.017 0.000 0.980 54 Q CA 2.696 58.534 55.803 0.059 0.000 0.840 54 Q CB -0.884 27.869 28.738 0.025 0.000 0.898 54 Q HN 0.076 nan 8.270 nan 0.000 0.424 55 A N -0.307 122.507 122.820 -0.011 0.000 2.019 55 A HA -0.099 4.222 4.320 0.002 0.000 0.219 55 A C 1.877 179.442 177.584 -0.031 0.000 1.164 55 A CA 1.306 53.325 52.037 -0.030 0.000 0.644 55 A CB -0.463 18.505 19.000 -0.055 0.000 0.805 55 A HN 0.429 nan 8.150 nan 0.000 0.449 56 L N -0.035 121.171 121.223 -0.028 0.000 2.162 56 L HA -0.024 4.318 4.340 0.002 0.000 0.205 56 L C 2.778 179.605 176.870 -0.072 0.000 1.086 56 L CA 2.205 57.007 54.840 -0.064 0.000 0.778 56 L CB -0.538 41.464 42.059 -0.096 0.000 0.928 56 L HN 0.528 nan 8.230 nan 0.000 0.446 57 S N -1.052 114.621 115.700 -0.044 0.000 2.561 57 S HA 0.028 4.499 4.470 0.002 0.000 0.225 57 S C 2.040 176.633 174.600 -0.012 0.000 0.977 57 S CA 0.488 58.669 58.200 -0.032 0.000 0.926 57 S CB -0.354 62.850 63.200 0.006 0.000 0.769 57 S HN 0.256 nan 8.310 nan 0.000 0.533 58 A N 1.600 124.412 122.820 -0.013 0.000 2.076 58 A HA -0.015 4.306 4.320 0.002 0.000 0.220 58 A C 2.305 179.880 177.584 -0.014 0.000 1.160 58 A CA 1.792 53.824 52.037 -0.009 0.000 0.653 58 A CB -0.869 18.123 19.000 -0.013 0.000 0.801 58 A HN 0.624 nan 8.150 nan 0.000 0.455 59 S N -0.561 115.124 115.700 -0.025 0.000 2.339 59 S HA 0.172 4.644 4.470 0.002 0.000 0.213 59 S C 0.545 175.133 174.600 -0.019 0.000 1.033 59 S CA -0.162 58.021 58.200 -0.027 0.000 0.950 59 S CB -0.567 62.607 63.200 -0.043 0.000 0.893 59 S HN 0.338 nan 8.310 nan 0.000 0.492 60 L N 3.356 124.567 121.223 -0.019 0.000 2.586 60 L HA 0.059 4.400 4.340 0.002 0.000 0.307 60 L C -2.346 174.526 176.870 0.003 0.000 1.274 60 L CA -0.122 54.717 54.840 -0.001 0.000 0.857 60 L CB -0.805 41.262 42.059 0.012 0.000 1.099 60 L HN 0.166 nan 8.230 nan 0.000 0.525 61 P HA 0.327 nan 4.420 nan 0.000 0.298 61 P C -0.669 176.630 177.300 -0.002 0.000 1.314 61 P CA -0.463 62.633 63.100 -0.007 0.000 0.854 61 P CB 1.272 32.959 31.700 -0.021 0.000 1.019 62 N N -1.085 117.619 118.700 0.006 0.000 2.800 62 N HA -0.170 4.571 4.740 0.002 0.000 0.250 62 N C -0.119 175.418 175.510 0.046 0.000 1.078 62 N CA 1.292 54.351 53.050 0.015 0.000 0.804 62 N CB -2.208 36.273 38.487 -0.011 0.000 1.135 62 N HN 0.641 nan 8.380 nan 0.000 0.565 63 A N 0.352 123.204 122.820 0.054 0.000 2.306 63 A HA 0.752 5.073 4.320 0.002 0.000 0.314 63 A C 0.601 178.238 177.584 0.090 0.000 1.164 63 A CA 0.353 52.442 52.037 0.087 0.000 0.822 63 A CB 1.100 20.143 19.000 0.072 0.000 1.130 63 A HN 0.679 nan 8.150 nan 0.000 0.496 64 S N 0.615 116.390 115.700 0.125 0.000 2.536 64 S HA 0.646 5.117 4.470 0.002 0.000 0.271 64 S C -1.215 173.477 174.600 0.154 0.000 1.134 64 S CA -0.596 57.675 58.200 0.118 0.000 0.897 64 S CB 1.328 64.593 63.200 0.108 0.000 1.094 64 S HN 0.942 nan 8.310 nan 0.000 0.473 65 V N 3.722 123.719 119.914 0.138 0.000 2.459 65 V HA 0.706 4.827 4.120 0.002 0.000 0.295 65 V C -0.335 175.833 176.094 0.123 0.000 1.029 65 V CA -0.559 61.842 62.300 0.169 0.000 0.874 65 V CB 1.383 33.309 31.823 0.171 0.000 0.985 65 V HN 1.045 nan 8.190 nan 0.000 0.438 66 K N 3.771 124.249 120.400 0.131 0.000 2.509 66 K HA 0.719 5.040 4.320 0.002 0.000 0.266 66 K C -1.509 175.132 176.600 0.067 0.000 0.987 66 K CA -1.099 55.238 56.287 0.084 0.000 0.868 66 K CB 2.675 35.222 32.500 0.079 0.000 1.421 66 K HN 0.486 nan 8.250 nan 0.000 0.444 67 Q N 1.121 120.939 119.800 0.030 0.000 2.331 67 Q HA 0.379 4.721 4.340 0.002 0.000 0.267 67 Q C -0.954 175.034 176.000 -0.021 0.000 1.006 67 Q CA -1.015 54.793 55.803 0.008 0.000 0.818 67 Q CB 2.535 31.269 28.738 -0.006 0.000 1.276 67 Q HN 0.322 nan 8.270 nan 0.000 0.450 68 V N 2.131 122.017 119.914 -0.046 0.000 2.465 68 V HA 0.240 4.361 4.120 0.002 0.000 0.279 68 V C 0.060 175.958 176.094 -0.326 0.000 1.045 68 V CA -0.319 61.889 62.300 -0.154 0.000 0.938 68 V CB 1.633 33.370 31.823 -0.143 0.000 0.986 68 V HN 0.741 nan 8.190 nan 0.000 0.467 69 S N 3.201 118.717 115.700 -0.308 0.000 2.562 69 S HA 0.536 5.007 4.470 0.002 0.000 0.275 69 S C -0.545 173.754 174.600 -0.501 0.000 1.281 69 S CA -0.358 57.654 58.200 -0.313 0.000 1.045 69 S CB 0.410 63.508 63.200 -0.169 0.000 0.962 69 S HN 0.811 nan 8.310 nan 0.000 0.503 70 H N -0.134 118.798 119.070 -0.230 0.000 2.679 70 H HA 0.445 5.002 4.556 0.002 0.000 0.367 70 H C -0.429 174.624 175.328 -0.458 0.000 1.162 70 H CA -0.631 55.206 56.048 -0.353 0.000 1.181 70 H CB 1.346 30.794 29.762 -0.524 0.000 1.693 70 H HN 0.449 nan 8.280 nan 0.000 0.538 71 S N 0.793 116.383 115.700 -0.182 0.000 2.523 71 S HA 0.406 4.878 4.470 0.002 0.000 0.275 71 S C 1.135 175.641 174.600 -0.155 0.000 1.281 71 S CA 0.490 58.603 58.200 -0.146 0.000 1.050 71 S CB 0.876 64.049 63.200 -0.046 0.000 0.937 71 S HN 1.012 nan 8.310 nan 0.000 0.492 72 G N 1.926 110.673 108.800 -0.088 0.000 2.259 72 G HA2 -0.180 3.781 3.960 0.002 0.000 0.217 72 G HA3 -0.180 3.781 3.960 0.002 0.000 0.217 72 G C -0.334 174.671 174.900 0.174 0.000 1.001 72 G CA 0.264 45.417 45.100 0.088 0.000 0.627 72 G HN 0.963 nan 8.290 nan 0.000 0.501 73 Y N -2.030 118.283 120.300 0.021 0.000 2.638 73 Y HA 0.763 5.314 4.550 0.002 0.000 0.335 73 Y C 0.216 176.110 175.900 -0.011 0.000 1.155 73 Y CA -1.180 56.883 58.100 -0.062 0.000 1.046 73 Y CB 0.184 38.581 38.460 -0.107 0.000 1.303 73 Y HN -0.169 nan 8.280 nan 0.000 0.460 74 N N -0.062 118.692 118.700 0.090 0.000 2.412 74 N HA -0.016 4.725 4.740 0.002 0.000 0.184 74 N C -0.278 175.296 175.510 0.107 0.000 1.101 74 N CA 0.250 53.327 53.050 0.045 0.000 0.881 74 N CB 0.242 38.741 38.487 0.020 0.000 0.969 74 N HN 0.784 nan 8.380 nan 0.000 0.459 75 Q N 1.357 121.310 119.800 0.255 0.000 2.296 75 Q HA 0.130 4.472 4.340 0.002 0.000 0.262 75 Q C -0.805 175.377 176.000 0.303 0.000 0.981 75 Q CA 0.085 56.035 55.803 0.244 0.000 0.905 75 Q CB 0.529 29.413 28.738 0.243 0.000 1.186 75 Q HN -0.028 nan 8.270 nan 0.000 0.399 76 K N 1.848 122.353 120.400 0.176 0.000 2.123 76 K HA 0.360 4.681 4.320 0.002 0.000 0.259 76 K C -0.705 176.006 176.600 0.184 0.000 0.960 76 K CA -0.560 55.823 56.287 0.160 0.000 0.872 76 K CB 1.807 34.328 32.500 0.036 0.000 1.079 76 K HN 0.473 nan 8.250 nan 0.000 0.440 77 S N 1.157 117.016 115.700 0.265 0.000 2.565 77 S HA 0.221 4.693 4.470 0.002 0.000 0.276 77 S C -0.348 174.312 174.600 0.100 0.000 1.326 77 S CA -0.796 57.554 58.200 0.251 0.000 1.045 77 S CB 0.756 64.213 63.200 0.429 0.000 0.918 77 S HN 0.250 nan 8.310 nan 0.000 0.505 78 V N 3.879 123.810 119.914 0.028 0.000 2.472 78 V HA 0.556 4.677 4.120 0.002 0.000 0.290 78 V C -0.411 175.769 176.094 0.143 0.000 1.037 78 V CA -0.533 61.755 62.300 -0.019 0.000 0.908 78 V CB 1.520 33.162 31.823 -0.301 0.000 0.985 78 V HN 0.634 nan 8.190 nan 0.000 0.454 79 V N 5.613 125.666 119.914 0.231 0.000 2.569 79 V HA 0.485 4.606 4.120 0.002 0.000 0.301 79 V C -0.382 175.943 176.094 0.385 0.000 1.044 79 V CA -0.403 62.097 62.300 0.333 0.000 0.874 79 V CB 1.755 33.718 31.823 0.233 0.000 1.002 79 V HN 0.928 nan 8.190 nan 0.000 0.424 80 M N 5.126 125.021 119.600 0.492 0.000 2.294 80 M HA 0.754 5.236 4.480 0.002 0.000 0.335 80 M C -0.333 176.220 176.300 0.421 0.000 1.079 80 M CA -0.037 55.508 55.300 0.409 0.000 0.982 80 M CB 1.983 34.783 32.600 0.334 0.000 1.651 80 M HN 0.852 nan 8.290 nan 0.000 0.437 81 T N 2.673 117.439 114.554 0.353 0.000 2.893 81 T HA 0.717 5.069 4.350 0.002 0.000 0.291 81 T C -0.603 174.272 174.700 0.292 0.000 1.028 81 T CA -0.779 61.553 62.100 0.387 0.000 0.995 81 T CB 1.472 70.613 68.868 0.454 0.000 1.051 81 T HN 0.667 nan 8.240 nan 0.000 0.470 82 I N 2.351 123.063 120.570 0.235 0.000 2.439 82 I HA 0.266 4.438 4.170 0.002 0.000 0.285 82 I C 0.045 176.144 176.117 -0.030 0.000 1.021 82 I CA -0.852 60.519 61.300 0.118 0.000 1.091 82 I CB 2.093 40.180 38.000 0.146 0.000 1.242 82 I HN 0.719 nan 8.210 nan 0.000 0.439 83 T N 4.691 119.219 114.554 -0.043 0.000 2.834 83 T HA 0.203 4.554 4.350 0.002 0.000 0.298 83 T C 0.750 175.331 174.700 -0.199 0.000 0.966 83 T CA -0.391 61.624 62.100 -0.142 0.000 1.141 83 T CB 0.840 69.674 68.868 -0.056 0.000 0.905 83 T HN 0.749 nan 8.240 nan 0.000 0.535 84 G N 1.407 110.025 108.800 -0.303 0.000 2.544 84 G HA2 0.306 4.268 3.960 0.002 0.000 0.242 84 G HA3 0.306 4.268 3.960 0.002 0.000 0.242 84 G C 1.050 175.832 174.900 -0.196 0.000 1.247 84 G CA -0.311 44.626 45.100 -0.271 0.000 0.840 84 G HN 0.773 nan 8.290 nan 0.000 0.578 85 S N 0.035 115.628 115.700 -0.178 0.000 2.478 85 S HA 0.044 4.516 4.470 0.002 0.000 0.222 85 S C 1.537 176.067 174.600 -0.116 0.000 1.008 85 S CA 1.056 59.176 58.200 -0.134 0.000 0.928 85 S CB 0.232 63.355 63.200 -0.129 0.000 0.781 85 S HN 0.516 nan 8.310 nan 0.000 0.518 86 E N 1.820 121.942 120.200 -0.129 0.000 2.192 86 E HA 0.514 4.866 4.350 0.002 0.000 0.196 86 E C 0.470 177.003 176.600 -0.110 0.000 0.922 86 E CA 0.845 57.182 56.400 -0.106 0.000 0.924 86 E CB 0.435 30.076 29.700 -0.098 0.000 0.911 86 E HN 0.482 nan 8.360 nan 0.000 0.478 87 A N 1.355 124.091 122.820 -0.140 0.000 2.923 87 A HA 0.380 4.701 4.320 0.002 0.000 0.343 87 A C -2.156 175.296 177.584 -0.221 0.000 1.199 87 A CA -1.252 50.697 52.037 -0.146 0.000 0.878 87 A CB 0.374 19.296 19.000 -0.129 0.000 1.104 87 A HN 0.070 nan 8.150 nan 0.000 0.483 88 P HA -0.137 nan 4.420 nan 0.000 0.221 88 P C 0.693 177.782 177.300 -0.351 0.000 1.150 88 P CA 1.218 64.133 63.100 -0.309 0.000 0.800 88 P CB 0.132 31.722 31.700 -0.183 0.000 0.787 89 D N -0.553 119.745 120.400 -0.170 0.000 2.363 89 D HA -0.070 4.571 4.640 0.002 0.000 0.220 89 D C 0.212 176.497 176.300 -0.026 0.000 0.994 89 D CA 0.384 54.367 54.000 -0.029 0.000 0.890 89 D CB -0.261 40.548 40.800 0.015 0.000 0.906 89 D HN 0.236 nan 8.370 nan 0.000 0.530 90 E N -0.186 119.892 120.200 -0.204 0.000 2.156 90 E HA 0.316 4.668 4.350 0.002 0.000 0.279 90 E C -1.183 175.221 176.600 -0.326 0.000 0.965 90 E CA -0.635 55.682 56.400 -0.139 0.000 0.789 90 E CB 0.958 30.579 29.700 -0.132 0.000 1.098 90 E HN 0.118 nan 8.360 nan 0.000 0.397 91 W N 3.530 124.776 121.300 -0.091 0.000 2.573 91 W HA 0.412 5.073 4.660 0.002 0.000 0.326 91 W C -0.595 175.830 176.519 -0.157 0.000 1.049 91 W CA -0.612 56.671 57.345 -0.103 0.000 1.220 91 W CB 1.020 30.447 29.460 -0.054 0.000 1.373 91 W HN 0.256 nan 8.180 nan 0.000 0.507 92 I N 3.992 124.588 120.570 0.044 0.000 2.389 92 I HA 0.380 4.552 4.170 0.002 0.000 0.288 92 I C -0.452 175.635 176.117 -0.050 0.000 0.999 92 I CA -1.321 59.933 61.300 -0.077 0.000 1.129 92 I CB 1.059 38.932 38.000 -0.212 0.000 1.288 92 I HN 0.043 nan 8.210 nan 0.000 0.444 93 V N 7.629 127.493 119.914 -0.084 0.000 2.628 93 V HA 0.601 4.722 4.120 0.002 0.000 0.306 93 V C -0.256 175.844 176.094 0.010 0.000 1.045 93 V CA -0.755 61.453 62.300 -0.154 0.000 0.905 93 V CB 2.812 34.319 31.823 -0.528 0.000 0.997 93 V HN 0.624 nan 8.190 nan 0.000 0.436 94 I N 2.551 123.127 120.570 0.009 0.000 2.692 94 I HA 0.865 5.036 4.170 0.002 0.000 0.293 94 I C -0.189 176.019 176.117 0.150 0.000 1.200 94 I CA 0.191 61.575 61.300 0.140 0.000 1.036 94 I CB 1.978 40.112 38.000 0.223 0.000 1.258 94 I HN 0.824 nan 8.210 nan 0.000 0.421 95 G N 3.726 112.650 108.800 0.206 0.000 2.428 95 G HA2 0.699 4.660 3.960 0.002 0.000 0.304 95 G HA3 0.699 4.660 3.960 0.002 0.000 0.304 95 G C -1.362 173.693 174.900 0.258 0.000 1.303 95 G CA -0.156 45.049 45.100 0.175 0.000 0.825 95 G HN 1.014 nan 8.290 nan 0.000 0.484 96 G N -1.755 107.171 108.800 0.210 0.000 2.600 96 G HA2 0.694 4.655 3.960 0.002 0.000 0.293 96 G HA3 0.694 4.655 3.960 0.002 0.000 0.293 96 G C -1.367 173.734 174.900 0.334 0.000 1.408 96 G CA -0.163 45.114 45.100 0.294 0.000 0.782 96 G HN 1.532 nan 8.290 nan 0.000 0.482 97 H N -1.220 118.014 119.070 0.272 0.000 2.463 97 H HA 0.570 5.128 4.556 0.002 0.000 0.332 97 H C 0.971 176.367 175.328 0.113 0.000 1.127 97 H CA -0.839 55.343 56.048 0.224 0.000 1.238 97 H CB 1.532 31.401 29.762 0.178 0.000 1.478 97 H HN 0.488 nan 8.280 nan 0.000 0.499 98 L N -0.910 120.402 121.223 0.148 0.000 2.529 98 L HA 0.198 4.540 4.340 0.002 0.000 0.223 98 L C 0.149 177.046 176.870 0.046 0.000 1.113 98 L CA -0.058 54.801 54.840 0.032 0.000 0.861 98 L CB -0.627 41.423 42.059 -0.014 0.000 1.012 98 L HN 0.680 nan 8.230 nan 0.000 0.461 99 D N 0.591 121.090 120.400 0.164 0.000 2.354 99 D HA 0.466 5.107 4.640 0.002 0.000 0.247 99 D C 0.102 176.511 176.300 0.182 0.000 1.138 99 D CA 0.125 54.198 54.000 0.121 0.000 0.958 99 D CB 1.381 42.202 40.800 0.036 0.000 1.144 99 D HN 0.300 nan 8.370 nan 0.000 0.458 100 S N -1.314 114.468 115.700 0.137 0.000 2.661 100 S HA 0.740 5.211 4.470 0.002 0.000 0.285 100 S C -0.603 174.081 174.600 0.140 0.000 1.138 100 S CA -0.730 57.544 58.200 0.123 0.000 0.855 100 S CB 2.084 65.329 63.200 0.074 0.000 1.136 100 S HN 0.794 nan 8.310 nan 0.000 0.484 101 T N -0.372 114.176 114.554 -0.010 0.000 2.786 101 T HA 0.524 4.875 4.350 0.002 0.000 0.316 101 T C -0.707 173.845 174.700 -0.246 0.000 1.503 101 T CA -0.251 61.797 62.100 -0.085 0.000 1.019 101 T CB 1.069 69.914 68.868 -0.039 0.000 1.415 101 T HN 1.200 nan 8.240 nan 0.000 0.496 102 I N -0.142 120.309 120.570 -0.199 0.000 4.338 102 I HA 0.759 4.931 4.170 0.002 0.000 0.329 102 I C 0.620 176.761 176.117 0.041 0.000 1.378 102 I CA -0.422 60.831 61.300 -0.077 0.000 1.170 102 I CB 0.647 38.610 38.000 -0.061 0.000 1.206 102 I HN 0.883 nan 8.210 nan 0.000 0.432 103 G N 1.019 109.814 108.800 -0.009 0.000 2.352 103 G HA2 0.040 4.001 3.960 0.002 0.000 0.302 103 G HA3 0.040 4.001 3.960 0.002 0.000 0.302 103 G C -0.004 174.958 174.900 0.104 0.000 1.370 103 G CA -0.003 45.177 45.100 0.134 0.000 0.918 103 G HN -0.013 nan 8.290 nan 0.000 0.610 104 S N -0.630 115.144 115.700 0.123 0.000 2.469 104 S HA -0.158 4.313 4.470 0.002 0.000 0.238 104 S C 1.442 176.109 174.600 0.111 0.000 0.998 104 S CA 1.960 60.228 58.200 0.114 0.000 0.957 104 S CB -0.385 62.861 63.200 0.077 0.000 0.764 104 S HN 1.380 nan 8.310 nan 0.000 0.514 105 H N 0.634 119.640 119.070 -0.108 0.000 2.655 105 H HA 0.425 4.982 4.556 0.002 0.000 0.309 105 H C -0.707 174.483 175.328 -0.231 0.000 1.180 105 H CA -0.479 55.494 56.048 -0.126 0.000 1.087 105 H CB -1.737 27.979 29.762 -0.078 0.000 1.494 105 H HN 0.021 nan 8.280 nan 0.000 0.515 106 T N 2.694 116.945 114.554 -0.506 0.000 2.767 106 T HA 0.308 4.659 4.350 0.002 0.000 0.288 106 T C 0.343 174.653 174.700 -0.649 0.000 0.963 106 T CA -0.552 61.078 62.100 -0.784 0.000 1.019 106 T CB 0.775 68.879 68.868 -1.274 0.000 0.923 106 T HN 0.777 nan 8.240 nan 0.000 0.468 107 N N 1.355 119.827 118.700 -0.380 0.000 3.201 107 N HA 0.380 5.122 4.740 0.002 0.000 0.344 107 N C 0.841 176.288 175.510 -0.105 0.000 1.465 107 N CA -0.923 52.019 53.050 -0.180 0.000 0.731 107 N CB 0.528 38.942 38.487 -0.121 0.000 1.677 107 N HN 0.157 nan 8.380 nan 0.000 0.631 108 E N -0.396 119.779 120.200 -0.041 0.000 2.097 108 E HA -0.234 4.117 4.350 0.002 0.000 0.196 108 E C 1.022 177.606 176.600 -0.027 0.000 1.000 108 E CA 1.856 58.248 56.400 -0.013 0.000 0.804 108 E CB -0.277 29.421 29.700 -0.004 0.000 0.740 108 E HN 0.607 nan 8.360 nan 0.000 0.454 109 Q N 0.192 119.962 119.800 -0.050 0.000 2.425 109 Q HA 0.114 4.455 4.340 0.002 0.000 0.204 109 Q C 0.425 176.380 176.000 -0.074 0.000 0.933 109 Q CA -0.057 55.716 55.803 -0.051 0.000 0.939 109 Q CB 0.493 29.202 28.738 -0.048 0.000 1.044 109 Q HN -0.083 nan 8.270 nan 0.000 0.513 110 S N 0.494 116.124 115.700 -0.116 0.000 2.546 110 S HA 0.079 4.550 4.470 0.002 0.000 0.290 110 S C -0.144 174.396 174.600 -0.100 0.000 1.290 110 S CA -0.235 57.871 58.200 -0.157 0.000 1.069 110 S CB 0.568 63.609 63.200 -0.264 0.000 0.846 110 S HN 0.055 nan 8.310 nan 0.000 0.495 111 V N 3.698 123.562 119.914 -0.084 0.000 2.353 111 V HA 0.522 4.643 4.120 0.002 0.000 0.264 111 V C 0.349 176.416 176.094 -0.044 0.000 1.049 111 V CA -0.356 61.915 62.300 -0.048 0.000 0.896 111 V CB 0.471 32.272 31.823 -0.037 0.000 1.025 111 V HN 0.926 nan 8.190 nan 0.000 0.475 112 A N 7.818 130.623 122.820 -0.026 0.000 2.893 112 A HA 0.624 4.945 4.320 0.002 0.000 0.333 112 A C -1.454 176.139 177.584 0.014 0.000 1.152 112 A CA -1.128 50.901 52.037 -0.014 0.000 0.782 112 A CB 0.936 19.918 19.000 -0.029 0.000 1.108 112 A HN 0.574 nan 8.150 nan 0.000 0.469 113 P HA -0.101 nan 4.420 nan 0.000 0.218 113 P C 1.174 178.487 177.300 0.022 0.000 1.149 113 P CA 1.682 64.793 63.100 0.018 0.000 0.817 113 P CB -0.037 31.667 31.700 0.008 0.000 0.785 114 G N 0.356 109.173 108.800 0.028 0.000 2.412 114 G HA2 -0.218 3.744 3.960 0.002 0.000 0.297 114 G HA3 -0.218 3.744 3.960 0.002 0.000 0.297 114 G C 1.122 176.032 174.900 0.017 0.000 0.965 114 G CA 0.415 45.537 45.100 0.036 0.000 1.134 114 G HN 0.552 nan 8.290 nan 0.000 0.511 115 A N -0.476 122.352 122.820 0.014 0.000 1.877 115 A HA 0.022 4.343 4.320 0.002 0.000 0.216 115 A C 2.126 179.712 177.584 0.004 0.000 1.186 115 A CA 2.290 54.332 52.037 0.009 0.000 0.620 115 A CB -0.184 18.823 19.000 0.013 0.000 0.822 115 A HN 0.524 nan 8.150 nan 0.000 0.443 116 D N -0.743 119.659 120.400 0.003 0.000 2.201 116 D HA -0.013 4.628 4.640 0.002 0.000 0.209 116 D C -0.189 176.098 176.300 -0.022 0.000 0.961 116 D CA 0.707 54.700 54.000 -0.011 0.000 0.861 116 D CB -0.013 40.778 40.800 -0.015 0.000 0.997 116 D HN 0.267 nan 8.370 nan 0.000 0.486 117 D N 0.070 120.478 120.400 0.013 0.000 2.485 117 D HA 0.175 4.816 4.640 0.002 0.000 0.229 117 D C -1.177 175.142 176.300 0.032 0.000 1.101 117 D CA -0.275 53.753 54.000 0.047 0.000 0.906 117 D CB 0.473 41.362 40.800 0.149 0.000 1.019 117 D HN -0.151 nan 8.370 nan 0.000 0.516 118 D N 2.108 122.421 120.400 -0.145 0.000 2.895 118 D HA 0.267 4.908 4.640 0.002 0.000 0.350 118 D C 1.133 177.339 176.300 -0.157 0.000 1.389 118 D CA -0.242 53.607 54.000 -0.251 0.000 0.812 118 D CB 0.308 40.683 40.800 -0.709 0.000 1.164 118 D HN 0.268 nan 8.370 nan 0.000 0.455 119 A N -0.280 122.496 122.820 -0.072 0.000 1.972 119 A HA -0.132 4.189 4.320 0.002 0.000 0.219 119 A C 2.220 179.806 177.584 0.004 0.000 1.169 119 A CA 1.868 53.890 52.037 -0.025 0.000 0.635 119 A CB -0.474 18.520 19.000 -0.010 0.000 0.810 119 A HN 0.405 nan 8.150 nan 0.000 0.446 120 S N -0.432 115.260 115.700 -0.015 0.000 2.382 120 S HA -0.009 4.463 4.470 0.002 0.000 0.228 120 S C 2.004 176.603 174.600 -0.002 0.000 1.027 120 S CA 1.363 59.559 58.200 -0.006 0.000 0.991 120 S CB -1.091 62.086 63.200 -0.038 0.000 0.823 120 S HN 0.635 nan 8.310 nan 0.000 0.469 121 G N 1.618 110.404 108.800 -0.025 0.000 2.421 121 G HA2 0.016 3.977 3.960 0.002 0.000 0.217 121 G HA3 0.016 3.977 3.960 0.002 0.000 0.217 121 G C 1.345 176.297 174.900 0.087 0.000 1.143 121 G CA 0.713 45.821 45.100 0.013 0.000 0.784 121 G HN 0.455 nan 8.290 nan 0.000 0.541 122 I N 1.812 122.436 120.570 0.090 0.000 2.286 122 I HA -0.014 4.157 4.170 0.002 0.000 0.245 122 I C 3.169 179.426 176.117 0.233 0.000 1.104 122 I CA 0.904 62.316 61.300 0.187 0.000 1.397 122 I CB -1.190 36.895 38.000 0.143 0.000 1.072 122 I HN 0.240 nan 8.210 nan 0.000 0.417 123 A N 0.777 123.697 122.820 0.167 0.000 1.933 123 A HA -0.093 4.229 4.320 0.002 0.000 0.218 123 A C 2.550 180.215 177.584 0.134 0.000 1.175 123 A CA 1.841 53.978 52.037 0.166 0.000 0.628 123 A CB -0.669 18.405 19.000 0.123 0.000 0.814 123 A HN 0.394 nan 8.150 nan 0.000 0.444 124 A N -0.571 122.317 122.820 0.113 0.000 1.873 124 A HA 0.037 4.358 4.320 0.002 0.000 0.215 124 A C 2.211 179.856 177.584 0.102 0.000 1.186 124 A CA 1.684 53.782 52.037 0.102 0.000 0.616 124 A CB -0.890 18.173 19.000 0.105 0.000 0.823 124 A HN 0.374 nan 8.150 nan 0.000 0.442 125 V N -0.097 119.898 119.914 0.135 0.000 2.343 125 V HA -0.225 3.897 4.120 0.002 0.000 0.247 125 V C 2.730 178.799 176.094 -0.041 0.000 1.051 125 V CA 2.449 64.816 62.300 0.112 0.000 1.036 125 V CB -1.333 30.612 31.823 0.203 0.000 0.654 125 V HN 0.601 nan 8.190 nan 0.000 0.451 126 T N -0.284 114.314 114.554 0.074 0.000 2.720 126 T HA -0.240 4.111 4.350 0.002 0.000 0.268 126 T C 1.929 176.574 174.700 -0.092 0.000 1.037 126 T CA 1.871 63.977 62.100 0.010 0.000 1.144 126 T CB -0.238 68.815 68.868 0.309 0.000 0.864 126 T HN 0.520 nan 8.240 nan 0.000 0.444 127 E N 0.895 121.085 120.200 -0.016 0.000 2.150 127 E HA -0.069 4.282 4.350 0.002 0.000 0.193 127 E C 2.031 178.580 176.600 -0.084 0.000 0.985 127 E CA 0.631 57.011 56.400 -0.035 0.000 0.814 127 E CB -0.534 29.173 29.700 0.012 0.000 0.752 127 E HN 0.274 nan 8.360 nan 0.000 0.466 128 V N 0.645 120.510 119.914 -0.081 0.000 2.343 128 V HA -0.235 3.886 4.120 0.002 0.000 0.247 128 V C 2.327 178.293 176.094 -0.213 0.000 1.051 128 V CA 1.761 64.014 62.300 -0.078 0.000 1.036 128 V CB -0.412 31.435 31.823 0.040 0.000 0.654 128 V HN 0.324 nan 8.190 nan 0.000 0.451 129 I N -0.421 119.899 120.570 -0.416 0.000 2.179 129 I HA -0.251 3.920 4.170 0.002 0.000 0.242 129 I C 2.741 178.641 176.117 -0.362 0.000 1.088 129 I CA 1.714 62.645 61.300 -0.614 0.000 1.357 129 I CB -0.484 36.956 38.000 -0.934 0.000 1.051 129 I HN 0.214 nan 8.210 nan 0.000 0.409 130 R N 0.907 121.247 120.500 -0.266 0.000 2.083 130 R HA -0.174 4.167 4.340 0.002 0.000 0.237 130 R C 2.321 178.503 176.300 -0.196 0.000 1.137 130 R CA 1.865 57.852 56.100 -0.188 0.000 0.951 130 R CB -0.264 29.962 30.300 -0.123 0.000 0.851 130 R HN 0.168 nan 8.270 nan 0.000 0.434 131 V N 1.387 121.183 119.914 -0.197 0.000 2.343 131 V HA -0.239 3.882 4.120 0.002 0.000 0.247 131 V C 2.352 178.226 176.094 -0.366 0.000 1.051 131 V CA 1.627 63.779 62.300 -0.248 0.000 1.036 131 V CB -0.338 31.376 31.823 -0.182 0.000 0.654 131 V HN 0.358 nan 8.190 nan 0.000 0.451 132 L N -0.523 120.525 121.223 -0.292 0.000 2.141 132 L HA -0.108 4.234 4.340 0.002 0.000 0.209 132 L C 2.571 179.327 176.870 -0.191 0.000 1.094 132 L CA 1.242 55.921 54.840 -0.268 0.000 0.763 132 L CB -0.533 41.462 42.059 -0.107 0.000 0.908 132 L HN 0.311 nan 8.230 nan 0.000 0.437 133 S N -0.272 115.314 115.700 -0.190 0.000 2.345 133 S HA -0.188 4.283 4.470 0.002 0.000 0.220 133 S C 1.845 176.349 174.600 -0.161 0.000 1.031 133 S CA 1.128 59.241 58.200 -0.146 0.000 0.996 133 S CB -0.145 62.964 63.200 -0.152 0.000 0.882 133 S HN 0.308 nan 8.310 nan 0.000 0.445 134 E N 1.734 121.810 120.200 -0.207 0.000 2.209 134 E HA -0.019 4.332 4.350 0.002 0.000 0.196 134 E C 1.059 177.509 176.600 -0.251 0.000 0.993 134 E CA 0.784 57.062 56.400 -0.204 0.000 0.819 134 E CB -0.093 29.480 29.700 -0.211 0.000 0.745 134 E HN 0.355 nan 8.360 nan 0.000 0.477 135 N N 0.576 119.044 118.700 -0.387 0.000 2.235 135 N HA 0.034 4.775 4.740 0.002 0.000 0.209 135 N C -0.660 174.739 175.510 -0.185 0.000 1.122 135 N CA -0.009 52.771 53.050 -0.450 0.000 0.845 135 N CB 0.255 38.005 38.487 -1.228 0.000 1.004 135 N HN 0.142 nan 8.380 nan 0.000 0.499 136 N N 1.484 120.123 118.700 -0.101 0.000 2.689 136 N HA -0.236 4.505 4.740 0.002 0.000 0.263 136 N C -0.567 175.008 175.510 0.108 0.000 0.987 136 N CA 0.508 53.559 53.050 0.001 0.000 0.782 136 N CB -1.218 37.267 38.487 -0.002 0.000 0.903 136 N HN 0.309 nan 8.380 nan 0.000 0.547 137 F N 1.556 121.493 119.950 -0.021 0.000 2.538 137 F HA 0.136 4.664 4.527 0.002 0.000 0.371 137 F C 0.805 176.656 175.800 0.086 0.000 1.087 137 F CA -0.118 57.960 58.000 0.130 0.000 1.250 137 F CB 0.750 39.855 39.000 0.175 0.000 1.110 137 F HN 0.150 nan 8.300 nan 0.000 0.570 138 Q N 8.943 128.444 119.800 -0.499 0.000 2.523 138 Q HA 0.412 4.754 4.340 0.002 0.000 0.251 138 Q C -2.733 172.806 176.000 -0.769 0.000 1.033 138 Q CA -2.511 52.997 55.803 -0.491 0.000 0.746 138 Q CB 0.723 29.329 28.738 -0.221 0.000 1.189 138 Q HN 0.361 nan 8.270 nan 0.000 0.508 139 P HA 0.078 nan 4.420 nan 0.000 0.269 139 P C -0.347 176.743 177.300 -0.350 0.000 1.215 139 P CA -0.093 62.604 63.100 -0.672 0.000 0.780 139 P CB 1.295 32.764 31.700 -0.386 0.000 0.898 140 K N 0.526 120.778 120.400 -0.247 0.000 2.186 140 K HA 0.049 4.371 4.320 0.002 0.000 0.202 140 K C 1.278 177.755 176.600 -0.206 0.000 1.052 140 K CA 0.804 56.978 56.287 -0.189 0.000 0.965 140 K CB 0.133 32.551 32.500 -0.136 0.000 0.746 140 K HN 0.360 nan 8.250 nan 0.000 0.457 141 R N 0.110 120.478 120.500 -0.219 0.000 2.596 141 R HA 0.302 4.643 4.340 0.002 0.000 0.267 141 R C -0.476 175.602 176.300 -0.370 0.000 1.026 141 R CA -0.405 55.528 56.100 -0.278 0.000 1.087 141 R CB 1.773 31.933 30.300 -0.234 0.000 1.132 141 R HN -0.059 nan 8.270 nan 0.000 0.531 142 S N 1.261 116.599 115.700 -0.603 0.000 2.565 142 S HA 0.386 4.857 4.470 0.002 0.000 0.274 142 S C -0.018 174.229 174.600 -0.589 0.000 1.309 142 S CA -0.361 57.331 58.200 -0.847 0.000 1.043 142 S CB 0.477 62.548 63.200 -1.882 0.000 0.939 142 S HN 0.296 nan 8.310 nan 0.000 0.504 143 I N 1.852 122.242 120.570 -0.299 0.000 2.509 143 I HA 0.617 4.788 4.170 0.002 0.000 0.293 143 I C -0.267 175.886 176.117 0.061 0.000 1.020 143 I CA -0.840 60.373 61.300 -0.145 0.000 1.088 143 I CB 1.911 39.759 38.000 -0.253 0.000 1.267 143 I HN 0.606 nan 8.210 nan 0.000 0.430 144 A N 6.063 128.898 122.820 0.025 0.000 2.319 144 A HA 0.788 5.109 4.320 0.002 0.000 0.310 144 A C -1.234 176.235 177.584 -0.192 0.000 1.152 144 A CA -0.311 51.790 52.037 0.107 0.000 0.783 144 A CB 0.430 19.582 19.000 0.253 0.000 1.184 144 A HN 0.522 nan 8.150 nan 0.000 0.474 145 F N 2.356 122.363 119.950 0.095 0.000 2.404 145 F HA 0.604 5.132 4.527 0.002 0.000 0.354 145 F C 0.457 176.341 175.800 0.141 0.000 1.122 145 F CA -0.166 57.825 58.000 -0.015 0.000 1.080 145 F CB 1.653 40.450 39.000 -0.338 0.000 1.131 145 F HN 0.395 nan 8.300 nan 0.000 0.471 146 M N 3.186 122.934 119.600 0.245 0.000 2.465 146 M HA 0.700 5.182 4.480 0.002 0.000 0.316 146 M C -0.769 175.515 176.300 -0.027 0.000 1.121 146 M CA -0.906 54.447 55.300 0.089 0.000 0.934 146 M CB 2.388 34.849 32.600 -0.231 0.000 1.692 146 M HN 0.598 nan 8.290 nan 0.000 0.444 147 A N 2.995 125.797 122.820 -0.031 0.000 2.431 147 A HA 0.666 4.988 4.320 0.002 0.000 0.318 147 A C -1.451 176.092 177.584 -0.068 0.000 1.330 147 A CA -0.555 51.442 52.037 -0.067 0.000 0.804 147 A CB 0.084 18.989 19.000 -0.159 0.000 1.135 147 A HN 0.720 nan 8.150 nan 0.000 0.483 148 Y N 1.116 121.531 120.300 0.192 0.000 2.346 148 Y HA 0.449 5.000 4.550 0.002 0.000 0.330 148 Y C 0.983 176.946 175.900 0.106 0.000 1.178 148 Y CA 0.253 58.444 58.100 0.150 0.000 1.331 148 Y CB 0.765 39.301 38.460 0.127 0.000 1.253 148 Y HN 0.733 nan 8.280 nan 0.000 0.529 149 A N 1.966 124.928 122.820 0.237 0.000 2.269 149 A HA 0.699 5.021 4.320 0.002 0.000 0.319 149 A C 0.716 178.253 177.584 -0.078 0.000 1.110 149 A CA -0.493 51.615 52.037 0.118 0.000 0.847 149 A CB -0.035 19.112 19.000 0.245 0.000 1.161 149 A HN 1.645 nan 8.150 nan 0.000 0.497 150 A N -0.290 122.381 122.820 -0.249 0.000 2.748 150 A HA -0.188 4.133 4.320 0.002 0.000 0.297 150 A C 1.264 178.553 177.584 -0.491 0.000 1.508 150 A CA 1.414 53.092 52.037 -0.598 0.000 0.799 150 A CB -1.719 16.662 19.000 -1.031 0.000 1.011 150 A HN 0.957 nan 8.150 nan 0.000 0.500 151 E N 0.117 120.111 120.200 -0.345 0.000 2.076 151 E HA -0.150 4.202 4.350 0.002 0.000 0.190 151 E C 1.492 177.839 176.600 -0.422 0.000 0.979 151 E CA 1.207 57.375 56.400 -0.386 0.000 0.807 151 E CB -0.101 29.322 29.700 -0.462 0.000 0.761 151 E HN 0.764 nan 8.360 nan 0.000 0.454 152 E N 0.316 120.266 120.200 -0.417 0.000 2.401 152 E HA -0.087 4.264 4.350 0.002 0.000 0.199 152 E C 1.062 177.516 176.600 -0.242 0.000 1.023 152 E CA 0.337 56.579 56.400 -0.264 0.000 0.859 152 E CB 0.295 29.906 29.700 -0.148 0.000 0.780 152 E HN 0.038 nan 8.360 nan 0.000 0.523 153 V N -0.291 119.375 119.914 -0.413 0.000 2.940 153 V HA 0.341 4.462 4.120 0.002 0.000 0.366 153 V C 0.486 176.361 176.094 -0.366 0.000 1.353 153 V CA 0.668 62.709 62.300 -0.432 0.000 1.232 153 V CB 0.285 31.607 31.823 -0.836 0.000 1.278 153 V HN 0.315 nan 8.190 nan 0.000 0.546 154 G N 1.029 109.660 108.800 -0.282 0.000 2.157 154 G HA2 -0.140 3.822 3.960 0.002 0.000 0.118 154 G HA3 -0.140 3.822 3.960 0.002 0.000 0.118 154 G C 0.315 175.067 174.900 -0.246 0.000 1.032 154 G CA -0.312 44.652 45.100 -0.227 0.000 0.697 154 G HN 0.861 nan 8.290 nan 0.000 0.495 155 L N -1.659 119.394 121.223 -0.283 0.000 3.829 155 L HA -0.314 4.027 4.340 0.002 0.000 0.440 155 L C 2.147 178.844 176.870 -0.289 0.000 1.192 155 L CA 1.269 55.929 54.840 -0.299 0.000 0.848 155 L CB -1.342 40.540 42.059 -0.295 0.000 1.744 155 L HN 0.481 nan 8.230 nan 0.000 0.920 156 R N 0.523 120.846 120.500 -0.296 0.000 2.090 156 R HA -0.039 4.302 4.340 0.002 0.000 0.228 156 R C 2.310 178.457 176.300 -0.254 0.000 1.110 156 R CA 1.454 57.411 56.100 -0.238 0.000 0.973 156 R CB -0.235 29.926 30.300 -0.233 0.000 0.869 156 R HN 0.607 nan 8.270 nan 0.000 0.440 157 G N 0.348 108.969 108.800 -0.300 0.000 2.414 157 G HA2 -0.272 3.689 3.960 0.002 0.000 0.215 157 G HA3 -0.272 3.689 3.960 0.002 0.000 0.215 157 G C 1.477 176.291 174.900 -0.143 0.000 1.188 157 G CA 0.961 45.872 45.100 -0.315 0.000 0.783 157 G HN 0.443 nan 8.290 nan 0.000 0.537 158 S N -0.199 115.307 115.700 -0.325 0.000 2.423 158 S HA -0.086 4.385 4.470 0.002 0.000 0.231 158 S C 2.152 176.420 174.600 -0.553 0.000 1.014 158 S CA 1.431 59.250 58.200 -0.635 0.000 0.965 158 S CB -0.270 62.210 63.200 -1.200 0.000 0.785 158 S HN 0.482 nan 8.310 nan 0.000 0.495 159 Q N 0.934 120.500 119.800 -0.390 0.000 2.084 159 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 159 Q C 1.437 177.307 176.000 -0.216 0.000 0.978 159 Q CA 1.758 57.379 55.803 -0.303 0.000 0.844 159 Q CB -0.161 28.449 28.738 -0.213 0.000 0.898 159 Q HN 0.519 nan 8.270 nan 0.000 0.426 160 D N 0.145 120.472 120.400 -0.122 0.000 2.097 160 D HA -0.133 4.509 4.640 0.002 0.000 0.195 160 D C 1.924 178.218 176.300 -0.009 0.000 0.989 160 D CA 0.929 54.930 54.000 0.002 0.000 0.827 160 D CB -0.156 40.756 40.800 0.186 0.000 0.966 160 D HN 0.211 nan 8.370 nan 0.000 0.456 161 L N 0.487 121.691 121.223 -0.031 0.000 2.046 161 L HA -0.128 4.214 4.340 0.002 0.000 0.208 161 L C 2.464 179.167 176.870 -0.279 0.000 1.077 161 L CA 1.167 55.971 54.840 -0.061 0.000 0.747 161 L CB -0.340 41.735 42.059 0.027 0.000 0.896 161 L HN -0.028 nan 8.230 nan 0.000 0.432 162 A N -0.059 122.356 122.820 -0.675 0.000 1.930 162 A HA -0.182 4.140 4.320 0.002 0.000 0.217 162 A C 2.035 179.543 177.584 -0.128 0.000 1.175 162 A CA 1.748 53.269 52.037 -0.860 0.000 0.627 162 A CB -0.459 17.870 19.000 -1.119 0.000 0.815 162 A HN 0.423 nan 8.150 nan 0.000 0.443 163 N N -0.657 117.981 118.700 -0.102 0.000 2.354 163 N HA -0.110 4.631 4.740 0.002 0.000 0.179 163 N C 1.844 177.401 175.510 0.079 0.000 1.021 163 N CA 1.227 54.283 53.050 0.011 0.000 0.887 163 N CB -0.299 38.173 38.487 -0.024 0.000 0.974 163 N HN 0.797 nan 8.380 nan 0.000 0.437 164 Q N -0.417 119.439 119.800 0.093 0.000 2.046 164 Q HA -0.132 4.209 4.340 0.002 0.000 0.200 164 Q C 1.331 177.465 176.000 0.224 0.000 0.975 164 Q CA 1.138 57.027 55.803 0.142 0.000 0.836 164 Q CB -0.072 28.762 28.738 0.160 0.000 0.896 164 Q HN 0.238 nan 8.270 nan 0.000 0.428 165 Y N 1.133 121.462 120.300 0.049 0.000 2.200 165 Y HA -0.142 4.410 4.550 0.002 0.000 0.290 165 Y C 2.338 178.325 175.900 0.145 0.000 1.137 165 Y CA 1.415 59.552 58.100 0.062 0.000 1.163 165 Y CB -0.238 38.303 38.460 0.135 0.000 0.988 165 Y HN 0.109 nan 8.280 nan 0.000 0.518 166 K N -0.040 120.600 120.400 0.401 0.000 2.057 166 K HA -0.171 4.150 4.320 0.002 0.000 0.207 166 K C 2.374 179.077 176.600 0.172 0.000 1.049 166 K CA 1.604 58.100 56.287 0.348 0.000 0.931 166 K CB -0.173 32.482 32.500 0.258 0.000 0.714 166 K HN 0.382 nan 8.250 nan 0.000 0.440 167 S N 0.268 116.041 115.700 0.122 0.000 2.387 167 S HA -0.104 4.368 4.470 0.002 0.000 0.226 167 S C 1.510 176.139 174.600 0.048 0.000 1.026 167 S CA 0.940 59.181 58.200 0.068 0.000 0.972 167 S CB -0.146 63.084 63.200 0.052 0.000 0.814 167 S HN 0.344 nan 8.310 nan 0.000 0.477 168 E N 0.911 121.132 120.200 0.036 0.000 2.516 168 E HA 0.181 4.532 4.350 0.002 0.000 0.199 168 E C 1.234 177.830 176.600 -0.006 0.000 1.069 168 E CA 0.194 56.585 56.400 -0.015 0.000 0.876 168 E CB -0.490 29.154 29.700 -0.094 0.000 0.843 168 E HN 0.782 nan 8.360 nan 0.000 0.530 169 G N 2.196 111.024 108.800 0.046 0.000 2.166 169 G HA2 -0.355 3.607 3.960 0.002 0.000 0.260 169 G HA3 -0.355 3.607 3.960 0.002 0.000 0.260 169 G C 0.176 175.125 174.900 0.082 0.000 0.986 169 G CA 0.354 45.498 45.100 0.072 0.000 0.683 169 G HN 0.201 nan 8.290 nan 0.000 0.527 170 K N 0.419 120.830 120.400 0.019 0.000 2.436 170 K HA 0.079 4.400 4.320 0.002 0.000 0.275 170 K C 0.534 177.219 176.600 0.142 0.000 0.999 170 K CA 0.016 56.289 56.287 -0.022 0.000 0.980 170 K CB 0.273 32.498 32.500 -0.458 0.000 0.919 170 K HN 0.345 nan 8.250 nan 0.000 0.484 171 N N 3.120 121.953 118.700 0.221 0.000 2.645 171 N HA 0.077 4.818 4.740 0.002 0.000 0.233 171 N C -1.118 174.507 175.510 0.193 0.000 1.058 171 N CA -0.435 52.749 53.050 0.222 0.000 0.942 171 N CB 0.590 39.177 38.487 0.168 0.000 1.210 171 N HN 0.120 nan 8.380 nan 0.000 0.512 172 V N 4.358 124.289 119.914 0.027 0.000 2.389 172 V HA 0.039 4.160 4.120 0.002 0.000 0.264 172 V C 1.498 177.571 176.094 -0.035 0.000 1.049 172 V CA -0.341 61.885 62.300 -0.124 0.000 0.932 172 V CB 1.171 32.604 31.823 -0.651 0.000 1.011 172 V HN 0.467 nan 8.190 nan 0.000 0.475 173 V N 3.748 123.636 119.914 -0.043 0.000 2.453 173 V HA -0.006 4.115 4.120 0.002 0.000 0.247 173 V C 0.932 176.911 176.094 -0.191 0.000 1.048 173 V CA 1.630 63.879 62.300 -0.084 0.000 1.049 173 V CB -0.025 31.727 31.823 -0.118 0.000 0.672 173 V HN 1.013 nan 8.190 nan 0.000 0.457 174 S N -1.448 114.098 115.700 -0.257 0.000 2.565 174 S HA 0.776 5.247 4.470 0.002 0.000 0.274 174 S C -0.993 173.451 174.600 -0.259 0.000 1.144 174 S CA -0.155 57.772 58.200 -0.455 0.000 0.849 174 S CB 1.961 64.528 63.200 -1.055 0.000 1.103 174 S HN 0.703 nan 8.310 nan 0.000 0.455 175 A N 1.525 124.264 122.820 -0.135 0.000 2.357 175 A HA 0.760 5.081 4.320 0.002 0.000 0.295 175 A C -1.153 176.562 177.584 0.217 0.000 1.121 175 A CA -0.577 51.382 52.037 -0.131 0.000 0.742 175 A CB 1.025 19.692 19.000 -0.555 0.000 1.181 175 A HN 1.178 nan 8.150 nan 0.000 0.454 176 L N 1.793 123.119 121.223 0.173 0.000 2.295 176 L HA 0.726 5.068 4.340 0.002 0.000 0.285 176 L C -0.124 176.850 176.870 0.173 0.000 1.035 176 L CA -0.126 54.786 54.840 0.121 0.000 0.806 176 L CB 1.729 43.666 42.059 -0.205 0.000 1.214 176 L HN 0.778 nan 8.230 nan 0.000 0.426 177 Q N 4.196 124.113 119.800 0.196 0.000 2.337 177 Q HA 0.659 5.001 4.340 0.002 0.000 0.266 177 Q C -1.998 174.115 176.000 0.188 0.000 1.023 177 Q CA -0.263 55.701 55.803 0.269 0.000 0.829 177 Q CB 1.633 30.590 28.738 0.366 0.000 1.306 177 Q HN 0.725 nan 8.270 nan 0.000 0.449 178 L N 3.610 124.953 121.223 0.201 0.000 2.345 178 L HA 0.507 4.848 4.340 0.002 0.000 0.274 178 L C -1.038 175.904 176.870 0.120 0.000 0.999 178 L CA -0.657 54.258 54.840 0.125 0.000 0.849 178 L CB 1.663 43.785 42.059 0.105 0.000 1.220 178 L HN 0.630 nan 8.230 nan 0.000 0.422 179 D N 6.571 127.045 120.400 0.123 0.000 2.389 179 D HA 0.516 5.157 4.640 0.002 0.000 0.256 179 D C -0.525 175.851 176.300 0.127 0.000 1.239 179 D CA -0.176 53.913 54.000 0.148 0.000 0.925 179 D CB 0.869 41.828 40.800 0.265 0.000 1.145 179 D HN 0.436 nan 8.370 nan 0.000 0.542 180 M N 1.674 121.252 119.600 -0.036 0.000 4.041 180 M HA -0.167 4.315 4.480 0.002 0.000 0.157 180 M C -0.078 175.972 176.300 -0.417 0.000 1.531 180 M CA 0.559 55.769 55.300 -0.149 0.000 1.095 180 M CB -1.211 31.341 32.600 -0.080 0.000 1.346 180 M HN 0.449 nan 8.290 nan 0.000 0.198 181 T N -2.898 111.388 114.554 -0.446 0.000 3.192 181 T HA 0.290 4.641 4.350 0.002 0.000 0.295 181 T C 0.360 174.857 174.700 -0.338 0.000 0.947 181 T CA 0.051 61.622 62.100 -0.880 0.000 0.916 181 T CB 0.134 68.440 68.868 -0.936 0.000 1.169 181 T HN 0.588 nan 8.240 nan 0.000 0.540 182 N N 0.860 119.529 118.700 -0.053 0.000 2.351 182 N HA 0.270 5.011 4.740 0.002 0.000 0.254 182 N C -1.481 174.140 175.510 0.185 0.000 1.241 182 N CA -0.612 52.521 53.050 0.138 0.000 0.883 182 N CB 0.400 38.931 38.487 0.075 0.000 1.202 182 N HN 0.613 nan 8.380 nan 0.000 0.512 183 Y N 0.329 120.634 120.300 0.007 0.000 2.333 183 Y HA 0.354 4.905 4.550 0.003 0.000 0.324 183 Y C -0.776 174.941 175.900 -0.306 0.000 1.033 183 Y CA -1.039 56.979 58.100 -0.137 0.000 1.224 183 Y CB 0.786 39.189 38.460 -0.096 0.000 1.120 183 Y HN -0.216 nan 8.280 nan 0.000 0.457 184 K N 4.234 124.032 120.400 -1.003 0.000 2.220 184 K HA 0.304 4.626 4.320 0.002 0.000 0.283 184 K C 0.817 176.964 176.600 -0.755 0.000 1.098 184 K CA 0.348 56.073 56.287 -0.937 0.000 0.928 184 K CB 0.154 32.110 32.500 -0.907 0.000 1.214 184 K HN 1.011 nan 8.250 nan 0.000 0.442 185 G N 1.598 110.147 108.800 -0.418 0.000 2.986 185 G HA2 0.023 3.985 3.960 0.002 0.000 0.213 185 G HA3 0.023 3.985 3.960 0.002 0.000 0.213 185 G C -0.056 174.799 174.900 -0.075 0.000 1.156 185 G CA -0.052 44.939 45.100 -0.182 0.000 0.763 185 G HN 0.508 nan 8.290 nan 0.000 0.547 186 S N -1.519 114.138 115.700 -0.072 0.000 2.671 186 S HA 0.612 5.083 4.470 0.002 0.000 0.299 186 S C 1.207 175.786 174.600 -0.034 0.000 1.116 186 S CA -0.002 58.187 58.200 -0.018 0.000 0.912 186 S CB 1.761 64.987 63.200 0.043 0.000 1.130 186 S HN 0.201 nan 8.310 nan 0.000 0.501 187 A N 0.432 123.244 122.820 -0.013 0.000 1.933 187 A HA -0.023 4.298 4.320 0.002 0.000 0.218 187 A C 0.842 178.422 177.584 -0.007 0.000 1.175 187 A CA 1.317 53.343 52.037 -0.017 0.000 0.628 187 A CB -0.542 18.452 19.000 -0.010 0.000 0.814 187 A HN 0.743 nan 8.150 nan 0.000 0.444 188 Q N 0.252 120.059 119.800 0.010 0.000 2.394 188 Q HA 0.203 4.544 4.340 0.002 0.000 0.248 188 Q C 0.228 176.259 176.000 0.052 0.000 0.992 188 Q CA 0.312 56.124 55.803 0.014 0.000 0.888 188 Q CB 0.612 29.360 28.738 0.017 0.000 1.257 188 Q HN 0.401 nan 8.270 nan 0.000 0.462 189 D N -0.150 120.274 120.400 0.040 0.000 2.216 189 D HA 0.024 4.665 4.640 0.002 0.000 0.208 189 D C -0.198 176.092 176.300 -0.017 0.000 0.960 189 D CA 0.866 54.911 54.000 0.075 0.000 0.861 189 D CB 0.609 41.394 40.800 -0.025 0.000 0.985 189 D HN 0.171 nan 8.370 nan 0.000 0.493 190 V N 1.141 120.989 119.914 -0.109 0.000 2.709 190 V HA 0.352 4.474 4.120 0.002 0.000 0.308 190 V C -0.357 175.626 176.094 -0.186 0.000 1.062 190 V CA -0.785 61.362 62.300 -0.255 0.000 0.901 190 V CB 2.996 34.469 31.823 -0.582 0.000 1.003 190 V HN -0.258 nan 8.190 nan 0.000 0.425 191 V N 4.473 124.288 119.914 -0.165 0.000 2.443 191 V HA 0.497 4.618 4.120 0.002 0.000 0.293 191 V C -0.832 175.155 176.094 -0.178 0.000 1.021 191 V CA -0.487 61.760 62.300 -0.088 0.000 0.848 191 V CB 1.553 33.463 31.823 0.145 0.000 0.998 191 V HN 0.674 nan 8.190 nan 0.000 0.424 192 F N 4.911 124.807 119.950 -0.091 0.000 2.420 192 F HA 0.462 4.990 4.527 0.002 0.000 0.352 192 F C 0.496 176.354 175.800 0.097 0.000 1.108 192 F CA -0.589 57.398 58.000 -0.021 0.000 1.162 192 F CB 0.873 39.826 39.000 -0.078 0.000 1.118 192 F HN 0.209 nan 8.300 nan 0.000 0.510 193 I N 3.084 123.764 120.570 0.184 0.000 2.416 193 I HA 0.035 4.206 4.170 0.002 0.000 0.288 193 I C 1.403 177.596 176.117 0.127 0.000 1.051 193 I CA 0.054 61.411 61.300 0.096 0.000 1.375 193 I CB 0.947 38.891 38.000 -0.093 0.000 1.407 193 I HN 0.722 nan 8.210 nan 0.000 0.516 194 T N 0.570 115.208 114.554 0.140 0.000 3.065 194 T HA 0.055 4.406 4.350 0.002 0.000 0.252 194 T C 0.330 175.048 174.700 0.030 0.000 1.099 194 T CA -0.343 61.820 62.100 0.106 0.000 1.063 194 T CB -0.214 68.718 68.868 0.107 0.000 0.948 194 T HN 0.578 nan 8.240 nan 0.000 0.506 195 D N 0.276 120.690 120.400 0.023 0.000 2.193 195 D HA 0.202 4.843 4.640 0.002 0.000 0.249 195 D C -0.302 176.025 176.300 0.046 0.000 1.034 195 D CA -1.128 52.853 54.000 -0.031 0.000 0.902 195 D CB 0.362 41.170 40.800 0.013 0.000 1.182 195 D HN 0.246 nan 8.370 nan 0.000 0.436 196 Y N -1.445 118.681 120.300 -0.289 0.000 4.409 196 Y HA -0.265 4.286 4.550 0.002 0.000 0.228 196 Y C 0.491 176.114 175.900 -0.461 0.000 1.108 196 Y CA 1.181 58.889 58.100 -0.653 0.000 1.955 196 Y CB -2.239 36.067 38.460 -0.257 0.000 1.615 196 Y HN 0.798 nan 8.280 nan 0.000 0.665 197 T N -4.034 110.431 114.554 -0.147 0.000 2.883 197 T HA 0.557 4.909 4.350 0.002 0.000 0.296 197 T C -0.910 173.906 174.700 0.192 0.000 1.117 197 T CA -0.775 61.407 62.100 0.136 0.000 1.006 197 T CB 2.715 71.649 68.868 0.111 0.000 1.191 197 T HN 0.065 nan 8.240 nan 0.000 0.508 198 D N 0.278 120.852 120.400 0.290 0.000 2.249 198 D HA 0.388 5.030 4.640 0.002 0.000 0.246 198 D C 1.544 177.952 176.300 0.180 0.000 1.114 198 D CA -0.096 54.062 54.000 0.263 0.000 0.854 198 D CB 1.359 42.357 40.800 0.331 0.000 1.132 198 D HN 0.604 nan 8.370 nan 0.000 0.461 199 S N 2.728 118.499 115.700 0.118 0.000 2.402 199 S HA -0.169 4.302 4.470 0.002 0.000 0.229 199 S C 1.472 176.114 174.600 0.070 0.000 1.021 199 S CA 0.881 59.116 58.200 0.058 0.000 0.974 199 S CB -0.313 62.898 63.200 0.019 0.000 0.800 199 S HN 0.603 nan 8.310 nan 0.000 0.484 200 N N 0.214 118.983 118.700 0.116 0.000 2.135 200 N HA 0.052 4.794 4.740 0.002 0.000 0.186 200 N C 1.474 177.122 175.510 0.230 0.000 1.027 200 N CA 1.233 54.362 53.050 0.132 0.000 0.849 200 N CB -0.270 38.285 38.487 0.113 0.000 1.002 200 N HN 0.366 nan 8.380 nan 0.000 0.425 201 F N 1.838 121.838 119.950 0.083 0.000 2.186 201 F HA -0.070 4.459 4.527 0.002 0.000 0.299 201 F C 2.163 178.042 175.800 0.131 0.000 1.090 201 F CA 1.210 59.286 58.000 0.128 0.000 1.307 201 F CB -0.902 38.170 39.000 0.119 0.000 1.019 201 F HN -0.075 nan 8.300 nan 0.000 0.489 202 T N 0.541 115.059 114.554 -0.061 0.000 2.674 202 T HA -0.177 4.174 4.350 0.002 0.000 0.265 202 T C 1.880 176.376 174.700 -0.340 0.000 1.039 202 T CA 1.493 63.419 62.100 -0.289 0.000 1.150 202 T CB -0.227 68.573 68.868 -0.114 0.000 0.864 202 T HN 0.192 nan 8.240 nan 0.000 0.427 203 Q N 0.130 119.851 119.800 -0.132 0.000 2.170 203 Q HA -0.090 4.252 4.340 0.002 0.000 0.203 203 Q C 1.978 177.924 176.000 -0.090 0.000 0.976 203 Q CA 1.269 57.002 55.803 -0.116 0.000 0.858 203 Q CB -0.554 28.168 28.738 -0.028 0.000 0.907 203 Q HN 0.751 nan 8.270 nan 0.000 0.433 204 Y N 0.643 120.889 120.300 -0.090 0.000 2.242 204 Y HA -0.132 4.420 4.550 0.003 0.000 0.291 204 Y C 1.904 177.760 175.900 -0.073 0.000 1.137 204 Y CA 1.035 59.129 58.100 -0.010 0.000 1.181 204 Y CB -0.279 38.268 38.460 0.145 0.000 0.989 204 Y HN 0.007 nan 8.280 nan 0.000 0.527 205 L N -0.018 121.007 121.223 -0.330 0.000 2.141 205 L HA -0.180 4.161 4.340 0.002 0.000 0.209 205 L C 2.620 179.187 176.870 -0.505 0.000 1.094 205 L CA 1.843 56.415 54.840 -0.446 0.000 0.763 205 L CB -0.895 40.904 42.059 -0.434 0.000 0.908 205 L HN 0.436 nan 8.230 nan 0.000 0.437 206 T N -3.808 110.337 114.554 -0.683 0.000 2.995 206 T HA -0.183 4.168 4.350 0.002 0.000 0.269 206 T C 1.701 176.182 174.700 -0.366 0.000 1.091 206 T CA 0.838 62.486 62.100 -0.754 0.000 1.128 206 T CB -0.081 68.282 68.868 -0.842 0.000 0.891 206 T HN 0.357 nan 8.240 nan 0.000 0.492 207 Q N 0.275 119.903 119.800 -0.288 0.000 2.172 207 Q HA 0.202 4.544 4.340 0.002 0.000 0.200 207 Q C 2.324 178.196 176.000 -0.213 0.000 0.964 207 Q CA 0.936 56.626 55.803 -0.189 0.000 0.855 207 Q CB -0.267 28.375 28.738 -0.159 0.000 0.918 207 Q HN 0.508 nan 8.270 nan 0.000 0.444 208 L N -0.114 120.943 121.223 -0.277 0.000 2.201 208 L HA -0.140 4.202 4.340 0.002 0.000 0.212 208 L C 2.321 179.190 176.870 -0.002 0.000 1.105 208 L CA 0.762 55.539 54.840 -0.104 0.000 0.775 208 L CB -0.236 41.771 42.059 -0.086 0.000 0.913 208 L HN 0.374 nan 8.230 nan 0.000 0.440 209 M N -0.808 118.752 119.600 -0.068 0.000 2.156 209 M HA -0.156 4.325 4.480 0.002 0.000 0.264 209 M C 1.717 178.042 176.300 0.041 0.000 1.067 209 M CA 1.378 56.683 55.300 0.008 0.000 1.131 209 M CB -0.485 32.104 32.600 -0.018 0.000 1.368 209 M HN 0.181 nan 8.290 nan 0.000 0.416 210 D N 0.464 120.876 120.400 0.021 0.000 2.123 210 D HA -0.195 4.446 4.640 0.002 0.000 0.196 210 D C 1.823 178.080 176.300 -0.071 0.000 0.992 210 D CA 1.525 55.538 54.000 0.021 0.000 0.833 210 D CB -0.209 40.599 40.800 0.013 0.000 0.954 210 D HN 0.392 nan 8.370 nan 0.000 0.455 211 E N -0.841 119.246 120.200 -0.190 0.000 2.086 211 E HA -0.111 4.240 4.350 0.002 0.000 0.190 211 E C 1.490 177.847 176.600 -0.404 0.000 0.975 211 E CA 0.912 57.087 56.400 -0.376 0.000 0.813 211 E CB -0.071 29.241 29.700 -0.646 0.000 0.768 211 E HN 0.279 nan 8.360 nan 0.000 0.457 212 Y N -0.620 119.664 120.300 -0.026 0.000 2.479 212 Y HA 0.343 4.894 4.550 0.002 0.000 0.283 212 Y C 0.622 176.511 175.900 -0.017 0.000 1.109 212 Y CA 0.255 58.341 58.100 -0.023 0.000 1.239 212 Y CB 0.610 39.052 38.460 -0.030 0.000 1.108 212 Y HN -0.083 nan 8.280 nan 0.000 0.548 213 L N 2.021 123.315 121.223 0.119 0.000 2.732 213 L HA 0.297 4.638 4.340 0.002 0.000 0.246 213 L C -1.786 175.113 176.870 0.050 0.000 1.407 213 L CA -1.165 53.714 54.840 0.066 0.000 0.861 213 L CB 1.083 43.163 42.059 0.035 0.000 1.161 213 L HN -0.105 nan 8.230 nan 0.000 0.510 214 P HA -0.204 nan 4.420 nan 0.000 0.215 214 P C 1.487 178.797 177.300 0.016 0.000 1.153 214 P CA 1.502 64.616 63.100 0.024 0.000 0.853 214 P CB 0.238 31.941 31.700 0.006 0.000 0.788 215 S N -1.248 114.459 115.700 0.011 0.000 2.515 215 S HA -0.000 4.471 4.470 0.002 0.000 0.231 215 S C 1.052 175.650 174.600 -0.003 0.000 0.987 215 S CA 0.051 58.251 58.200 0.001 0.000 0.936 215 S CB -1.141 62.061 63.200 0.002 0.000 0.766 215 S HN 0.030 nan 8.310 nan 0.000 0.528 216 L N 2.386 123.612 121.223 0.006 0.000 2.399 216 L HA 0.434 4.776 4.340 0.002 0.000 0.266 216 L C 0.562 177.434 176.870 0.003 0.000 1.114 216 L CA -0.531 54.309 54.840 0.000 0.000 0.804 216 L CB 1.221 43.273 42.059 -0.011 0.000 1.146 216 L HN 0.257 nan 8.230 nan 0.000 0.451 217 T N -1.063 113.477 114.554 -0.025 0.000 2.855 217 T HA 0.643 4.995 4.350 0.002 0.000 0.281 217 T C -0.775 173.900 174.700 -0.041 0.000 1.007 217 T CA -0.620 61.421 62.100 -0.099 0.000 1.009 217 T CB 1.482 70.291 68.868 -0.097 0.000 0.983 217 T HN 0.452 nan 8.240 nan 0.000 0.455 218 Y N -0.173 120.099 120.300 -0.047 0.000 2.576 218 Y HA 0.918 5.469 4.550 0.002 0.000 0.346 218 Y C -0.011 175.805 175.900 -0.140 0.000 1.018 218 Y CA -1.351 56.691 58.100 -0.095 0.000 1.050 218 Y CB 1.228 39.679 38.460 -0.016 0.000 1.280 218 Y HN 1.025 nan 8.280 nan 0.000 0.474 219 G N 0.549 109.328 108.800 -0.036 0.000 3.086 219 G HA2 0.723 4.685 3.960 0.002 0.000 0.282 219 G HA3 0.723 4.685 3.960 0.002 0.000 0.282 219 G C -2.249 172.392 174.900 -0.431 0.000 1.343 219 G CA -1.113 43.917 45.100 -0.117 0.000 0.895 219 G HN 0.511 nan 8.290 nan 0.000 0.557 220 F N -0.808 119.289 119.950 0.246 0.000 2.599 220 F HA 0.715 5.244 4.527 0.002 0.000 0.311 220 F C -0.301 175.605 175.800 0.178 0.000 1.076 220 F CA -0.522 57.615 58.000 0.228 0.000 0.937 220 F CB 3.047 42.157 39.000 0.183 0.000 1.282 220 F HN 0.450 nan 8.300 nan 0.000 0.460 221 D N -0.796 119.807 120.400 0.338 0.000 2.738 221 D HA 0.459 5.101 4.640 0.002 0.000 0.308 221 D C -1.425 174.963 176.300 0.147 0.000 1.311 221 D CA -0.167 53.971 54.000 0.231 0.000 0.799 221 D CB 2.144 43.096 40.800 0.255 0.000 1.332 221 D HN 0.593 nan 8.370 nan 0.000 0.441 222 T N -2.516 112.072 114.554 0.056 0.000 2.901 222 T HA 0.490 4.841 4.350 0.002 0.000 0.293 222 T C 0.670 175.197 174.700 -0.288 0.000 1.084 222 T CA -0.474 61.593 62.100 -0.056 0.000 1.008 222 T CB 1.109 69.952 68.868 -0.042 0.000 1.170 222 T HN 0.421 nan 8.240 nan 0.000 0.509 223 c N -0.061 118.306 118.600 -0.389 0.000 2.524 223 c HA 0.621 5.192 4.570 0.002 0.000 0.284 223 c C 2.367 176.125 174.090 -0.554 0.000 1.346 223 c CA 0.910 56.749 56.329 -0.817 0.000 1.739 223 c CB -1.027 41.061 42.510 -0.704 0.000 2.119 223 c HN 1.374 nan 8.230 nan 0.000 0.501 224 G N -0.591 108.097 108.800 -0.186 0.000 2.179 224 G HA2 -0.148 3.813 3.960 0.002 0.000 0.220 224 G HA3 -0.148 3.813 3.960 0.002 0.000 0.220 224 G C -0.116 174.938 174.900 0.256 0.000 0.990 224 G CA 0.510 45.633 45.100 0.038 0.000 0.646 224 G HN 1.011 nan 8.290 nan 0.000 0.517 225 Y N -4.023 116.266 120.300 -0.018 0.000 2.814 225 Y HA 0.713 5.265 4.550 0.002 0.000 0.348 225 Y C -0.133 175.578 175.900 -0.315 0.000 1.245 225 Y CA -1.487 56.588 58.100 -0.042 0.000 1.086 225 Y CB 0.483 38.895 38.460 -0.081 0.000 1.373 225 Y HN 1.126 nan 8.280 nan 0.000 0.451 226 A N 0.914 123.319 122.820 -0.691 0.000 2.785 226 A HA 0.372 4.693 4.320 0.002 0.000 0.294 226 A C 0.961 178.139 177.584 -0.677 0.000 1.597 226 A CA 0.151 51.542 52.037 -1.076 0.000 1.283 226 A CB -1.614 16.844 19.000 -0.904 0.000 1.088 226 A HN 1.357 nan 8.150 nan 0.000 0.568 227 c N 0.410 118.499 118.600 -0.853 0.000 2.618 227 c HA 0.520 5.091 4.570 0.002 0.000 0.264 227 c C 1.008 174.936 174.090 -0.269 0.000 1.334 227 c CA 0.258 56.185 56.329 -0.669 0.000 1.731 227 c CB -1.572 40.416 42.510 -0.870 0.000 1.852 227 c HN 0.689 nan 8.230 nan 0.000 0.566 228 S N -0.670 114.848 115.700 -0.304 0.000 2.727 228 S HA 0.263 4.735 4.470 0.002 0.000 0.278 228 S C -0.337 174.083 174.600 -0.299 0.000 1.186 228 S CA -0.321 57.795 58.200 -0.140 0.000 0.836 228 S CB 0.833 64.139 63.200 0.177 0.000 1.186 228 S HN 0.348 nan 8.310 nan 0.000 0.499 229 D N 0.774 121.109 120.400 -0.109 0.000 2.311 229 D HA -0.128 4.513 4.640 0.002 0.000 0.212 229 D C 1.420 177.679 176.300 -0.069 0.000 0.972 229 D CA 1.695 55.567 54.000 -0.214 0.000 0.887 229 D CB -0.337 40.262 40.800 -0.335 0.000 0.915 229 D HN 0.765 nan 8.370 nan 0.000 0.497 230 H N 0.213 119.361 119.070 0.131 0.000 2.456 230 H HA 0.105 4.663 4.556 0.002 0.000 0.296 230 H C 1.984 177.463 175.328 0.251 0.000 1.079 230 H CA 1.323 57.537 56.048 0.276 0.000 1.322 230 H CB -0.273 29.616 29.762 0.212 0.000 1.388 230 H HN 0.077 nan 8.280 nan 0.000 0.538 231 A N 0.684 123.213 122.820 -0.485 0.000 2.067 231 A HA -0.126 4.196 4.320 0.002 0.000 0.219 231 A C 2.382 179.943 177.584 -0.038 0.000 1.158 231 A CA 1.355 53.248 52.037 -0.240 0.000 0.661 231 A CB -0.588 18.038 19.000 -0.623 0.000 0.801 231 A HN 0.480 nan 8.150 nan 0.000 0.452 232 S N -1.392 114.209 115.700 -0.165 0.000 2.371 232 S HA -0.141 4.331 4.470 0.002 0.000 0.224 232 S C 1.537 176.042 174.600 -0.159 0.000 1.029 232 S CA 1.084 59.133 58.200 -0.252 0.000 0.978 232 S CB -0.426 62.470 63.200 -0.506 0.000 0.833 232 S HN 0.827 nan 8.310 nan 0.000 0.466 233 W N 0.890 122.250 121.300 0.100 0.000 2.418 233 W HA -0.024 4.638 4.660 0.003 0.000 0.292 233 W C 2.451 179.139 176.519 0.281 0.000 1.213 233 W CA 0.955 58.439 57.345 0.232 0.000 1.283 233 W CB -0.466 29.131 29.460 0.230 0.000 1.119 233 W HN 0.449 nan 8.180 nan 0.000 0.542 234 H N 0.354 119.648 119.070 0.375 0.000 2.299 234 H HA -0.112 4.446 4.556 0.002 0.000 0.302 234 H C 1.618 177.049 175.328 0.172 0.000 1.078 234 H CA 2.370 58.588 56.048 0.284 0.000 1.323 234 H CB -0.512 29.431 29.762 0.301 0.000 1.381 234 H HN 0.091 nan 8.280 nan 0.000 0.498 235 N N -0.386 118.422 118.700 0.181 0.000 2.453 235 N HA -0.076 4.665 4.740 0.002 0.000 0.183 235 N C 1.506 176.995 175.510 -0.034 0.000 1.041 235 N CA 0.447 53.530 53.050 0.055 0.000 0.900 235 N CB 0.018 38.559 38.487 0.090 0.000 0.961 235 N HN 0.434 nan 8.380 nan 0.000 0.443 236 A N 0.351 123.166 122.820 -0.009 0.000 2.208 236 A HA 0.322 4.643 4.320 0.002 0.000 0.209 236 A C 1.565 178.983 177.584 -0.276 0.000 1.161 236 A CA 0.767 52.762 52.037 -0.070 0.000 0.782 236 A CB -0.100 18.954 19.000 0.090 0.000 0.816 236 A HN 0.302 nan 8.150 nan 0.000 0.477 237 G N -2.495 106.166 108.800 -0.232 0.000 2.131 237 G HA2 -0.213 3.748 3.960 0.002 0.000 0.201 237 G HA3 -0.213 3.748 3.960 0.002 0.000 0.201 237 G C -0.263 174.460 174.900 -0.295 0.000 1.000 237 G CA 0.126 45.041 45.100 -0.308 0.000 0.680 237 G HN 0.381 nan 8.290 nan 0.000 0.514 238 Y N -0.262 120.114 120.300 0.128 0.000 2.487 238 Y HA 0.596 5.147 4.550 0.002 0.000 0.337 238 Y C -2.089 173.914 175.900 0.172 0.000 1.076 238 Y CA -2.889 55.307 58.100 0.160 0.000 1.115 238 Y CB 1.448 40.064 38.460 0.260 0.000 1.235 238 Y HN -0.058 nan 8.280 nan 0.000 0.468 239 P HA 0.304 nan 4.420 nan 0.000 0.271 239 P C -1.102 176.404 177.300 0.344 0.000 1.233 239 P CA 0.067 63.323 63.100 0.261 0.000 0.764 239 P CB 0.563 32.324 31.700 0.102 0.000 0.825 240 A N 2.918 126.041 122.820 0.506 0.000 2.423 240 A HA 0.925 5.246 4.320 0.002 0.000 0.304 240 A C -0.997 176.895 177.584 0.513 0.000 1.104 240 A CA -0.580 51.785 52.037 0.547 0.000 0.757 240 A CB 1.775 21.111 19.000 0.560 0.000 1.313 240 A HN 0.529 nan 8.150 nan 0.000 0.423 241 A N 0.561 123.598 122.820 0.362 0.000 2.606 241 A HA 0.826 5.147 4.320 0.002 0.000 0.293 241 A C -0.974 176.606 177.584 -0.007 0.000 1.082 241 A CA -0.131 51.931 52.037 0.043 0.000 0.685 241 A CB 1.382 20.105 19.000 -0.461 0.000 1.284 241 A HN 1.853 nan 8.150 nan 0.000 0.408 242 M N 1.930 121.491 119.600 -0.064 0.000 2.215 242 M HA 0.450 4.931 4.480 0.002 0.000 0.251 242 M C -3.049 173.239 176.300 -0.021 0.000 0.987 242 M CA -1.464 53.784 55.300 -0.087 0.000 1.025 242 M CB 2.232 34.618 32.600 -0.356 0.000 2.064 242 M HN 0.320 nan 8.290 nan 0.000 0.473 243 P HA 0.283 nan 4.420 nan 0.000 0.282 243 P C -1.523 175.868 177.300 0.151 0.000 1.274 243 P CA -0.017 62.976 63.100 -0.178 0.000 0.770 243 P CB 0.298 31.891 31.700 -0.178 0.000 0.867 244 F N 2.939 122.856 119.950 -0.054 0.000 2.470 244 F HA 0.228 4.757 4.527 0.003 0.000 0.329 244 F C 1.776 177.625 175.800 0.081 0.000 1.072 244 F CA -1.192 56.792 58.000 -0.026 0.000 0.989 244 F CB 1.523 40.529 39.000 0.009 0.000 1.193 244 F HN 0.447 nan 8.300 nan 0.000 0.481 245 E N 1.115 120.851 120.200 -0.773 0.000 2.265 245 E HA 0.017 4.368 4.350 0.002 0.000 0.196 245 E C -0.049 176.528 176.600 -0.038 0.000 0.996 245 E CA 1.069 57.245 56.400 -0.373 0.000 0.832 245 E CB -0.001 29.400 29.700 -0.498 0.000 0.756 245 E HN 0.495 nan 8.360 nan 0.000 0.491 246 S N -1.394 114.202 115.700 -0.174 0.000 2.669 246 S HA 0.314 4.785 4.470 0.002 0.000 0.266 246 S C -1.041 173.726 174.600 0.279 0.000 1.149 246 S CA -1.268 56.980 58.200 0.081 0.000 0.842 246 S CB 0.982 64.220 63.200 0.062 0.000 1.160 246 S HN -0.044 nan 8.310 nan 0.000 0.487 247 K N 0.383 120.936 120.400 0.254 0.000 2.319 247 K HA 0.280 4.601 4.320 0.002 0.000 0.265 247 K C 0.777 177.651 176.600 0.455 0.000 1.000 247 K CA -0.275 56.205 56.287 0.322 0.000 0.943 247 K CB -0.141 32.490 32.500 0.218 0.000 0.950 247 K HN 0.665 nan 8.250 nan 0.000 0.485 248 F N 2.453 122.620 119.950 0.360 0.000 2.192 248 F HA -0.245 4.283 4.527 0.002 0.000 0.301 248 F C 1.345 177.328 175.800 0.305 0.000 1.079 248 F CA 1.805 60.062 58.000 0.428 0.000 1.303 248 F CB 0.029 39.180 39.000 0.252 0.000 1.024 248 F HN 0.630 nan 8.300 nan 0.000 0.494 249 N N -0.508 118.332 118.700 0.233 0.000 2.461 249 N HA -0.053 4.688 4.740 0.002 0.000 0.188 249 N C 0.200 175.664 175.510 -0.076 0.000 1.134 249 N CA 0.731 53.797 53.050 0.027 0.000 0.878 249 N CB 0.054 38.602 38.487 0.101 0.000 0.972 249 N HN 0.198 nan 8.380 nan 0.000 0.456 250 D N -0.923 119.481 120.400 0.005 0.000 2.479 250 D HA 0.004 4.645 4.640 0.002 0.000 0.218 250 D C -0.223 176.137 176.300 0.100 0.000 1.177 250 D CA -0.237 53.780 54.000 0.028 0.000 0.830 250 D CB 0.020 40.867 40.800 0.079 0.000 1.014 250 D HN 0.329 nan 8.370 nan 0.000 0.503 251 Y N 0.618 120.943 120.300 0.043 0.000 2.330 251 Y HA 0.187 4.738 4.550 0.002 0.000 0.341 251 Y C 0.559 176.361 175.900 -0.163 0.000 1.278 251 Y CA -1.419 56.681 58.100 -0.000 0.000 1.453 251 Y CB -0.267 38.207 38.460 0.023 0.000 1.342 251 Y HN -0.260 nan 8.280 nan 0.000 0.590 252 N N 3.383 122.026 118.700 -0.096 0.000 2.047 252 N HA -0.089 4.653 4.740 0.002 0.000 0.292 252 N C -1.855 173.503 175.510 -0.253 0.000 1.356 252 N CA -0.658 51.998 53.050 -0.657 0.000 0.836 252 N CB 0.466 38.685 38.487 -0.447 0.000 1.113 252 N HN 0.526 nan 8.380 nan 0.000 0.495 253 P HA -0.030 nan 4.420 nan 0.000 0.237 253 P C 0.587 177.818 177.300 -0.115 0.000 1.178 253 P CA 0.756 63.743 63.100 -0.190 0.000 0.766 253 P CB 0.368 31.973 31.700 -0.159 0.000 0.876 254 R N -0.051 120.367 120.500 -0.136 0.000 2.280 254 R HA 0.185 4.527 4.340 0.002 0.000 0.195 254 R C 1.129 177.429 176.300 -0.002 0.000 0.935 254 R CA -0.222 55.839 56.100 -0.064 0.000 1.033 254 R CB -1.047 29.206 30.300 -0.078 0.000 0.964 254 R HN 0.296 nan 8.270 nan 0.000 0.489 255 I N -1.169 119.410 120.570 0.015 0.000 2.872 255 I HA -0.079 4.092 4.170 0.002 0.000 0.291 255 I C -0.096 176.147 176.117 0.210 0.000 1.216 255 I CA 0.397 61.757 61.300 0.101 0.000 1.424 255 I CB 0.183 38.227 38.000 0.074 0.000 1.351 255 I HN 0.516 nan 8.210 nan 0.000 0.592 256 H N 0.665 119.758 119.070 0.039 0.000 3.022 256 H HA -0.161 4.396 4.556 0.002 0.000 0.258 256 H C -0.028 175.320 175.328 0.034 0.000 1.212 256 H CA 0.661 56.736 56.048 0.046 0.000 1.126 256 H CB -1.574 28.222 29.762 0.057 0.000 1.267 256 H HN 1.015 nan 8.280 nan 0.000 0.345 257 T N -3.682 110.942 114.554 0.117 0.000 2.887 257 T HA 0.329 4.681 4.350 0.002 0.000 0.292 257 T C 1.403 176.122 174.700 0.031 0.000 1.087 257 T CA -0.169 61.968 62.100 0.062 0.000 1.009 257 T CB 2.004 70.899 68.868 0.045 0.000 1.203 257 T HN 0.140 nan 8.240 nan 0.000 0.518 258 T N -1.128 113.435 114.554 0.014 0.000 3.113 258 T HA -0.037 4.314 4.350 0.002 0.000 0.263 258 T C 1.102 175.804 174.700 0.003 0.000 1.143 258 T CA 0.518 62.619 62.100 0.001 0.000 1.090 258 T CB -0.345 68.518 68.868 -0.007 0.000 0.922 258 T HN 0.613 nan 8.240 nan 0.000 0.521 259 Q N 0.902 120.706 119.800 0.007 0.000 2.280 259 Q HA 0.134 4.475 4.340 0.002 0.000 0.201 259 Q C 0.139 176.139 176.000 0.000 0.000 0.890 259 Q CA 0.054 55.858 55.803 0.002 0.000 0.947 259 Q CB 0.045 28.782 28.738 -0.002 0.000 1.081 259 Q HN 0.511 nan 8.270 nan 0.000 0.502 260 D N 2.862 123.267 120.400 0.008 0.000 2.545 260 D HA 0.017 4.658 4.640 0.002 0.000 0.227 260 D C -0.311 175.994 176.300 0.008 0.000 1.150 260 D CA 0.183 54.187 54.000 0.007 0.000 1.046 260 D CB 0.037 40.856 40.800 0.032 0.000 1.098 260 D HN 0.113 nan 8.370 nan 0.000 0.502 261 T N -0.889 113.668 114.554 0.006 0.000 2.940 261 T HA 0.237 4.588 4.350 0.002 0.000 0.288 261 T C 1.102 175.813 174.700 0.017 0.000 1.045 261 T CA -0.955 61.150 62.100 0.009 0.000 1.018 261 T CB 1.275 70.146 68.868 0.005 0.000 1.151 261 T HN 0.043 nan 8.240 nan 0.000 0.529 262 L N 1.133 122.367 121.223 0.018 0.000 2.131 262 L HA 0.200 4.542 4.340 0.002 0.000 0.210 262 L C 2.542 179.432 176.870 0.033 0.000 1.092 262 L CA 2.248 57.104 54.840 0.027 0.000 0.759 262 L CB -1.444 40.629 42.059 0.023 0.000 0.903 262 L HN 0.912 nan 8.230 nan 0.000 0.435 263 A N -0.820 122.015 122.820 0.025 0.000 2.014 263 A HA -0.085 4.236 4.320 0.002 0.000 0.218 263 A C 1.769 179.375 177.584 0.038 0.000 1.163 263 A CA 1.282 53.335 52.037 0.026 0.000 0.652 263 A CB -0.529 18.481 19.000 0.017 0.000 0.808 263 A HN 0.582 nan 8.150 nan 0.000 0.449 264 N N -0.334 118.390 118.700 0.041 0.000 2.322 264 N HA 0.088 4.829 4.740 0.002 0.000 0.194 264 N C 0.782 176.363 175.510 0.118 0.000 1.126 264 N CA 0.825 53.909 53.050 0.057 0.000 0.845 264 N CB 0.479 38.979 38.487 0.022 0.000 0.976 264 N HN 0.479 nan 8.380 nan 0.000 0.475 265 S N -0.131 115.644 115.700 0.124 0.000 3.049 265 S HA 0.104 4.575 4.470 0.002 0.000 0.182 265 S C -0.016 174.664 174.600 0.133 0.000 0.725 265 S CA -0.052 58.273 58.200 0.209 0.000 0.811 265 S CB 0.739 64.017 63.200 0.131 0.000 0.801 265 S HN 0.182 nan 8.310 nan 0.000 0.627 266 D N 0.861 121.308 120.400 0.079 0.000 2.312 266 D HA 0.330 4.971 4.640 0.002 0.000 0.229 266 D C -2.763 173.565 176.300 0.047 0.000 1.337 266 D CA -1.441 52.585 54.000 0.043 0.000 0.964 266 D CB 1.389 42.212 40.800 0.038 0.000 1.456 266 D HN -0.104 nan 8.370 nan 0.000 0.547 267 P HA -0.038 nan 4.420 nan 0.000 0.228 267 P C 1.237 178.556 177.300 0.033 0.000 1.151 267 P CA 1.020 64.139 63.100 0.033 0.000 0.770 267 P CB 0.131 31.846 31.700 0.025 0.000 0.786 268 T N -5.416 109.158 114.554 0.033 0.000 3.067 268 T HA 0.229 4.581 4.350 0.002 0.000 0.257 268 T C 1.656 176.383 174.700 0.045 0.000 1.105 268 T CA 0.685 62.805 62.100 0.034 0.000 1.104 268 T CB -1.074 67.811 68.868 0.028 0.000 0.925 268 T HN 0.196 nan 8.240 nan 0.000 0.498 269 G N 0.765 109.600 108.800 0.058 0.000 2.153 269 G HA2 -0.317 3.644 3.960 0.002 0.000 0.252 269 G HA3 -0.317 3.644 3.960 0.002 0.000 0.252 269 G C 1.028 175.980 174.900 0.086 0.000 0.994 269 G CA 0.620 45.764 45.100 0.073 0.000 0.698 269 G HN 0.576 nan 8.290 nan 0.000 0.521 270 S N -0.685 115.067 115.700 0.086 0.000 2.368 270 S HA -0.101 4.370 4.470 0.002 0.000 0.225 270 S C 1.804 176.488 174.600 0.140 0.000 1.030 270 S CA 1.710 59.963 58.200 0.089 0.000 0.999 270 S CB -0.269 62.972 63.200 0.070 0.000 0.844 270 S HN 0.736 nan 8.310 nan 0.000 0.459 271 H N 1.745 120.849 119.070 0.057 0.000 2.299 271 H HA 0.164 4.721 4.556 0.002 0.000 0.302 271 H C 2.184 177.649 175.328 0.228 0.000 1.078 271 H CA 1.480 57.596 56.048 0.113 0.000 1.323 271 H CB -0.680 29.130 29.762 0.080 0.000 1.381 271 H HN 0.307 nan 8.280 nan 0.000 0.498 272 A N 0.906 123.845 122.820 0.199 0.000 1.978 272 A HA -0.214 4.107 4.320 0.002 0.000 0.220 272 A C 2.284 179.963 177.584 0.158 0.000 1.170 272 A CA 1.821 53.950 52.037 0.153 0.000 0.636 272 A CB -0.598 18.457 19.000 0.091 0.000 0.810 272 A HN 0.474 nan 8.150 nan 0.000 0.448 273 K N 0.043 120.506 120.400 0.104 0.000 2.147 273 K HA -0.171 4.150 4.320 0.002 0.000 0.205 273 K C 1.824 178.439 176.600 0.024 0.000 1.049 273 K CA 1.589 57.913 56.287 0.063 0.000 0.936 273 K CB -0.142 32.386 32.500 0.046 0.000 0.722 273 K HN 0.554 nan 8.250 nan 0.000 0.446 274 K N -0.378 120.006 120.400 -0.026 0.000 2.025 274 K HA -0.111 4.210 4.320 0.002 0.000 0.207 274 K C 1.964 178.407 176.600 -0.261 0.000 1.049 274 K CA 1.562 57.736 56.287 -0.188 0.000 0.933 274 K CB -0.211 32.067 32.500 -0.371 0.000 0.714 274 K HN 0.067 nan 8.250 nan 0.000 0.438 275 F N 1.295 121.161 119.950 -0.141 0.000 2.293 275 F HA -0.121 4.408 4.527 0.002 0.000 0.300 275 F C 2.463 178.237 175.800 -0.045 0.000 1.086 275 F CA 1.034 58.966 58.000 -0.114 0.000 1.375 275 F CB -0.641 38.278 39.000 -0.135 0.000 1.045 275 F HN -0.020 nan 8.300 nan 0.000 0.516 276 T N -0.985 113.650 114.554 0.134 0.000 2.857 276 T HA -0.171 4.180 4.350 0.002 0.000 0.266 276 T C 1.886 176.617 174.700 0.052 0.000 1.048 276 T CA 1.126 63.281 62.100 0.093 0.000 1.139 276 T CB -0.230 68.683 68.868 0.074 0.000 0.874 276 T HN 0.285 nan 8.240 nan 0.000 0.455 277 Q N 0.011 119.821 119.800 0.016 0.000 2.172 277 Q HA 0.039 4.380 4.340 0.002 0.000 0.200 277 Q C 2.223 178.216 176.000 -0.010 0.000 0.964 277 Q CA 0.732 56.532 55.803 -0.005 0.000 0.855 277 Q CB -0.179 28.549 28.738 -0.017 0.000 0.918 277 Q HN 0.319 nan 8.270 nan 0.000 0.444 278 L N -0.228 120.985 121.223 -0.016 0.000 2.072 278 L HA 0.029 4.371 4.340 0.002 0.000 0.205 278 L C 2.019 178.938 176.870 0.082 0.000 1.079 278 L CA 2.143 56.984 54.840 0.001 0.000 0.752 278 L CB -0.905 41.114 42.059 -0.066 0.000 0.906 278 L HN 0.127 nan 8.230 nan 0.000 0.436 279 G N -0.360 108.503 108.800 0.106 0.000 2.432 279 G HA2 -0.265 3.697 3.960 0.002 0.000 0.219 279 G HA3 -0.265 3.697 3.960 0.002 0.000 0.219 279 G C 1.563 176.600 174.900 0.228 0.000 1.135 279 G CA 0.979 46.201 45.100 0.204 0.000 0.767 279 G HN 0.415 nan 8.290 nan 0.000 0.550 280 L N 1.244 122.531 121.223 0.107 0.000 2.027 280 L HA 0.233 4.574 4.340 0.002 0.000 0.206 280 L C 3.076 179.933 176.870 -0.023 0.000 1.074 280 L CA 2.153 57.017 54.840 0.039 0.000 0.745 280 L CB -0.751 41.310 42.059 0.005 0.000 0.898 280 L HN 0.204 nan 8.230 nan 0.000 0.433 281 A N -1.129 121.652 122.820 -0.065 0.000 1.908 281 A HA -0.317 4.004 4.320 0.002 0.000 0.218 281 A C 2.322 179.903 177.584 -0.005 0.000 1.181 281 A CA 2.036 53.954 52.037 -0.198 0.000 0.627 281 A CB -1.323 17.513 19.000 -0.273 0.000 0.818 281 A HN 0.702 nan 8.150 nan 0.000 0.445 282 Y N 0.632 120.940 120.300 0.013 0.000 2.145 282 Y HA -0.074 4.477 4.550 0.002 0.000 0.286 282 Y C 2.564 178.531 175.900 0.110 0.000 1.145 282 Y CA 1.305 59.484 58.100 0.131 0.000 1.148 282 Y CB -0.677 37.893 38.460 0.185 0.000 0.981 282 Y HN 0.291 nan 8.280 nan 0.000 0.507 283 A N 0.647 123.403 122.820 -0.107 0.000 1.902 283 A HA -0.155 4.166 4.320 0.002 0.000 0.217 283 A C 2.319 179.803 177.584 -0.167 0.000 1.181 283 A CA 2.062 53.965 52.037 -0.223 0.000 0.623 283 A CB -1.153 17.821 19.000 -0.043 0.000 0.818 283 A HN 0.592 nan 8.150 nan 0.000 0.443 284 I N -0.629 119.823 120.570 -0.196 0.000 2.202 284 I HA -0.198 3.974 4.170 0.002 0.000 0.242 284 I C 2.599 178.712 176.117 -0.007 0.000 1.091 284 I CA 1.267 62.462 61.300 -0.176 0.000 1.368 284 I CB -0.327 37.499 38.000 -0.289 0.000 1.058 284 I HN 0.305 nan 8.210 nan 0.000 0.410 285 E N 0.410 120.604 120.200 -0.011 0.000 2.015 285 E HA -0.167 4.185 4.350 0.002 0.000 0.191 285 E C 2.251 178.886 176.600 0.058 0.000 0.991 285 E CA 1.267 57.715 56.400 0.079 0.000 0.802 285 E CB -0.217 29.608 29.700 0.208 0.000 0.759 285 E HN 0.347 nan 8.360 nan 0.000 0.447 286 M N -0.100 119.492 119.600 -0.013 0.000 2.296 286 M HA -0.026 4.455 4.480 0.002 0.000 0.265 286 M C 2.191 178.415 176.300 -0.127 0.000 1.064 286 M CA 1.066 56.298 55.300 -0.114 0.000 1.109 286 M CB -1.124 31.294 32.600 -0.303 0.000 1.396 286 M HN 0.100 nan 8.290 nan 0.000 0.430 287 G N -1.392 107.363 108.800 -0.074 0.000 2.572 287 G HA2 -0.052 3.909 3.960 0.002 0.000 0.216 287 G HA3 -0.052 3.909 3.960 0.002 0.000 0.216 287 G C 1.570 176.479 174.900 0.015 0.000 1.133 287 G CA 0.457 45.557 45.100 0.001 0.000 0.791 287 G HN 0.467 nan 8.290 nan 0.000 0.538 288 S N -0.015 115.715 115.700 0.050 0.000 2.524 288 S HA 0.487 4.958 4.470 0.002 0.000 0.216 288 S C 1.091 175.676 174.600 -0.024 0.000 0.987 288 S CA 0.179 58.389 58.200 0.016 0.000 0.909 288 S CB 0.389 63.623 63.200 0.056 0.000 0.781 288 S HN 0.541 nan 8.310 nan 0.000 0.521 289 A N 2.132 124.932 122.820 -0.033 0.000 2.306 289 A HA 0.653 4.974 4.320 0.002 0.000 0.314 289 A C 0.368 177.908 177.584 -0.073 0.000 1.164 289 A CA -0.530 51.481 52.037 -0.044 0.000 0.822 289 A CB 0.570 19.548 19.000 -0.036 0.000 1.130 289 A HN 0.285 nan 8.150 nan 0.000 0.496 290 T N -0.964 113.549 114.554 -0.068 0.000 2.930 290 T HA 0.837 5.189 4.350 0.002 0.000 0.290 290 T C 0.399 175.061 174.700 -0.064 0.000 1.052 290 T CA -0.006 62.047 62.100 -0.078 0.000 1.017 290 T CB 1.242 70.064 68.868 -0.077 0.000 1.137 290 T HN 2.610 nan 8.240 nan 0.000 0.511 291 G N 0.000 108.762 108.800 -0.063 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 291 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925