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 1wkz_1_A DATA FIRST_RESID 10 DATA SEQUENCE SYELEKVKER IEQILSQFFP EQIMKDLPLY GAMLRVRLSI LSFKNRGVEI DATA SEQUENCE GEDAISSLAA LELVHLASLL HDDVIDGARF RRGKETINFM YGDKAAVAAG DATA SEQUENCE DLVLVSAFHT VEEIGNNKLR RAFLNVIGKM SEAELIEQLS RYKPITKEEY DATA SEQUENCE LRIVEGKSGA LFGLALQLPA LLEGELGEDL YNLGVTIGTI YQMFDDIMDF DATA SEQUENCE AGMEKIGKDG FLDLKNGVAS FPLVTAMEKF PEARQMFENR DWSGLMSFMR DATA SEQUENCE EKGILKECEE TLKVLVKNVI IENSWLRDF 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.600 174.600 0.001 0.000 1.055 10 S CA 0.000 58.209 58.200 0.015 0.000 1.107 10 S CB 0.000 63.216 63.200 0.027 0.000 0.593 11 Y N 3.718 124.002 120.300 -0.028 0.000 2.009 11 Y HA -0.233 4.317 4.550 0.001 0.000 0.260 11 Y C 1.913 177.784 175.900 -0.048 0.000 1.118 11 Y CA 2.715 60.794 58.100 -0.034 0.000 1.087 11 Y CB -0.885 37.559 38.460 -0.027 0.000 0.970 11 Y HN 0.205 nan 8.280 nan 0.000 0.481 12 E N 0.535 120.272 120.200 -0.772 0.000 2.097 12 E HA -0.216 4.134 4.350 0.001 0.000 0.196 12 E C 2.053 178.420 176.600 -0.388 0.000 1.000 12 E CA 1.468 57.440 56.400 -0.713 0.000 0.804 12 E CB -0.731 28.757 29.700 -0.353 0.000 0.740 12 E HN 0.517 nan 8.360 nan 0.000 0.454 13 L N 1.114 122.195 121.223 -0.237 0.000 2.081 13 L HA -0.244 4.097 4.340 0.001 0.000 0.212 13 L C 2.090 178.835 176.870 -0.210 0.000 1.080 13 L CA 2.006 56.743 54.840 -0.172 0.000 0.754 13 L CB -0.387 41.610 42.059 -0.104 0.000 0.893 13 L HN 0.058 nan 8.230 nan 0.000 0.433 14 E N -0.751 119.312 120.200 -0.228 0.000 2.285 14 E HA -0.203 4.148 4.350 0.001 0.000 0.194 14 E C 2.102 178.561 176.600 -0.236 0.000 0.997 14 E CA 0.865 57.133 56.400 -0.220 0.000 0.845 14 E CB -0.022 29.582 29.700 -0.161 0.000 0.782 14 E HN 0.398 nan 8.360 nan 0.000 0.491 15 K N -0.726 119.498 120.400 -0.294 0.000 2.167 15 K HA 0.037 4.357 4.320 0.001 0.000 0.203 15 K C 1.658 178.144 176.600 -0.191 0.000 1.052 15 K CA 0.909 57.045 56.287 -0.252 0.000 0.956 15 K CB -0.064 32.228 32.500 -0.346 0.000 0.735 15 K HN 0.046 nan 8.250 nan 0.000 0.451 16 V N 1.314 121.107 119.914 -0.201 0.000 2.379 16 V HA -0.198 3.923 4.120 0.001 0.000 0.245 16 V C 1.984 178.002 176.094 -0.127 0.000 1.044 16 V CA 1.708 63.924 62.300 -0.140 0.000 1.036 16 V CB -0.383 31.364 31.823 -0.127 0.000 0.664 16 V HN 0.302 nan 8.190 nan 0.000 0.453 17 K N 0.084 120.343 120.400 -0.236 0.000 2.044 17 K HA -0.272 4.049 4.320 0.001 0.000 0.210 17 K C 2.203 178.702 176.600 -0.168 0.000 1.049 17 K CA 2.000 58.037 56.287 -0.417 0.000 0.927 17 K CB -0.250 31.739 32.500 -0.851 0.000 0.713 17 K HN 0.477 nan 8.250 nan 0.000 0.443 18 E N 0.374 120.488 120.200 -0.144 0.000 2.209 18 E HA -0.217 4.134 4.350 0.001 0.000 0.196 18 E C 2.013 178.612 176.600 -0.002 0.000 0.993 18 E CA 0.878 57.248 56.400 -0.050 0.000 0.819 18 E CB 0.139 29.798 29.700 -0.068 0.000 0.745 18 E HN 0.052 nan 8.360 nan 0.000 0.477 19 R N 0.401 120.894 120.500 -0.012 0.000 2.127 19 R HA 0.034 4.374 4.340 0.001 0.000 0.217 19 R C 1.873 178.206 176.300 0.056 0.000 1.074 19 R CA 0.785 56.893 56.100 0.014 0.000 0.991 19 R CB -0.202 30.094 30.300 -0.007 0.000 0.895 19 R HN 0.176 nan 8.270 nan 0.000 0.450 20 I N 0.505 121.126 120.570 0.086 0.000 2.163 20 I HA -0.248 3.922 4.170 0.001 0.000 0.240 20 I C 2.356 178.545 176.117 0.121 0.000 1.081 20 I CA 1.762 63.139 61.300 0.127 0.000 1.353 20 I CB -0.433 37.697 38.000 0.218 0.000 1.054 20 I HN 0.405 nan 8.210 nan 0.000 0.407 21 E N 1.156 121.447 120.200 0.151 0.000 2.026 21 E HA -0.381 3.970 4.350 0.001 0.000 0.206 21 E C 2.169 178.817 176.600 0.079 0.000 1.028 21 E CA 2.180 58.641 56.400 0.102 0.000 0.845 21 E CB -0.335 29.436 29.700 0.118 0.000 0.772 21 E HN 0.419 nan 8.360 nan 0.000 0.462 22 Q N 0.279 120.121 119.800 0.069 0.000 2.084 22 Q HA -0.268 4.073 4.340 0.001 0.000 0.215 22 Q C 2.314 178.357 176.000 0.073 0.000 1.020 22 Q CA 2.878 58.714 55.803 0.055 0.000 0.887 22 Q CB -0.383 28.381 28.738 0.043 0.000 0.975 22 Q HN 0.541 nan 8.270 nan 0.000 0.413 23 I N 0.281 120.913 120.570 0.103 0.000 2.127 23 I HA -0.340 3.831 4.170 0.001 0.000 0.241 23 I C 2.450 178.716 176.117 0.248 0.000 1.075 23 I CA 1.160 62.561 61.300 0.169 0.000 1.334 23 I CB -0.374 37.728 38.000 0.171 0.000 1.040 23 I HN 0.307 nan 8.210 nan 0.000 0.405 24 L N -0.146 121.196 121.223 0.198 0.000 1.971 24 L HA -0.296 4.044 4.340 0.001 0.000 0.215 24 L C 2.801 179.854 176.870 0.305 0.000 1.072 24 L CA 1.780 56.768 54.840 0.246 0.000 0.758 24 L CB -0.789 41.271 42.059 0.001 0.000 0.889 24 L HN 0.283 nan 8.230 nan 0.000 0.433 25 S N -0.795 114.996 115.700 0.151 0.000 2.380 25 S HA -0.329 4.141 4.470 0.001 0.000 0.229 25 S C 2.035 176.684 174.600 0.081 0.000 1.050 25 S CA 1.805 60.074 58.200 0.114 0.000 1.100 25 S CB -0.289 62.943 63.200 0.053 0.000 0.984 25 S HN 0.384 nan 8.310 nan 0.000 0.434 26 Q N -0.956 118.843 119.800 -0.002 0.000 2.224 26 Q HA -0.184 4.157 4.340 0.001 0.000 0.213 26 Q C 1.797 177.568 176.000 -0.382 0.000 0.998 26 Q CA 1.880 57.550 55.803 -0.222 0.000 0.895 26 Q CB -0.331 28.204 28.738 -0.339 0.000 0.926 26 Q HN 0.707 nan 8.270 nan 0.000 0.417 27 F N -2.175 117.792 119.950 0.029 0.000 2.559 27 F HA 0.140 4.667 4.527 0.001 0.000 0.286 27 F C 0.718 176.420 175.800 -0.162 0.000 1.108 27 F CA -0.027 57.930 58.000 -0.072 0.000 1.436 27 F CB 0.254 39.208 39.000 -0.076 0.000 1.130 27 F HN -0.141 nan 8.300 nan 0.000 0.584 28 F N 0.590 120.604 119.950 0.107 0.000 2.397 28 F HA 0.430 4.957 4.527 0.001 0.000 0.331 28 F C -2.101 173.696 175.800 -0.006 0.000 1.090 28 F CA -2.654 55.365 58.000 0.032 0.000 1.065 28 F CB 0.361 39.364 39.000 0.005 0.000 1.184 28 F HN -0.377 nan 8.300 nan 0.000 0.499 29 P HA 0.060 nan 4.420 nan 0.000 0.271 29 P C 0.313 177.660 177.300 0.080 0.000 1.216 29 P CA 0.016 63.157 63.100 0.068 0.000 0.776 29 P CB 0.963 32.682 31.700 0.031 0.000 0.881 30 E N 3.326 123.557 120.200 0.052 0.000 2.068 30 E HA -0.338 4.012 4.350 0.001 0.000 0.207 30 E C 1.755 178.382 176.600 0.046 0.000 1.032 30 E CA 2.119 58.546 56.400 0.045 0.000 0.839 30 E CB -0.759 28.961 29.700 0.033 0.000 0.758 30 E HN 0.525 nan 8.360 nan 0.000 0.457 31 Q N -0.547 119.282 119.800 0.049 0.000 2.065 31 Q HA -0.263 4.077 4.340 0.001 0.000 0.213 31 Q C 2.240 178.277 176.000 0.061 0.000 1.012 31 Q CA 2.484 58.325 55.803 0.064 0.000 0.876 31 Q CB -0.517 28.266 28.738 0.075 0.000 0.954 31 Q HN 0.480 nan 8.270 nan 0.000 0.413 32 I N 0.106 120.685 120.570 0.014 0.000 2.830 32 I HA -0.196 3.975 4.170 0.001 0.000 0.263 32 I C 1.795 177.884 176.117 -0.046 0.000 1.230 32 I CA 0.716 61.977 61.300 -0.065 0.000 1.480 32 I CB -0.120 37.820 38.000 -0.100 0.000 1.095 32 I HN 0.341 nan 8.210 nan 0.000 0.455 33 M N 0.323 119.916 119.600 -0.011 0.000 2.065 33 M HA -0.261 4.219 4.480 0.001 0.000 0.259 33 M C 2.159 178.424 176.300 -0.059 0.000 1.069 33 M CA 1.831 57.100 55.300 -0.052 0.000 1.110 33 M CB -1.228 31.368 32.600 -0.007 0.000 1.328 33 M HN 0.197 nan 8.290 nan 0.000 0.405 34 K N -0.006 120.389 120.400 -0.008 0.000 2.218 34 K HA -0.182 4.138 4.320 0.001 0.000 0.205 34 K C 1.286 177.885 176.600 -0.001 0.000 1.046 34 K CA 1.335 57.624 56.287 0.003 0.000 0.933 34 K CB -0.238 32.283 32.500 0.035 0.000 0.728 34 K HN 0.415 nan 8.250 nan 0.000 0.454 35 D N 0.498 120.905 120.400 0.012 0.000 2.333 35 D HA 0.003 4.643 4.640 0.001 0.000 0.208 35 D C 0.372 176.654 176.300 -0.030 0.000 0.984 35 D CA 0.318 54.340 54.000 0.036 0.000 0.873 35 D CB 0.081 40.973 40.800 0.153 0.000 0.935 35 D HN 0.129 nan 8.370 nan 0.000 0.521 36 L N 4.043 125.193 121.223 -0.122 0.000 2.597 36 L HA 0.078 4.418 4.340 0.001 0.000 0.271 36 L C -1.762 175.006 176.870 -0.170 0.000 1.157 36 L CA -1.196 53.530 54.840 -0.190 0.000 0.928 36 L CB -0.144 41.710 42.059 -0.341 0.000 1.216 36 L HN -0.220 nan 8.230 nan 0.000 0.481 37 P HA -0.063 nan 4.420 nan 0.000 0.245 37 P C -0.344 176.860 177.300 -0.160 0.000 1.347 37 P CA 0.444 63.490 63.100 -0.089 0.000 1.314 37 P CB 0.030 31.709 31.700 -0.035 0.000 1.679 38 L N 4.699 125.759 121.223 -0.271 0.000 2.350 38 L HA 0.269 4.609 4.340 0.001 0.000 0.275 38 L C 0.258 176.873 176.870 -0.425 0.000 1.099 38 L CA -0.692 53.818 54.840 -0.550 0.000 0.808 38 L CB -0.031 41.419 42.059 -1.014 0.000 1.149 38 L HN 0.382 nan 8.230 nan 0.000 0.442 39 Y N 0.437 120.740 120.300 0.005 0.000 2.610 39 Y HA -0.227 4.323 4.550 0.001 0.000 0.053 39 Y C 0.754 176.670 175.900 0.026 0.000 1.787 39 Y CA 0.039 58.145 58.100 0.011 0.000 1.339 39 Y CB -1.185 37.276 38.460 0.002 0.000 1.986 39 Y HN 0.775 nan 8.280 nan 0.000 0.271 40 G N 1.303 110.206 108.800 0.173 0.000 3.099 40 G HA2 0.596 4.557 3.960 0.001 0.000 0.151 40 G HA3 0.596 4.557 3.960 0.001 0.000 0.151 40 G C 0.897 175.864 174.900 0.111 0.000 1.265 40 G CA -0.459 44.718 45.100 0.128 0.000 0.981 40 G HN 0.997 nan 8.290 nan 0.000 0.601 41 A N -1.087 121.791 122.820 0.097 0.000 2.070 41 A HA 0.126 4.446 4.320 0.001 0.000 0.220 41 A C 1.639 179.257 177.584 0.057 0.000 1.159 41 A CA 1.545 53.632 52.037 0.084 0.000 0.656 41 A CB -0.803 18.264 19.000 0.111 0.000 0.800 41 A HN 0.748 nan 8.150 nan 0.000 0.453 42 M N -1.864 117.757 119.600 0.034 0.000 2.333 42 M HA -0.257 4.224 4.480 0.001 0.000 0.199 42 M C 0.664 176.964 176.300 -0.000 0.000 0.376 42 M CA 0.416 55.718 55.300 0.003 0.000 0.440 42 M CB -1.779 30.835 32.600 0.022 0.000 1.506 42 M HN 0.472 nan 8.290 nan 0.000 0.889 43 L N -0.461 120.767 121.223 0.008 0.000 1.990 43 L HA -0.257 4.084 4.340 0.001 0.000 0.213 43 L C 2.501 179.418 176.870 0.077 0.000 1.072 43 L CA 2.263 57.142 54.840 0.065 0.000 0.755 43 L CB -0.539 41.592 42.059 0.120 0.000 0.889 43 L HN 0.483 nan 8.230 nan 0.000 0.432 44 R N -0.567 119.927 120.500 -0.011 0.000 2.105 44 R HA -0.131 4.209 4.340 0.001 0.000 0.239 44 R C 2.212 178.523 176.300 0.019 0.000 1.135 44 R CA 1.291 57.375 56.100 -0.027 0.000 0.967 44 R CB -0.651 29.445 30.300 -0.339 0.000 0.861 44 R HN 0.205 nan 8.270 nan 0.000 0.442 45 V N 1.066 120.978 119.914 -0.004 0.000 2.307 45 V HA -0.221 3.900 4.120 0.001 0.000 0.245 45 V C 2.306 178.427 176.094 0.045 0.000 1.045 45 V CA 1.698 64.010 62.300 0.019 0.000 1.024 45 V CB -0.468 31.352 31.823 -0.005 0.000 0.651 45 V HN 0.295 nan 8.190 nan 0.000 0.449 46 R N -0.402 120.125 120.500 0.045 0.000 2.096 46 R HA -0.076 4.264 4.340 0.001 0.000 0.235 46 R C 2.273 178.635 176.300 0.103 0.000 1.127 46 R CA 1.271 57.407 56.100 0.061 0.000 0.968 46 R CB -0.399 29.934 30.300 0.055 0.000 0.861 46 R HN 0.410 nan 8.270 nan 0.000 0.440 47 L N -0.103 121.190 121.223 0.117 0.000 2.109 47 L HA -0.126 4.214 4.340 0.001 0.000 0.207 47 L C 2.621 179.614 176.870 0.205 0.000 1.086 47 L CA 0.930 55.858 54.840 0.148 0.000 0.760 47 L CB -0.276 41.870 42.059 0.146 0.000 0.910 47 L HN 0.172 nan 8.230 nan 0.000 0.437 48 S N 0.047 115.865 115.700 0.197 0.000 2.368 48 S HA -0.119 4.352 4.470 0.001 0.000 0.224 48 S C 1.983 176.827 174.600 0.406 0.000 1.029 48 S CA 0.858 59.225 58.200 0.277 0.000 0.988 48 S CB -0.137 63.220 63.200 0.262 0.000 0.838 48 S HN 0.251 nan 8.310 nan 0.000 0.462 49 I N 1.048 121.768 120.570 0.249 0.000 2.068 49 I HA -0.251 3.919 4.170 0.001 0.000 0.238 49 I C 2.312 178.603 176.117 0.290 0.000 1.046 49 I CA 1.311 62.720 61.300 0.182 0.000 1.306 49 I CB -0.570 37.459 38.000 0.048 0.000 1.023 49 I HN 0.297 nan 8.210 nan 0.000 0.399 50 L N 0.428 121.800 121.223 0.249 0.000 2.021 50 L HA -0.316 4.025 4.340 0.001 0.000 0.215 50 L C 2.782 179.825 176.870 0.287 0.000 1.074 50 L CA 2.130 57.140 54.840 0.283 0.000 0.760 50 L CB -0.713 41.546 42.059 0.334 0.000 0.889 50 L HN 0.225 nan 8.230 nan 0.000 0.433 51 S N -1.619 114.271 115.700 0.317 0.000 2.383 51 S HA -0.203 4.267 4.470 0.001 0.000 0.229 51 S C 1.992 176.563 174.600 -0.048 0.000 1.030 51 S CA 1.126 59.372 58.200 0.077 0.000 1.002 51 S CB -0.400 62.876 63.200 0.127 0.000 0.829 51 S HN 0.341 nan 8.310 nan 0.000 0.467 52 F N 2.169 122.118 119.950 -0.001 0.000 2.043 52 F HA -0.150 4.377 4.527 0.001 0.000 0.297 52 F C 2.511 178.287 175.800 -0.040 0.000 1.121 52 F CA 1.714 59.706 58.000 -0.013 0.000 1.199 52 F CB -0.349 38.664 39.000 0.022 0.000 0.968 52 F HN 0.094 nan 8.300 nan 0.000 0.478 53 K N 0.274 120.795 120.400 0.202 0.000 1.975 53 K HA -0.317 4.003 4.320 0.001 0.000 0.225 53 K C 1.753 178.336 176.600 -0.028 0.000 1.050 53 K CA 1.837 58.178 56.287 0.091 0.000 0.992 53 K CB -1.661 30.899 32.500 0.100 0.000 0.738 53 K HN 0.354 nan 8.250 nan 0.000 0.446 54 N N 0.805 119.437 118.700 -0.113 0.000 2.251 54 N HA -0.255 4.486 4.740 0.001 0.000 0.196 54 N C 1.821 177.135 175.510 -0.327 0.000 0.993 54 N CA 1.097 53.958 53.050 -0.315 0.000 0.896 54 N CB 0.065 38.085 38.487 -0.778 0.000 0.994 54 N HN 0.207 nan 8.380 nan 0.000 0.452 55 R N -0.213 120.131 120.500 -0.260 0.000 2.290 55 R HA 0.046 4.386 4.340 0.001 0.000 0.197 55 R C 0.573 176.797 176.300 -0.126 0.000 0.913 55 R CA 0.804 56.774 56.100 -0.218 0.000 1.040 55 R CB 0.298 30.456 30.300 -0.236 0.000 0.992 55 R HN 0.256 nan 8.270 nan 0.000 0.500 56 G N 1.293 110.047 108.800 -0.077 0.000 2.204 56 G HA2 -0.192 3.769 3.960 0.001 0.000 0.244 56 G HA3 -0.192 3.769 3.960 0.001 0.000 0.244 56 G C -0.481 174.419 174.900 0.001 0.000 1.062 56 G CA 0.213 45.295 45.100 -0.028 0.000 0.798 56 G HN 0.155 nan 8.290 nan 0.000 0.496 57 V N -0.206 119.730 119.914 0.037 0.000 2.581 57 V HA 0.536 4.657 4.120 0.001 0.000 0.303 57 V C 0.602 176.820 176.094 0.207 0.000 1.041 57 V CA -0.973 61.380 62.300 0.088 0.000 0.907 57 V CB 2.034 33.870 31.823 0.021 0.000 0.994 57 V HN 0.428 nan 8.190 nan 0.000 0.442 58 E N 3.120 123.417 120.200 0.163 0.000 2.259 58 E HA 0.298 4.649 4.350 0.001 0.000 0.281 58 E C -0.531 176.164 176.600 0.157 0.000 1.037 58 E CA -0.429 56.055 56.400 0.141 0.000 0.854 58 E CB 0.815 30.564 29.700 0.083 0.000 1.051 58 E HN 0.587 nan 8.360 nan 0.000 0.409 59 I N 5.652 126.261 120.570 0.065 0.000 2.352 59 I HA 0.066 4.236 4.170 0.001 0.000 0.303 59 I C 1.059 177.157 176.117 -0.033 0.000 1.194 59 I CA -0.224 61.006 61.300 -0.117 0.000 1.518 59 I CB -0.066 37.770 38.000 -0.274 0.000 1.489 59 I HN 0.598 nan 8.210 nan 0.000 0.702 60 G N 3.923 112.730 108.800 0.011 0.000 2.935 60 G HA2 0.073 4.033 3.960 0.001 0.000 0.157 60 G HA3 0.073 4.033 3.960 0.001 0.000 0.157 60 G C 0.750 175.650 174.900 -0.001 0.000 1.712 60 G CA 0.058 45.171 45.100 0.023 0.000 1.071 60 G HN 0.546 nan 8.290 nan 0.000 0.539 61 E N -0.563 119.644 120.200 0.011 0.000 2.162 61 E HA 0.017 4.368 4.350 0.001 0.000 0.193 61 E C 1.962 178.567 176.600 0.008 0.000 0.953 61 E CA 0.273 56.674 56.400 0.003 0.000 0.849 61 E CB 0.238 29.944 29.700 0.010 0.000 0.810 61 E HN 0.247 nan 8.360 nan 0.000 0.470 62 D N 1.211 121.627 120.400 0.027 0.000 2.178 62 D HA -0.102 4.538 4.640 0.001 0.000 0.201 62 D C 1.795 178.131 176.300 0.060 0.000 0.980 62 D CA 1.154 55.178 54.000 0.041 0.000 0.842 62 D CB -0.119 40.713 40.800 0.052 0.000 0.948 62 D HN 0.150 nan 8.370 nan 0.000 0.472 63 A N 0.927 123.783 122.820 0.059 0.000 1.841 63 A HA -0.135 4.185 4.320 0.001 0.000 0.214 63 A C 2.154 179.718 177.584 -0.033 0.000 1.195 63 A CA 0.745 52.817 52.037 0.058 0.000 0.611 63 A CB -0.620 18.346 19.000 -0.056 0.000 0.835 63 A HN 0.105 nan 8.150 nan 0.000 0.443 64 I N 0.723 121.244 120.570 -0.081 0.000 2.185 64 I HA -0.244 3.926 4.170 0.001 0.000 0.246 64 I C 2.607 178.705 176.117 -0.032 0.000 1.088 64 I CA 2.002 63.250 61.300 -0.088 0.000 1.347 64 I CB -1.400 36.549 38.000 -0.085 0.000 1.041 64 I HN 0.270 nan 8.210 nan 0.000 0.415 65 S N 0.255 115.953 115.700 -0.004 0.000 2.345 65 S HA -0.131 4.339 4.470 0.001 0.000 0.220 65 S C 2.209 176.823 174.600 0.023 0.000 1.031 65 S CA 1.509 59.714 58.200 0.009 0.000 0.996 65 S CB -0.237 62.969 63.200 0.010 0.000 0.882 65 S HN 0.386 nan 8.310 nan 0.000 0.445 66 S N 1.671 117.407 115.700 0.060 0.000 2.370 66 S HA -0.023 4.448 4.470 0.001 0.000 0.226 66 S C 1.809 176.519 174.600 0.182 0.000 1.033 66 S CA 0.998 59.283 58.200 0.142 0.000 1.011 66 S CB -0.513 62.828 63.200 0.235 0.000 0.852 66 S HN 0.337 nan 8.310 nan 0.000 0.457 67 L N 0.771 122.059 121.223 0.109 0.000 2.079 67 L HA -0.178 4.162 4.340 0.001 0.000 0.210 67 L C 2.659 179.569 176.870 0.066 0.000 1.081 67 L CA 1.237 56.123 54.840 0.077 0.000 0.752 67 L CB -0.550 41.490 42.059 -0.031 0.000 0.896 67 L HN 0.333 nan 8.230 nan 0.000 0.433 68 A N -0.307 122.539 122.820 0.044 0.000 1.929 68 A HA -0.088 4.233 4.320 0.001 0.000 0.216 68 A C 2.546 180.161 177.584 0.051 0.000 1.176 68 A CA 1.373 53.436 52.037 0.042 0.000 0.628 68 A CB -0.620 18.399 19.000 0.032 0.000 0.816 68 A HN 0.380 nan 8.150 nan 0.000 0.444 69 A N -0.172 122.671 122.820 0.039 0.000 1.892 69 A HA -0.139 4.182 4.320 0.001 0.000 0.218 69 A C 2.104 179.768 177.584 0.133 0.000 1.188 69 A CA 1.880 53.903 52.037 -0.024 0.000 0.631 69 A CB -0.774 18.064 19.000 -0.272 0.000 0.822 69 A HN 0.573 nan 8.150 nan 0.000 0.447 70 L N -0.234 121.150 121.223 0.269 0.000 1.978 70 L HA -0.234 4.106 4.340 0.001 0.000 0.218 70 L C 2.395 179.322 176.870 0.095 0.000 1.075 70 L CA 2.823 57.791 54.840 0.213 0.000 0.767 70 L CB -0.744 41.388 42.059 0.122 0.000 0.890 70 L HN 0.511 nan 8.230 nan 0.000 0.434 71 E N -0.820 119.420 120.200 0.067 0.000 2.160 71 E HA -0.200 4.150 4.350 0.001 0.000 0.195 71 E C 2.175 178.819 176.600 0.073 0.000 0.991 71 E CA 1.310 57.745 56.400 0.058 0.000 0.810 71 E CB -0.300 29.438 29.700 0.063 0.000 0.742 71 E HN 0.545 nan 8.360 nan 0.000 0.466 72 L N -0.814 120.437 121.223 0.046 0.000 2.056 72 L HA -0.134 4.206 4.340 0.001 0.000 0.207 72 L C 2.322 179.187 176.870 -0.009 0.000 1.078 72 L CA 0.765 55.609 54.840 0.008 0.000 0.749 72 L CB -0.437 41.613 42.059 -0.015 0.000 0.901 72 L HN 0.090 nan 8.230 nan 0.000 0.433 73 V N -0.348 119.569 119.914 0.005 0.000 2.332 73 V HA -0.351 3.770 4.120 0.001 0.000 0.248 73 V C 2.446 178.539 176.094 -0.001 0.000 1.055 73 V CA 2.267 64.559 62.300 -0.013 0.000 1.038 73 V CB -0.732 31.109 31.823 0.030 0.000 0.651 73 V HN 0.537 nan 8.190 nan 0.000 0.450 74 H N -0.306 118.726 119.070 -0.063 0.000 2.326 74 H HA -0.130 4.426 4.556 0.001 0.000 0.301 74 H C 1.940 177.233 175.328 -0.058 0.000 1.081 74 H CA 1.956 57.960 56.048 -0.073 0.000 1.334 74 H CB -0.162 29.544 29.762 -0.093 0.000 1.385 74 H HN 0.275 nan 8.280 nan 0.000 0.504 75 L N 0.567 121.789 121.223 -0.002 0.000 2.079 75 L HA -0.088 4.253 4.340 0.001 0.000 0.210 75 L C 2.334 179.118 176.870 -0.144 0.000 1.081 75 L CA 2.043 56.839 54.840 -0.074 0.000 0.752 75 L CB -1.298 40.738 42.059 -0.038 0.000 0.896 75 L HN 0.404 nan 8.230 nan 0.000 0.433 76 A N -0.563 122.175 122.820 -0.137 0.000 1.855 76 A HA -0.210 4.110 4.320 0.001 0.000 0.215 76 A C 2.473 179.915 177.584 -0.236 0.000 1.191 76 A CA 2.190 54.113 52.037 -0.190 0.000 0.613 76 A CB -1.321 17.584 19.000 -0.159 0.000 0.829 76 A HN 0.687 nan 8.150 nan 0.000 0.442 77 S N 0.178 115.766 115.700 -0.187 0.000 2.420 77 S HA -0.178 4.292 4.470 0.001 0.000 0.237 77 S C 1.832 176.345 174.600 -0.145 0.000 1.023 77 S CA 1.681 59.794 58.200 -0.146 0.000 0.991 77 S CB -0.784 62.323 63.200 -0.154 0.000 0.792 77 S HN 0.460 nan 8.310 nan 0.000 0.488 78 L N 0.457 121.552 121.223 -0.213 0.000 2.023 78 L HA 0.042 4.383 4.340 0.001 0.000 0.205 78 L C 2.744 179.580 176.870 -0.055 0.000 1.073 78 L CA 1.066 55.820 54.840 -0.144 0.000 0.745 78 L CB -0.713 41.248 42.059 -0.163 0.000 0.900 78 L HN 0.290 nan 8.230 nan 0.000 0.435 79 L N -0.632 120.545 121.223 -0.076 0.000 2.021 79 L HA -0.333 4.008 4.340 0.001 0.000 0.215 79 L C 2.609 179.529 176.870 0.083 0.000 1.074 79 L CA 1.726 56.554 54.840 -0.020 0.000 0.760 79 L CB -0.802 41.218 42.059 -0.067 0.000 0.889 79 L HN 0.371 nan 8.230 nan 0.000 0.433 80 H N -0.981 118.081 119.070 -0.013 0.000 2.321 80 H HA -0.182 4.374 4.556 0.001 0.000 0.300 80 H C 1.991 177.316 175.328 -0.004 0.000 1.087 80 H CA 0.912 56.957 56.048 -0.005 0.000 1.319 80 H CB 0.123 29.882 29.762 -0.006 0.000 1.379 80 H HN 0.385 nan 8.280 nan 0.000 0.501 81 D N 0.753 121.221 120.400 0.113 0.000 2.103 81 D HA -0.166 4.475 4.640 0.001 0.000 0.190 81 D C 1.726 178.059 176.300 0.055 0.000 0.997 81 D CA 1.392 55.428 54.000 0.061 0.000 0.833 81 D CB -0.386 40.434 40.800 0.033 0.000 0.961 81 D HN 0.368 nan 8.370 nan 0.000 0.447 82 D N 0.278 120.710 120.400 0.053 0.000 2.133 82 D HA -0.132 4.509 4.640 0.001 0.000 0.195 82 D C 2.108 178.442 176.300 0.057 0.000 0.997 82 D CA 0.342 54.373 54.000 0.052 0.000 0.840 82 D CB -0.475 40.354 40.800 0.049 0.000 0.947 82 D HN 0.043 nan 8.370 nan 0.000 0.452 83 V N 0.628 120.583 119.914 0.069 0.000 2.407 83 V HA -0.216 3.904 4.120 0.001 0.000 0.248 83 V C 2.221 178.338 176.094 0.039 0.000 1.055 83 V CA 1.222 63.558 62.300 0.061 0.000 1.049 83 V CB -0.262 31.603 31.823 0.070 0.000 0.662 83 V HN 0.163 nan 8.190 nan 0.000 0.455 84 I N 0.418 121.007 120.570 0.032 0.000 2.142 84 I HA -0.232 3.939 4.170 0.001 0.000 0.240 84 I C 2.129 178.261 176.117 0.025 0.000 1.078 84 I CA 2.303 63.613 61.300 0.017 0.000 1.343 84 I CB -0.568 37.439 38.000 0.011 0.000 1.046 84 I HN 0.355 nan 8.210 nan 0.000 0.405 85 D N 0.666 121.085 120.400 0.032 0.000 2.224 85 D HA 0.022 4.662 4.640 0.001 0.000 0.205 85 D C 1.484 177.807 176.300 0.038 0.000 0.965 85 D CA 1.186 55.207 54.000 0.035 0.000 0.852 85 D CB -0.136 40.686 40.800 0.037 0.000 0.947 85 D HN 0.446 nan 8.370 nan 0.000 0.494 86 G N 0.035 108.860 108.800 0.042 0.000 2.212 86 G HA2 -0.125 3.836 3.960 0.001 0.000 0.255 86 G HA3 -0.125 3.836 3.960 0.001 0.000 0.255 86 G C 0.332 175.261 174.900 0.049 0.000 1.062 86 G CA 0.008 45.136 45.100 0.048 0.000 0.815 86 G HN 0.600 nan 8.290 nan 0.000 0.497 87 A N -0.643 122.202 122.820 0.042 0.000 2.386 87 A HA 0.762 5.082 4.320 0.001 0.000 0.248 87 A C 1.292 178.862 177.584 -0.023 0.000 1.082 87 A CA 0.855 52.905 52.037 0.022 0.000 0.789 87 A CB 0.478 19.499 19.000 0.036 0.000 1.025 87 A HN 0.792 nan 8.150 nan 0.000 0.490 88 R N 0.206 120.618 120.500 -0.146 0.000 2.175 88 R HA 0.215 4.555 4.340 0.001 0.000 0.202 88 R C -0.911 174.977 176.300 -0.686 0.000 1.018 88 R CA 0.429 56.235 56.100 -0.491 0.000 1.029 88 R CB 0.151 29.939 30.300 -0.853 0.000 0.959 88 R HN 0.614 nan 8.270 nan 0.000 0.480 89 F N 0.903 120.791 119.950 -0.102 0.000 2.467 89 F HA 0.397 4.924 4.527 0.001 0.000 0.336 89 F C -0.145 175.640 175.800 -0.025 0.000 1.123 89 F CA -1.231 56.726 58.000 -0.072 0.000 0.964 89 F CB 1.753 40.705 39.000 -0.080 0.000 1.136 89 F HN -0.191 nan 8.300 nan 0.000 0.447 90 R N 3.274 123.876 120.500 0.171 0.000 2.332 90 R HA 0.488 4.829 4.340 0.001 0.000 0.306 90 R C -0.655 175.710 176.300 0.107 0.000 1.117 90 R CA -1.163 55.002 56.100 0.109 0.000 1.108 90 R CB 0.064 30.404 30.300 0.067 0.000 1.126 90 R HN 0.522 nan 8.270 nan 0.000 0.548 91 R N 3.373 123.931 120.500 0.096 0.000 3.059 91 R HA -0.166 4.175 4.340 0.001 0.000 0.251 91 R C 0.802 177.137 176.300 0.058 0.000 0.886 91 R CA 1.270 57.410 56.100 0.067 0.000 0.634 91 R CB -1.977 28.362 30.300 0.065 0.000 1.282 91 R HN 1.188 nan 8.270 nan 0.000 0.487 92 G N -1.187 107.636 108.800 0.039 0.000 2.143 92 G HA2 -0.369 3.591 3.960 0.001 0.000 0.248 92 G HA3 -0.369 3.591 3.960 0.001 0.000 0.248 92 G C 0.137 175.098 174.900 0.102 0.000 0.991 92 G CA 0.613 45.718 45.100 0.008 0.000 0.689 92 G HN 0.556 nan 8.290 nan 0.000 0.522 93 K N -0.473 120.059 120.400 0.219 0.000 2.495 93 K HA 0.422 4.742 4.320 0.001 0.000 0.268 93 K C -0.915 175.850 176.600 0.275 0.000 1.008 93 K CA -0.828 55.593 56.287 0.224 0.000 0.882 93 K CB 1.400 33.968 32.500 0.114 0.000 1.443 93 K HN 0.123 nan 8.250 nan 0.000 0.447 94 E N 2.189 122.461 120.200 0.119 0.000 2.014 94 E HA 0.085 4.435 4.350 0.001 0.000 0.275 94 E C -0.659 175.951 176.600 0.017 0.000 0.997 94 E CA -0.326 56.022 56.400 -0.088 0.000 0.804 94 E CB 0.890 30.564 29.700 -0.043 0.000 1.090 94 E HN 0.569 nan 8.360 nan 0.000 0.401 95 T N 0.631 115.172 114.554 -0.022 0.000 2.897 95 T HA -0.098 4.252 4.350 0.001 0.000 0.304 95 T C 1.608 176.399 174.700 0.151 0.000 1.051 95 T CA -0.537 61.600 62.100 0.062 0.000 1.132 95 T CB 0.608 69.502 68.868 0.043 0.000 1.066 95 T HN 0.292 nan 8.240 nan 0.000 0.518 96 I N 3.274 123.933 120.570 0.148 0.000 2.127 96 I HA -0.236 3.934 4.170 0.001 0.000 0.241 96 I C 2.489 178.749 176.117 0.238 0.000 1.075 96 I CA 2.372 63.810 61.300 0.230 0.000 1.334 96 I CB -1.787 36.291 38.000 0.129 0.000 1.040 96 I HN 0.884 nan 8.210 nan 0.000 0.405 97 N N 1.128 119.923 118.700 0.158 0.000 2.247 97 N HA -0.297 4.443 4.740 0.001 0.000 0.189 97 N C 1.748 177.325 175.510 0.110 0.000 1.009 97 N CA 1.600 54.727 53.050 0.127 0.000 0.872 97 N CB -1.070 37.477 38.487 0.100 0.000 0.980 97 N HN 0.414 nan 8.380 nan 0.000 0.436 98 F N 0.073 120.018 119.950 -0.008 0.000 2.387 98 F HA 0.316 4.843 4.527 0.001 0.000 0.294 98 F C 2.078 177.824 175.800 -0.091 0.000 1.093 98 F CA 0.497 58.456 58.000 -0.069 0.000 1.420 98 F CB 0.093 39.005 39.000 -0.147 0.000 1.086 98 F HN -0.031 nan 8.300 nan 0.000 0.531 99 M N -1.605 117.986 119.600 -0.014 0.000 2.476 99 M HA -0.042 4.439 4.480 0.001 0.000 0.262 99 M C 0.564 176.514 176.300 -0.583 0.000 1.111 99 M CA 1.264 56.387 55.300 -0.295 0.000 1.127 99 M CB 0.103 32.593 32.600 -0.182 0.000 1.376 99 M HN 0.199 nan 8.290 nan 0.000 0.465 100 Y N -0.881 119.376 120.300 -0.072 0.000 2.476 100 Y HA 0.476 5.026 4.550 0.001 0.000 0.261 100 Y C 0.851 176.718 175.900 -0.056 0.000 1.077 100 Y CA 0.035 58.103 58.100 -0.054 0.000 1.240 100 Y CB 0.808 39.263 38.460 -0.008 0.000 1.317 100 Y HN 0.166 nan 8.280 nan 0.000 0.540 101 G N 0.299 109.142 108.800 0.070 0.000 2.459 101 G HA2 -0.147 3.814 3.960 0.001 0.000 0.685 101 G HA3 -0.147 3.814 3.960 0.001 0.000 0.685 101 G C -0.601 174.333 174.900 0.057 0.000 1.303 101 G CA -0.329 44.790 45.100 0.032 0.000 0.907 101 G HN -0.046 nan 8.290 nan 0.000 0.632 102 D N -0.233 120.189 120.400 0.036 0.000 2.178 102 D HA -0.053 4.588 4.640 0.001 0.000 0.202 102 D C 2.158 178.486 176.300 0.045 0.000 0.974 102 D CA 1.275 55.301 54.000 0.043 0.000 0.841 102 D CB 0.139 40.955 40.800 0.026 0.000 0.953 102 D HN 0.515 nan 8.370 nan 0.000 0.478 103 K N 0.681 121.103 120.400 0.037 0.000 2.062 103 K HA -0.025 4.295 4.320 0.001 0.000 0.205 103 K C 2.006 178.633 176.600 0.046 0.000 1.051 103 K CA 0.983 57.290 56.287 0.034 0.000 0.941 103 K CB 0.067 32.580 32.500 0.022 0.000 0.719 103 K HN -0.019 nan 8.250 nan 0.000 0.440 104 A N 0.984 123.838 122.820 0.056 0.000 1.933 104 A HA -0.076 4.245 4.320 0.001 0.000 0.218 104 A C 2.256 179.878 177.584 0.063 0.000 1.175 104 A CA 1.752 53.819 52.037 0.052 0.000 0.628 104 A CB -0.628 18.415 19.000 0.072 0.000 0.814 104 A HN 0.451 nan 8.150 nan 0.000 0.444 105 A N -0.711 122.160 122.820 0.085 0.000 1.969 105 A HA 0.084 4.404 4.320 0.001 0.000 0.218 105 A C 2.205 179.870 177.584 0.134 0.000 1.169 105 A CA 1.566 53.663 52.037 0.099 0.000 0.635 105 A CB -0.717 18.345 19.000 0.103 0.000 0.810 105 A HN 0.322 nan 8.150 nan 0.000 0.445 106 V N -0.162 119.829 119.914 0.128 0.000 2.270 106 V HA -0.228 3.892 4.120 0.001 0.000 0.245 106 V C 3.082 179.295 176.094 0.198 0.000 1.043 106 V CA 1.915 64.324 62.300 0.182 0.000 1.014 106 V CB -1.156 30.707 31.823 0.066 0.000 0.645 106 V HN 0.596 nan 8.190 nan 0.000 0.447 107 A N -0.111 122.770 122.820 0.101 0.000 1.940 107 A HA -0.180 4.140 4.320 0.001 0.000 0.219 107 A C 2.401 180.013 177.584 0.047 0.000 1.176 107 A CA 2.290 54.361 52.037 0.056 0.000 0.631 107 A CB -0.786 18.222 19.000 0.014 0.000 0.814 107 A HN 0.591 nan 8.150 nan 0.000 0.446 108 A N -0.488 122.383 122.820 0.086 0.000 1.858 108 A HA 0.118 4.439 4.320 0.001 0.000 0.216 108 A C 2.478 180.136 177.584 0.123 0.000 1.190 108 A CA 1.956 54.097 52.037 0.173 0.000 0.617 108 A CB -1.520 17.595 19.000 0.191 0.000 0.827 108 A HN 0.818 nan 8.150 nan 0.000 0.443 109 G N -0.436 108.366 108.800 0.002 0.000 2.450 109 G HA2 -0.253 3.708 3.960 0.001 0.000 0.220 109 G HA3 -0.253 3.708 3.960 0.001 0.000 0.220 109 G C 1.136 175.908 174.900 -0.214 0.000 1.130 109 G CA 1.286 46.237 45.100 -0.248 0.000 0.760 109 G HN 0.488 nan 8.290 nan 0.000 0.557 110 D N -0.096 120.287 120.400 -0.028 0.000 2.162 110 D HA -0.036 4.604 4.640 0.001 0.000 0.203 110 D C 2.377 178.662 176.300 -0.026 0.000 0.967 110 D CA 0.332 54.347 54.000 0.026 0.000 0.840 110 D CB -0.136 40.711 40.800 0.079 0.000 0.972 110 D HN 0.247 nan 8.370 nan 0.000 0.482 111 L N 0.709 121.902 121.223 -0.049 0.000 2.141 111 L HA -0.101 4.240 4.340 0.001 0.000 0.209 111 L C 2.147 178.957 176.870 -0.100 0.000 1.094 111 L CA 1.077 55.824 54.840 -0.156 0.000 0.763 111 L CB -0.169 41.679 42.059 -0.351 0.000 0.908 111 L HN -0.165 nan 8.230 nan 0.000 0.437 112 V N -0.859 119.099 119.914 0.074 0.000 2.453 112 V HA -0.221 3.899 4.120 0.001 0.000 0.247 112 V C 2.360 178.420 176.094 -0.057 0.000 1.048 112 V CA 1.455 63.797 62.300 0.070 0.000 1.049 112 V CB -0.465 31.378 31.823 0.033 0.000 0.672 112 V HN 0.420 nan 8.190 nan 0.000 0.457 113 L N -0.382 120.808 121.223 -0.056 0.000 2.201 113 L HA -0.054 4.287 4.340 0.001 0.000 0.212 113 L C 2.248 179.142 176.870 0.041 0.000 1.105 113 L CA 1.563 56.380 54.840 -0.039 0.000 0.775 113 L CB -0.304 41.781 42.059 0.043 0.000 0.913 113 L HN 0.102 nan 8.230 nan 0.000 0.440 114 V N -0.659 119.254 119.914 -0.002 0.000 2.270 114 V HA -0.261 3.860 4.120 0.001 0.000 0.245 114 V C 2.701 178.665 176.094 -0.216 0.000 1.043 114 V CA 1.683 63.971 62.300 -0.020 0.000 1.014 114 V CB -0.772 30.934 31.823 -0.195 0.000 0.645 114 V HN 0.736 nan 8.190 nan 0.000 0.447 115 S N 1.239 116.619 115.700 -0.533 0.000 2.374 115 S HA -0.265 4.205 4.470 0.001 0.000 0.227 115 S C 2.088 176.608 174.600 -0.134 0.000 1.037 115 S CA 1.657 59.496 58.200 -0.602 0.000 1.024 115 S CB -0.762 62.201 63.200 -0.394 0.000 0.861 115 S HN 0.614 nan 8.310 nan 0.000 0.456 116 A N 1.732 124.458 122.820 -0.157 0.000 1.849 116 A HA 0.025 4.346 4.320 0.001 0.000 0.217 116 A C 1.944 179.362 177.584 -0.275 0.000 1.202 116 A CA 1.717 53.611 52.037 -0.237 0.000 0.629 116 A CB -1.453 17.345 19.000 -0.337 0.000 0.834 116 A HN 0.537 nan 8.150 nan 0.000 0.447 117 F N -0.692 119.187 119.950 -0.120 0.000 2.043 117 F HA -0.298 4.229 4.527 0.001 0.000 0.297 117 F C 2.485 178.240 175.800 -0.075 0.000 1.118 117 F CA 2.075 60.011 58.000 -0.108 0.000 1.202 117 F CB -0.799 38.165 39.000 -0.060 0.000 0.965 117 F HN 0.476 nan 8.300 nan 0.000 0.482 118 H N 0.319 119.451 119.070 0.103 0.000 2.255 118 H HA -0.226 4.330 4.556 0.001 0.000 0.290 118 H C 2.122 177.488 175.328 0.062 0.000 1.087 118 H CA 2.521 58.632 56.048 0.104 0.000 1.213 118 H CB -0.609 29.271 29.762 0.196 0.000 1.349 118 H HN 0.205 nan 8.280 nan 0.000 0.487 119 T N 0.956 115.579 114.554 0.116 0.000 2.597 119 T HA -0.162 4.188 4.350 0.001 0.000 0.267 119 T C 2.359 176.984 174.700 -0.124 0.000 1.053 119 T CA 1.990 64.101 62.100 0.019 0.000 1.165 119 T CB -0.702 68.185 68.868 0.030 0.000 0.863 119 T HN 0.184 nan 8.240 nan 0.000 0.427 120 V N 1.403 121.190 119.914 -0.212 0.000 2.317 120 V HA -0.232 3.889 4.120 0.001 0.000 0.251 120 V C 2.574 178.581 176.094 -0.145 0.000 1.065 120 V CA 2.254 64.386 62.300 -0.280 0.000 1.049 120 V CB -0.698 30.819 31.823 -0.510 0.000 0.651 120 V HN 0.465 nan 8.190 nan 0.000 0.450 121 E N 0.440 120.570 120.200 -0.116 0.000 2.038 121 E HA -0.231 4.119 4.350 0.001 0.000 0.195 121 E C 2.187 178.721 176.600 -0.110 0.000 1.000 121 E CA 1.641 57.986 56.400 -0.092 0.000 0.803 121 E CB -0.328 29.312 29.700 -0.101 0.000 0.750 121 E HN 0.578 nan 8.360 nan 0.000 0.448 122 E N 0.302 120.399 120.200 -0.172 0.000 2.147 122 E HA -0.212 4.138 4.350 0.001 0.000 0.199 122 E C 2.297 178.860 176.600 -0.063 0.000 1.005 122 E CA 1.401 57.724 56.400 -0.128 0.000 0.810 122 E CB -0.377 29.240 29.700 -0.138 0.000 0.736 122 E HN 0.494 nan 8.360 nan 0.000 0.460 123 I N 0.200 120.739 120.570 -0.052 0.000 2.335 123 I HA -0.189 3.982 4.170 0.001 0.000 0.251 123 I C 1.686 177.797 176.117 -0.009 0.000 1.129 123 I CA 1.010 62.299 61.300 -0.019 0.000 1.402 123 I CB -0.697 37.299 38.000 -0.006 0.000 1.069 123 I HN 0.171 nan 8.210 nan 0.000 0.424 124 G N 0.842 109.634 108.800 -0.015 0.000 2.484 124 G HA2 -0.280 3.680 3.960 0.001 0.000 0.225 124 G HA3 -0.280 3.680 3.960 0.001 0.000 0.225 124 G C 0.028 174.933 174.900 0.010 0.000 1.250 124 G CA -0.096 45.002 45.100 -0.004 0.000 0.926 124 G HN 0.538 nan 8.290 nan 0.000 0.581 125 N N 0.047 118.755 118.700 0.014 0.000 2.471 125 N HA -0.166 4.575 4.740 0.001 0.000 0.286 125 N C 1.079 176.607 175.510 0.029 0.000 1.327 125 N CA 1.289 54.353 53.050 0.023 0.000 0.657 125 N CB -1.021 37.486 38.487 0.033 0.000 0.901 125 N HN 0.755 nan 8.380 nan 0.000 0.531 126 N N 2.754 121.468 118.700 0.023 0.000 2.272 126 N HA -0.143 4.597 4.740 0.001 0.000 0.185 126 N C 1.195 176.725 175.510 0.034 0.000 1.014 126 N CA 1.162 54.228 53.050 0.027 0.000 0.870 126 N CB -0.004 38.493 38.487 0.018 0.000 0.975 126 N HN 0.677 nan 8.380 nan 0.000 0.433 127 K N 0.254 120.671 120.400 0.028 0.000 2.211 127 K HA -0.027 4.293 4.320 0.001 0.000 0.203 127 K C 1.836 178.462 176.600 0.043 0.000 1.050 127 K CA 0.440 56.740 56.287 0.022 0.000 0.945 127 K CB -0.006 32.498 32.500 0.007 0.000 0.732 127 K HN 0.060 nan 8.250 nan 0.000 0.451 128 L N 1.068 122.336 121.223 0.075 0.000 2.162 128 L HA 0.005 4.346 4.340 0.001 0.000 0.205 128 L C 2.353 179.355 176.870 0.220 0.000 1.086 128 L CA 1.238 56.167 54.840 0.148 0.000 0.778 128 L CB -0.261 41.900 42.059 0.169 0.000 0.928 128 L HN -0.041 nan 8.230 nan 0.000 0.446 129 R N -0.455 120.129 120.500 0.140 0.000 2.083 129 R HA -0.161 4.179 4.340 0.001 0.000 0.237 129 R C 2.336 178.737 176.300 0.169 0.000 1.137 129 R CA 1.756 57.939 56.100 0.138 0.000 0.951 129 R CB -0.183 30.166 30.300 0.082 0.000 0.851 129 R HN 0.319 nan 8.270 nan 0.000 0.434 130 R N -0.493 120.074 120.500 0.112 0.000 2.235 130 R HA 0.008 4.348 4.340 0.001 0.000 0.213 130 R C 2.090 178.432 176.300 0.069 0.000 1.059 130 R CA 0.814 56.966 56.100 0.086 0.000 0.997 130 R CB 0.003 30.328 30.300 0.042 0.000 0.884 130 R HN 0.279 nan 8.270 nan 0.000 0.462 131 A N 0.187 123.047 122.820 0.065 0.000 1.929 131 A HA -0.083 4.238 4.320 0.001 0.000 0.216 131 A C 1.715 179.278 177.584 -0.036 0.000 1.176 131 A CA 0.848 52.867 52.037 -0.030 0.000 0.628 131 A CB -0.330 18.628 19.000 -0.070 0.000 0.816 131 A HN 0.173 nan 8.150 nan 0.000 0.444 132 F N -0.822 119.117 119.950 -0.018 0.000 2.163 132 F HA -0.046 4.481 4.527 0.001 0.000 0.297 132 F C 2.009 177.805 175.800 -0.005 0.000 1.094 132 F CA 1.305 59.284 58.000 -0.035 0.000 1.290 132 F CB -0.161 38.797 39.000 -0.069 0.000 1.017 132 F HN 0.252 nan 8.300 nan 0.000 0.483 133 L N 0.403 121.784 121.223 0.264 0.000 2.056 133 L HA -0.211 4.130 4.340 0.001 0.000 0.207 133 L C 1.941 178.900 176.870 0.148 0.000 1.078 133 L CA 1.749 56.745 54.840 0.260 0.000 0.749 133 L CB -1.060 41.149 42.059 0.250 0.000 0.901 133 L HN 0.022 nan 8.230 nan 0.000 0.433 134 N N -1.270 117.479 118.700 0.080 0.000 2.244 134 N HA -0.141 4.599 4.740 0.001 0.000 0.183 134 N C 1.656 177.187 175.510 0.034 0.000 1.016 134 N CA 1.350 54.422 53.050 0.036 0.000 0.866 134 N CB -0.013 38.465 38.487 -0.015 0.000 0.980 134 N HN 0.262 nan 8.380 nan 0.000 0.430 135 V N 0.496 120.423 119.914 0.022 0.000 2.302 135 V HA -0.106 4.014 4.120 0.001 0.000 0.243 135 V C 2.174 178.294 176.094 0.042 0.000 1.036 135 V CA 1.133 63.445 62.300 0.020 0.000 1.020 135 V CB -0.414 31.385 31.823 -0.040 0.000 0.657 135 V HN 0.282 nan 8.190 nan 0.000 0.453 136 I N 0.782 121.390 120.570 0.064 0.000 2.185 136 I HA -0.275 3.895 4.170 0.001 0.000 0.246 136 I C 2.498 178.671 176.117 0.093 0.000 1.088 136 I CA 1.880 63.229 61.300 0.083 0.000 1.347 136 I CB -0.896 37.183 38.000 0.132 0.000 1.041 136 I HN 0.440 nan 8.210 nan 0.000 0.415 137 G N 0.725 109.584 108.800 0.099 0.000 2.552 137 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 137 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 137 G C 1.625 176.560 174.900 0.058 0.000 1.240 137 G CA 0.732 45.880 45.100 0.080 0.000 0.796 137 G HN 0.295 nan 8.290 nan 0.000 0.568 138 K N -0.289 120.142 120.400 0.051 0.000 2.218 138 K HA -0.041 4.280 4.320 0.001 0.000 0.205 138 K C 2.614 179.238 176.600 0.039 0.000 1.046 138 K CA 1.149 57.462 56.287 0.044 0.000 0.933 138 K CB -0.208 32.324 32.500 0.052 0.000 0.728 138 K HN 0.320 nan 8.250 nan 0.000 0.454 139 M N -0.344 119.281 119.600 0.042 0.000 2.175 139 M HA -0.144 4.337 4.480 0.001 0.000 0.264 139 M C 2.072 178.395 176.300 0.039 0.000 1.063 139 M CA 1.378 56.699 55.300 0.035 0.000 1.119 139 M CB 0.036 32.655 32.600 0.032 0.000 1.377 139 M HN -0.004 nan 8.290 nan 0.000 0.415 140 S N -0.411 115.318 115.700 0.048 0.000 2.470 140 S HA -0.073 4.397 4.470 0.001 0.000 0.225 140 S C 1.641 176.261 174.600 0.034 0.000 1.006 140 S CA 0.568 58.796 58.200 0.047 0.000 0.934 140 S CB -0.037 63.200 63.200 0.060 0.000 0.778 140 S HN 0.429 nan 8.310 nan 0.000 0.517 141 E N 1.465 121.684 120.200 0.032 0.000 2.028 141 E HA -0.078 4.273 4.350 0.001 0.000 0.190 141 E C 2.197 178.808 176.600 0.019 0.000 0.984 141 E CA 0.918 57.333 56.400 0.025 0.000 0.800 141 E CB -0.236 29.479 29.700 0.026 0.000 0.758 141 E HN 0.435 nan 8.360 nan 0.000 0.448 142 A N 1.132 123.962 122.820 0.018 0.000 1.892 142 A HA -0.285 4.035 4.320 0.001 0.000 0.218 142 A C 2.007 179.598 177.584 0.011 0.000 1.188 142 A CA 2.048 54.091 52.037 0.010 0.000 0.631 142 A CB -0.797 18.206 19.000 0.004 0.000 0.822 142 A HN 0.356 nan 8.150 nan 0.000 0.447 143 E N -0.669 119.541 120.200 0.017 0.000 2.068 143 E HA -0.241 4.109 4.350 0.001 0.000 0.207 143 E C 1.837 178.440 176.600 0.006 0.000 1.032 143 E CA 1.826 58.236 56.400 0.016 0.000 0.839 143 E CB -0.348 29.367 29.700 0.024 0.000 0.758 143 E HN 0.507 nan 8.360 nan 0.000 0.457 144 L N 0.014 121.241 121.223 0.006 0.000 2.109 144 L HA 0.043 4.383 4.340 0.001 0.000 0.207 144 L C 1.981 178.849 176.870 -0.004 0.000 1.086 144 L CA 1.344 56.182 54.840 -0.003 0.000 0.760 144 L CB -0.190 41.869 42.059 -0.000 0.000 0.910 144 L HN 0.251 nan 8.230 nan 0.000 0.437 145 I N -0.422 120.151 120.570 0.005 0.000 2.493 145 I HA -0.237 3.933 4.170 0.001 0.000 0.254 145 I C 2.417 178.540 176.117 0.009 0.000 1.160 145 I CA 1.311 62.616 61.300 0.008 0.000 1.445 145 I CB -0.356 37.653 38.000 0.014 0.000 1.086 145 I HN 0.473 nan 8.210 nan 0.000 0.433 146 E N 0.913 121.117 120.200 0.007 0.000 2.072 146 E HA -0.233 4.118 4.350 0.001 0.000 0.191 146 E C 2.079 178.671 176.600 -0.014 0.000 0.985 146 E CA 0.997 57.404 56.400 0.012 0.000 0.801 146 E CB 0.160 29.870 29.700 0.016 0.000 0.750 146 E HN 0.419 nan 8.360 nan 0.000 0.452 147 Q N 0.149 119.928 119.800 -0.036 0.000 2.297 147 Q HA -0.046 4.295 4.340 0.001 0.000 0.204 147 Q C 2.193 178.139 176.000 -0.091 0.000 0.962 147 Q CA 0.603 56.357 55.803 -0.082 0.000 0.879 147 Q CB 0.021 28.714 28.738 -0.074 0.000 0.947 147 Q HN 0.421 nan 8.270 nan 0.000 0.462 148 L N 0.140 121.336 121.223 -0.045 0.000 2.610 148 L HA 0.009 4.349 4.340 0.001 0.000 0.232 148 L C 1.174 178.037 176.870 -0.012 0.000 1.149 148 L CA 0.443 55.265 54.840 -0.030 0.000 0.872 148 L CB 0.151 42.205 42.059 -0.008 0.000 0.992 148 L HN 0.045 nan 8.230 nan 0.000 0.447 149 S N -1.561 114.134 115.700 -0.008 0.000 2.603 149 S HA 0.094 4.564 4.470 0.001 0.000 0.232 149 S C 1.521 176.137 174.600 0.025 0.000 1.016 149 S CA -0.466 57.756 58.200 0.035 0.000 0.976 149 S CB 0.487 63.723 63.200 0.059 0.000 0.921 149 S HN 0.260 nan 8.310 nan 0.000 0.516 150 R N 1.311 121.759 120.500 -0.086 0.000 2.335 150 R HA -0.278 4.063 4.340 0.001 0.000 0.224 150 R C 0.205 176.404 176.300 -0.169 0.000 1.071 150 R CA 2.451 58.390 56.100 -0.268 0.000 0.786 150 R CB -0.540 29.425 30.300 -0.560 0.000 0.969 150 R HN 0.530 nan 8.270 nan 0.000 0.375 151 Y N -0.114 120.210 120.300 0.041 0.000 2.756 151 Y HA 0.352 4.902 4.550 0.001 0.000 0.300 151 Y C 0.048 176.114 175.900 0.278 0.000 1.113 151 Y CA -0.807 57.350 58.100 0.095 0.000 1.291 151 Y CB 0.643 39.120 38.460 0.028 0.000 1.175 151 Y HN 0.020 nan 8.280 nan 0.000 0.534 152 K N 1.138 121.815 120.400 0.461 0.000 2.444 152 K HA 0.405 4.726 4.320 0.001 0.000 0.252 152 K C -2.993 173.904 176.600 0.495 0.000 0.993 152 K CA -2.102 54.476 56.287 0.486 0.000 0.847 152 K CB 2.222 34.888 32.500 0.277 0.000 1.340 152 K HN -0.192 nan 8.250 nan 0.000 0.446 153 P HA 0.223 nan 4.420 nan 0.000 0.281 153 P C -0.699 176.649 177.300 0.080 0.000 1.252 153 P CA -0.246 62.911 63.100 0.095 0.000 0.778 153 P CB 0.354 32.127 31.700 0.121 0.000 0.895 154 I N 0.105 120.694 120.570 0.031 0.000 2.648 154 I HA 0.535 4.706 4.170 0.001 0.000 0.304 154 I C 0.687 176.836 176.117 0.053 0.000 1.009 154 I CA -0.916 60.423 61.300 0.065 0.000 1.114 154 I CB 1.920 39.978 38.000 0.096 0.000 1.293 154 I HN 0.233 nan 8.210 nan 0.000 0.449 155 T N 0.811 115.407 114.554 0.069 0.000 2.689 155 T HA 0.169 4.520 4.350 0.001 0.000 0.308 155 T C 0.854 175.612 174.700 0.097 0.000 1.021 155 T CA -0.131 62.008 62.100 0.066 0.000 0.973 155 T CB 0.962 69.868 68.868 0.062 0.000 1.113 155 T HN 0.796 nan 8.240 nan 0.000 0.522 156 K N 0.498 120.953 120.400 0.092 0.000 2.116 156 K HA -0.040 4.280 4.320 0.001 0.000 0.203 156 K C 2.267 178.967 176.600 0.167 0.000 1.052 156 K CA 1.659 58.032 56.287 0.142 0.000 0.952 156 K CB -0.545 32.020 32.500 0.109 0.000 0.729 156 K HN 0.857 nan 8.250 nan 0.000 0.446 157 E N -0.071 120.193 120.200 0.108 0.000 2.153 157 E HA -0.190 4.160 4.350 0.001 0.000 0.194 157 E C 1.692 178.344 176.600 0.086 0.000 0.988 157 E CA 1.347 57.797 56.400 0.085 0.000 0.811 157 E CB -0.182 29.554 29.700 0.059 0.000 0.746 157 E HN 0.398 nan 8.360 nan 0.000 0.466 158 E N 0.212 120.474 120.200 0.103 0.000 2.046 158 E HA -0.183 4.167 4.350 0.001 0.000 0.190 158 E C 1.810 178.481 176.600 0.118 0.000 0.982 158 E CA 0.964 57.422 56.400 0.097 0.000 0.800 158 E CB -0.254 29.505 29.700 0.099 0.000 0.756 158 E HN 0.280 nan 8.360 nan 0.000 0.449 159 Y N 1.725 122.052 120.300 0.046 0.000 2.114 159 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 159 Y C 1.861 177.790 175.900 0.049 0.000 1.165 159 Y CA 1.592 59.725 58.100 0.055 0.000 1.148 159 Y CB -0.299 38.209 38.460 0.079 0.000 0.972 159 Y HN -0.037 nan 8.280 nan 0.000 0.504 160 L N -0.301 120.892 121.223 -0.049 0.000 2.027 160 L HA -0.214 4.127 4.340 0.001 0.000 0.206 160 L C 2.562 179.362 176.870 -0.116 0.000 1.074 160 L CA 1.589 56.343 54.840 -0.144 0.000 0.745 160 L CB -0.609 41.444 42.059 -0.012 0.000 0.898 160 L HN 0.118 nan 8.230 nan 0.000 0.433 161 R N 0.056 120.531 120.500 -0.042 0.000 2.170 161 R HA -0.161 4.180 4.340 0.001 0.000 0.242 161 R C 2.102 178.377 176.300 -0.043 0.000 1.145 161 R CA 1.266 57.352 56.100 -0.024 0.000 0.984 161 R CB -0.360 29.944 30.300 0.006 0.000 0.869 161 R HN 0.436 nan 8.270 nan 0.000 0.455 162 I N 0.010 120.532 120.570 -0.080 0.000 2.385 162 I HA -0.157 4.014 4.170 0.001 0.000 0.244 162 I C 2.407 178.446 176.117 -0.130 0.000 1.089 162 I CA 0.703 61.954 61.300 -0.081 0.000 1.410 162 I CB -0.392 37.571 38.000 -0.062 0.000 1.117 162 I HN 0.012 nan 8.210 nan 0.000 0.429 163 V N -0.890 118.859 119.914 -0.275 0.000 2.720 163 V HA -0.187 3.933 4.120 0.001 0.000 0.256 163 V C 1.848 177.865 176.094 -0.129 0.000 1.082 163 V CA 1.652 63.793 62.300 -0.266 0.000 1.101 163 V CB -0.925 30.593 31.823 -0.507 0.000 0.693 163 V HN 0.446 nan 8.190 nan 0.000 0.479 164 E N 1.209 121.344 120.200 -0.108 0.000 2.299 164 E HA 0.096 4.447 4.350 0.001 0.000 0.193 164 E C 2.207 178.796 176.600 -0.019 0.000 0.998 164 E CA 0.866 57.231 56.400 -0.058 0.000 0.851 164 E CB -0.118 29.551 29.700 -0.051 0.000 0.795 164 E HN 0.720 nan 8.360 nan 0.000 0.492 165 G N 1.269 110.059 108.800 -0.016 0.000 2.744 165 G HA2 -0.115 3.846 3.960 0.001 0.000 0.211 165 G HA3 -0.115 3.846 3.960 0.001 0.000 0.211 165 G C 1.482 176.390 174.900 0.013 0.000 1.146 165 G CA -0.021 45.085 45.100 0.010 0.000 0.787 165 G HN 0.020 nan 8.290 nan 0.000 0.534 166 K N -0.427 119.976 120.400 0.005 0.000 2.313 166 K HA 0.221 4.541 4.320 0.001 0.000 0.197 166 K C 2.056 178.679 176.600 0.039 0.000 1.061 166 K CA 0.951 57.250 56.287 0.020 0.000 0.980 166 K CB 0.258 32.768 32.500 0.017 0.000 0.888 166 K HN 0.178 nan 8.250 nan 0.000 0.502 167 S N -1.197 114.534 115.700 0.051 0.000 2.979 167 S HA 0.152 4.622 4.470 0.001 0.000 0.243 167 S C 1.792 176.475 174.600 0.137 0.000 1.036 167 S CA 0.462 58.730 58.200 0.113 0.000 0.846 167 S CB -0.138 63.186 63.200 0.206 0.000 0.806 167 S HN 0.423 nan 8.310 nan 0.000 0.568 168 G N 2.037 110.896 108.800 0.098 0.000 2.476 168 G HA2 -0.168 3.793 3.960 0.001 0.000 0.218 168 G HA3 -0.168 3.793 3.960 0.001 0.000 0.218 168 G C 1.623 176.535 174.900 0.020 0.000 1.164 168 G CA 1.421 46.562 45.100 0.070 0.000 0.768 168 G HN 0.721 nan 8.290 nan 0.000 0.560 169 A N 0.708 123.527 122.820 -0.001 0.000 1.870 169 A HA -0.184 4.136 4.320 0.001 0.000 0.219 169 A C 2.404 180.007 177.584 0.033 0.000 1.286 169 A CA 2.208 54.267 52.037 0.036 0.000 0.682 169 A CB -0.983 18.060 19.000 0.071 0.000 0.844 169 A HN 0.562 nan 8.150 nan 0.000 0.460 170 L N -1.936 119.258 121.223 -0.047 0.000 2.129 170 L HA -0.149 4.191 4.340 0.001 0.000 0.212 170 L C 2.207 178.960 176.870 -0.195 0.000 1.087 170 L CA 1.792 56.542 54.840 -0.149 0.000 0.757 170 L CB -0.715 41.206 42.059 -0.230 0.000 0.896 170 L HN 0.399 nan 8.230 nan 0.000 0.434 171 F N -0.700 119.182 119.950 -0.113 0.000 2.186 171 F HA -0.005 4.523 4.527 0.001 0.000 0.299 171 F C 2.409 178.138 175.800 -0.119 0.000 1.090 171 F CA 1.156 59.072 58.000 -0.139 0.000 1.307 171 F CB -1.254 37.637 39.000 -0.181 0.000 1.019 171 F HN 0.143 nan 8.300 nan 0.000 0.489 172 G N -0.218 108.587 108.800 0.007 0.000 2.421 172 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 172 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 172 G C 1.676 176.704 174.900 0.213 0.000 1.171 172 G CA 0.824 45.853 45.100 -0.119 0.000 0.775 172 G HN 0.312 nan 8.290 nan 0.000 0.543 173 L N 1.322 122.670 121.223 0.208 0.000 2.131 173 L HA 0.166 4.506 4.340 0.001 0.000 0.210 173 L C 3.049 179.910 176.870 -0.014 0.000 1.092 173 L CA 1.816 56.681 54.840 0.041 0.000 0.759 173 L CB -0.554 41.395 42.059 -0.183 0.000 0.903 173 L HN 0.245 nan 8.230 nan 0.000 0.435 174 A N -0.517 122.309 122.820 0.010 0.000 1.883 174 A HA -0.181 4.139 4.320 0.001 0.000 0.217 174 A C 2.200 179.846 177.584 0.103 0.000 1.186 174 A CA 2.104 54.171 52.037 0.051 0.000 0.624 174 A CB -0.771 18.277 19.000 0.081 0.000 0.822 174 A HN 0.473 nan 8.150 nan 0.000 0.444 175 L N -1.257 120.035 121.223 0.116 0.000 2.131 175 L HA -0.125 4.216 4.340 0.001 0.000 0.206 175 L C 2.778 179.682 176.870 0.057 0.000 1.087 175 L CA 1.488 56.402 54.840 0.124 0.000 0.767 175 L CB -0.703 41.450 42.059 0.156 0.000 0.917 175 L HN 0.590 nan 8.230 nan 0.000 0.441 176 Q N 0.697 120.542 119.800 0.075 0.000 2.364 176 Q HA -0.170 4.170 4.340 0.001 0.000 0.209 176 Q C 2.250 178.214 176.000 -0.059 0.000 0.977 176 Q CA 0.733 56.555 55.803 0.032 0.000 0.885 176 Q CB 0.052 28.837 28.738 0.079 0.000 0.941 176 Q HN 0.501 nan 8.270 nan 0.000 0.464 177 L N 0.469 121.655 121.223 -0.062 0.000 1.965 177 L HA -0.249 4.091 4.340 0.001 0.000 0.226 177 L C -0.624 176.076 176.870 -0.284 0.000 1.083 177 L CA 2.136 56.922 54.840 -0.089 0.000 0.790 177 L CB -1.576 40.530 42.059 0.078 0.000 0.898 177 L HN 0.267 nan 8.230 nan 0.000 0.439 178 P HA -0.287 nan 4.420 nan 0.000 0.219 178 P C 1.388 178.480 177.300 -0.347 0.000 1.161 178 P CA 2.310 64.915 63.100 -0.825 0.000 0.909 178 P CB -0.127 31.086 31.700 -0.812 0.000 0.793 179 A N -0.569 122.112 122.820 -0.232 0.000 1.859 179 A HA -0.250 4.071 4.320 0.001 0.000 0.218 179 A C 2.271 179.801 177.584 -0.091 0.000 1.209 179 A CA 2.254 54.210 52.037 -0.134 0.000 0.639 179 A CB -1.807 17.135 19.000 -0.096 0.000 0.835 179 A HN 0.116 nan 8.150 nan 0.000 0.450 180 L N -0.863 120.315 121.223 -0.075 0.000 2.051 180 L HA -0.258 4.083 4.340 0.001 0.000 0.214 180 L C 2.615 179.480 176.870 -0.008 0.000 1.076 180 L CA 1.477 56.296 54.840 -0.035 0.000 0.758 180 L CB -0.728 41.319 42.059 -0.020 0.000 0.890 180 L HN 0.397 nan 8.230 nan 0.000 0.433 181 L N -0.903 120.317 121.223 -0.005 0.000 2.141 181 L HA -0.142 4.199 4.340 0.001 0.000 0.209 181 L C 2.699 179.577 176.870 0.013 0.000 1.094 181 L CA 0.802 55.661 54.840 0.033 0.000 0.763 181 L CB -0.466 41.642 42.059 0.081 0.000 0.908 181 L HN 0.234 nan 8.230 nan 0.000 0.437 182 E N 0.059 120.247 120.200 -0.019 0.000 2.150 182 E HA -0.128 4.222 4.350 0.001 0.000 0.193 182 E C 1.720 178.311 176.600 -0.015 0.000 0.985 182 E CA 1.127 57.514 56.400 -0.021 0.000 0.814 182 E CB 0.057 29.728 29.700 -0.048 0.000 0.752 182 E HN 0.547 nan 8.360 nan 0.000 0.466 183 G N 0.643 109.433 108.800 -0.017 0.000 2.192 183 G HA2 -0.169 3.791 3.960 0.001 0.000 0.193 183 G HA3 -0.169 3.791 3.960 0.001 0.000 0.193 183 G C 0.350 175.237 174.900 -0.021 0.000 0.999 183 G CA 0.082 45.174 45.100 -0.013 0.000 0.659 183 G HN 0.142 nan 8.290 nan 0.000 0.503 184 E N -0.192 119.989 120.200 -0.031 0.000 2.359 184 E HA 0.625 4.975 4.350 0.001 0.000 0.255 184 E C 1.688 178.265 176.600 -0.038 0.000 1.191 184 E CA -0.551 55.828 56.400 -0.035 0.000 0.952 184 E CB 0.812 30.487 29.700 -0.042 0.000 1.152 184 E HN 0.137 nan 8.360 nan 0.000 0.496 185 L N -0.001 121.201 121.223 -0.036 0.000 2.084 185 L HA 0.060 4.400 4.340 0.001 0.000 0.202 185 L C 1.428 178.275 176.870 -0.038 0.000 1.074 185 L CA 0.968 55.785 54.840 -0.038 0.000 0.757 185 L CB -0.434 41.608 42.059 -0.029 0.000 0.918 185 L HN 0.857 nan 8.230 nan 0.000 0.444 186 G N 0.058 108.841 108.800 -0.028 0.000 2.168 186 G HA2 -0.301 3.659 3.960 0.001 0.000 0.257 186 G HA3 -0.301 3.659 3.960 0.001 0.000 0.257 186 G C 0.694 175.615 174.900 0.034 0.000 0.997 186 G CA 0.720 45.813 45.100 -0.012 0.000 0.708 186 G HN 0.454 nan 8.290 nan 0.000 0.520 187 E N -0.137 120.080 120.200 0.030 0.000 2.070 187 E HA -0.157 4.194 4.350 0.001 0.000 0.197 187 E C 1.908 178.574 176.600 0.110 0.000 1.004 187 E CA 1.548 57.993 56.400 0.076 0.000 0.805 187 E CB -0.173 29.552 29.700 0.043 0.000 0.744 187 E HN 0.590 nan 8.360 nan 0.000 0.451 188 D N 0.718 121.156 120.400 0.064 0.000 2.123 188 D HA -0.157 4.484 4.640 0.001 0.000 0.196 188 D C 1.947 178.290 176.300 0.073 0.000 0.992 188 D CA 0.800 54.834 54.000 0.057 0.000 0.833 188 D CB -0.160 40.662 40.800 0.037 0.000 0.954 188 D HN 0.077 nan 8.370 nan 0.000 0.455 189 L N -0.497 120.775 121.223 0.082 0.000 1.994 189 L HA -0.223 4.117 4.340 0.001 0.000 0.208 189 L C 2.321 179.257 176.870 0.110 0.000 1.071 189 L CA 1.287 56.187 54.840 0.100 0.000 0.745 189 L CB -0.451 41.650 42.059 0.070 0.000 0.892 189 L HN 0.178 nan 8.230 nan 0.000 0.431 190 Y N 1.139 121.441 120.300 0.004 0.000 2.145 190 Y HA -0.272 4.278 4.550 0.001 0.000 0.286 190 Y C 2.235 178.137 175.900 0.003 0.000 1.145 190 Y CA 1.967 60.065 58.100 -0.003 0.000 1.148 190 Y CB -0.567 37.880 38.460 -0.021 0.000 0.981 190 Y HN 0.233 nan 8.280 nan 0.000 0.507 191 N N -0.006 118.646 118.700 -0.080 0.000 2.519 191 N HA -0.149 4.591 4.740 0.001 0.000 0.186 191 N C 1.477 176.894 175.510 -0.155 0.000 1.062 191 N CA 0.737 53.694 53.050 -0.156 0.000 0.910 191 N CB -0.111 38.378 38.487 0.002 0.000 0.958 191 N HN 0.333 nan 8.380 nan 0.000 0.445 192 L N 0.527 121.685 121.223 -0.109 0.000 2.102 192 L HA 0.179 4.519 4.340 0.001 0.000 0.202 192 L C 2.266 179.049 176.870 -0.145 0.000 1.076 192 L CA 1.215 56.000 54.840 -0.092 0.000 0.761 192 L CB -0.885 41.169 42.059 -0.010 0.000 0.921 192 L HN -0.014 nan 8.230 nan 0.000 0.444 193 G N -0.597 108.116 108.800 -0.145 0.000 2.446 193 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 193 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 193 G C 1.533 176.336 174.900 -0.163 0.000 1.168 193 G CA 1.280 46.308 45.100 -0.120 0.000 0.771 193 G HN 0.304 nan 8.290 nan 0.000 0.551 194 V N 0.968 120.697 119.914 -0.307 0.000 2.250 194 V HA -0.257 3.863 4.120 0.001 0.000 0.250 194 V C 3.143 179.139 176.094 -0.163 0.000 1.060 194 V CA 2.543 64.690 62.300 -0.255 0.000 1.030 194 V CB -1.174 30.450 31.823 -0.332 0.000 0.643 194 V HN 0.414 nan 8.190 nan 0.000 0.445 195 T N 0.105 114.555 114.554 -0.174 0.000 2.746 195 T HA -0.118 4.233 4.350 0.001 0.000 0.267 195 T C 1.800 176.386 174.700 -0.189 0.000 1.039 195 T CA 1.807 63.814 62.100 -0.156 0.000 1.142 195 T CB -0.282 68.499 68.868 -0.145 0.000 0.866 195 T HN 0.353 nan 8.240 nan 0.000 0.444 196 I N 1.090 121.513 120.570 -0.246 0.000 2.142 196 I HA -0.131 4.039 4.170 0.001 0.000 0.240 196 I C 2.959 178.845 176.117 -0.386 0.000 1.078 196 I CA 1.409 62.493 61.300 -0.360 0.000 1.343 196 I CB -1.047 36.661 38.000 -0.487 0.000 1.046 196 I HN 0.319 nan 8.210 nan 0.000 0.405 197 G N 0.579 109.184 108.800 -0.326 0.000 2.513 197 G HA2 -0.290 3.670 3.960 0.001 0.000 0.219 197 G HA3 -0.290 3.670 3.960 0.001 0.000 0.219 197 G C 1.616 176.542 174.900 0.043 0.000 1.160 197 G CA 1.697 46.778 45.100 -0.031 0.000 0.767 197 G HN 0.304 nan 8.290 nan 0.000 0.571 198 T N 1.444 115.972 114.554 -0.043 0.000 2.595 198 T HA -0.129 4.221 4.350 0.001 0.000 0.264 198 T C 2.351 177.012 174.700 -0.066 0.000 1.058 198 T CA 1.296 63.358 62.100 -0.065 0.000 1.166 198 T CB -0.296 68.509 68.868 -0.106 0.000 0.863 198 T HN 0.255 nan 8.240 nan 0.000 0.415 199 I N 0.073 120.576 120.570 -0.111 0.000 2.091 199 I HA -0.299 3.872 4.170 0.001 0.000 0.240 199 I C 2.295 178.391 176.117 -0.033 0.000 1.046 199 I CA 2.136 63.362 61.300 -0.123 0.000 1.306 199 I CB -0.587 37.310 38.000 -0.171 0.000 1.018 199 I HN 0.274 nan 8.210 nan 0.000 0.404 200 Y N 1.508 121.717 120.300 -0.152 0.000 2.181 200 Y HA -0.383 4.168 4.550 0.001 0.000 0.284 200 Y C 2.646 178.613 175.900 0.112 0.000 1.179 200 Y CA 2.384 60.455 58.100 -0.048 0.000 1.179 200 Y CB -0.294 38.069 38.460 -0.162 0.000 0.973 200 Y HN 0.214 nan 8.280 nan 0.000 0.519 201 Q N -0.073 119.847 119.800 0.199 0.000 2.096 201 Q HA -0.086 4.255 4.340 0.001 0.000 0.197 201 Q C 2.105 178.151 176.000 0.078 0.000 0.964 201 Q CA 1.909 57.798 55.803 0.142 0.000 0.838 201 Q CB -0.275 28.555 28.738 0.153 0.000 0.906 201 Q HN 0.607 nan 8.270 nan 0.000 0.444 202 M N -0.733 118.877 119.600 0.016 0.000 2.358 202 M HA -0.070 4.411 4.480 0.001 0.000 0.264 202 M C 1.424 177.766 176.300 0.071 0.000 1.064 202 M CA 0.960 56.219 55.300 -0.068 0.000 1.093 202 M CB -0.189 32.094 32.600 -0.530 0.000 1.401 202 M HN 0.239 nan 8.290 nan 0.000 0.440 203 F N 1.189 121.078 119.950 -0.101 0.000 2.149 203 F HA -0.124 4.403 4.527 0.001 0.000 0.294 203 F C 1.713 177.472 175.800 -0.068 0.000 1.095 203 F CA 1.700 59.650 58.000 -0.083 0.000 1.276 203 F CB -0.365 38.549 39.000 -0.144 0.000 1.023 203 F HN 0.041 nan 8.300 nan 0.000 0.480 204 D N 0.198 120.514 120.400 -0.139 0.000 2.178 204 D HA -0.151 4.490 4.640 0.001 0.000 0.201 204 D C 1.691 177.943 176.300 -0.079 0.000 0.980 204 D CA 1.477 55.352 54.000 -0.208 0.000 0.842 204 D CB -0.181 40.532 40.800 -0.144 0.000 0.948 204 D HN 0.269 nan 8.370 nan 0.000 0.472 205 D N -0.618 119.803 120.400 0.034 0.000 2.117 205 D HA -0.053 4.587 4.640 0.001 0.000 0.198 205 D C 2.031 178.399 176.300 0.113 0.000 0.982 205 D CA 0.560 54.633 54.000 0.121 0.000 0.828 205 D CB -0.029 40.908 40.800 0.228 0.000 0.967 205 D HN 0.286 nan 8.370 nan 0.000 0.464 206 I N 0.115 120.728 120.570 0.072 0.000 2.233 206 I HA -0.200 3.970 4.170 0.001 0.000 0.243 206 I C 2.094 178.224 176.117 0.021 0.000 1.093 206 I CA 0.514 61.843 61.300 0.049 0.000 1.380 206 I CB -0.113 37.915 38.000 0.046 0.000 1.067 206 I HN -0.022 nan 8.210 nan 0.000 0.413 207 M N 0.367 119.883 119.600 -0.140 0.000 2.163 207 M HA -0.309 4.171 4.480 0.001 0.000 0.258 207 M C 2.115 178.379 176.300 -0.059 0.000 1.071 207 M CA 2.030 57.217 55.300 -0.189 0.000 1.093 207 M CB -1.572 30.800 32.600 -0.379 0.000 1.285 207 M HN 0.216 nan 8.290 nan 0.000 0.420 208 D N -0.430 119.949 120.400 -0.035 0.000 2.149 208 D HA -0.197 4.444 4.640 0.001 0.000 0.198 208 D C 1.900 178.226 176.300 0.044 0.000 0.990 208 D CA 1.110 55.113 54.000 0.005 0.000 0.839 208 D CB -0.179 40.634 40.800 0.021 0.000 0.948 208 D HN 0.311 nan 8.370 nan 0.000 0.460 209 F N 0.909 120.830 119.950 -0.048 0.000 2.084 209 F HA 0.064 4.592 4.527 0.001 0.000 0.296 209 F C 1.886 177.658 175.800 -0.047 0.000 1.111 209 F CA 1.435 59.409 58.000 -0.043 0.000 1.224 209 F CB -0.271 38.704 39.000 -0.041 0.000 0.991 209 F HN -0.016 nan 8.300 nan 0.000 0.471 210 A N -0.435 122.551 122.820 0.276 0.000 2.324 210 A HA 0.380 4.701 4.320 0.001 0.000 0.240 210 A C 1.424 179.016 177.584 0.012 0.000 1.347 210 A CA 0.710 52.836 52.037 0.148 0.000 1.036 210 A CB -1.544 17.542 19.000 0.144 0.000 0.917 210 A HN 0.572 nan 8.150 nan 0.000 0.519 211 G N -0.655 108.121 108.800 -0.039 0.000 3.430 211 G HA2 0.302 4.263 3.960 0.001 0.000 0.222 211 G HA3 0.302 4.263 3.960 0.001 0.000 0.222 211 G C 0.501 175.357 174.900 -0.073 0.000 1.102 211 G CA 0.057 45.127 45.100 -0.049 0.000 0.927 211 G HN 0.544 nan 8.290 nan 0.000 0.597 212 M N 0.439 119.967 119.600 -0.121 0.000 2.268 212 M HA 0.502 4.982 4.480 0.001 0.000 0.349 212 M C 0.415 176.650 176.300 -0.109 0.000 1.485 212 M CA 0.420 55.643 55.300 -0.128 0.000 1.094 212 M CB 1.196 33.674 32.600 -0.203 0.000 1.843 212 M HN -0.031 nan 8.290 nan 0.000 0.460 213 E N 2.794 122.950 120.200 -0.072 0.000 2.127 213 E HA 0.129 4.479 4.350 0.001 0.000 0.191 213 E C -0.047 176.523 176.600 -0.050 0.000 0.964 213 E CA 0.755 57.122 56.400 -0.054 0.000 0.832 213 E CB 0.489 30.168 29.700 -0.035 0.000 0.790 213 E HN 0.684 nan 8.360 nan 0.000 0.465 214 K N 0.555 120.928 120.400 -0.045 0.000 2.395 214 K HA 0.352 4.673 4.320 0.001 0.000 0.247 214 K C -0.422 176.154 176.600 -0.039 0.000 0.973 214 K CA -0.911 55.356 56.287 -0.033 0.000 0.828 214 K CB 2.128 34.620 32.500 -0.014 0.000 1.272 214 K HN -0.126 nan 8.250 nan 0.000 0.439 215 I N 1.739 122.295 120.570 -0.023 0.000 2.892 215 I HA -0.022 4.149 4.170 0.001 0.000 0.287 215 I C 1.203 177.320 176.117 0.001 0.000 1.205 215 I CA 0.595 61.883 61.300 -0.020 0.000 1.409 215 I CB 0.277 38.293 38.000 0.027 0.000 1.367 215 I HN 0.734 nan 8.210 nan 0.000 0.597 216 G N 4.277 113.081 108.800 0.007 0.000 2.569 216 G HA2 0.133 4.094 3.960 0.001 0.000 0.249 216 G HA3 0.133 4.094 3.960 0.001 0.000 0.249 216 G C 0.825 175.767 174.900 0.070 0.000 1.216 216 G CA -0.464 44.660 45.100 0.040 0.000 0.845 216 G HN 0.707 nan 8.290 nan 0.000 0.568 217 K N -0.007 120.433 120.400 0.066 0.000 2.209 217 K HA -0.097 4.224 4.320 0.001 0.000 0.204 217 K C 1.505 178.163 176.600 0.097 0.000 1.048 217 K CA 1.494 57.823 56.287 0.070 0.000 0.940 217 K CB 0.155 32.690 32.500 0.058 0.000 0.729 217 K HN 0.705 nan 8.250 nan 0.000 0.451 218 D N -0.826 119.653 120.400 0.132 0.000 2.325 218 D HA 0.020 4.660 4.640 0.001 0.000 0.225 218 D C 0.948 177.422 176.300 0.291 0.000 1.096 218 D CA 0.682 54.789 54.000 0.178 0.000 0.844 218 D CB 0.476 41.379 40.800 0.173 0.000 0.925 218 D HN 0.278 nan 8.370 nan 0.000 0.513 219 G N -0.349 108.608 108.800 0.262 0.000 2.175 219 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 219 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 219 G C -0.068 175.007 174.900 0.291 0.000 0.982 219 G CA 0.259 45.511 45.100 0.254 0.000 0.641 219 G HN 0.325 nan 8.290 nan 0.000 0.527 220 F N -1.285 118.705 119.950 0.067 0.000 2.908 220 F HA 0.688 5.216 4.527 0.001 0.000 0.355 220 F C 1.805 177.342 175.800 -0.439 0.000 1.367 220 F CA -0.749 57.173 58.000 -0.131 0.000 1.086 220 F CB -0.183 38.769 39.000 -0.080 0.000 1.702 220 F HN -0.140 nan 8.300 nan 0.000 0.463 221 L N 0.021 121.015 121.223 -0.381 0.000 2.552 221 L HA 0.061 4.401 4.340 0.001 0.000 0.227 221 L C -0.415 176.345 176.870 -0.184 0.000 1.146 221 L CA 0.679 55.283 54.840 -0.393 0.000 0.858 221 L CB -0.620 41.178 42.059 -0.435 0.000 0.969 221 L HN 0.638 nan 8.230 nan 0.000 0.451 222 D N 0.918 121.279 120.400 -0.065 0.000 3.026 222 D HA -0.175 4.465 4.640 0.001 0.000 0.248 222 D C -0.889 175.384 176.300 -0.045 0.000 1.100 222 D CA 0.480 54.459 54.000 -0.035 0.000 0.855 222 D CB -0.894 39.877 40.800 -0.048 0.000 1.011 222 D HN 0.124 nan 8.370 nan 0.000 0.423 223 L N 1.837 123.055 121.223 -0.008 0.000 2.349 223 L HA 0.350 4.691 4.340 0.001 0.000 0.278 223 L C 1.719 178.612 176.870 0.038 0.000 0.996 223 L CA -1.076 53.772 54.840 0.014 0.000 0.825 223 L CB 1.685 43.772 42.059 0.047 0.000 1.243 223 L HN 0.026 nan 8.230 nan 0.000 0.412 224 K N 2.492 122.914 120.400 0.037 0.000 2.277 224 K HA -0.234 4.087 4.320 0.001 0.000 0.206 224 K C 0.631 177.263 176.600 0.053 0.000 1.044 224 K CA 2.204 58.517 56.287 0.044 0.000 0.932 224 K CB 0.063 32.590 32.500 0.045 0.000 0.726 224 K HN 0.709 nan 8.250 nan 0.000 0.473 225 N N -1.077 117.664 118.700 0.068 0.000 2.240 225 N HA 0.133 4.873 4.740 0.001 0.000 0.240 225 N C -0.205 175.351 175.510 0.076 0.000 1.277 225 N CA -0.097 52.996 53.050 0.072 0.000 0.873 225 N CB 1.505 40.048 38.487 0.092 0.000 1.222 225 N HN 0.345 nan 8.380 nan 0.000 0.507 226 G N 0.598 109.443 108.800 0.074 0.000 2.601 226 G HA2 -0.349 3.611 3.960 0.001 0.000 0.261 226 G HA3 -0.349 3.611 3.960 0.001 0.000 0.261 226 G C 0.923 175.896 174.900 0.121 0.000 1.289 226 G CA -0.052 45.100 45.100 0.088 0.000 0.920 226 G HN 0.009 nan 8.290 nan 0.000 0.571 227 V N 0.828 120.834 119.914 0.153 0.000 2.495 227 V HA -0.120 4.000 4.120 0.001 0.000 0.260 227 V C 2.787 178.938 176.094 0.094 0.000 1.097 227 V CA 3.052 65.432 62.300 0.134 0.000 1.105 227 V CB -1.270 30.666 31.823 0.187 0.000 0.678 227 V HN 2.071 nan 8.190 nan 0.000 0.469 228 A N 0.320 123.227 122.820 0.144 0.000 3.052 228 A HA 0.361 4.681 4.320 0.001 0.000 0.266 228 A C 0.670 178.422 177.584 0.279 0.000 1.855 228 A CA 0.708 52.891 52.037 0.245 0.000 1.473 228 A CB -0.483 18.647 19.000 0.216 0.000 1.038 228 A HN 0.353 nan 8.150 nan 0.000 0.619 229 S N 0.190 115.962 115.700 0.121 0.000 2.605 229 S HA 0.454 4.924 4.470 0.001 0.000 0.308 229 S C 0.554 175.036 174.600 -0.198 0.000 1.113 229 S CA -0.643 57.599 58.200 0.069 0.000 1.049 229 S CB 0.222 63.482 63.200 0.100 0.000 1.001 229 S HN 0.585 nan 8.310 nan 0.000 0.480 230 F N 8.516 128.212 119.950 -0.423 0.000 2.043 230 F HA -0.028 4.500 4.527 0.001 0.000 0.297 230 F C -0.817 174.728 175.800 -0.425 0.000 1.118 230 F CA 2.019 59.636 58.000 -0.638 0.000 1.202 230 F CB -1.115 37.746 39.000 -0.232 0.000 0.965 230 F HN 0.488 nan 8.300 nan 0.000 0.482 231 P HA -0.216 nan 4.420 nan 0.000 0.215 231 P C 2.250 179.223 177.300 -0.545 0.000 1.157 231 P CA 1.662 64.321 63.100 -0.736 0.000 0.868 231 P CB -0.324 30.818 31.700 -0.930 0.000 0.788 232 L N -0.027 120.973 121.223 -0.372 0.000 2.013 232 L HA -0.162 4.179 4.340 0.001 0.000 0.212 232 L C 2.672 179.400 176.870 -0.237 0.000 1.073 232 L CA 1.782 56.503 54.840 -0.199 0.000 0.753 232 L CB -1.253 40.757 42.059 -0.082 0.000 0.890 232 L HN -0.223 nan 8.230 nan 0.000 0.432 233 V N -1.086 118.651 119.914 -0.295 0.000 2.255 233 V HA -0.359 3.761 4.120 0.001 0.000 0.247 233 V C 2.455 178.421 176.094 -0.213 0.000 1.051 233 V CA 2.354 64.498 62.300 -0.260 0.000 1.018 233 V CB -1.176 30.431 31.823 -0.360 0.000 0.641 233 V HN 0.539 nan 8.190 nan 0.000 0.445 234 T N 0.274 114.637 114.554 -0.319 0.000 2.653 234 T HA -0.284 4.067 4.350 0.001 0.000 0.268 234 T C 1.977 176.617 174.700 -0.099 0.000 1.035 234 T CA 2.007 63.948 62.100 -0.265 0.000 1.154 234 T CB -0.499 68.077 68.868 -0.487 0.000 0.862 234 T HN 0.616 nan 8.240 nan 0.000 0.441 235 A N 1.443 124.206 122.820 -0.095 0.000 1.835 235 A HA -0.066 4.255 4.320 0.001 0.000 0.215 235 A C 2.358 180.061 177.584 0.198 0.000 1.199 235 A CA 1.834 53.914 52.037 0.071 0.000 0.615 235 A CB -0.850 18.151 19.000 0.000 0.000 0.838 235 A HN 0.477 nan 8.150 nan 0.000 0.444 236 M N -0.856 118.795 119.600 0.086 0.000 2.116 236 M HA -0.241 4.240 4.480 0.001 0.000 0.255 236 M C 2.195 178.554 176.300 0.097 0.000 1.075 236 M CA 1.929 57.283 55.300 0.092 0.000 1.087 236 M CB -0.623 31.966 32.600 -0.019 0.000 1.340 236 M HN 0.473 nan 8.290 nan 0.000 0.402 237 E N 0.718 120.947 120.200 0.047 0.000 2.001 237 E HA -0.222 4.128 4.350 0.001 0.000 0.195 237 E C 1.959 178.570 176.600 0.017 0.000 1.002 237 E CA 1.485 57.901 56.400 0.026 0.000 0.819 237 E CB -0.293 29.407 29.700 0.001 0.000 0.769 237 E HN 0.417 nan 8.360 nan 0.000 0.454 238 K N -0.685 119.722 120.400 0.012 0.000 2.160 238 K HA -0.140 4.181 4.320 0.001 0.000 0.206 238 K C -0.164 176.212 176.600 -0.373 0.000 1.047 238 K CA 0.980 57.167 56.287 -0.167 0.000 0.930 238 K CB 0.016 32.455 32.500 -0.103 0.000 0.720 238 K HN -0.085 nan 8.250 nan 0.000 0.450 239 F N 0.075 120.072 119.950 0.078 0.000 2.577 239 F HA 0.262 4.790 4.527 0.001 0.000 0.344 239 F C -1.687 174.159 175.800 0.076 0.000 1.145 239 F CA -2.538 55.538 58.000 0.127 0.000 0.996 239 F CB 1.927 41.117 39.000 0.316 0.000 1.248 239 F HN -0.127 nan 8.300 nan 0.000 0.447 240 P HA -0.235 nan 4.420 nan 0.000 0.215 240 P C 1.376 178.712 177.300 0.060 0.000 1.157 240 P CA 1.644 64.803 63.100 0.098 0.000 0.868 240 P CB 0.399 32.133 31.700 0.056 0.000 0.788 241 E N -0.242 119.964 120.200 0.010 0.000 2.279 241 E HA -0.249 4.102 4.350 0.001 0.000 0.205 241 E C 1.948 178.399 176.600 -0.248 0.000 1.028 241 E CA 1.414 57.718 56.400 -0.159 0.000 0.830 241 E CB -0.326 29.194 29.700 -0.301 0.000 0.736 241 E HN 0.208 nan 8.360 nan 0.000 0.478 242 A N 0.558 123.301 122.820 -0.128 0.000 1.843 242 A HA -0.090 4.230 4.320 0.001 0.000 0.213 242 A C 2.072 179.721 177.584 0.108 0.000 1.202 242 A CA 1.204 53.236 52.037 -0.008 0.000 0.607 242 A CB -0.411 18.738 19.000 0.247 0.000 0.847 242 A HN 0.109 nan 8.150 nan 0.000 0.445 243 R N -0.598 119.980 120.500 0.129 0.000 2.170 243 R HA -0.185 4.155 4.340 0.001 0.000 0.242 243 R C 2.416 178.822 176.300 0.177 0.000 1.145 243 R CA 1.716 57.913 56.100 0.161 0.000 0.984 243 R CB -0.214 30.158 30.300 0.120 0.000 0.869 243 R HN 0.727 nan 8.270 nan 0.000 0.455 244 Q N -0.315 119.537 119.800 0.087 0.000 1.990 244 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 244 Q C 2.095 178.121 176.000 0.044 0.000 0.980 244 Q CA 1.768 57.597 55.803 0.043 0.000 0.832 244 Q CB 0.014 28.740 28.738 -0.019 0.000 0.897 244 Q HN 0.373 nan 8.270 nan 0.000 0.427 245 M N -0.474 119.143 119.600 0.028 0.000 2.149 245 M HA -0.199 4.281 4.480 0.001 0.000 0.261 245 M C 1.944 178.304 176.300 0.100 0.000 1.064 245 M CA 1.290 56.602 55.300 0.019 0.000 1.102 245 M CB -0.352 32.257 32.600 0.015 0.000 1.369 245 M HN 0.204 nan 8.290 nan 0.000 0.408 246 F N 1.608 121.618 119.950 0.100 0.000 2.186 246 F HA -0.151 4.377 4.527 0.001 0.000 0.299 246 F C 2.236 178.117 175.800 0.136 0.000 1.090 246 F CA 1.515 59.659 58.000 0.240 0.000 1.307 246 F CB -0.148 39.011 39.000 0.265 0.000 1.019 246 F HN 0.128 nan 8.300 nan 0.000 0.489 247 E N -0.378 119.859 120.200 0.062 0.000 2.204 247 E HA -0.151 4.200 4.350 0.001 0.000 0.194 247 E C 0.850 177.327 176.600 -0.204 0.000 0.989 247 E CA 0.886 57.248 56.400 -0.063 0.000 0.824 247 E CB -0.386 29.339 29.700 0.042 0.000 0.756 247 E HN 0.514 nan 8.360 nan 0.000 0.477 248 N N 0.976 119.535 118.700 -0.236 0.000 2.276 248 N HA 0.048 4.788 4.740 0.001 0.000 0.212 248 N C -0.282 174.886 175.510 -0.570 0.000 1.127 248 N CA 0.010 52.871 53.050 -0.315 0.000 0.834 248 N CB 0.613 38.967 38.487 -0.222 0.000 1.014 248 N HN -0.076 nan 8.380 nan 0.000 0.491 249 R N 0.454 120.432 120.500 -0.870 0.000 3.847 249 R HA -0.195 4.145 4.340 0.001 0.000 0.304 249 R C -0.554 174.649 176.300 -1.828 0.000 1.203 249 R CA 0.269 55.247 56.100 -1.870 0.000 0.835 249 R CB -2.668 26.802 30.300 -1.385 0.000 1.253 249 R HN 0.306 nan 8.270 nan 0.000 0.516 250 D N -0.317 119.565 120.400 -0.864 0.000 2.545 250 D HA 0.046 4.686 4.640 0.001 0.000 0.227 250 D C 0.885 177.129 176.300 -0.094 0.000 1.150 250 D CA 0.018 53.751 54.000 -0.445 0.000 1.046 250 D CB -0.236 40.439 40.800 -0.208 0.000 1.098 250 D HN 0.393 nan 8.370 nan 0.000 0.502 251 W N 1.559 122.825 121.300 -0.057 0.000 2.353 251 W HA -0.190 4.470 4.660 0.001 0.000 0.319 251 W C 2.577 179.097 176.519 0.002 0.000 1.207 251 W CA 0.068 57.402 57.345 -0.018 0.000 1.291 251 W CB -0.477 28.954 29.460 -0.049 0.000 1.159 251 W HN 0.214 nan 8.180 nan 0.000 0.478 252 S N 0.719 116.540 115.700 0.200 0.000 2.372 252 S HA -0.216 4.254 4.470 0.001 0.000 0.227 252 S C 1.972 176.636 174.600 0.106 0.000 1.044 252 S CA 1.692 59.961 58.200 0.115 0.000 1.050 252 S CB -1.172 62.059 63.200 0.051 0.000 0.901 252 S HN 0.480 nan 8.310 nan 0.000 0.447 253 G N 1.516 110.368 108.800 0.085 0.000 2.434 253 G HA2 -0.122 3.838 3.960 0.001 0.000 0.214 253 G HA3 -0.122 3.838 3.960 0.001 0.000 0.214 253 G C 1.346 176.340 174.900 0.157 0.000 1.202 253 G CA 0.844 45.995 45.100 0.085 0.000 0.788 253 G HN 0.378 nan 8.290 nan 0.000 0.539 254 L N 0.631 121.972 121.223 0.197 0.000 1.978 254 L HA -0.137 4.204 4.340 0.001 0.000 0.218 254 L C 2.821 179.850 176.870 0.265 0.000 1.075 254 L CA 1.965 56.971 54.840 0.276 0.000 0.767 254 L CB -0.513 41.779 42.059 0.388 0.000 0.890 254 L HN 0.126 nan 8.230 nan 0.000 0.434 255 M N -1.095 118.643 119.600 0.230 0.000 2.144 255 M HA -0.224 4.256 4.480 0.001 0.000 0.260 255 M C 2.570 178.949 176.300 0.131 0.000 1.067 255 M CA 2.088 57.492 55.300 0.172 0.000 1.095 255 M CB -1.692 30.978 32.600 0.116 0.000 1.365 255 M HN 0.601 nan 8.290 nan 0.000 0.406 256 S N -0.219 115.558 115.700 0.129 0.000 2.387 256 S HA -0.119 4.351 4.470 0.001 0.000 0.226 256 S C 1.803 176.459 174.600 0.093 0.000 1.026 256 S CA 0.618 58.874 58.200 0.093 0.000 0.972 256 S CB -0.355 62.899 63.200 0.091 0.000 0.814 256 S HN 0.416 nan 8.310 nan 0.000 0.477 257 F N 1.702 121.643 119.950 -0.015 0.000 2.234 257 F HA 0.190 4.717 4.527 0.001 0.000 0.299 257 F C 2.050 177.777 175.800 -0.120 0.000 1.087 257 F CA 1.333 59.291 58.000 -0.071 0.000 1.340 257 F CB -0.360 38.601 39.000 -0.065 0.000 1.031 257 F HN 0.214 nan 8.300 nan 0.000 0.500 258 M N -0.728 118.816 119.600 -0.094 0.000 2.132 258 M HA -0.153 4.327 4.480 0.001 0.000 0.263 258 M C 2.329 178.504 176.300 -0.208 0.000 1.065 258 M CA 1.142 56.323 55.300 -0.198 0.000 1.122 258 M CB -0.370 32.222 32.600 -0.014 0.000 1.365 258 M HN -0.078 nan 8.290 nan 0.000 0.411 259 R N 0.643 121.080 120.500 -0.105 0.000 2.096 259 R HA -0.143 4.197 4.340 0.001 0.000 0.235 259 R C 1.750 177.959 176.300 -0.153 0.000 1.127 259 R CA 1.571 57.618 56.100 -0.089 0.000 0.968 259 R CB -0.548 29.733 30.300 -0.032 0.000 0.861 259 R HN 0.489 nan 8.270 nan 0.000 0.440 260 E N 0.055 120.131 120.200 -0.206 0.000 2.118 260 E HA -0.195 4.155 4.350 0.001 0.000 0.195 260 E C 0.842 177.240 176.600 -0.338 0.000 0.992 260 E CA 1.411 57.663 56.400 -0.246 0.000 0.804 260 E CB 0.173 29.715 29.700 -0.263 0.000 0.741 260 E HN -0.029 nan 8.360 nan 0.000 0.458 261 K N -1.342 118.751 120.400 -0.512 0.000 2.372 261 K HA 0.171 4.491 4.320 0.001 0.000 0.200 261 K C 0.449 176.881 176.600 -0.279 0.000 1.022 261 K CA 0.608 56.603 56.287 -0.486 0.000 1.125 261 K CB 1.066 33.008 32.500 -0.930 0.000 0.855 261 K HN 0.238 nan 8.250 nan 0.000 0.524 262 G N 1.443 110.111 108.800 -0.221 0.000 2.187 262 G HA2 -0.285 3.675 3.960 0.001 0.000 0.261 262 G HA3 -0.285 3.675 3.960 0.001 0.000 0.261 262 G C 0.875 175.682 174.900 -0.154 0.000 1.000 262 G CA 0.480 45.492 45.100 -0.146 0.000 0.718 262 G HN 0.216 nan 8.290 nan 0.000 0.519 263 I N -0.413 120.030 120.570 -0.212 0.000 2.145 263 I HA -0.205 3.966 4.170 0.001 0.000 0.244 263 I C 2.713 178.683 176.117 -0.246 0.000 1.075 263 I CA 2.036 63.201 61.300 -0.224 0.000 1.332 263 I CB -1.077 36.761 38.000 -0.270 0.000 1.033 263 I HN 0.378 nan 8.210 nan 0.000 0.410 264 L N 0.767 121.846 121.223 -0.240 0.000 2.141 264 L HA -0.154 4.186 4.340 0.001 0.000 0.209 264 L C 2.419 179.210 176.870 -0.133 0.000 1.094 264 L CA 1.728 56.425 54.840 -0.238 0.000 0.763 264 L CB -0.610 41.333 42.059 -0.192 0.000 0.908 264 L HN 0.167 nan 8.230 nan 0.000 0.437 265 K N -0.607 119.735 120.400 -0.096 0.000 2.031 265 K HA -0.140 4.180 4.320 0.001 0.000 0.205 265 K C 1.936 178.509 176.600 -0.045 0.000 1.049 265 K CA 1.583 57.839 56.287 -0.052 0.000 0.939 265 K CB -0.245 32.228 32.500 -0.045 0.000 0.717 265 K HN 0.371 nan 8.250 nan 0.000 0.438 266 E N 0.614 120.774 120.200 -0.068 0.000 2.097 266 E HA -0.232 4.119 4.350 0.001 0.000 0.196 266 E C 2.204 178.782 176.600 -0.038 0.000 1.000 266 E CA 1.460 57.829 56.400 -0.051 0.000 0.804 266 E CB -0.250 29.409 29.700 -0.068 0.000 0.740 266 E HN 0.331 nan 8.360 nan 0.000 0.454 267 C N 0.652 119.890 119.300 -0.102 0.000 2.429 267 C HA -0.115 4.346 4.460 0.001 0.000 0.277 267 C C 2.518 177.598 174.990 0.151 0.000 1.262 267 C CA 0.567 59.560 59.018 -0.041 0.000 1.733 267 C CB -0.784 26.781 27.740 -0.292 0.000 2.010 267 C HN 0.484 nan 8.230 nan 0.000 0.483 268 E N 0.435 120.676 120.200 0.069 0.000 2.085 268 E HA -0.197 4.153 4.350 0.001 0.000 0.194 268 E C 2.186 178.835 176.600 0.082 0.000 0.994 268 E CA 1.169 57.623 56.400 0.089 0.000 0.801 268 E CB 0.049 29.778 29.700 0.049 0.000 0.743 268 E HN 0.545 nan 8.360 nan 0.000 0.453 269 E N -0.289 119.944 120.200 0.056 0.000 2.008 269 E HA -0.110 4.241 4.350 0.001 0.000 0.191 269 E C 2.277 178.912 176.600 0.057 0.000 0.986 269 E CA 1.413 57.839 56.400 0.043 0.000 0.807 269 E CB -0.791 28.923 29.700 0.024 0.000 0.766 269 E HN 0.208 nan 8.360 nan 0.000 0.450 270 T N 2.638 117.242 114.554 0.084 0.000 2.714 270 T HA -0.217 4.133 4.350 0.001 0.000 0.268 270 T C 1.932 176.688 174.700 0.092 0.000 1.036 270 T CA 1.466 63.630 62.100 0.108 0.000 1.148 270 T CB -0.396 68.594 68.868 0.203 0.000 0.856 270 T HN 0.031 nan 8.240 nan 0.000 0.462 271 L N 1.177 122.470 121.223 0.117 0.000 1.961 271 L HA -0.078 4.262 4.340 0.001 0.000 0.210 271 L C 2.301 179.169 176.870 -0.004 0.000 1.072 271 L CA 1.873 56.743 54.840 0.051 0.000 0.749 271 L CB -0.480 41.644 42.059 0.108 0.000 0.889 271 L HN -0.079 nan 8.230 nan 0.000 0.432 272 K N -0.349 120.057 120.400 0.011 0.000 2.089 272 K HA -0.160 4.160 4.320 0.001 0.000 0.210 272 K C 2.134 178.711 176.600 -0.038 0.000 1.048 272 K CA 1.705 57.981 56.287 -0.018 0.000 0.926 272 K CB -1.132 31.370 32.500 0.004 0.000 0.714 272 K HN 0.339 nan 8.250 nan 0.000 0.448 273 V N 2.058 121.959 119.914 -0.021 0.000 2.252 273 V HA -0.278 3.842 4.120 0.001 0.000 0.249 273 V C 2.547 178.607 176.094 -0.058 0.000 1.056 273 V CA 1.754 64.035 62.300 -0.030 0.000 1.022 273 V CB -0.552 31.263 31.823 -0.013 0.000 0.641 273 V HN 0.214 nan 8.190 nan 0.000 0.445 274 L N -0.494 120.691 121.223 -0.063 0.000 1.990 274 L HA -0.222 4.119 4.340 0.001 0.000 0.213 274 L C 2.445 179.232 176.870 -0.138 0.000 1.072 274 L CA 1.671 56.455 54.840 -0.094 0.000 0.755 274 L CB -0.833 41.166 42.059 -0.099 0.000 0.889 274 L HN 0.232 nan 8.230 nan 0.000 0.432 275 V N -0.341 119.478 119.914 -0.158 0.000 2.214 275 V HA -0.335 3.786 4.120 0.001 0.000 0.247 275 V C 2.521 178.474 176.094 -0.236 0.000 1.051 275 V CA 1.880 64.041 62.300 -0.233 0.000 1.003 275 V CB -0.782 30.900 31.823 -0.234 0.000 0.635 275 V HN 0.403 nan 8.190 nan 0.000 0.447 276 K N 0.385 120.684 120.400 -0.170 0.000 2.032 276 K HA -0.303 4.017 4.320 0.001 0.000 0.218 276 K C 2.140 178.659 176.600 -0.136 0.000 1.054 276 K CA 1.973 58.177 56.287 -0.139 0.000 0.941 276 K CB -0.984 31.469 32.500 -0.077 0.000 0.720 276 K HN 0.491 nan 8.250 nan 0.000 0.449 277 N N 1.368 120.003 118.700 -0.109 0.000 2.334 277 N HA -0.152 4.588 4.740 0.001 0.000 0.187 277 N C 1.621 177.058 175.510 -0.122 0.000 1.016 277 N CA 1.051 54.044 53.050 -0.095 0.000 0.879 277 N CB 0.076 38.518 38.487 -0.075 0.000 0.965 277 N HN -0.007 nan 8.380 nan 0.000 0.438 278 V N 1.047 120.857 119.914 -0.173 0.000 2.488 278 V HA -0.120 4.001 4.120 0.001 0.000 0.246 278 V C 2.369 178.314 176.094 -0.248 0.000 1.046 278 V CA 0.725 62.896 62.300 -0.216 0.000 1.053 278 V CB -0.195 31.462 31.823 -0.277 0.000 0.679 278 V HN 0.231 nan 8.190 nan 0.000 0.458 279 I N -0.127 120.281 120.570 -0.270 0.000 2.252 279 I HA -0.151 4.020 4.170 0.001 0.000 0.245 279 I C 2.429 178.459 176.117 -0.145 0.000 1.102 279 I CA 1.441 62.588 61.300 -0.255 0.000 1.385 279 I CB -0.968 36.879 38.000 -0.255 0.000 1.064 279 I HN 0.204 nan 8.210 nan 0.000 0.414 280 I N 1.130 121.633 120.570 -0.111 0.000 2.127 280 I HA -0.255 3.915 4.170 0.001 0.000 0.241 280 I C 2.307 178.395 176.117 -0.049 0.000 1.075 280 I CA 1.594 62.856 61.300 -0.063 0.000 1.334 280 I CB -1.325 36.643 38.000 -0.053 0.000 1.040 280 I HN 0.343 nan 8.210 nan 0.000 0.405 281 E N 0.405 120.568 120.200 -0.061 0.000 2.482 281 E HA -0.029 4.322 4.350 0.001 0.000 0.196 281 E C 0.184 176.780 176.600 -0.007 0.000 1.047 281 E CA 0.264 56.646 56.400 -0.031 0.000 0.869 281 E CB 0.000 29.680 29.700 -0.034 0.000 0.836 281 E HN 0.491 nan 8.360 nan 0.000 0.520 282 N N 0.650 119.312 118.700 -0.062 0.000 2.711 282 N HA 0.011 4.752 4.740 0.001 0.000 0.263 282 N C 0.349 175.777 175.510 -0.137 0.000 1.667 282 N CA 0.021 53.038 53.050 -0.055 0.000 0.785 282 N CB 1.352 39.684 38.487 -0.259 0.000 1.231 282 N HN -0.100 nan 8.380 nan 0.000 0.503 283 S N 0.926 116.648 115.700 0.036 0.000 2.409 283 S HA -0.158 4.312 4.470 0.001 0.000 0.237 283 S C 1.741 176.386 174.600 0.075 0.000 1.060 283 S CA 1.490 59.718 58.200 0.047 0.000 1.052 283 S CB -0.222 63.036 63.200 0.097 0.000 0.871 283 S HN 0.734 nan 8.310 nan 0.000 0.465 284 W N 0.654 121.953 121.300 -0.002 0.000 2.538 284 W HA 0.105 4.766 4.660 0.000 0.000 0.254 284 W C 0.901 177.429 176.519 0.016 0.000 1.249 284 W CA 0.109 57.460 57.345 0.010 0.000 1.253 284 W CB -0.954 28.510 29.460 0.007 0.000 1.130 284 W HN 0.310 nan 8.180 nan 0.000 0.618 285 L N 1.192 122.082 121.223 -0.555 0.000 2.685 285 L HA 0.237 4.578 4.340 0.001 0.000 0.233 285 L C 2.372 179.109 176.870 -0.222 0.000 1.173 285 L CA -0.102 54.408 54.840 -0.549 0.000 0.961 285 L CB -0.448 41.081 42.059 -0.884 0.000 1.217 285 L HN -0.120 nan 8.230 nan 0.000 0.478 286 R N 0.262 120.736 120.500 -0.043 0.000 2.339 286 R HA -0.082 4.259 4.340 0.001 0.000 0.199 286 R C 0.361 176.907 176.300 0.410 0.000 1.018 286 R CA 0.308 56.517 56.100 0.181 0.000 1.036 286 R CB 0.093 30.475 30.300 0.138 0.000 0.899 286 R HN 0.190 nan 8.270 nan 0.000 0.473 287 D N 0.865 121.407 120.400 0.236 0.000 2.453 287 D HA 0.048 4.688 4.640 0.001 0.000 0.223 287 D C -0.873 175.574 176.300 0.246 0.000 1.183 287 D CA 0.046 54.147 54.000 0.169 0.000 0.933 287 D CB -0.087 40.775 40.800 0.103 0.000 1.038 287 D HN 0.020 nan 8.370 nan 0.000 0.513 288 F N 0.000 119.908 119.950 -0.070 0.000 2.286 288 F HA 0.000 4.528 4.527 0.001 0.000 0.279 288 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 288 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574