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 2ebn_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTKANIKLFS FTEVNDTNPL NNLNFTLKNS GKPLVDMVVL FSANINYDAA DATA SEQUENCE NDKVFVSNNP NVQHLLTNRA KYLKPLQDKG IKVILSILGN HDRSGIANLS DATA SEQUENCE TARAKAFAQE LKNTCDLYNL DGVFFDDEYS AYQTPPPSGF VTPSNNAAAR DATA SEQUENCE LAYETKQAMP NKLVTVYVYS RTSSFPTAVD GVNAGSYVDY AIHDYGGSYD DATA SEQUENCE LATNYPGLAK SGMVMSSQEF NQGRYATAQA LRNIVTKGYG GHMIFAMDPN DATA SEQUENCE RSNFTSGQLP ALKLIAKELY GDELVYSNTP YSKDW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.713 174.700 0.022 0.000 1.109 5 T CA 0.000 62.114 62.100 0.023 0.000 1.349 5 T CB 0.000 68.882 68.868 0.023 0.000 0.612 6 T N 1.868 116.439 114.554 0.029 0.000 2.912 6 T HA 0.614 4.961 4.350 -0.005 0.000 0.288 6 T C -1.263 173.459 174.700 0.038 0.000 1.030 6 T CA -0.533 61.584 62.100 0.028 0.000 1.020 6 T CB 1.735 70.621 68.868 0.030 0.000 1.056 6 T HN 0.297 nan 8.240 nan 0.000 0.480 7 K N 2.079 122.495 120.400 0.027 0.000 2.234 7 K HA 0.657 4.974 4.320 -0.005 0.000 0.282 7 K C 0.159 176.826 176.600 0.111 0.000 1.039 7 K CA -0.658 55.648 56.287 0.032 0.000 0.928 7 K CB 0.737 33.197 32.500 -0.066 0.000 1.039 7 K HN 0.707 nan 8.250 nan 0.000 0.470 8 A N 3.492 126.449 122.820 0.229 0.000 2.547 8 A HA -0.066 4.251 4.320 -0.005 0.000 0.233 8 A C 0.219 177.951 177.584 0.247 0.000 1.067 8 A CA 0.036 52.217 52.037 0.239 0.000 0.763 8 A CB -0.076 19.077 19.000 0.255 0.000 1.007 8 A HN 0.910 nan 8.150 nan 0.000 0.506 9 N N 0.529 119.330 118.700 0.168 0.000 3.259 9 N HA 0.315 5.052 4.740 -0.005 0.000 0.308 9 N C -1.023 174.595 175.510 0.181 0.000 1.334 9 N CA 0.174 53.318 53.050 0.157 0.000 1.202 9 N CB -0.644 37.911 38.487 0.114 0.000 1.485 9 N HN 0.524 nan 8.380 nan 0.000 0.549 10 I N 1.125 121.840 120.570 0.243 0.000 2.410 10 I HA 0.248 4.415 4.170 -0.005 0.000 0.286 10 I C -0.275 176.027 176.117 0.308 0.000 1.009 10 I CA -1.007 60.428 61.300 0.224 0.000 1.111 10 I CB 1.438 39.482 38.000 0.073 0.000 1.262 10 I HN -0.122 nan 8.210 nan 0.000 0.443 11 K N 5.983 126.541 120.400 0.263 0.000 2.297 11 K HA 0.382 4.699 4.320 -0.005 0.000 0.286 11 K C -0.713 176.023 176.600 0.227 0.000 1.053 11 K CA -0.748 55.643 56.287 0.174 0.000 0.940 11 K CB 1.862 34.392 32.500 0.049 0.000 1.019 11 K HN 0.357 nan 8.250 nan 0.000 0.475 12 L N 4.316 125.639 121.223 0.168 0.000 2.257 12 L HA 0.368 4.705 4.340 -0.005 0.000 0.290 12 L C -1.150 175.730 176.870 0.017 0.000 1.044 12 L CA -0.240 54.717 54.840 0.195 0.000 0.810 12 L CB 0.078 42.284 42.059 0.245 0.000 1.193 12 L HN 0.308 nan 8.230 nan 0.000 0.425 13 F N 3.380 123.315 119.950 -0.026 0.000 2.411 13 F HA 0.481 5.006 4.527 -0.005 0.000 0.350 13 F C 0.724 176.512 175.800 -0.020 0.000 1.114 13 F CA -0.044 57.931 58.000 -0.043 0.000 1.135 13 F CB 1.674 40.669 39.000 -0.008 0.000 1.120 13 F HN 0.492 nan 8.300 nan 0.000 0.495 14 S N 4.586 120.353 115.700 0.113 0.000 2.596 14 S HA 0.563 5.030 4.470 -0.005 0.000 0.318 14 S C -1.081 173.557 174.600 0.062 0.000 1.097 14 S CA -0.488 57.738 58.200 0.043 0.000 1.080 14 S CB -0.039 63.138 63.200 -0.038 0.000 0.991 14 S HN 0.313 nan 8.310 nan 0.000 0.471 15 F N 3.317 123.129 119.950 -0.230 0.000 2.411 15 F HA 0.365 4.889 4.527 -0.005 0.000 0.355 15 F C 1.043 176.586 175.800 -0.429 0.000 1.117 15 F CA -0.352 57.462 58.000 -0.311 0.000 1.139 15 F CB 1.514 40.289 39.000 -0.375 0.000 1.120 15 F HN 0.341 nan 8.300 nan 0.000 0.493 16 T N 2.968 117.433 114.554 -0.148 0.000 2.758 16 T HA 0.184 4.531 4.350 -0.005 0.000 0.285 16 T C -0.261 174.395 174.700 -0.073 0.000 0.981 16 T CA -0.659 61.362 62.100 -0.131 0.000 0.965 16 T CB 0.871 69.708 68.868 -0.051 0.000 0.927 16 T HN 0.454 nan 8.240 nan 0.000 0.448 17 E N 3.324 123.453 120.200 -0.119 0.000 1.932 17 E HA 0.173 4.519 4.350 -0.005 0.000 0.275 17 E C 1.268 177.922 176.600 0.090 0.000 1.159 17 E CA -0.534 55.892 56.400 0.043 0.000 0.905 17 E CB 0.086 29.796 29.700 0.017 0.000 1.059 17 E HN 0.479 nan 8.360 nan 0.000 0.400 18 V N 1.829 121.820 119.914 0.127 0.000 2.867 18 V HA -0.246 3.871 4.120 -0.005 0.000 0.260 18 V C 1.167 177.399 176.094 0.231 0.000 1.099 18 V CA 2.105 64.506 62.300 0.167 0.000 1.122 18 V CB -0.727 31.152 31.823 0.093 0.000 0.708 18 V HN 0.644 nan 8.190 nan 0.000 0.490 19 N N 0.454 119.245 118.700 0.152 0.000 2.331 19 N HA -0.095 4.642 4.740 -0.005 0.000 0.180 19 N C 1.185 176.703 175.510 0.013 0.000 1.019 19 N CA 1.353 54.469 53.050 0.110 0.000 0.881 19 N CB -0.052 38.486 38.487 0.086 0.000 0.972 19 N HN 0.565 nan 8.380 nan 0.000 0.435 20 D N -0.879 119.526 120.400 0.008 0.000 2.463 20 D HA 0.088 4.725 4.640 -0.005 0.000 0.237 20 D C 0.077 176.325 176.300 -0.086 0.000 1.013 20 D CA 0.907 54.874 54.000 -0.055 0.000 0.910 20 D CB 0.488 41.286 40.800 -0.004 0.000 1.080 20 D HN -0.011 nan 8.370 nan 0.000 0.498 21 T N 0.575 115.125 114.554 -0.007 0.000 2.893 21 T HA 0.245 4.592 4.350 -0.005 0.000 0.291 21 T C -0.375 174.419 174.700 0.156 0.000 1.028 21 T CA -0.802 61.314 62.100 0.027 0.000 0.995 21 T CB 2.327 71.217 68.868 0.036 0.000 1.051 21 T HN -0.187 nan 8.240 nan 0.000 0.470 22 N N 3.155 121.965 118.700 0.184 0.000 2.442 22 N HA 0.168 4.904 4.740 -0.005 0.000 0.265 22 N C -1.532 174.078 175.510 0.166 0.000 1.138 22 N CA -2.087 51.154 53.050 0.318 0.000 0.956 22 N CB 1.301 40.004 38.487 0.360 0.000 1.067 22 N HN 0.204 nan 8.380 nan 0.000 0.474 23 P HA -0.092 nan 4.420 nan 0.000 0.225 23 P C 1.432 178.716 177.300 -0.027 0.000 1.148 23 P CA 0.845 63.963 63.100 0.030 0.000 0.779 23 P CB 0.333 32.031 31.700 -0.004 0.000 0.780 24 L N -0.627 120.527 121.223 -0.115 0.000 2.353 24 L HA -0.144 4.193 4.340 -0.005 0.000 0.220 24 L C 1.956 178.605 176.870 -0.368 0.000 1.133 24 L CA 1.185 55.752 54.840 -0.455 0.000 0.798 24 L CB -1.254 40.222 42.059 -0.971 0.000 0.922 24 L HN 0.005 nan 8.230 nan 0.000 0.445 25 N N 0.090 118.770 118.700 -0.035 0.000 2.348 25 N HA -0.184 4.553 4.740 -0.005 0.000 0.185 25 N C 1.424 177.084 175.510 0.249 0.000 1.019 25 N CA 0.821 54.002 53.050 0.220 0.000 0.880 25 N CB -0.128 38.505 38.487 0.244 0.000 0.965 25 N HN 0.360 nan 8.380 nan 0.000 0.437 26 N N 0.394 119.185 118.700 0.153 0.000 2.520 26 N HA -0.060 4.677 4.740 -0.005 0.000 0.185 26 N C 1.124 176.746 175.510 0.187 0.000 1.068 26 N CA 0.600 53.767 53.050 0.194 0.000 0.911 26 N CB 0.075 38.608 38.487 0.077 0.000 0.961 26 N HN 0.388 nan 8.380 nan 0.000 0.446 27 L N 0.402 121.687 121.223 0.104 0.000 2.418 27 L HA 0.011 4.348 4.340 -0.005 0.000 0.218 27 L C 1.224 178.139 176.870 0.075 0.000 1.125 27 L CA 0.465 55.354 54.840 0.082 0.000 0.835 27 L CB -0.271 41.811 42.059 0.039 0.000 0.953 27 L HN 0.101 nan 8.230 nan 0.000 0.454 28 N N -0.372 118.336 118.700 0.013 0.000 2.609 28 N HA -0.048 4.689 4.740 -0.005 0.000 0.190 28 N C -0.573 174.618 175.510 -0.532 0.000 1.157 28 N CA 0.372 53.248 53.050 -0.290 0.000 0.918 28 N CB 0.123 38.368 38.487 -0.403 0.000 0.978 28 N HN 0.117 nan 8.380 nan 0.000 0.448 29 F N -0.113 119.965 119.950 0.214 0.000 2.449 29 F HA 0.411 4.936 4.527 -0.003 0.000 0.342 29 F C 0.345 176.208 175.800 0.106 0.000 1.127 29 F CA -0.728 57.391 58.000 0.198 0.000 0.975 29 F CB 1.921 41.041 39.000 0.199 0.000 1.146 29 F HN -0.329 nan 8.300 nan 0.000 0.444 30 T N 3.659 118.346 114.554 0.220 0.000 2.916 30 T HA 0.607 4.954 4.350 -0.005 0.000 0.292 30 T C -0.751 174.010 174.700 0.102 0.000 1.064 30 T CA -0.716 61.452 62.100 0.114 0.000 1.011 30 T CB 1.566 70.472 68.868 0.063 0.000 1.152 30 T HN 0.335 nan 8.240 nan 0.000 0.510 31 L N 2.818 124.066 121.223 0.042 0.000 2.257 31 L HA 0.419 4.756 4.340 -0.005 0.000 0.290 31 L C 1.589 178.480 176.870 0.034 0.000 1.044 31 L CA -0.535 54.322 54.840 0.029 0.000 0.810 31 L CB 1.300 43.334 42.059 -0.043 0.000 1.193 31 L HN 0.739 nan 8.230 nan 0.000 0.425 32 K N 3.077 123.508 120.400 0.051 0.000 2.015 32 K HA -0.232 4.085 4.320 -0.005 0.000 0.216 32 K C 1.558 178.176 176.600 0.030 0.000 1.052 32 K CA 2.139 58.452 56.287 0.042 0.000 0.937 32 K CB 0.153 32.682 32.500 0.049 0.000 0.719 32 K HN 0.612 nan 8.250 nan 0.000 0.446 33 N N 0.070 118.789 118.700 0.032 0.000 2.106 33 N HA -0.132 4.605 4.740 -0.005 0.000 0.188 33 N C 1.935 177.456 175.510 0.020 0.000 1.029 33 N CA 1.824 54.890 53.050 0.027 0.000 0.848 33 N CB -0.428 38.079 38.487 0.034 0.000 1.007 33 N HN 0.444 nan 8.380 nan 0.000 0.423 34 S N -0.864 114.845 115.700 0.015 0.000 2.470 34 S HA 0.166 4.633 4.470 -0.005 0.000 0.225 34 S C 1.637 176.236 174.600 -0.002 0.000 1.006 34 S CA 0.884 59.086 58.200 0.005 0.000 0.934 34 S CB -0.035 63.162 63.200 -0.006 0.000 0.778 34 S HN 0.458 nan 8.310 nan 0.000 0.517 35 G N 0.588 109.389 108.800 0.001 0.000 2.189 35 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.267 35 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.267 35 G C 0.145 175.041 174.900 -0.008 0.000 0.975 35 G CA 0.655 45.756 45.100 0.001 0.000 0.644 35 G HN 0.605 nan 8.290 nan 0.000 0.537 36 K N 1.214 121.600 120.400 -0.024 0.000 2.126 36 K HA 0.558 4.875 4.320 -0.005 0.000 0.257 36 K C -2.129 174.447 176.600 -0.040 0.000 1.007 36 K CA -1.943 54.321 56.287 -0.039 0.000 0.928 36 K CB 0.499 32.959 32.500 -0.067 0.000 1.013 36 K HN 0.061 nan 8.250 nan 0.000 0.473 37 P HA -0.023 nan 4.420 nan 0.000 0.269 37 P C 0.206 177.476 177.300 -0.049 0.000 1.209 37 P CA -0.205 62.892 63.100 -0.004 0.000 0.776 37 P CB 0.563 32.262 31.700 -0.002 0.000 0.876 38 L N 4.306 125.536 121.223 0.012 0.000 2.072 38 L HA -0.010 4.327 4.340 -0.005 0.000 0.205 38 L C 0.422 177.273 176.870 -0.032 0.000 1.079 38 L CA 1.635 56.453 54.840 -0.038 0.000 0.752 38 L CB -0.121 42.002 42.059 0.106 0.000 0.906 38 L HN 0.051 nan 8.230 nan 0.000 0.436 39 V N 1.437 121.363 119.914 0.019 0.000 2.530 39 V HA 0.081 4.198 4.120 -0.005 0.000 0.282 39 V C 0.609 176.662 176.094 -0.069 0.000 1.048 39 V CA -0.121 62.173 62.300 -0.009 0.000 0.997 39 V CB 1.113 32.948 31.823 0.019 0.000 0.987 39 V HN 0.314 nan 8.190 nan 0.000 0.477 40 D N 3.026 123.350 120.400 -0.126 0.000 2.394 40 D HA 0.173 4.810 4.640 -0.005 0.000 0.226 40 D C 0.235 176.361 176.300 -0.290 0.000 0.990 40 D CA 0.903 54.790 54.000 -0.189 0.000 0.902 40 D CB 0.489 41.172 40.800 -0.196 0.000 1.038 40 D HN 0.418 nan 8.370 nan 0.000 0.499 41 M N 1.209 120.561 119.600 -0.413 0.000 2.326 41 M HA 0.396 4.872 4.480 -0.005 0.000 0.292 41 M C -0.926 175.191 176.300 -0.305 0.000 1.081 41 M CA -0.809 54.208 55.300 -0.471 0.000 0.919 41 M CB 2.645 34.676 32.600 -0.949 0.000 1.634 41 M HN -0.419 nan 8.290 nan 0.000 0.451 42 V N 3.150 122.933 119.914 -0.218 0.000 2.435 42 V HA 0.563 4.680 4.120 -0.005 0.000 0.290 42 V C -0.211 175.752 176.094 -0.219 0.000 1.030 42 V CA -0.720 61.478 62.300 -0.170 0.000 0.881 42 V CB 2.163 33.916 31.823 -0.117 0.000 0.983 42 V HN 0.701 nan 8.190 nan 0.000 0.445 43 V N 6.328 126.050 119.914 -0.319 0.000 2.384 43 V HA 0.406 4.523 4.120 -0.005 0.000 0.287 43 V C -0.070 175.841 176.094 -0.306 0.000 1.020 43 V CA -0.565 61.448 62.300 -0.479 0.000 0.850 43 V CB 1.601 32.681 31.823 -1.238 0.000 0.987 43 V HN 0.638 nan 8.190 nan 0.000 0.436 44 L N 5.571 126.686 121.223 -0.180 0.000 2.342 44 L HA 0.391 4.728 4.340 -0.005 0.000 0.285 44 L C -0.500 176.364 176.870 -0.009 0.000 1.095 44 L CA 0.115 54.905 54.840 -0.084 0.000 0.843 44 L CB 0.020 42.022 42.059 -0.095 0.000 1.201 44 L HN 0.537 nan 8.230 nan 0.000 0.445 45 F N 3.750 123.646 119.950 -0.090 0.000 2.334 45 F HA 0.527 5.051 4.527 -0.006 0.000 0.367 45 F C 0.239 176.076 175.800 0.061 0.000 1.115 45 F CA 0.157 58.177 58.000 0.034 0.000 1.116 45 F CB 1.157 40.235 39.000 0.130 0.000 1.230 45 F HN 0.452 nan 8.300 nan 0.000 0.484 46 S N 3.793 119.351 115.700 -0.237 0.000 2.567 46 S HA 0.821 5.288 4.470 -0.005 0.000 0.270 46 S C -0.983 173.502 174.600 -0.193 0.000 1.152 46 S CA -0.392 57.582 58.200 -0.377 0.000 0.835 46 S CB 0.986 63.626 63.200 -0.934 0.000 1.115 46 S HN 0.912 nan 8.310 nan 0.000 0.459 47 A N 2.699 125.448 122.820 -0.118 0.000 2.246 47 A HA 0.812 5.129 4.320 -0.005 0.000 0.291 47 A C -0.242 177.317 177.584 -0.041 0.000 1.103 47 A CA -0.526 51.480 52.037 -0.050 0.000 0.844 47 A CB 0.309 19.307 19.000 -0.004 0.000 1.136 47 A HN 0.815 nan 8.150 nan 0.000 0.500 48 N N -0.833 117.860 118.700 -0.011 0.000 2.380 48 N HA 0.424 5.161 4.740 -0.005 0.000 0.290 48 N C -1.426 174.074 175.510 -0.016 0.000 1.236 48 N CA -0.362 52.670 53.050 -0.029 0.000 0.780 48 N CB 2.149 40.589 38.487 -0.077 0.000 1.438 48 N HN 0.641 nan 8.380 nan 0.000 0.491 49 I N 1.137 121.665 120.570 -0.069 0.000 2.336 49 I HA 0.334 4.501 4.170 -0.005 0.000 0.292 49 I C -0.905 175.030 176.117 -0.303 0.000 0.991 49 I CA -0.354 60.834 61.300 -0.186 0.000 1.227 49 I CB 0.300 38.136 38.000 -0.274 0.000 1.366 49 I HN 0.316 nan 8.210 nan 0.000 0.466 50 N N 5.635 124.032 118.700 -0.504 0.000 2.455 50 N HA 0.309 5.046 4.740 -0.005 0.000 0.278 50 N C -1.929 173.403 175.510 -0.297 0.000 1.291 50 N CA -0.450 52.306 53.050 -0.490 0.000 0.780 50 N CB 2.174 40.276 38.487 -0.641 0.000 1.520 50 N HN 0.480 nan 8.380 nan 0.000 0.486 51 Y N 0.736 120.981 120.300 -0.093 0.000 2.335 51 Y HA 0.243 4.790 4.550 -0.005 0.000 0.338 51 Y C -0.725 175.368 175.900 0.321 0.000 0.977 51 Y CA -0.822 57.372 58.100 0.155 0.000 1.114 51 Y CB 0.957 39.482 38.460 0.109 0.000 1.182 51 Y HN 0.407 nan 8.280 nan 0.000 0.463 52 D N 4.740 125.023 120.400 -0.195 0.000 2.412 52 D HA 0.347 4.984 4.640 -0.005 0.000 0.224 52 D C 0.505 176.387 176.300 -0.696 0.000 1.093 52 D CA 0.125 53.987 54.000 -0.230 0.000 0.850 52 D CB 1.397 42.119 40.800 -0.129 0.000 1.046 52 D HN 0.712 nan 8.370 nan 0.000 0.507 53 A N 3.928 126.480 122.820 -0.448 0.000 1.969 53 A HA 0.066 4.383 4.320 -0.005 0.000 0.218 53 A C 2.100 179.617 177.584 -0.111 0.000 1.169 53 A CA 1.554 53.451 52.037 -0.233 0.000 0.635 53 A CB -0.531 18.512 19.000 0.072 0.000 0.810 53 A HN 0.643 nan 8.150 nan 0.000 0.445 54 A N 0.643 123.400 122.820 -0.106 0.000 1.845 54 A HA -0.171 4.146 4.320 -0.005 0.000 0.215 54 A C 1.645 179.195 177.584 -0.057 0.000 1.195 54 A CA 1.669 53.671 52.037 -0.058 0.000 0.616 54 A CB -0.471 18.493 19.000 -0.059 0.000 0.832 54 A HN 0.528 nan 8.150 nan 0.000 0.443 55 N N -0.200 118.444 118.700 -0.095 0.000 2.270 55 N HA 0.067 4.804 4.740 -0.005 0.000 0.198 55 N C -0.305 175.175 175.510 -0.051 0.000 1.117 55 N CA 0.818 53.831 53.050 -0.061 0.000 0.845 55 N CB 0.110 38.559 38.487 -0.064 0.000 0.980 55 N HN 0.543 nan 8.380 nan 0.000 0.486 56 D N 1.210 121.546 120.400 -0.107 0.000 2.704 56 D HA -0.227 4.410 4.640 -0.005 0.000 0.232 56 D C -0.375 175.969 176.300 0.074 0.000 1.183 56 D CA 0.990 54.994 54.000 0.007 0.000 0.647 56 D CB -0.928 39.974 40.800 0.170 0.000 1.013 56 D HN 0.309 nan 8.370 nan 0.000 0.415 57 K N 0.169 120.528 120.400 -0.069 0.000 2.324 57 K HA 0.586 4.903 4.320 -0.005 0.000 0.253 57 K C -0.939 175.824 176.600 0.271 0.000 0.932 57 K CA -1.043 55.313 56.287 0.117 0.000 0.799 57 K CB 1.684 34.230 32.500 0.077 0.000 1.154 57 K HN -0.027 nan 8.250 nan 0.000 0.425 58 V N 5.763 125.888 119.914 0.352 0.000 2.509 58 V HA 0.467 4.584 4.120 -0.005 0.000 0.284 58 V C -0.576 175.780 176.094 0.437 0.000 1.047 58 V CA -0.224 62.272 62.300 0.326 0.000 0.952 58 V CB 0.450 32.371 31.823 0.163 0.000 0.988 58 V HN 0.708 nan 8.190 nan 0.000 0.469 59 F N 3.422 123.512 119.950 0.232 0.000 2.643 59 F HA 0.796 5.320 4.527 -0.006 0.000 0.314 59 F C -0.818 175.239 175.800 0.427 0.000 1.096 59 F CA -1.409 56.799 58.000 0.347 0.000 0.953 59 F CB 1.403 40.510 39.000 0.179 0.000 1.345 59 F HN 0.111 nan 8.300 nan 0.000 0.468 60 V N 2.218 122.448 119.914 0.527 0.000 2.408 60 V HA 0.352 4.469 4.120 -0.005 0.000 0.267 60 V C 0.010 176.274 176.094 0.282 0.000 1.047 60 V CA -0.189 62.309 62.300 0.329 0.000 0.937 60 V CB 0.551 32.520 31.823 0.243 0.000 0.999 60 V HN 0.830 nan 8.190 nan 0.000 0.472 61 S N 5.345 121.081 115.700 0.060 0.000 2.422 61 S HA 0.465 4.932 4.470 -0.005 0.000 0.308 61 S C -0.219 174.435 174.600 0.089 0.000 1.097 61 S CA -0.741 57.527 58.200 0.113 0.000 1.099 61 S CB 0.077 63.199 63.200 -0.131 0.000 0.976 61 S HN 0.855 nan 8.310 nan 0.000 0.471 62 N N 3.844 122.611 118.700 0.111 0.000 2.408 62 N HA 0.312 5.049 4.740 -0.005 0.000 0.280 62 N C -0.476 175.059 175.510 0.042 0.000 1.002 62 N CA -0.933 52.142 53.050 0.042 0.000 0.907 62 N CB 0.918 39.410 38.487 0.008 0.000 1.161 62 N HN 0.771 nan 8.380 nan 0.000 0.488 63 N N 2.490 121.204 118.700 0.024 0.000 2.326 63 N HA 0.150 4.887 4.740 -0.005 0.000 0.239 63 N C -1.979 173.552 175.510 0.035 0.000 1.301 63 N CA -1.238 51.834 53.050 0.037 0.000 0.909 63 N CB 0.026 38.532 38.487 0.033 0.000 1.156 63 N HN 0.201 nan 8.380 nan 0.000 0.462 64 P HA -0.121 nan 4.420 nan 0.000 0.216 64 P C 0.538 177.878 177.300 0.066 0.000 1.150 64 P CA 1.325 64.464 63.100 0.065 0.000 0.837 64 P CB 0.075 31.826 31.700 0.086 0.000 0.786 65 N N -0.647 118.114 118.700 0.102 0.000 2.106 65 N HA -0.083 4.654 4.740 -0.005 0.000 0.188 65 N C 1.798 177.262 175.510 -0.076 0.000 1.029 65 N CA 1.103 54.239 53.050 0.144 0.000 0.848 65 N CB -1.044 37.626 38.487 0.304 0.000 1.007 65 N HN 0.017 nan 8.380 nan 0.000 0.423 66 V N 1.651 121.530 119.914 -0.059 0.000 2.295 66 V HA -0.223 3.893 4.120 -0.005 0.000 0.246 66 V C 2.581 178.546 176.094 -0.216 0.000 1.049 66 V CA 1.571 63.788 62.300 -0.138 0.000 1.024 66 V CB -0.633 31.131 31.823 -0.098 0.000 0.648 66 V HN 0.235 nan 8.190 nan 0.000 0.447 67 Q N 0.146 119.856 119.800 -0.149 0.000 2.096 67 Q HA -0.268 4.069 4.340 -0.005 0.000 0.204 67 Q C 2.100 177.960 176.000 -0.233 0.000 0.982 67 Q CA 2.438 58.138 55.803 -0.170 0.000 0.850 67 Q CB -0.612 28.087 28.738 -0.065 0.000 0.901 67 Q HN 0.834 nan 8.270 nan 0.000 0.422 68 H N -0.689 118.193 119.070 -0.313 0.000 2.319 68 H HA -0.112 4.440 4.556 -0.007 0.000 0.297 68 H C 1.629 176.669 175.328 -0.480 0.000 1.097 68 H CA 2.191 57.992 56.048 -0.413 0.000 1.285 68 H CB -0.154 29.210 29.762 -0.663 0.000 1.368 68 H HN 0.310 nan 8.280 nan 0.000 0.495 69 L N -0.388 120.483 121.223 -0.586 0.000 2.109 69 L HA -0.118 4.219 4.340 -0.005 0.000 0.207 69 L C 2.460 179.130 176.870 -0.334 0.000 1.086 69 L CA 0.692 55.207 54.840 -0.541 0.000 0.760 69 L CB -0.279 41.451 42.059 -0.548 0.000 0.910 69 L HN 0.331 nan 8.230 nan 0.000 0.437 70 L N -0.938 120.035 121.223 -0.418 0.000 2.044 70 L HA -0.157 4.180 4.340 -0.005 0.000 0.205 70 L C 2.643 179.292 176.870 -0.367 0.000 1.075 70 L CA 1.325 55.819 54.840 -0.575 0.000 0.747 70 L CB -0.821 40.600 42.059 -1.063 0.000 0.903 70 L HN 0.210 nan 8.230 nan 0.000 0.435 71 T N -0.097 114.278 114.554 -0.299 0.000 2.684 71 T HA -0.136 4.211 4.350 -0.005 0.000 0.267 71 T C 1.208 175.842 174.700 -0.110 0.000 1.036 71 T CA 1.251 63.273 62.100 -0.130 0.000 1.148 71 T CB -0.191 68.589 68.868 -0.146 0.000 0.863 71 T HN 0.295 nan 8.240 nan 0.000 0.436 72 N N 1.817 120.411 118.700 -0.177 0.000 2.455 72 N HA 0.067 4.803 4.740 -0.005 0.000 0.258 72 N C 1.575 177.071 175.510 -0.023 0.000 1.158 72 N CA -0.136 52.852 53.050 -0.102 0.000 0.893 72 N CB 0.266 38.680 38.487 -0.121 0.000 1.173 72 N HN 0.564 nan 8.380 nan 0.000 0.503 73 R N 0.114 120.596 120.500 -0.029 0.000 2.159 73 R HA -0.050 4.287 4.340 -0.005 0.000 0.237 73 R C 1.548 177.830 176.300 -0.030 0.000 1.131 73 R CA 1.305 57.398 56.100 -0.011 0.000 0.982 73 R CB -0.389 29.916 30.300 0.007 0.000 0.868 73 R HN 0.063 nan 8.270 nan 0.000 0.453 74 A N 1.605 124.395 122.820 -0.050 0.000 2.015 74 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 74 A C 2.157 179.671 177.584 -0.117 0.000 1.163 74 A CA 1.471 53.468 52.037 -0.066 0.000 0.646 74 A CB -0.325 18.640 19.000 -0.058 0.000 0.806 74 A HN 0.459 nan 8.150 nan 0.000 0.448 75 K N -2.014 118.270 120.400 -0.194 0.000 2.067 75 K HA -0.035 4.282 4.320 -0.005 0.000 0.203 75 K C 1.544 177.878 176.600 -0.444 0.000 1.048 75 K CA 1.179 57.245 56.287 -0.368 0.000 0.954 75 K CB -0.161 31.969 32.500 -0.616 0.000 0.737 75 K HN 0.473 nan 8.250 nan 0.000 0.444 76 Y N 0.223 120.459 120.300 -0.107 0.000 2.479 76 Y HA 0.139 4.688 4.550 -0.002 0.000 0.283 76 Y C 1.749 177.573 175.900 -0.127 0.000 1.109 76 Y CA 0.315 58.339 58.100 -0.127 0.000 1.239 76 Y CB 0.359 38.720 38.460 -0.166 0.000 1.108 76 Y HN -0.046 nan 8.280 nan 0.000 0.548 77 L N -0.879 120.359 121.223 0.025 0.000 2.445 77 L HA 0.110 4.447 4.340 -0.005 0.000 0.207 77 L C 2.220 179.069 176.870 -0.035 0.000 1.053 77 L CA 0.346 55.177 54.840 -0.015 0.000 0.841 77 L CB -0.354 41.692 42.059 -0.022 0.000 1.074 77 L HN -0.063 nan 8.230 nan 0.000 0.479 78 K N 1.293 121.670 120.400 -0.038 0.000 2.074 78 K HA -0.169 4.148 4.320 -0.005 0.000 0.209 78 K C -0.575 175.998 176.600 -0.045 0.000 1.048 78 K CA 1.718 57.981 56.287 -0.040 0.000 0.926 78 K CB -0.722 31.755 32.500 -0.038 0.000 0.713 78 K HN 0.146 nan 8.250 nan 0.000 0.444 79 P HA -0.161 nan 4.420 nan 0.000 0.218 79 P C 1.111 178.381 177.300 -0.049 0.000 1.148 79 P CA 1.193 64.260 63.100 -0.055 0.000 0.822 79 P CB 0.020 31.675 31.700 -0.074 0.000 0.784 80 L N -0.961 120.229 121.223 -0.054 0.000 2.005 80 L HA -0.183 4.154 4.340 -0.005 0.000 0.207 80 L C 2.639 179.482 176.870 -0.045 0.000 1.072 80 L CA 1.587 56.397 54.840 -0.050 0.000 0.744 80 L CB -1.149 40.877 42.059 -0.056 0.000 0.895 80 L HN -0.028 nan 8.230 nan 0.000 0.433 81 Q N -0.122 119.652 119.800 -0.043 0.000 2.135 81 Q HA -0.219 4.118 4.340 -0.005 0.000 0.204 81 Q C 1.733 177.714 176.000 -0.032 0.000 0.981 81 Q CA 1.448 57.228 55.803 -0.038 0.000 0.856 81 Q CB -0.153 28.565 28.738 -0.033 0.000 0.902 81 Q HN 0.443 nan 8.270 nan 0.000 0.425 82 D N 0.402 120.784 120.400 -0.030 0.000 2.218 82 D HA -0.108 4.529 4.640 -0.005 0.000 0.204 82 D C 1.207 177.493 176.300 -0.023 0.000 0.976 82 D CA 1.004 54.989 54.000 -0.025 0.000 0.853 82 D CB 0.088 40.873 40.800 -0.025 0.000 0.939 82 D HN 0.075 nan 8.370 nan 0.000 0.481 83 K N -0.486 119.898 120.400 -0.026 0.000 2.417 83 K HA 0.189 4.506 4.320 -0.005 0.000 0.196 83 K C 1.131 177.714 176.600 -0.029 0.000 1.023 83 K CA 0.384 56.657 56.287 -0.024 0.000 1.122 83 K CB 0.978 33.466 32.500 -0.021 0.000 0.850 83 K HN 0.147 nan 8.250 nan 0.000 0.521 84 G N 1.857 110.638 108.800 -0.031 0.000 2.159 84 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.256 84 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.256 84 G C 0.182 175.051 174.900 -0.052 0.000 0.977 84 G CA -0.169 44.910 45.100 -0.035 0.000 0.652 84 G HN 0.294 nan 8.290 nan 0.000 0.531 85 I N 1.274 121.809 120.570 -0.059 0.000 2.416 85 I HA 0.245 4.411 4.170 -0.005 0.000 0.288 85 I C 0.475 176.537 176.117 -0.092 0.000 1.051 85 I CA -0.548 60.701 61.300 -0.085 0.000 1.375 85 I CB 0.843 38.799 38.000 -0.073 0.000 1.407 85 I HN -0.153 nan 8.210 nan 0.000 0.516 86 K N 5.628 125.953 120.400 -0.125 0.000 2.218 86 K HA 0.411 4.728 4.320 -0.005 0.000 0.276 86 K C -0.693 175.833 176.600 -0.123 0.000 1.022 86 K CA -0.507 55.713 56.287 -0.112 0.000 0.946 86 K CB 1.665 34.091 32.500 -0.124 0.000 1.000 86 K HN 0.264 nan 8.250 nan 0.000 0.468 87 V N 5.161 125.021 119.914 -0.090 0.000 2.357 87 V HA 0.414 4.531 4.120 -0.005 0.000 0.284 87 V C 0.206 176.253 176.094 -0.078 0.000 1.018 87 V CA -0.728 61.518 62.300 -0.091 0.000 0.841 87 V CB 0.963 32.745 31.823 -0.070 0.000 0.991 87 V HN 0.551 nan 8.190 nan 0.000 0.437 88 I N 5.335 125.844 120.570 -0.101 0.000 2.441 88 I HA 0.441 4.608 4.170 -0.005 0.000 0.295 88 I C -0.624 175.437 176.117 -0.093 0.000 0.994 88 I CA -0.809 60.444 61.300 -0.080 0.000 1.144 88 I CB 2.021 39.982 38.000 -0.065 0.000 1.314 88 I HN 0.420 nan 8.210 nan 0.000 0.445 89 L N 5.706 126.894 121.223 -0.059 0.000 2.275 89 L HA 0.421 4.758 4.340 -0.005 0.000 0.288 89 L C 0.142 177.006 176.870 -0.010 0.000 1.046 89 L CA 0.389 55.199 54.840 -0.050 0.000 0.805 89 L CB 1.536 43.572 42.059 -0.038 0.000 1.193 89 L HN 0.607 nan 8.230 nan 0.000 0.426 90 S N 5.364 121.074 115.700 0.016 0.000 2.584 90 S HA 0.633 5.100 4.470 -0.005 0.000 0.273 90 S C -0.380 174.260 174.600 0.067 0.000 1.311 90 S CA -0.703 57.588 58.200 0.152 0.000 1.034 90 S CB 0.357 63.693 63.200 0.228 0.000 0.939 90 S HN 0.484 nan 8.310 nan 0.000 0.513 91 I N 4.644 125.293 120.570 0.131 0.000 2.418 91 I HA 0.515 4.682 4.170 -0.005 0.000 0.287 91 I C -0.634 175.581 176.117 0.163 0.000 1.008 91 I CA -0.634 60.771 61.300 0.175 0.000 1.104 91 I CB 1.093 39.323 38.000 0.382 0.000 1.264 91 I HN 0.563 nan 8.210 nan 0.000 0.438 92 L N 4.647 125.914 121.223 0.073 0.000 2.354 92 L HA 0.856 5.193 4.340 -0.005 0.000 0.264 92 L C 0.486 177.373 176.870 0.029 0.000 1.008 92 L CA -0.092 54.791 54.840 0.073 0.000 0.819 92 L CB 2.109 44.169 42.059 0.002 0.000 1.339 92 L HN 0.678 nan 8.230 nan 0.000 0.420 93 G N 1.045 109.856 108.800 0.019 0.000 2.664 93 G HA2 0.095 4.052 3.960 -0.005 0.000 0.242 93 G HA3 0.095 4.052 3.960 -0.005 0.000 0.242 93 G C -0.152 174.664 174.900 -0.139 0.000 1.225 93 G CA -0.099 44.945 45.100 -0.094 0.000 0.849 93 G HN 0.841 nan 8.290 nan 0.000 0.581 94 N N -0.655 117.894 118.700 -0.252 0.000 2.636 94 N HA 0.040 4.777 4.740 -0.005 0.000 0.287 94 N C -0.265 175.063 175.510 -0.304 0.000 1.817 94 N CA -0.561 52.268 53.050 -0.369 0.000 0.842 94 N CB -0.054 38.320 38.487 -0.188 0.000 1.353 94 N HN 0.651 nan 8.380 nan 0.000 0.500 95 H N -0.715 118.333 119.070 -0.036 0.000 2.899 95 H HA -0.173 4.379 4.556 -0.005 0.000 0.282 95 H C -0.535 174.754 175.328 -0.066 0.000 1.198 95 H CA 1.738 57.759 56.048 -0.044 0.000 1.140 95 H CB -1.745 28.005 29.762 -0.020 0.000 1.317 95 H HN 0.741 nan 8.280 nan 0.000 0.375 96 D N -0.975 119.398 120.400 -0.046 0.000 2.687 96 D HA 0.303 4.940 4.640 -0.005 0.000 0.264 96 D C 1.475 177.669 176.300 -0.177 0.000 1.091 96 D CA -0.390 53.575 54.000 -0.058 0.000 1.123 96 D CB 0.291 41.095 40.800 0.006 0.000 1.407 96 D HN 0.191 nan 8.370 nan 0.000 0.591 97 R N -0.281 120.073 120.500 -0.243 0.000 2.241 97 R HA 0.007 4.343 4.340 -0.005 0.000 0.224 97 R C 0.357 176.307 176.300 -0.583 0.000 1.101 97 R CA 0.745 56.589 56.100 -0.428 0.000 0.995 97 R CB -0.595 29.343 30.300 -0.603 0.000 0.870 97 R HN 0.404 nan 8.270 nan 0.000 0.463 98 S N -0.617 114.804 115.700 -0.464 0.000 2.646 98 S HA 0.737 5.203 4.470 -0.005 0.000 0.276 98 S C 0.182 174.674 174.600 -0.180 0.000 1.222 98 S CA -0.242 57.783 58.200 -0.291 0.000 1.014 98 S CB 2.029 65.197 63.200 -0.054 0.000 0.991 98 S HN 0.434 nan 8.310 nan 0.000 0.533 99 G N 0.218 109.023 108.800 0.009 0.000 2.600 99 G HA2 0.463 4.420 3.960 -0.005 0.000 0.293 99 G HA3 0.463 4.420 3.960 -0.005 0.000 0.293 99 G C 0.097 175.042 174.900 0.075 0.000 1.408 99 G CA -0.768 44.346 45.100 0.024 0.000 0.782 99 G HN 0.522 nan 8.290 nan 0.000 0.482 100 I N 0.539 121.153 120.570 0.073 0.000 2.361 100 I HA -0.037 4.129 4.170 -0.005 0.000 0.251 100 I C 2.510 178.627 176.117 0.000 0.000 1.133 100 I CA 1.980 63.276 61.300 -0.007 0.000 1.413 100 I CB -0.861 37.160 38.000 0.036 0.000 1.073 100 I HN 0.563 nan 8.210 nan 0.000 0.424 101 A N 0.466 123.355 122.820 0.116 0.000 2.574 101 A HA 0.189 4.506 4.320 -0.005 0.000 0.283 101 A C 0.935 178.466 177.584 -0.087 0.000 1.270 101 A CA -0.027 52.017 52.037 0.013 0.000 0.945 101 A CB -1.032 17.980 19.000 0.019 0.000 1.127 101 A HN 0.634 nan 8.150 nan 0.000 0.522 102 N N -0.867 117.830 118.700 -0.005 0.000 2.307 102 N HA 0.284 5.021 4.740 -0.005 0.000 0.248 102 N C -0.622 174.968 175.510 0.132 0.000 1.322 102 N CA -0.399 52.642 53.050 -0.014 0.000 0.861 102 N CB 0.182 38.595 38.487 -0.123 0.000 1.303 102 N HN 0.219 nan 8.380 nan 0.000 0.498 103 L N 1.835 123.096 121.223 0.063 0.000 2.350 103 L HA 0.386 4.723 4.340 -0.005 0.000 0.275 103 L C 0.889 177.720 176.870 -0.065 0.000 1.099 103 L CA -0.922 53.914 54.840 -0.007 0.000 0.808 103 L CB 1.196 43.235 42.059 -0.033 0.000 1.149 103 L HN 0.239 nan 8.230 nan 0.000 0.442 104 S N 0.465 116.087 115.700 -0.130 0.000 2.608 104 S HA 0.113 4.580 4.470 -0.005 0.000 0.261 104 S C 1.120 175.672 174.600 -0.082 0.000 1.314 104 S CA -0.371 57.767 58.200 -0.104 0.000 0.992 104 S CB 1.044 64.166 63.200 -0.131 0.000 0.935 104 S HN 0.655 nan 8.310 nan 0.000 0.564 105 T N 1.630 116.145 114.554 -0.064 0.000 2.684 105 T HA -0.120 4.227 4.350 -0.005 0.000 0.267 105 T C 2.167 176.847 174.700 -0.033 0.000 1.036 105 T CA 1.673 63.746 62.100 -0.046 0.000 1.148 105 T CB -1.019 67.824 68.868 -0.041 0.000 0.863 105 T HN 0.811 nan 8.240 nan 0.000 0.436 106 A N 1.473 124.267 122.820 -0.043 0.000 1.877 106 A HA -0.117 4.200 4.320 -0.005 0.000 0.216 106 A C 2.342 179.911 177.584 -0.026 0.000 1.186 106 A CA 1.890 53.908 52.037 -0.031 0.000 0.620 106 A CB -0.616 18.360 19.000 -0.039 0.000 0.822 106 A HN 0.381 nan 8.150 nan 0.000 0.443 107 R N -0.623 119.840 120.500 -0.063 0.000 2.081 107 R HA -0.076 4.261 4.340 -0.005 0.000 0.235 107 R C 2.352 178.670 176.300 0.030 0.000 1.131 107 R CA 1.366 57.432 56.100 -0.057 0.000 0.960 107 R CB -0.409 29.767 30.300 -0.206 0.000 0.856 107 R HN 0.490 nan 8.270 nan 0.000 0.436 108 A N 0.707 123.536 122.820 0.015 0.000 1.908 108 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 108 A C 1.939 179.573 177.584 0.083 0.000 1.181 108 A CA 1.641 53.714 52.037 0.060 0.000 0.627 108 A CB -0.322 18.681 19.000 0.004 0.000 0.818 108 A HN 0.272 nan 8.150 nan 0.000 0.445 109 K N -0.483 119.945 120.400 0.046 0.000 2.026 109 K HA -0.026 4.291 4.320 -0.005 0.000 0.208 109 K C 2.317 178.949 176.600 0.053 0.000 1.048 109 K CA 1.153 57.462 56.287 0.036 0.000 0.929 109 K CB -0.305 32.207 32.500 0.020 0.000 0.713 109 K HN 0.439 nan 8.250 nan 0.000 0.439 110 A N 0.550 123.414 122.820 0.074 0.000 1.898 110 A HA -0.168 4.149 4.320 -0.005 0.000 0.216 110 A C 2.001 179.685 177.584 0.168 0.000 1.181 110 A CA 1.190 53.287 52.037 0.099 0.000 0.620 110 A CB -0.655 18.403 19.000 0.096 0.000 0.819 110 A HN 0.335 nan 8.150 nan 0.000 0.442 111 F N 0.924 120.901 119.950 0.044 0.000 2.146 111 F HA 0.003 4.527 4.527 -0.005 0.000 0.298 111 F C 2.539 178.389 175.800 0.083 0.000 1.096 111 F CA 0.744 58.789 58.000 0.075 0.000 1.275 111 F CB -0.525 38.520 39.000 0.075 0.000 1.008 111 F HN 0.244 nan 8.300 nan 0.000 0.480 112 A N -0.399 122.438 122.820 0.029 0.000 1.978 112 A HA -0.280 4.036 4.320 -0.005 0.000 0.220 112 A C 2.089 179.625 177.584 -0.080 0.000 1.170 112 A CA 1.893 53.907 52.037 -0.039 0.000 0.636 112 A CB -0.882 18.124 19.000 0.010 0.000 0.810 112 A HN 0.504 nan 8.150 nan 0.000 0.448 113 Q N -0.225 119.549 119.800 -0.044 0.000 2.079 113 Q HA -0.142 4.195 4.340 -0.005 0.000 0.200 113 Q C 1.895 177.856 176.000 -0.065 0.000 0.974 113 Q CA 1.775 57.555 55.803 -0.039 0.000 0.840 113 Q CB -0.197 28.538 28.738 -0.005 0.000 0.898 113 Q HN 0.618 nan 8.270 nan 0.000 0.430 114 E N 0.174 120.321 120.200 -0.088 0.000 2.058 114 E HA -0.170 4.177 4.350 -0.005 0.000 0.194 114 E C 2.091 178.584 176.600 -0.177 0.000 0.997 114 E CA 1.116 57.456 56.400 -0.101 0.000 0.801 114 E CB -0.334 29.329 29.700 -0.061 0.000 0.746 114 E HN 0.426 nan 8.360 nan 0.000 0.450 115 L N 0.917 121.951 121.223 -0.316 0.000 2.046 115 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 115 L C 2.761 179.561 176.870 -0.117 0.000 1.077 115 L CA 1.289 55.980 54.840 -0.249 0.000 0.747 115 L CB -0.453 41.446 42.059 -0.266 0.000 0.896 115 L HN 0.100 nan 8.230 nan 0.000 0.432 116 K N 0.316 120.657 120.400 -0.099 0.000 2.026 116 K HA -0.197 4.120 4.320 -0.005 0.000 0.208 116 K C 1.880 178.444 176.600 -0.061 0.000 1.048 116 K CA 1.665 57.914 56.287 -0.064 0.000 0.929 116 K CB -0.036 32.432 32.500 -0.053 0.000 0.713 116 K HN 0.282 nan 8.250 nan 0.000 0.439 117 N N 0.403 119.065 118.700 -0.064 0.000 2.069 117 N HA -0.124 4.612 4.740 -0.005 0.000 0.191 117 N C 1.745 177.205 175.510 -0.083 0.000 1.031 117 N CA 1.952 54.962 53.050 -0.067 0.000 0.852 117 N CB -0.873 37.584 38.487 -0.051 0.000 1.018 117 N HN 0.239 nan 8.380 nan 0.000 0.423 118 T N 0.397 114.923 114.554 -0.047 0.000 2.708 118 T HA -0.098 4.248 4.350 -0.005 0.000 0.266 118 T C 2.220 176.938 174.700 0.031 0.000 1.037 118 T CA 1.051 63.160 62.100 0.016 0.000 1.146 118 T CB -0.620 68.299 68.868 0.085 0.000 0.865 118 T HN 0.317 nan 8.240 nan 0.000 0.435 119 C N 1.642 120.943 119.300 0.003 0.000 2.425 119 C HA -0.062 4.395 4.460 -0.005 0.000 0.277 119 C C 2.625 177.604 174.990 -0.018 0.000 1.280 119 C CA 0.303 59.327 59.018 0.010 0.000 1.744 119 C CB -0.970 26.763 27.740 -0.012 0.000 1.989 119 C HN 0.543 nan 8.230 nan 0.000 0.491 120 D N 0.429 120.794 120.400 -0.058 0.000 2.103 120 D HA -0.069 4.568 4.640 -0.005 0.000 0.199 120 D C 2.163 178.383 176.300 -0.133 0.000 0.978 120 D CA 0.690 54.644 54.000 -0.077 0.000 0.829 120 D CB -0.561 40.192 40.800 -0.078 0.000 0.981 120 D HN 0.361 nan 8.370 nan 0.000 0.464 121 L N -0.079 121.002 121.223 -0.237 0.000 2.012 121 L HA -0.224 4.113 4.340 -0.005 0.000 0.210 121 L C 1.466 178.044 176.870 -0.487 0.000 1.073 121 L CA 1.567 56.134 54.840 -0.455 0.000 0.748 121 L CB -0.162 41.469 42.059 -0.714 0.000 0.891 121 L HN 0.128 nan 8.230 nan 0.000 0.431 122 Y N -0.982 119.298 120.300 -0.035 0.000 2.485 122 Y HA 0.156 4.702 4.550 -0.006 0.000 0.260 122 Y C 0.878 176.754 175.900 -0.040 0.000 1.173 122 Y CA -0.499 57.578 58.100 -0.040 0.000 1.252 122 Y CB -0.537 37.897 38.460 -0.044 0.000 1.123 122 Y HN 0.315 nan 8.280 nan 0.000 0.524 123 N N 0.909 119.642 118.700 0.055 0.000 2.727 123 N HA -0.207 4.530 4.740 -0.005 0.000 0.251 123 N C -1.184 174.345 175.510 0.031 0.000 1.040 123 N CA 0.322 53.388 53.050 0.026 0.000 0.712 123 N CB -1.280 37.215 38.487 0.014 0.000 0.912 123 N HN 0.378 nan 8.380 nan 0.000 0.545 124 L N -0.133 121.113 121.223 0.039 0.000 2.379 124 L HA 0.315 4.652 4.340 -0.005 0.000 0.269 124 L C 1.264 178.134 176.870 -0.000 0.000 1.084 124 L CA -0.773 54.078 54.840 0.018 0.000 0.802 124 L CB 0.689 42.768 42.059 0.033 0.000 1.175 124 L HN 0.109 nan 8.230 nan 0.000 0.448 125 D N 1.223 121.616 120.400 -0.012 0.000 2.340 125 D HA 0.215 4.852 4.640 -0.005 0.000 0.220 125 D C 0.696 176.997 176.300 0.002 0.000 1.039 125 D CA 0.496 54.491 54.000 -0.009 0.000 0.866 125 D CB 1.012 41.799 40.800 -0.021 0.000 0.913 125 D HN 0.739 nan 8.370 nan 0.000 0.523 126 G N -0.130 108.665 108.800 -0.008 0.000 2.356 126 G HA2 0.289 4.246 3.960 -0.005 0.000 0.288 126 G HA3 0.289 4.246 3.960 -0.005 0.000 0.288 126 G C -1.436 173.441 174.900 -0.039 0.000 1.302 126 G CA -0.296 44.800 45.100 -0.007 0.000 0.887 126 G HN 0.198 nan 8.290 nan 0.000 0.521 127 V N -2.533 117.333 119.914 -0.080 0.000 3.040 127 V HA 0.938 5.055 4.120 -0.005 0.000 0.312 127 V C -1.071 174.933 176.094 -0.151 0.000 1.115 127 V CA -1.186 61.007 62.300 -0.178 0.000 0.998 127 V CB 2.005 33.599 31.823 -0.382 0.000 1.042 127 V HN 1.759 nan 8.190 nan 0.000 0.433 128 F N 3.054 122.821 119.950 -0.306 0.000 2.518 128 F HA 0.846 5.370 4.527 -0.005 0.000 0.323 128 F C -1.569 174.157 175.800 -0.124 0.000 1.129 128 F CA -1.412 56.488 58.000 -0.166 0.000 0.920 128 F CB 1.769 40.736 39.000 -0.055 0.000 1.160 128 F HN 0.494 nan 8.300 nan 0.000 0.440 129 F N 4.459 124.082 119.950 -0.544 0.000 2.415 129 F HA 0.367 4.891 4.527 -0.005 0.000 0.348 129 F C -0.187 175.297 175.800 -0.527 0.000 1.119 129 F CA -0.886 56.925 58.000 -0.315 0.000 1.069 129 F CB 1.174 40.155 39.000 -0.032 0.000 1.124 129 F HN 0.352 nan 8.300 nan 0.000 0.472 130 D N 2.464 122.879 120.400 0.024 0.000 2.473 130 D HA 0.088 4.725 4.640 -0.005 0.000 0.253 130 D C -1.317 175.119 176.300 0.227 0.000 1.233 130 D CA -0.486 53.618 54.000 0.173 0.000 0.908 130 D CB 1.015 41.998 40.800 0.306 0.000 1.170 130 D HN 0.466 nan 8.370 nan 0.000 0.558 131 D N 3.435 123.987 120.400 0.254 0.000 2.483 131 D HA 0.225 4.862 4.640 -0.005 0.000 0.220 131 D C -0.772 175.618 176.300 0.150 0.000 1.173 131 D CA 0.157 54.274 54.000 0.195 0.000 0.964 131 D CB 0.174 41.100 40.800 0.210 0.000 1.046 131 D HN 0.304 nan 8.370 nan 0.000 0.517 132 E N 1.940 122.140 120.200 0.001 0.000 2.372 132 E HA 0.226 4.573 4.350 -0.005 0.000 0.279 132 E C -0.661 175.720 176.600 -0.364 0.000 0.946 132 E CA -0.947 55.275 56.400 -0.297 0.000 0.769 132 E CB 1.402 30.727 29.700 -0.626 0.000 1.230 132 E HN 0.267 nan 8.360 nan 0.000 0.442 133 Y N -1.857 118.430 120.300 -0.022 0.000 4.907 133 Y HA -0.271 4.276 4.550 -0.005 0.000 0.246 133 Y C 0.450 176.191 175.900 -0.265 0.000 0.968 133 Y CA 0.566 58.594 58.100 -0.120 0.000 1.961 133 Y CB -2.268 36.065 38.460 -0.210 0.000 1.487 133 Y HN 0.281 nan 8.280 nan 0.000 0.575 134 S N 0.052 115.581 115.700 -0.286 0.000 2.603 134 S HA 0.679 5.146 4.470 -0.005 0.000 0.268 134 S C 0.815 175.178 174.600 -0.396 0.000 1.317 134 S CA -0.145 57.761 58.200 -0.492 0.000 1.012 134 S CB 1.334 63.912 63.200 -1.037 0.000 0.926 134 S HN 0.502 nan 8.310 nan 0.000 0.539 135 A N 2.453 125.100 122.820 -0.287 0.000 3.079 135 A HA 0.463 4.780 4.320 -0.005 0.000 0.315 135 A C -0.877 176.633 177.584 -0.124 0.000 1.334 135 A CA -0.557 51.406 52.037 -0.125 0.000 1.048 135 A CB -0.516 18.473 19.000 -0.019 0.000 1.156 135 A HN 0.667 nan 8.150 nan 0.000 0.523 136 Y N 0.762 121.018 120.300 -0.073 0.000 2.717 136 Y HA 0.108 4.655 4.550 -0.005 0.000 0.330 136 Y C 1.141 176.983 175.900 -0.097 0.000 1.217 136 Y CA 0.770 58.802 58.100 -0.113 0.000 1.506 136 Y CB 0.365 38.773 38.460 -0.085 0.000 1.268 136 Y HN 0.569 nan 8.280 nan 0.000 0.561 137 Q N 1.240 121.061 119.800 0.036 0.000 2.235 137 Q HA 0.531 4.868 4.340 -0.005 0.000 0.256 137 Q C -0.755 175.239 176.000 -0.010 0.000 0.951 137 Q CA -0.784 55.013 55.803 -0.011 0.000 0.890 137 Q CB 1.726 30.427 28.738 -0.062 0.000 1.279 137 Q HN 0.585 nan 8.270 nan 0.000 0.444 138 T N 3.234 117.785 114.554 -0.006 0.000 2.809 138 T HA 0.434 4.780 4.350 -0.005 0.000 0.284 138 T C -2.063 172.633 174.700 -0.006 0.000 0.992 138 T CA -1.109 60.986 62.100 -0.008 0.000 0.957 138 T CB 1.069 69.933 68.868 -0.006 0.000 0.942 138 T HN 0.484 nan 8.240 nan 0.000 0.439 139 P HA 0.435 nan 4.420 nan 0.000 0.274 139 P C -2.945 174.351 177.300 -0.006 0.000 1.256 139 P CA -1.721 61.375 63.100 -0.006 0.000 0.795 139 P CB -0.331 31.368 31.700 -0.002 0.000 1.038 140 P HA 0.205 nan 4.420 nan 0.000 0.271 140 P C -2.232 175.095 177.300 0.044 0.000 1.220 140 P CA -0.839 62.270 63.100 0.015 0.000 0.768 140 P CB -0.912 30.806 31.700 0.030 0.000 0.848 141 P HA 0.027 nan 4.420 nan 0.000 0.272 141 P C 0.056 177.467 177.300 0.184 0.000 1.254 141 P CA -0.280 62.871 63.100 0.086 0.000 0.795 141 P CB 0.276 31.984 31.700 0.013 0.000 1.022 142 S N -0.395 115.390 115.700 0.142 0.000 2.544 142 S HA 0.322 4.789 4.470 -0.005 0.000 0.290 142 S C 1.385 175.998 174.600 0.021 0.000 1.276 142 S CA 1.000 59.252 58.200 0.087 0.000 1.075 142 S CB -1.568 61.678 63.200 0.076 0.000 0.849 142 S HN 0.873 nan 8.310 nan 0.000 0.494 143 G N 3.670 112.422 108.800 -0.080 0.000 2.176 143 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.253 143 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.253 143 G C -0.067 174.536 174.900 -0.494 0.000 0.979 143 G CA 0.253 45.185 45.100 -0.280 0.000 0.641 143 G HN 0.614 nan 8.290 nan 0.000 0.530 144 F N -0.294 119.618 119.950 -0.063 0.000 2.556 144 F HA 0.775 5.299 4.527 -0.005 0.000 0.327 144 F C 0.710 176.466 175.800 -0.073 0.000 1.059 144 F CA -0.550 57.403 58.000 -0.078 0.000 0.953 144 F CB 1.945 40.886 39.000 -0.099 0.000 1.227 144 F HN 0.349 nan 8.300 nan 0.000 0.478 145 V N -2.316 117.661 119.914 0.106 0.000 3.181 145 V HA 0.651 4.768 4.120 -0.005 0.000 0.314 145 V C -0.256 175.815 176.094 -0.039 0.000 1.173 145 V CA -0.905 61.400 62.300 0.008 0.000 1.052 145 V CB 1.288 33.094 31.823 -0.028 0.000 1.123 145 V HN 0.678 nan 8.190 nan 0.000 0.454 146 T N 3.289 117.801 114.554 -0.070 0.000 2.870 146 T HA 0.347 4.694 4.350 -0.005 0.000 0.300 146 T C -2.497 172.090 174.700 -0.188 0.000 0.989 146 T CA -0.098 61.930 62.100 -0.119 0.000 1.139 146 T CB 0.483 69.298 68.868 -0.088 0.000 0.920 146 T HN 0.769 nan 8.240 nan 0.000 0.537 147 P HA 0.183 nan 4.420 nan 0.000 0.264 147 P C -0.629 176.532 177.300 -0.232 0.000 1.193 147 P CA -0.043 62.789 63.100 -0.447 0.000 0.763 147 P CB 0.371 31.532 31.700 -0.899 0.000 0.810 148 S N 1.374 116.981 115.700 -0.155 0.000 2.567 148 S HA 0.276 4.743 4.470 -0.005 0.000 0.270 148 S C 0.860 175.455 174.600 -0.010 0.000 1.152 148 S CA -0.767 57.388 58.200 -0.074 0.000 0.835 148 S CB 0.774 63.935 63.200 -0.064 0.000 1.115 148 S HN 0.379 nan 8.310 nan 0.000 0.459 149 N N 2.163 120.887 118.700 0.040 0.000 2.309 149 N HA -0.147 4.590 4.740 -0.005 0.000 0.182 149 N C 0.780 176.378 175.510 0.148 0.000 1.018 149 N CA 1.326 54.476 53.050 0.167 0.000 0.876 149 N CB -1.068 37.525 38.487 0.177 0.000 0.972 149 N HN 0.581 nan 8.380 nan 0.000 0.434 150 N N 1.323 120.049 118.700 0.044 0.000 2.188 150 N HA 0.002 4.739 4.740 -0.005 0.000 0.184 150 N C 1.726 177.185 175.510 -0.084 0.000 1.018 150 N CA 1.515 54.553 53.050 -0.021 0.000 0.858 150 N CB -0.485 37.986 38.487 -0.028 0.000 0.989 150 N HN 0.471 nan 8.380 nan 0.000 0.426 151 A N 0.769 123.547 122.820 -0.069 0.000 1.930 151 A HA 0.122 4.439 4.320 -0.005 0.000 0.217 151 A C 2.323 179.839 177.584 -0.113 0.000 1.175 151 A CA 1.643 53.627 52.037 -0.088 0.000 0.627 151 A CB -0.667 18.288 19.000 -0.074 0.000 0.815 151 A HN 0.294 nan 8.150 nan 0.000 0.443 152 A N 0.032 122.806 122.820 -0.076 0.000 1.898 152 A HA 0.182 4.499 4.320 -0.005 0.000 0.216 152 A C 2.505 179.885 177.584 -0.340 0.000 1.181 152 A CA 1.972 53.963 52.037 -0.076 0.000 0.620 152 A CB -1.038 18.076 19.000 0.189 0.000 0.819 152 A HN 1.028 nan 8.150 nan 0.000 0.442 153 A N 0.119 122.569 122.820 -0.616 0.000 1.908 153 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 153 A C 2.175 179.423 177.584 -0.560 0.000 1.181 153 A CA 2.344 53.747 52.037 -1.057 0.000 0.627 153 A CB -0.483 18.076 19.000 -0.735 0.000 0.818 153 A HN 0.518 nan 8.150 nan 0.000 0.445 154 R N -0.208 120.087 120.500 -0.342 0.000 2.083 154 R HA -0.128 4.209 4.340 -0.005 0.000 0.237 154 R C 1.887 178.090 176.300 -0.161 0.000 1.137 154 R CA 2.002 57.970 56.100 -0.220 0.000 0.951 154 R CB -1.056 29.156 30.300 -0.146 0.000 0.851 154 R HN 0.425 nan 8.270 nan 0.000 0.434 155 L N 0.316 121.430 121.223 -0.181 0.000 2.017 155 L HA 0.035 4.372 4.340 -0.005 0.000 0.208 155 L C 2.194 178.996 176.870 -0.114 0.000 1.073 155 L CA 2.334 57.085 54.840 -0.148 0.000 0.745 155 L CB -1.086 40.835 42.059 -0.229 0.000 0.894 155 L HN 0.299 nan 8.230 nan 0.000 0.432 156 A N -1.306 121.430 122.820 -0.140 0.000 1.902 156 A HA -0.294 4.023 4.320 -0.005 0.000 0.217 156 A C 2.324 179.908 177.584 -0.000 0.000 1.181 156 A CA 1.873 54.004 52.037 0.157 0.000 0.623 156 A CB -1.282 17.941 19.000 0.373 0.000 0.818 156 A HN 0.675 nan 8.150 nan 0.000 0.443 157 Y N 0.738 120.672 120.300 -0.610 0.000 2.145 157 Y HA -0.207 4.340 4.550 -0.005 0.000 0.286 157 Y C 2.302 178.047 175.900 -0.259 0.000 1.145 157 Y CA 2.241 59.881 58.100 -0.766 0.000 1.148 157 Y CB -0.083 37.750 38.460 -1.045 0.000 0.981 157 Y HN 0.303 nan 8.280 nan 0.000 0.507 158 E N -0.325 119.749 120.200 -0.211 0.000 2.110 158 E HA -0.142 4.205 4.350 -0.005 0.000 0.193 158 E C 2.187 178.709 176.600 -0.130 0.000 0.988 158 E CA 1.667 57.961 56.400 -0.177 0.000 0.804 158 E CB -0.635 29.051 29.700 -0.024 0.000 0.745 158 E HN 0.541 nan 8.360 nan 0.000 0.458 159 T N 1.358 115.898 114.554 -0.025 0.000 2.708 159 T HA -0.159 4.188 4.350 -0.005 0.000 0.266 159 T C 1.893 176.591 174.700 -0.004 0.000 1.037 159 T CA 1.707 63.838 62.100 0.052 0.000 1.146 159 T CB -0.079 68.942 68.868 0.255 0.000 0.865 159 T HN -0.020 nan 8.240 nan 0.000 0.435 160 K N 1.289 121.676 120.400 -0.021 0.000 2.057 160 K HA -0.069 4.248 4.320 -0.005 0.000 0.207 160 K C 2.367 178.901 176.600 -0.110 0.000 1.049 160 K CA 1.312 57.584 56.287 -0.024 0.000 0.931 160 K CB -0.458 32.070 32.500 0.046 0.000 0.714 160 K HN 0.168 nan 8.250 nan 0.000 0.440 161 Q N -0.198 119.451 119.800 -0.252 0.000 2.170 161 Q HA -0.026 4.311 4.340 -0.005 0.000 0.203 161 Q C 2.049 177.973 176.000 -0.127 0.000 0.976 161 Q CA 1.611 57.270 55.803 -0.241 0.000 0.858 161 Q CB -0.475 28.041 28.738 -0.369 0.000 0.907 161 Q HN 0.428 nan 8.270 nan 0.000 0.433 162 A N 0.839 123.598 122.820 -0.101 0.000 2.014 162 A HA 0.005 4.322 4.320 -0.005 0.000 0.218 162 A C 1.376 178.933 177.584 -0.045 0.000 1.163 162 A CA 1.037 53.036 52.037 -0.062 0.000 0.652 162 A CB -0.081 18.888 19.000 -0.052 0.000 0.808 162 A HN 0.456 nan 8.150 nan 0.000 0.449 163 M N -2.710 116.867 119.600 -0.038 0.000 2.542 163 M HA 0.325 4.802 4.480 -0.005 0.000 0.273 163 M C -2.676 173.618 176.300 -0.010 0.000 1.296 163 M CA -1.578 53.709 55.300 -0.022 0.000 0.631 163 M CB 1.434 34.022 32.600 -0.020 0.000 1.747 163 M HN -0.145 nan 8.290 nan 0.000 0.378 164 P HA -0.092 nan 4.420 nan 0.000 0.221 164 P C 0.477 177.785 177.300 0.014 0.000 1.145 164 P CA 1.405 64.505 63.100 -0.001 0.000 0.795 164 P CB 0.047 31.742 31.700 -0.008 0.000 0.775 165 N N -0.892 117.814 118.700 0.011 0.000 2.422 165 N HA 0.006 4.743 4.740 -0.005 0.000 0.181 165 N C 0.622 176.147 175.510 0.024 0.000 1.080 165 N CA 0.687 53.747 53.050 0.016 0.000 0.893 165 N CB 0.015 38.507 38.487 0.008 0.000 0.973 165 N HN 0.203 nan 8.380 nan 0.000 0.456 166 K N 0.319 120.733 120.400 0.024 0.000 2.185 166 K HA 0.361 4.677 4.320 -0.005 0.000 0.240 166 K C 0.009 176.643 176.600 0.056 0.000 0.983 166 K CA -0.738 55.568 56.287 0.032 0.000 0.873 166 K CB 1.553 34.062 32.500 0.014 0.000 1.118 166 K HN -0.072 nan 8.250 nan 0.000 0.441 167 L N 1.336 122.604 121.223 0.075 0.000 2.380 167 L HA 0.203 4.539 4.340 -0.005 0.000 0.273 167 L C -0.223 176.711 176.870 0.106 0.000 1.138 167 L CA -0.634 54.283 54.840 0.129 0.000 0.832 167 L CB 0.749 42.916 42.059 0.179 0.000 1.124 167 L HN 0.104 nan 8.230 nan 0.000 0.454 168 V N 2.046 122.043 119.914 0.138 0.000 2.407 168 V HA 0.491 4.608 4.120 -0.005 0.000 0.291 168 V C 0.080 176.279 176.094 0.175 0.000 1.018 168 V CA -0.475 61.899 62.300 0.123 0.000 0.842 168 V CB 1.797 33.736 31.823 0.192 0.000 0.996 168 V HN 0.896 nan 8.190 nan 0.000 0.426 169 T N 2.152 116.794 114.554 0.146 0.000 2.900 169 T HA 0.883 5.229 4.350 -0.005 0.000 0.295 169 T C -0.663 174.138 174.700 0.167 0.000 1.044 169 T CA -0.675 61.568 62.100 0.239 0.000 0.995 169 T CB 1.930 71.028 68.868 0.384 0.000 1.072 169 T HN 0.909 nan 8.240 nan 0.000 0.473 170 V N 0.151 120.153 119.914 0.146 0.000 3.102 170 V HA 0.740 4.857 4.120 -0.005 0.000 0.312 170 V C -1.409 174.776 176.094 0.152 0.000 1.135 170 V CA -1.371 60.952 62.300 0.038 0.000 1.022 170 V CB 1.654 33.558 31.823 0.135 0.000 1.056 170 V HN 0.937 nan 8.190 nan 0.000 0.436 171 Y N 1.600 121.845 120.300 -0.093 0.000 2.308 171 Y HA 0.631 5.178 4.550 -0.005 0.000 0.329 171 Y C 0.251 176.205 175.900 0.090 0.000 1.111 171 Y CA -1.434 56.742 58.100 0.126 0.000 1.179 171 Y CB 1.697 40.250 38.460 0.155 0.000 1.201 171 Y HN 0.549 nan 8.280 nan 0.000 0.483 172 V N 8.738 128.640 119.914 -0.020 0.000 2.223 172 V HA 0.124 4.241 4.120 -0.005 0.000 0.249 172 V C -0.856 175.098 176.094 -0.233 0.000 1.233 172 V CA -0.052 62.173 62.300 -0.126 0.000 1.131 172 V CB -1.826 29.842 31.823 -0.259 0.000 1.298 172 V HN 0.669 nan 8.190 nan 0.000 0.498 173 Y N 2.417 122.495 120.300 -0.371 0.000 2.662 173 Y HA 0.441 4.988 4.550 -0.005 0.000 0.334 173 Y C 0.688 176.484 175.900 -0.173 0.000 1.185 173 Y CA 0.086 57.946 58.100 -0.399 0.000 1.074 173 Y CB 1.660 39.564 38.460 -0.927 0.000 1.330 173 Y HN 0.598 nan 8.280 nan 0.000 0.458 174 S N 2.431 117.731 115.700 -0.666 0.000 4.041 174 S HA -0.413 4.054 4.470 -0.005 0.000 0.549 174 S C 0.794 175.320 174.600 -0.122 0.000 1.977 174 S CA 1.788 59.786 58.200 -0.337 0.000 4.160 174 S CB -0.866 62.244 63.200 -0.151 0.000 0.741 174 S HN 0.898 nan 8.310 nan 0.000 0.622 175 R N 2.481 122.982 120.500 0.001 0.000 2.319 175 R HA 0.228 4.565 4.340 -0.005 0.000 0.204 175 R C 1.711 178.088 176.300 0.128 0.000 0.954 175 R CA 0.911 57.040 56.100 0.048 0.000 1.066 175 R CB -0.336 29.994 30.300 0.050 0.000 0.991 175 R HN 0.847 nan 8.270 nan 0.000 0.486 176 T N -3.319 111.295 114.554 0.101 0.000 3.129 176 T HA 0.032 4.379 4.350 -0.005 0.000 0.267 176 T C 1.541 176.153 174.700 -0.147 0.000 1.018 176 T CA 0.105 62.259 62.100 0.090 0.000 0.903 176 T CB 0.445 69.451 68.868 0.229 0.000 1.067 176 T HN 0.091 nan 8.240 nan 0.000 0.549 177 S N 1.428 117.045 115.700 -0.138 0.000 2.481 177 S HA 0.145 4.611 4.470 -0.005 0.000 0.231 177 S C 0.842 175.168 174.600 -0.456 0.000 0.996 177 S CA 0.190 58.276 58.200 -0.190 0.000 0.942 177 S CB -0.497 62.607 63.200 -0.161 0.000 0.768 177 S HN 0.911 nan 8.310 nan 0.000 0.520 178 S N -0.362 115.004 115.700 -0.557 0.000 2.542 178 S HA 0.672 5.139 4.470 -0.005 0.000 0.276 178 S C -1.513 172.904 174.600 -0.306 0.000 1.148 178 S CA -0.932 56.840 58.200 -0.712 0.000 0.886 178 S CB 0.636 63.586 63.200 -0.417 0.000 1.109 178 S HN 0.080 nan 8.310 nan 0.000 0.458 179 F N 2.543 122.424 119.950 -0.116 0.000 2.660 179 F HA 0.467 4.991 4.527 -0.005 0.000 0.352 179 F C -1.982 173.835 175.800 0.027 0.000 1.257 179 F CA -2.263 55.779 58.000 0.071 0.000 1.200 179 F CB 1.546 40.704 39.000 0.264 0.000 1.473 179 F HN 0.417 nan 8.300 nan 0.000 0.561 180 P HA 0.020 nan 4.420 nan 0.000 0.231 180 P C 0.257 177.601 177.300 0.073 0.000 1.168 180 P CA 0.673 63.812 63.100 0.066 0.000 0.779 180 P CB 0.418 32.122 31.700 0.007 0.000 0.844 181 T N 1.178 115.786 114.554 0.089 0.000 2.767 181 T HA 0.551 4.897 4.350 -0.005 0.000 0.284 181 T C 0.250 174.987 174.700 0.061 0.000 0.973 181 T CA -0.381 61.750 62.100 0.052 0.000 0.996 181 T CB 1.373 70.255 68.868 0.023 0.000 0.927 181 T HN 0.066 nan 8.240 nan 0.000 0.456 182 A N 3.204 126.049 122.820 0.042 0.000 2.507 182 A HA 0.419 4.736 4.320 -0.005 0.000 0.235 182 A C 0.146 177.699 177.584 -0.051 0.000 1.070 182 A CA -0.257 51.800 52.037 0.035 0.000 0.768 182 A CB 0.125 19.136 19.000 0.018 0.000 1.011 182 A HN 0.678 nan 8.150 nan 0.000 0.502 183 V N 2.753 122.586 119.914 -0.135 0.000 2.357 183 V HA 0.319 4.436 4.120 -0.005 0.000 0.284 183 V C -0.291 175.495 176.094 -0.514 0.000 1.018 183 V CA -0.069 61.998 62.300 -0.389 0.000 0.841 183 V CB 0.871 32.296 31.823 -0.664 0.000 0.991 183 V HN 1.028 nan 8.190 nan 0.000 0.437 184 D N 4.260 124.444 120.400 -0.360 0.000 2.751 184 D HA -0.192 4.445 4.640 -0.005 0.000 0.233 184 D C 1.343 177.548 176.300 -0.159 0.000 1.149 184 D CA 1.812 55.654 54.000 -0.263 0.000 0.682 184 D CB -1.137 39.451 40.800 -0.353 0.000 1.068 184 D HN 1.400 nan 8.370 nan 0.000 0.429 185 G N -2.153 106.580 108.800 -0.111 0.000 2.153 185 G HA2 -0.260 3.696 3.960 -0.005 0.000 0.252 185 G HA3 -0.260 3.696 3.960 -0.005 0.000 0.252 185 G C 0.307 175.207 174.900 0.000 0.000 0.994 185 G CA 0.355 45.431 45.100 -0.040 0.000 0.698 185 G HN 0.637 nan 8.290 nan 0.000 0.521 186 V N 0.684 120.597 119.914 -0.001 0.000 2.581 186 V HA 0.531 4.648 4.120 -0.005 0.000 0.303 186 V C 0.162 176.364 176.094 0.180 0.000 1.041 186 V CA -1.300 61.072 62.300 0.121 0.000 0.907 186 V CB 1.826 33.786 31.823 0.229 0.000 0.994 186 V HN 0.301 nan 8.190 nan 0.000 0.442 187 N N 2.028 120.828 118.700 0.166 0.000 2.493 187 N HA 0.418 5.155 4.740 -0.005 0.000 0.275 187 N C 1.152 176.695 175.510 0.056 0.000 1.186 187 N CA 0.191 53.322 53.050 0.133 0.000 0.978 187 N CB 1.673 40.206 38.487 0.077 0.000 1.184 187 N HN 0.743 nan 8.380 nan 0.000 0.487 188 A N 1.293 124.089 122.820 -0.040 0.000 1.927 188 A HA -0.166 4.151 4.320 -0.005 0.000 0.220 188 A C 1.977 179.305 177.584 -0.426 0.000 1.185 188 A CA 2.333 54.130 52.037 -0.400 0.000 0.639 188 A CB -1.321 17.756 19.000 0.127 0.000 0.820 188 A HN 0.749 nan 8.150 nan 0.000 0.451 189 G N -1.259 107.461 108.800 -0.133 0.000 2.479 189 G HA2 -0.086 3.870 3.960 -0.005 0.000 0.220 189 G HA3 -0.086 3.870 3.960 -0.005 0.000 0.220 189 G C 1.567 176.421 174.900 -0.077 0.000 1.115 189 G CA 1.256 46.304 45.100 -0.088 0.000 0.757 189 G HN 0.528 nan 8.290 nan 0.000 0.560 190 S N -0.713 114.960 115.700 -0.045 0.000 2.528 190 S HA 0.090 4.557 4.470 -0.005 0.000 0.219 190 S C 1.441 176.133 174.600 0.155 0.000 0.985 190 S CA 0.836 59.083 58.200 0.078 0.000 0.914 190 S CB -0.135 63.174 63.200 0.181 0.000 0.776 190 S HN 0.828 nan 8.310 nan 0.000 0.526 191 Y N -1.684 118.694 120.300 0.131 0.000 2.448 191 Y HA 0.596 5.143 4.550 -0.005 0.000 0.257 191 Y C 0.032 176.005 175.900 0.121 0.000 1.089 191 Y CA -0.615 57.556 58.100 0.118 0.000 1.245 191 Y CB 0.023 38.576 38.460 0.155 0.000 1.282 191 Y HN -0.116 nan 8.280 nan 0.000 0.529 192 V N 3.289 123.113 119.914 -0.150 0.000 2.370 192 V HA 0.158 4.275 4.120 -0.005 0.000 0.279 192 V C 0.049 176.091 176.094 -0.087 0.000 1.029 192 V CA -0.367 61.907 62.300 -0.043 0.000 0.870 192 V CB 1.486 33.210 31.823 -0.165 0.000 0.984 192 V HN 0.312 nan 8.190 nan 0.000 0.451 193 D N 2.873 123.257 120.400 -0.025 0.000 2.201 193 D HA 0.047 4.684 4.640 -0.005 0.000 0.209 193 D C -0.301 175.743 176.300 -0.427 0.000 0.961 193 D CA 1.604 55.509 54.000 -0.159 0.000 0.861 193 D CB 0.403 41.211 40.800 0.014 0.000 0.997 193 D HN 0.538 nan 8.370 nan 0.000 0.486 194 Y N -0.640 119.669 120.300 0.015 0.000 2.492 194 Y HA 0.533 5.080 4.550 -0.005 0.000 0.346 194 Y C -0.499 175.313 175.900 -0.147 0.000 0.997 194 Y CA -1.174 56.903 58.100 -0.039 0.000 1.025 194 Y CB 2.245 40.710 38.460 0.009 0.000 1.263 194 Y HN -0.208 nan 8.280 nan 0.000 0.454 195 A N 3.894 126.663 122.820 -0.086 0.000 2.318 195 A HA 0.820 5.137 4.320 -0.005 0.000 0.317 195 A C -1.161 176.350 177.584 -0.123 0.000 1.159 195 A CA -0.623 51.277 52.037 -0.227 0.000 0.799 195 A CB 0.442 19.105 19.000 -0.562 0.000 1.194 195 A HN 0.716 nan 8.150 nan 0.000 0.479 196 I N 3.652 124.207 120.570 -0.026 0.000 2.339 196 I HA 0.233 4.400 4.170 -0.005 0.000 0.290 196 I C -0.019 176.081 176.117 -0.028 0.000 0.994 196 I CA -0.645 60.628 61.300 -0.046 0.000 1.191 196 I CB 0.987 38.998 38.000 0.019 0.000 1.343 196 I HN 0.643 nan 8.210 nan 0.000 0.458 197 H N 3.904 122.895 119.070 -0.131 0.000 2.790 197 H HA 0.036 4.589 4.556 -0.005 0.000 0.358 197 H C -0.389 174.796 175.328 -0.238 0.000 1.103 197 H CA 0.357 56.279 56.048 -0.210 0.000 1.426 197 H CB 0.996 30.595 29.762 -0.272 0.000 1.424 197 H HN 0.540 nan 8.280 nan 0.000 0.599 198 D N 0.818 121.141 120.400 -0.130 0.000 2.360 198 D HA -0.028 4.609 4.640 -0.005 0.000 0.242 198 D C -0.405 175.667 176.300 -0.379 0.000 1.184 198 D CA -0.128 53.655 54.000 -0.361 0.000 0.930 198 D CB 0.341 40.987 40.800 -0.256 0.000 1.161 198 D HN 0.235 nan 8.370 nan 0.000 0.447 199 Y N 0.570 120.835 120.300 -0.059 0.000 2.881 199 Y HA 0.193 4.739 4.550 -0.005 0.000 0.335 199 Y C 1.994 177.858 175.900 -0.059 0.000 1.263 199 Y CA 0.845 58.896 58.100 -0.082 0.000 1.572 199 Y CB -0.307 38.085 38.460 -0.113 0.000 1.237 199 Y HN 0.602 nan 8.280 nan 0.000 0.568 200 G N 1.579 110.417 108.800 0.063 0.000 2.184 200 G HA2 -0.256 3.700 3.960 -0.005 0.000 0.264 200 G HA3 -0.256 3.700 3.960 -0.005 0.000 0.264 200 G C 0.656 175.485 174.900 -0.118 0.000 0.975 200 G CA -0.030 45.073 45.100 0.005 0.000 0.642 200 G HN 1.215 nan 8.290 nan 0.000 0.536 201 G N -0.042 108.617 108.800 -0.236 0.000 2.398 201 G HA2 0.549 4.506 3.960 -0.005 0.000 0.246 201 G HA3 0.549 4.506 3.960 -0.005 0.000 0.246 201 G C 0.853 175.185 174.900 -0.947 0.000 1.289 201 G CA 1.029 45.771 45.100 -0.598 0.000 0.869 201 G HN 1.557 nan 8.290 nan 0.000 0.543 202 S N 0.466 115.697 115.700 -0.782 0.000 2.911 202 S HA 0.175 4.642 4.470 -0.005 0.000 0.261 202 S C 0.103 174.512 174.600 -0.318 0.000 1.021 202 S CA -0.634 57.255 58.200 -0.518 0.000 1.222 202 S CB -0.481 62.601 63.200 -0.198 0.000 1.171 202 S HN 0.759 nan 8.310 nan 0.000 0.669 203 Y N 1.155 121.323 120.300 -0.221 0.000 2.301 203 Y HA 0.692 5.239 4.550 -0.005 0.000 0.328 203 Y C 0.241 176.165 175.900 0.040 0.000 1.242 203 Y CA -1.453 56.629 58.100 -0.030 0.000 1.323 203 Y CB -0.175 38.293 38.460 0.012 0.000 1.266 203 Y HN 0.083 nan 8.280 nan 0.000 0.527 204 D N 1.601 122.136 120.400 0.224 0.000 2.455 204 D HA 0.068 4.705 4.640 -0.005 0.000 0.241 204 D C 0.102 176.535 176.300 0.223 0.000 1.138 204 D CA 0.126 54.236 54.000 0.184 0.000 0.877 204 D CB 0.606 41.561 40.800 0.258 0.000 1.187 204 D HN 0.729 nan 8.370 nan 0.000 0.451 205 L N 3.483 124.792 121.223 0.144 0.000 2.667 205 L HA 0.245 4.582 4.340 -0.005 0.000 0.232 205 L C 2.088 179.044 176.870 0.144 0.000 1.138 205 L CA -0.088 54.837 54.840 0.141 0.000 0.921 205 L CB -0.054 42.063 42.059 0.097 0.000 1.180 205 L HN 0.555 nan 8.230 nan 0.000 0.487 206 A N 0.704 123.606 122.820 0.137 0.000 1.986 206 A HA -0.243 4.074 4.320 -0.005 0.000 0.220 206 A C 2.394 180.018 177.584 0.067 0.000 1.171 206 A CA 2.538 54.640 52.037 0.109 0.000 0.640 206 A CB -0.659 18.404 19.000 0.105 0.000 0.811 206 A HN 0.490 nan 8.150 nan 0.000 0.451 207 T N -3.788 110.788 114.554 0.036 0.000 3.057 207 T HA 0.040 4.387 4.350 -0.005 0.000 0.254 207 T C 1.406 176.058 174.700 -0.079 0.000 1.094 207 T CA 0.998 63.093 62.100 -0.009 0.000 1.088 207 T CB -0.342 68.522 68.868 -0.007 0.000 0.934 207 T HN 0.358 nan 8.240 nan 0.000 0.497 208 N N 0.755 119.363 118.700 -0.154 0.000 2.216 208 N HA 0.077 4.814 4.740 -0.005 0.000 0.183 208 N C -0.690 174.420 175.510 -0.667 0.000 1.017 208 N CA 0.858 53.638 53.050 -0.451 0.000 0.861 208 N CB -0.074 38.052 38.487 -0.602 0.000 0.986 208 N HN 0.555 nan 8.380 nan 0.000 0.428 209 Y N -0.883 119.396 120.300 -0.034 0.000 2.628 209 Y HA 0.403 4.950 4.550 -0.005 0.000 0.354 209 Y C -2.523 173.370 175.900 -0.011 0.000 1.061 209 Y CA -2.808 55.274 58.100 -0.029 0.000 1.251 209 Y CB 1.054 39.467 38.460 -0.077 0.000 1.098 209 Y HN -0.144 nan 8.280 nan 0.000 0.626 210 P HA 0.055 nan 4.420 nan 0.000 0.260 210 P C 1.057 178.397 177.300 0.066 0.000 1.172 210 P CA 1.935 65.079 63.100 0.073 0.000 0.760 210 P CB 0.632 32.368 31.700 0.060 0.000 0.773 211 G N 2.086 110.918 108.800 0.054 0.000 2.217 211 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.246 211 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.246 211 G C -0.122 174.794 174.900 0.026 0.000 0.990 211 G CA -0.259 44.864 45.100 0.037 0.000 0.627 211 G HN 0.591 nan 8.290 nan 0.000 0.522 212 L N 2.194 123.443 121.223 0.042 0.000 2.418 212 L HA 0.732 5.069 4.340 -0.005 0.000 0.274 212 L C 0.912 177.805 176.870 0.038 0.000 1.135 212 L CA 0.378 55.229 54.840 0.019 0.000 0.870 212 L CB 0.514 42.594 42.059 0.035 0.000 1.154 212 L HN 0.789 nan 8.230 nan 0.000 0.462 213 A N 5.033 127.861 122.820 0.014 0.000 2.332 213 A HA 0.276 4.593 4.320 -0.005 0.000 0.258 213 A C 1.157 178.786 177.584 0.074 0.000 1.087 213 A CA -0.279 51.779 52.037 0.036 0.000 0.802 213 A CB 0.284 19.292 19.000 0.014 0.000 1.042 213 A HN 0.903 nan 8.150 nan 0.000 0.489 214 K N 0.542 121.005 120.400 0.105 0.000 2.160 214 K HA -0.160 4.157 4.320 -0.005 0.000 0.206 214 K C 2.122 178.840 176.600 0.197 0.000 1.047 214 K CA 1.817 58.221 56.287 0.196 0.000 0.930 214 K CB -0.185 32.362 32.500 0.080 0.000 0.720 214 K HN 0.872 nan 8.250 nan 0.000 0.450 215 S N -0.281 115.486 115.700 0.112 0.000 2.500 215 S HA -0.074 4.393 4.470 -0.005 0.000 0.239 215 S C 1.764 176.431 174.600 0.111 0.000 0.989 215 S CA 0.978 59.253 58.200 0.126 0.000 0.951 215 S CB -0.066 63.185 63.200 0.085 0.000 0.759 215 S HN 0.355 nan 8.310 nan 0.000 0.523 216 G N 0.408 109.210 108.800 0.003 0.000 3.189 216 G HA2 0.412 4.369 3.960 -0.005 0.000 0.225 216 G HA3 0.412 4.369 3.960 -0.005 0.000 0.225 216 G C 0.188 175.117 174.900 0.049 0.000 1.159 216 G CA -0.556 44.442 45.100 -0.170 0.000 0.763 216 G HN 0.472 nan 8.290 nan 0.000 0.549 217 M N 1.696 121.383 119.600 0.145 0.000 2.088 217 M HA 0.330 4.807 4.480 -0.005 0.000 0.346 217 M C -0.967 175.411 176.300 0.130 0.000 1.111 217 M CA -0.382 54.975 55.300 0.095 0.000 1.017 217 M CB 2.446 35.099 32.600 0.089 0.000 1.568 217 M HN -0.269 nan 8.290 nan 0.000 0.445 218 V N 5.529 125.473 119.914 0.051 0.000 2.333 218 V HA 0.410 4.527 4.120 -0.005 0.000 0.274 218 V C 0.183 176.302 176.094 0.041 0.000 1.028 218 V CA -0.464 61.857 62.300 0.035 0.000 0.851 218 V CB 0.913 32.645 31.823 -0.152 0.000 1.000 218 V HN 0.806 nan 8.190 nan 0.000 0.456 219 M N 1.935 121.587 119.600 0.087 0.000 2.598 219 M HA 0.459 4.936 4.480 -0.005 0.000 0.317 219 M C 0.820 177.184 176.300 0.107 0.000 1.201 219 M CA -0.569 54.764 55.300 0.056 0.000 0.971 219 M CB 1.183 33.755 32.600 -0.047 0.000 1.657 219 M HN 0.621 nan 8.290 nan 0.000 0.470 220 S N 0.734 116.422 115.700 -0.020 0.000 3.477 220 S HA -0.108 4.359 4.470 -0.005 0.000 0.371 220 S C 0.033 174.709 174.600 0.127 0.000 0.965 220 S CA 0.359 58.584 58.200 0.041 0.000 1.239 220 S CB -1.604 61.666 63.200 0.117 0.000 0.918 220 S HN 0.743 nan 8.310 nan 0.000 0.498 221 S N 1.798 117.489 115.700 -0.015 0.000 2.563 221 S HA 0.175 4.642 4.470 -0.005 0.000 0.284 221 S C 0.572 175.275 174.600 0.173 0.000 1.331 221 S CA -0.251 57.898 58.200 -0.084 0.000 1.047 221 S CB 0.510 63.574 63.200 -0.227 0.000 0.859 221 S HN 0.578 nan 8.310 nan 0.000 0.514 222 Q N 1.006 120.884 119.800 0.131 0.000 2.306 222 Q HA 0.449 4.786 4.340 -0.005 0.000 0.265 222 Q C -0.741 175.296 176.000 0.061 0.000 1.022 222 Q CA -0.775 55.143 55.803 0.191 0.000 0.853 222 Q CB 1.522 30.497 28.738 0.395 0.000 1.327 222 Q HN 0.474 nan 8.270 nan 0.000 0.449 223 E N 1.888 121.992 120.200 -0.159 0.000 2.149 223 E HA 0.155 4.502 4.350 -0.005 0.000 0.255 223 E C -0.496 176.059 176.600 -0.076 0.000 0.888 223 E CA -0.325 55.865 56.400 -0.351 0.000 0.742 223 E CB 0.518 29.627 29.700 -0.986 0.000 1.164 223 E HN 0.544 nan 8.360 nan 0.000 0.422 224 F N 2.093 121.945 119.950 -0.163 0.000 2.558 224 F HA -0.042 4.482 4.527 -0.006 0.000 0.298 224 F C 1.980 177.746 175.800 -0.057 0.000 1.119 224 F CA 0.460 58.414 58.000 -0.076 0.000 1.451 224 F CB -0.348 38.685 39.000 0.055 0.000 1.091 224 F HN 0.398 nan 8.300 nan 0.000 0.563 225 N N 0.360 119.129 118.700 0.115 0.000 2.197 225 N HA -0.115 4.622 4.740 -0.005 0.000 0.184 225 N C 1.602 177.098 175.510 -0.025 0.000 1.030 225 N CA 1.226 54.314 53.050 0.064 0.000 0.851 225 N CB -0.190 38.352 38.487 0.092 0.000 1.003 225 N HN 0.262 nan 8.380 nan 0.000 0.430 226 Q N -0.644 119.094 119.800 -0.103 0.000 2.369 226 Q HA 0.142 4.479 4.340 -0.005 0.000 0.206 226 Q C 0.226 176.100 176.000 -0.210 0.000 0.963 226 Q CA 0.666 56.378 55.803 -0.150 0.000 0.894 226 Q CB 0.069 28.683 28.738 -0.206 0.000 0.965 226 Q HN 0.529 nan 8.270 nan 0.000 0.475 227 G N 2.025 110.616 108.800 -0.348 0.000 2.289 227 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.280 227 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.280 227 G C -0.539 173.907 174.900 -0.757 0.000 1.089 227 G CA -0.143 44.568 45.100 -0.649 0.000 0.939 227 G HN 0.219 nan 8.290 nan 0.000 0.499 228 R N 0.111 120.185 120.500 -0.711 0.000 2.278 228 R HA 0.500 4.837 4.340 -0.005 0.000 0.322 228 R C -0.622 175.463 176.300 -0.358 0.000 1.058 228 R CA -0.472 55.393 56.100 -0.391 0.000 0.991 228 R CB 0.628 30.764 30.300 -0.273 0.000 1.140 228 R HN 0.352 nan 8.270 nan 0.000 0.518 229 Y N 0.517 120.838 120.300 0.034 0.000 2.457 229 Y HA 0.524 5.071 4.550 -0.006 0.000 0.333 229 Y C 0.682 176.627 175.900 0.075 0.000 1.119 229 Y CA -1.094 57.048 58.100 0.070 0.000 1.143 229 Y CB 1.316 39.773 38.460 -0.004 0.000 1.230 229 Y HN 0.508 nan 8.280 nan 0.000 0.469 230 A N 0.938 123.937 122.820 0.298 0.000 2.322 230 A HA 0.568 4.885 4.320 -0.005 0.000 0.269 230 A C 0.257 177.910 177.584 0.115 0.000 1.094 230 A CA -0.320 51.827 52.037 0.183 0.000 0.807 230 A CB -0.096 19.024 19.000 0.201 0.000 1.047 230 A HN 0.777 nan 8.150 nan 0.000 0.487 231 T N -1.380 113.213 114.554 0.064 0.000 2.847 231 T HA 0.527 4.874 4.350 -0.005 0.000 0.279 231 T C 1.268 175.971 174.700 0.004 0.000 0.984 231 T CA -0.038 62.079 62.100 0.029 0.000 0.988 231 T CB 1.238 70.118 68.868 0.021 0.000 1.040 231 T HN 1.179 nan 8.240 nan 0.000 0.528 232 A N 0.387 123.201 122.820 -0.010 0.000 1.933 232 A HA -0.079 4.238 4.320 -0.005 0.000 0.218 232 A C 2.370 179.941 177.584 -0.021 0.000 1.175 232 A CA 1.420 53.443 52.037 -0.023 0.000 0.628 232 A CB -1.070 17.916 19.000 -0.023 0.000 0.814 232 A HN 0.779 nan 8.150 nan 0.000 0.444 233 Q N -0.285 119.509 119.800 -0.009 0.000 2.084 233 Q HA -0.013 4.323 4.340 -0.005 0.000 0.202 233 Q C 2.315 178.314 176.000 -0.002 0.000 0.978 233 Q CA 1.849 57.650 55.803 -0.004 0.000 0.844 233 Q CB -0.704 28.036 28.738 0.003 0.000 0.898 233 Q HN 0.650 nan 8.270 nan 0.000 0.426 234 A N -0.015 122.805 122.820 -0.001 0.000 1.902 234 A HA -0.138 4.179 4.320 -0.005 0.000 0.217 234 A C 2.021 179.592 177.584 -0.021 0.000 1.181 234 A CA 1.190 53.228 52.037 0.002 0.000 0.623 234 A CB -0.652 18.357 19.000 0.014 0.000 0.818 234 A HN 0.359 nan 8.150 nan 0.000 0.443 235 L N -1.244 119.943 121.223 -0.060 0.000 2.056 235 L HA -0.121 4.216 4.340 -0.005 0.000 0.207 235 L C 2.776 179.602 176.870 -0.074 0.000 1.078 235 L CA 1.563 56.329 54.840 -0.123 0.000 0.749 235 L CB -0.525 41.433 42.059 -0.168 0.000 0.901 235 L HN 0.446 nan 8.230 nan 0.000 0.433 236 R N 0.622 121.094 120.500 -0.045 0.000 2.120 236 R HA -0.154 4.183 4.340 -0.005 0.000 0.234 236 R C 1.963 178.261 176.300 -0.004 0.000 1.123 236 R CA 1.345 57.428 56.100 -0.029 0.000 0.975 236 R CB -0.188 30.100 30.300 -0.020 0.000 0.866 236 R HN 0.478 nan 8.270 nan 0.000 0.446 237 N N 0.627 119.338 118.700 0.018 0.000 2.205 237 N HA -0.169 4.567 4.740 -0.005 0.000 0.186 237 N C 1.880 177.459 175.510 0.115 0.000 1.015 237 N CA 1.481 54.568 53.050 0.062 0.000 0.862 237 N CB -0.100 38.432 38.487 0.075 0.000 0.986 237 N HN 0.328 nan 8.380 nan 0.000 0.429 238 I N 0.670 121.305 120.570 0.108 0.000 2.252 238 I HA -0.208 3.958 4.170 -0.005 0.000 0.245 238 I C 2.208 178.369 176.117 0.074 0.000 1.102 238 I CA 0.822 62.228 61.300 0.177 0.000 1.385 238 I CB -0.222 37.841 38.000 0.104 0.000 1.064 238 I HN -0.098 nan 8.210 nan 0.000 0.414 239 V N 0.776 120.693 119.914 0.005 0.000 2.307 239 V HA -0.256 3.861 4.120 -0.005 0.000 0.245 239 V C 2.719 178.793 176.094 -0.034 0.000 1.045 239 V CA 2.489 64.774 62.300 -0.025 0.000 1.024 239 V CB -1.121 30.675 31.823 -0.044 0.000 0.651 239 V HN 0.631 nan 8.190 nan 0.000 0.449 240 T N -1.883 112.656 114.554 -0.026 0.000 2.951 240 T HA -0.143 4.204 4.350 -0.005 0.000 0.268 240 T C 1.654 176.309 174.700 -0.075 0.000 1.073 240 T CA 1.199 63.277 62.100 -0.037 0.000 1.134 240 T CB -0.241 68.617 68.868 -0.018 0.000 0.884 240 T HN 0.435 nan 8.240 nan 0.000 0.479 241 K N 0.518 120.845 120.400 -0.121 0.000 2.393 241 K HA 0.383 4.700 4.320 -0.005 0.000 0.193 241 K C 1.299 177.625 176.600 -0.456 0.000 1.026 241 K CA 0.348 56.466 56.287 -0.281 0.000 1.064 241 K CB 0.188 32.506 32.500 -0.302 0.000 0.833 241 K HN 0.481 nan 8.250 nan 0.000 0.521 242 G N 1.165 109.778 108.800 -0.311 0.000 2.182 242 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.248 242 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.248 242 G C -0.441 174.321 174.900 -0.229 0.000 1.042 242 G CA -0.305 44.660 45.100 -0.226 0.000 0.775 242 G HN 0.132 nan 8.290 nan 0.000 0.501 243 Y N -0.442 119.891 120.300 0.055 0.000 2.357 243 Y HA 0.430 4.976 4.550 -0.005 0.000 0.340 243 Y C 1.874 177.836 175.900 0.104 0.000 1.260 243 Y CA 0.666 58.813 58.100 0.079 0.000 1.425 243 Y CB 0.842 39.352 38.460 0.083 0.000 1.326 243 Y HN 0.067 nan 8.280 nan 0.000 0.580 244 G N -0.139 108.861 108.800 0.334 0.000 2.683 244 G HA2 0.395 4.352 3.960 -0.005 0.000 0.213 244 G HA3 0.395 4.352 3.960 -0.005 0.000 0.213 244 G C 0.412 175.513 174.900 0.335 0.000 1.142 244 G CA 0.644 45.926 45.100 0.304 0.000 0.793 244 G HN 0.966 nan 8.290 nan 0.000 0.534 245 G N -1.760 107.234 108.800 0.324 0.000 2.606 245 G HA2 0.532 4.489 3.960 -0.005 0.000 0.300 245 G HA3 0.532 4.489 3.960 -0.005 0.000 0.300 245 G C -2.079 173.004 174.900 0.306 0.000 1.360 245 G CA -0.639 44.659 45.100 0.330 0.000 0.783 245 G HN 0.230 nan 8.290 nan 0.000 0.484 246 H N -0.334 118.849 119.070 0.188 0.000 3.012 246 H HA 0.653 5.206 4.556 -0.005 0.000 0.367 246 H C -1.515 173.902 175.328 0.149 0.000 1.211 246 H CA -0.740 55.380 56.048 0.121 0.000 1.139 246 H CB 2.338 32.155 29.762 0.092 0.000 1.838 246 H HN 0.569 nan 8.280 nan 0.000 0.550 247 M N 5.115 124.348 119.600 -0.612 0.000 2.518 247 M HA 0.409 4.886 4.480 -0.005 0.000 0.300 247 M C -1.517 174.485 176.300 -0.496 0.000 1.175 247 M CA -0.929 54.155 55.300 -0.359 0.000 0.890 247 M CB 1.990 34.421 32.600 -0.282 0.000 1.710 247 M HN 0.673 nan 8.290 nan 0.000 0.453 248 I N 0.657 121.047 120.570 -0.300 0.000 2.533 248 I HA 0.601 4.768 4.170 -0.005 0.000 0.290 248 I C -2.124 173.829 176.117 -0.272 0.000 1.056 248 I CA -0.757 60.289 61.300 -0.424 0.000 1.057 248 I CB 2.275 39.809 38.000 -0.776 0.000 1.240 248 I HN 0.689 nan 8.210 nan 0.000 0.423 249 F N 6.466 126.181 119.950 -0.392 0.000 2.482 249 F HA 0.715 5.239 4.527 -0.004 0.000 0.331 249 F C 0.801 176.473 175.800 -0.214 0.000 1.115 249 F CA 0.234 58.069 58.000 -0.276 0.000 0.955 249 F CB 1.831 40.673 39.000 -0.263 0.000 1.136 249 F HN 0.961 nan 8.300 nan 0.000 0.452 250 A N 6.147 128.559 122.820 -0.681 0.000 2.846 250 A HA -0.231 4.086 4.320 -0.005 0.000 0.287 250 A C 0.403 177.952 177.584 -0.059 0.000 1.469 250 A CA 0.679 52.483 52.037 -0.390 0.000 0.757 250 A CB -2.234 16.633 19.000 -0.223 0.000 1.033 250 A HN 0.851 nan 8.150 nan 0.000 0.516 251 M N 0.559 120.119 119.600 -0.067 0.000 2.249 251 M HA 0.419 4.896 4.480 -0.005 0.000 0.340 251 M C -0.309 176.092 176.300 0.168 0.000 1.166 251 M CA 1.093 56.494 55.300 0.169 0.000 1.115 251 M CB 0.382 33.014 32.600 0.053 0.000 1.606 251 M HN 0.600 nan 8.290 nan 0.000 0.448 252 D N 6.564 127.113 120.400 0.247 0.000 2.419 252 D HA 0.359 4.995 4.640 -0.005 0.000 0.219 252 D C -2.462 173.892 176.300 0.090 0.000 1.349 252 D CA -1.096 52.989 54.000 0.142 0.000 0.964 252 D CB 1.507 42.361 40.800 0.089 0.000 1.463 252 D HN 0.242 nan 8.370 nan 0.000 0.573 253 P HA 0.018 nan 4.420 nan 0.000 0.228 253 P C 0.399 177.485 177.300 -0.356 0.000 1.151 253 P CA 0.824 63.441 63.100 -0.806 0.000 0.770 253 P CB 0.222 31.417 31.700 -0.841 0.000 0.786 254 N N -1.310 117.327 118.700 -0.105 0.000 2.422 254 N HA -0.008 4.729 4.740 -0.005 0.000 0.181 254 N C 0.909 176.431 175.510 0.021 0.000 1.080 254 N CA -0.124 52.905 53.050 -0.035 0.000 0.893 254 N CB -0.040 38.435 38.487 -0.020 0.000 0.973 254 N HN 0.042 nan 8.380 nan 0.000 0.456 255 R N 0.945 121.483 120.500 0.064 0.000 2.490 255 R HA 0.076 4.413 4.340 -0.005 0.000 0.278 255 R C 1.249 177.620 176.300 0.118 0.000 1.069 255 R CA 0.043 56.196 56.100 0.089 0.000 1.080 255 R CB 0.645 31.009 30.300 0.107 0.000 1.030 255 R HN 0.161 nan 8.270 nan 0.000 0.491 256 S N 2.329 118.079 115.700 0.083 0.000 2.420 256 S HA -0.246 4.221 4.470 -0.005 0.000 0.237 256 S C 1.188 175.841 174.600 0.088 0.000 1.023 256 S CA 1.712 59.958 58.200 0.077 0.000 0.991 256 S CB -0.602 62.627 63.200 0.048 0.000 0.792 256 S HN 0.895 nan 8.310 nan 0.000 0.488 257 N N -0.454 118.302 118.700 0.092 0.000 2.383 257 N HA 0.072 4.808 4.740 -0.005 0.000 0.192 257 N C 1.278 176.820 175.510 0.054 0.000 1.141 257 N CA -0.102 52.986 53.050 0.062 0.000 0.851 257 N CB -0.343 38.178 38.487 0.057 0.000 0.976 257 N HN 0.374 nan 8.380 nan 0.000 0.465 258 F N 2.116 122.057 119.950 -0.015 0.000 2.051 258 F HA -0.155 4.370 4.527 -0.003 0.000 0.296 258 F C 2.137 177.892 175.800 -0.075 0.000 1.122 258 F CA 1.674 59.651 58.000 -0.038 0.000 1.201 258 F CB -0.602 38.399 39.000 0.001 0.000 0.978 258 F HN 0.001 nan 8.300 nan 0.000 0.472 259 T N -0.338 114.165 114.554 -0.086 0.000 2.708 259 T HA -0.189 4.158 4.350 -0.005 0.000 0.266 259 T C 2.203 176.775 174.700 -0.214 0.000 1.037 259 T CA 1.848 63.846 62.100 -0.171 0.000 1.146 259 T CB -0.753 68.124 68.868 0.014 0.000 0.865 259 T HN 0.468 nan 8.240 nan 0.000 0.435 260 S N 0.640 116.252 115.700 -0.145 0.000 2.414 260 S HA 0.169 4.636 4.470 -0.005 0.000 0.227 260 S C 2.117 176.578 174.600 -0.233 0.000 1.022 260 S CA 0.867 58.977 58.200 -0.150 0.000 0.958 260 S CB -0.353 62.799 63.200 -0.079 0.000 0.797 260 S HN 0.535 nan 8.310 nan 0.000 0.493 261 G N 0.455 109.093 108.800 -0.271 0.000 2.907 261 G HA2 0.181 4.138 3.960 -0.005 0.000 0.200 261 G HA3 0.181 4.138 3.960 -0.005 0.000 0.200 261 G C 1.397 175.899 174.900 -0.664 0.000 1.101 261 G CA 0.147 44.999 45.100 -0.414 0.000 0.806 261 G HN 0.449 nan 8.290 nan 0.000 0.640 262 Q N -0.125 119.341 119.800 -0.557 0.000 1.993 262 Q HA -0.045 4.292 4.340 -0.005 0.000 0.202 262 Q C 2.460 178.025 176.000 -0.724 0.000 0.984 262 Q CA 1.406 56.756 55.803 -0.755 0.000 0.837 262 Q CB -0.349 28.177 28.738 -0.353 0.000 0.902 262 Q HN 0.324 nan 8.270 nan 0.000 0.423 263 L N 1.351 122.040 121.223 -0.890 0.000 1.990 263 L HA -0.158 4.179 4.340 -0.005 0.000 0.213 263 L C -0.932 175.699 176.870 -0.398 0.000 1.072 263 L CA 2.138 56.565 54.840 -0.688 0.000 0.755 263 L CB -1.203 40.344 42.059 -0.853 0.000 0.889 263 L HN 0.091 nan 8.230 nan 0.000 0.432 264 P HA -0.154 nan 4.420 nan 0.000 0.218 264 P C 1.433 178.566 177.300 -0.279 0.000 1.148 264 P CA 1.974 64.899 63.100 -0.292 0.000 0.822 264 P CB -0.225 31.284 31.700 -0.319 0.000 0.784 265 A N -0.783 121.800 122.820 -0.394 0.000 1.897 265 A HA -0.107 4.210 4.320 -0.005 0.000 0.215 265 A C 2.177 179.753 177.584 -0.013 0.000 1.181 265 A CA 1.184 53.079 52.037 -0.237 0.000 0.620 265 A CB -1.551 17.223 19.000 -0.376 0.000 0.821 265 A HN 0.113 nan 8.150 nan 0.000 0.443 266 L N -0.876 120.325 121.223 -0.037 0.000 2.093 266 L HA -0.162 4.174 4.340 -0.005 0.000 0.208 266 L C 2.499 179.388 176.870 0.033 0.000 1.085 266 L CA 1.506 56.363 54.840 0.028 0.000 0.755 266 L CB -0.326 41.671 42.059 -0.104 0.000 0.904 266 L HN 0.310 nan 8.230 nan 0.000 0.435 267 K N -0.308 120.082 120.400 -0.016 0.000 2.148 267 K HA -0.166 4.150 4.320 -0.005 0.000 0.204 267 K C 1.968 178.579 176.600 0.018 0.000 1.050 267 K CA 0.927 57.223 56.287 0.015 0.000 0.942 267 K CB -0.105 32.383 32.500 -0.019 0.000 0.724 267 K HN 0.064 nan 8.250 nan 0.000 0.446 268 L N 1.140 122.357 121.223 -0.010 0.000 2.093 268 L HA -0.076 4.261 4.340 -0.005 0.000 0.208 268 L C 1.753 178.626 176.870 0.005 0.000 1.085 268 L CA 1.429 56.262 54.840 -0.013 0.000 0.755 268 L CB -0.112 41.922 42.059 -0.042 0.000 0.904 268 L HN 0.129 nan 8.230 nan 0.000 0.435 269 I N -0.566 120.028 120.570 0.041 0.000 2.179 269 I HA -0.298 3.869 4.170 -0.005 0.000 0.242 269 I C 2.603 178.793 176.117 0.121 0.000 1.088 269 I CA 1.220 62.552 61.300 0.054 0.000 1.357 269 I CB -0.605 37.487 38.000 0.153 0.000 1.051 269 I HN 0.340 nan 8.210 nan 0.000 0.409 270 A N 0.534 123.467 122.820 0.188 0.000 1.892 270 A HA -0.303 4.014 4.320 -0.005 0.000 0.218 270 A C 2.341 180.033 177.584 0.180 0.000 1.188 270 A CA 2.193 54.385 52.037 0.259 0.000 0.631 270 A CB -0.587 18.523 19.000 0.182 0.000 0.822 270 A HN 0.333 nan 8.150 nan 0.000 0.447 271 K N -0.927 119.528 120.400 0.091 0.000 1.973 271 K HA -0.144 4.173 4.320 -0.005 0.000 0.210 271 K C 2.092 178.703 176.600 0.017 0.000 1.045 271 K CA 1.549 57.867 56.287 0.052 0.000 0.937 271 K CB -0.116 32.399 32.500 0.025 0.000 0.721 271 K HN 0.364 nan 8.250 nan 0.000 0.438 272 E N 0.371 120.559 120.200 -0.021 0.000 2.072 272 E HA -0.134 4.213 4.350 -0.005 0.000 0.190 272 E C 2.021 178.548 176.600 -0.121 0.000 0.982 272 E CA 0.813 57.177 56.400 -0.061 0.000 0.803 272 E CB -0.052 29.604 29.700 -0.074 0.000 0.755 272 E HN 0.178 nan 8.360 nan 0.000 0.453 273 L N -0.676 120.415 121.223 -0.221 0.000 2.127 273 L HA -0.068 4.268 4.340 -0.005 0.000 0.203 273 L C 1.616 178.174 176.870 -0.520 0.000 1.080 273 L CA 1.437 55.992 54.840 -0.476 0.000 0.768 273 L CB -0.468 41.097 42.059 -0.823 0.000 0.924 273 L HN 0.127 nan 8.230 nan 0.000 0.444 274 Y N -0.910 119.408 120.300 0.030 0.000 2.467 274 Y HA 0.458 5.005 4.550 -0.004 0.000 0.250 274 Y C 1.637 177.555 175.900 0.030 0.000 1.155 274 Y CA -0.230 57.891 58.100 0.036 0.000 1.249 274 Y CB -0.363 38.124 38.460 0.045 0.000 1.146 274 Y HN 0.142 nan 8.280 nan 0.000 0.524 275 G N 1.678 110.550 108.800 0.119 0.000 2.366 275 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.299 275 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.299 275 G C -0.315 174.643 174.900 0.098 0.000 1.020 275 G CA 0.994 46.144 45.100 0.082 0.000 1.026 275 G HN 0.380 nan 8.290 nan 0.000 0.512 276 D N -1.024 119.449 120.400 0.122 0.000 2.867 276 D HA 0.557 5.194 4.640 -0.005 0.000 0.308 276 D C -0.604 175.753 176.300 0.095 0.000 1.202 276 D CA -0.541 53.520 54.000 0.103 0.000 1.035 276 D CB 1.093 41.962 40.800 0.114 0.000 1.427 276 D HN 0.086 nan 8.370 nan 0.000 0.570 277 E N 0.503 120.754 120.200 0.085 0.000 2.266 277 E HA 0.359 4.706 4.350 -0.005 0.000 0.268 277 E C -0.752 175.909 176.600 0.101 0.000 0.879 277 E CA -0.925 55.526 56.400 0.084 0.000 0.762 277 E CB 2.429 32.168 29.700 0.065 0.000 1.199 277 E HN 0.307 nan 8.360 nan 0.000 0.422 278 L N 2.099 123.395 121.223 0.121 0.000 2.349 278 L HA 0.290 4.627 4.340 -0.005 0.000 0.275 278 L C -0.577 176.400 176.870 0.178 0.000 1.115 278 L CA -0.483 54.458 54.840 0.168 0.000 0.820 278 L CB 1.262 43.437 42.059 0.193 0.000 1.135 278 L HN 0.375 nan 8.230 nan 0.000 0.445 279 V N 5.993 126.028 119.914 0.201 0.000 2.443 279 V HA 0.418 4.535 4.120 -0.005 0.000 0.293 279 V C -1.616 174.621 176.094 0.238 0.000 1.021 279 V CA -0.561 61.844 62.300 0.174 0.000 0.848 279 V CB 1.256 33.134 31.823 0.092 0.000 0.998 279 V HN 0.734 nan 8.190 nan 0.000 0.424 280 Y N 5.526 125.880 120.300 0.091 0.000 2.353 280 Y HA 0.502 5.050 4.550 -0.004 0.000 0.340 280 Y C 1.334 177.188 175.900 -0.076 0.000 0.972 280 Y CA -0.046 58.050 58.100 -0.007 0.000 1.157 280 Y CB 2.107 40.679 38.460 0.188 0.000 1.157 280 Y HN 0.915 nan 8.280 nan 0.000 0.495 281 S N 3.375 118.733 115.700 -0.570 0.000 2.368 281 S HA -0.155 4.312 4.470 -0.005 0.000 0.224 281 S C 0.784 174.966 174.600 -0.697 0.000 1.029 281 S CA 1.236 59.133 58.200 -0.506 0.000 0.988 281 S CB -0.621 62.374 63.200 -0.342 0.000 0.838 281 S HN 0.957 nan 8.310 nan 0.000 0.462 282 N N 0.423 118.397 118.700 -1.210 0.000 2.858 282 N HA -0.120 4.617 4.740 -0.005 0.000 0.247 282 N C -1.404 173.845 175.510 -0.435 0.000 1.092 282 N CA 0.563 53.116 53.050 -0.829 0.000 0.675 282 N CB -1.432 36.743 38.487 -0.519 0.000 0.959 282 N HN 0.503 nan 8.380 nan 0.000 0.558 283 T N 1.863 116.165 114.554 -0.419 0.000 2.779 283 T HA 0.430 4.777 4.350 -0.005 0.000 0.280 283 T C -2.440 172.009 174.700 -0.418 0.000 0.987 283 T CA -0.887 60.972 62.100 -0.401 0.000 0.966 283 T CB 1.921 70.541 68.868 -0.414 0.000 0.933 283 T HN 0.086 nan 8.240 nan 0.000 0.442 284 P HA 0.366 nan 4.420 nan 0.000 0.287 284 P C -1.594 175.485 177.300 -0.368 0.000 1.281 284 P CA -0.557 62.382 63.100 -0.269 0.000 0.781 284 P CB 0.432 32.029 31.700 -0.171 0.000 0.903 285 Y N 0.725 121.030 120.300 0.008 0.000 2.349 285 Y HA 0.284 4.831 4.550 -0.006 0.000 0.324 285 Y C 0.738 176.666 175.900 0.047 0.000 1.005 285 Y CA -0.415 57.718 58.100 0.054 0.000 1.240 285 Y CB 1.611 40.121 38.460 0.084 0.000 1.117 285 Y HN 0.328 nan 8.280 nan 0.000 0.463 286 S N 1.647 117.457 115.700 0.184 0.000 2.681 286 S HA 0.477 4.944 4.470 -0.005 0.000 0.299 286 S C -0.417 174.204 174.600 0.035 0.000 1.113 286 S CA -1.315 56.923 58.200 0.062 0.000 1.013 286 S CB 1.811 65.017 63.200 0.010 0.000 1.076 286 S HN 0.562 nan 8.310 nan 0.000 0.534 287 K N 1.530 121.811 120.400 -0.198 0.000 2.237 287 K HA 0.030 4.347 4.320 -0.005 0.000 0.283 287 K C -0.494 175.845 176.600 -0.435 0.000 1.080 287 K CA -0.170 55.703 56.287 -0.689 0.000 0.965 287 K CB -0.265 31.649 32.500 -0.977 0.000 1.098 287 K HN 0.702 nan 8.250 nan 0.000 0.434 288 D N 4.214 124.613 120.400 -0.000 0.000 2.690 288 D HA 0.061 4.698 4.640 -0.005 0.000 0.236 288 D C -0.283 176.164 176.300 0.245 0.000 1.218 288 D CA -0.411 53.687 54.000 0.162 0.000 0.829 288 D CB -0.508 40.468 40.800 0.293 0.000 1.009 288 D HN 0.453 nan 8.370 nan 0.000 0.482 289 W N 0.000 121.213 121.300 -0.145 0.000 2.388 289 W HA 0.000 4.655 4.660 -0.008 0.000 0.303 289 W CA 0.000 57.165 57.345 -0.300 0.000 1.226 289 W CB 0.000 28.937 29.460 -0.872 0.000 1.126 289 W HN 0.000 nan 8.180 nan 0.000 0.535