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 1bqa_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN ATGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSXNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.207 176.300 -0.155 0.000 1.140 5 M CA 0.000 55.096 55.300 -0.341 0.000 0.988 5 M CB 0.000 32.268 32.600 -0.553 0.000 1.302 6 F N 1.174 121.123 119.950 -0.002 0.000 2.678 6 F HA 0.319 4.841 4.527 -0.007 0.000 0.305 6 F C 1.666 177.464 175.800 -0.003 0.000 1.090 6 F CA 0.001 57.999 58.000 -0.003 0.000 1.272 6 F CB -0.567 38.432 39.000 -0.002 0.000 1.060 6 F HN 0.067 nan 8.300 nan 0.000 0.576 7 E N 0.608 120.876 120.200 0.114 0.000 2.070 7 E HA -0.218 4.127 4.350 -0.008 0.000 0.197 7 E C 1.466 178.105 176.600 0.064 0.000 1.004 7 E CA 1.368 57.809 56.400 0.068 0.000 0.805 7 E CB -0.316 29.397 29.700 0.022 0.000 0.744 7 E HN 0.325 nan 8.360 nan 0.000 0.451 8 N N 0.162 118.899 118.700 0.062 0.000 2.276 8 N HA 0.106 4.841 4.740 -0.008 0.000 0.212 8 N C -0.579 174.961 175.510 0.050 0.000 1.127 8 N CA -0.164 52.914 53.050 0.046 0.000 0.834 8 N CB 0.340 38.846 38.487 0.031 0.000 1.014 8 N HN 0.097 nan 8.380 nan 0.000 0.491 9 I N 1.822 122.434 120.570 0.069 0.000 2.533 9 I HA -0.035 4.130 4.170 -0.008 0.000 0.284 9 I C 0.693 176.824 176.117 0.024 0.000 1.109 9 I CA 0.011 61.340 61.300 0.049 0.000 1.412 9 I CB 0.945 38.976 38.000 0.052 0.000 1.396 9 I HN 0.031 nan 8.210 nan 0.000 0.543 10 T N 3.943 118.504 114.554 0.012 0.000 2.856 10 T HA 0.603 4.948 4.350 -0.008 0.000 0.292 10 T C 0.253 174.949 174.700 -0.007 0.000 0.980 10 T CA -1.045 61.056 62.100 0.003 0.000 1.091 10 T CB 1.399 70.268 68.868 0.001 0.000 0.936 10 T HN 0.650 nan 8.240 nan 0.000 0.503 11 A N 2.393 125.209 122.820 -0.008 0.000 2.531 11 A HA 0.558 4.873 4.320 -0.008 0.000 0.236 11 A C 0.930 178.503 177.584 -0.018 0.000 1.062 11 A CA -0.309 51.719 52.037 -0.015 0.000 0.760 11 A CB -0.635 18.358 19.000 -0.011 0.000 0.995 11 A HN 1.421 nan 8.150 nan 0.000 0.501 12 A N 3.458 126.263 122.820 -0.025 0.000 2.407 12 A HA 0.585 4.900 4.320 -0.008 0.000 0.248 12 A C -1.791 175.778 177.584 -0.025 0.000 1.082 12 A CA -1.136 50.884 52.037 -0.028 0.000 0.785 12 A CB -0.664 18.314 19.000 -0.036 0.000 1.020 12 A HN 0.763 nan 8.150 nan 0.000 0.489 13 P HA 0.365 nan 4.420 nan 0.000 0.268 13 P C -0.317 176.968 177.300 -0.025 0.000 1.205 13 P CA 0.029 63.115 63.100 -0.023 0.000 0.771 13 P CB 0.589 32.273 31.700 -0.025 0.000 0.858 14 A N 2.462 125.271 122.820 -0.018 0.000 2.409 14 A HA 0.328 4.643 4.320 -0.008 0.000 0.262 14 A C 0.110 177.682 177.584 -0.019 0.000 1.113 14 A CA -0.511 51.516 52.037 -0.016 0.000 0.790 14 A CB -0.315 18.681 19.000 -0.007 0.000 1.046 14 A HN 0.679 nan 8.150 nan 0.000 0.496 15 D N 3.150 123.535 120.400 -0.025 0.000 2.312 15 D HA 0.374 5.009 4.640 -0.008 0.000 0.252 15 D C -1.903 174.389 176.300 -0.014 0.000 1.150 15 D CA -1.513 52.469 54.000 -0.030 0.000 0.870 15 D CB 0.901 41.668 40.800 -0.056 0.000 1.153 15 D HN 0.151 nan 8.370 nan 0.000 0.457 16 P HA -0.260 nan 4.420 nan 0.000 0.218 16 P C 1.695 179.005 177.300 0.018 0.000 1.165 16 P CA 1.299 64.405 63.100 0.010 0.000 0.922 16 P CB -0.122 31.584 31.700 0.008 0.000 0.794 17 I N -1.856 118.715 120.570 0.001 0.000 2.087 17 I HA -0.305 3.860 4.170 -0.008 0.000 0.240 17 I C 1.944 178.069 176.117 0.013 0.000 1.054 17 I CA 2.104 63.407 61.300 0.005 0.000 1.311 17 I CB -0.969 37.025 38.000 -0.009 0.000 1.024 17 I HN -0.207 nan 8.210 nan 0.000 0.402 18 L N 1.622 122.848 121.223 0.005 0.000 2.079 18 L HA -0.073 4.262 4.340 -0.008 0.000 0.210 18 L C 2.659 179.543 176.870 0.024 0.000 1.081 18 L CA 2.128 56.973 54.840 0.009 0.000 0.752 18 L CB -1.585 40.473 42.059 -0.002 0.000 0.896 18 L HN 0.494 nan 8.230 nan 0.000 0.433 19 G N -1.102 107.715 108.800 0.028 0.000 2.402 19 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.216 19 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.216 19 G C 1.634 176.581 174.900 0.078 0.000 1.162 19 G CA 0.305 45.431 45.100 0.044 0.000 0.777 19 G HN 0.245 nan 8.290 nan 0.000 0.539 20 L N 0.680 121.957 121.223 0.089 0.000 2.046 20 L HA -0.089 4.246 4.340 -0.008 0.000 0.208 20 L C 3.288 180.242 176.870 0.140 0.000 1.077 20 L CA 1.800 56.731 54.840 0.153 0.000 0.747 20 L CB -0.715 41.425 42.059 0.135 0.000 0.896 20 L HN 0.344 nan 8.230 nan 0.000 0.432 21 A N -0.189 122.676 122.820 0.075 0.000 1.873 21 A HA -0.289 4.026 4.320 -0.008 0.000 0.218 21 A C 1.932 179.569 177.584 0.088 0.000 1.193 21 A CA 2.156 54.232 52.037 0.065 0.000 0.629 21 A CB -0.785 18.234 19.000 0.031 0.000 0.826 21 A HN 0.487 nan 8.150 nan 0.000 0.447 22 D N -0.432 120.006 120.400 0.063 0.000 2.123 22 D HA -0.137 4.498 4.640 -0.008 0.000 0.196 22 D C 1.978 178.309 176.300 0.052 0.000 0.992 22 D CA 1.199 55.227 54.000 0.046 0.000 0.833 22 D CB -0.225 40.596 40.800 0.035 0.000 0.954 22 D HN 0.435 nan 8.370 nan 0.000 0.455 23 L N 0.003 121.287 121.223 0.102 0.000 2.017 23 L HA -0.191 4.144 4.340 -0.008 0.000 0.208 23 L C 2.422 179.347 176.870 0.091 0.000 1.073 23 L CA 0.857 55.787 54.840 0.149 0.000 0.745 23 L CB -0.267 41.958 42.059 0.276 0.000 0.894 23 L HN -0.030 nan 8.230 nan 0.000 0.432 24 F N 0.755 120.575 119.950 -0.217 0.000 2.095 24 F HA -0.291 4.230 4.527 -0.011 0.000 0.298 24 F C 2.769 178.388 175.800 -0.300 0.000 1.104 24 F CA 1.999 59.620 58.000 -0.632 0.000 1.232 24 F CB -0.361 38.207 39.000 -0.720 0.000 0.987 24 F HN -0.035 nan 8.300 nan 0.000 0.475 25 R N 0.705 121.075 120.500 -0.217 0.000 2.080 25 R HA -0.126 4.209 4.340 -0.008 0.000 0.236 25 R C 1.986 178.148 176.300 -0.230 0.000 1.137 25 R CA 1.519 57.475 56.100 -0.240 0.000 0.943 25 R CB -0.869 29.391 30.300 -0.067 0.000 0.846 25 R HN 0.288 nan 8.270 nan 0.000 0.431 26 A N 0.874 123.617 122.820 -0.127 0.000 2.247 26 A HA -0.048 4.267 4.320 -0.008 0.000 0.205 26 A C -0.053 177.475 177.584 -0.092 0.000 1.261 26 A CA 0.389 52.375 52.037 -0.085 0.000 0.853 26 A CB -0.407 18.575 19.000 -0.030 0.000 0.793 26 A HN 0.406 nan 8.150 nan 0.000 0.487 27 D N 0.518 120.812 120.400 -0.177 0.000 2.317 27 D HA 0.130 4.765 4.640 -0.008 0.000 0.234 27 D C 0.775 176.985 176.300 -0.151 0.000 1.112 27 D CA -0.233 53.686 54.000 -0.135 0.000 0.840 27 D CB 0.776 41.491 40.800 -0.141 0.000 1.078 27 D HN 0.484 nan 8.370 nan 0.000 0.486 28 E N 2.783 122.936 120.200 -0.080 0.000 2.204 28 E HA -0.109 4.236 4.350 -0.008 0.000 0.194 28 E C 0.587 177.152 176.600 -0.059 0.000 0.989 28 E CA 0.160 56.519 56.400 -0.069 0.000 0.824 28 E CB 0.177 29.852 29.700 -0.042 0.000 0.756 28 E HN 0.258 nan 8.360 nan 0.000 0.477 29 R N 1.892 122.370 120.500 -0.037 0.000 2.644 29 R HA -0.077 4.258 4.340 -0.008 0.000 0.265 29 R C -1.383 174.905 176.300 -0.019 0.000 0.985 29 R CA -0.172 55.923 56.100 -0.008 0.000 1.097 29 R CB 0.253 30.576 30.300 0.039 0.000 0.931 29 R HN 0.049 nan 8.270 nan 0.000 0.419 30 P HA 0.041 nan 4.420 nan 0.000 0.214 30 P C 0.720 178.043 177.300 0.038 0.000 1.152 30 P CA 1.020 64.125 63.100 0.008 0.000 0.874 30 P CB 0.075 31.782 31.700 0.011 0.000 0.782 31 G N 0.968 109.807 108.800 0.065 0.000 2.882 31 G HA2 -0.088 3.867 3.960 -0.008 0.000 0.206 31 G HA3 -0.088 3.867 3.960 -0.008 0.000 0.206 31 G C 0.349 175.336 174.900 0.146 0.000 1.155 31 G CA -0.252 44.904 45.100 0.095 0.000 0.800 31 G HN 0.424 nan 8.290 nan 0.000 0.524 32 K N 0.039 120.538 120.400 0.165 0.000 2.569 32 K HA 0.182 4.497 4.320 -0.008 0.000 0.280 32 K C -0.626 176.196 176.600 0.371 0.000 0.984 32 K CA 0.535 57.004 56.287 0.304 0.000 1.064 32 K CB 0.588 33.222 32.500 0.224 0.000 0.866 32 K HN 0.090 nan 8.250 nan 0.000 0.492 33 I N 1.954 122.757 120.570 0.387 0.000 2.499 33 I HA 0.136 4.301 4.170 -0.008 0.000 0.288 33 I C -0.851 175.268 176.117 0.004 0.000 1.048 33 I CA -0.991 60.411 61.300 0.171 0.000 1.062 33 I CB 1.983 40.048 38.000 0.108 0.000 1.238 33 I HN 0.672 nan 8.210 nan 0.000 0.426 34 N N 6.900 125.377 118.700 -0.371 0.000 2.501 34 N HA 0.388 5.123 4.740 -0.008 0.000 0.245 34 N C -0.080 175.259 175.510 -0.286 0.000 0.974 34 N CA -0.266 52.426 53.050 -0.597 0.000 0.941 34 N CB 1.076 38.746 38.487 -1.361 0.000 1.122 34 N HN 0.614 nan 8.380 nan 0.000 0.507 35 L N 1.625 122.767 121.223 -0.134 0.000 2.607 35 L HA 0.334 4.669 4.340 -0.008 0.000 0.228 35 L C 1.760 178.602 176.870 -0.047 0.000 1.123 35 L CA -0.029 54.754 54.840 -0.096 0.000 0.890 35 L CB 0.456 42.470 42.059 -0.074 0.000 1.103 35 L HN 0.525 nan 8.230 nan 0.000 0.468 36 G N 0.884 109.649 108.800 -0.057 0.000 3.088 36 G HA2 0.151 4.106 3.960 -0.008 0.000 0.212 36 G HA3 0.151 4.106 3.960 -0.008 0.000 0.212 36 G C 0.754 175.643 174.900 -0.018 0.000 1.173 36 G CA -0.299 44.793 45.100 -0.013 0.000 0.779 36 G HN 0.312 nan 8.290 nan 0.000 0.540 37 I N -2.361 118.178 120.570 -0.052 0.000 2.938 37 I HA 0.574 4.739 4.170 -0.008 0.000 0.285 37 I C 1.260 177.429 176.117 0.085 0.000 1.182 37 I CA -0.089 61.189 61.300 -0.038 0.000 1.388 37 I CB 1.095 39.032 38.000 -0.106 0.000 1.390 37 I HN -0.134 nan 8.210 nan 0.000 0.600 38 G N 3.427 112.276 108.800 0.081 0.000 3.453 38 G HA2 0.482 4.437 3.960 -0.008 0.000 0.263 38 G HA3 0.482 4.437 3.960 -0.008 0.000 0.263 38 G C 0.139 175.137 174.900 0.163 0.000 1.060 38 G CA 0.461 45.698 45.100 0.229 0.000 0.793 38 G HN 0.770 nan 8.290 nan 0.000 0.532 39 V N -3.382 116.527 119.914 -0.009 0.000 3.155 39 V HA 0.744 4.859 4.120 -0.008 0.000 0.313 39 V C -0.487 175.604 176.094 -0.004 0.000 1.162 39 V CA -2.057 60.187 62.300 -0.094 0.000 1.048 39 V CB 1.520 33.029 31.823 -0.522 0.000 1.092 39 V HN 0.106 nan 8.190 nan 0.000 0.447 40 Y N 1.311 121.642 120.300 0.051 0.000 2.336 40 Y HA 0.602 5.147 4.550 -0.009 0.000 0.331 40 Y C 0.216 176.146 175.900 0.049 0.000 1.211 40 Y CA 0.204 58.354 58.100 0.084 0.000 1.346 40 Y CB 0.800 39.411 38.460 0.251 0.000 1.271 40 Y HN 0.786 nan 8.280 nan 0.000 0.538 41 K N 3.991 123.873 120.400 -0.862 0.000 2.469 41 K HA 0.216 4.531 4.320 -0.008 0.000 0.254 41 K C -1.404 174.691 176.600 -0.843 0.000 0.939 41 K CA -1.020 54.924 56.287 -0.571 0.000 0.812 41 K CB 1.656 33.958 32.500 -0.330 0.000 1.301 41 K HN 0.791 nan 8.250 nan 0.000 0.433 42 D N 0.530 120.740 120.400 -0.316 0.000 2.466 42 D HA -0.030 4.605 4.640 -0.008 0.000 0.262 42 D C 1.051 177.287 176.300 -0.107 0.000 1.177 42 D CA -0.317 53.602 54.000 -0.135 0.000 1.035 42 D CB 0.481 41.335 40.800 0.089 0.000 1.105 42 D HN 0.548 nan 8.370 nan 0.000 0.551 43 E N -0.501 119.677 120.200 -0.036 0.000 2.273 43 E HA -0.253 4.092 4.350 -0.008 0.000 0.198 43 E C 1.273 177.857 176.600 -0.026 0.000 1.002 43 E CA 1.990 58.373 56.400 -0.029 0.000 0.828 43 E CB -1.052 28.647 29.700 -0.002 0.000 0.747 43 E HN 0.617 nan 8.360 nan 0.000 0.491 44 T N -3.522 111.021 114.554 -0.018 0.000 3.107 44 T HA 0.391 4.736 4.350 -0.008 0.000 0.249 44 T C 1.347 176.035 174.700 -0.019 0.000 1.096 44 T CA 0.544 62.638 62.100 -0.010 0.000 1.012 44 T CB 0.030 68.901 68.868 0.005 0.000 0.977 44 T HN 0.408 nan 8.240 nan 0.000 0.527 45 G N 2.032 110.804 108.800 -0.047 0.000 2.149 45 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.235 45 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.235 45 G C -0.227 174.645 174.900 -0.048 0.000 1.018 45 G CA 0.236 45.299 45.100 -0.061 0.000 0.728 45 G HN 0.945 nan 8.290 nan 0.000 0.508 46 K N -1.220 119.160 120.400 -0.034 0.000 2.350 46 K HA 0.790 5.105 4.320 -0.008 0.000 0.241 46 K C -0.708 175.907 176.600 0.026 0.000 0.994 46 K CA -0.915 55.371 56.287 -0.002 0.000 0.839 46 K CB 1.728 34.242 32.500 0.023 0.000 1.244 46 K HN -0.016 nan 8.250 nan 0.000 0.443 47 T N 3.071 117.661 114.554 0.059 0.000 3.336 47 T HA 0.234 4.579 4.350 -0.008 0.000 0.384 47 T C -2.165 172.638 174.700 0.172 0.000 1.704 47 T CA -1.144 61.041 62.100 0.142 0.000 1.334 47 T CB 0.082 69.001 68.868 0.086 0.000 1.131 47 T HN 0.511 nan 8.240 nan 0.000 0.684 48 P HA 0.300 nan 4.420 nan 0.000 0.273 48 P C -0.357 177.040 177.300 0.161 0.000 1.250 48 P CA -0.476 62.710 63.100 0.143 0.000 0.793 48 P CB 0.678 32.453 31.700 0.124 0.000 1.011 49 V N 1.522 121.511 119.914 0.126 0.000 2.498 49 V HA 0.060 4.175 4.120 -0.008 0.000 0.279 49 V C 0.786 176.943 176.094 0.104 0.000 1.048 49 V CA -0.665 61.708 62.300 0.121 0.000 0.967 49 V CB 0.647 32.532 31.823 0.103 0.000 0.988 49 V HN 0.365 nan 8.190 nan 0.000 0.473 50 L N 4.485 125.772 121.223 0.106 0.000 2.485 50 L HA 0.110 4.445 4.340 -0.008 0.000 0.275 50 L C 1.761 178.675 176.870 0.074 0.000 1.207 50 L CA 0.991 55.884 54.840 0.088 0.000 0.855 50 L CB 0.617 42.738 42.059 0.104 0.000 1.114 50 L HN 0.803 nan 8.230 nan 0.000 0.485 51 T N 0.257 114.845 114.554 0.058 0.000 2.684 51 T HA -0.177 4.168 4.350 -0.008 0.000 0.267 51 T C 1.846 176.577 174.700 0.052 0.000 1.036 51 T CA 1.809 63.938 62.100 0.048 0.000 1.148 51 T CB -0.102 68.785 68.868 0.032 0.000 0.863 51 T HN 0.856 nan 8.240 nan 0.000 0.436 52 S N 1.156 116.894 115.700 0.063 0.000 2.400 52 S HA -0.089 4.376 4.470 -0.008 0.000 0.232 52 S C 2.142 176.773 174.600 0.052 0.000 1.025 52 S CA 0.927 59.166 58.200 0.065 0.000 0.993 52 S CB -0.881 62.387 63.200 0.114 0.000 0.808 52 S HN 0.305 nan 8.310 nan 0.000 0.478 53 V N 1.793 121.747 119.914 0.067 0.000 2.323 53 V HA -0.079 4.036 4.120 -0.008 0.000 0.244 53 V C 2.753 178.875 176.094 0.047 0.000 1.041 53 V CA 2.023 64.355 62.300 0.054 0.000 1.025 53 V CB -0.707 31.164 31.823 0.079 0.000 0.656 53 V HN 0.370 nan 8.190 nan 0.000 0.451 54 K N 0.435 120.871 120.400 0.060 0.000 2.063 54 K HA -0.189 4.126 4.320 -0.008 0.000 0.208 54 K C 2.123 178.758 176.600 0.059 0.000 1.048 54 K CA 1.621 57.946 56.287 0.063 0.000 0.928 54 K CB -0.246 32.289 32.500 0.059 0.000 0.713 54 K HN 0.375 nan 8.250 nan 0.000 0.442 55 K N -0.614 119.816 120.400 0.050 0.000 2.057 55 K HA -0.104 4.210 4.320 -0.008 0.000 0.207 55 K C 2.108 178.746 176.600 0.064 0.000 1.049 55 K CA 1.314 57.631 56.287 0.050 0.000 0.931 55 K CB -0.208 32.311 32.500 0.031 0.000 0.714 55 K HN 0.193 nan 8.250 nan 0.000 0.440 56 A N 1.610 124.451 122.820 0.035 0.000 1.933 56 A HA -0.203 4.112 4.320 -0.008 0.000 0.218 56 A C 1.863 179.498 177.584 0.085 0.000 1.175 56 A CA 1.467 53.521 52.037 0.029 0.000 0.628 56 A CB -0.338 18.637 19.000 -0.041 0.000 0.814 56 A HN 0.299 nan 8.150 nan 0.000 0.444 57 E N -1.008 119.229 120.200 0.062 0.000 2.150 57 E HA -0.232 4.113 4.350 -0.008 0.000 0.193 57 E C 2.197 178.865 176.600 0.113 0.000 0.985 57 E CA 1.283 57.741 56.400 0.097 0.000 0.814 57 E CB -0.087 29.694 29.700 0.136 0.000 0.752 57 E HN 0.749 nan 8.360 nan 0.000 0.466 58 Q N 0.328 120.190 119.800 0.104 0.000 2.079 58 Q HA -0.216 4.119 4.340 -0.008 0.000 0.200 58 Q C 1.874 177.927 176.000 0.088 0.000 0.974 58 Q CA 1.405 57.259 55.803 0.084 0.000 0.840 58 Q CB -0.435 28.350 28.738 0.078 0.000 0.898 58 Q HN 0.392 nan 8.270 nan 0.000 0.430 59 Y N 0.124 120.426 120.300 0.003 0.000 2.181 59 Y HA -0.177 4.368 4.550 -0.009 0.000 0.288 59 Y C 1.555 177.453 175.900 -0.005 0.000 1.146 59 Y CA 1.773 59.871 58.100 -0.004 0.000 1.164 59 Y CB -0.077 38.374 38.460 -0.014 0.000 0.982 59 Y HN 0.165 nan 8.280 nan 0.000 0.515 60 L N -0.878 120.368 121.223 0.039 0.000 2.056 60 L HA -0.183 4.152 4.340 -0.008 0.000 0.207 60 L C 2.393 179.219 176.870 -0.074 0.000 1.078 60 L CA 0.921 55.740 54.840 -0.035 0.000 0.749 60 L CB -0.720 41.376 42.059 0.062 0.000 0.901 60 L HN 0.308 nan 8.230 nan 0.000 0.433 61 L N 0.203 121.413 121.223 -0.022 0.000 2.012 61 L HA -0.243 4.092 4.340 -0.008 0.000 0.210 61 L C 2.334 179.159 176.870 -0.075 0.000 1.073 61 L CA 1.911 56.734 54.840 -0.027 0.000 0.748 61 L CB -0.434 41.625 42.059 0.000 0.000 0.891 61 L HN 0.223 nan 8.230 nan 0.000 0.431 62 E N -1.092 119.038 120.200 -0.117 0.000 2.216 62 E HA -0.085 4.260 4.350 -0.008 0.000 0.192 62 E C 1.509 177.991 176.600 -0.196 0.000 0.988 62 E CA 0.959 57.276 56.400 -0.139 0.000 0.834 62 E CB -0.002 29.619 29.700 -0.131 0.000 0.772 62 E HN 0.619 nan 8.360 nan 0.000 0.479 63 N N 0.211 118.727 118.700 -0.307 0.000 2.294 63 N HA 0.030 4.765 4.740 -0.008 0.000 0.186 63 N C 0.334 175.737 175.510 -0.179 0.000 1.107 63 N CA 0.073 52.941 53.050 -0.304 0.000 0.884 63 N CB 0.677 38.832 38.487 -0.554 0.000 1.030 63 N HN 0.153 nan 8.380 nan 0.000 0.482 67 T N 0.407 114.939 114.554 -0.037 0.000 2.886 67 T HA 0.547 4.892 4.350 -0.008 0.000 0.330 67 T C -1.683 172.989 174.700 -0.047 0.000 1.488 67 T CA -0.570 61.505 62.100 -0.041 0.000 1.054 67 T CB 2.081 70.929 68.868 -0.034 0.000 1.348 67 T HN 0.122 nan 8.240 nan 0.000 0.489 68 K N 2.045 122.405 120.400 -0.066 0.000 2.618 68 K HA 0.287 4.602 4.320 -0.008 0.000 0.207 68 K C 0.241 176.765 176.600 -0.126 0.000 1.058 68 K CA -0.493 55.746 56.287 -0.080 0.000 1.086 68 K CB 0.212 32.663 32.500 -0.082 0.000 0.827 68 K HN 0.384 nan 8.250 nan 0.000 0.481 69 N N 0.812 119.449 118.700 -0.104 0.000 2.441 69 N HA -0.084 4.651 4.740 -0.008 0.000 0.251 69 N C -0.618 174.854 175.510 -0.064 0.000 1.242 69 N CA 0.207 53.184 53.050 -0.122 0.000 0.898 69 N CB 0.318 38.780 38.487 -0.042 0.000 1.100 69 N HN -0.040 nan 8.380 nan 0.000 0.443 70 Y N 1.592 121.893 120.300 0.000 0.000 2.987 70 Y HA -0.088 4.457 4.550 -0.009 0.000 0.339 70 Y C 0.952 176.854 175.900 0.003 0.000 1.272 70 Y CA 0.505 58.607 58.100 0.003 0.000 1.562 70 Y CB 0.043 38.506 38.460 0.005 0.000 1.253 70 Y HN 0.300 nan 8.280 nan 0.000 0.604 71 L N 2.221 123.558 121.223 0.189 0.000 2.454 71 L HA 0.456 4.791 4.340 -0.008 0.000 0.256 71 L C 1.250 178.176 176.870 0.095 0.000 1.136 71 L CA -0.604 54.298 54.840 0.103 0.000 0.804 71 L CB 0.322 42.418 42.059 0.061 0.000 1.181 71 L HN 0.803 nan 8.230 nan 0.000 0.469 72 G N -0.200 108.640 108.800 0.067 0.000 2.636 72 G HA2 0.213 4.168 3.960 -0.008 0.000 0.246 72 G HA3 0.213 4.168 3.960 -0.008 0.000 0.246 72 G C 0.943 175.866 174.900 0.038 0.000 1.216 72 G CA -0.452 44.678 45.100 0.049 0.000 0.854 72 G HN 0.657 nan 8.290 nan 0.000 0.572 73 I N 0.339 120.911 120.570 0.002 0.000 2.248 73 I HA -0.190 3.975 4.170 -0.008 0.000 0.248 73 I C 1.967 178.094 176.117 0.016 0.000 1.107 73 I CA 1.656 62.939 61.300 -0.028 0.000 1.373 73 I CB -0.080 37.862 38.000 -0.097 0.000 1.055 73 I HN 0.565 nan 8.210 nan 0.000 0.418 74 D N 0.425 120.860 120.400 0.059 0.000 2.340 74 D HA 0.174 4.809 4.640 -0.008 0.000 0.220 74 D C 1.101 177.492 176.300 0.151 0.000 1.039 74 D CA 0.777 54.869 54.000 0.153 0.000 0.866 74 D CB -0.296 40.706 40.800 0.336 0.000 0.913 74 D HN 0.386 nan 8.370 nan 0.000 0.523 75 G N 1.021 109.876 108.800 0.092 0.000 2.632 75 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.224 75 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.224 75 G C -0.299 174.635 174.900 0.056 0.000 1.341 75 G CA -0.359 44.767 45.100 0.043 0.000 0.880 75 G HN 0.318 nan 8.290 nan 0.000 0.566 76 I N 2.665 123.244 120.570 0.015 0.000 2.664 76 I HA 0.097 4.262 4.170 -0.008 0.000 0.284 76 I C -0.842 175.349 176.117 0.125 0.000 1.154 76 I CA -1.162 60.170 61.300 0.053 0.000 1.402 76 I CB 1.035 39.045 38.000 0.016 0.000 1.395 76 I HN 0.293 nan 8.210 nan 0.000 0.545 77 P HA -0.187 nan 4.420 nan 0.000 0.214 77 P C 1.126 178.474 177.300 0.079 0.000 1.163 77 P CA 1.384 64.536 63.100 0.086 0.000 0.889 77 P CB 0.192 31.927 31.700 0.059 0.000 0.790 78 E N -1.251 118.986 120.200 0.062 0.000 2.160 78 E HA -0.194 4.151 4.350 -0.008 0.000 0.195 78 E C 1.801 178.418 176.600 0.028 0.000 0.991 78 E CA 0.901 57.318 56.400 0.029 0.000 0.810 78 E CB -1.320 28.387 29.700 0.012 0.000 0.742 78 E HN 0.276 nan 8.360 nan 0.000 0.466 79 F N 1.007 120.911 119.950 -0.077 0.000 2.134 79 F HA -0.089 4.432 4.527 -0.009 0.000 0.299 79 F C 2.188 177.952 175.800 -0.060 0.000 1.097 79 F CA 1.840 59.773 58.000 -0.111 0.000 1.264 79 F CB -0.575 38.355 39.000 -0.116 0.000 1.001 79 F HN 0.062 nan 8.300 nan 0.000 0.479 80 G N 0.686 109.553 108.800 0.111 0.000 2.421 80 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.216 80 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.216 80 G C 1.635 176.492 174.900 -0.071 0.000 1.171 80 G CA 0.963 46.080 45.100 0.029 0.000 0.775 80 G HN 0.507 nan 8.290 nan 0.000 0.543 81 R N -0.382 120.089 120.500 -0.048 0.000 2.075 81 R HA 0.015 4.350 4.340 -0.008 0.000 0.232 81 R C 2.449 178.697 176.300 -0.086 0.000 1.126 81 R CA 1.535 57.606 56.100 -0.049 0.000 0.963 81 R CB -1.281 29.005 30.300 -0.023 0.000 0.858 81 R HN 0.283 nan 8.270 nan 0.000 0.435 82 C N 0.878 120.095 119.300 -0.139 0.000 2.425 82 C HA -0.036 4.419 4.460 -0.008 0.000 0.277 82 C C 2.698 177.572 174.990 -0.193 0.000 1.280 82 C CA 1.294 60.214 59.018 -0.164 0.000 1.744 82 C CB -0.917 26.689 27.740 -0.222 0.000 1.989 82 C HN 0.614 nan 8.230 nan 0.000 0.491 83 T N 0.546 114.923 114.554 -0.294 0.000 2.708 83 T HA -0.211 4.134 4.350 -0.008 0.000 0.266 83 T C 1.854 176.430 174.700 -0.206 0.000 1.037 83 T CA 1.473 63.414 62.100 -0.265 0.000 1.146 83 T CB -0.305 68.341 68.868 -0.369 0.000 0.865 83 T HN 0.643 nan 8.240 nan 0.000 0.435 84 Q N 0.489 120.198 119.800 -0.152 0.000 2.084 84 Q HA -0.133 4.202 4.340 -0.008 0.000 0.202 84 Q C 2.401 178.352 176.000 -0.082 0.000 0.978 84 Q CA 1.296 57.034 55.803 -0.109 0.000 0.844 84 Q CB -0.132 28.647 28.738 0.069 0.000 0.898 84 Q HN 0.619 nan 8.270 nan 0.000 0.426 85 E N 0.276 120.451 120.200 -0.041 0.000 2.077 85 E HA -0.189 4.156 4.350 -0.008 0.000 0.193 85 E C 1.912 178.494 176.600 -0.029 0.000 0.989 85 E CA 0.648 57.045 56.400 -0.005 0.000 0.800 85 E CB -0.004 29.693 29.700 -0.006 0.000 0.746 85 E HN 0.136 nan 8.360 nan 0.000 0.452 86 L N 0.592 121.779 121.223 -0.060 0.000 2.083 86 L HA -0.170 4.164 4.340 -0.008 0.000 0.209 86 L C 1.953 178.776 176.870 -0.078 0.000 1.083 86 L CA 1.294 56.113 54.840 -0.035 0.000 0.752 86 L CB -0.237 41.817 42.059 -0.008 0.000 0.899 86 L HN 0.118 nan 8.230 nan 0.000 0.433 87 L N -1.985 119.095 121.223 -0.238 0.000 2.034 87 L HA -0.055 4.280 4.340 -0.008 0.000 0.203 87 L C 1.940 178.581 176.870 -0.381 0.000 1.074 87 L CA 1.748 56.336 54.840 -0.420 0.000 0.748 87 L CB -0.971 40.495 42.059 -0.989 0.000 0.905 87 L HN 0.146 nan 8.230 nan 0.000 0.439 88 F N -0.363 119.579 119.950 -0.012 0.000 2.749 88 F HA 0.524 5.046 4.527 -0.008 0.000 0.300 88 F C 1.328 177.117 175.800 -0.019 0.000 1.103 88 F CA -0.123 57.858 58.000 -0.032 0.000 1.342 88 F CB -0.916 38.062 39.000 -0.037 0.000 1.098 88 F HN 0.104 nan 8.300 nan 0.000 0.586 89 G N 1.597 110.462 108.800 0.109 0.000 2.764 89 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.686 89 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.686 89 G C -0.362 174.583 174.900 0.076 0.000 1.258 89 G CA -0.906 44.238 45.100 0.073 0.000 0.846 89 G HN 0.234 nan 8.290 nan 0.000 0.596 90 K N 0.600 121.028 120.400 0.047 0.000 2.355 90 K HA 0.460 4.775 4.320 -0.008 0.000 0.270 90 K C 1.575 178.196 176.600 0.034 0.000 1.003 90 K CA 1.158 57.469 56.287 0.039 0.000 0.957 90 K CB 0.340 32.855 32.500 0.024 0.000 0.939 90 K HN 2.258 nan 8.250 nan 0.000 0.482 91 G N 1.252 110.069 108.800 0.029 0.000 2.176 91 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.253 91 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.253 91 G C 0.098 175.009 174.900 0.018 0.000 0.979 91 G CA 0.486 45.597 45.100 0.019 0.000 0.641 91 G HN 0.656 nan 8.290 nan 0.000 0.530 92 S N 0.153 115.873 115.700 0.033 0.000 2.562 92 S HA 0.603 5.068 4.470 -0.008 0.000 0.281 92 S C 1.894 176.484 174.600 -0.016 0.000 1.333 92 S CA 0.652 58.864 58.200 0.021 0.000 1.052 92 S CB 1.152 64.393 63.200 0.068 0.000 0.884 92 S HN 1.660 nan 8.310 nan 0.000 0.506 93 A N 4.669 127.465 122.820 -0.040 0.000 1.933 93 A HA 0.002 4.317 4.320 -0.008 0.000 0.218 93 A C 1.988 179.523 177.584 -0.083 0.000 1.175 93 A CA 1.175 53.181 52.037 -0.052 0.000 0.628 93 A CB -0.750 18.219 19.000 -0.052 0.000 0.814 93 A HN 0.785 nan 8.150 nan 0.000 0.444 94 L N -0.227 120.907 121.223 -0.148 0.000 2.079 94 L HA -0.174 4.161 4.340 -0.008 0.000 0.210 94 L C 2.328 179.115 176.870 -0.138 0.000 1.081 94 L CA 1.552 56.257 54.840 -0.226 0.000 0.752 94 L CB -0.476 41.261 42.059 -0.537 0.000 0.896 94 L HN 0.429 nan 8.230 nan 0.000 0.433 95 I N -1.122 119.407 120.570 -0.069 0.000 2.235 95 I HA -0.203 3.962 4.170 -0.008 0.000 0.241 95 I C 1.933 178.039 176.117 -0.017 0.000 1.085 95 I CA 0.728 62.022 61.300 -0.009 0.000 1.378 95 I CB -0.374 37.652 38.000 0.043 0.000 1.076 95 I HN 0.274 nan 8.210 nan 0.000 0.415 96 N N 0.873 119.563 118.700 -0.018 0.000 2.364 96 N HA -0.167 4.568 4.740 -0.008 0.000 0.183 96 N C 0.897 176.395 175.510 -0.021 0.000 1.022 96 N CA 1.239 54.280 53.050 -0.015 0.000 0.883 96 N CB -0.314 38.166 38.487 -0.012 0.000 0.965 96 N HN 0.347 nan 8.380 nan 0.000 0.438 97 D N 0.459 120.839 120.400 -0.033 0.000 2.339 97 D HA 0.059 4.694 4.640 -0.008 0.000 0.217 97 D C -0.042 176.239 176.300 -0.032 0.000 1.050 97 D CA 0.080 54.061 54.000 -0.032 0.000 0.856 97 D CB 0.116 40.892 40.800 -0.040 0.000 0.922 97 D HN 0.087 nan 8.370 nan 0.000 0.518 98 K N -0.160 120.220 120.400 -0.034 0.000 3.278 98 K HA -0.238 4.077 4.320 -0.008 0.000 0.270 98 K C 0.776 177.349 176.600 -0.044 0.000 0.955 98 K CA 0.273 56.539 56.287 -0.035 0.000 0.723 98 K CB -1.125 31.360 32.500 -0.023 0.000 1.382 98 K HN 0.157 nan 8.250 nan 0.000 0.461 99 R N -0.338 120.125 120.500 -0.061 0.000 2.312 99 R HA 0.249 4.584 4.340 -0.008 0.000 0.205 99 R C 0.307 176.563 176.300 -0.073 0.000 0.904 99 R CA 0.602 56.664 56.100 -0.063 0.000 1.052 99 R CB 0.762 31.014 30.300 -0.079 0.000 1.014 99 R HN 0.330 nan 8.270 nan 0.000 0.503 100 A N 1.055 123.827 122.820 -0.080 0.000 2.365 100 A HA 0.654 4.969 4.320 -0.008 0.000 0.318 100 A C -0.710 176.789 177.584 -0.143 0.000 1.091 100 A CA -0.751 51.247 52.037 -0.065 0.000 0.763 100 A CB 1.215 20.236 19.000 0.034 0.000 1.248 100 A HN -0.020 nan 8.150 nan 0.000 0.442 101 R N 0.904 121.241 120.500 -0.272 0.000 2.621 101 R HA 0.692 5.027 4.340 -0.008 0.000 0.292 101 R C -1.205 174.779 176.300 -0.527 0.000 0.969 101 R CA -0.347 55.365 56.100 -0.646 0.000 0.887 101 R CB 1.933 31.407 30.300 -1.377 0.000 1.180 101 R HN 0.727 nan 8.270 nan 0.000 0.450 102 T N 1.018 115.343 114.554 -0.382 0.000 2.841 102 T HA 0.672 5.017 4.350 -0.008 0.000 0.283 102 T C -0.779 174.050 174.700 0.215 0.000 1.000 102 T CA -0.583 61.498 62.100 -0.032 0.000 0.977 102 T CB 1.922 70.805 68.868 0.026 0.000 0.979 102 T HN 0.608 nan 8.240 nan 0.000 0.446 103 A N 2.784 125.822 122.820 0.363 0.000 2.331 103 A HA 0.639 4.954 4.320 -0.008 0.000 0.320 103 A C -0.163 177.596 177.584 0.292 0.000 1.138 103 A CA -0.749 51.525 52.037 0.395 0.000 0.790 103 A CB 1.074 20.290 19.000 0.360 0.000 1.206 103 A HN 0.772 nan 8.150 nan 0.000 0.470 104 Q N 1.616 121.561 119.800 0.242 0.000 2.296 104 Q HA 0.447 4.782 4.340 -0.008 0.000 0.262 104 Q C -0.095 175.953 176.000 0.081 0.000 0.981 104 Q CA 0.271 56.148 55.803 0.124 0.000 0.905 104 Q CB 0.518 29.173 28.738 -0.138 0.000 1.186 104 Q HN 0.839 nan 8.270 nan 0.000 0.399 105 T N 0.745 115.328 114.554 0.049 0.000 2.901 105 T HA 0.573 4.918 4.350 -0.008 0.000 0.293 105 T C -2.729 171.892 174.700 -0.132 0.000 1.084 105 T CA -2.200 59.899 62.100 -0.002 0.000 1.008 105 T CB 1.692 70.611 68.868 0.083 0.000 1.170 105 T HN 0.432 nan 8.240 nan 0.000 0.509 106 P HA 0.394 nan 4.420 nan 0.000 0.256 106 P C 0.784 178.013 177.300 -0.119 0.000 1.688 106 P CA 0.834 63.781 63.100 -0.255 0.000 1.162 106 P CB -0.460 30.992 31.700 -0.413 0.000 1.870 107 G N 2.584 111.346 108.800 -0.063 0.000 2.829 107 G HA2 -0.126 3.829 3.960 -0.008 0.000 0.628 107 G HA3 -0.126 3.829 3.960 -0.008 0.000 0.628 107 G C 0.972 175.864 174.900 -0.013 0.000 1.412 107 G CA -0.494 44.592 45.100 -0.024 0.000 0.864 107 G HN 0.444 nan 8.290 nan 0.000 0.544 108 G N -1.287 107.492 108.800 -0.035 0.000 2.402 108 G HA2 0.062 4.017 3.960 -0.008 0.000 0.216 108 G HA3 0.062 4.017 3.960 -0.008 0.000 0.216 108 G C 1.898 176.811 174.900 0.021 0.000 1.162 108 G CA 2.380 47.454 45.100 -0.043 0.000 0.777 108 G HN 1.297 nan 8.290 nan 0.000 0.539 109 T N 1.137 115.726 114.554 0.058 0.000 2.684 109 T HA -0.099 4.246 4.350 -0.008 0.000 0.267 109 T C 2.500 177.242 174.700 0.072 0.000 1.036 109 T CA 1.579 63.762 62.100 0.137 0.000 1.148 109 T CB -0.686 68.289 68.868 0.178 0.000 0.863 109 T HN 0.356 nan 8.240 nan 0.000 0.436 110 G N 1.046 109.869 108.800 0.037 0.000 2.442 110 G HA2 -0.070 3.885 3.960 -0.008 0.000 0.219 110 G HA3 -0.070 3.885 3.960 -0.008 0.000 0.219 110 G C 1.825 176.772 174.900 0.079 0.000 1.141 110 G CA 0.957 46.076 45.100 0.032 0.000 0.763 110 G HN 0.601 nan 8.290 nan 0.000 0.554 111 A N 0.329 123.193 122.820 0.074 0.000 1.902 111 A HA 0.080 4.395 4.320 -0.008 0.000 0.217 111 A C 2.350 180.001 177.584 0.111 0.000 1.181 111 A CA 1.356 53.455 52.037 0.104 0.000 0.623 111 A CB -0.382 18.674 19.000 0.093 0.000 0.818 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 L N -0.312 120.966 121.223 0.091 0.000 1.994 112 L HA -0.134 4.201 4.340 -0.008 0.000 0.208 112 L C 2.537 179.396 176.870 -0.018 0.000 1.071 112 L CA 2.237 57.112 54.840 0.060 0.000 0.745 112 L CB -1.180 40.904 42.059 0.042 0.000 0.892 112 L HN 0.493 nan 8.230 nan 0.000 0.431 113 R N -0.420 120.068 120.500 -0.020 0.000 2.091 113 R HA -0.130 4.205 4.340 -0.008 0.000 0.238 113 R C 2.147 178.490 176.300 0.072 0.000 1.136 113 R CA 1.846 57.938 56.100 -0.014 0.000 0.959 113 R CB -1.036 29.273 30.300 0.016 0.000 0.856 113 R HN 0.200 nan 8.270 nan 0.000 0.437 114 V N 0.885 120.869 119.914 0.117 0.000 2.343 114 V HA -0.215 3.900 4.120 -0.008 0.000 0.247 114 V C 2.378 178.584 176.094 0.187 0.000 1.051 114 V CA 1.947 64.332 62.300 0.141 0.000 1.036 114 V CB -0.982 30.929 31.823 0.147 0.000 0.654 114 V HN 0.558 nan 8.190 nan 0.000 0.451 115 A N -0.100 122.840 122.820 0.199 0.000 1.902 115 A HA -0.112 4.203 4.320 -0.008 0.000 0.217 115 A C 2.445 180.246 177.584 0.361 0.000 1.181 115 A CA 2.077 54.290 52.037 0.293 0.000 0.623 115 A CB -0.819 18.350 19.000 0.283 0.000 0.818 115 A HN 0.564 nan 8.150 nan 0.000 0.443 116 A N 0.162 123.152 122.820 0.282 0.000 1.865 116 A HA -0.229 4.086 4.320 -0.008 0.000 0.217 116 A C 1.815 179.522 177.584 0.205 0.000 1.191 116 A CA 2.038 54.246 52.037 0.285 0.000 0.623 116 A CB -0.737 18.364 19.000 0.170 0.000 0.826 116 A HN 0.456 nan 8.150 nan 0.000 0.444 117 D N -1.156 119.342 120.400 0.164 0.000 2.123 117 D HA -0.142 4.493 4.640 -0.008 0.000 0.196 117 D C 1.637 178.023 176.300 0.143 0.000 0.992 117 D CA 1.467 55.541 54.000 0.123 0.000 0.833 117 D CB -0.485 40.373 40.800 0.097 0.000 0.954 117 D HN 0.498 nan 8.370 nan 0.000 0.455 118 F N 1.383 121.371 119.950 0.063 0.000 2.075 118 F HA -0.152 4.369 4.527 -0.009 0.000 0.297 118 F C 2.103 177.948 175.800 0.076 0.000 1.113 118 F CA 1.263 59.300 58.000 0.062 0.000 1.218 118 F CB -0.457 38.589 39.000 0.077 0.000 0.984 118 F HN -0.114 nan 8.300 nan 0.000 0.472 119 L N 0.277 121.465 121.223 -0.059 0.000 2.017 119 L HA -0.202 4.133 4.340 -0.008 0.000 0.208 119 L C 2.890 179.683 176.870 -0.128 0.000 1.073 119 L CA 1.253 55.995 54.840 -0.163 0.000 0.745 119 L CB -1.332 40.787 42.059 0.100 0.000 0.894 119 L HN 0.313 nan 8.230 nan 0.000 0.432 120 A N 0.198 123.004 122.820 -0.022 0.000 1.940 120 A HA -0.191 4.124 4.320 -0.008 0.000 0.219 120 A C 2.190 179.744 177.584 -0.050 0.000 1.176 120 A CA 1.701 53.731 52.037 -0.012 0.000 0.631 120 A CB -0.219 18.800 19.000 0.031 0.000 0.814 120 A HN 0.342 nan 8.150 nan 0.000 0.446 121 K N -0.817 119.535 120.400 -0.080 0.000 2.352 121 K HA 0.140 4.455 4.320 -0.008 0.000 0.194 121 K C 0.396 176.923 176.600 -0.122 0.000 1.038 121 K CA 0.430 56.671 56.287 -0.076 0.000 1.023 121 K CB -0.045 32.430 32.500 -0.041 0.000 0.840 121 K HN 0.501 nan 8.250 nan 0.000 0.519 122 N N 1.219 119.773 118.700 -0.243 0.000 2.197 122 N HA 0.001 4.736 4.740 -0.008 0.000 0.201 122 N C 0.458 175.830 175.510 -0.229 0.000 1.148 122 N CA 0.331 53.222 53.050 -0.265 0.000 0.883 122 N CB 1.240 39.486 38.487 -0.402 0.000 1.012 122 N HN 0.294 nan 8.380 nan 0.000 0.507 123 T N -2.223 112.207 114.554 -0.206 0.000 2.742 123 T HA 0.297 4.642 4.350 -0.008 0.000 0.282 123 T C 0.821 175.489 174.700 -0.054 0.000 1.025 123 T CA -0.545 61.487 62.100 -0.113 0.000 1.020 123 T CB 1.518 70.322 68.868 -0.107 0.000 1.317 123 T HN -0.072 nan 8.240 nan 0.000 0.538 124 S N -0.536 115.155 115.700 -0.015 0.000 2.577 124 S HA 0.277 4.742 4.470 -0.008 0.000 0.219 124 S C 0.610 175.220 174.600 0.016 0.000 0.962 124 S CA -0.516 57.686 58.200 0.004 0.000 0.921 124 S CB -0.576 62.636 63.200 0.019 0.000 0.789 124 S HN 0.649 nan 8.310 nan 0.000 0.497 125 V N 3.016 122.939 119.914 0.015 0.000 2.788 125 V HA 0.199 4.314 4.120 -0.008 0.000 0.307 125 V C 0.330 176.434 176.094 0.015 0.000 1.069 125 V CA 0.423 62.741 62.300 0.029 0.000 1.173 125 V CB 0.238 32.083 31.823 0.035 0.000 0.925 125 V HN 0.413 nan 8.190 nan 0.000 0.492 134 W N 5.894 127.030 121.300 -0.273 0.000 2.361 134 W HA 0.727 5.384 4.660 -0.005 0.000 0.309 134 W C 0.208 176.677 176.519 -0.083 0.000 1.122 134 W CA -0.115 57.141 57.345 -0.148 0.000 1.208 134 W CB 1.829 31.190 29.460 -0.165 0.000 1.246 134 W HN 0.803 nan 8.180 nan 0.000 0.490 135 V N 1.074 121.012 119.914 0.041 0.000 2.864 135 V HA 0.745 4.860 4.120 -0.008 0.000 0.314 135 V C 0.198 175.895 176.094 -0.662 0.000 1.073 135 V CA -1.222 60.978 62.300 -0.167 0.000 0.956 135 V CB 1.214 32.985 31.823 -0.087 0.000 1.023 135 V HN 0.533 nan 8.190 nan 0.000 0.435 136 S N 2.438 117.553 115.700 -0.975 0.000 2.593 136 S HA 0.258 4.723 4.470 -0.008 0.000 0.269 136 S C 0.041 174.427 174.600 -0.358 0.000 1.334 136 S CA -0.262 57.281 58.200 -1.094 0.000 1.015 136 S CB 0.459 63.177 63.200 -0.804 0.000 0.912 136 S HN 1.277 nan 8.310 nan 0.000 0.541 137 N N 2.438 121.024 118.700 -0.189 0.000 2.476 137 N HA 0.376 5.111 4.740 -0.008 0.000 0.257 137 N C -2.951 172.630 175.510 0.118 0.000 0.970 137 N CA -1.731 51.314 53.050 -0.009 0.000 0.938 137 N CB 1.669 40.162 38.487 0.009 0.000 1.144 137 N HN 0.417 nan 8.380 nan 0.000 0.500 138 P HA 0.346 nan 4.420 nan 0.000 0.297 138 P C -0.877 176.507 177.300 0.141 0.000 1.307 138 P CA -0.454 62.723 63.100 0.129 0.000 0.773 138 P CB 1.464 33.272 31.700 0.180 0.000 1.265 139 S N -2.087 113.694 115.700 0.135 0.000 2.565 139 S HA 0.351 4.816 4.470 -0.008 0.000 0.269 139 S C -1.887 172.853 174.600 0.234 0.000 1.153 139 S CA -0.643 57.671 58.200 0.190 0.000 0.835 139 S CB 0.149 63.505 63.200 0.260 0.000 1.122 139 S HN 0.414 nan 8.310 nan 0.000 0.462 140 W N 5.023 126.347 121.300 0.041 0.000 2.549 140 W HA 0.196 4.857 4.660 0.002 0.000 0.343 140 W C -2.098 174.360 176.519 -0.102 0.000 1.278 140 W CA -0.929 56.339 57.345 -0.128 0.000 1.277 140 W CB 0.204 29.457 29.460 -0.344 0.000 1.249 140 W HN 0.575 nan 8.180 nan 0.000 0.572 141 P HA -0.263 nan 4.420 nan 0.000 0.218 141 P C 1.318 178.341 177.300 -0.461 0.000 1.146 141 P CA 1.880 64.807 63.100 -0.289 0.000 0.813 141 P CB 0.218 31.767 31.700 -0.252 0.000 0.778 142 N N -1.366 116.725 118.700 -1.015 0.000 2.520 142 N HA -0.131 4.604 4.740 -0.008 0.000 0.185 142 N C 1.514 176.689 175.510 -0.558 0.000 1.068 142 N CA 0.756 53.204 53.050 -1.003 0.000 0.911 142 N CB -0.656 36.868 38.487 -1.604 0.000 0.961 142 N HN 0.312 nan 8.380 nan 0.000 0.446 143 H N -0.771 118.145 119.070 -0.257 0.000 2.353 143 H HA -0.091 4.460 4.556 -0.008 0.000 0.300 143 H C 1.923 177.340 175.328 0.148 0.000 1.090 143 H CA 1.373 57.489 56.048 0.114 0.000 1.327 143 H CB 0.238 30.205 29.762 0.342 0.000 1.383 143 H HN 0.091 nan 8.280 nan 0.000 0.508 144 K N 0.462 120.962 120.400 0.168 0.000 2.009 144 K HA -0.141 4.174 4.320 -0.008 0.000 0.210 144 K C 2.383 179.012 176.600 0.049 0.000 1.049 144 K CA 1.757 58.110 56.287 0.111 0.000 0.929 144 K CB 0.020 32.531 32.500 0.018 0.000 0.714 144 K HN 0.111 nan 8.250 nan 0.000 0.440 145 S N 0.032 115.700 115.700 -0.053 0.000 2.359 145 S HA -0.164 4.301 4.470 -0.008 0.000 0.224 145 S C 2.036 176.586 174.600 -0.083 0.000 1.035 145 S CA 1.525 59.677 58.200 -0.080 0.000 1.018 145 S CB -0.523 62.596 63.200 -0.134 0.000 0.876 145 S HN 0.100 nan 8.310 nan 0.000 0.448 146 V N 1.344 121.168 119.914 -0.150 0.000 2.233 146 V HA -0.186 3.929 4.120 -0.008 0.000 0.247 146 V C 2.085 178.047 176.094 -0.220 0.000 1.050 146 V CA 1.904 64.060 62.300 -0.240 0.000 1.010 146 V CB -0.971 30.606 31.823 -0.410 0.000 0.637 146 V HN 0.382 nan 8.190 nan 0.000 0.444 147 F N 0.689 120.659 119.950 0.033 0.000 2.134 147 F HA -0.113 4.408 4.527 -0.009 0.000 0.299 147 F C 2.258 178.056 175.800 -0.003 0.000 1.097 147 F CA 1.712 59.724 58.000 0.019 0.000 1.264 147 F CB -1.078 37.926 39.000 0.007 0.000 1.001 147 F HN 0.189 nan 8.300 nan 0.000 0.479 148 N N -0.264 118.521 118.700 0.142 0.000 2.120 148 N HA -0.198 4.537 4.740 -0.008 0.000 0.188 148 N C 2.064 177.596 175.510 0.037 0.000 1.024 148 N CA 1.282 54.370 53.050 0.064 0.000 0.852 148 N CB -0.230 38.273 38.487 0.026 0.000 1.003 148 N HN 0.264 nan 8.380 nan 0.000 0.424 149 S N 0.723 116.433 115.700 0.016 0.000 2.419 149 S HA -0.100 4.365 4.470 -0.008 0.000 0.235 149 S C 1.808 176.418 174.600 0.017 0.000 1.019 149 S CA 1.094 59.295 58.200 0.001 0.000 0.982 149 S CB -0.184 63.003 63.200 -0.022 0.000 0.789 149 S HN 0.326 nan 8.310 nan 0.000 0.490 150 A N 0.224 123.069 122.820 0.041 0.000 2.251 150 A HA 0.568 4.883 4.320 -0.008 0.000 0.209 150 A C 1.636 179.251 177.584 0.053 0.000 1.187 150 A CA 0.537 52.607 52.037 0.055 0.000 0.823 150 A CB -1.023 18.031 19.000 0.091 0.000 0.846 150 A HN 1.646 nan 8.150 nan 0.000 0.486 151 G N -1.519 107.309 108.800 0.046 0.000 2.142 151 G HA2 -0.144 3.811 3.960 -0.008 0.000 0.225 151 G HA3 -0.144 3.811 3.960 -0.008 0.000 0.225 151 G C -0.156 174.764 174.900 0.034 0.000 1.015 151 G CA 0.299 45.417 45.100 0.031 0.000 0.716 151 G HN 0.306 nan 8.290 nan 0.000 0.508 155 V N 4.483 124.279 119.914 -0.196 0.000 2.448 155 V HA 0.589 4.704 4.120 -0.008 0.000 0.295 155 V C -0.074 175.802 176.094 -0.363 0.000 1.025 155 V CA -0.672 61.471 62.300 -0.262 0.000 0.859 155 V CB 1.513 33.265 31.823 -0.118 0.000 0.988 155 V HN 0.478 nan 8.190 nan 0.000 0.431 156 R N 3.208 123.352 120.500 -0.593 0.000 2.873 156 R HA 0.725 5.060 4.340 -0.008 0.000 0.264 156 R C -0.925 175.139 176.300 -0.392 0.000 1.026 156 R CA -0.863 54.801 56.100 -0.726 0.000 1.002 156 R CB 2.227 31.516 30.300 -1.685 0.000 1.174 156 R HN 0.641 nan 8.270 nan 0.000 0.488 157 E N 0.956 121.059 120.200 -0.162 0.000 2.199 157 E HA 0.292 4.637 4.350 -0.008 0.000 0.269 157 E C -1.267 175.509 176.600 0.293 0.000 0.899 157 E CA -0.678 55.737 56.400 0.027 0.000 0.772 157 E CB 1.711 31.394 29.700 -0.028 0.000 1.155 157 E HN 0.445 nan 8.360 nan 0.000 0.408 158 Y N 0.376 120.819 120.300 0.239 0.000 2.457 158 Y HA 0.752 5.298 4.550 -0.007 0.000 0.333 158 Y C -0.187 175.794 175.900 0.135 0.000 1.119 158 Y CA -1.497 56.712 58.100 0.182 0.000 1.143 158 Y CB 0.745 39.245 38.460 0.066 0.000 1.230 158 Y HN 0.431 nan 8.280 nan 0.000 0.469 159 A N 2.316 125.301 122.820 0.275 0.000 2.407 159 A HA 0.364 4.679 4.320 -0.008 0.000 0.248 159 A C -0.739 177.028 177.584 0.306 0.000 1.082 159 A CA 0.222 52.375 52.037 0.193 0.000 0.785 159 A CB -0.148 18.919 19.000 0.112 0.000 1.020 159 A HN 1.067 nan 8.150 nan 0.000 0.489 160 Y N 0.983 121.332 120.300 0.082 0.000 3.299 160 Y HA 0.210 4.755 4.550 -0.008 0.000 0.195 160 Y C -0.113 175.843 175.900 0.093 0.000 0.972 160 Y CA 0.059 58.213 58.100 0.091 0.000 1.633 160 Y CB 0.061 38.526 38.460 0.009 0.000 1.465 160 Y HN 0.679 nan 8.280 nan 0.000 0.367 161 Y N 2.876 123.253 120.300 0.129 0.000 2.301 161 Y HA 0.397 4.942 4.550 -0.009 0.000 0.325 161 Y C -0.649 175.227 175.900 -0.039 0.000 1.203 161 Y CA -0.792 57.332 58.100 0.040 0.000 1.255 161 Y CB 0.854 39.396 38.460 0.137 0.000 1.232 161 Y HN 0.191 nan 8.280 nan 0.000 0.501 162 D N 4.569 124.507 120.400 -0.770 0.000 2.458 162 D HA 0.306 4.941 4.640 -0.008 0.000 0.258 162 D C 0.570 176.155 176.300 -1.192 0.000 1.134 162 D CA 0.102 53.666 54.000 -0.726 0.000 0.915 162 D CB 0.737 41.296 40.800 -0.403 0.000 1.028 162 D HN 0.767 nan 8.370 nan 0.000 0.508 163 A N 3.326 125.444 122.820 -1.170 0.000 2.139 163 A HA -0.194 4.121 4.320 -0.008 0.000 0.221 163 A C 1.866 178.980 177.584 -0.784 0.000 1.159 163 A CA 1.315 52.816 52.037 -0.894 0.000 0.662 163 A CB -0.162 18.613 19.000 -0.376 0.000 0.796 163 A HN 0.621 nan 8.150 nan 0.000 0.463 164 E N -0.490 119.340 120.200 -0.616 0.000 2.030 164 E HA -0.054 4.291 4.350 -0.008 0.000 0.189 164 E C 1.129 177.415 176.600 -0.524 0.000 0.974 164 E CA 0.835 56.952 56.400 -0.472 0.000 0.807 164 E CB -0.087 29.439 29.700 -0.290 0.000 0.771 164 E HN 0.645 nan 8.360 nan 0.000 0.451 165 N N 0.212 118.647 118.700 -0.441 0.000 2.336 165 N HA -0.029 4.706 4.740 -0.008 0.000 0.189 165 N C -0.679 174.690 175.510 -0.235 0.000 1.113 165 N CA 0.204 53.090 53.050 -0.273 0.000 0.858 165 N CB 0.440 38.829 38.487 -0.162 0.000 0.970 165 N HN 0.222 nan 8.380 nan 0.000 0.471 166 H N 0.167 119.031 119.070 -0.342 0.000 2.672 166 H HA -0.140 4.411 4.556 -0.009 0.000 0.325 166 H C 0.006 175.315 175.328 -0.031 0.000 1.158 166 H CA 0.995 56.900 56.048 -0.239 0.000 1.134 166 H CB -1.604 27.798 29.762 -0.600 0.000 1.553 166 H HN 0.210 nan 8.280 nan 0.000 0.419 167 T N -0.595 113.943 114.554 -0.028 0.000 2.731 167 T HA 0.444 4.789 4.350 -0.008 0.000 0.300 167 T C -0.723 173.955 174.700 -0.037 0.000 1.283 167 T CA -0.835 61.283 62.100 0.030 0.000 1.005 167 T CB 1.807 70.669 68.868 -0.010 0.000 1.420 167 T HN 0.234 nan 8.240 nan 0.000 0.503 168 L N 3.008 124.184 121.223 -0.078 0.000 2.283 168 L HA 0.359 4.694 4.340 -0.008 0.000 0.287 168 L C -0.438 176.354 176.870 -0.129 0.000 1.073 168 L CA -0.114 54.599 54.840 -0.212 0.000 0.822 168 L CB 0.638 42.535 42.059 -0.269 0.000 1.186 168 L HN 0.708 nan 8.230 nan 0.000 0.436 169 D N 4.381 124.701 120.400 -0.134 0.000 2.551 169 D HA -0.055 4.580 4.640 -0.008 0.000 0.223 169 D C 1.012 177.317 176.300 0.007 0.000 1.144 169 D CA -0.169 53.795 54.000 -0.060 0.000 1.025 169 D CB 0.135 40.887 40.800 -0.081 0.000 1.085 169 D HN 0.441 nan 8.370 nan 0.000 0.506 170 F N 2.036 121.911 119.950 -0.126 0.000 2.115 170 F HA -0.250 4.272 4.527 -0.009 0.000 0.300 170 F C 1.744 177.519 175.800 -0.042 0.000 1.092 170 F CA 1.532 59.478 58.000 -0.090 0.000 1.245 170 F CB 0.142 39.094 39.000 -0.079 0.000 0.995 170 F HN 0.321 nan 8.300 nan 0.000 0.481 171 D N -0.009 120.407 120.400 0.026 0.000 2.087 171 D HA -0.201 4.434 4.640 -0.008 0.000 0.192 171 D C 2.385 178.640 176.300 -0.074 0.000 0.993 171 D CA 1.681 55.656 54.000 -0.041 0.000 0.828 171 D CB -0.790 40.010 40.800 -0.001 0.000 0.968 171 D HN 0.343 nan 8.370 nan 0.000 0.448 172 A N 1.071 123.864 122.820 -0.045 0.000 1.940 172 A HA -0.176 4.139 4.320 -0.008 0.000 0.219 172 A C 2.139 179.707 177.584 -0.027 0.000 1.176 172 A CA 1.138 53.157 52.037 -0.029 0.000 0.631 172 A CB -0.649 18.340 19.000 -0.017 0.000 0.814 172 A HN 0.234 nan 8.150 nan 0.000 0.446 173 L N -0.158 121.033 121.223 -0.054 0.000 1.961 173 L HA -0.123 4.212 4.340 -0.008 0.000 0.210 173 L C 2.079 178.864 176.870 -0.143 0.000 1.072 173 L CA 1.833 56.650 54.840 -0.039 0.000 0.749 173 L CB -0.775 41.246 42.059 -0.063 0.000 0.889 173 L HN 0.282 nan 8.230 nan 0.000 0.432 174 I N 0.645 121.045 120.570 -0.284 0.000 2.248 174 I HA -0.294 3.871 4.170 -0.008 0.000 0.248 174 I C 2.317 178.364 176.117 -0.116 0.000 1.107 174 I CA 1.213 62.370 61.300 -0.239 0.000 1.373 174 I CB -1.755 36.057 38.000 -0.312 0.000 1.055 174 I HN 0.418 nan 8.210 nan 0.000 0.418 175 N N 0.534 119.177 118.700 -0.095 0.000 2.106 175 N HA -0.134 4.601 4.740 -0.008 0.000 0.188 175 N C 2.105 177.587 175.510 -0.047 0.000 1.029 175 N CA 1.764 54.782 53.050 -0.054 0.000 0.848 175 N CB -0.386 38.079 38.487 -0.036 0.000 1.007 175 N HN 0.456 nan 8.380 nan 0.000 0.423 176 S N 0.476 116.153 115.700 -0.039 0.000 2.368 176 S HA -0.026 4.439 4.470 -0.008 0.000 0.224 176 S C 1.943 176.435 174.600 -0.180 0.000 1.029 176 S CA 0.644 58.828 58.200 -0.025 0.000 0.988 176 S CB -0.693 62.553 63.200 0.077 0.000 0.838 176 S HN 0.243 nan 8.310 nan 0.000 0.462 177 L N 1.759 122.829 121.223 -0.255 0.000 2.549 177 L HA 0.051 4.386 4.340 -0.008 0.000 0.229 177 L C 2.282 179.000 176.870 -0.254 0.000 1.158 177 L CA 0.556 55.096 54.840 -0.501 0.000 0.842 177 L CB -0.676 41.070 42.059 -0.523 0.000 0.952 177 L HN 0.498 nan 8.230 nan 0.000 0.452 178 N N -0.186 118.449 118.700 -0.107 0.000 2.457 178 N HA -0.157 4.578 4.740 -0.008 0.000 0.180 178 N C 1.496 176.982 175.510 -0.040 0.000 1.050 178 N CA 0.305 53.350 53.050 -0.008 0.000 0.906 178 N CB 0.311 38.794 38.487 -0.007 0.000 0.968 178 N HN 0.203 nan 8.380 nan 0.000 0.445 179 E N 1.241 121.361 120.200 -0.134 0.000 2.435 179 E HA 0.099 4.444 4.350 -0.008 0.000 0.195 179 E C -0.219 176.339 176.600 -0.070 0.000 1.029 179 E CA -0.029 56.342 56.400 -0.049 0.000 0.865 179 E CB -0.058 29.673 29.700 0.053 0.000 0.833 179 E HN 0.203 nan 8.360 nan 0.000 0.510 180 A N 1.554 124.151 122.820 -0.372 0.000 2.366 180 A HA 0.300 4.615 4.320 -0.008 0.000 0.272 180 A C 0.075 177.724 177.584 0.108 0.000 1.135 180 A CA -0.499 51.325 52.037 -0.355 0.000 0.804 180 A CB 0.140 18.403 19.000 -1.229 0.000 1.064 180 A HN 0.222 nan 8.150 nan 0.000 0.499 181 Q N 1.698 121.617 119.800 0.200 0.000 2.212 181 Q HA 0.629 4.964 4.340 -0.008 0.000 0.238 181 Q C 0.125 176.292 176.000 0.278 0.000 0.955 181 Q CA -0.635 55.298 55.803 0.216 0.000 0.906 181 Q CB 0.934 29.771 28.738 0.164 0.000 1.215 181 Q HN 0.793 nan 8.270 nan 0.000 0.478 182 A N 0.255 123.200 122.820 0.208 0.000 2.511 182 A HA 0.425 4.740 4.320 -0.008 0.000 0.242 182 A C 1.157 178.855 177.584 0.189 0.000 1.069 182 A CA 0.724 52.879 52.037 0.198 0.000 0.763 182 A CB -0.745 18.314 19.000 0.098 0.000 1.001 182 A HN 1.135 nan 8.150 nan 0.000 0.498 183 G N 1.753 110.680 108.800 0.211 0.000 2.194 183 G HA2 -0.173 3.781 3.960 -0.008 0.000 0.236 183 G HA3 -0.173 3.781 3.960 -0.008 0.000 0.236 183 G C -0.067 174.937 174.900 0.174 0.000 0.987 183 G CA 0.312 45.512 45.100 0.167 0.000 0.635 183 G HN 0.810 nan 8.290 nan 0.000 0.520 184 D N 0.061 120.593 120.400 0.219 0.000 2.283 184 D HA 0.518 5.153 4.640 -0.008 0.000 0.248 184 D C 0.669 177.066 176.300 0.161 0.000 1.072 184 D CA 0.363 54.481 54.000 0.197 0.000 0.929 184 D CB 2.013 42.972 40.800 0.265 0.000 1.182 184 D HN 0.775 nan 8.370 nan 0.000 0.433 185 V N 0.470 120.446 119.914 0.104 0.000 2.472 185 V HA 0.611 4.726 4.120 -0.008 0.000 0.290 185 V C -0.769 175.300 176.094 -0.041 0.000 1.037 185 V CA -0.432 61.896 62.300 0.047 0.000 0.908 185 V CB 1.629 33.460 31.823 0.013 0.000 0.985 185 V HN 0.203 nan 8.190 nan 0.000 0.454 186 V N 7.087 126.922 119.914 -0.132 0.000 2.448 186 V HA 0.463 4.578 4.120 -0.008 0.000 0.295 186 V C -0.095 175.717 176.094 -0.470 0.000 1.025 186 V CA -0.512 61.561 62.300 -0.379 0.000 0.859 186 V CB 1.426 32.837 31.823 -0.686 0.000 0.988 186 V HN 0.961 nan 8.190 nan 0.000 0.431 187 L N 5.397 126.346 121.223 -0.457 0.000 2.289 187 L HA 0.679 5.014 4.340 -0.008 0.000 0.285 187 L C -1.352 175.201 176.870 -0.528 0.000 1.049 187 L CA -0.056 54.545 54.840 -0.399 0.000 0.804 187 L CB 0.846 42.731 42.059 -0.291 0.000 1.195 187 L HN 0.504 nan 8.230 nan 0.000 0.428 188 F N 2.443 122.248 119.950 -0.242 0.000 2.546 188 F HA 0.431 4.954 4.527 -0.007 0.000 0.320 188 F C 0.101 175.893 175.800 -0.015 0.000 1.076 188 F CA -0.638 57.249 58.000 -0.188 0.000 0.928 188 F CB 1.395 39.943 39.000 -0.754 0.000 1.189 188 F HN 0.376 nan 8.300 nan 0.000 0.465 189 H N 1.390 120.657 119.070 0.328 0.000 2.668 189 H HA 0.152 4.702 4.556 -0.009 0.000 0.303 189 H C 1.001 176.636 175.328 0.512 0.000 1.074 189 H CA 0.108 56.376 56.048 0.366 0.000 1.406 189 H CB 1.611 31.576 29.762 0.338 0.000 1.442 189 H HN 0.973 nan 8.280 nan 0.000 0.482 190 G N 3.064 112.185 108.800 0.535 0.000 2.442 190 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.219 190 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.219 190 G C 0.557 175.715 174.900 0.431 0.000 1.141 190 G CA 1.156 46.403 45.100 0.245 0.000 0.763 190 G HN 0.770 nan 8.290 nan 0.000 0.554 191 C N -5.279 114.389 119.300 0.614 0.000 3.292 191 C HA 0.501 4.956 4.460 -0.008 0.000 0.338 191 C C 0.340 175.631 174.990 0.501 0.000 1.323 191 C CA -0.932 58.430 59.018 0.573 0.000 1.232 191 C CB 0.615 28.678 27.740 0.539 0.000 1.517 191 C HN 0.917 nan 8.230 nan 0.000 0.470 192 C N 2.530 122.055 119.300 0.375 0.000 4.209 192 C HA -0.127 4.328 4.460 -0.008 0.000 0.305 192 C C 0.600 175.722 174.990 0.220 0.000 1.339 192 C CA 1.160 60.298 59.018 0.200 0.000 2.062 192 C CB -3.315 24.421 27.740 -0.007 0.000 1.307 192 C HN 1.303 nan 8.230 nan 0.000 0.706 193 H N 1.756 120.965 119.070 0.231 0.000 3.195 193 H HA -0.025 4.526 4.556 -0.008 0.000 0.302 193 H C 0.557 175.942 175.328 0.095 0.000 0.950 193 H CA 1.304 57.433 56.048 0.135 0.000 1.398 193 H CB 0.499 30.263 29.762 0.003 0.000 1.377 193 H HN 0.675 nan 8.280 nan 0.000 0.572 194 N N 3.421 121.946 118.700 -0.290 0.000 2.426 194 N HA 0.227 4.962 4.740 -0.008 0.000 0.257 194 N C -0.721 174.585 175.510 -0.340 0.000 1.002 194 N CA -0.012 52.948 53.050 -0.151 0.000 0.942 194 N CB 0.940 39.453 38.487 0.043 0.000 1.112 194 N HN 0.687 nan 8.380 nan 0.000 0.499 195 A N 2.530 125.237 122.820 -0.189 0.000 2.676 195 A HA 0.136 4.451 4.320 -0.008 0.000 0.297 195 A C 1.288 178.741 177.584 -0.218 0.000 1.132 195 A CA -0.172 51.719 52.037 -0.243 0.000 0.972 195 A CB -0.526 18.134 19.000 -0.566 0.000 1.197 195 A HN 0.681 nan 8.150 nan 0.000 0.524 196 T N -4.418 110.229 114.554 0.154 0.000 3.014 196 T HA 0.309 4.654 4.350 -0.008 0.000 0.263 196 T C 1.686 176.496 174.700 0.182 0.000 1.078 196 T CA 1.297 63.478 62.100 0.135 0.000 1.135 196 T CB -0.172 68.796 68.868 0.167 0.000 0.895 196 T HN 1.659 nan 8.240 nan 0.000 0.480 197 G N 1.456 110.396 108.800 0.233 0.000 2.184 197 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.264 197 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.264 197 G C 0.044 175.093 174.900 0.249 0.000 0.975 197 G CA 0.228 45.447 45.100 0.198 0.000 0.642 197 G HN 0.672 nan 8.290 nan 0.000 0.536 198 I N 2.044 122.792 120.570 0.296 0.000 2.312 198 I HA 0.371 4.536 4.170 -0.008 0.000 0.291 198 I C -0.518 175.790 176.117 0.317 0.000 1.031 198 I CA -0.605 60.856 61.300 0.269 0.000 1.293 198 I CB 0.950 39.096 38.000 0.245 0.000 1.403 198 I HN -0.044 nan 8.210 nan 0.000 0.484 199 D N 7.806 128.358 120.400 0.253 0.000 2.299 199 D HA 0.485 5.120 4.640 -0.008 0.000 0.243 199 D C -2.397 173.938 176.300 0.058 0.000 0.982 199 D CA -1.407 52.753 54.000 0.267 0.000 0.924 199 D CB 1.485 42.499 40.800 0.357 0.000 1.238 199 D HN 0.156 nan 8.370 nan 0.000 0.484 200 P HA 0.180 nan 4.420 nan 0.000 0.276 200 P C -0.001 177.138 177.300 -0.269 0.000 1.244 200 P CA -0.397 62.444 63.100 -0.431 0.000 0.801 200 P CB 0.392 31.475 31.700 -1.029 0.000 1.006 201 T N -1.074 113.356 114.554 -0.207 0.000 2.788 201 T HA 0.116 4.461 4.350 -0.008 0.000 0.287 201 T C 1.298 176.057 174.700 0.099 0.000 1.007 201 T CA -0.721 61.364 62.100 -0.026 0.000 1.005 201 T CB 0.262 69.087 68.868 -0.071 0.000 1.012 201 T HN 0.258 nan 8.240 nan 0.000 0.530 202 L N 0.325 121.670 121.223 0.203 0.000 2.043 202 L HA -0.148 4.187 4.340 -0.008 0.000 0.212 202 L C 2.644 179.634 176.870 0.201 0.000 1.075 202 L CA 2.063 57.071 54.840 0.279 0.000 0.752 202 L CB -0.692 41.471 42.059 0.174 0.000 0.891 202 L HN 0.863 nan 8.230 nan 0.000 0.432 203 E N -0.745 119.501 120.200 0.076 0.000 2.153 203 E HA -0.263 4.082 4.350 -0.008 0.000 0.194 203 E C 2.143 178.736 176.600 -0.012 0.000 0.988 203 E CA 1.127 57.544 56.400 0.028 0.000 0.811 203 E CB -0.001 29.688 29.700 -0.019 0.000 0.746 203 E HN 0.635 nan 8.360 nan 0.000 0.466 204 Q N -0.449 119.266 119.800 -0.141 0.000 2.079 204 Q HA -0.151 4.184 4.340 -0.008 0.000 0.200 204 Q C 1.803 177.843 176.000 0.066 0.000 0.974 204 Q CA 1.190 56.792 55.803 -0.335 0.000 0.840 204 Q CB -0.137 28.147 28.738 -0.757 0.000 0.898 204 Q HN 0.397 nan 8.270 nan 0.000 0.430 205 W N 1.280 122.653 121.300 0.121 0.000 2.335 205 W HA -0.249 4.406 4.660 -0.009 0.000 0.311 205 W C 2.389 179.028 176.519 0.201 0.000 1.213 205 W CA 0.992 58.480 57.345 0.237 0.000 1.274 205 W CB -0.024 29.567 29.460 0.218 0.000 1.148 205 W HN 0.244 nan 8.180 nan 0.000 0.498 206 Q N -0.797 119.213 119.800 0.349 0.000 2.135 206 Q HA -0.186 4.149 4.340 -0.008 0.000 0.204 206 Q C 2.025 178.091 176.000 0.109 0.000 0.981 206 Q CA 2.232 58.135 55.803 0.165 0.000 0.856 206 Q CB -0.477 28.327 28.738 0.110 0.000 0.902 206 Q HN 0.210 nan 8.270 nan 0.000 0.425 207 T N 0.946 115.600 114.554 0.167 0.000 2.777 207 T HA -0.096 4.249 4.350 -0.008 0.000 0.266 207 T C 1.772 176.577 174.700 0.176 0.000 1.040 207 T CA 0.832 63.038 62.100 0.177 0.000 1.141 207 T CB -0.155 68.893 68.868 0.299 0.000 0.868 207 T HN 0.188 nan 8.240 nan 0.000 0.444 208 L N 0.709 122.106 121.223 0.290 0.000 2.083 208 L HA -0.088 4.247 4.340 -0.008 0.000 0.209 208 L C 3.022 179.922 176.870 0.050 0.000 1.083 208 L CA 1.126 56.149 54.840 0.305 0.000 0.752 208 L CB -0.648 41.712 42.059 0.502 0.000 0.899 208 L HN 0.247 nan 8.230 nan 0.000 0.433 209 A N -0.541 122.096 122.820 -0.304 0.000 1.877 209 A HA -0.277 4.038 4.320 -0.008 0.000 0.216 209 A C 2.217 179.607 177.584 -0.324 0.000 1.186 209 A CA 1.739 53.294 52.037 -0.804 0.000 0.620 209 A CB -0.488 18.088 19.000 -0.706 0.000 0.822 209 A HN 0.416 nan 8.150 nan 0.000 0.443 210 Q N -1.222 118.465 119.800 -0.188 0.000 2.050 210 Q HA -0.137 4.198 4.340 -0.008 0.000 0.202 210 Q C 2.088 177.974 176.000 -0.190 0.000 0.980 210 Q CA 1.579 57.284 55.803 -0.163 0.000 0.840 210 Q CB -0.282 28.399 28.738 -0.094 0.000 0.898 210 Q HN 0.595 nan 8.270 nan 0.000 0.424 211 L N -0.060 121.068 121.223 -0.159 0.000 2.012 211 L HA -0.210 4.125 4.340 -0.008 0.000 0.210 211 L C 2.313 178.885 176.870 -0.497 0.000 1.073 211 L CA 2.092 56.778 54.840 -0.258 0.000 0.748 211 L CB -0.912 41.056 42.059 -0.151 0.000 0.891 211 L HN 0.145 nan 8.230 nan 0.000 0.431 212 S N -1.322 114.186 115.700 -0.319 0.000 2.365 212 S HA -0.209 4.256 4.470 -0.008 0.000 0.225 212 S C 1.992 176.438 174.600 -0.256 0.000 1.039 212 S CA 1.834 59.900 58.200 -0.223 0.000 1.033 212 S CB -0.520 62.989 63.200 0.514 0.000 0.887 212 S HN 0.323 nan 8.310 nan 0.000 0.447 213 V N 1.976 121.733 119.914 -0.262 0.000 2.343 213 V HA -0.126 3.989 4.120 -0.008 0.000 0.247 213 V C 2.659 178.583 176.094 -0.284 0.000 1.051 213 V CA 2.192 64.286 62.300 -0.343 0.000 1.036 213 V CB -0.722 30.839 31.823 -0.436 0.000 0.654 213 V HN 0.587 nan 8.190 nan 0.000 0.451 214 E N 0.128 120.143 120.200 -0.309 0.000 2.110 214 E HA -0.258 4.087 4.350 -0.008 0.000 0.193 214 E C 2.018 178.429 176.600 -0.314 0.000 0.988 214 E CA 1.314 57.551 56.400 -0.271 0.000 0.804 214 E CB 0.089 29.641 29.700 -0.247 0.000 0.745 214 E HN 0.458 nan 8.360 nan 0.000 0.458 215 K N -1.072 119.009 120.400 -0.533 0.000 2.400 215 K HA 0.093 4.408 4.320 -0.008 0.000 0.194 215 K C 0.658 177.028 176.600 -0.385 0.000 1.033 215 K CA 0.650 56.584 56.287 -0.588 0.000 1.021 215 K CB 0.674 32.499 32.500 -1.125 0.000 0.808 215 K HN 0.254 nan 8.250 nan 0.000 0.505 216 G N 0.785 109.419 108.800 -0.277 0.000 2.248 216 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.263 216 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.263 216 G C -0.685 174.332 174.900 0.195 0.000 1.082 216 G CA -0.369 44.720 45.100 -0.020 0.000 0.863 216 G HN 0.042 nan 8.290 nan 0.000 0.495 217 W N -1.059 120.322 121.300 0.135 0.000 2.375 217 W HA 0.708 5.364 4.660 -0.006 0.000 0.336 217 W C 0.231 176.879 176.519 0.216 0.000 1.160 217 W CA -1.766 55.671 57.345 0.153 0.000 1.266 217 W CB 0.915 30.470 29.460 0.158 0.000 1.195 217 W HN 0.260 nan 8.180 nan 0.000 0.599 218 L N 5.836 127.310 121.223 0.418 0.000 2.277 218 L HA 0.485 4.820 4.340 -0.008 0.000 0.284 218 L C -2.332 174.713 176.870 0.291 0.000 1.028 218 L CA -2.118 52.917 54.840 0.325 0.000 0.835 218 L CB 0.703 42.910 42.059 0.245 0.000 1.215 218 L HN -0.020 nan 8.230 nan 0.000 0.425 219 P HA 0.212 nan 4.420 nan 0.000 0.276 219 P C -1.199 176.248 177.300 0.244 0.000 1.230 219 P CA -0.085 63.202 63.100 0.312 0.000 0.776 219 P CB 1.104 33.036 31.700 0.387 0.000 0.888 220 L N 4.315 125.627 121.223 0.148 0.000 2.372 220 L HA 0.501 4.836 4.340 -0.008 0.000 0.273 220 L C -1.250 175.684 176.870 0.106 0.000 0.989 220 L CA -0.888 54.049 54.840 0.162 0.000 0.841 220 L CB 0.546 42.674 42.059 0.115 0.000 1.225 220 L HN 0.148 nan 8.230 nan 0.000 0.414 221 F N 3.050 123.053 119.950 0.087 0.000 2.408 221 F HA 0.291 4.813 4.527 -0.008 0.000 0.344 221 F C 0.375 176.222 175.800 0.078 0.000 1.112 221 F CA -0.180 57.852 58.000 0.054 0.000 1.096 221 F CB 1.241 40.183 39.000 -0.096 0.000 1.129 221 F HN 0.402 nan 8.300 nan 0.000 0.486 222 D N 4.279 124.810 120.400 0.218 0.000 2.427 222 D HA 0.135 4.770 4.640 -0.008 0.000 0.226 222 D C -1.425 175.026 176.300 0.251 0.000 1.076 222 D CA -0.202 53.898 54.000 0.167 0.000 0.849 222 D CB 0.283 41.126 40.800 0.071 0.000 1.052 222 D HN 0.158 nan 8.370 nan 0.000 0.515 223 F N 3.569 123.543 119.950 0.039 0.000 2.363 223 F HA 0.509 5.030 4.527 -0.009 0.000 0.366 223 F C 0.403 176.130 175.800 -0.121 0.000 1.083 223 F CA -1.378 56.631 58.000 0.015 0.000 1.176 223 F CB 0.807 39.794 39.000 -0.021 0.000 1.432 223 F HN 0.469 nan 8.300 nan 0.000 0.482 224 A N 3.605 126.392 122.820 -0.056 0.000 2.343 224 A HA 0.155 4.470 4.320 -0.008 0.000 0.223 224 A C -0.025 177.137 177.584 -0.703 0.000 1.214 224 A CA 0.300 52.052 52.037 -0.475 0.000 0.900 224 A CB -0.228 18.359 19.000 -0.689 0.000 0.942 224 A HN 0.540 nan 8.150 nan 0.000 0.507 225 Y N 0.090 120.350 120.300 -0.066 0.000 2.713 225 Y HA 0.304 4.848 4.550 -0.010 0.000 0.269 225 Y C 0.632 176.577 175.900 0.074 0.000 1.106 225 Y CA -0.722 57.391 58.100 0.022 0.000 1.174 225 Y CB -0.031 38.440 38.460 0.019 0.000 1.186 225 Y HN 0.352 nan 8.280 nan 0.000 0.555 226 Q N 1.008 120.672 119.800 -0.227 0.000 2.247 226 Q HA 0.273 4.608 4.340 -0.008 0.000 0.288 226 Q C 1.174 177.167 176.000 -0.012 0.000 1.079 226 Q CA 1.577 57.194 55.803 -0.311 0.000 0.932 226 Q CB 0.204 28.427 28.738 -0.858 0.000 1.133 226 Q HN 0.813 nan 8.270 nan 0.000 0.377 227 G N 3.303 112.121 108.800 0.030 0.000 2.195 227 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.224 227 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.224 227 G C 0.165 174.965 174.900 -0.166 0.000 0.990 227 G CA 0.094 45.133 45.100 -0.100 0.000 0.639 227 G HN 0.666 nan 8.290 nan 0.000 0.514 228 F N 1.094 121.056 119.950 0.020 0.000 2.698 228 F HA 0.542 5.065 4.527 -0.006 0.000 0.295 228 F C 2.518 178.339 175.800 0.035 0.000 1.124 228 F CA 1.444 59.460 58.000 0.027 0.000 1.426 228 F CB 0.244 39.300 39.000 0.093 0.000 1.120 228 F HN 0.342 nan 8.300 nan 0.000 0.583 229 A N 0.127 123.082 122.820 0.224 0.000 1.878 229 A HA 0.128 4.443 4.320 -0.008 0.000 0.215 229 A C 2.018 179.666 177.584 0.106 0.000 1.310 229 A CA 0.944 53.087 52.037 0.177 0.000 0.612 229 A CB -0.162 18.972 19.000 0.223 0.000 0.989 229 A HN 0.226 nan 8.150 nan 0.000 0.472 230 R N -2.484 118.071 120.500 0.090 0.000 2.320 230 R HA 0.412 4.747 4.340 -0.008 0.000 0.193 230 R C 0.595 176.896 176.300 0.001 0.000 0.885 230 R CA 0.717 56.847 56.100 0.049 0.000 1.085 230 R CB 1.185 31.528 30.300 0.072 0.000 1.253 230 R HN 0.672 nan 8.270 nan 0.000 0.636 234 E N 0.719 120.934 120.200 0.026 0.000 2.072 234 E HA -0.141 4.204 4.350 -0.008 0.000 0.190 234 E C 1.618 178.251 176.600 0.056 0.000 0.982 234 E CA 1.376 57.800 56.400 0.041 0.000 0.803 234 E CB 0.258 29.972 29.700 0.024 0.000 0.755 234 E HN 0.452 nan 8.360 nan 0.000 0.453 235 E N 1.305 121.537 120.200 0.053 0.000 2.058 235 E HA -0.178 4.167 4.350 -0.008 0.000 0.194 235 E C 1.659 178.324 176.600 0.108 0.000 0.997 235 E CA 1.432 57.874 56.400 0.071 0.000 0.801 235 E CB -0.203 29.536 29.700 0.066 0.000 0.746 235 E HN 0.162 nan 8.360 nan 0.000 0.450 236 D N -0.463 120.026 120.400 0.148 0.000 2.311 236 D HA -0.101 4.534 4.640 -0.008 0.000 0.212 236 D C 1.152 177.609 176.300 0.261 0.000 0.972 236 D CA 1.158 55.305 54.000 0.246 0.000 0.887 236 D CB -0.113 40.864 40.800 0.296 0.000 0.915 236 D HN 0.236 nan 8.370 nan 0.000 0.497 237 A N 0.071 122.994 122.820 0.170 0.000 2.308 237 A HA 0.048 4.363 4.320 -0.008 0.000 0.217 237 A C 1.791 179.280 177.584 -0.159 0.000 1.216 237 A CA -0.049 52.000 52.037 0.020 0.000 0.864 237 A CB -0.048 19.013 19.000 0.103 0.000 0.902 237 A HN 0.068 nan 8.150 nan 0.000 0.499 238 E N 0.180 120.323 120.200 -0.095 0.000 2.070 238 E HA -0.197 4.148 4.350 -0.008 0.000 0.197 238 E C 2.109 178.542 176.600 -0.278 0.000 1.004 238 E CA 1.199 57.536 56.400 -0.105 0.000 0.805 238 E CB -0.291 29.414 29.700 0.009 0.000 0.744 238 E HN 0.602 nan 8.360 nan 0.000 0.451 239 G N 1.573 109.991 108.800 -0.638 0.000 2.480 239 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.216 239 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.216 239 G C 1.560 175.919 174.900 -0.900 0.000 1.200 239 G CA 0.910 45.195 45.100 -1.359 0.000 0.782 239 G HN 0.192 nan 8.290 nan 0.000 0.554 240 L N 0.593 121.161 121.223 -1.092 0.000 2.013 240 L HA -0.009 4.326 4.340 -0.008 0.000 0.212 240 L C 2.787 179.370 176.870 -0.479 0.000 1.073 240 L CA 2.079 56.195 54.840 -1.207 0.000 0.753 240 L CB -0.659 40.667 42.059 -1.221 0.000 0.890 240 L HN 0.131 nan 8.230 nan 0.000 0.432 241 R N -0.406 119.924 120.500 -0.283 0.000 2.120 241 R HA -0.044 4.291 4.340 -0.008 0.000 0.234 241 R C 2.315 178.600 176.300 -0.025 0.000 1.123 241 R CA 1.321 57.378 56.100 -0.071 0.000 0.975 241 R CB -0.674 29.608 30.300 -0.030 0.000 0.866 241 R HN 0.599 nan 8.270 nan 0.000 0.446 242 A N -0.292 122.511 122.820 -0.028 0.000 1.933 242 A HA -0.145 4.170 4.320 -0.008 0.000 0.218 242 A C 1.808 179.461 177.584 0.115 0.000 1.175 242 A CA 1.178 53.251 52.037 0.060 0.000 0.628 242 A CB -0.531 18.541 19.000 0.120 0.000 0.814 242 A HN 0.239 nan 8.150 nan 0.000 0.444 243 F N 0.052 119.970 119.950 -0.054 0.000 2.163 243 F HA 0.009 4.532 4.527 -0.008 0.000 0.297 243 F C 2.790 178.652 175.800 0.103 0.000 1.094 243 F CA 0.807 58.849 58.000 0.071 0.000 1.290 243 F CB -0.634 38.368 39.000 0.003 0.000 1.017 243 F HN 0.244 nan 8.300 nan 0.000 0.483 244 A N -0.133 122.782 122.820 0.157 0.000 1.978 244 A HA -0.109 4.206 4.320 -0.008 0.000 0.220 244 A C 2.309 179.904 177.584 0.018 0.000 1.170 244 A CA 1.713 53.776 52.037 0.043 0.000 0.636 244 A CB -1.253 17.705 19.000 -0.070 0.000 0.810 244 A HN 0.296 nan 8.150 nan 0.000 0.448 245 A N -1.440 121.396 122.820 0.025 0.000 2.168 245 A HA 0.155 4.470 4.320 -0.008 0.000 0.215 245 A C 1.982 179.564 177.584 -0.003 0.000 1.152 245 A CA 1.360 53.395 52.037 -0.004 0.000 0.716 245 A CB -0.318 18.678 19.000 -0.006 0.000 0.794 245 A HN 0.517 nan 8.150 nan 0.000 0.465 246 M N -1.747 117.874 119.600 0.034 0.000 2.379 246 M HA 0.189 4.664 4.480 -0.008 0.000 0.265 246 M C -0.199 176.038 176.300 -0.105 0.000 1.095 246 M CA 0.189 55.459 55.300 -0.050 0.000 1.075 246 M CB 0.172 32.699 32.600 -0.121 0.000 1.443 246 M HN 0.354 nan 8.290 nan 0.000 0.519 247 H N 0.359 119.428 119.070 -0.001 0.000 2.525 247 H HA 0.313 4.865 4.556 -0.008 0.000 0.340 247 H C 0.731 176.073 175.328 0.022 0.000 1.168 247 H CA -0.184 55.887 56.048 0.038 0.000 1.247 247 H CB 1.445 31.284 29.762 0.128 0.000 1.568 247 H HN -0.127 nan 8.280 nan 0.000 0.536 248 K N 0.875 121.363 120.400 0.147 0.000 2.202 248 K HA 0.083 4.398 4.320 -0.008 0.000 0.201 248 K C -0.262 176.409 176.600 0.118 0.000 1.051 248 K CA 0.789 57.129 56.287 0.089 0.000 0.977 248 K CB 0.492 33.029 32.500 0.062 0.000 0.792 248 K HN 0.636 nan 8.250 nan 0.000 0.469 249 E N 0.602 120.915 120.200 0.187 0.000 2.238 249 E HA 0.565 4.910 4.350 -0.008 0.000 0.267 249 E C -1.181 175.549 176.600 0.217 0.000 0.887 249 E CA -0.493 56.019 56.400 0.187 0.000 0.769 249 E CB 2.513 32.328 29.700 0.192 0.000 1.187 249 E HN -0.058 nan 8.360 nan 0.000 0.416 250 L N 2.374 123.710 121.223 0.188 0.000 2.710 250 L HA 0.561 4.896 4.340 -0.008 0.000 0.260 250 L C -1.959 175.034 176.870 0.206 0.000 0.993 250 L CA -0.528 54.431 54.840 0.198 0.000 0.877 250 L CB 1.828 43.988 42.059 0.168 0.000 1.461 250 L HN 0.577 nan 8.230 nan 0.000 0.413 251 I N 2.735 123.445 120.570 0.234 0.000 2.569 251 I HA 0.551 4.716 4.170 -0.008 0.000 0.290 251 I C -1.231 175.030 176.117 0.241 0.000 1.088 251 I CA -0.814 60.620 61.300 0.222 0.000 1.047 251 I CB 2.211 40.349 38.000 0.230 0.000 1.237 251 I HN 0.144 nan 8.210 nan 0.000 0.421 252 V N 4.430 124.466 119.914 0.203 0.000 2.531 252 V HA 0.685 4.800 4.120 -0.008 0.000 0.301 252 V C -0.088 176.099 176.094 0.155 0.000 1.034 252 V CA -0.628 61.784 62.300 0.187 0.000 0.865 252 V CB 1.741 33.630 31.823 0.110 0.000 0.995 252 V HN 0.804 nan 8.190 nan 0.000 0.424 253 A N 3.543 126.464 122.820 0.168 0.000 2.316 253 A HA 0.784 5.099 4.320 -0.008 0.000 0.324 253 A C 0.220 177.854 177.584 0.084 0.000 1.375 253 A CA -0.368 51.745 52.037 0.126 0.000 0.882 253 A CB 0.573 19.661 19.000 0.146 0.000 1.152 253 A HN 0.983 nan 8.150 nan 0.000 0.512 254 S N 1.349 117.054 115.700 0.009 0.000 2.638 254 S HA 0.848 5.313 4.470 -0.008 0.000 0.298 254 S C -0.019 174.437 174.600 -0.240 0.000 1.111 254 S CA -0.501 57.625 58.200 -0.124 0.000 1.027 254 S CB 1.723 64.789 63.200 -0.222 0.000 1.064 254 S HN 1.144 nan 8.310 nan 0.000 0.525 255 S N -0.002 115.466 115.700 -0.387 0.000 2.549 255 S HA 0.614 5.079 4.470 -0.008 0.000 0.280 255 S C -1.425 172.888 174.600 -0.478 0.000 1.109 255 S CA -0.614 57.376 58.200 -0.350 0.000 0.905 255 S CB 0.858 63.892 63.200 -0.275 0.000 1.081 255 S HN 0.697 nan 8.310 nan 0.000 0.477 256 Y N 1.597 121.838 120.300 -0.097 0.000 2.557 256 Y HA 0.395 4.940 4.550 -0.008 0.000 0.247 256 Y C 1.396 177.251 175.900 -0.076 0.000 1.164 256 Y CA -0.363 57.707 58.100 -0.050 0.000 1.218 256 Y CB 0.228 38.590 38.460 -0.164 0.000 1.210 256 Y HN 0.494 nan 8.280 nan 0.000 0.529 260 F N 1.228 121.273 119.950 0.158 0.000 2.706 260 F HA 0.553 5.075 4.527 -0.009 0.000 0.313 260 F C 1.582 177.366 175.800 -0.026 0.000 1.096 260 F CA 0.370 58.420 58.000 0.084 0.000 1.219 260 F CB 0.979 39.921 39.000 -0.097 0.000 1.051 260 F HN 0.227 nan 8.300 nan 0.000 0.568 261 G N 1.492 110.280 108.800 -0.020 0.000 2.283 261 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.280 261 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.280 261 G C 0.535 175.345 174.900 -0.150 0.000 1.029 261 G CA 0.400 45.389 45.100 -0.184 0.000 0.840 261 G HN 0.410 nan 8.290 nan 0.000 0.505 262 L N -0.359 120.751 121.223 -0.188 0.000 2.848 262 L HA 0.286 4.621 4.340 -0.008 0.000 0.240 262 L C 2.158 179.014 176.870 -0.025 0.000 1.232 262 L CA -0.824 53.990 54.840 -0.044 0.000 1.031 262 L CB -0.365 41.680 42.059 -0.023 0.000 1.338 262 L HN 0.314 nan 8.230 nan 0.000 0.509 263 Y N 0.938 121.290 120.300 0.087 0.000 1.967 263 Y HA -0.431 4.115 4.550 -0.008 0.000 0.255 263 Y C 2.507 178.432 175.900 0.041 0.000 1.197 263 Y CA 2.181 60.317 58.100 0.060 0.000 1.088 263 Y CB -0.870 37.629 38.460 0.066 0.000 0.917 263 Y HN 0.561 nan 8.280 nan 0.000 0.497 264 N N -0.081 118.756 118.700 0.228 0.000 2.550 264 N HA -0.121 4.614 4.740 -0.008 0.000 0.186 264 N C 0.792 176.347 175.510 0.075 0.000 1.110 264 N CA 1.211 54.336 53.050 0.125 0.000 0.912 264 N CB -0.447 38.103 38.487 0.104 0.000 0.968 264 N HN 0.442 nan 8.380 nan 0.000 0.448 265 E N 0.437 120.679 120.200 0.069 0.000 2.478 265 E HA 0.042 4.387 4.350 -0.008 0.000 0.194 265 E C -0.241 176.353 176.600 -0.009 0.000 1.045 265 E CA -0.052 56.372 56.400 0.039 0.000 0.868 265 E CB 0.069 29.805 29.700 0.059 0.000 0.885 265 E HN 0.183 nan 8.360 nan 0.000 0.505 266 R N -0.163 120.334 120.500 -0.005 0.000 2.994 266 R HA -0.117 4.218 4.340 -0.008 0.000 0.267 266 R C -0.795 175.465 176.300 -0.067 0.000 0.914 266 R CA 0.218 56.297 56.100 -0.036 0.000 0.668 266 R CB -3.111 27.150 30.300 -0.066 0.000 1.524 266 R HN -0.072 nan 8.270 nan 0.000 0.478 267 V N 0.222 120.117 119.914 -0.031 0.000 2.350 267 V HA 0.902 5.017 4.120 -0.008 0.000 0.285 267 V C 1.102 177.282 176.094 0.143 0.000 1.014 267 V CA 0.013 62.311 62.300 -0.004 0.000 0.831 267 V CB 2.059 33.867 31.823 -0.025 0.000 1.000 267 V HN 0.718 nan 8.190 nan 0.000 0.433 268 G N 2.776 111.669 108.800 0.156 0.000 2.645 268 G HA2 0.908 4.863 3.960 -0.008 0.000 0.292 268 G HA3 0.908 4.863 3.960 -0.008 0.000 0.292 268 G C -1.461 173.597 174.900 0.263 0.000 1.415 268 G CA -0.136 45.064 45.100 0.166 0.000 0.785 268 G HN 1.138 nan 8.290 nan 0.000 0.483 269 A N -1.620 121.306 122.820 0.177 0.000 2.572 269 A HA 0.672 4.987 4.320 -0.008 0.000 0.295 269 A C -1.199 176.466 177.584 0.135 0.000 1.072 269 A CA -0.350 51.821 52.037 0.223 0.000 0.691 269 A CB 1.502 20.666 19.000 0.275 0.000 1.291 269 A HN 1.848 nan 8.150 nan 0.000 0.404 270 C N 1.784 121.182 119.300 0.163 0.000 2.316 270 C HA 0.781 5.236 4.460 -0.008 0.000 0.324 270 C C -0.060 175.020 174.990 0.149 0.000 1.226 270 C CA 0.015 59.121 59.018 0.147 0.000 1.450 270 C CB -0.415 27.415 27.740 0.150 0.000 2.123 270 C HN 0.801 nan 8.230 nan 0.000 0.454 271 T N 6.976 121.602 114.554 0.120 0.000 2.771 271 T HA 0.407 4.752 4.350 -0.008 0.000 0.281 271 T C -0.486 174.286 174.700 0.120 0.000 0.982 271 T CA -0.237 61.929 62.100 0.109 0.000 0.978 271 T CB 1.019 69.952 68.868 0.108 0.000 0.930 271 T HN 0.628 nan 8.240 nan 0.000 0.447 272 L N 4.273 125.537 121.223 0.068 0.000 2.282 272 L HA 0.641 4.976 4.340 -0.008 0.000 0.288 272 L C -0.930 175.970 176.870 0.050 0.000 1.033 272 L CA -0.743 54.131 54.840 0.056 0.000 0.807 272 L CB 1.314 43.385 42.059 0.020 0.000 1.209 272 L HN 0.394 nan 8.230 nan 0.000 0.423 273 V N 3.998 123.962 119.914 0.083 0.000 2.540 273 V HA 0.757 4.872 4.120 -0.008 0.000 0.302 273 V C 0.067 176.200 176.094 0.065 0.000 1.035 273 V CA -0.459 61.867 62.300 0.042 0.000 0.873 273 V CB 1.554 33.386 31.823 0.014 0.000 0.992 273 V HN 0.902 nan 8.190 nan 0.000 0.428 274 A N 3.253 126.096 122.820 0.039 0.000 2.437 274 A HA 0.917 5.232 4.320 -0.008 0.000 0.292 274 A C 1.079 178.684 177.584 0.035 0.000 1.173 274 A CA 0.069 52.144 52.037 0.062 0.000 0.785 274 A CB 1.379 20.424 19.000 0.074 0.000 1.351 274 A HN 1.145 nan 8.150 nan 0.000 0.431 275 A N -0.437 122.409 122.820 0.044 0.000 1.972 275 A HA 0.248 4.563 4.320 -0.008 0.000 0.219 275 A C 0.539 178.129 177.584 0.010 0.000 1.169 275 A CA 2.273 54.325 52.037 0.026 0.000 0.635 275 A CB -0.675 18.344 19.000 0.031 0.000 0.810 275 A HN 1.057 nan 8.150 nan 0.000 0.446 276 D N -4.557 115.852 120.400 0.016 0.000 2.615 276 D HA 0.363 4.998 4.640 -0.008 0.000 0.267 276 D C 0.507 176.813 176.300 0.011 0.000 1.236 276 D CA 0.097 54.102 54.000 0.008 0.000 0.839 276 D CB 0.552 41.359 40.800 0.011 0.000 1.380 276 D HN -0.158 nan 8.370 nan 0.000 0.433 277 S N -0.714 114.988 115.700 0.004 0.000 2.359 277 S HA -0.269 4.196 4.470 -0.008 0.000 0.223 277 S C 1.511 176.124 174.600 0.022 0.000 1.039 277 S CA 1.874 60.077 58.200 0.005 0.000 1.042 277 S CB -0.481 62.720 63.200 0.001 0.000 0.915 277 S HN 0.551 nan 8.310 nan 0.000 0.439 278 E N 0.031 120.248 120.200 0.027 0.000 2.070 278 E HA -0.151 4.194 4.350 -0.008 0.000 0.197 278 E C 2.011 178.642 176.600 0.053 0.000 1.004 278 E CA 1.930 58.352 56.400 0.038 0.000 0.805 278 E CB -0.656 29.064 29.700 0.033 0.000 0.744 278 E HN 0.625 nan 8.360 nan 0.000 0.451 279 T N 0.777 115.363 114.554 0.053 0.000 2.737 279 T HA -0.113 4.232 4.350 -0.008 0.000 0.265 279 T C 1.972 176.728 174.700 0.093 0.000 1.038 279 T CA 1.252 63.395 62.100 0.073 0.000 1.144 279 T CB -0.525 68.383 68.868 0.068 0.000 0.866 279 T HN 0.057 nan 8.240 nan 0.000 0.434 280 V N 1.965 121.922 119.914 0.073 0.000 2.407 280 V HA -0.194 3.921 4.120 -0.008 0.000 0.248 280 V C 2.082 178.243 176.094 0.111 0.000 1.055 280 V CA 2.003 64.348 62.300 0.076 0.000 1.049 280 V CB -0.568 31.263 31.823 0.013 0.000 0.662 280 V HN 0.383 nan 8.190 nan 0.000 0.455 281 D N -0.395 120.061 120.400 0.094 0.000 2.097 281 D HA -0.185 4.450 4.640 -0.008 0.000 0.195 281 D C 2.265 178.663 176.300 0.163 0.000 0.989 281 D CA 1.640 55.719 54.000 0.132 0.000 0.827 281 D CB -0.326 40.526 40.800 0.088 0.000 0.966 281 D HN 0.421 nan 8.370 nan 0.000 0.456 282 R N 0.497 121.074 120.500 0.128 0.000 2.096 282 R HA -0.064 4.271 4.340 -0.008 0.000 0.235 282 R C 1.999 178.399 176.300 0.165 0.000 1.127 282 R CA 1.442 57.616 56.100 0.124 0.000 0.968 282 R CB -0.071 30.288 30.300 0.099 0.000 0.861 282 R HN 0.113 nan 8.270 nan 0.000 0.440 283 A N 0.015 122.958 122.820 0.204 0.000 1.929 283 A HA -0.112 4.203 4.320 -0.008 0.000 0.216 283 A C 1.899 179.647 177.584 0.274 0.000 1.176 283 A CA 0.764 52.977 52.037 0.293 0.000 0.628 283 A CB -0.657 18.535 19.000 0.321 0.000 0.816 283 A HN 0.459 nan 8.150 nan 0.000 0.444 284 F N 2.142 122.111 119.950 0.031 0.000 2.161 284 F HA -0.203 4.319 4.527 -0.008 0.000 0.300 284 F C 2.786 178.591 175.800 0.008 0.000 1.089 284 F CA 1.506 59.485 58.000 -0.035 0.000 1.282 284 F CB -0.422 38.568 39.000 -0.017 0.000 1.010 284 F HN 0.348 nan 8.300 nan 0.000 0.485 285 S N -0.591 115.152 115.700 0.072 0.000 2.383 285 S HA -0.240 4.225 4.470 -0.008 0.000 0.229 285 S C 1.872 176.457 174.600 -0.026 0.000 1.030 285 S CA 1.232 59.424 58.200 -0.015 0.000 1.002 285 S CB -0.614 62.616 63.200 0.051 0.000 0.829 285 S HN 0.487 nan 8.310 nan 0.000 0.467 286 Q N 0.257 120.107 119.800 0.084 0.000 2.245 286 Q HA 0.166 4.501 4.340 -0.008 0.000 0.201 286 Q C 2.058 178.153 176.000 0.159 0.000 0.955 286 Q CA 0.971 56.861 55.803 0.144 0.000 0.870 286 Q CB -0.362 28.524 28.738 0.246 0.000 0.945 286 Q HN 0.750 nan 8.270 nan 0.000 0.461 287 M N 0.442 120.061 119.600 0.032 0.000 2.200 287 M HA -0.131 4.344 4.480 -0.008 0.000 0.265 287 M C 1.688 177.849 176.300 -0.231 0.000 1.066 287 M CA 1.377 56.597 55.300 -0.133 0.000 1.127 287 M CB 0.159 32.490 32.600 -0.449 0.000 1.379 287 M HN -0.052 nan 8.290 nan 0.000 0.420 288 K N 0.249 120.427 120.400 -0.371 0.000 2.057 288 K HA -0.086 4.229 4.320 -0.008 0.000 0.206 288 K C 2.018 178.500 176.600 -0.197 0.000 1.050 288 K CA 1.380 57.463 56.287 -0.341 0.000 0.935 288 K CB -0.353 31.928 32.500 -0.366 0.000 0.715 288 K HN 0.431 nan 8.250 nan 0.000 0.439 289 A N 1.795 124.539 122.820 -0.125 0.000 1.908 289 A HA -0.151 4.164 4.320 -0.008 0.000 0.218 289 A C 2.408 179.943 177.584 -0.082 0.000 1.181 289 A CA 1.952 53.940 52.037 -0.082 0.000 0.627 289 A CB -0.620 18.360 19.000 -0.033 0.000 0.818 289 A HN 0.342 nan 8.150 nan 0.000 0.445 290 A N -0.368 122.421 122.820 -0.051 0.000 1.933 290 A HA -0.037 4.278 4.320 -0.008 0.000 0.218 290 A C 2.108 179.613 177.584 -0.131 0.000 1.175 290 A CA 1.467 53.481 52.037 -0.038 0.000 0.628 290 A CB -0.522 18.512 19.000 0.056 0.000 0.814 290 A HN 0.505 nan 8.150 nan 0.000 0.444 291 I N -1.281 119.164 120.570 -0.208 0.000 2.233 291 I HA -0.200 3.965 4.170 -0.008 0.000 0.243 291 I C 2.630 178.465 176.117 -0.470 0.000 1.093 291 I CA 1.533 62.584 61.300 -0.416 0.000 1.380 291 I CB -0.228 37.552 38.000 -0.366 0.000 1.067 291 I HN 0.317 nan 8.210 nan 0.000 0.413 292 R N 1.378 121.701 120.500 -0.294 0.000 2.117 292 R HA -0.169 4.166 4.340 -0.008 0.000 0.243 292 R C 2.021 178.203 176.300 -0.196 0.000 1.143 292 R CA 1.713 57.673 56.100 -0.233 0.000 0.968 292 R CB -0.256 29.946 30.300 -0.163 0.000 0.863 292 R HN 0.378 nan 8.270 nan 0.000 0.444 293 A N -0.294 122.426 122.820 -0.166 0.000 2.238 293 A HA 0.000 4.315 4.320 -0.008 0.000 0.208 293 A C 1.491 179.008 177.584 -0.112 0.000 1.177 293 A CA 0.698 52.668 52.037 -0.111 0.000 0.804 293 A CB -0.316 18.640 19.000 -0.072 0.000 0.823 293 A HN 0.402 nan 8.150 nan 0.000 0.482 294 N N -0.661 117.921 118.700 -0.196 0.000 2.660 294 N HA 0.036 4.771 4.740 -0.008 0.000 0.231 294 N C 1.005 176.466 175.510 -0.082 0.000 1.022 294 N CA 1.551 54.519 53.050 -0.138 0.000 1.178 294 N CB -0.059 38.345 38.487 -0.138 0.000 1.536 294 N HN 0.438 nan 8.380 nan 0.000 0.582 295 Y N -1.458 118.833 120.300 -0.016 0.000 2.557 295 Y HA 0.584 5.128 4.550 -0.009 0.000 0.247 295 Y C 1.282 177.169 175.900 -0.023 0.000 1.164 295 Y CA 0.273 58.365 58.100 -0.013 0.000 1.218 295 Y CB 0.006 38.463 38.460 -0.006 0.000 1.210 295 Y HN 0.129 nan 8.280 nan 0.000 0.529 296 S N 0.879 116.409 115.700 -0.283 0.000 1.476 296 S HA -0.306 4.159 4.470 -0.008 0.000 0.242 296 S C -0.144 174.371 174.600 -0.141 0.000 0.711 296 S CA 1.914 59.999 58.200 -0.192 0.000 1.268 296 S CB -1.788 61.343 63.200 -0.114 0.000 1.523 296 S HN 1.008 nan 8.310 nan 0.000 0.510 297 N N 0.869 119.620 118.700 0.084 0.000 2.859 297 N HA 0.687 5.422 4.740 -0.008 0.000 0.250 297 N C -3.414 172.292 175.510 0.327 0.000 1.341 297 N CA -1.242 51.907 53.050 0.166 0.000 0.881 297 N CB 1.360 39.891 38.487 0.073 0.000 1.516 297 N HN 0.282 nan 8.380 nan 0.000 0.503 298 P HA 0.413 nan 4.420 nan 0.000 0.279 298 P C -2.686 174.611 177.300 -0.006 0.000 1.252 298 P CA -1.382 61.753 63.100 0.059 0.000 0.811 298 P CB -0.102 31.596 31.700 -0.003 0.000 1.035 299 P HA 0.132 nan 4.420 nan 0.000 0.276 299 P C 0.325 177.572 177.300 -0.088 0.000 1.243 299 P CA -0.025 63.039 63.100 -0.060 0.000 0.768 299 P CB 0.620 32.275 31.700 -0.075 0.000 0.856 300 A N 3.424 126.213 122.820 -0.051 0.000 1.872 300 A HA -0.201 4.114 4.320 -0.008 0.000 0.214 300 A C 2.105 179.647 177.584 -0.071 0.000 1.187 300 A CA 1.617 53.611 52.037 -0.071 0.000 0.614 300 A CB -1.677 17.303 19.000 -0.032 0.000 0.826 300 A HN 0.642 nan 8.150 nan 0.000 0.442 301 H N -0.164 118.846 119.070 -0.100 0.000 2.268 301 H HA -0.202 4.348 4.556 -0.009 0.000 0.288 301 H C 2.224 177.479 175.328 -0.120 0.000 1.088 301 H CA 2.750 58.744 56.048 -0.089 0.000 1.182 301 H CB -0.807 28.916 29.762 -0.064 0.000 1.348 301 H HN 0.352 nan 8.280 nan 0.000 0.499 302 G N -0.509 108.211 108.800 -0.133 0.000 2.476 302 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.218 302 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.218 302 G C 1.891 176.588 174.900 -0.338 0.000 1.164 302 G CA 1.599 46.564 45.100 -0.225 0.000 0.768 302 G HN 0.690 nan 8.290 nan 0.000 0.560 303 A N 0.064 122.653 122.820 -0.386 0.000 1.969 303 A HA 0.120 4.435 4.320 -0.008 0.000 0.218 303 A C 2.663 180.041 177.584 -0.343 0.000 1.169 303 A CA 2.075 53.772 52.037 -0.567 0.000 0.635 303 A CB -0.473 17.958 19.000 -0.950 0.000 0.810 303 A HN 0.320 nan 8.150 nan 0.000 0.445 304 S N -0.600 114.936 115.700 -0.274 0.000 2.368 304 S HA -0.111 4.354 4.470 -0.008 0.000 0.224 304 S C 1.942 176.417 174.600 -0.208 0.000 1.029 304 S CA 1.351 59.441 58.200 -0.184 0.000 0.988 304 S CB -0.350 62.767 63.200 -0.139 0.000 0.838 304 S HN 0.349 nan 8.310 nan 0.000 0.462 305 V N 1.437 121.168 119.914 -0.304 0.000 2.255 305 V HA -0.170 3.945 4.120 -0.008 0.000 0.247 305 V C 2.318 178.215 176.094 -0.328 0.000 1.051 305 V CA 1.696 63.820 62.300 -0.293 0.000 1.018 305 V CB -0.773 30.846 31.823 -0.339 0.000 0.641 305 V HN 0.332 nan 8.190 nan 0.000 0.445 306 V N 0.310 119.928 119.914 -0.493 0.000 2.255 306 V HA -0.314 3.801 4.120 -0.008 0.000 0.247 306 V C 2.717 178.517 176.094 -0.491 0.000 1.051 306 V CA 2.267 64.084 62.300 -0.805 0.000 1.018 306 V CB -1.263 29.881 31.823 -1.131 0.000 0.641 306 V HN 0.581 nan 8.190 nan 0.000 0.445 307 A N -0.598 122.073 122.820 -0.248 0.000 1.940 307 A HA -0.238 4.077 4.320 -0.008 0.000 0.219 307 A C 2.381 179.871 177.584 -0.156 0.000 1.176 307 A CA 2.540 54.487 52.037 -0.151 0.000 0.631 307 A CB -0.946 18.042 19.000 -0.020 0.000 0.814 307 A HN 0.527 nan 8.150 nan 0.000 0.446 308 T N 0.187 114.644 114.554 -0.161 0.000 2.708 308 T HA -0.085 4.259 4.350 -0.008 0.000 0.266 308 T C 1.811 176.404 174.700 -0.180 0.000 1.037 308 T CA 1.551 63.549 62.100 -0.169 0.000 1.146 308 T CB -0.372 68.399 68.868 -0.160 0.000 0.865 308 T HN 0.425 nan 8.240 nan 0.000 0.435 309 I N 0.739 121.207 120.570 -0.170 0.000 2.113 309 I HA -0.119 4.046 4.170 -0.008 0.000 0.238 309 I C 2.242 178.293 176.117 -0.110 0.000 1.070 309 I CA 1.233 62.460 61.300 -0.123 0.000 1.332 309 I CB -0.367 37.582 38.000 -0.085 0.000 1.044 309 I HN 0.167 nan 8.210 nan 0.000 0.402 310 L N 0.380 121.504 121.223 -0.164 0.000 2.261 310 L HA -0.184 4.151 4.340 -0.008 0.000 0.216 310 L C 2.329 179.151 176.870 -0.080 0.000 1.114 310 L CA 1.478 56.244 54.840 -0.124 0.000 0.777 310 L CB -0.571 41.368 42.059 -0.199 0.000 0.910 310 L HN 0.406 nan 8.230 nan 0.000 0.440 311 S N -2.401 113.241 115.700 -0.097 0.000 2.535 311 S HA 0.024 4.489 4.470 -0.008 0.000 0.214 311 S C 0.732 175.290 174.600 -0.070 0.000 0.980 311 S CA -0.461 57.694 58.200 -0.075 0.000 0.907 311 S CB -0.129 63.025 63.200 -0.076 0.000 0.790 311 S HN 0.363 nan 8.310 nan 0.000 0.510 312 N N 1.444 120.096 118.700 -0.080 0.000 2.446 312 N HA 0.175 4.910 4.740 -0.008 0.000 0.265 312 N C -0.531 174.955 175.510 -0.040 0.000 0.975 312 N CA -0.168 52.836 53.050 -0.078 0.000 0.928 312 N CB 1.593 40.003 38.487 -0.128 0.000 1.160 312 N HN -0.115 nan 8.380 nan 0.000 0.495 313 D N 3.267 123.650 120.400 -0.028 0.000 2.116 313 D HA -0.179 4.456 4.640 -0.008 0.000 0.193 313 D C 1.602 177.899 176.300 -0.006 0.000 0.998 313 D CA 1.638 55.632 54.000 -0.011 0.000 0.836 313 D CB -0.085 40.707 40.800 -0.012 0.000 0.951 313 D HN 0.729 nan 8.370 nan 0.000 0.449 314 A N 0.716 123.526 122.820 -0.017 0.000 1.858 314 A HA -0.129 4.186 4.320 -0.008 0.000 0.216 314 A C 2.499 180.081 177.584 -0.002 0.000 1.190 314 A CA 1.039 53.068 52.037 -0.013 0.000 0.617 314 A CB -0.898 18.090 19.000 -0.021 0.000 0.827 314 A HN 0.216 nan 8.150 nan 0.000 0.443 315 L N -1.161 120.054 121.223 -0.013 0.000 2.083 315 L HA -0.184 4.151 4.340 -0.008 0.000 0.209 315 L C 2.828 179.740 176.870 0.069 0.000 1.083 315 L CA 1.767 56.611 54.840 0.007 0.000 0.752 315 L CB -0.453 41.584 42.059 -0.037 0.000 0.899 315 L HN 0.486 nan 8.230 nan 0.000 0.433 316 R N 0.227 120.770 120.500 0.072 0.000 2.096 316 R HA -0.167 4.168 4.340 -0.008 0.000 0.235 316 R C 2.310 178.706 176.300 0.160 0.000 1.127 316 R CA 1.347 57.549 56.100 0.171 0.000 0.968 316 R CB -0.166 30.210 30.300 0.127 0.000 0.861 316 R HN 0.339 nan 8.270 nan 0.000 0.440 317 A N 1.071 123.927 122.820 0.060 0.000 1.898 317 A HA -0.112 4.203 4.320 -0.008 0.000 0.216 317 A C 2.123 179.695 177.584 -0.019 0.000 1.181 317 A CA 1.338 53.377 52.037 0.004 0.000 0.620 317 A CB -0.461 18.533 19.000 -0.010 0.000 0.819 317 A HN 0.343 nan 8.150 nan 0.000 0.442 318 I N -2.211 118.366 120.570 0.012 0.000 2.163 318 I HA -0.278 3.887 4.170 -0.008 0.000 0.243 318 I C 2.485 178.594 176.117 -0.013 0.000 1.085 318 I CA 1.845 63.144 61.300 -0.002 0.000 1.347 318 I CB -0.500 37.513 38.000 0.023 0.000 1.044 318 I HN 0.744 nan 8.210 nan 0.000 0.408 319 W N 2.460 123.672 121.300 -0.146 0.000 2.358 319 W HA -0.188 4.467 4.660 -0.009 0.000 0.303 319 W C 2.342 178.702 176.519 -0.265 0.000 1.208 319 W CA 1.460 58.664 57.345 -0.234 0.000 1.274 319 W CB -0.312 28.968 29.460 -0.300 0.000 1.138 319 W HN 0.062 nan 8.180 nan 0.000 0.515 320 E N -0.200 119.648 120.200 -0.587 0.000 2.118 320 E HA -0.318 4.027 4.350 -0.008 0.000 0.195 320 E C 1.999 178.250 176.600 -0.582 0.000 0.992 320 E CA 1.608 57.520 56.400 -0.813 0.000 0.804 320 E CB -0.268 29.177 29.700 -0.426 0.000 0.741 320 E HN 0.252 nan 8.360 nan 0.000 0.458 321 Q N 1.167 120.749 119.800 -0.363 0.000 2.079 321 Q HA -0.150 4.185 4.340 -0.008 0.000 0.200 321 Q C 1.564 177.386 176.000 -0.296 0.000 0.974 321 Q CA 1.516 57.158 55.803 -0.269 0.000 0.840 321 Q CB 0.042 28.682 28.738 -0.163 0.000 0.898 321 Q HN 0.277 nan 8.270 nan 0.000 0.430 322 E N -0.420 119.592 120.200 -0.313 0.000 2.110 322 E HA -0.182 4.163 4.350 -0.008 0.000 0.193 322 E C 1.801 178.152 176.600 -0.414 0.000 0.988 322 E CA 1.036 57.268 56.400 -0.281 0.000 0.804 322 E CB -0.184 29.402 29.700 -0.190 0.000 0.745 322 E HN 0.247 nan 8.360 nan 0.000 0.458 323 L N 0.999 121.834 121.223 -0.647 0.000 2.056 323 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 323 L C 2.179 178.686 176.870 -0.605 0.000 1.078 323 L CA 1.883 56.280 54.840 -0.739 0.000 0.749 323 L CB -0.716 40.724 42.059 -1.032 0.000 0.901 323 L HN 0.010 nan 8.230 nan 0.000 0.433 324 T N -0.385 113.878 114.554 -0.486 0.000 2.746 324 T HA -0.164 4.181 4.350 -0.008 0.000 0.267 324 T C 1.464 176.000 174.700 -0.273 0.000 1.039 324 T CA 1.546 63.438 62.100 -0.346 0.000 1.142 324 T CB -0.343 68.362 68.868 -0.271 0.000 0.866 324 T HN 0.379 nan 8.240 nan 0.000 0.444 325 D N 0.973 121.224 120.400 -0.249 0.000 2.123 325 D HA -0.048 4.587 4.640 -0.008 0.000 0.196 325 D C 2.101 178.307 176.300 -0.157 0.000 0.992 325 D CA 1.023 54.925 54.000 -0.162 0.000 0.833 325 D CB -0.287 40.438 40.800 -0.125 0.000 0.954 325 D HN 0.393 nan 8.370 nan 0.000 0.455 326 M N -0.037 119.378 119.600 -0.308 0.000 2.067 326 M HA -0.127 4.348 4.480 -0.008 0.000 0.260 326 M C 2.389 178.562 176.300 -0.213 0.000 1.069 326 M CA 1.127 56.185 55.300 -0.403 0.000 1.117 326 M CB -0.304 31.805 32.600 -0.819 0.000 1.334 326 M HN -0.058 nan 8.290 nan 0.000 0.407 327 R N 0.719 121.002 120.500 -0.362 0.000 2.083 327 R HA -0.219 4.116 4.340 -0.008 0.000 0.237 327 R C 1.984 178.247 176.300 -0.061 0.000 1.137 327 R CA 2.004 57.978 56.100 -0.211 0.000 0.951 327 R CB -0.246 29.885 30.300 -0.281 0.000 0.851 327 R HN 0.466 nan 8.270 nan 0.000 0.434 328 Q N -0.459 119.293 119.800 -0.081 0.000 2.167 328 Q HA -0.095 4.240 4.340 -0.008 0.000 0.202 328 Q C 2.292 178.300 176.000 0.013 0.000 0.970 328 Q CA 0.996 56.779 55.803 -0.033 0.000 0.855 328 Q CB -0.022 28.686 28.738 -0.051 0.000 0.911 328 Q HN 0.208 nan 8.270 nan 0.000 0.438 329 R N 0.560 121.088 120.500 0.047 0.000 2.083 329 R HA -0.143 4.192 4.340 -0.008 0.000 0.237 329 R C 2.086 178.439 176.300 0.089 0.000 1.137 329 R CA 1.355 57.512 56.100 0.095 0.000 0.951 329 R CB -0.502 29.929 30.300 0.219 0.000 0.851 329 R HN 0.334 nan 8.270 nan 0.000 0.434 330 I N 0.714 121.361 120.570 0.129 0.000 2.179 330 I HA -0.306 3.859 4.170 -0.008 0.000 0.242 330 I C 2.549 178.697 176.117 0.051 0.000 1.088 330 I CA 1.389 62.748 61.300 0.098 0.000 1.357 330 I CB -0.299 37.793 38.000 0.153 0.000 1.051 330 I HN 0.203 nan 8.210 nan 0.000 0.409 331 Q N 0.143 119.972 119.800 0.048 0.000 2.135 331 Q HA -0.245 4.090 4.340 -0.008 0.000 0.204 331 Q C 2.365 178.382 176.000 0.029 0.000 0.981 331 Q CA 1.565 57.390 55.803 0.036 0.000 0.856 331 Q CB -0.090 28.664 28.738 0.026 0.000 0.902 331 Q HN 0.280 nan 8.270 nan 0.000 0.425 332 R N -0.231 120.284 120.500 0.025 0.000 2.073 332 R HA -0.078 4.257 4.340 -0.008 0.000 0.234 332 R C 2.136 178.450 176.300 0.024 0.000 1.134 332 R CA 1.449 57.562 56.100 0.021 0.000 0.952 332 R CB -0.189 30.121 30.300 0.017 0.000 0.850 332 R HN 0.231 nan 8.270 nan 0.000 0.433 333 M N 0.087 119.698 119.600 0.019 0.000 2.117 333 M HA -0.141 4.334 4.480 -0.008 0.000 0.262 333 M C 2.044 178.368 176.300 0.040 0.000 1.065 333 M CA 1.650 56.956 55.300 0.010 0.000 1.114 333 M CB -0.796 31.783 32.600 -0.034 0.000 1.361 333 M HN 0.107 nan 8.290 nan 0.000 0.408 334 R N -0.539 119.983 120.500 0.037 0.000 2.073 334 R HA -0.157 4.178 4.340 -0.008 0.000 0.234 334 R C 2.387 178.741 176.300 0.091 0.000 1.134 334 R CA 1.128 57.272 56.100 0.073 0.000 0.952 334 R CB -0.277 30.054 30.300 0.052 0.000 0.850 334 R HN 0.429 nan 8.270 nan 0.000 0.433 335 Q N 0.611 120.442 119.800 0.052 0.000 2.020 335 Q HA -0.151 4.184 4.340 -0.008 0.000 0.202 335 Q C 2.190 178.207 176.000 0.028 0.000 0.982 335 Q CA 1.267 57.089 55.803 0.031 0.000 0.838 335 Q CB -0.277 28.473 28.738 0.021 0.000 0.899 335 Q HN 0.191 nan 8.270 nan 0.000 0.423 336 L N 0.453 121.700 121.223 0.041 0.000 2.079 336 L HA -0.166 4.169 4.340 -0.008 0.000 0.210 336 L C 2.159 179.063 176.870 0.056 0.000 1.081 336 L CA 1.589 56.450 54.840 0.036 0.000 0.752 336 L CB -0.864 41.216 42.059 0.036 0.000 0.896 336 L HN 0.165 nan 8.230 nan 0.000 0.433 337 F N -0.722 119.176 119.950 -0.086 0.000 2.075 337 F HA -0.197 4.325 4.527 -0.008 0.000 0.297 337 F C 2.247 177.952 175.800 -0.159 0.000 1.113 337 F CA 1.981 59.904 58.000 -0.127 0.000 1.218 337 F CB -0.779 38.141 39.000 -0.133 0.000 0.984 337 F HN -0.078 nan 8.300 nan 0.000 0.472 338 V N 0.976 120.763 119.914 -0.211 0.000 2.287 338 V HA -0.363 3.752 4.120 -0.008 0.000 0.248 338 V C 2.075 178.033 176.094 -0.227 0.000 1.053 338 V CA 2.455 64.577 62.300 -0.297 0.000 1.027 338 V CB -1.015 30.729 31.823 -0.133 0.000 0.646 338 V HN 0.414 nan 8.190 nan 0.000 0.447 339 N N -0.299 118.323 118.700 -0.129 0.000 2.084 339 N HA -0.165 4.570 4.740 -0.008 0.000 0.190 339 N C 1.795 177.235 175.510 -0.116 0.000 1.030 339 N CA 1.760 54.754 53.050 -0.093 0.000 0.849 339 N CB -0.262 38.195 38.487 -0.050 0.000 1.012 339 N HN 0.445 nan 8.380 nan 0.000 0.423 340 T N 1.458 115.933 114.554 -0.132 0.000 2.788 340 T HA -0.063 4.282 4.350 -0.008 0.000 0.268 340 T C 1.814 176.397 174.700 -0.195 0.000 1.044 340 T CA 0.547 62.570 62.100 -0.127 0.000 1.139 340 T CB -0.142 68.675 68.868 -0.084 0.000 0.867 340 T HN 0.039 nan 8.240 nan 0.000 0.454 341 L N 1.500 122.519 121.223 -0.341 0.000 1.994 341 L HA -0.070 4.265 4.340 -0.008 0.000 0.208 341 L C 2.611 179.353 176.870 -0.213 0.000 1.071 341 L CA 1.727 56.320 54.840 -0.411 0.000 0.745 341 L CB -1.242 40.361 42.059 -0.760 0.000 0.892 341 L HN 0.203 nan 8.230 nan 0.000 0.431 342 Q N -0.292 119.413 119.800 -0.158 0.000 2.061 342 Q HA -0.217 4.118 4.340 -0.008 0.000 0.204 342 Q C 2.112 178.077 176.000 -0.058 0.000 0.984 342 Q CA 1.560 57.320 55.803 -0.072 0.000 0.846 342 Q CB -0.537 28.171 28.738 -0.050 0.000 0.902 342 Q HN 0.580 nan 8.270 nan 0.000 0.421 343 E N 0.666 120.825 120.200 -0.068 0.000 2.077 343 E HA -0.161 4.184 4.350 -0.008 0.000 0.193 343 E C 1.645 178.218 176.600 -0.046 0.000 0.989 343 E CA 0.894 57.266 56.400 -0.048 0.000 0.800 343 E CB -0.016 29.656 29.700 -0.047 0.000 0.746 343 E HN 0.067 nan 8.360 nan 0.000 0.452 344 K N -0.377 119.983 120.400 -0.066 0.000 2.574 344 K HA -0.016 4.299 4.320 -0.008 0.000 0.193 344 K C 0.387 176.961 176.600 -0.045 0.000 1.035 344 K CA 0.690 56.941 56.287 -0.059 0.000 0.982 344 K CB 0.097 32.546 32.500 -0.084 0.000 0.795 344 K HN 0.284 nan 8.250 nan 0.000 0.491 345 G N -0.429 108.350 108.800 -0.035 0.000 2.303 345 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.260 345 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.260 345 G C -0.036 174.861 174.900 -0.005 0.000 1.106 345 G CA -0.133 44.958 45.100 -0.015 0.000 0.900 345 G HN 0.450 nan 8.290 nan 0.000 0.495 346 A N -0.379 122.438 122.820 -0.005 0.000 2.425 346 A HA 0.656 4.971 4.320 -0.008 0.000 0.249 346 A C 1.223 178.857 177.584 0.083 0.000 1.084 346 A CA 0.867 52.931 52.037 0.046 0.000 0.781 346 A CB 0.412 19.445 19.000 0.055 0.000 1.019 346 A HN 0.752 nan 8.150 nan 0.000 0.490 347 N N 1.060 119.827 118.700 0.111 0.000 2.047 347 N HA -0.082 4.653 4.740 -0.008 0.000 0.193 347 N C 0.634 176.185 175.510 0.067 0.000 1.055 347 N CA 1.479 54.577 53.050 0.080 0.000 0.847 347 N CB -0.117 38.418 38.487 0.080 0.000 1.038 347 N HN 0.761 nan 8.380 nan 0.000 0.427 348 R N -0.060 120.480 120.500 0.066 0.000 2.546 348 R HA 0.340 4.675 4.340 -0.008 0.000 0.266 348 R C -0.747 175.499 176.300 -0.090 0.000 1.086 348 R CA -0.624 55.435 56.100 -0.069 0.000 1.160 348 R CB 0.176 30.341 30.300 -0.224 0.000 1.138 348 R HN 0.206 nan 8.270 nan 0.000 0.567 349 D N -0.494 119.830 120.400 -0.128 0.000 2.308 349 D HA 0.129 4.764 4.640 -0.008 0.000 0.251 349 D C -0.695 175.477 176.300 -0.213 0.000 1.127 349 D CA -0.147 53.820 54.000 -0.056 0.000 0.876 349 D CB 0.426 41.235 40.800 0.016 0.000 1.176 349 D HN 0.452 nan 8.370 nan 0.000 0.446 350 F N 1.441 121.305 119.950 -0.145 0.000 2.688 350 F HA 0.095 4.617 4.527 -0.009 0.000 0.310 350 F C 2.283 177.691 175.800 -0.653 0.000 1.098 350 F CA -0.248 57.452 58.000 -0.500 0.000 1.228 350 F CB 0.211 38.924 39.000 -0.477 0.000 1.042 350 F HN 0.442 nan 8.300 nan 0.000 0.557 351 S N 0.592 116.210 115.700 -0.136 0.000 2.440 351 S HA -0.294 4.171 4.470 -0.008 0.000 0.240 351 S C 1.999 176.561 174.600 -0.064 0.000 1.014 351 S CA 1.463 59.619 58.200 -0.074 0.000 0.980 351 S CB -1.336 61.874 63.200 0.017 0.000 0.775 351 S HN 0.512 nan 8.310 nan 0.000 0.499 352 F N 1.358 121.352 119.950 0.072 0.000 2.269 352 F HA 0.121 4.643 4.527 -0.009 0.000 0.301 352 F C 1.873 177.739 175.800 0.111 0.000 1.082 352 F CA -0.044 58.006 58.000 0.085 0.000 1.360 352 F CB -0.811 38.233 39.000 0.073 0.000 1.041 352 F HN 0.102 nan 8.300 nan 0.000 0.512 353 I N 1.643 121.968 120.570 -0.408 0.000 2.264 353 I HA -0.272 3.893 4.170 -0.008 0.000 0.248 353 I C 2.479 178.622 176.117 0.043 0.000 1.111 353 I CA 1.240 62.477 61.300 -0.106 0.000 1.382 353 I CB -0.940 36.990 38.000 -0.115 0.000 1.060 353 I HN 0.259 nan 8.210 nan 0.000 0.418 354 I N 1.123 121.705 120.570 0.020 0.000 2.394 354 I HA -0.230 3.935 4.170 -0.008 0.000 0.251 354 I C 1.851 178.019 176.117 0.085 0.000 1.136 354 I CA 1.271 62.602 61.300 0.050 0.000 1.425 354 I CB -1.035 36.985 38.000 0.033 0.000 1.079 354 I HN 0.280 nan 8.210 nan 0.000 0.425 355 K N 0.602 121.074 120.400 0.120 0.000 2.444 355 K HA 0.086 4.401 4.320 -0.008 0.000 0.193 355 K C 0.432 177.127 176.600 0.158 0.000 1.024 355 K CA 0.101 56.469 56.287 0.135 0.000 1.077 355 K CB -0.051 32.538 32.500 0.149 0.000 0.833 355 K HN 0.401 nan 8.250 nan 0.000 0.517 356 Q N 1.106 121.008 119.800 0.169 0.000 2.245 356 Q HA 0.263 4.598 4.340 -0.008 0.000 0.256 356 Q C -0.704 175.375 176.000 0.133 0.000 0.942 356 Q CA -0.805 55.104 55.803 0.176 0.000 0.896 356 Q CB 1.220 30.091 28.738 0.221 0.000 1.272 356 Q HN 0.111 nan 8.270 nan 0.000 0.442 357 N N 0.818 119.601 118.700 0.138 0.000 2.443 357 N HA 0.621 5.356 4.740 -0.008 0.000 0.295 357 N C 0.091 175.636 175.510 0.058 0.000 1.076 357 N CA 0.202 53.322 53.050 0.116 0.000 0.919 357 N CB 1.760 40.343 38.487 0.159 0.000 1.176 357 N HN 0.860 nan 8.380 nan 0.000 0.487 358 G N 0.329 109.146 108.800 0.030 0.000 2.582 358 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.222 358 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.222 358 G C 0.540 175.314 174.900 -0.210 0.000 1.311 358 G CA -0.249 44.783 45.100 -0.113 0.000 0.915 358 G HN 0.466 nan 8.290 nan 0.000 0.528 359 M N -0.427 118.869 119.600 -0.507 0.000 2.419 359 M HA 0.260 4.735 4.480 -0.008 0.000 0.264 359 M C 0.342 176.204 176.300 -0.731 0.000 1.082 359 M CA 1.159 56.056 55.300 -0.672 0.000 1.119 359 M CB 0.007 31.991 32.600 -1.026 0.000 1.398 359 M HN 0.265 nan 8.290 nan 0.000 0.453 360 F N -0.740 119.094 119.950 -0.195 0.000 2.470 360 F HA 0.572 5.096 4.527 -0.005 0.000 0.329 360 F C 0.196 175.896 175.800 -0.166 0.000 1.072 360 F CA -0.926 56.954 58.000 -0.201 0.000 0.989 360 F CB 1.530 40.377 39.000 -0.255 0.000 1.193 360 F HN -0.291 nan 8.300 nan 0.000 0.481 361 S N 0.497 116.213 115.700 0.026 0.000 2.552 361 S HA 0.523 4.988 4.470 -0.008 0.000 0.272 361 S C -1.755 172.805 174.600 -0.066 0.000 1.150 361 S CA -0.758 57.449 58.200 0.011 0.000 0.849 361 S CB 0.912 64.200 63.200 0.146 0.000 1.113 361 S HN 0.291 nan 8.310 nan 0.000 0.458 362 F N 2.662 122.718 119.950 0.177 0.000 2.411 362 F HA 0.260 4.780 4.527 -0.011 0.000 0.355 362 F C 1.865 177.857 175.800 0.320 0.000 1.117 362 F CA -0.466 57.643 58.000 0.181 0.000 1.139 362 F CB 1.334 40.396 39.000 0.105 0.000 1.120 362 F HN 0.702 nan 8.300 nan 0.000 0.493 363 S N 1.711 117.705 115.700 0.489 0.000 2.423 363 S HA 0.082 4.547 4.470 -0.008 0.000 0.231 363 S C 1.764 176.705 174.600 0.568 0.000 1.014 363 S CA 0.667 59.188 58.200 0.534 0.000 0.965 363 S CB -0.476 62.972 63.200 0.413 0.000 0.785 363 S HN 1.282 nan 8.310 nan 0.000 0.495 364 G N 0.189 109.263 108.800 0.457 0.000 2.157 364 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.239 364 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.239 364 G C -0.181 174.885 174.900 0.277 0.000 0.982 364 G CA 0.086 45.408 45.100 0.370 0.000 0.650 364 G HN 0.452 nan 8.290 nan 0.000 0.527 365 L N 1.905 123.299 121.223 0.286 0.000 2.452 365 L HA 0.606 4.941 4.340 -0.008 0.000 0.267 365 L C 1.594 178.558 176.870 0.157 0.000 1.188 365 L CA 0.437 55.407 54.840 0.216 0.000 0.821 365 L CB 0.916 43.100 42.059 0.208 0.000 1.102 365 L HN 0.480 nan 8.230 nan 0.000 0.470 366 T N -0.766 113.859 114.554 0.118 0.000 2.874 366 T HA 0.198 4.543 4.350 -0.008 0.000 0.281 366 T C 1.131 175.878 174.700 0.077 0.000 0.994 366 T CA -0.617 61.533 62.100 0.084 0.000 1.015 366 T CB 0.830 69.736 68.868 0.064 0.000 1.028 366 T HN 0.543 nan 8.240 nan 0.000 0.523 367 K N 0.529 120.965 120.400 0.060 0.000 2.074 367 K HA -0.195 4.120 4.320 -0.008 0.000 0.209 367 K C 1.793 178.422 176.600 0.047 0.000 1.048 367 K CA 2.042 58.360 56.287 0.052 0.000 0.926 367 K CB -0.342 32.181 32.500 0.038 0.000 0.713 367 K HN 0.741 nan 8.250 nan 0.000 0.444 368 E N 0.358 120.586 120.200 0.046 0.000 2.152 368 E HA -0.115 4.230 4.350 -0.008 0.000 0.192 368 E C 2.128 178.761 176.600 0.055 0.000 0.983 368 E CA 0.942 57.369 56.400 0.044 0.000 0.818 368 E CB 0.007 29.731 29.700 0.040 0.000 0.758 368 E HN 0.369 nan 8.360 nan 0.000 0.467 369 Q N -0.059 119.781 119.800 0.066 0.000 2.079 369 Q HA -0.093 4.242 4.340 -0.008 0.000 0.200 369 Q C 2.218 178.263 176.000 0.074 0.000 0.974 369 Q CA 1.247 57.097 55.803 0.078 0.000 0.840 369 Q CB -0.020 28.773 28.738 0.091 0.000 0.898 369 Q HN 0.154 nan 8.270 nan 0.000 0.430 370 V N 1.347 121.302 119.914 0.069 0.000 2.287 370 V HA -0.289 3.826 4.120 -0.008 0.000 0.248 370 V C 2.207 178.314 176.094 0.021 0.000 1.053 370 V CA 1.588 63.919 62.300 0.052 0.000 1.027 370 V CB -0.544 31.314 31.823 0.058 0.000 0.646 370 V HN 0.419 nan 8.190 nan 0.000 0.447 371 L N -0.573 120.664 121.223 0.023 0.000 2.042 371 L HA -0.231 4.104 4.340 -0.008 0.000 0.210 371 L C 2.831 179.709 176.870 0.013 0.000 1.076 371 L CA 1.861 56.703 54.840 0.004 0.000 0.749 371 L CB -0.366 41.702 42.059 0.015 0.000 0.893 371 L HN 0.287 nan 8.230 nan 0.000 0.432 372 R N -0.282 120.249 120.500 0.053 0.000 2.073 372 R HA -0.184 4.150 4.340 -0.008 0.000 0.234 372 R C 2.352 178.750 176.300 0.164 0.000 1.134 372 R CA 1.384 57.542 56.100 0.096 0.000 0.952 372 R CB -0.312 30.063 30.300 0.126 0.000 0.850 372 R HN 0.350 nan 8.270 nan 0.000 0.433 373 L N 0.229 121.548 121.223 0.159 0.000 2.051 373 L HA -0.285 4.050 4.340 -0.008 0.000 0.214 373 L C 2.823 179.783 176.870 0.150 0.000 1.076 373 L CA 1.950 56.913 54.840 0.206 0.000 0.758 373 L CB -0.417 41.687 42.059 0.075 0.000 0.890 373 L HN 0.284 nan 8.230 nan 0.000 0.433 374 R N -0.089 120.386 120.500 -0.041 0.000 2.057 374 R HA -0.173 4.162 4.340 -0.008 0.000 0.229 374 R C 2.151 178.381 176.300 -0.118 0.000 1.136 374 R CA 1.372 57.324 56.100 -0.247 0.000 0.952 374 R CB -0.149 29.839 30.300 -0.521 0.000 0.848 374 R HN 0.093 nan 8.270 nan 0.000 0.430 375 E N 0.607 120.769 120.200 -0.065 0.000 2.031 375 E HA -0.167 4.178 4.350 -0.008 0.000 0.193 375 E C 1.807 178.368 176.600 -0.064 0.000 0.994 375 E CA 1.886 58.260 56.400 -0.044 0.000 0.800 375 E CB 0.034 29.716 29.700 -0.029 0.000 0.752 375 E HN 0.468 nan 8.360 nan 0.000 0.447 376 E N -1.763 118.385 120.200 -0.087 0.000 2.122 376 E HA -0.017 4.328 4.350 -0.008 0.000 0.190 376 E C 1.045 177.326 176.600 -0.531 0.000 0.977 376 E CA 0.545 56.743 56.400 -0.335 0.000 0.820 376 E CB 0.130 29.559 29.700 -0.450 0.000 0.770 376 E HN 0.247 nan 8.360 nan 0.000 0.462 377 F N -1.386 118.573 119.950 0.015 0.000 2.706 377 F HA 0.321 4.843 4.527 -0.009 0.000 0.308 377 F C 1.347 177.191 175.800 0.072 0.000 1.095 377 F CA 0.331 58.353 58.000 0.038 0.000 1.244 377 F CB 1.282 40.303 39.000 0.037 0.000 1.063 377 F HN 0.019 nan 8.300 nan 0.000 0.582 378 G N 1.201 110.128 108.800 0.211 0.000 2.143 378 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.248 378 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.248 378 G C -0.123 175.024 174.900 0.411 0.000 0.991 378 G CA 0.162 45.444 45.100 0.303 0.000 0.689 378 G HN 0.161 nan 8.290 nan 0.000 0.522 379 V N 0.930 120.992 119.914 0.247 0.000 2.383 379 V HA 0.528 4.643 4.120 -0.008 0.000 0.275 379 V C -0.047 176.115 176.094 0.114 0.000 1.036 379 V CA -0.757 61.676 62.300 0.223 0.000 0.889 379 V CB 0.772 32.673 31.823 0.129 0.000 0.985 379 V HN 0.230 nan 8.190 nan 0.000 0.459 380 Y N 3.357 123.695 120.300 0.063 0.000 2.328 380 Y HA 0.750 5.293 4.550 -0.011 0.000 0.337 380 Y C 0.425 176.316 175.900 -0.015 0.000 1.008 380 Y CA -0.317 57.801 58.100 0.031 0.000 1.129 380 Y CB 1.792 40.252 38.460 0.000 0.000 1.185 380 Y HN 0.753 nan 8.280 nan 0.000 0.476 381 A N 1.734 124.613 122.820 0.098 0.000 2.593 381 A HA 0.783 5.098 4.320 -0.008 0.000 0.290 381 A C -1.425 176.201 177.584 0.071 0.000 1.126 381 A CA -0.841 51.239 52.037 0.071 0.000 0.695 381 A CB 0.657 19.693 19.000 0.060 0.000 1.290 381 A HN 0.403 nan 8.150 nan 0.000 0.414 382 V N 1.050 121.004 119.914 0.067 0.000 2.775 382 V HA 0.389 4.504 4.120 -0.008 0.000 0.299 382 V C 1.825 177.969 176.094 0.084 0.000 1.062 382 V CA 0.464 62.804 62.300 0.067 0.000 1.063 382 V CB 0.911 32.765 31.823 0.051 0.000 0.994 382 V HN 1.434 nan 8.190 nan 0.000 0.483 383 A N 2.947 125.810 122.820 0.071 0.000 2.084 383 A HA -0.142 4.173 4.320 -0.008 0.000 0.221 383 A C 2.194 179.835 177.584 0.095 0.000 1.161 383 A CA 1.971 54.050 52.037 0.070 0.000 0.653 383 A CB -0.626 18.404 19.000 0.050 0.000 0.802 383 A HN 1.126 nan 8.150 nan 0.000 0.457 384 S N -1.990 113.789 115.700 0.132 0.000 2.607 384 S HA 0.340 4.805 4.470 -0.008 0.000 0.224 384 S C 1.445 176.212 174.600 0.279 0.000 0.969 384 S CA 1.040 59.352 58.200 0.186 0.000 0.927 384 S CB -0.430 62.941 63.200 0.285 0.000 0.772 384 S HN 1.927 nan 8.310 nan 0.000 0.533 385 G N 1.313 110.257 108.800 0.241 0.000 2.159 385 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.256 385 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.256 385 G C 0.065 175.151 174.900 0.310 0.000 0.977 385 G CA 0.066 45.329 45.100 0.271 0.000 0.652 385 G HN 0.699 nan 8.290 nan 0.000 0.531 386 R N 0.283 120.932 120.500 0.248 0.000 2.442 386 R HA 0.506 4.841 4.340 -0.008 0.000 0.291 386 R C 0.470 176.786 176.300 0.026 0.000 1.069 386 R CA 0.419 56.527 56.100 0.014 0.000 1.022 386 R CB 0.750 30.942 30.300 -0.181 0.000 0.976 386 R HN 0.738 nan 8.270 nan 0.000 0.443 387 V N 1.528 121.453 119.914 0.018 0.000 2.823 387 V HA 0.453 4.568 4.120 -0.008 0.000 0.312 387 V C -0.826 175.300 176.094 0.053 0.000 1.072 387 V CA -1.222 61.084 62.300 0.010 0.000 0.937 387 V CB 2.010 33.793 31.823 -0.066 0.000 1.013 387 V HN 0.747 nan 8.190 nan 0.000 0.430 388 N N 2.619 121.328 118.700 0.015 0.000 2.485 388 N HA 0.242 4.977 4.740 -0.008 0.000 0.243 388 N C 0.902 176.297 175.510 -0.192 0.000 0.987 388 N CA 0.137 53.150 53.050 -0.063 0.000 0.940 388 N CB 1.753 40.235 38.487 -0.008 0.000 1.122 388 N HN 0.984 nan 8.380 nan 0.000 0.509 389 V N 2.488 122.261 119.914 -0.234 0.000 2.688 389 V HA -0.105 4.010 4.120 -0.008 0.000 0.256 389 V C 1.859 177.827 176.094 -0.210 0.000 1.084 389 V CA 1.936 64.090 62.300 -0.244 0.000 1.103 389 V CB -1.101 30.602 31.823 -0.200 0.000 0.688 389 V HN 0.555 nan 8.190 nan 0.000 0.480 390 A N 0.957 123.646 122.820 -0.219 0.000 2.172 390 A HA 0.212 4.527 4.320 -0.008 0.000 0.216 390 A C 2.181 179.609 177.584 -0.259 0.000 1.154 390 A CA 1.224 53.110 52.037 -0.251 0.000 0.701 390 A CB -1.030 17.792 19.000 -0.297 0.000 0.789 390 A HN 0.754 nan 8.150 nan 0.000 0.465 391 G N -1.149 107.523 108.800 -0.215 0.000 2.813 391 G HA2 0.279 4.234 3.960 -0.008 0.000 0.209 391 G HA3 0.279 4.234 3.960 -0.008 0.000 0.209 391 G C 0.571 175.373 174.900 -0.162 0.000 1.150 391 G CA -0.174 44.813 45.100 -0.188 0.000 0.785 391 G HN 0.467 nan 8.290 nan 0.000 0.535 392 M N 1.412 120.909 119.600 -0.171 0.000 2.314 392 M HA 0.461 4.936 4.480 -0.008 0.000 0.342 392 M C 0.074 176.315 176.300 -0.098 0.000 1.171 392 M CA -0.239 54.979 55.300 -0.137 0.000 1.098 392 M CB 2.016 34.512 32.600 -0.174 0.000 1.559 392 M HN 0.069 nan 8.290 nan 0.000 0.459 393 T N -1.473 113.044 114.554 -0.060 0.000 2.903 393 T HA 0.493 4.838 4.350 -0.008 0.000 0.299 393 T C -2.566 172.124 174.700 -0.017 0.000 1.093 393 T CA -1.794 60.282 62.100 -0.040 0.000 1.002 393 T CB 1.795 70.641 68.868 -0.037 0.000 1.127 393 T HN 0.305 nan 8.240 nan 0.000 0.488 394 P HA -0.033 nan 4.420 nan 0.000 0.219 394 P C 0.784 178.086 177.300 0.003 0.000 1.146 394 P CA 0.982 64.082 63.100 0.000 0.000 0.808 394 P CB 0.076 31.776 31.700 0.000 0.000 0.779 395 D N -0.785 119.615 120.400 0.001 0.000 2.162 395 D HA -0.088 4.547 4.640 -0.008 0.000 0.203 395 D C 1.430 177.737 176.300 0.010 0.000 0.967 395 D CA 1.093 55.096 54.000 0.006 0.000 0.840 395 D CB -0.570 40.233 40.800 0.005 0.000 0.972 395 D HN 0.301 nan 8.370 nan 0.000 0.482 396 N N -0.188 118.516 118.700 0.007 0.000 2.280 396 N HA -0.025 4.710 4.740 -0.008 0.000 0.192 396 N C 1.440 176.961 175.510 0.019 0.000 1.109 396 N CA 0.095 53.154 53.050 0.016 0.000 0.855 396 N CB -0.207 38.289 38.487 0.014 0.000 0.974 396 N HN -0.046 nan 8.380 nan 0.000 0.482 397 M N 1.239 120.850 119.600 0.018 0.000 2.065 397 M HA 0.031 4.506 4.480 -0.008 0.000 0.259 397 M C 1.952 178.270 176.300 0.031 0.000 1.069 397 M CA 1.608 56.930 55.300 0.036 0.000 1.110 397 M CB -0.838 31.785 32.600 0.037 0.000 1.328 397 M HN 0.296 nan 8.290 nan 0.000 0.405 398 A N 0.485 123.314 122.820 0.016 0.000 1.851 398 A HA -0.129 4.186 4.320 -0.008 0.000 0.216 398 A C -0.229 177.358 177.584 0.006 0.000 1.195 398 A CA 2.042 54.081 52.037 0.005 0.000 0.622 398 A CB -2.447 16.556 19.000 0.005 0.000 0.831 398 A HN 0.477 nan 8.150 nan 0.000 0.444 399 P HA -0.152 nan 4.420 nan 0.000 0.215 399 P C 1.723 179.032 177.300 0.015 0.000 1.153 399 P CA 1.208 64.327 63.100 0.032 0.000 0.853 399 P CB -0.233 31.500 31.700 0.055 0.000 0.788 400 L N 0.044 121.281 121.223 0.023 0.000 2.017 400 L HA -0.146 4.189 4.340 -0.008 0.000 0.208 400 L C 2.286 179.153 176.870 -0.005 0.000 1.073 400 L CA 2.025 56.878 54.840 0.022 0.000 0.745 400 L CB -1.455 40.630 42.059 0.044 0.000 0.894 400 L HN -0.049 nan 8.230 nan 0.000 0.432 401 C N -0.387 118.911 119.300 -0.004 0.000 2.440 401 C HA -0.082 4.373 4.460 -0.008 0.000 0.278 401 C C 2.615 177.532 174.990 -0.121 0.000 1.295 401 C CA 0.797 59.770 59.018 -0.075 0.000 1.738 401 C CB -0.921 26.751 27.740 -0.112 0.000 1.987 401 C HN 0.622 nan 8.230 nan 0.000 0.492 402 E N 0.819 120.962 120.200 -0.096 0.000 2.110 402 E HA -0.123 4.222 4.350 -0.008 0.000 0.193 402 E C 2.254 178.721 176.600 -0.222 0.000 0.988 402 E CA 1.242 57.579 56.400 -0.106 0.000 0.804 402 E CB -0.129 29.546 29.700 -0.043 0.000 0.745 402 E HN 0.640 nan 8.360 nan 0.000 0.458 403 A N 0.479 123.104 122.820 -0.325 0.000 1.898 403 A HA -0.149 4.166 4.320 -0.008 0.000 0.216 403 A C 2.123 179.334 177.584 -0.622 0.000 1.181 403 A CA 1.021 52.574 52.037 -0.806 0.000 0.620 403 A CB -0.507 18.105 19.000 -0.647 0.000 0.819 403 A HN 0.209 nan 8.150 nan 0.000 0.442 404 I N -0.322 120.069 120.570 -0.299 0.000 2.226 404 I HA -0.164 4.001 4.170 -0.008 0.000 0.245 404 I C 1.273 177.309 176.117 -0.135 0.000 1.100 404 I CA 0.413 61.613 61.300 -0.168 0.000 1.374 404 I CB -0.341 37.602 38.000 -0.096 0.000 1.057 404 I HN 0.089 nan 8.210 nan 0.000 0.413 408 V N -1.219 118.676 119.914 -0.032 0.000 3.605 408 V HA 0.498 4.613 4.120 -0.008 0.000 0.284 408 V C 0.817 176.945 176.094 0.057 0.000 1.386 408 V CA -0.055 62.270 62.300 0.040 0.000 1.053 408 V CB -0.597 31.252 31.823 0.042 0.000 0.857 408 V HN 0.315 nan 8.190 nan 0.000 0.436 409 L N 0.000 121.255 121.223 0.053 0.000 2.949 409 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 409 L CA 0.000 54.887 54.840 0.078 0.000 0.813 409 L CB 0.000 42.117 42.059 0.097 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502