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 1arg_1_B 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 PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN 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 0.000 176.220 176.300 -0.134 0.000 1.140 5 M CA 0.000 55.112 55.300 -0.314 0.000 0.988 5 M CB 0.000 32.255 32.600 -0.574 0.000 1.302 6 F N 0.895 120.844 119.950 -0.001 0.000 2.695 6 F HA 0.418 4.942 4.527 -0.006 0.000 0.303 6 F C 1.461 177.261 175.800 -0.001 0.000 1.091 6 F CA 0.245 58.245 58.000 -0.001 0.000 1.300 6 F CB -0.633 38.367 39.000 -0.000 0.000 1.071 6 F HN 0.137 nan 8.300 nan 0.000 0.578 7 E N 0.648 120.923 120.200 0.125 0.000 2.147 7 E HA -0.219 4.127 4.350 -0.006 0.000 0.199 7 E C 1.423 178.064 176.600 0.069 0.000 1.005 7 E CA 1.583 58.029 56.400 0.077 0.000 0.810 7 E CB -0.338 29.380 29.700 0.031 0.000 0.736 7 E HN 0.220 nan 8.360 nan 0.000 0.460 8 N N 0.142 118.884 118.700 0.070 0.000 2.412 8 N HA 0.067 4.804 4.740 -0.006 0.000 0.184 8 N C -0.027 175.515 175.510 0.053 0.000 1.101 8 N CA 0.175 53.255 53.050 0.051 0.000 0.881 8 N CB 0.157 38.667 38.487 0.039 0.000 0.969 8 N HN 0.182 nan 8.380 nan 0.000 0.459 9 I N 1.102 121.719 120.570 0.078 0.000 2.741 9 I HA -0.101 4.066 4.170 -0.006 0.000 0.288 9 I C 0.999 177.130 176.117 0.024 0.000 1.192 9 I CA 0.617 61.947 61.300 0.051 0.000 1.426 9 I CB 0.349 38.374 38.000 0.042 0.000 1.367 9 I HN -0.135 nan 8.210 nan 0.000 0.563 10 T N 5.838 120.399 114.554 0.012 0.000 2.909 10 T HA 0.540 4.886 4.350 -0.006 0.000 0.286 10 T C 0.103 174.799 174.700 -0.007 0.000 1.002 10 T CA -0.699 61.403 62.100 0.004 0.000 1.074 10 T CB 0.747 69.617 68.868 0.002 0.000 0.984 10 T HN 0.672 nan 8.240 nan 0.000 0.495 11 A N 3.148 125.963 122.820 -0.008 0.000 2.488 11 A HA 0.596 4.913 4.320 -0.006 0.000 0.249 11 A C 0.734 178.308 177.584 -0.016 0.000 1.083 11 A CA -0.246 51.783 52.037 -0.014 0.000 0.768 11 A CB -0.351 18.643 19.000 -0.009 0.000 1.017 11 A HN 1.129 nan 8.150 nan 0.000 0.496 12 A N 4.426 127.233 122.820 -0.022 0.000 2.425 12 A HA 0.577 4.893 4.320 -0.006 0.000 0.249 12 A C -1.579 175.993 177.584 -0.020 0.000 1.084 12 A CA -1.050 50.972 52.037 -0.024 0.000 0.781 12 A CB -0.594 18.387 19.000 -0.032 0.000 1.019 12 A HN 0.781 nan 8.150 nan 0.000 0.490 13 P HA 0.396 nan 4.420 nan 0.000 0.271 13 P C -0.046 177.243 177.300 -0.018 0.000 1.218 13 P CA -0.045 63.045 63.100 -0.017 0.000 0.780 13 P CB 0.599 32.287 31.700 -0.020 0.000 0.901 14 A N 1.615 124.429 122.820 -0.009 0.000 2.366 14 A HA 0.097 4.413 4.320 -0.006 0.000 0.249 14 A C 0.465 178.041 177.584 -0.013 0.000 1.084 14 A CA -0.389 51.645 52.037 -0.006 0.000 0.794 14 A CB -0.150 18.855 19.000 0.009 0.000 1.034 14 A HN 0.677 nan 8.150 nan 0.000 0.491 15 D N 1.327 121.718 120.400 -0.015 0.000 2.458 15 D HA 0.087 4.724 4.640 -0.006 0.000 0.243 15 D C -1.316 174.978 176.300 -0.010 0.000 1.146 15 D CA -1.126 52.858 54.000 -0.027 0.000 0.877 15 D CB 0.970 41.756 40.800 -0.024 0.000 1.176 15 D HN 0.200 nan 8.370 nan 0.000 0.461 16 P HA -0.061 nan 4.420 nan 0.000 0.222 16 P C 1.326 178.636 177.300 0.018 0.000 1.147 16 P CA 0.855 63.952 63.100 -0.005 0.000 0.790 16 P CB 0.582 32.267 31.700 -0.025 0.000 0.780 17 I N -1.903 118.678 120.570 0.018 0.000 2.962 17 I HA -0.034 4.132 4.170 -0.006 0.000 0.246 17 I C 2.063 178.214 176.117 0.057 0.000 1.091 17 I CA 0.140 61.471 61.300 0.051 0.000 1.469 17 I CB -0.522 37.533 38.000 0.091 0.000 1.324 17 I HN -0.247 nan 8.210 nan 0.000 0.461 18 L N 1.117 122.369 121.223 0.049 0.000 2.127 18 L HA -0.113 4.223 4.340 -0.006 0.000 0.211 18 L C 2.362 179.257 176.870 0.042 0.000 1.089 18 L CA 1.965 56.831 54.840 0.044 0.000 0.757 18 L CB -1.296 40.784 42.059 0.035 0.000 0.899 18 L HN 0.282 nan 8.230 nan 0.000 0.434 19 G N -1.715 107.110 108.800 0.042 0.000 2.448 19 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.218 19 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.218 19 G C 1.549 176.502 174.900 0.087 0.000 1.135 19 G CA 0.167 45.297 45.100 0.051 0.000 0.784 19 G HN 0.251 nan 8.290 nan 0.000 0.543 20 L N 1.268 122.556 121.223 0.108 0.000 2.131 20 L HA 0.133 4.470 4.340 -0.006 0.000 0.210 20 L C 3.102 180.075 176.870 0.170 0.000 1.092 20 L CA 1.420 56.371 54.840 0.184 0.000 0.759 20 L CB -0.695 41.469 42.059 0.174 0.000 0.903 20 L HN 0.268 nan 8.230 nan 0.000 0.435 21 A N -1.110 121.767 122.820 0.095 0.000 1.933 21 A HA -0.209 4.107 4.320 -0.006 0.000 0.218 21 A C 2.056 179.702 177.584 0.103 0.000 1.175 21 A CA 1.821 53.903 52.037 0.075 0.000 0.628 21 A CB -0.521 18.498 19.000 0.031 0.000 0.814 21 A HN 0.399 nan 8.150 nan 0.000 0.444 22 D N 0.087 120.537 120.400 0.083 0.000 2.084 22 D HA -0.097 4.539 4.640 -0.006 0.000 0.196 22 D C 2.082 178.423 176.300 0.069 0.000 0.985 22 D CA 0.987 55.025 54.000 0.063 0.000 0.826 22 D CB -0.334 40.494 40.800 0.046 0.000 0.978 22 D HN 0.408 nan 8.370 nan 0.000 0.456 23 L N -0.030 121.265 121.223 0.120 0.000 1.990 23 L HA -0.219 4.117 4.340 -0.006 0.000 0.213 23 L C 2.506 179.415 176.870 0.064 0.000 1.072 23 L CA 1.212 56.150 54.840 0.163 0.000 0.755 23 L CB -0.652 41.611 42.059 0.339 0.000 0.889 23 L HN 0.020 nan 8.230 nan 0.000 0.432 24 F N 1.023 120.855 119.950 -0.197 0.000 2.120 24 F HA -0.215 4.308 4.527 -0.006 0.000 0.300 24 F C 2.056 177.679 175.800 -0.294 0.000 1.095 24 F CA 1.415 59.062 58.000 -0.588 0.000 1.249 24 F CB -0.125 38.502 39.000 -0.621 0.000 0.995 24 F HN -0.125 nan 8.300 nan 0.000 0.480 25 R N -0.235 120.223 120.500 -0.070 0.000 3.907 25 R HA 0.332 4.668 4.340 -0.006 0.000 0.241 25 R C 0.271 176.501 176.300 -0.116 0.000 1.784 25 R CA 0.599 56.645 56.100 -0.089 0.000 1.509 25 R CB -0.348 29.968 30.300 0.027 0.000 1.275 25 R HN 0.332 nan 8.270 nan 0.000 0.642 26 A N -0.365 122.347 122.820 -0.180 0.000 2.691 26 A HA -0.003 4.313 4.320 -0.006 0.000 0.185 26 A C -0.601 176.916 177.584 -0.112 0.000 1.435 26 A CA -0.487 51.487 52.037 -0.105 0.000 1.075 26 A CB 0.366 19.342 19.000 -0.041 0.000 1.297 26 A HN 0.362 nan 8.150 nan 0.000 0.502 27 D N 0.463 120.754 120.400 -0.182 0.000 2.198 27 D HA 0.244 4.880 4.640 -0.006 0.000 0.245 27 D C -0.411 175.794 176.300 -0.159 0.000 1.079 27 D CA -0.287 53.639 54.000 -0.124 0.000 0.854 27 D CB 1.232 42.006 40.800 -0.044 0.000 1.148 27 D HN 0.058 nan 8.370 nan 0.000 0.456 28 E N 1.602 121.744 120.200 -0.097 0.000 2.463 28 E HA 0.008 4.355 4.350 -0.006 0.000 0.191 28 E C 0.285 176.840 176.600 -0.075 0.000 1.083 28 E CA -0.063 56.284 56.400 -0.088 0.000 0.872 28 E CB 0.130 29.793 29.700 -0.062 0.000 0.966 28 E HN 0.401 nan 8.360 nan 0.000 0.491 29 R N 1.645 122.100 120.500 -0.075 0.000 2.590 29 R HA 0.033 4.369 4.340 -0.006 0.000 0.274 29 R C -1.257 175.013 176.300 -0.050 0.000 1.061 29 R CA -0.996 55.078 56.100 -0.044 0.000 1.081 29 R CB 0.032 30.326 30.300 -0.011 0.000 0.984 29 R HN -0.059 nan 8.270 nan 0.000 0.448 30 P HA -0.105 nan 4.420 nan 0.000 0.214 30 P C 0.802 178.106 177.300 0.006 0.000 1.162 30 P CA 1.267 64.360 63.100 -0.012 0.000 0.879 30 P CB 0.128 31.827 31.700 -0.001 0.000 0.786 31 G N 0.521 109.339 108.800 0.031 0.000 3.814 31 G HA2 0.123 4.079 3.960 -0.006 0.000 0.293 31 G HA3 0.123 4.079 3.960 -0.006 0.000 0.293 31 G C 0.203 175.163 174.900 0.100 0.000 1.243 31 G CA -0.474 44.661 45.100 0.058 0.000 1.053 31 G HN 0.344 nan 8.290 nan 0.000 0.562 32 K N 0.123 120.578 120.400 0.092 0.000 2.414 32 K HA 0.306 4.622 4.320 -0.006 0.000 0.272 32 K C -0.700 176.094 176.600 0.323 0.000 0.993 32 K CA 0.121 56.521 56.287 0.187 0.000 0.964 32 K CB 1.103 33.601 32.500 -0.003 0.000 0.925 32 K HN 0.053 nan 8.250 nan 0.000 0.487 33 I N 1.984 122.802 120.570 0.413 0.000 2.439 33 I HA 0.083 4.250 4.170 -0.006 0.000 0.285 33 I C -0.770 175.462 176.117 0.192 0.000 1.021 33 I CA -1.053 60.407 61.300 0.267 0.000 1.091 33 I CB 1.696 39.786 38.000 0.150 0.000 1.242 33 I HN 0.669 nan 8.210 nan 0.000 0.439 34 N N 7.660 126.217 118.700 -0.240 0.000 2.406 34 N HA 0.330 5.067 4.740 -0.006 0.000 0.251 34 N C -0.311 175.038 175.510 -0.269 0.000 1.069 34 N CA -0.089 52.593 53.050 -0.613 0.000 0.947 34 N CB 0.755 38.295 38.487 -1.578 0.000 1.111 34 N HN 0.616 nan 8.380 nan 0.000 0.497 35 L N 2.401 123.569 121.223 -0.091 0.000 3.066 35 L HA 0.408 4.744 4.340 -0.006 0.000 0.265 35 L C 1.582 178.458 176.870 0.009 0.000 1.232 35 L CA -0.456 54.353 54.840 -0.052 0.000 1.031 35 L CB 0.461 42.499 42.059 -0.034 0.000 1.379 35 L HN 0.557 nan 8.230 nan 0.000 0.563 36 G N 0.750 109.543 108.800 -0.011 0.000 2.561 36 G HA2 0.021 3.977 3.960 -0.006 0.000 0.208 36 G HA3 0.021 3.977 3.960 -0.006 0.000 0.208 36 G C 0.562 175.505 174.900 0.071 0.000 1.510 36 G CA -0.313 44.811 45.100 0.040 0.000 0.941 36 G HN 0.126 nan 8.290 nan 0.000 0.478 37 I N 1.863 122.454 120.570 0.036 0.000 2.932 37 I HA 0.235 4.401 4.170 -0.006 0.000 0.295 37 I C 1.248 177.449 176.117 0.140 0.000 1.227 37 I CA 0.178 61.524 61.300 0.077 0.000 1.429 37 I CB 0.744 38.754 38.000 0.016 0.000 1.339 37 I HN 0.239 nan 8.210 nan 0.000 0.589 38 G N 7.761 116.723 108.800 0.271 0.000 3.008 38 G HA2 0.390 4.346 3.960 -0.006 0.000 0.272 38 G HA3 0.390 4.346 3.960 -0.006 0.000 0.272 38 G C -0.387 174.538 174.900 0.041 0.000 0.764 38 G CA 0.019 45.280 45.100 0.268 0.000 2.029 38 G HN 0.629 nan 8.290 nan 0.000 0.587 39 V N 0.150 120.016 119.914 -0.081 0.000 2.735 39 V HA 0.688 4.805 4.120 -0.006 0.000 0.310 39 V C -0.691 175.383 176.094 -0.035 0.000 1.061 39 V CA -1.903 60.287 62.300 -0.184 0.000 0.913 39 V CB 1.566 33.035 31.823 -0.589 0.000 1.005 39 V HN 0.336 nan 8.190 nan 0.000 0.428 40 Y N 3.757 124.077 120.300 0.033 0.000 2.411 40 Y HA 0.591 5.137 4.550 -0.007 0.000 0.333 40 Y C 0.184 176.099 175.900 0.026 0.000 1.186 40 Y CA 0.397 58.536 58.100 0.066 0.000 1.381 40 Y CB 0.983 39.568 38.460 0.209 0.000 1.273 40 Y HN 0.864 nan 8.280 nan 0.000 0.546 41 K N 4.134 124.014 120.400 -0.866 0.000 2.371 41 K HA 0.273 4.589 4.320 -0.006 0.000 0.251 41 K C -1.219 174.858 176.600 -0.871 0.000 0.934 41 K CA -0.827 55.089 56.287 -0.618 0.000 0.798 41 K CB 1.144 33.434 32.500 -0.352 0.000 1.204 41 K HN 0.732 nan 8.250 nan 0.000 0.427 42 D N 0.694 120.861 120.400 -0.388 0.000 2.466 42 D HA 0.083 4.719 4.640 -0.006 0.000 0.262 42 D C 0.334 176.557 176.300 -0.130 0.000 1.177 42 D CA -0.374 53.511 54.000 -0.192 0.000 1.035 42 D CB 0.536 41.354 40.800 0.031 0.000 1.105 42 D HN 0.435 nan 8.370 nan 0.000 0.551 43 E N -1.102 119.066 120.200 -0.053 0.000 2.284 43 E HA -0.169 4.178 4.350 -0.006 0.000 0.200 43 E C 1.557 178.135 176.600 -0.037 0.000 1.008 43 E CA 2.040 58.417 56.400 -0.038 0.000 0.829 43 E CB -0.828 28.866 29.700 -0.010 0.000 0.744 43 E HN 0.685 nan 8.360 nan 0.000 0.491 44 T N -3.696 110.839 114.554 -0.033 0.000 3.086 44 T HA 0.381 4.727 4.350 -0.006 0.000 0.250 44 T C 1.439 176.118 174.700 -0.035 0.000 1.074 44 T CA 0.145 62.231 62.100 -0.023 0.000 0.988 44 T CB 0.308 69.171 68.868 -0.008 0.000 0.988 44 T HN 0.336 nan 8.240 nan 0.000 0.530 45 G N 0.739 109.499 108.800 -0.067 0.000 2.132 45 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.228 45 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.228 45 G C -0.208 174.649 174.900 -0.072 0.000 1.000 45 G CA 0.174 45.227 45.100 -0.078 0.000 0.693 45 G HN 0.785 nan 8.290 nan 0.000 0.515 46 K N -0.164 120.199 120.400 -0.062 0.000 2.395 46 K HA 0.819 5.135 4.320 -0.006 0.000 0.245 46 K C -0.134 176.457 176.600 -0.016 0.000 1.017 46 K CA -0.491 55.776 56.287 -0.032 0.000 0.852 46 K CB 1.284 33.783 32.500 -0.001 0.000 1.311 46 K HN -0.001 nan 8.250 nan 0.000 0.452 47 T N 3.903 118.474 114.554 0.027 0.000 3.254 47 T HA 0.374 4.720 4.350 -0.006 0.000 0.385 47 T C -2.353 172.434 174.700 0.144 0.000 1.528 47 T CA -1.228 60.939 62.100 0.112 0.000 1.212 47 T CB 0.510 69.419 68.868 0.068 0.000 1.145 47 T HN 0.398 nan 8.240 nan 0.000 0.631 48 P HA 0.326 nan 4.420 nan 0.000 0.274 48 P C -0.207 177.187 177.300 0.157 0.000 1.237 48 P CA -0.517 62.663 63.100 0.133 0.000 0.793 48 P CB 0.771 32.543 31.700 0.120 0.000 0.977 49 V N 2.565 122.554 119.914 0.125 0.000 2.555 49 V HA -0.018 4.098 4.120 -0.006 0.000 0.286 49 V C 1.070 177.231 176.094 0.113 0.000 1.044 49 V CA -0.372 62.003 62.300 0.126 0.000 1.026 49 V CB 0.137 32.023 31.823 0.105 0.000 0.981 49 V HN 0.380 nan 8.190 nan 0.000 0.480 50 L N 4.606 125.899 121.223 0.116 0.000 2.499 50 L HA 0.043 4.379 4.340 -0.006 0.000 0.281 50 L C 1.948 178.867 176.870 0.082 0.000 1.234 50 L CA 1.370 56.268 54.840 0.096 0.000 0.839 50 L CB 0.653 42.777 42.059 0.107 0.000 1.104 50 L HN 0.956 nan 8.230 nan 0.000 0.500 51 T N -1.349 113.243 114.554 0.063 0.000 2.737 51 T HA -0.150 4.197 4.350 -0.006 0.000 0.265 51 T C 1.881 176.615 174.700 0.058 0.000 1.038 51 T CA 1.490 63.622 62.100 0.054 0.000 1.144 51 T CB -0.241 68.650 68.868 0.038 0.000 0.866 51 T HN 0.737 nan 8.240 nan 0.000 0.434 52 S N 1.152 116.894 115.700 0.070 0.000 2.387 52 S HA -0.104 4.363 4.470 -0.006 0.000 0.230 52 S C 2.068 176.710 174.600 0.069 0.000 1.035 52 S CA 1.421 59.668 58.200 0.077 0.000 1.014 52 S CB -1.210 62.070 63.200 0.133 0.000 0.836 52 S HN 0.413 nan 8.310 nan 0.000 0.466 53 V N 2.344 122.309 119.914 0.086 0.000 2.261 53 V HA -0.135 3.981 4.120 -0.006 0.000 0.246 53 V C 2.842 178.973 176.094 0.063 0.000 1.047 53 V CA 1.810 64.155 62.300 0.075 0.000 1.015 53 V CB -0.612 31.272 31.823 0.102 0.000 0.642 53 V HN 0.392 nan 8.190 nan 0.000 0.446 54 K N 0.072 120.514 120.400 0.071 0.000 2.103 54 K HA -0.168 4.149 4.320 -0.006 0.000 0.207 54 K C 2.172 178.810 176.600 0.064 0.000 1.048 54 K CA 1.191 57.520 56.287 0.070 0.000 0.930 54 K CB -0.345 32.193 32.500 0.062 0.000 0.716 54 K HN 0.359 nan 8.250 nan 0.000 0.444 55 K N 0.333 120.766 120.400 0.056 0.000 2.025 55 K HA -0.052 4.264 4.320 -0.006 0.000 0.207 55 K C 2.149 178.787 176.600 0.064 0.000 1.049 55 K CA 1.218 57.536 56.287 0.053 0.000 0.933 55 K CB -0.328 32.193 32.500 0.036 0.000 0.714 55 K HN 0.111 nan 8.250 nan 0.000 0.438 56 A N 1.602 124.445 122.820 0.039 0.000 1.933 56 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 56 A C 2.004 179.639 177.584 0.085 0.000 1.175 56 A CA 1.448 53.504 52.037 0.031 0.000 0.628 56 A CB -0.362 18.615 19.000 -0.038 0.000 0.814 56 A HN 0.377 nan 8.150 nan 0.000 0.444 57 E N -0.815 119.424 120.200 0.064 0.000 2.153 57 E HA -0.224 4.122 4.350 -0.006 0.000 0.194 57 E C 2.195 178.859 176.600 0.108 0.000 0.988 57 E CA 1.157 57.614 56.400 0.095 0.000 0.811 57 E CB -0.105 29.678 29.700 0.139 0.000 0.746 57 E HN 0.766 nan 8.360 nan 0.000 0.466 58 Q N -0.258 119.603 119.800 0.102 0.000 2.083 58 Q HA -0.177 4.159 4.340 -0.006 0.000 0.198 58 Q C 1.960 178.014 176.000 0.091 0.000 0.969 58 Q CA 0.999 56.852 55.803 0.084 0.000 0.838 58 Q CB -0.067 28.716 28.738 0.076 0.000 0.900 58 Q HN 0.331 nan 8.270 nan 0.000 0.436 59 Y N 0.503 120.803 120.300 0.000 0.000 2.165 59 Y HA -0.287 4.260 4.550 -0.005 0.000 0.286 59 Y C 1.738 177.632 175.900 -0.010 0.000 1.155 59 Y CA 1.228 59.323 58.100 -0.008 0.000 1.164 59 Y CB -0.198 38.252 38.460 -0.017 0.000 0.978 59 Y HN 0.133 nan 8.280 nan 0.000 0.513 60 L N 0.208 121.457 121.223 0.043 0.000 2.017 60 L HA -0.243 4.093 4.340 -0.006 0.000 0.208 60 L C 2.537 179.353 176.870 -0.090 0.000 1.073 60 L CA 1.517 56.330 54.840 -0.044 0.000 0.745 60 L CB -1.419 40.666 42.059 0.043 0.000 0.894 60 L HN 0.425 nan 8.230 nan 0.000 0.432 61 L N -0.785 120.419 121.223 -0.032 0.000 2.042 61 L HA -0.263 4.073 4.340 -0.006 0.000 0.210 61 L C 2.359 179.184 176.870 -0.075 0.000 1.076 61 L CA 1.668 56.491 54.840 -0.030 0.000 0.749 61 L CB -0.126 41.933 42.059 0.000 0.000 0.893 61 L HN 0.428 nan 8.230 nan 0.000 0.432 62 E N -0.619 119.513 120.200 -0.114 0.000 2.158 62 E HA -0.147 4.200 4.350 -0.006 0.000 0.191 62 E C 1.517 177.999 176.600 -0.198 0.000 0.982 62 E CA 1.231 57.551 56.400 -0.133 0.000 0.823 62 E CB 0.095 29.720 29.700 -0.124 0.000 0.766 62 E HN 0.598 nan 8.360 nan 0.000 0.468 63 N N 0.003 118.505 118.700 -0.330 0.000 2.388 63 N HA 0.023 4.759 4.740 -0.006 0.000 0.176 63 N C 0.294 175.675 175.510 -0.215 0.000 1.062 63 N CA 0.029 52.864 53.050 -0.358 0.000 0.895 63 N CB 0.515 38.572 38.487 -0.717 0.000 1.018 63 N HN 0.027 nan 8.380 nan 0.000 0.456 67 T N 0.415 114.945 114.554 -0.040 0.000 2.853 67 T HA 0.591 4.937 4.350 -0.006 0.000 0.311 67 T C -1.395 173.276 174.700 -0.047 0.000 1.307 67 T CA -0.588 61.487 62.100 -0.042 0.000 1.019 67 T CB 2.188 71.035 68.868 -0.034 0.000 1.264 67 T HN 0.118 nan 8.240 nan 0.000 0.497 68 K N 1.645 122.006 120.400 -0.065 0.000 2.478 68 K HA 0.262 4.578 4.320 -0.006 0.000 0.205 68 K C 0.247 176.769 176.600 -0.130 0.000 1.033 68 K CA -0.453 55.785 56.287 -0.082 0.000 1.091 68 K CB 0.287 32.738 32.500 -0.082 0.000 0.844 68 K HN 0.358 nan 8.250 nan 0.000 0.507 69 N N 1.011 119.648 118.700 -0.106 0.000 2.407 69 N HA -0.099 4.638 4.740 -0.006 0.000 0.250 69 N C -0.635 174.838 175.510 -0.063 0.000 1.236 69 N CA 0.277 53.257 53.050 -0.118 0.000 0.879 69 N CB 0.277 38.745 38.487 -0.032 0.000 1.088 69 N HN -0.053 nan 8.380 nan 0.000 0.450 70 Y N 1.793 122.093 120.300 0.001 0.000 2.987 70 Y HA -0.111 4.435 4.550 -0.006 0.000 0.339 70 Y C 0.947 176.849 175.900 0.003 0.000 1.272 70 Y CA 0.530 58.632 58.100 0.003 0.000 1.562 70 Y CB 0.028 38.491 38.460 0.006 0.000 1.253 70 Y HN 0.291 nan 8.280 nan 0.000 0.604 71 L N 2.479 123.811 121.223 0.182 0.000 2.454 71 L HA 0.458 4.794 4.340 -0.006 0.000 0.256 71 L C 1.271 178.200 176.870 0.099 0.000 1.136 71 L CA -0.608 54.292 54.840 0.101 0.000 0.804 71 L CB 0.319 42.412 42.059 0.056 0.000 1.181 71 L HN 0.801 nan 8.230 nan 0.000 0.469 72 G N -0.143 108.698 108.800 0.068 0.000 2.667 72 G HA2 0.223 4.179 3.960 -0.006 0.000 0.250 72 G HA3 0.223 4.179 3.960 -0.006 0.000 0.250 72 G C 0.905 175.831 174.900 0.044 0.000 1.212 72 G CA -0.453 44.677 45.100 0.051 0.000 0.874 72 G HN 0.653 nan 8.290 nan 0.000 0.561 73 I N 0.259 120.835 120.570 0.011 0.000 2.264 73 I HA -0.167 3.999 4.170 -0.006 0.000 0.248 73 I C 1.991 178.128 176.117 0.034 0.000 1.111 73 I CA 1.609 62.900 61.300 -0.014 0.000 1.382 73 I CB -0.045 37.905 38.000 -0.084 0.000 1.060 73 I HN 0.581 nan 8.210 nan 0.000 0.418 74 D N 0.237 120.685 120.400 0.080 0.000 2.339 74 D HA 0.179 4.815 4.640 -0.006 0.000 0.217 74 D C 1.083 177.475 176.300 0.154 0.000 1.050 74 D CA 0.756 54.857 54.000 0.168 0.000 0.856 74 D CB -0.192 40.809 40.800 0.336 0.000 0.922 74 D HN 0.361 nan 8.370 nan 0.000 0.518 75 G N 0.869 109.724 108.800 0.091 0.000 2.542 75 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.235 75 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.235 75 G C -0.466 174.457 174.900 0.038 0.000 1.286 75 G CA -0.306 44.810 45.100 0.027 0.000 0.904 75 G HN 0.305 nan 8.290 nan 0.000 0.577 76 I N 2.800 123.365 120.570 -0.008 0.000 2.396 76 I HA 0.233 4.399 4.170 -0.006 0.000 0.289 76 I C -0.964 175.227 176.117 0.123 0.000 1.056 76 I CA -1.659 59.663 61.300 0.036 0.000 1.365 76 I CB 1.574 39.565 38.000 -0.014 0.000 1.407 76 I HN 0.290 nan 8.210 nan 0.000 0.509 77 P HA -0.203 nan 4.420 nan 0.000 0.215 77 P C 1.387 178.735 177.300 0.079 0.000 1.157 77 P CA 1.112 64.263 63.100 0.085 0.000 0.868 77 P CB 0.302 32.035 31.700 0.054 0.000 0.788 78 E N -1.156 119.083 120.200 0.065 0.000 2.204 78 E HA -0.174 4.172 4.350 -0.006 0.000 0.195 78 E C 1.727 178.352 176.600 0.040 0.000 0.990 78 E CA 0.748 57.169 56.400 0.035 0.000 0.821 78 E CB -1.111 28.597 29.700 0.013 0.000 0.750 78 E HN 0.171 nan 8.360 nan 0.000 0.477 79 F N -0.236 119.668 119.950 -0.076 0.000 2.102 79 F HA -0.012 4.511 4.527 -0.006 0.000 0.298 79 F C 2.030 177.798 175.800 -0.052 0.000 1.105 79 F CA 2.031 59.967 58.000 -0.106 0.000 1.239 79 F CB -0.663 38.274 39.000 -0.105 0.000 0.991 79 F HN 0.088 nan 8.300 nan 0.000 0.474 80 G N 0.055 108.927 108.800 0.119 0.000 2.402 80 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.216 80 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.216 80 G C 1.848 176.708 174.900 -0.066 0.000 1.162 80 G CA 0.612 45.718 45.100 0.011 0.000 0.777 80 G HN 0.298 nan 8.290 nan 0.000 0.539 81 R N -0.652 119.827 120.500 -0.034 0.000 2.080 81 R HA -0.093 4.243 4.340 -0.006 0.000 0.236 81 R C 2.729 178.989 176.300 -0.067 0.000 1.137 81 R CA 1.564 57.643 56.100 -0.035 0.000 0.943 81 R CB -0.667 29.622 30.300 -0.019 0.000 0.846 81 R HN 0.393 nan 8.270 nan 0.000 0.431 82 C N -0.342 118.890 119.300 -0.112 0.000 2.413 82 C HA -0.101 4.355 4.460 -0.006 0.000 0.277 82 C C 2.639 177.534 174.990 -0.159 0.000 1.265 82 C CA 1.218 60.151 59.018 -0.142 0.000 1.752 82 C CB -0.885 26.734 27.740 -0.201 0.000 1.998 82 C HN 0.594 nan 8.230 nan 0.000 0.489 83 T N 0.489 114.900 114.554 -0.238 0.000 2.737 83 T HA -0.200 4.146 4.350 -0.006 0.000 0.265 83 T C 1.795 176.407 174.700 -0.147 0.000 1.038 83 T CA 1.360 63.338 62.100 -0.203 0.000 1.144 83 T CB -0.322 68.360 68.868 -0.310 0.000 0.866 83 T HN 0.657 nan 8.240 nan 0.000 0.434 84 Q N 0.831 120.583 119.800 -0.080 0.000 2.061 84 Q HA -0.152 4.185 4.340 -0.006 0.000 0.204 84 Q C 2.417 178.433 176.000 0.027 0.000 0.984 84 Q CA 1.370 57.187 55.803 0.024 0.000 0.846 84 Q CB -0.212 28.611 28.738 0.143 0.000 0.902 84 Q HN 0.642 nan 8.270 nan 0.000 0.421 85 E N 0.593 120.800 120.200 0.011 0.000 2.150 85 E HA -0.140 4.206 4.350 -0.006 0.000 0.193 85 E C 2.105 178.696 176.600 -0.016 0.000 0.985 85 E CA 0.587 57.000 56.400 0.022 0.000 0.814 85 E CB -0.056 29.652 29.700 0.013 0.000 0.752 85 E HN 0.342 nan 8.360 nan 0.000 0.466 86 L N 0.468 121.659 121.223 -0.053 0.000 2.056 86 L HA -0.191 4.145 4.340 -0.006 0.000 0.207 86 L C 2.290 179.090 176.870 -0.117 0.000 1.078 86 L CA 0.549 55.359 54.840 -0.050 0.000 0.749 86 L CB -0.098 41.942 42.059 -0.032 0.000 0.901 86 L HN 0.188 nan 8.230 nan 0.000 0.433 87 L N -1.226 119.844 121.223 -0.255 0.000 2.007 87 L HA -0.141 4.196 4.340 -0.006 0.000 0.205 87 L C 2.113 178.669 176.870 -0.524 0.000 1.073 87 L CA 1.987 56.539 54.840 -0.480 0.000 0.744 87 L CB -0.957 40.524 42.059 -0.963 0.000 0.898 87 L HN 0.096 nan 8.230 nan 0.000 0.435 88 F N -0.761 119.180 119.950 -0.016 0.000 2.619 88 F HA 0.491 5.014 4.527 -0.006 0.000 0.293 88 F C 1.351 177.139 175.800 -0.019 0.000 1.119 88 F CA 0.227 58.210 58.000 -0.029 0.000 1.445 88 F CB -0.614 38.365 39.000 -0.035 0.000 1.119 88 F HN 0.137 nan 8.300 nan 0.000 0.573 89 G N 0.882 109.754 108.800 0.120 0.000 2.629 89 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.686 89 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.686 89 G C -0.759 174.185 174.900 0.075 0.000 1.232 89 G CA -1.278 43.868 45.100 0.077 0.000 0.803 89 G HN 0.103 nan 8.290 nan 0.000 0.638 90 K N 0.299 120.726 120.400 0.045 0.000 2.401 90 K HA 0.458 4.774 4.320 -0.006 0.000 0.278 90 K C 1.343 177.963 176.600 0.033 0.000 1.018 90 K CA 0.999 57.307 56.287 0.035 0.000 0.981 90 K CB 0.814 33.327 32.500 0.022 0.000 0.933 90 K HN 2.255 nan 8.250 nan 0.000 0.477 91 G N 1.519 110.336 108.800 0.027 0.000 2.198 91 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.257 91 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.257 91 G C 0.121 175.030 174.900 0.016 0.000 1.042 91 G CA 0.484 45.594 45.100 0.017 0.000 0.791 91 G HN 0.569 nan 8.290 nan 0.000 0.502 92 S N -0.751 114.965 115.700 0.027 0.000 2.603 92 S HA 0.678 5.144 4.470 -0.006 0.000 0.268 92 S C 1.880 176.458 174.600 -0.036 0.000 1.317 92 S CA 0.617 58.820 58.200 0.005 0.000 1.012 92 S CB 1.117 64.334 63.200 0.029 0.000 0.926 92 S HN 1.596 nan 8.310 nan 0.000 0.539 93 A N 3.412 126.197 122.820 -0.058 0.000 1.969 93 A HA 0.039 4.355 4.320 -0.006 0.000 0.218 93 A C 1.973 179.494 177.584 -0.105 0.000 1.169 93 A CA 1.030 53.027 52.037 -0.067 0.000 0.635 93 A CB -0.777 18.186 19.000 -0.061 0.000 0.810 93 A HN 0.757 nan 8.150 nan 0.000 0.445 94 L N 0.032 121.145 121.223 -0.184 0.000 2.079 94 L HA -0.189 4.147 4.340 -0.006 0.000 0.210 94 L C 2.334 179.095 176.870 -0.182 0.000 1.081 94 L CA 1.550 56.226 54.840 -0.273 0.000 0.752 94 L CB -0.370 41.307 42.059 -0.637 0.000 0.896 94 L HN 0.435 nan 8.230 nan 0.000 0.433 95 I N -1.322 119.177 120.570 -0.119 0.000 2.235 95 I HA -0.227 3.940 4.170 -0.006 0.000 0.241 95 I C 1.972 178.064 176.117 -0.043 0.000 1.085 95 I CA 1.207 62.477 61.300 -0.050 0.000 1.378 95 I CB -0.607 37.394 38.000 0.002 0.000 1.076 95 I HN 0.321 nan 8.210 nan 0.000 0.415 96 N N 1.203 119.880 118.700 -0.039 0.000 2.069 96 N HA -0.198 4.538 4.740 -0.006 0.000 0.191 96 N C 0.868 176.357 175.510 -0.035 0.000 1.031 96 N CA 1.448 54.480 53.050 -0.031 0.000 0.852 96 N CB -0.088 38.384 38.487 -0.025 0.000 1.018 96 N HN 0.324 nan 8.380 nan 0.000 0.423 97 D N 0.745 121.116 120.400 -0.048 0.000 2.352 97 D HA -0.007 4.629 4.640 -0.006 0.000 0.232 97 D C 0.160 176.433 176.300 -0.045 0.000 1.055 97 D CA 0.442 54.416 54.000 -0.043 0.000 0.891 97 D CB 0.168 40.941 40.800 -0.046 0.000 0.897 97 D HN 0.066 nan 8.370 nan 0.000 0.529 98 K N -0.110 120.260 120.400 -0.050 0.000 3.069 98 K HA -0.241 4.076 4.320 -0.006 0.000 0.267 98 K C 0.901 177.464 176.600 -0.061 0.000 1.082 98 K CA 0.214 56.470 56.287 -0.051 0.000 0.782 98 K CB -1.554 30.924 32.500 -0.036 0.000 1.230 98 K HN 0.303 nan 8.250 nan 0.000 0.488 99 R N -0.280 120.172 120.500 -0.079 0.000 2.275 99 R HA 0.100 4.437 4.340 -0.006 0.000 0.199 99 R C 0.743 176.990 176.300 -0.087 0.000 0.989 99 R CA 0.965 57.018 56.100 -0.079 0.000 1.016 99 R CB 0.380 30.621 30.300 -0.098 0.000 0.918 99 R HN 0.326 nan 8.270 nan 0.000 0.473 100 A N 0.476 123.235 122.820 -0.101 0.000 2.401 100 A HA 0.678 4.994 4.320 -0.006 0.000 0.310 100 A C -0.934 176.557 177.584 -0.155 0.000 1.075 100 A CA -0.836 51.147 52.037 -0.090 0.000 0.746 100 A CB 1.275 20.259 19.000 -0.026 0.000 1.277 100 A HN 0.007 nan 8.150 nan 0.000 0.425 101 R N 0.930 121.280 120.500 -0.250 0.000 2.575 101 R HA 0.662 4.999 4.340 -0.006 0.000 0.293 101 R C -1.341 174.706 176.300 -0.422 0.000 0.983 101 R CA -0.393 55.364 56.100 -0.572 0.000 0.887 101 R CB 1.734 31.276 30.300 -1.262 0.000 1.184 101 R HN 0.692 nan 8.270 nan 0.000 0.445 102 T N 1.100 115.484 114.554 -0.284 0.000 2.841 102 T HA 0.656 5.002 4.350 -0.006 0.000 0.283 102 T C -0.675 174.151 174.700 0.210 0.000 1.000 102 T CA -0.555 61.552 62.100 0.012 0.000 0.977 102 T CB 1.884 70.779 68.868 0.044 0.000 0.979 102 T HN 0.621 nan 8.240 nan 0.000 0.446 103 A N 2.914 125.944 122.820 0.351 0.000 2.318 103 A HA 0.630 4.946 4.320 -0.006 0.000 0.324 103 A C -0.095 177.679 177.584 0.317 0.000 1.170 103 A CA -0.725 51.540 52.037 0.381 0.000 0.810 103 A CB 0.989 20.184 19.000 0.327 0.000 1.198 103 A HN 0.755 nan 8.150 nan 0.000 0.484 104 Q N 1.469 121.434 119.800 0.276 0.000 2.288 104 Q HA 0.474 4.811 4.340 -0.006 0.000 0.254 104 Q C -0.112 175.961 176.000 0.122 0.000 0.932 104 Q CA 0.196 56.112 55.803 0.189 0.000 0.902 104 Q CB 0.659 29.283 28.738 -0.191 0.000 1.203 104 Q HN 0.866 nan 8.270 nan 0.000 0.415 105 T N 0.408 115.020 114.554 0.097 0.000 2.864 105 T HA 0.587 4.934 4.350 -0.006 0.000 0.289 105 T C -2.731 171.903 174.700 -0.110 0.000 1.082 105 T CA -2.117 60.003 62.100 0.033 0.000 1.009 105 T CB 1.652 70.591 68.868 0.119 0.000 1.234 105 T HN 0.416 nan 8.240 nan 0.000 0.526 106 P HA 0.439 nan 4.420 nan 0.000 0.247 106 P C 0.679 177.919 177.300 -0.100 0.000 1.756 106 P CA 0.781 63.742 63.100 -0.231 0.000 1.117 106 P CB -0.240 31.238 31.700 -0.371 0.000 1.869 107 G N 2.280 111.054 108.800 -0.042 0.000 2.796 107 G HA2 -0.107 3.850 3.960 -0.006 0.000 0.571 107 G HA3 -0.107 3.850 3.960 -0.006 0.000 0.571 107 G C 0.967 175.866 174.900 -0.002 0.000 1.370 107 G CA -0.477 44.615 45.100 -0.013 0.000 0.856 107 G HN 0.425 nan 8.290 nan 0.000 0.538 108 G N -1.452 107.329 108.800 -0.031 0.000 2.422 108 G HA2 0.114 4.071 3.960 -0.006 0.000 0.218 108 G HA3 0.114 4.071 3.960 -0.006 0.000 0.218 108 G C 1.836 176.757 174.900 0.034 0.000 1.140 108 G CA 2.334 47.414 45.100 -0.033 0.000 0.775 108 G HN 1.238 nan 8.290 nan 0.000 0.545 109 T N 1.043 115.633 114.554 0.061 0.000 2.746 109 T HA -0.051 4.295 4.350 -0.006 0.000 0.267 109 T C 2.507 177.259 174.700 0.087 0.000 1.039 109 T CA 1.394 63.576 62.100 0.137 0.000 1.142 109 T CB -0.515 68.463 68.868 0.184 0.000 0.866 109 T HN 0.335 nan 8.240 nan 0.000 0.444 110 G N 0.919 109.753 108.800 0.056 0.000 2.432 110 G HA2 -0.017 3.939 3.960 -0.006 0.000 0.219 110 G HA3 -0.017 3.939 3.960 -0.006 0.000 0.219 110 G C 1.747 176.720 174.900 0.120 0.000 1.135 110 G CA 0.854 45.992 45.100 0.063 0.000 0.767 110 G HN 0.589 nan 8.290 nan 0.000 0.550 111 A N 0.011 122.896 122.820 0.107 0.000 1.970 111 A HA 0.257 4.573 4.320 -0.006 0.000 0.216 111 A C 2.272 179.943 177.584 0.145 0.000 1.170 111 A CA 0.909 53.027 52.037 0.134 0.000 0.645 111 A CB -0.263 18.807 19.000 0.117 0.000 0.816 111 A HN 0.281 nan 8.150 nan 0.000 0.447 112 L N -0.155 121.144 121.223 0.126 0.000 2.027 112 L HA -0.075 4.262 4.340 -0.006 0.000 0.206 112 L C 2.476 179.398 176.870 0.086 0.000 1.074 112 L CA 2.069 56.982 54.840 0.122 0.000 0.745 112 L CB -0.975 41.129 42.059 0.075 0.000 0.898 112 L HN 0.465 nan 8.230 nan 0.000 0.433 113 R N -0.736 119.798 120.500 0.057 0.000 2.096 113 R HA -0.093 4.244 4.340 -0.006 0.000 0.235 113 R C 2.071 178.449 176.300 0.131 0.000 1.127 113 R CA 1.622 57.759 56.100 0.062 0.000 0.968 113 R CB -0.902 29.432 30.300 0.056 0.000 0.861 113 R HN 0.203 nan 8.270 nan 0.000 0.440 114 V N 0.727 120.735 119.914 0.158 0.000 2.515 114 V HA -0.108 4.008 4.120 -0.006 0.000 0.250 114 V C 2.274 178.491 176.094 0.205 0.000 1.058 114 V CA 1.686 64.084 62.300 0.163 0.000 1.064 114 V CB -0.669 31.252 31.823 0.162 0.000 0.675 114 V HN 0.526 nan 8.190 nan 0.000 0.461 115 A N -0.067 122.893 122.820 0.232 0.000 1.930 115 A HA -0.049 4.267 4.320 -0.006 0.000 0.217 115 A C 2.415 180.224 177.584 0.375 0.000 1.175 115 A CA 1.846 54.071 52.037 0.313 0.000 0.627 115 A CB -0.633 18.548 19.000 0.301 0.000 0.815 115 A HN 0.534 nan 8.150 nan 0.000 0.443 116 A N 0.208 123.225 122.820 0.328 0.000 1.858 116 A HA -0.177 4.139 4.320 -0.006 0.000 0.216 116 A C 1.782 179.495 177.584 0.215 0.000 1.190 116 A CA 1.910 54.138 52.037 0.319 0.000 0.617 116 A CB -0.674 18.518 19.000 0.319 0.000 0.827 116 A HN 0.417 nan 8.150 nan 0.000 0.443 117 D N -1.126 119.384 120.400 0.184 0.000 2.149 117 D HA -0.138 4.498 4.640 -0.006 0.000 0.198 117 D C 1.578 177.965 176.300 0.145 0.000 0.990 117 D CA 1.405 55.485 54.000 0.134 0.000 0.839 117 D CB -0.388 40.480 40.800 0.112 0.000 0.948 117 D HN 0.524 nan 8.370 nan 0.000 0.460 118 F N 0.747 120.736 119.950 0.065 0.000 2.128 118 F HA -0.125 4.398 4.527 -0.006 0.000 0.295 118 F C 1.890 177.730 175.800 0.067 0.000 1.100 118 F CA 0.788 58.822 58.000 0.057 0.000 1.260 118 F CB -0.274 38.766 39.000 0.066 0.000 1.009 118 F HN -0.151 nan 8.300 nan 0.000 0.476 119 L N 1.161 122.319 121.223 -0.108 0.000 2.017 119 L HA -0.104 4.233 4.340 -0.006 0.000 0.208 119 L C 2.771 179.551 176.870 -0.150 0.000 1.073 119 L CA 2.059 56.786 54.840 -0.188 0.000 0.745 119 L CB -1.851 40.246 42.059 0.063 0.000 0.894 119 L HN 0.308 nan 8.230 nan 0.000 0.432 120 A N -1.684 121.109 122.820 -0.044 0.000 2.019 120 A HA -0.196 4.121 4.320 -0.006 0.000 0.219 120 A C 2.269 179.822 177.584 -0.050 0.000 1.164 120 A CA 1.737 53.759 52.037 -0.024 0.000 0.644 120 A CB -0.273 18.742 19.000 0.025 0.000 0.805 120 A HN 0.312 nan 8.150 nan 0.000 0.449 121 K N -1.001 119.350 120.400 -0.082 0.000 2.370 121 K HA 0.192 4.509 4.320 -0.006 0.000 0.194 121 K C 0.887 177.418 176.600 -0.114 0.000 1.070 121 K CA 0.480 56.724 56.287 -0.071 0.000 0.998 121 K CB 0.398 32.877 32.500 -0.035 0.000 0.911 121 K HN 0.418 nan 8.250 nan 0.000 0.533 122 N N -0.072 118.488 118.700 -0.232 0.000 2.171 122 N HA 0.039 4.775 4.740 -0.006 0.000 0.212 122 N C -0.169 175.194 175.510 -0.245 0.000 1.184 122 N CA 0.356 53.253 53.050 -0.255 0.000 0.888 122 N CB 1.486 39.738 38.487 -0.392 0.000 1.038 122 N HN 0.214 nan 8.380 nan 0.000 0.517 123 T N -2.546 111.877 114.554 -0.219 0.000 2.716 123 T HA 0.285 4.632 4.350 -0.006 0.000 0.286 123 T C 0.780 175.437 174.700 -0.070 0.000 1.052 123 T CA -0.532 61.487 62.100 -0.135 0.000 1.024 123 T CB 1.427 70.211 68.868 -0.140 0.000 1.349 123 T HN -0.083 nan 8.240 nan 0.000 0.525 124 S N -0.547 115.135 115.700 -0.030 0.000 2.575 124 S HA 0.264 4.731 4.470 -0.006 0.000 0.215 124 S C 0.672 175.275 174.600 0.004 0.000 0.966 124 S CA -0.477 57.719 58.200 -0.008 0.000 0.911 124 S CB -0.559 62.646 63.200 0.009 0.000 0.780 124 S HN 0.675 nan 8.310 nan 0.000 0.514 125 V N 2.732 122.646 119.914 0.000 0.000 2.720 125 V HA 0.096 4.212 4.120 -0.006 0.000 0.307 125 V C 0.390 176.486 176.094 0.003 0.000 1.071 125 V CA 0.592 62.900 62.300 0.013 0.000 1.199 125 V CB 0.015 31.842 31.823 0.007 0.000 0.900 125 V HN 0.469 nan 8.190 nan 0.000 0.494 134 W N 5.329 126.466 121.300 -0.272 0.000 2.331 134 W HA 0.745 5.402 4.660 -0.006 0.000 0.306 134 W C -0.050 176.402 176.519 -0.112 0.000 1.162 134 W CA -0.407 56.840 57.345 -0.163 0.000 1.232 134 W CB 1.730 31.076 29.460 -0.189 0.000 1.235 134 W HN 0.556 nan 8.180 nan 0.000 0.479 135 V N 3.399 123.322 119.914 0.014 0.000 2.680 135 V HA 0.400 4.516 4.120 -0.006 0.000 0.309 135 V C 0.280 176.074 176.094 -0.500 0.000 1.052 135 V CA -1.253 60.964 62.300 -0.140 0.000 0.908 135 V CB 1.769 33.547 31.823 -0.075 0.000 1.001 135 V HN 0.554 nan 8.190 nan 0.000 0.431 136 S N 2.986 118.225 115.700 -0.768 0.000 2.576 136 S HA 0.149 4.615 4.470 -0.006 0.000 0.272 136 S C -0.081 174.267 174.600 -0.419 0.000 1.352 136 S CA -0.317 57.287 58.200 -0.993 0.000 1.021 136 S CB 0.331 63.004 63.200 -0.879 0.000 0.887 136 S HN 0.888 nan 8.310 nan 0.000 0.542 137 N N 2.338 120.858 118.700 -0.300 0.000 2.483 137 N HA 0.409 5.146 4.740 -0.006 0.000 0.267 137 N C -2.931 172.590 175.510 0.019 0.000 0.998 137 N CA -1.822 51.175 53.050 -0.087 0.000 0.918 137 N CB 1.518 39.986 38.487 -0.030 0.000 1.215 137 N HN 0.454 nan 8.380 nan 0.000 0.500 138 P HA 0.372 nan 4.420 nan 0.000 0.284 138 P C -0.848 176.416 177.300 -0.060 0.000 1.292 138 P CA -0.388 62.699 63.100 -0.022 0.000 0.800 138 P CB 1.707 33.389 31.700 -0.029 0.000 1.188 139 S N -2.015 113.671 115.700 -0.024 0.000 2.752 139 S HA 0.457 4.923 4.470 -0.006 0.000 0.284 139 S C -1.934 172.728 174.600 0.104 0.000 1.189 139 S CA -0.634 57.603 58.200 0.062 0.000 0.835 139 S CB 0.019 63.375 63.200 0.260 0.000 1.192 139 S HN 0.412 nan 8.310 nan 0.000 0.506 140 W N 3.967 125.221 121.300 -0.077 0.000 2.381 140 W HA 0.381 5.038 4.660 -0.005 0.000 0.321 140 W C -2.137 174.258 176.519 -0.207 0.000 1.407 140 W CA -1.829 55.361 57.345 -0.259 0.000 1.274 140 W CB 0.351 29.478 29.460 -0.555 0.000 1.310 140 W HN 0.489 nan 8.180 nan 0.000 0.551 141 P HA -0.225 nan 4.420 nan 0.000 0.226 141 P C 0.989 177.924 177.300 -0.608 0.000 1.146 141 P CA 1.638 64.507 63.100 -0.384 0.000 0.773 141 P CB 0.268 31.805 31.700 -0.272 0.000 0.772 142 N N -1.559 116.372 118.700 -1.282 0.000 2.422 142 N HA -0.056 4.680 4.740 -0.006 0.000 0.181 142 N C 1.504 176.539 175.510 -0.792 0.000 1.080 142 N CA 0.354 52.677 53.050 -1.211 0.000 0.893 142 N CB -0.559 36.834 38.487 -1.823 0.000 0.973 142 N HN 0.242 nan 8.380 nan 0.000 0.456 143 H N -0.508 118.246 119.070 -0.527 0.000 2.352 143 H HA -0.127 4.426 4.556 -0.006 0.000 0.299 143 H C 1.888 177.131 175.328 -0.141 0.000 1.097 143 H CA 1.460 57.394 56.048 -0.191 0.000 1.311 143 H CB 0.279 30.119 29.762 0.131 0.000 1.377 143 H HN 0.154 nan 8.280 nan 0.000 0.504 144 K N 0.520 120.944 120.400 0.040 0.000 2.026 144 K HA -0.130 4.186 4.320 -0.006 0.000 0.208 144 K C 2.370 178.948 176.600 -0.037 0.000 1.048 144 K CA 1.727 58.036 56.287 0.038 0.000 0.929 144 K CB -0.024 32.466 32.500 -0.017 0.000 0.713 144 K HN 0.027 nan 8.250 nan 0.000 0.439 145 S N 0.168 115.782 115.700 -0.143 0.000 2.359 145 S HA -0.145 4.322 4.470 -0.006 0.000 0.224 145 S C 1.941 176.451 174.600 -0.151 0.000 1.035 145 S CA 1.501 59.610 58.200 -0.151 0.000 1.018 145 S CB -0.340 62.733 63.200 -0.211 0.000 0.876 145 S HN 0.183 nan 8.310 nan 0.000 0.448 146 V N 1.245 121.007 119.914 -0.253 0.000 2.261 146 V HA -0.170 3.946 4.120 -0.006 0.000 0.246 146 V C 2.016 177.975 176.094 -0.226 0.000 1.047 146 V CA 1.824 63.946 62.300 -0.298 0.000 1.015 146 V CB -0.936 30.591 31.823 -0.494 0.000 0.642 146 V HN 0.378 nan 8.190 nan 0.000 0.446 147 F N 0.956 120.910 119.950 0.007 0.000 2.102 147 F HA -0.136 4.387 4.527 -0.006 0.000 0.298 147 F C 2.266 178.058 175.800 -0.014 0.000 1.105 147 F CA 1.662 59.664 58.000 0.003 0.000 1.239 147 F CB -1.349 37.644 39.000 -0.012 0.000 0.991 147 F HN 0.203 nan 8.300 nan 0.000 0.474 148 N N -0.243 118.533 118.700 0.127 0.000 2.205 148 N HA -0.180 4.557 4.740 -0.006 0.000 0.186 148 N C 1.784 177.313 175.510 0.030 0.000 1.015 148 N CA 1.291 54.373 53.050 0.053 0.000 0.862 148 N CB -0.242 38.251 38.487 0.011 0.000 0.986 148 N HN 0.291 nan 8.380 nan 0.000 0.429 149 S N -0.141 115.568 115.700 0.015 0.000 2.522 149 S HA 0.143 4.609 4.470 -0.006 0.000 0.227 149 S C 1.663 176.280 174.600 0.028 0.000 0.986 149 S CA 0.381 58.585 58.200 0.007 0.000 0.929 149 S CB 0.253 63.444 63.200 -0.015 0.000 0.769 149 S HN 0.303 nan 8.310 nan 0.000 0.529 150 A N 0.668 123.523 122.820 0.057 0.000 2.275 150 A HA 0.628 4.945 4.320 -0.006 0.000 0.212 150 A C 1.637 179.255 177.584 0.057 0.000 1.201 150 A CA 0.327 52.406 52.037 0.070 0.000 0.843 150 A CB -0.742 18.329 19.000 0.118 0.000 0.873 150 A HN 1.421 nan 8.150 nan 0.000 0.492 151 G N -1.009 107.820 108.800 0.048 0.000 2.141 151 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.231 151 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.231 151 G C 0.115 175.032 174.900 0.028 0.000 0.984 151 G CA 0.265 45.383 45.100 0.029 0.000 0.660 151 G HN 0.473 nan 8.290 nan 0.000 0.525 155 V N 3.964 123.776 119.914 -0.170 0.000 2.398 155 V HA 0.603 4.719 4.120 -0.006 0.000 0.286 155 V C -0.096 175.785 176.094 -0.356 0.000 1.026 155 V CA -0.697 61.465 62.300 -0.231 0.000 0.868 155 V CB 1.289 33.058 31.823 -0.090 0.000 0.982 155 V HN 0.547 nan 8.190 nan 0.000 0.443 156 R N 3.079 123.212 120.500 -0.611 0.000 2.778 156 R HA 0.646 4.982 4.340 -0.006 0.000 0.277 156 R C -0.643 175.346 176.300 -0.520 0.000 0.977 156 R CA -0.732 54.886 56.100 -0.803 0.000 0.950 156 R CB 2.325 31.630 30.300 -1.658 0.000 1.165 156 R HN 0.715 nan 8.270 nan 0.000 0.474 157 E N 1.446 121.490 120.200 -0.261 0.000 2.191 157 E HA 0.296 4.643 4.350 -0.006 0.000 0.274 157 E C -0.974 175.769 176.600 0.239 0.000 0.948 157 E CA -0.716 55.659 56.400 -0.042 0.000 0.802 157 E CB 1.584 31.242 29.700 -0.070 0.000 1.137 157 E HN 0.435 nan 8.360 nan 0.000 0.397 158 Y N -0.078 120.341 120.300 0.198 0.000 2.457 158 Y HA 0.742 5.288 4.550 -0.007 0.000 0.333 158 Y C -0.093 175.884 175.900 0.127 0.000 1.119 158 Y CA -1.558 56.648 58.100 0.177 0.000 1.143 158 Y CB 0.711 39.224 38.460 0.089 0.000 1.230 158 Y HN 0.494 nan 8.280 nan 0.000 0.469 159 A N 2.209 125.190 122.820 0.268 0.000 2.425 159 A HA 0.326 4.643 4.320 -0.006 0.000 0.242 159 A C -0.671 177.081 177.584 0.280 0.000 1.077 159 A CA 0.381 52.530 52.037 0.187 0.000 0.781 159 A CB -0.088 18.981 19.000 0.116 0.000 1.020 159 A HN 1.062 nan 8.150 nan 0.000 0.494 160 Y N -0.200 120.134 120.300 0.057 0.000 3.315 160 Y HA 0.219 4.765 4.550 -0.007 0.000 0.189 160 Y C -0.358 175.597 175.900 0.092 0.000 0.984 160 Y CA 0.109 58.241 58.100 0.053 0.000 1.679 160 Y CB 0.146 38.557 38.460 -0.082 0.000 1.450 160 Y HN 0.667 nan 8.280 nan 0.000 0.351 161 Y N 2.656 123.007 120.300 0.085 0.000 2.334 161 Y HA 0.437 4.983 4.550 -0.007 0.000 0.328 161 Y C -0.789 175.114 175.900 0.005 0.000 1.130 161 Y CA -1.490 56.631 58.100 0.036 0.000 1.163 161 Y CB 0.997 39.551 38.460 0.156 0.000 1.207 161 Y HN 0.180 nan 8.280 nan 0.000 0.471 162 D N 4.458 124.512 120.400 -0.578 0.000 2.485 162 D HA 0.339 4.975 4.640 -0.006 0.000 0.229 162 D C 0.548 176.218 176.300 -1.050 0.000 1.101 162 D CA 0.122 53.766 54.000 -0.593 0.000 0.906 162 D CB 0.851 41.445 40.800 -0.344 0.000 1.019 162 D HN 0.720 nan 8.370 nan 0.000 0.516 163 A N 3.729 126.004 122.820 -0.909 0.000 2.024 163 A HA -0.163 4.153 4.320 -0.006 0.000 0.220 163 A C 1.882 179.022 177.584 -0.739 0.000 1.164 163 A CA 1.152 52.742 52.037 -0.745 0.000 0.643 163 A CB -0.242 18.632 19.000 -0.210 0.000 0.806 163 A HN 0.642 nan 8.150 nan 0.000 0.451 164 E N -0.879 118.983 120.200 -0.563 0.000 2.072 164 E HA -0.148 4.198 4.350 -0.006 0.000 0.190 164 E C 1.522 177.742 176.600 -0.634 0.000 0.982 164 E CA 1.096 57.206 56.400 -0.483 0.000 0.803 164 E CB -0.058 29.474 29.700 -0.280 0.000 0.755 164 E HN 0.616 nan 8.360 nan 0.000 0.453 165 N N -0.438 117.907 118.700 -0.591 0.000 2.250 165 N HA -0.080 4.657 4.740 -0.006 0.000 0.190 165 N C -0.720 174.590 175.510 -0.333 0.000 1.116 165 N CA 0.306 53.118 53.050 -0.397 0.000 0.881 165 N CB 0.342 38.706 38.487 -0.204 0.000 1.006 165 N HN 0.120 nan 8.380 nan 0.000 0.491 166 H N -0.485 118.388 119.070 -0.329 0.000 2.889 166 H HA -0.114 4.438 4.556 -0.006 0.000 0.324 166 H C -0.549 174.804 175.328 0.041 0.000 1.274 166 H CA 1.228 57.177 56.048 -0.166 0.000 1.176 166 H CB -2.458 27.205 29.762 -0.165 0.000 1.479 166 H HN 0.410 nan 8.280 nan 0.000 0.438 167 T N -2.355 112.185 114.554 -0.024 0.000 2.812 167 T HA 0.555 4.902 4.350 -0.006 0.000 0.294 167 T C 0.268 174.980 174.700 0.020 0.000 1.159 167 T CA -1.144 60.990 62.100 0.057 0.000 1.008 167 T CB 2.671 71.535 68.868 -0.006 0.000 1.289 167 T HN 0.171 nan 8.240 nan 0.000 0.514 168 L N 1.722 122.933 121.223 -0.020 0.000 2.313 168 L HA 0.295 4.631 4.340 -0.006 0.000 0.282 168 L C -0.388 176.421 176.870 -0.103 0.000 1.092 168 L CA -0.180 54.565 54.840 -0.157 0.000 0.831 168 L CB 0.556 42.503 42.059 -0.187 0.000 1.159 168 L HN 0.756 nan 8.230 nan 0.000 0.442 169 D N 4.486 124.810 120.400 -0.127 0.000 2.517 169 D HA -0.035 4.602 4.640 -0.006 0.000 0.220 169 D C 0.845 177.139 176.300 -0.010 0.000 1.158 169 D CA -0.059 53.905 54.000 -0.060 0.000 0.992 169 D CB 0.299 41.056 40.800 -0.071 0.000 1.058 169 D HN 0.434 nan 8.370 nan 0.000 0.516 170 F N 2.748 122.625 119.950 -0.122 0.000 2.046 170 F HA -0.247 4.277 4.527 -0.005 0.000 0.297 170 F C 2.126 177.899 175.800 -0.045 0.000 1.123 170 F CA 1.906 59.850 58.000 -0.093 0.000 1.199 170 F CB 0.076 39.025 39.000 -0.084 0.000 0.972 170 F HN 0.395 nan 8.300 nan 0.000 0.474 171 D N 0.082 120.480 120.400 -0.003 0.000 2.149 171 D HA -0.219 4.417 4.640 -0.006 0.000 0.198 171 D C 2.122 178.364 176.300 -0.096 0.000 0.990 171 D CA 1.347 55.304 54.000 -0.073 0.000 0.839 171 D CB -0.963 39.832 40.800 -0.008 0.000 0.948 171 D HN 0.389 nan 8.370 nan 0.000 0.460 172 A N 1.128 123.910 122.820 -0.063 0.000 1.930 172 A HA -0.070 4.246 4.320 -0.006 0.000 0.217 172 A C 2.313 179.871 177.584 -0.042 0.000 1.175 172 A CA 1.394 53.408 52.037 -0.039 0.000 0.627 172 A CB -0.722 18.267 19.000 -0.017 0.000 0.815 172 A HN 0.300 nan 8.150 nan 0.000 0.443 173 L N -0.160 121.011 121.223 -0.087 0.000 2.017 173 L HA -0.095 4.242 4.340 -0.006 0.000 0.208 173 L C 2.153 178.920 176.870 -0.172 0.000 1.073 173 L CA 1.927 56.731 54.840 -0.060 0.000 0.745 173 L CB -0.554 41.450 42.059 -0.092 0.000 0.894 173 L HN 0.377 nan 8.230 nan 0.000 0.432 174 I N 0.097 120.478 120.570 -0.315 0.000 2.226 174 I HA -0.301 3.865 4.170 -0.006 0.000 0.245 174 I C 2.106 178.148 176.117 -0.124 0.000 1.100 174 I CA 1.827 62.971 61.300 -0.259 0.000 1.374 174 I CB -0.446 37.342 38.000 -0.353 0.000 1.057 174 I HN 0.449 nan 8.210 nan 0.000 0.413 175 N N -0.355 118.287 118.700 -0.097 0.000 2.188 175 N HA -0.165 4.571 4.740 -0.006 0.000 0.184 175 N C 1.957 177.443 175.510 -0.040 0.000 1.018 175 N CA 1.116 54.136 53.050 -0.051 0.000 0.858 175 N CB -0.057 38.411 38.487 -0.032 0.000 0.989 175 N HN 0.124 nan 8.380 nan 0.000 0.426 176 S N 0.566 116.246 115.700 -0.033 0.000 2.368 176 S HA 0.049 4.515 4.470 -0.006 0.000 0.225 176 S C 1.701 176.220 174.600 -0.135 0.000 1.030 176 S CA 0.761 58.963 58.200 0.003 0.000 0.999 176 S CB -0.094 63.162 63.200 0.094 0.000 0.844 176 S HN 0.243 nan 8.310 nan 0.000 0.459 177 L N 1.274 122.348 121.223 -0.248 0.000 2.478 177 L HA 0.043 4.379 4.340 -0.006 0.000 0.223 177 L C 1.508 178.205 176.870 -0.288 0.000 1.140 177 L CA 0.389 54.914 54.840 -0.525 0.000 0.842 177 L CB -0.410 41.300 42.059 -0.582 0.000 0.953 177 L HN 0.230 nan 8.230 nan 0.000 0.452 178 N N 0.025 118.668 118.700 -0.095 0.000 2.520 178 N HA -0.181 4.555 4.740 -0.006 0.000 0.185 178 N C 1.561 177.049 175.510 -0.037 0.000 1.068 178 N CA 0.607 53.659 53.050 0.002 0.000 0.911 178 N CB 0.060 38.546 38.487 -0.001 0.000 0.961 178 N HN 0.181 nan 8.380 nan 0.000 0.446 179 E N -0.056 120.053 120.200 -0.150 0.000 2.442 179 E HA 0.247 4.594 4.350 -0.006 0.000 0.195 179 E C -0.093 176.418 176.600 -0.149 0.000 1.030 179 E CA -0.139 56.213 56.400 -0.081 0.000 0.869 179 E CB 0.029 29.760 29.700 0.051 0.000 0.857 179 E HN 0.285 nan 8.360 nan 0.000 0.505 180 A N 0.425 122.945 122.820 -0.500 0.000 2.371 180 A HA 0.383 4.699 4.320 -0.006 0.000 0.257 180 A C -0.073 177.563 177.584 0.086 0.000 1.089 180 A CA -0.296 51.440 52.037 -0.501 0.000 0.794 180 A CB 0.507 18.679 19.000 -1.380 0.000 1.029 180 A HN 0.187 nan 8.150 nan 0.000 0.488 181 Q N 0.042 119.951 119.800 0.181 0.000 2.204 181 Q HA 0.601 4.938 4.340 -0.006 0.000 0.254 181 Q C 0.140 176.306 176.000 0.276 0.000 0.981 181 Q CA -0.398 55.532 55.803 0.211 0.000 0.897 181 Q CB 1.713 30.552 28.738 0.169 0.000 1.273 181 Q HN 0.972 nan 8.270 nan 0.000 0.464 182 A N 0.375 123.301 122.820 0.176 0.000 2.477 182 A HA 0.470 4.786 4.320 -0.006 0.000 0.246 182 A C 0.956 178.641 177.584 0.168 0.000 1.078 182 A CA 0.777 52.905 52.037 0.153 0.000 0.770 182 A CB -0.589 18.444 19.000 0.055 0.000 1.011 182 A HN 0.981 nan 8.150 nan 0.000 0.494 183 G N 1.747 110.663 108.800 0.193 0.000 2.195 183 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.224 183 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.224 183 G C -0.090 174.914 174.900 0.173 0.000 0.990 183 G CA 0.280 45.474 45.100 0.156 0.000 0.639 183 G HN 0.796 nan 8.290 nan 0.000 0.514 184 D N 0.036 120.575 120.400 0.232 0.000 2.283 184 D HA 0.548 5.184 4.640 -0.006 0.000 0.248 184 D C 0.450 176.853 176.300 0.172 0.000 1.072 184 D CA -0.212 53.910 54.000 0.203 0.000 0.929 184 D CB 1.829 42.767 40.800 0.230 0.000 1.182 184 D HN 0.101 nan 8.370 nan 0.000 0.433 185 V N 1.981 121.962 119.914 0.112 0.000 2.432 185 V HA 0.255 4.371 4.120 -0.006 0.000 0.275 185 V C 0.007 176.091 176.094 -0.017 0.000 1.043 185 V CA -0.556 61.774 62.300 0.050 0.000 0.925 185 V CB 1.554 33.351 31.823 -0.043 0.000 0.985 185 V HN 0.300 nan 8.190 nan 0.000 0.466 186 V N 7.741 127.613 119.914 -0.072 0.000 2.417 186 V HA 0.633 4.749 4.120 -0.006 0.000 0.291 186 V C -0.635 175.226 176.094 -0.388 0.000 1.024 186 V CA -0.626 61.501 62.300 -0.289 0.000 0.861 186 V CB 1.580 33.036 31.823 -0.611 0.000 0.985 186 V HN 0.790 nan 8.190 nan 0.000 0.436 187 L N 7.482 128.469 121.223 -0.394 0.000 2.264 187 L HA 0.675 5.011 4.340 -0.006 0.000 0.289 187 L C -1.290 175.310 176.870 -0.449 0.000 1.044 187 L CA -0.074 54.561 54.840 -0.341 0.000 0.807 187 L CB 0.740 42.670 42.059 -0.215 0.000 1.192 187 L HN 0.666 nan 8.230 nan 0.000 0.425 188 F N 2.674 122.489 119.950 -0.225 0.000 2.492 188 F HA 0.446 4.970 4.527 -0.006 0.000 0.327 188 F C 0.253 176.089 175.800 0.061 0.000 1.079 188 F CA -0.621 57.291 58.000 -0.147 0.000 0.967 188 F CB 1.209 39.856 39.000 -0.588 0.000 1.169 188 F HN 0.395 nan 8.300 nan 0.000 0.472 189 H N 1.222 120.490 119.070 0.331 0.000 2.604 189 H HA 0.153 4.705 4.556 -0.007 0.000 0.306 189 H C 0.965 176.585 175.328 0.487 0.000 1.075 189 H CA -0.054 56.211 56.048 0.361 0.000 1.357 189 H CB 1.552 31.513 29.762 0.332 0.000 1.426 189 H HN 0.970 nan 8.280 nan 0.000 0.470 190 G N 3.180 112.246 108.800 0.442 0.000 2.491 190 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.218 190 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.218 190 G C 0.572 175.710 174.900 0.396 0.000 1.180 190 G CA 1.251 46.383 45.100 0.054 0.000 0.774 190 G HN 0.758 nan 8.290 nan 0.000 0.562 191 C N -5.144 114.524 119.300 0.614 0.000 3.321 191 C HA 0.560 5.017 4.460 -0.006 0.000 0.329 191 C C 0.284 175.591 174.990 0.528 0.000 1.394 191 C CA -1.013 58.357 59.018 0.587 0.000 1.291 191 C CB 0.768 28.842 27.740 0.557 0.000 1.606 191 C HN 1.013 nan 8.230 nan 0.000 0.463 192 C N 2.349 121.887 119.300 0.396 0.000 3.442 192 C HA -0.120 4.336 4.460 -0.006 0.000 0.288 192 C C 0.487 175.644 174.990 0.279 0.000 1.238 192 C CA 1.035 60.196 59.018 0.239 0.000 2.320 192 C CB -3.251 24.492 27.740 0.005 0.000 1.459 192 C HN 1.229 nan 8.230 nan 0.000 0.544 193 H N 2.035 121.252 119.070 0.245 0.000 3.070 193 H HA 0.104 4.656 4.556 -0.007 0.000 0.313 193 H C 0.433 175.827 175.328 0.110 0.000 0.997 193 H CA 1.208 57.359 56.048 0.171 0.000 1.438 193 H CB 0.530 30.298 29.762 0.011 0.000 1.455 193 H HN 0.728 nan 8.280 nan 0.000 0.575 194 N N 6.964 125.486 118.700 -0.296 0.000 2.444 194 N HA 0.177 4.914 4.740 -0.006 0.000 0.262 194 N C -2.303 172.937 175.510 -0.450 0.000 0.974 194 N CA -2.296 50.630 53.050 -0.206 0.000 0.933 194 N CB 1.555 40.056 38.487 0.023 0.000 1.137 194 N HN 0.379 nan 8.380 nan 0.000 0.498 195 P HA 0.141 nan 4.420 nan 0.000 0.274 195 P C 0.657 177.720 177.300 -0.395 0.000 1.352 195 P CA 0.160 63.007 63.100 -0.422 0.000 0.947 195 P CB 0.230 31.594 31.700 -0.560 0.000 1.437 196 T N -4.301 110.114 114.554 -0.233 0.000 2.942 196 T HA 0.146 4.493 4.350 -0.006 0.000 0.265 196 T C 1.767 176.499 174.700 0.052 0.000 1.062 196 T CA 1.387 63.324 62.100 -0.271 0.000 1.139 196 T CB -1.200 67.419 68.868 -0.416 0.000 0.883 196 T HN 0.176 nan 8.240 nan 0.000 0.468 197 G N 1.286 110.191 108.800 0.175 0.000 2.179 197 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.260 197 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.260 197 G C 0.044 175.078 174.900 0.224 0.000 0.977 197 G CA 0.120 45.338 45.100 0.196 0.000 0.641 197 G HN 0.599 nan 8.290 nan 0.000 0.533 198 I N 1.655 122.365 120.570 0.233 0.000 2.331 198 I HA 0.452 4.618 4.170 -0.006 0.000 0.292 198 I C -0.532 175.740 176.117 0.259 0.000 0.998 198 I CA -0.541 60.895 61.300 0.227 0.000 1.267 198 I CB 1.217 39.350 38.000 0.221 0.000 1.386 198 I HN -0.051 nan 8.210 nan 0.000 0.476 199 D N 7.553 128.085 120.400 0.220 0.000 2.433 199 D HA 0.524 5.160 4.640 -0.006 0.000 0.236 199 D C -2.322 174.011 176.300 0.054 0.000 1.026 199 D CA -1.252 52.889 54.000 0.235 0.000 0.884 199 D CB 1.856 42.854 40.800 0.330 0.000 1.384 199 D HN 0.192 nan 8.370 nan 0.000 0.477 200 P HA 0.145 nan 4.420 nan 0.000 0.272 200 P C 0.107 177.274 177.300 -0.221 0.000 1.230 200 P CA -0.356 62.507 63.100 -0.396 0.000 0.788 200 P CB 0.254 31.355 31.700 -0.999 0.000 0.949 201 T N -1.100 113.346 114.554 -0.181 0.000 2.732 201 T HA 0.101 4.447 4.350 -0.006 0.000 0.287 201 T C 1.074 175.850 174.700 0.127 0.000 0.993 201 T CA -0.526 61.571 62.100 -0.006 0.000 0.966 201 T CB 0.121 68.954 68.868 -0.060 0.000 1.047 201 T HN 0.178 nan 8.240 nan 0.000 0.527 202 L N 0.546 121.898 121.223 0.215 0.000 2.141 202 L HA 0.036 4.372 4.340 -0.006 0.000 0.209 202 L C 2.518 179.508 176.870 0.199 0.000 1.094 202 L CA 1.572 56.588 54.840 0.294 0.000 0.763 202 L CB -1.048 41.127 42.059 0.193 0.000 0.908 202 L HN 0.745 nan 8.230 nan 0.000 0.437 203 E N -0.652 119.591 120.200 0.072 0.000 2.072 203 E HA -0.230 4.117 4.350 -0.006 0.000 0.190 203 E C 2.029 178.611 176.600 -0.029 0.000 0.982 203 E CA 1.258 57.669 56.400 0.017 0.000 0.803 203 E CB -0.335 29.347 29.700 -0.030 0.000 0.755 203 E HN 0.688 nan 8.360 nan 0.000 0.453 204 Q N -0.075 119.623 119.800 -0.170 0.000 2.167 204 Q HA -0.127 4.209 4.340 -0.006 0.000 0.202 204 Q C 1.952 177.942 176.000 -0.015 0.000 0.970 204 Q CA 1.162 56.723 55.803 -0.403 0.000 0.855 204 Q CB -0.216 28.008 28.738 -0.856 0.000 0.911 204 Q HN 0.381 nan 8.270 nan 0.000 0.438 205 W N 1.179 122.527 121.300 0.081 0.000 2.388 205 W HA -0.167 4.489 4.660 -0.008 0.000 0.294 205 W C 2.379 178.990 176.519 0.153 0.000 1.212 205 W CA 0.649 58.120 57.345 0.210 0.000 1.271 205 W CB 0.160 29.747 29.460 0.212 0.000 1.126 205 W HN 0.215 nan 8.180 nan 0.000 0.535 206 Q N -0.544 119.439 119.800 0.304 0.000 2.050 206 Q HA -0.183 4.153 4.340 -0.006 0.000 0.202 206 Q C 2.140 178.185 176.000 0.076 0.000 0.980 206 Q CA 2.446 58.328 55.803 0.132 0.000 0.840 206 Q CB -0.615 28.177 28.738 0.090 0.000 0.898 206 Q HN 0.098 nan 8.270 nan 0.000 0.424 207 T N 1.181 115.809 114.554 0.123 0.000 2.597 207 T HA -0.195 4.151 4.350 -0.006 0.000 0.267 207 T C 1.730 176.520 174.700 0.150 0.000 1.053 207 T CA 1.280 63.468 62.100 0.147 0.000 1.165 207 T CB -0.374 68.650 68.868 0.261 0.000 0.863 207 T HN 0.205 nan 8.240 nan 0.000 0.427 208 L N 0.465 121.850 121.223 0.269 0.000 2.127 208 L HA -0.135 4.201 4.340 -0.006 0.000 0.211 208 L C 2.928 179.798 176.870 0.000 0.000 1.089 208 L CA 1.151 56.163 54.840 0.285 0.000 0.757 208 L CB -0.601 41.746 42.059 0.480 0.000 0.899 208 L HN 0.275 nan 8.230 nan 0.000 0.434 209 A N -0.418 122.211 122.820 -0.318 0.000 1.929 209 A HA -0.246 4.070 4.320 -0.006 0.000 0.216 209 A C 2.187 179.574 177.584 -0.329 0.000 1.176 209 A CA 1.634 53.189 52.037 -0.804 0.000 0.628 209 A CB -0.377 18.195 19.000 -0.712 0.000 0.816 209 A HN 0.415 nan 8.150 nan 0.000 0.444 210 Q N -0.466 119.223 119.800 -0.185 0.000 2.016 210 Q HA -0.108 4.228 4.340 -0.006 0.000 0.200 210 Q C 1.847 177.737 176.000 -0.184 0.000 0.978 210 Q CA 1.737 57.445 55.803 -0.159 0.000 0.833 210 Q CB -0.597 28.083 28.738 -0.096 0.000 0.895 210 Q HN 0.411 nan 8.270 nan 0.000 0.427 211 L N 0.408 121.542 121.223 -0.150 0.000 1.990 211 L HA -0.215 4.122 4.340 -0.006 0.000 0.213 211 L C 2.454 179.048 176.870 -0.459 0.000 1.072 211 L CA 2.570 57.269 54.840 -0.236 0.000 0.755 211 L CB -1.420 40.565 42.059 -0.123 0.000 0.889 211 L HN 0.461 nan 8.230 nan 0.000 0.432 212 S N -1.644 113.861 115.700 -0.325 0.000 2.402 212 S HA -0.174 4.292 4.470 -0.006 0.000 0.233 212 S C 1.938 176.393 174.600 -0.242 0.000 1.030 212 S CA 1.675 59.729 58.200 -0.243 0.000 1.003 212 S CB -0.478 63.006 63.200 0.473 0.000 0.813 212 S HN 0.305 nan 8.310 nan 0.000 0.477 213 V N 1.512 121.247 119.914 -0.299 0.000 2.379 213 V HA -0.070 4.046 4.120 -0.006 0.000 0.245 213 V C 2.482 178.397 176.094 -0.298 0.000 1.044 213 V CA 2.010 64.085 62.300 -0.375 0.000 1.036 213 V CB -0.706 30.853 31.823 -0.440 0.000 0.664 213 V HN 0.562 nan 8.190 nan 0.000 0.453 214 E N -0.146 119.869 120.200 -0.307 0.000 2.107 214 E HA -0.147 4.200 4.350 -0.006 0.000 0.191 214 E C 1.940 178.349 176.600 -0.319 0.000 0.982 214 E CA 0.681 56.922 56.400 -0.265 0.000 0.809 214 E CB -0.085 29.477 29.700 -0.230 0.000 0.756 214 E HN 0.349 nan 8.360 nan 0.000 0.459 215 K N -0.196 119.886 120.400 -0.531 0.000 2.459 215 K HA 0.046 4.362 4.320 -0.006 0.000 0.193 215 K C 1.010 177.292 176.600 -0.530 0.000 1.030 215 K CA 0.700 56.592 56.287 -0.659 0.000 1.026 215 K CB 0.343 32.138 32.500 -1.176 0.000 0.809 215 K HN 0.282 nan 8.250 nan 0.000 0.504 216 G N 1.534 110.117 108.800 -0.361 0.000 2.198 216 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.257 216 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.257 216 G C -0.368 174.584 174.900 0.087 0.000 1.042 216 G CA -0.077 44.959 45.100 -0.107 0.000 0.791 216 G HN 0.085 nan 8.290 nan 0.000 0.502 217 W N -1.183 120.188 121.300 0.118 0.000 2.283 217 W HA 0.701 5.357 4.660 -0.007 0.000 0.341 217 W C 0.259 176.911 176.519 0.222 0.000 1.206 217 W CA -1.760 55.670 57.345 0.142 0.000 1.294 217 W CB 0.634 30.177 29.460 0.138 0.000 1.154 217 W HN 0.189 nan 8.180 nan 0.000 0.613 218 L N 5.180 126.659 121.223 0.427 0.000 2.262 218 L HA 0.467 4.804 4.340 -0.006 0.000 0.288 218 L C -2.380 174.683 176.870 0.322 0.000 1.035 218 L CA -2.192 52.850 54.840 0.337 0.000 0.820 218 L CB 0.600 42.806 42.059 0.244 0.000 1.204 218 L HN -0.029 nan 8.230 nan 0.000 0.424 219 P HA 0.218 nan 4.420 nan 0.000 0.286 219 P C -1.342 176.110 177.300 0.253 0.000 1.269 219 P CA -0.399 62.896 63.100 0.325 0.000 0.787 219 P CB 1.116 33.020 31.700 0.341 0.000 0.920 220 L N 5.472 126.789 121.223 0.158 0.000 2.345 220 L HA 0.507 4.843 4.340 -0.006 0.000 0.274 220 L C -1.484 175.445 176.870 0.098 0.000 0.999 220 L CA -0.880 54.052 54.840 0.154 0.000 0.849 220 L CB -0.386 41.724 42.059 0.086 0.000 1.220 220 L HN 0.171 nan 8.230 nan 0.000 0.422 221 F N 3.143 123.143 119.950 0.084 0.000 2.408 221 F HA 0.325 4.848 4.527 -0.006 0.000 0.344 221 F C 0.593 176.430 175.800 0.061 0.000 1.112 221 F CA -0.336 57.686 58.000 0.036 0.000 1.096 221 F CB 1.270 40.186 39.000 -0.139 0.000 1.129 221 F HN 0.420 nan 8.300 nan 0.000 0.486 222 D N 3.838 124.368 120.400 0.217 0.000 2.412 222 D HA 0.152 4.789 4.640 -0.006 0.000 0.224 222 D C -1.376 175.066 176.300 0.237 0.000 1.093 222 D CA -0.181 53.919 54.000 0.166 0.000 0.850 222 D CB 0.245 41.092 40.800 0.077 0.000 1.046 222 D HN 0.143 nan 8.370 nan 0.000 0.507 223 F N 3.383 123.351 119.950 0.031 0.000 2.363 223 F HA 0.480 5.003 4.527 -0.007 0.000 0.366 223 F C 0.517 176.228 175.800 -0.148 0.000 1.083 223 F CA -1.372 56.623 58.000 -0.008 0.000 1.176 223 F CB 0.805 39.774 39.000 -0.052 0.000 1.432 223 F HN 0.485 nan 8.300 nan 0.000 0.482 224 A N 3.533 126.315 122.820 -0.063 0.000 2.390 224 A HA 0.168 4.484 4.320 -0.006 0.000 0.232 224 A C -0.287 176.797 177.584 -0.833 0.000 1.233 224 A CA 0.279 51.998 52.037 -0.531 0.000 0.907 224 A CB -0.239 18.295 19.000 -0.777 0.000 0.967 224 A HN 0.497 nan 8.150 nan 0.000 0.512 225 Y N 0.029 120.329 120.300 0.000 0.000 2.629 225 Y HA 0.315 4.861 4.550 -0.006 0.000 0.282 225 Y C 0.451 176.427 175.900 0.128 0.000 0.994 225 Y CA -0.795 57.355 58.100 0.083 0.000 1.126 225 Y CB -0.048 38.437 38.460 0.041 0.000 1.187 225 Y HN 0.339 nan 8.280 nan 0.000 0.600 226 Q N 0.921 120.624 119.800 -0.161 0.000 2.255 226 Q HA 0.360 4.697 4.340 -0.006 0.000 0.280 226 Q C 1.102 177.081 176.000 -0.035 0.000 1.068 226 Q CA 1.425 57.034 55.803 -0.324 0.000 0.911 226 Q CB 0.361 28.631 28.738 -0.780 0.000 1.157 226 Q HN 0.859 nan 8.270 nan 0.000 0.380 227 G N 3.295 112.084 108.800 -0.018 0.000 2.201 227 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.212 227 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.212 227 G C 0.104 174.856 174.900 -0.246 0.000 0.994 227 G CA 0.006 45.003 45.100 -0.171 0.000 0.644 227 G HN 0.658 nan 8.290 nan 0.000 0.508 228 F N 1.174 121.132 119.950 0.013 0.000 2.727 228 F HA 0.608 5.133 4.527 -0.004 0.000 0.302 228 F C 2.314 178.127 175.800 0.021 0.000 1.097 228 F CA 1.109 59.115 58.000 0.009 0.000 1.330 228 F CB 0.363 39.383 39.000 0.033 0.000 1.084 228 F HN 0.354 nan 8.300 nan 0.000 0.578 229 A N 0.299 123.240 122.820 0.203 0.000 1.941 229 A HA 0.204 4.521 4.320 -0.006 0.000 0.214 229 A C 2.037 179.681 177.584 0.100 0.000 1.368 229 A CA 0.549 52.687 52.037 0.168 0.000 0.651 229 A CB -0.048 19.081 19.000 0.214 0.000 1.064 229 A HN 0.210 nan 8.150 nan 0.000 0.492 230 R N -2.102 118.448 120.500 0.084 0.000 2.310 230 R HA 0.421 4.758 4.340 -0.006 0.000 0.199 230 R C 0.576 176.871 176.300 -0.009 0.000 0.891 230 R CA 0.681 56.807 56.100 0.043 0.000 1.060 230 R CB 1.186 31.525 30.300 0.066 0.000 1.188 230 R HN 0.684 nan 8.270 nan 0.000 0.607 234 E N 0.829 121.027 120.200 -0.004 0.000 2.072 234 E HA -0.063 4.284 4.350 -0.006 0.000 0.190 234 E C 1.747 178.368 176.600 0.036 0.000 0.982 234 E CA 1.402 57.811 56.400 0.015 0.000 0.803 234 E CB 0.060 29.763 29.700 0.006 0.000 0.755 234 E HN 0.600 nan 8.360 nan 0.000 0.453 235 E N 0.046 120.270 120.200 0.039 0.000 2.371 235 E HA -0.105 4.241 4.350 -0.006 0.000 0.194 235 E C 0.566 177.229 176.600 0.104 0.000 1.012 235 E CA 0.681 57.119 56.400 0.062 0.000 0.860 235 E CB -0.042 29.692 29.700 0.058 0.000 0.811 235 E HN 0.136 nan 8.360 nan 0.000 0.502 236 D N 1.293 121.772 120.400 0.131 0.000 2.347 236 D HA 0.072 4.708 4.640 -0.006 0.000 0.215 236 D C 1.299 177.798 176.300 0.332 0.000 0.976 236 D CA 0.900 55.041 54.000 0.236 0.000 0.884 236 D CB 0.257 41.196 40.800 0.230 0.000 0.915 236 D HN 0.301 nan 8.370 nan 0.000 0.526 237 A N -0.027 122.923 122.820 0.217 0.000 2.348 237 A HA 0.089 4.406 4.320 -0.006 0.000 0.224 237 A C 1.746 179.258 177.584 -0.120 0.000 1.227 237 A CA -0.072 52.039 52.037 0.123 0.000 0.885 237 A CB 0.014 19.107 19.000 0.155 0.000 0.933 237 A HN 0.035 nan 8.150 nan 0.000 0.506 238 E N 0.273 120.425 120.200 -0.081 0.000 2.048 238 E HA -0.213 4.133 4.350 -0.006 0.000 0.202 238 E C 2.155 178.596 176.600 -0.266 0.000 1.021 238 E CA 1.314 57.653 56.400 -0.101 0.000 0.825 238 E CB -0.373 29.330 29.700 0.005 0.000 0.756 238 E HN 0.581 nan 8.360 nan 0.000 0.454 239 G N 1.884 110.318 108.800 -0.610 0.000 2.553 239 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.218 239 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.218 239 G C 1.501 175.922 174.900 -0.798 0.000 1.195 239 G CA 0.819 45.140 45.100 -1.299 0.000 0.779 239 G HN 0.197 nan 8.290 nan 0.000 0.577 240 L N 0.655 121.267 121.223 -1.018 0.000 2.043 240 L HA -0.110 4.226 4.340 -0.006 0.000 0.212 240 L C 3.051 179.666 176.870 -0.425 0.000 1.075 240 L CA 1.824 56.002 54.840 -1.103 0.000 0.752 240 L CB -0.310 41.053 42.059 -1.161 0.000 0.891 240 L HN 0.308 nan 8.230 nan 0.000 0.432 241 R N -0.430 119.929 120.500 -0.234 0.000 2.193 241 R HA -0.015 4.322 4.340 -0.006 0.000 0.213 241 R C 2.113 178.423 176.300 0.016 0.000 1.055 241 R CA 0.956 57.040 56.100 -0.027 0.000 0.995 241 R CB -0.356 29.956 30.300 0.022 0.000 0.893 241 R HN 0.395 nan 8.270 nan 0.000 0.459 242 A N 1.042 123.867 122.820 0.008 0.000 1.929 242 A HA -0.077 4.239 4.320 -0.006 0.000 0.216 242 A C 1.774 179.427 177.584 0.115 0.000 1.176 242 A CA 0.843 52.922 52.037 0.070 0.000 0.628 242 A CB -0.415 18.650 19.000 0.108 0.000 0.816 242 A HN 0.130 nan 8.150 nan 0.000 0.444 243 F N 0.239 120.171 119.950 -0.030 0.000 2.113 243 F HA -0.031 4.492 4.527 -0.007 0.000 0.297 243 F C 2.779 178.650 175.800 0.118 0.000 1.103 243 F CA 1.013 59.057 58.000 0.073 0.000 1.248 243 F CB -0.575 38.416 39.000 -0.016 0.000 0.999 243 F HN 0.240 nan 8.300 nan 0.000 0.475 244 A N -0.287 122.649 122.820 0.194 0.000 2.076 244 A HA -0.071 4.245 4.320 -0.006 0.000 0.220 244 A C 2.287 179.906 177.584 0.057 0.000 1.160 244 A CA 1.626 53.725 52.037 0.104 0.000 0.653 244 A CB -1.171 17.861 19.000 0.054 0.000 0.801 244 A HN 0.313 nan 8.150 nan 0.000 0.455 245 A N -1.280 121.577 122.820 0.062 0.000 2.067 245 A HA 0.119 4.435 4.320 -0.006 0.000 0.217 245 A C 2.076 179.673 177.584 0.020 0.000 1.156 245 A CA 1.359 53.409 52.037 0.023 0.000 0.683 245 A CB -0.257 18.752 19.000 0.015 0.000 0.808 245 A HN 0.468 nan 8.150 nan 0.000 0.455 246 M N -0.933 118.702 119.600 0.057 0.000 2.545 246 M HA 0.159 4.635 4.480 -0.006 0.000 0.264 246 M C 0.184 176.446 176.300 -0.064 0.000 1.155 246 M CA 0.492 55.776 55.300 -0.026 0.000 1.162 246 M CB -0.494 32.050 32.600 -0.092 0.000 1.330 246 M HN 0.348 nan 8.290 nan 0.000 0.479 247 H N 0.576 119.655 119.070 0.015 0.000 2.482 247 H HA 0.179 4.731 4.556 -0.006 0.000 0.344 247 H C 0.485 175.833 175.328 0.034 0.000 1.151 247 H CA 0.095 56.174 56.048 0.052 0.000 1.300 247 H CB 2.226 32.073 29.762 0.142 0.000 1.494 247 H HN 0.025 nan 8.280 nan 0.000 0.542 248 K N 0.793 121.283 120.400 0.150 0.000 2.166 248 K HA 0.012 4.328 4.320 -0.006 0.000 0.201 248 K C -0.212 176.465 176.600 0.128 0.000 1.052 248 K CA 0.869 57.213 56.287 0.095 0.000 0.969 248 K CB 0.559 33.099 32.500 0.067 0.000 0.761 248 K HN 0.623 nan 8.250 nan 0.000 0.459 249 E N 0.825 121.147 120.200 0.203 0.000 2.340 249 E HA 0.355 4.701 4.350 -0.006 0.000 0.273 249 E C -1.307 175.436 176.600 0.238 0.000 0.891 249 E CA -0.925 55.594 56.400 0.199 0.000 0.757 249 E CB 2.233 32.050 29.700 0.194 0.000 1.231 249 E HN -0.083 nan 8.360 nan 0.000 0.439 250 L N -0.611 120.735 121.223 0.205 0.000 2.794 250 L HA 0.642 4.978 4.340 -0.006 0.000 0.261 250 L C -1.681 175.322 176.870 0.222 0.000 0.989 250 L CA -0.922 54.050 54.840 0.220 0.000 0.900 250 L CB 0.697 42.881 42.059 0.209 0.000 1.473 250 L HN 0.772 nan 8.230 nan 0.000 0.414 251 I N 1.106 121.822 120.570 0.244 0.000 2.509 251 I HA 0.839 5.005 4.170 -0.006 0.000 0.293 251 I C -1.318 174.942 176.117 0.239 0.000 1.020 251 I CA -0.588 60.849 61.300 0.228 0.000 1.088 251 I CB 2.131 40.268 38.000 0.229 0.000 1.267 251 I HN 0.407 nan 8.210 nan 0.000 0.430 252 V N 6.464 126.497 119.914 0.198 0.000 2.444 252 V HA 0.789 4.905 4.120 -0.006 0.000 0.294 252 V C 0.227 176.411 176.094 0.150 0.000 1.022 252 V CA -0.510 61.894 62.300 0.174 0.000 0.850 252 V CB 1.281 33.154 31.823 0.083 0.000 0.992 252 V HN 0.923 nan 8.190 nan 0.000 0.426 253 A N 3.879 126.800 122.820 0.168 0.000 2.256 253 A HA 0.796 5.112 4.320 -0.006 0.000 0.317 253 A C 0.262 177.900 177.584 0.090 0.000 1.318 253 A CA -0.352 51.765 52.037 0.133 0.000 0.894 253 A CB 0.570 19.667 19.000 0.161 0.000 1.165 253 A HN 0.991 nan 8.150 nan 0.000 0.525 254 S N 1.446 117.151 115.700 0.009 0.000 2.621 254 S HA 0.834 5.301 4.470 -0.006 0.000 0.302 254 S C -0.150 174.319 174.600 -0.219 0.000 1.093 254 S CA -0.621 57.508 58.200 -0.120 0.000 1.017 254 S CB 1.781 64.833 63.200 -0.247 0.000 1.077 254 S HN 0.915 nan 8.310 nan 0.000 0.517 255 S N 0.024 115.521 115.700 -0.339 0.000 2.526 255 S HA 0.600 5.067 4.470 -0.006 0.000 0.293 255 S C -1.353 173.009 174.600 -0.396 0.000 1.092 255 S CA -0.610 57.410 58.200 -0.301 0.000 0.980 255 S CB 0.715 63.752 63.200 -0.272 0.000 1.048 255 S HN 0.695 nan 8.310 nan 0.000 0.483 256 Y N 2.054 122.304 120.300 -0.083 0.000 2.584 256 Y HA 0.300 4.846 4.550 -0.007 0.000 0.254 256 Y C 2.125 177.994 175.900 -0.052 0.000 1.177 256 Y CA -0.200 57.873 58.100 -0.046 0.000 1.216 256 Y CB 0.271 38.628 38.460 -0.172 0.000 1.172 256 Y HN 0.573 nan 8.280 nan 0.000 0.529 257 S N 0.249 115.935 115.700 -0.025 0.000 2.368 257 S HA -0.177 4.290 4.470 -0.006 0.000 0.225 257 S C 1.826 176.170 174.600 -0.427 0.000 1.030 257 S CA 1.703 59.791 58.200 -0.186 0.000 0.999 257 S CB 0.045 63.180 63.200 -0.108 0.000 0.844 257 S HN 0.372 nan 8.310 nan 0.000 0.459 258 K N 1.698 121.983 120.400 -0.191 0.000 2.141 258 K HA 0.102 4.418 4.320 -0.006 0.000 0.202 258 K C 1.609 178.373 176.600 0.273 0.000 1.045 258 K CA 0.991 57.239 56.287 -0.065 0.000 0.971 258 K CB -0.246 32.194 32.500 -0.101 0.000 0.795 258 K HN 0.368 nan 8.250 nan 0.000 0.459 259 N N -0.049 118.897 118.700 0.410 0.000 2.512 259 N HA -0.103 4.634 4.740 -0.006 0.000 0.183 259 N C 0.552 176.232 175.510 0.283 0.000 1.073 259 N CA 1.050 54.335 53.050 0.391 0.000 0.911 259 N CB -0.162 38.540 38.487 0.359 0.000 0.964 259 N HN 0.117 nan 8.380 nan 0.000 0.447 260 F N -0.992 119.048 119.950 0.150 0.000 2.746 260 F HA 0.434 4.959 4.527 -0.004 0.000 0.320 260 F C 1.572 177.352 175.800 -0.033 0.000 1.097 260 F CA -0.115 57.919 58.000 0.056 0.000 1.195 260 F CB 0.479 39.400 39.000 -0.132 0.000 1.056 260 F HN 0.136 nan 8.300 nan 0.000 0.562 261 G N 1.356 110.146 108.800 -0.015 0.000 2.225 261 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.267 261 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.267 261 G C 0.641 175.437 174.900 -0.175 0.000 1.024 261 G CA 0.429 45.434 45.100 -0.158 0.000 0.784 261 G HN 0.417 nan 8.290 nan 0.000 0.507 262 L N -0.305 120.791 121.223 -0.213 0.000 2.783 262 L HA 0.254 4.591 4.340 -0.006 0.000 0.236 262 L C 2.219 179.054 176.870 -0.058 0.000 1.225 262 L CA -0.692 54.106 54.840 -0.069 0.000 1.026 262 L CB -0.404 41.641 42.059 -0.024 0.000 1.314 262 L HN 0.330 nan 8.230 nan 0.000 0.489 263 Y N 0.867 121.218 120.300 0.086 0.000 2.064 263 Y HA -0.434 4.112 4.550 -0.007 0.000 0.262 263 Y C 2.476 178.398 175.900 0.037 0.000 1.243 263 Y CA 2.111 60.244 58.100 0.054 0.000 1.096 263 Y CB -0.906 37.587 38.460 0.054 0.000 0.915 263 Y HN 0.564 nan 8.280 nan 0.000 0.505 264 N N -0.374 118.456 118.700 0.217 0.000 2.461 264 N HA -0.092 4.644 4.740 -0.006 0.000 0.188 264 N C 0.766 176.318 175.510 0.070 0.000 1.134 264 N CA 1.015 54.138 53.050 0.120 0.000 0.878 264 N CB -0.351 38.197 38.487 0.101 0.000 0.972 264 N HN 0.435 nan 8.380 nan 0.000 0.456 265 E N 0.564 120.802 120.200 0.064 0.000 2.474 265 E HA 0.063 4.409 4.350 -0.006 0.000 0.194 265 E C -0.310 176.287 176.600 -0.005 0.000 1.041 265 E CA -0.109 56.315 56.400 0.039 0.000 0.874 265 E CB 0.143 29.886 29.700 0.071 0.000 0.914 265 E HN 0.169 nan 8.360 nan 0.000 0.498 266 R N -0.030 120.470 120.500 -0.001 0.000 2.730 266 R HA -0.120 4.216 4.340 -0.006 0.000 0.290 266 R C -0.815 175.456 176.300 -0.048 0.000 0.964 266 R CA 0.233 56.318 56.100 -0.025 0.000 0.782 266 R CB -2.867 27.400 30.300 -0.055 0.000 2.060 266 R HN -0.073 nan 8.270 nan 0.000 0.503 267 V N 0.765 120.673 119.914 -0.010 0.000 2.443 267 V HA 0.916 5.032 4.120 -0.006 0.000 0.293 267 V C 0.984 177.179 176.094 0.169 0.000 1.021 267 V CA -0.066 62.255 62.300 0.035 0.000 0.848 267 V CB 2.287 34.121 31.823 0.019 0.000 0.998 267 V HN 0.811 nan 8.190 nan 0.000 0.424 268 G N 2.637 111.565 108.800 0.213 0.000 2.663 268 G HA2 0.915 4.871 3.960 -0.006 0.000 0.299 268 G HA3 0.915 4.871 3.960 -0.006 0.000 0.299 268 G C -1.496 173.602 174.900 0.330 0.000 1.372 268 G CA -0.148 45.071 45.100 0.198 0.000 0.781 268 G HN 1.173 nan 8.290 nan 0.000 0.491 269 A N -1.561 121.377 122.820 0.196 0.000 2.515 269 A HA 0.655 4.972 4.320 -0.006 0.000 0.298 269 A C -1.105 176.562 177.584 0.140 0.000 1.059 269 A CA -0.384 51.794 52.037 0.234 0.000 0.698 269 A CB 1.515 20.615 19.000 0.166 0.000 1.289 269 A HN 1.796 nan 8.150 nan 0.000 0.404 270 C N 2.021 121.424 119.300 0.173 0.000 2.293 270 C HA 0.778 5.234 4.460 -0.006 0.000 0.323 270 C C -0.036 175.046 174.990 0.153 0.000 1.240 270 C CA 0.017 59.127 59.018 0.154 0.000 1.497 270 C CB -0.548 27.290 27.740 0.162 0.000 2.171 270 C HN 0.796 nan 8.230 nan 0.000 0.465 271 T N 6.662 121.291 114.554 0.125 0.000 2.771 271 T HA 0.482 4.828 4.350 -0.006 0.000 0.281 271 T C -0.652 174.125 174.700 0.129 0.000 0.982 271 T CA -0.266 61.905 62.100 0.118 0.000 0.978 271 T CB 1.214 70.154 68.868 0.120 0.000 0.930 271 T HN 0.576 nan 8.240 nan 0.000 0.447 272 L N 5.168 126.443 121.223 0.087 0.000 2.287 272 L HA 0.668 5.005 4.340 -0.006 0.000 0.287 272 L C -0.918 175.987 176.870 0.058 0.000 1.022 272 L CA -0.398 54.486 54.840 0.073 0.000 0.814 272 L CB 1.134 43.215 42.059 0.036 0.000 1.217 272 L HN 0.437 nan 8.230 nan 0.000 0.420 273 V N 4.632 124.600 119.914 0.090 0.000 2.555 273 V HA 0.954 5.071 4.120 -0.006 0.000 0.302 273 V C -0.016 176.125 176.094 0.078 0.000 1.038 273 V CA -0.244 62.085 62.300 0.048 0.000 0.887 273 V CB 1.306 33.150 31.823 0.034 0.000 0.991 273 V HN 0.960 nan 8.190 nan 0.000 0.434 274 A N 2.822 125.672 122.820 0.050 0.000 2.530 274 A HA 0.895 5.211 4.320 -0.006 0.000 0.288 274 A C 0.996 178.604 177.584 0.040 0.000 1.172 274 A CA 0.054 52.134 52.037 0.071 0.000 0.733 274 A CB 1.294 20.344 19.000 0.084 0.000 1.320 274 A HN 1.232 nan 8.150 nan 0.000 0.419 275 A N -0.128 122.721 122.820 0.048 0.000 1.917 275 A HA 0.113 4.430 4.320 -0.006 0.000 0.219 275 A C 0.704 178.294 177.584 0.010 0.000 1.182 275 A CA 2.696 54.749 52.037 0.028 0.000 0.633 275 A CB -0.847 18.172 19.000 0.032 0.000 0.819 275 A HN 1.164 nan 8.150 nan 0.000 0.448 276 D N -4.951 115.458 120.400 0.015 0.000 2.652 276 D HA 0.479 5.116 4.640 -0.006 0.000 0.285 276 D C 0.575 176.879 176.300 0.006 0.000 1.173 276 D CA 0.075 54.077 54.000 0.004 0.000 0.981 276 D CB 0.446 41.251 40.800 0.008 0.000 1.440 276 D HN -0.097 nan 8.370 nan 0.000 0.485 277 S N -0.823 114.876 115.700 -0.001 0.000 2.371 277 S HA -0.172 4.295 4.470 -0.006 0.000 0.224 277 S C 1.514 176.125 174.600 0.017 0.000 1.029 277 S CA 0.860 59.060 58.200 -0.001 0.000 0.978 277 S CB -0.460 62.734 63.200 -0.008 0.000 0.833 277 S HN 0.635 nan 8.310 nan 0.000 0.466 278 E N 1.739 121.952 120.200 0.022 0.000 2.058 278 E HA -0.170 4.176 4.350 -0.006 0.000 0.194 278 E C 1.861 178.490 176.600 0.048 0.000 0.997 278 E CA 1.723 58.142 56.400 0.033 0.000 0.801 278 E CB -0.563 29.154 29.700 0.028 0.000 0.746 278 E HN 0.484 nan 8.360 nan 0.000 0.450 279 T N 1.288 115.871 114.554 0.048 0.000 2.595 279 T HA -0.155 4.192 4.350 -0.006 0.000 0.264 279 T C 1.955 176.708 174.700 0.088 0.000 1.058 279 T CA 1.666 63.806 62.100 0.067 0.000 1.166 279 T CB -0.723 68.183 68.868 0.062 0.000 0.863 279 T HN 0.103 nan 8.240 nan 0.000 0.415 280 V N 1.971 121.927 119.914 0.070 0.000 2.453 280 V HA -0.230 3.886 4.120 -0.006 0.000 0.252 280 V C 2.052 178.209 176.094 0.104 0.000 1.068 280 V CA 2.127 64.471 62.300 0.074 0.000 1.070 280 V CB -0.643 31.190 31.823 0.017 0.000 0.664 280 V HN 0.411 nan 8.190 nan 0.000 0.461 281 D N -0.557 119.896 120.400 0.088 0.000 2.117 281 D HA -0.144 4.493 4.640 -0.006 0.000 0.197 281 D C 2.388 178.789 176.300 0.169 0.000 0.987 281 D CA 1.312 55.388 54.000 0.126 0.000 0.829 281 D CB -0.228 40.623 40.800 0.084 0.000 0.961 281 D HN 0.413 nan 8.370 nan 0.000 0.460 282 R N 0.272 120.852 120.500 0.134 0.000 2.066 282 R HA -0.011 4.325 4.340 -0.006 0.000 0.232 282 R C 2.227 178.630 176.300 0.171 0.000 1.131 282 R CA 1.300 57.477 56.100 0.129 0.000 0.955 282 R CB -0.196 30.167 30.300 0.104 0.000 0.851 282 R HN 0.096 nan 8.270 nan 0.000 0.432 283 A N 0.171 123.119 122.820 0.212 0.000 1.933 283 A HA -0.189 4.128 4.320 -0.006 0.000 0.218 283 A C 1.935 179.669 177.584 0.250 0.000 1.175 283 A CA 1.064 53.286 52.037 0.310 0.000 0.628 283 A CB -0.645 18.566 19.000 0.350 0.000 0.814 283 A HN 0.371 nan 8.150 nan 0.000 0.444 284 F N 1.997 121.957 119.950 0.018 0.000 2.126 284 F HA -0.213 4.310 4.527 -0.006 0.000 0.299 284 F C 2.839 178.638 175.800 -0.002 0.000 1.096 284 F CA 1.688 59.659 58.000 -0.047 0.000 1.255 284 F CB -0.451 38.532 39.000 -0.028 0.000 0.997 284 F HN 0.354 nan 8.300 nan 0.000 0.479 285 S N -0.465 115.258 115.700 0.039 0.000 2.387 285 S HA -0.261 4.206 4.470 -0.006 0.000 0.230 285 S C 1.895 176.455 174.600 -0.066 0.000 1.035 285 S CA 1.335 59.512 58.200 -0.038 0.000 1.014 285 S CB -0.642 62.582 63.200 0.040 0.000 0.836 285 S HN 0.514 nan 8.310 nan 0.000 0.466 286 Q N 0.510 120.331 119.800 0.034 0.000 2.123 286 Q HA 0.087 4.424 4.340 -0.006 0.000 0.199 286 Q C 2.207 178.264 176.000 0.094 0.000 0.966 286 Q CA 1.353 57.224 55.803 0.113 0.000 0.845 286 Q CB -0.442 28.444 28.738 0.247 0.000 0.907 286 Q HN 0.783 nan 8.270 nan 0.000 0.439 287 M N 0.747 120.321 119.600 -0.044 0.000 2.175 287 M HA -0.159 4.317 4.480 -0.006 0.000 0.264 287 M C 1.724 177.847 176.300 -0.294 0.000 1.063 287 M CA 1.497 56.672 55.300 -0.209 0.000 1.119 287 M CB 0.108 32.388 32.600 -0.533 0.000 1.377 287 M HN -0.041 nan 8.290 nan 0.000 0.415 288 K N 0.344 120.475 120.400 -0.449 0.000 2.057 288 K HA -0.078 4.238 4.320 -0.006 0.000 0.206 288 K C 2.068 178.540 176.600 -0.213 0.000 1.050 288 K CA 1.363 57.428 56.287 -0.370 0.000 0.935 288 K CB -0.371 31.906 32.500 -0.372 0.000 0.715 288 K HN 0.470 nan 8.250 nan 0.000 0.439 289 A N 1.726 124.459 122.820 -0.145 0.000 1.940 289 A HA -0.160 4.156 4.320 -0.006 0.000 0.219 289 A C 2.368 179.897 177.584 -0.091 0.000 1.176 289 A CA 1.957 53.938 52.037 -0.094 0.000 0.631 289 A CB -0.618 18.355 19.000 -0.046 0.000 0.814 289 A HN 0.350 nan 8.150 nan 0.000 0.446 290 A N -0.619 122.160 122.820 -0.068 0.000 2.015 290 A HA 0.042 4.358 4.320 -0.006 0.000 0.219 290 A C 2.052 179.553 177.584 -0.138 0.000 1.163 290 A CA 1.322 53.328 52.037 -0.051 0.000 0.646 290 A CB -0.473 18.549 19.000 0.037 0.000 0.806 290 A HN 0.503 nan 8.150 nan 0.000 0.448 291 I N -1.186 119.249 120.570 -0.225 0.000 2.333 291 I HA -0.158 4.008 4.170 -0.006 0.000 0.246 291 I C 2.559 178.394 176.117 -0.469 0.000 1.106 291 I CA 1.331 62.364 61.300 -0.444 0.000 1.411 291 I CB -0.143 37.606 38.000 -0.418 0.000 1.082 291 I HN 0.283 nan 8.210 nan 0.000 0.420 292 R N 1.921 122.249 120.500 -0.288 0.000 2.127 292 R HA -0.127 4.210 4.340 -0.006 0.000 0.238 292 R C 1.818 178.013 176.300 -0.176 0.000 1.134 292 R CA 1.915 57.884 56.100 -0.219 0.000 0.975 292 R CB -0.484 29.723 30.300 -0.155 0.000 0.865 292 R HN 0.345 nan 8.270 nan 0.000 0.447 293 A N -1.076 121.655 122.820 -0.149 0.000 2.275 293 A HA 0.115 4.431 4.320 -0.006 0.000 0.212 293 A C 1.461 178.994 177.584 -0.086 0.000 1.201 293 A CA 0.496 52.477 52.037 -0.094 0.000 0.843 293 A CB -0.576 18.388 19.000 -0.061 0.000 0.873 293 A HN 0.618 nan 8.150 nan 0.000 0.492 294 N N -1.396 117.214 118.700 -0.150 0.000 2.660 294 N HA 0.059 4.796 4.740 -0.006 0.000 0.231 294 N C 1.224 176.716 175.510 -0.031 0.000 1.022 294 N CA 0.759 53.755 53.050 -0.090 0.000 1.178 294 N CB 0.102 38.523 38.487 -0.111 0.000 1.536 294 N HN 0.394 nan 8.380 nan 0.000 0.582 295 Y N -1.313 118.985 120.300 -0.002 0.000 2.500 295 Y HA 0.576 5.123 4.550 -0.006 0.000 0.246 295 Y C 1.161 177.058 175.900 -0.005 0.000 1.146 295 Y CA 0.083 58.184 58.100 0.001 0.000 1.230 295 Y CB 0.108 38.572 38.460 0.007 0.000 1.214 295 Y HN 0.171 nan 8.280 nan 0.000 0.526 296 S N 0.872 116.439 115.700 -0.221 0.000 1.764 296 S HA -0.289 4.178 4.470 -0.006 0.000 0.248 296 S C -0.228 174.309 174.600 -0.104 0.000 0.823 296 S CA 1.701 59.818 58.200 -0.139 0.000 1.642 296 S CB -1.854 61.308 63.200 -0.064 0.000 1.142 296 S HN 1.007 nan 8.310 nan 0.000 0.495 297 N N 1.283 120.049 118.700 0.110 0.000 2.710 297 N HA 0.711 5.447 4.740 -0.006 0.000 0.257 297 N C -3.431 172.275 175.510 0.327 0.000 1.327 297 N CA -1.195 51.964 53.050 0.182 0.000 0.861 297 N CB 1.434 39.977 38.487 0.093 0.000 1.532 297 N HN 0.339 nan 8.380 nan 0.000 0.499 298 P HA 0.441 nan 4.420 nan 0.000 0.282 298 P C -2.720 174.574 177.300 -0.010 0.000 1.259 298 P CA -1.539 61.602 63.100 0.068 0.000 0.826 298 P CB 0.018 31.722 31.700 0.005 0.000 1.064 299 P HA 0.094 nan 4.420 nan 0.000 0.270 299 P C 0.544 177.791 177.300 -0.088 0.000 1.242 299 P CA 0.116 63.179 63.100 -0.062 0.000 0.768 299 P CB 0.303 31.955 31.700 -0.080 0.000 0.820 300 A N 3.591 126.378 122.820 -0.055 0.000 1.898 300 A HA -0.239 4.078 4.320 -0.006 0.000 0.216 300 A C 2.060 179.589 177.584 -0.091 0.000 1.181 300 A CA 1.756 53.744 52.037 -0.081 0.000 0.620 300 A CB -1.633 17.339 19.000 -0.047 0.000 0.819 300 A HN 0.629 nan 8.150 nan 0.000 0.442 301 H N -0.407 118.601 119.070 -0.102 0.000 2.394 301 H HA -0.210 4.342 4.556 -0.006 0.000 0.289 301 H C 2.246 177.505 175.328 -0.114 0.000 1.082 301 H CA 2.891 58.885 56.048 -0.089 0.000 1.140 301 H CB -0.774 28.950 29.762 -0.063 0.000 1.390 301 H HN 0.350 nan 8.280 nan 0.000 0.579 302 G N -0.720 107.997 108.800 -0.138 0.000 2.440 302 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.218 302 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.218 302 G C 1.833 176.547 174.900 -0.311 0.000 1.154 302 G CA 1.275 46.250 45.100 -0.207 0.000 0.767 302 G HN 0.679 nan 8.290 nan 0.000 0.552 303 A N 0.205 122.813 122.820 -0.354 0.000 2.014 303 A HA 0.164 4.480 4.320 -0.006 0.000 0.218 303 A C 2.644 180.037 177.584 -0.318 0.000 1.163 303 A CA 1.932 53.679 52.037 -0.484 0.000 0.652 303 A CB -0.390 18.043 19.000 -0.944 0.000 0.808 303 A HN 0.294 nan 8.150 nan 0.000 0.449 304 S N -0.500 115.030 115.700 -0.284 0.000 2.368 304 S HA -0.116 4.351 4.470 -0.006 0.000 0.224 304 S C 1.937 176.403 174.600 -0.224 0.000 1.029 304 S CA 1.367 59.444 58.200 -0.205 0.000 0.988 304 S CB -0.352 62.737 63.200 -0.184 0.000 0.838 304 S HN 0.356 nan 8.310 nan 0.000 0.462 305 V N 1.421 121.147 119.914 -0.313 0.000 2.233 305 V HA -0.175 3.942 4.120 -0.006 0.000 0.247 305 V C 2.333 178.231 176.094 -0.327 0.000 1.050 305 V CA 1.747 63.873 62.300 -0.291 0.000 1.010 305 V CB -0.834 30.805 31.823 -0.306 0.000 0.637 305 V HN 0.335 nan 8.190 nan 0.000 0.444 306 V N 0.311 119.918 119.914 -0.512 0.000 2.324 306 V HA -0.335 3.782 4.120 -0.006 0.000 0.250 306 V C 2.655 178.436 176.094 -0.521 0.000 1.060 306 V CA 2.335 64.127 62.300 -0.846 0.000 1.042 306 V CB -1.210 29.883 31.823 -1.218 0.000 0.650 306 V HN 0.595 nan 8.190 nan 0.000 0.450 307 A N -0.921 121.725 122.820 -0.290 0.000 1.929 307 A HA -0.181 4.136 4.320 -0.006 0.000 0.216 307 A C 2.381 179.863 177.584 -0.169 0.000 1.176 307 A CA 2.208 54.138 52.037 -0.179 0.000 0.628 307 A CB -0.832 18.139 19.000 -0.048 0.000 0.816 307 A HN 0.496 nan 8.150 nan 0.000 0.444 308 T N 0.407 114.858 114.554 -0.171 0.000 2.708 308 T HA -0.101 4.245 4.350 -0.006 0.000 0.266 308 T C 1.781 176.371 174.700 -0.183 0.000 1.037 308 T CA 1.611 63.602 62.100 -0.182 0.000 1.146 308 T CB -0.390 68.374 68.868 -0.173 0.000 0.865 308 T HN 0.428 nan 8.240 nan 0.000 0.435 309 I N 0.612 121.082 120.570 -0.168 0.000 2.252 309 I HA -0.098 4.068 4.170 -0.006 0.000 0.245 309 I C 2.092 178.149 176.117 -0.100 0.000 1.102 309 I CA 1.161 62.395 61.300 -0.111 0.000 1.385 309 I CB -0.288 37.679 38.000 -0.056 0.000 1.064 309 I HN 0.202 nan 8.210 nan 0.000 0.414 310 L N -0.574 120.554 121.223 -0.159 0.000 2.313 310 L HA -0.065 4.272 4.340 -0.006 0.000 0.214 310 L C 2.278 179.100 176.870 -0.080 0.000 1.119 310 L CA 0.704 55.472 54.840 -0.120 0.000 0.809 310 L CB -0.323 41.622 42.059 -0.190 0.000 0.933 310 L HN 0.112 nan 8.230 nan 0.000 0.449 311 S N -0.752 114.888 115.700 -0.099 0.000 2.528 311 S HA 0.022 4.488 4.470 -0.006 0.000 0.219 311 S C 0.773 175.327 174.600 -0.076 0.000 0.985 311 S CA 0.074 58.226 58.200 -0.080 0.000 0.914 311 S CB -0.188 62.959 63.200 -0.088 0.000 0.776 311 S HN 0.337 nan 8.310 nan 0.000 0.526 312 N N 1.451 120.101 118.700 -0.083 0.000 2.417 312 N HA 0.125 4.861 4.740 -0.006 0.000 0.274 312 N C -0.362 175.125 175.510 -0.038 0.000 0.987 312 N CA -0.182 52.820 53.050 -0.079 0.000 0.912 312 N CB 1.326 39.735 38.487 -0.129 0.000 1.177 312 N HN -0.147 nan 8.380 nan 0.000 0.490 313 D N 3.043 123.427 120.400 -0.028 0.000 2.133 313 D HA -0.156 4.481 4.640 -0.006 0.000 0.195 313 D C 1.502 177.800 176.300 -0.005 0.000 0.997 313 D CA 1.455 55.449 54.000 -0.010 0.000 0.840 313 D CB 0.013 40.806 40.800 -0.013 0.000 0.947 313 D HN 0.713 nan 8.370 nan 0.000 0.452 314 A N 0.783 123.595 122.820 -0.015 0.000 1.855 314 A HA -0.079 4.237 4.320 -0.006 0.000 0.215 314 A C 2.449 180.033 177.584 0.002 0.000 1.191 314 A CA 0.718 52.748 52.037 -0.010 0.000 0.613 314 A CB -0.779 18.211 19.000 -0.018 0.000 0.829 314 A HN 0.171 nan 8.150 nan 0.000 0.442 315 L N -1.006 120.214 121.223 -0.005 0.000 2.042 315 L HA -0.209 4.127 4.340 -0.006 0.000 0.210 315 L C 2.846 179.763 176.870 0.078 0.000 1.076 315 L CA 1.952 56.802 54.840 0.017 0.000 0.749 315 L CB -0.508 41.536 42.059 -0.024 0.000 0.893 315 L HN 0.510 nan 8.230 nan 0.000 0.432 316 R N 0.223 120.771 120.500 0.080 0.000 2.091 316 R HA -0.191 4.145 4.340 -0.006 0.000 0.238 316 R C 2.344 178.736 176.300 0.153 0.000 1.136 316 R CA 1.564 57.771 56.100 0.178 0.000 0.959 316 R CB -0.253 30.128 30.300 0.136 0.000 0.856 316 R HN 0.338 nan 8.270 nan 0.000 0.437 317 A N 0.882 123.735 122.820 0.054 0.000 1.908 317 A HA -0.168 4.148 4.320 -0.006 0.000 0.218 317 A C 2.174 179.736 177.584 -0.036 0.000 1.181 317 A CA 1.662 53.695 52.037 -0.006 0.000 0.627 317 A CB -0.550 18.441 19.000 -0.014 0.000 0.818 317 A HN 0.399 nan 8.150 nan 0.000 0.445 318 I N -2.399 118.170 120.570 -0.001 0.000 2.202 318 I HA -0.252 3.914 4.170 -0.006 0.000 0.242 318 I C 2.416 178.510 176.117 -0.038 0.000 1.091 318 I CA 1.608 62.899 61.300 -0.016 0.000 1.368 318 I CB -0.365 37.643 38.000 0.013 0.000 1.058 318 I HN 0.755 nan 8.210 nan 0.000 0.410 319 W N 2.451 123.665 121.300 -0.142 0.000 2.333 319 W HA -0.217 4.443 4.660 -0.001 0.000 0.316 319 W C 2.319 178.675 176.519 -0.271 0.000 1.215 319 W CA 1.584 58.791 57.345 -0.231 0.000 1.278 319 W CB -0.382 28.906 29.460 -0.288 0.000 1.154 319 W HN 0.055 nan 8.180 nan 0.000 0.486 320 E N -0.172 119.587 120.200 -0.735 0.000 2.160 320 E HA -0.324 4.022 4.350 -0.006 0.000 0.195 320 E C 1.948 178.165 176.600 -0.638 0.000 0.991 320 E CA 1.662 57.495 56.400 -0.945 0.000 0.810 320 E CB -0.338 29.056 29.700 -0.509 0.000 0.742 320 E HN 0.357 nan 8.360 nan 0.000 0.466 321 Q N 1.192 120.747 119.800 -0.408 0.000 2.137 321 Q HA -0.116 4.221 4.340 -0.006 0.000 0.198 321 Q C 1.639 177.453 176.000 -0.309 0.000 0.960 321 Q CA 1.293 56.921 55.803 -0.292 0.000 0.847 321 Q CB 0.143 28.775 28.738 -0.178 0.000 0.915 321 Q HN 0.263 nan 8.270 nan 0.000 0.448 322 E N -0.096 119.909 120.200 -0.325 0.000 2.110 322 E HA -0.191 4.156 4.350 -0.006 0.000 0.193 322 E C 1.865 178.222 176.600 -0.405 0.000 0.988 322 E CA 1.112 57.342 56.400 -0.283 0.000 0.804 322 E CB -0.207 29.375 29.700 -0.195 0.000 0.745 322 E HN 0.287 nan 8.360 nan 0.000 0.458 323 L N 1.222 122.068 121.223 -0.629 0.000 2.027 323 L HA -0.145 4.191 4.340 -0.006 0.000 0.206 323 L C 2.633 179.152 176.870 -0.586 0.000 1.074 323 L CA 2.336 56.742 54.840 -0.722 0.000 0.745 323 L CB -0.887 40.553 42.059 -1.032 0.000 0.898 323 L HN 0.125 nan 8.230 nan 0.000 0.433 324 T N -2.529 111.736 114.554 -0.482 0.000 2.962 324 T HA -0.154 4.192 4.350 -0.006 0.000 0.270 324 T C 1.551 176.102 174.700 -0.248 0.000 1.088 324 T CA 1.522 63.419 62.100 -0.338 0.000 1.127 324 T CB -0.473 68.233 68.868 -0.269 0.000 0.883 324 T HN 0.418 nan 8.240 nan 0.000 0.493 325 D N 0.741 120.997 120.400 -0.239 0.000 2.123 325 D HA 0.047 4.683 4.640 -0.006 0.000 0.200 325 D C 2.181 178.402 176.300 -0.131 0.000 0.976 325 D CA 0.986 54.898 54.000 -0.147 0.000 0.831 325 D CB -0.316 40.417 40.800 -0.111 0.000 0.974 325 D HN 0.464 nan 8.370 nan 0.000 0.469 326 M N 0.270 119.702 119.600 -0.280 0.000 2.059 326 M HA -0.153 4.323 4.480 -0.006 0.000 0.259 326 M C 2.404 178.636 176.300 -0.114 0.000 1.072 326 M CA 1.289 56.352 55.300 -0.395 0.000 1.117 326 M CB -0.279 31.863 32.600 -0.763 0.000 1.320 326 M HN -0.078 nan 8.290 nan 0.000 0.408 327 R N 0.777 121.148 120.500 -0.215 0.000 2.094 327 R HA -0.224 4.112 4.340 -0.006 0.000 0.239 327 R C 2.023 178.312 176.300 -0.017 0.000 1.137 327 R CA 2.209 58.251 56.100 -0.098 0.000 0.943 327 R CB -0.265 29.907 30.300 -0.213 0.000 0.850 327 R HN 0.522 nan 8.270 nan 0.000 0.433 328 Q N -0.427 119.344 119.800 -0.049 0.000 2.224 328 Q HA -0.146 4.190 4.340 -0.006 0.000 0.203 328 Q C 2.174 178.190 176.000 0.026 0.000 0.970 328 Q CA 1.180 56.974 55.803 -0.014 0.000 0.865 328 Q CB -0.203 28.515 28.738 -0.033 0.000 0.922 328 Q HN 0.345 nan 8.270 nan 0.000 0.445 329 R N 1.055 121.592 120.500 0.062 0.000 2.115 329 R HA -0.075 4.261 4.340 -0.006 0.000 0.226 329 R C 1.927 178.282 176.300 0.093 0.000 1.100 329 R CA 0.827 56.983 56.100 0.092 0.000 0.980 329 R CB -0.018 30.376 30.300 0.156 0.000 0.875 329 R HN 0.254 nan 8.270 nan 0.000 0.445 330 I N 0.770 121.416 120.570 0.126 0.000 2.252 330 I HA -0.252 3.915 4.170 -0.006 0.000 0.245 330 I C 2.320 178.470 176.117 0.055 0.000 1.102 330 I CA 1.233 62.590 61.300 0.095 0.000 1.385 330 I CB -0.201 37.876 38.000 0.129 0.000 1.064 330 I HN 0.238 nan 8.210 nan 0.000 0.414 331 Q N 0.187 120.020 119.800 0.055 0.000 2.135 331 Q HA -0.232 4.104 4.340 -0.006 0.000 0.204 331 Q C 2.354 178.377 176.000 0.038 0.000 0.981 331 Q CA 1.237 57.067 55.803 0.044 0.000 0.856 331 Q CB -0.226 28.532 28.738 0.034 0.000 0.902 331 Q HN 0.401 nan 8.270 nan 0.000 0.425 332 R N 0.292 120.812 120.500 0.034 0.000 2.066 332 R HA -0.093 4.244 4.340 -0.006 0.000 0.232 332 R C 2.015 178.333 176.300 0.030 0.000 1.131 332 R CA 1.115 57.231 56.100 0.028 0.000 0.955 332 R CB 0.020 30.334 30.300 0.023 0.000 0.851 332 R HN 0.251 nan 8.270 nan 0.000 0.432 333 M N 0.980 120.595 119.600 0.025 0.000 2.213 333 M HA -0.165 4.311 4.480 -0.006 0.000 0.263 333 M C 2.237 178.564 176.300 0.045 0.000 1.062 333 M CA 1.609 56.918 55.300 0.015 0.000 1.105 333 M CB -0.931 31.654 32.600 -0.025 0.000 1.385 333 M HN 0.230 nan 8.290 nan 0.000 0.417 334 R N 0.245 120.775 120.500 0.049 0.000 2.092 334 R HA -0.119 4.218 4.340 -0.006 0.000 0.231 334 R C 1.875 178.236 176.300 0.102 0.000 1.119 334 R CA 1.180 57.334 56.100 0.090 0.000 0.970 334 R CB -0.497 29.849 30.300 0.076 0.000 0.864 334 R HN 0.407 nan 8.270 nan 0.000 0.440 335 Q N 0.892 120.729 119.800 0.063 0.000 2.046 335 Q HA -0.131 4.206 4.340 -0.006 0.000 0.200 335 Q C 2.289 178.315 176.000 0.043 0.000 0.975 335 Q CA 1.199 57.027 55.803 0.042 0.000 0.836 335 Q CB -0.327 28.428 28.738 0.028 0.000 0.896 335 Q HN 0.313 nan 8.270 nan 0.000 0.428 336 L N 0.637 121.893 121.223 0.054 0.000 2.079 336 L HA -0.186 4.150 4.340 -0.006 0.000 0.210 336 L C 2.209 179.129 176.870 0.083 0.000 1.081 336 L CA 1.528 56.399 54.840 0.052 0.000 0.752 336 L CB -0.652 41.434 42.059 0.044 0.000 0.896 336 L HN 0.085 nan 8.230 nan 0.000 0.433 337 F N -0.804 119.105 119.950 -0.068 0.000 2.075 337 F HA -0.186 4.336 4.527 -0.007 0.000 0.297 337 F C 2.264 177.986 175.800 -0.130 0.000 1.113 337 F CA 1.914 59.852 58.000 -0.104 0.000 1.218 337 F CB -0.856 38.078 39.000 -0.109 0.000 0.984 337 F HN -0.087 nan 8.300 nan 0.000 0.472 338 V N 1.001 120.817 119.914 -0.164 0.000 2.287 338 V HA -0.383 3.733 4.120 -0.006 0.000 0.248 338 V C 2.102 178.079 176.094 -0.194 0.000 1.053 338 V CA 2.511 64.651 62.300 -0.267 0.000 1.027 338 V CB -0.998 30.754 31.823 -0.119 0.000 0.646 338 V HN 0.410 nan 8.190 nan 0.000 0.447 339 N N -0.376 118.265 118.700 -0.099 0.000 2.058 339 N HA -0.176 4.561 4.740 -0.006 0.000 0.191 339 N C 1.784 177.244 175.510 -0.083 0.000 1.037 339 N CA 1.873 54.882 53.050 -0.069 0.000 0.848 339 N CB -0.341 38.127 38.487 -0.031 0.000 1.021 339 N HN 0.436 nan 8.380 nan 0.000 0.422 340 T N 1.487 115.992 114.554 -0.081 0.000 2.803 340 T HA -0.081 4.265 4.350 -0.006 0.000 0.269 340 T C 1.944 176.566 174.700 -0.131 0.000 1.052 340 T CA 0.704 62.758 62.100 -0.076 0.000 1.136 340 T CB -0.226 68.618 68.868 -0.040 0.000 0.864 340 T HN 0.161 nan 8.240 nan 0.000 0.467 341 L N 0.598 121.674 121.223 -0.244 0.000 2.017 341 L HA -0.126 4.210 4.340 -0.006 0.000 0.208 341 L C 3.068 179.835 176.870 -0.171 0.000 1.073 341 L CA 1.302 55.947 54.840 -0.325 0.000 0.745 341 L CB -0.499 41.178 42.059 -0.636 0.000 0.894 341 L HN 0.264 nan 8.230 nan 0.000 0.432 342 Q N 0.669 120.391 119.800 -0.131 0.000 1.975 342 Q HA -0.304 4.032 4.340 -0.006 0.000 0.205 342 Q C 1.974 177.945 176.000 -0.047 0.000 0.990 342 Q CA 2.345 58.112 55.803 -0.060 0.000 0.845 342 Q CB -0.298 28.411 28.738 -0.048 0.000 0.913 342 Q HN 0.581 nan 8.270 nan 0.000 0.420 343 E N 0.134 120.305 120.200 -0.049 0.000 2.393 343 E HA -0.201 4.145 4.350 -0.006 0.000 0.201 343 E C 0.970 177.550 176.600 -0.034 0.000 1.025 343 E CA 1.141 57.520 56.400 -0.034 0.000 0.856 343 E CB 0.038 29.721 29.700 -0.030 0.000 0.771 343 E HN 0.090 nan 8.360 nan 0.000 0.526 344 K N -0.333 120.037 120.400 -0.050 0.000 2.397 344 K HA 0.158 4.474 4.320 -0.006 0.000 0.202 344 K C 0.233 176.812 176.600 -0.035 0.000 1.022 344 K CA 0.531 56.790 56.287 -0.045 0.000 1.141 344 K CB 0.698 33.160 32.500 -0.063 0.000 0.857 344 K HN 0.269 nan 8.250 nan 0.000 0.514 345 G N 1.096 109.881 108.800 -0.025 0.000 2.351 345 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.297 345 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.297 345 G C -0.035 174.867 174.900 0.003 0.000 1.054 345 G CA 0.105 45.201 45.100 -0.007 0.000 1.123 345 G HN 0.408 nan 8.290 nan 0.000 0.512 346 A N 0.364 123.190 122.820 0.011 0.000 2.401 346 A HA 0.621 4.938 4.320 -0.006 0.000 0.259 346 A C 1.459 179.097 177.584 0.089 0.000 1.103 346 A CA 0.434 52.509 52.037 0.063 0.000 0.789 346 A CB 0.366 19.430 19.000 0.107 0.000 1.035 346 A HN 0.446 nan 8.150 nan 0.000 0.491 347 N N 1.158 119.915 118.700 0.095 0.000 2.000 347 N HA -0.142 4.595 4.740 -0.006 0.000 0.198 347 N C 0.821 176.358 175.510 0.044 0.000 1.057 347 N CA 1.524 54.611 53.050 0.061 0.000 0.858 347 N CB -0.505 38.015 38.487 0.055 0.000 1.057 347 N HN 0.758 nan 8.380 nan 0.000 0.423 348 R N 0.697 121.214 120.500 0.029 0.000 2.652 348 R HA 0.194 4.531 4.340 -0.006 0.000 0.272 348 R C 0.227 176.482 176.300 -0.076 0.000 1.162 348 R CA -0.330 55.714 56.100 -0.092 0.000 1.199 348 R CB 0.239 30.355 30.300 -0.307 0.000 1.166 348 R HN 0.209 nan 8.270 nan 0.000 0.597 349 D N 0.118 120.436 120.400 -0.136 0.000 2.233 349 D HA 0.086 4.722 4.640 -0.006 0.000 0.240 349 D C -0.674 175.532 176.300 -0.158 0.000 1.074 349 D CA -0.252 53.715 54.000 -0.054 0.000 0.838 349 D CB 0.685 41.489 40.800 0.008 0.000 1.124 349 D HN 0.356 nan 8.370 nan 0.000 0.475 350 F N 1.588 121.458 119.950 -0.134 0.000 2.735 350 F HA 0.071 4.593 4.527 -0.007 0.000 0.304 350 F C 2.120 177.538 175.800 -0.638 0.000 1.119 350 F CA -0.362 57.358 58.000 -0.467 0.000 1.280 350 F CB 0.563 39.283 39.000 -0.465 0.000 0.994 350 F HN 0.291 nan 8.300 nan 0.000 0.520 351 S N -0.003 115.597 115.700 -0.167 0.000 2.474 351 S HA -0.220 4.246 4.470 -0.006 0.000 0.235 351 S C 1.898 176.432 174.600 -0.110 0.000 0.997 351 S CA 0.943 59.077 58.200 -0.110 0.000 0.949 351 S CB -0.939 62.260 63.200 -0.002 0.000 0.766 351 S HN 0.556 nan 8.310 nan 0.000 0.517 352 F N 1.710 121.642 119.950 -0.030 0.000 2.216 352 F HA 0.066 4.590 4.527 -0.005 0.000 0.300 352 F C 1.789 177.631 175.800 0.070 0.000 1.085 352 F CA 0.106 58.098 58.000 -0.014 0.000 1.326 352 F CB -1.191 37.696 39.000 -0.188 0.000 1.027 352 F HN 0.076 nan 8.300 nan 0.000 0.497 353 I N 0.940 121.234 120.570 -0.459 0.000 2.300 353 I HA -0.323 3.843 4.170 -0.006 0.000 0.252 353 I C 2.335 178.473 176.117 0.036 0.000 1.119 353 I CA 1.497 62.708 61.300 -0.147 0.000 1.384 353 I CB -0.490 37.387 38.000 -0.206 0.000 1.062 353 I HN 0.228 nan 8.210 nan 0.000 0.426 354 I N 0.559 121.138 120.570 0.015 0.000 2.676 354 I HA -0.232 3.934 4.170 -0.006 0.000 0.259 354 I C 2.408 178.579 176.117 0.091 0.000 1.194 354 I CA 0.950 62.282 61.300 0.054 0.000 1.473 354 I CB -0.308 37.714 38.000 0.035 0.000 1.096 354 I HN 0.253 nan 8.210 nan 0.000 0.443 355 K N 1.469 121.945 120.400 0.127 0.000 2.426 355 K HA 0.028 4.344 4.320 -0.006 0.000 0.193 355 K C 0.472 177.175 176.600 0.171 0.000 1.028 355 K CA 0.131 56.508 56.287 0.149 0.000 1.047 355 K CB 0.253 32.852 32.500 0.166 0.000 0.821 355 K HN 0.338 nan 8.250 nan 0.000 0.513 356 Q N 1.272 121.184 119.800 0.185 0.000 2.260 356 Q HA 0.164 4.500 4.340 -0.006 0.000 0.238 356 Q C -0.941 175.148 176.000 0.148 0.000 0.948 356 Q CA -0.788 55.131 55.803 0.194 0.000 0.895 356 Q CB 1.265 30.143 28.738 0.233 0.000 1.218 356 Q HN 0.288 nan 8.270 nan 0.000 0.470 357 N N -0.475 118.312 118.700 0.145 0.000 2.328 357 N HA 0.784 5.521 4.740 -0.006 0.000 0.299 357 N C -0.228 175.316 175.510 0.057 0.000 1.179 357 N CA -0.127 52.991 53.050 0.114 0.000 0.793 357 N CB 1.745 40.316 38.487 0.139 0.000 1.366 357 N HN 0.791 nan 8.380 nan 0.000 0.493 358 G N -0.424 108.386 108.800 0.016 0.000 2.548 358 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.208 358 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.208 358 G C 0.197 174.938 174.900 -0.265 0.000 1.308 358 G CA -0.077 44.928 45.100 -0.159 0.000 0.924 358 G HN 0.529 nan 8.290 nan 0.000 0.540 359 M N -0.287 118.921 119.600 -0.652 0.000 2.419 359 M HA 0.272 4.749 4.480 -0.006 0.000 0.264 359 M C 0.491 176.383 176.300 -0.680 0.000 1.082 359 M CA 1.180 56.040 55.300 -0.733 0.000 1.119 359 M CB -0.083 31.855 32.600 -1.103 0.000 1.398 359 M HN 0.266 nan 8.290 nan 0.000 0.453 360 F N -0.156 119.718 119.950 -0.127 0.000 2.572 360 F HA 0.531 5.056 4.527 -0.005 0.000 0.342 360 F C 0.479 176.290 175.800 0.018 0.000 1.064 360 F CA -1.424 56.544 58.000 -0.054 0.000 1.008 360 F CB 1.118 40.091 39.000 -0.045 0.000 1.303 360 F HN -0.181 nan 8.300 nan 0.000 0.492 361 S N 0.393 116.289 115.700 0.327 0.000 2.619 361 S HA 0.543 5.009 4.470 -0.006 0.000 0.280 361 S C -1.529 173.327 174.600 0.427 0.000 1.150 361 S CA -0.573 57.818 58.200 0.318 0.000 0.978 361 S CB 0.893 64.237 63.200 0.241 0.000 1.041 361 S HN 0.425 nan 8.310 nan 0.000 0.485 362 F N 4.557 124.651 119.950 0.240 0.000 2.423 362 F HA 0.343 4.866 4.527 -0.007 0.000 0.356 362 F C 1.791 177.830 175.800 0.398 0.000 1.170 362 F CA -1.083 57.051 58.000 0.223 0.000 1.163 362 F CB 0.505 39.560 39.000 0.092 0.000 1.318 362 F HN 0.877 nan 8.300 nan 0.000 0.569 363 S N 2.504 118.397 115.700 0.321 0.000 2.382 363 S HA 0.013 4.479 4.470 -0.006 0.000 0.228 363 S C 1.835 176.698 174.600 0.439 0.000 1.027 363 S CA 0.856 59.310 58.200 0.424 0.000 0.991 363 S CB -0.654 62.739 63.200 0.323 0.000 0.823 363 S HN 1.320 nan 8.310 nan 0.000 0.469 364 G N 0.622 109.488 108.800 0.110 0.000 2.157 364 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.239 364 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.239 364 G C -0.071 174.865 174.900 0.060 0.000 0.982 364 G CA 0.115 45.253 45.100 0.062 0.000 0.650 364 G HN 0.534 nan 8.290 nan 0.000 0.527 365 L N 2.022 123.289 121.223 0.073 0.000 2.397 365 L HA 0.459 4.795 4.340 -0.006 0.000 0.271 365 L C 1.680 178.554 176.870 0.007 0.000 1.148 365 L CA 0.127 55.010 54.840 0.072 0.000 0.825 365 L CB 0.804 42.918 42.059 0.092 0.000 1.117 365 L HN 0.431 nan 8.230 nan 0.000 0.456 366 T N -0.849 113.716 114.554 0.019 0.000 2.754 366 T HA 0.136 4.482 4.350 -0.006 0.000 0.286 366 T C 1.000 175.706 174.700 0.009 0.000 0.997 366 T CA -0.613 61.490 62.100 0.006 0.000 0.982 366 T CB 1.336 70.212 68.868 0.014 0.000 1.027 366 T HN 0.524 nan 8.240 nan 0.000 0.529 367 K N 0.597 121.002 120.400 0.008 0.000 2.009 367 K HA -0.149 4.167 4.320 -0.006 0.000 0.210 367 K C 2.504 179.112 176.600 0.014 0.000 1.049 367 K CA 1.924 58.217 56.287 0.011 0.000 0.929 367 K CB -0.165 32.341 32.500 0.011 0.000 0.714 367 K HN 0.809 nan 8.250 nan 0.000 0.440 368 E N 0.735 120.945 120.200 0.016 0.000 2.204 368 E HA -0.263 4.084 4.350 -0.006 0.000 0.195 368 E C 1.773 178.391 176.600 0.031 0.000 0.990 368 E CA 1.391 57.803 56.400 0.020 0.000 0.821 368 E CB -0.355 29.356 29.700 0.019 0.000 0.750 368 E HN 0.520 nan 8.360 nan 0.000 0.477 369 Q N 0.665 120.486 119.800 0.035 0.000 2.083 369 Q HA -0.023 4.313 4.340 -0.006 0.000 0.198 369 Q C 2.477 178.503 176.000 0.043 0.000 0.969 369 Q CA 1.353 57.185 55.803 0.048 0.000 0.838 369 Q CB 0.002 28.771 28.738 0.053 0.000 0.900 369 Q HN 0.144 nan 8.270 nan 0.000 0.436 370 V N 1.203 121.134 119.914 0.028 0.000 2.626 370 V HA -0.210 3.907 4.120 -0.006 0.000 0.252 370 V C 2.066 178.156 176.094 -0.007 0.000 1.067 370 V CA 1.218 63.526 62.300 0.014 0.000 1.081 370 V CB -0.361 31.468 31.823 0.010 0.000 0.686 370 V HN 0.358 nan 8.190 nan 0.000 0.468 371 L N -0.247 120.977 121.223 0.001 0.000 2.072 371 L HA -0.123 4.213 4.340 -0.006 0.000 0.205 371 L C 2.737 179.606 176.870 -0.002 0.000 1.079 371 L CA 1.580 56.412 54.840 -0.014 0.000 0.752 371 L CB -0.198 41.859 42.059 -0.002 0.000 0.906 371 L HN 0.272 nan 8.230 nan 0.000 0.436 372 R N -0.442 120.083 120.500 0.041 0.000 2.066 372 R HA -0.182 4.154 4.340 -0.006 0.000 0.232 372 R C 2.204 178.611 176.300 0.179 0.000 1.131 372 R CA 1.140 57.293 56.100 0.089 0.000 0.955 372 R CB -0.298 30.074 30.300 0.120 0.000 0.851 372 R HN 0.158 nan 8.270 nan 0.000 0.432 373 L N 1.605 122.935 121.223 0.178 0.000 2.089 373 L HA -0.206 4.130 4.340 -0.006 0.000 0.213 373 L C 2.454 179.426 176.870 0.170 0.000 1.079 373 L CA 1.877 56.850 54.840 0.221 0.000 0.758 373 L CB -0.928 41.167 42.059 0.059 0.000 0.891 373 L HN 0.320 nan 8.230 nan 0.000 0.433 374 R N -1.177 119.312 120.500 -0.018 0.000 2.080 374 R HA -0.089 4.248 4.340 -0.006 0.000 0.222 374 R C 2.119 178.356 176.300 -0.105 0.000 1.107 374 R CA 0.744 56.720 56.100 -0.206 0.000 0.980 374 R CB 0.004 30.010 30.300 -0.490 0.000 0.879 374 R HN 0.254 nan 8.270 nan 0.000 0.439 375 E N 0.988 121.151 120.200 -0.060 0.000 2.046 375 E HA -0.187 4.159 4.350 -0.006 0.000 0.190 375 E C 1.594 178.147 176.600 -0.079 0.000 0.982 375 E CA 1.327 57.696 56.400 -0.052 0.000 0.800 375 E CB 0.117 29.789 29.700 -0.047 0.000 0.756 375 E HN 0.375 nan 8.360 nan 0.000 0.449 376 E N -1.434 118.692 120.200 -0.123 0.000 2.107 376 E HA -0.084 4.263 4.350 -0.006 0.000 0.191 376 E C 1.063 177.346 176.600 -0.528 0.000 0.982 376 E CA 0.892 57.052 56.400 -0.400 0.000 0.809 376 E CB 0.089 29.413 29.700 -0.628 0.000 0.756 376 E HN 0.162 nan 8.360 nan 0.000 0.459 377 F N -1.754 118.203 119.950 0.012 0.000 2.746 377 F HA 0.367 4.891 4.527 -0.005 0.000 0.320 377 F C 1.199 177.042 175.800 0.071 0.000 1.097 377 F CA 0.171 58.192 58.000 0.035 0.000 1.195 377 F CB 1.287 40.306 39.000 0.033 0.000 1.056 377 F HN 0.062 nan 8.300 nan 0.000 0.562 378 G N 1.456 110.389 108.800 0.221 0.000 2.203 378 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.263 378 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.263 378 G C -0.090 175.079 174.900 0.449 0.000 1.012 378 G CA 0.270 45.564 45.100 0.324 0.000 0.749 378 G HN 0.193 nan 8.290 nan 0.000 0.512 379 V N 0.609 120.701 119.914 0.297 0.000 2.407 379 V HA 0.508 4.624 4.120 -0.006 0.000 0.278 379 V C -0.149 176.077 176.094 0.220 0.000 1.037 379 V CA -0.783 61.686 62.300 0.282 0.000 0.900 379 V CB 1.046 32.954 31.823 0.143 0.000 0.983 379 V HN 0.221 nan 8.190 nan 0.000 0.459 380 Y N 3.656 124.029 120.300 0.121 0.000 2.369 380 Y HA 0.710 5.256 4.550 -0.006 0.000 0.337 380 Y C 0.461 176.380 175.900 0.031 0.000 0.961 380 Y CA -0.500 57.657 58.100 0.095 0.000 1.186 380 Y CB 1.450 39.987 38.460 0.129 0.000 1.139 380 Y HN 0.721 nan 8.280 nan 0.000 0.494 381 A N 2.378 125.250 122.820 0.086 0.000 2.386 381 A HA 0.811 5.128 4.320 -0.006 0.000 0.308 381 A C -1.035 176.587 177.584 0.063 0.000 1.128 381 A CA -0.831 51.249 52.037 0.071 0.000 0.789 381 A CB 0.918 19.949 19.000 0.052 0.000 1.325 381 A HN 0.410 nan 8.150 nan 0.000 0.437 382 V N 1.553 121.504 119.914 0.063 0.000 2.715 382 V HA 0.292 4.409 4.120 -0.006 0.000 0.299 382 V C 1.813 177.938 176.094 0.050 0.000 1.054 382 V CA 0.710 63.042 62.300 0.054 0.000 1.077 382 V CB 0.975 32.821 31.823 0.037 0.000 0.972 382 V HN 1.256 nan 8.190 nan 0.000 0.484 383 A N 3.794 126.639 122.820 0.040 0.000 2.042 383 A HA -0.174 4.142 4.320 -0.006 0.000 0.222 383 A C 2.165 179.774 177.584 0.042 0.000 1.167 383 A CA 2.224 54.281 52.037 0.033 0.000 0.649 383 A CB -0.599 18.416 19.000 0.025 0.000 0.809 383 A HN 1.097 nan 8.150 nan 0.000 0.457 384 S N -1.985 113.761 115.700 0.078 0.000 2.607 384 S HA 0.352 4.819 4.470 -0.006 0.000 0.224 384 S C 1.415 176.022 174.600 0.012 0.000 0.969 384 S CA 0.986 59.253 58.200 0.112 0.000 0.927 384 S CB -0.435 62.938 63.200 0.289 0.000 0.772 384 S HN 1.957 nan 8.310 nan 0.000 0.533 385 G N 1.388 110.201 108.800 0.021 0.000 2.157 385 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.248 385 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.248 385 G C 0.069 175.015 174.900 0.076 0.000 0.979 385 G CA -0.004 45.086 45.100 -0.016 0.000 0.650 385 G HN 0.685 nan 8.290 nan 0.000 0.529 386 R N 0.239 120.854 120.500 0.191 0.000 2.442 386 R HA 0.486 4.822 4.340 -0.006 0.000 0.291 386 R C -0.347 176.048 176.300 0.158 0.000 1.069 386 R CA -0.081 56.175 56.100 0.261 0.000 1.022 386 R CB 0.608 30.979 30.300 0.119 0.000 0.976 386 R HN 0.077 nan 8.270 nan 0.000 0.443 387 V N 4.378 124.406 119.914 0.191 0.000 2.555 387 V HA 0.133 4.249 4.120 -0.006 0.000 0.302 387 V C -0.275 175.919 176.094 0.167 0.000 1.038 387 V CA -0.967 61.401 62.300 0.114 0.000 0.887 387 V CB 1.827 33.660 31.823 0.017 0.000 0.991 387 V HN 0.739 nan 8.190 nan 0.000 0.434 388 N N 3.561 122.329 118.700 0.113 0.000 2.482 388 N HA 0.149 4.886 4.740 -0.006 0.000 0.242 388 N C 0.667 176.114 175.510 -0.104 0.000 1.100 388 N CA 0.019 53.116 53.050 0.079 0.000 0.946 388 N CB 1.362 39.884 38.487 0.059 0.000 1.227 388 N HN 0.386 nan 8.380 nan 0.000 0.508 389 V N 2.867 122.699 119.914 -0.136 0.000 2.626 389 V HA -0.152 3.964 4.120 -0.006 0.000 0.252 389 V C 1.997 177.995 176.094 -0.160 0.000 1.067 389 V CA 1.919 64.105 62.300 -0.190 0.000 1.081 389 V CB -0.855 30.887 31.823 -0.136 0.000 0.686 389 V HN 0.751 nan 8.190 nan 0.000 0.468 390 A N 0.210 122.939 122.820 -0.152 0.000 2.235 390 A HA 0.220 4.537 4.320 -0.006 0.000 0.208 390 A C 2.022 179.472 177.584 -0.223 0.000 1.172 390 A CA 1.081 53.037 52.037 -0.135 0.000 0.786 390 A CB -0.464 18.516 19.000 -0.032 0.000 0.804 390 A HN 0.536 nan 8.150 nan 0.000 0.479 391 G N -1.401 107.283 108.800 -0.194 0.000 3.159 391 G HA2 0.371 4.327 3.960 -0.006 0.000 0.232 391 G HA3 0.371 4.327 3.960 -0.006 0.000 0.232 391 G C 0.443 175.239 174.900 -0.173 0.000 1.116 391 G CA -0.353 44.630 45.100 -0.195 0.000 0.767 391 G HN 0.400 nan 8.290 nan 0.000 0.547 392 M N 1.194 120.689 119.600 -0.176 0.000 2.235 392 M HA 0.427 4.903 4.480 -0.006 0.000 0.351 392 M C -0.294 175.936 176.300 -0.117 0.000 1.178 392 M CA 0.448 55.656 55.300 -0.154 0.000 1.143 392 M CB 1.686 34.165 32.600 -0.202 0.000 1.530 392 M HN -0.117 nan 8.290 nan 0.000 0.461 393 T N 2.135 116.640 114.554 -0.081 0.000 2.900 393 T HA 0.369 4.715 4.350 -0.006 0.000 0.303 393 T C -2.087 172.595 174.700 -0.030 0.000 1.142 393 T CA -1.165 60.900 62.100 -0.059 0.000 1.007 393 T CB 1.956 70.788 68.868 -0.060 0.000 1.156 393 T HN 0.328 nan 8.240 nan 0.000 0.490 394 P HA -0.011 nan 4.420 nan 0.000 0.222 394 P C 0.704 178.003 177.300 -0.002 0.000 1.147 394 P CA 0.928 64.025 63.100 -0.006 0.000 0.790 394 P CB 0.299 31.997 31.700 -0.003 0.000 0.780 395 D N -0.718 119.678 120.400 -0.006 0.000 2.213 395 D HA -0.074 4.562 4.640 -0.006 0.000 0.205 395 D C 1.468 177.770 176.300 0.004 0.000 0.961 395 D CA 0.949 54.949 54.000 -0.000 0.000 0.853 395 D CB -0.427 40.373 40.800 -0.001 0.000 0.967 395 D HN 0.275 nan 8.370 nan 0.000 0.496 396 N N -0.105 118.594 118.700 -0.002 0.000 2.299 396 N HA -0.041 4.695 4.740 -0.006 0.000 0.187 396 N C 1.518 177.032 175.510 0.007 0.000 1.099 396 N CA 0.171 53.224 53.050 0.005 0.000 0.867 396 N CB -0.311 38.176 38.487 0.000 0.000 0.974 396 N HN -0.032 nan 8.380 nan 0.000 0.477 397 M N 0.936 120.540 119.600 0.007 0.000 2.108 397 M HA 0.074 4.551 4.480 -0.006 0.000 0.261 397 M C 1.881 178.200 176.300 0.032 0.000 1.066 397 M CA 1.457 56.773 55.300 0.027 0.000 1.107 397 M CB -0.596 32.023 32.600 0.032 0.000 1.356 397 M HN 0.296 nan 8.290 nan 0.000 0.406 398 A N 0.440 123.271 122.820 0.018 0.000 1.835 398 A HA -0.055 4.261 4.320 -0.006 0.000 0.215 398 A C -0.232 177.356 177.584 0.007 0.000 1.199 398 A CA 1.647 53.690 52.037 0.010 0.000 0.615 398 A CB -2.341 16.664 19.000 0.009 0.000 0.838 398 A HN 0.451 nan 8.150 nan 0.000 0.444 399 P HA -0.207 nan 4.420 nan 0.000 0.216 399 P C 1.893 179.197 177.300 0.006 0.000 1.153 399 P CA 1.417 64.531 63.100 0.024 0.000 0.858 399 P CB -0.307 31.420 31.700 0.045 0.000 0.789 400 L N -0.818 120.413 121.223 0.014 0.000 2.046 400 L HA -0.157 4.179 4.340 -0.006 0.000 0.208 400 L C 1.844 178.709 176.870 -0.008 0.000 1.077 400 L CA 2.122 56.967 54.840 0.009 0.000 0.747 400 L CB -1.048 41.023 42.059 0.019 0.000 0.896 400 L HN -0.024 nan 8.230 nan 0.000 0.432 401 C N 0.443 119.748 119.300 0.008 0.000 2.448 401 C HA -0.056 4.401 4.460 -0.006 0.000 0.280 401 C C 2.441 177.369 174.990 -0.103 0.000 1.398 401 C CA 0.598 59.590 59.018 -0.044 0.000 1.774 401 C CB -0.908 26.796 27.740 -0.060 0.000 1.888 401 C HN 0.598 nan 8.230 nan 0.000 0.519 402 E N 1.045 121.191 120.200 -0.089 0.000 2.158 402 E HA -0.039 4.307 4.350 -0.006 0.000 0.191 402 E C 2.337 178.798 176.600 -0.233 0.000 0.982 402 E CA 1.026 57.362 56.400 -0.107 0.000 0.823 402 E CB -0.129 29.544 29.700 -0.045 0.000 0.766 402 E HN 0.649 nan 8.360 nan 0.000 0.468 403 A N 1.004 123.633 122.820 -0.318 0.000 1.873 403 A HA -0.160 4.156 4.320 -0.006 0.000 0.215 403 A C 2.143 179.375 177.584 -0.586 0.000 1.186 403 A CA 0.991 52.581 52.037 -0.745 0.000 0.616 403 A CB -0.573 18.080 19.000 -0.577 0.000 0.823 403 A HN 0.137 nan 8.150 nan 0.000 0.442 404 I N -0.181 120.212 120.570 -0.294 0.000 2.127 404 I HA -0.194 3.972 4.170 -0.006 0.000 0.241 404 I C 1.359 177.380 176.117 -0.161 0.000 1.075 404 I CA 0.597 61.784 61.300 -0.188 0.000 1.334 404 I CB -0.581 37.337 38.000 -0.137 0.000 1.040 404 I HN 0.098 nan 8.210 nan 0.000 0.405 408 V N -0.842 119.051 119.914 -0.033 0.000 3.578 408 V HA 0.534 4.651 4.120 -0.006 0.000 0.290 408 V C 0.541 176.665 176.094 0.050 0.000 1.376 408 V CA 0.303 62.627 62.300 0.041 0.000 1.083 408 V CB -0.762 31.083 31.823 0.037 0.000 0.911 408 V HN 0.342 nan 8.190 nan 0.000 0.433 409 L N 0.000 121.249 121.223 0.044 0.000 2.949 409 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 409 L CA 0.000 54.879 54.840 0.065 0.000 0.813 409 L CB 0.000 42.121 42.059 0.104 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502