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 3a2l_1_A DATA FIRST_RESID 7 DATA SEQUENCE IEIRRAPVLG SSMAYRETGA QDAPVVLFLH GNPTSSHIWR NILPLVSPVA DATA SEQUENCE HCIAPDLIGF GQSGKPDIAY RFFDHVRYLD AFIEQRGVTS AYLVAQDWGT DATA SEQUENCE ALAFHLAARR PDFVRGLAFM EFIRPMPTWQ DFHXXXXXXX QDHAEAARAV DATA SEQUENCE FRKFRTPGEG EAMILEANAF VERVLPGGIV RKLGDEEMAP YRTPFPTPES DATA SEQUENCE RRPVLAFPRE LPIAGEPADV YEALQSAHAA LAASSYPKLL FTGEPGALVS DATA SEQUENCE PEFAERFAAS LTRCALIRLG AGLHYLQEDH ADAIGRSVAG WIAGIEAV 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.112 176.117 -0.008 0.000 1.063 7 I CA 0.000 61.304 61.300 0.006 0.000 1.566 7 I CB 0.000 38.008 38.000 0.014 0.000 1.214 8 E N 4.584 124.774 120.200 -0.016 0.000 2.373 8 E HA 0.280 4.632 4.350 0.004 0.000 0.267 8 E C -0.400 176.160 176.600 -0.067 0.000 1.032 8 E CA -0.583 55.795 56.400 -0.036 0.000 0.889 8 E CB 2.149 31.827 29.700 -0.037 0.000 0.984 8 E HN 0.408 nan 8.360 nan 0.000 0.425 9 I N 2.701 123.226 120.570 -0.075 0.000 2.496 9 I HA -0.003 4.170 4.170 0.004 0.000 0.285 9 I C 0.236 176.245 176.117 -0.180 0.000 1.080 9 I CA 0.377 61.608 61.300 -0.114 0.000 1.404 9 I CB 0.232 38.188 38.000 -0.072 0.000 1.403 9 I HN 0.338 nan 8.210 nan 0.000 0.539 10 R N 5.870 126.145 120.500 -0.376 0.000 2.902 10 R HA 0.705 5.047 4.340 0.004 0.000 0.258 10 R C -0.812 175.287 176.300 -0.335 0.000 1.071 10 R CA -1.093 54.743 56.100 -0.440 0.000 1.024 10 R CB 1.515 31.372 30.300 -0.737 0.000 1.184 10 R HN 0.541 nan 8.270 nan 0.000 0.492 11 R N 0.213 120.695 120.500 -0.031 0.000 2.628 11 R HA 0.637 4.979 4.340 0.004 0.000 0.288 11 R C -1.830 174.701 176.300 0.385 0.000 0.980 11 R CA -0.450 55.769 56.100 0.199 0.000 0.891 11 R CB 2.055 32.424 30.300 0.115 0.000 1.188 11 R HN 0.733 nan 8.270 nan 0.000 0.450 12 A N 5.176 128.285 122.820 0.482 0.000 2.342 12 A HA 0.619 4.942 4.320 0.004 0.000 0.323 12 A C -2.564 175.177 177.584 0.262 0.000 1.125 12 A CA -1.938 50.319 52.037 0.368 0.000 0.785 12 A CB 1.335 20.552 19.000 0.361 0.000 1.221 12 A HN 0.548 nan 8.150 nan 0.000 0.463 13 P HA 0.340 nan 4.420 nan 0.000 0.276 13 P C -0.819 176.567 177.300 0.143 0.000 1.243 13 P CA 0.053 63.238 63.100 0.143 0.000 0.768 13 P CB 1.143 32.899 31.700 0.094 0.000 0.856 14 V N 5.691 125.705 119.914 0.168 0.000 2.524 14 V HA 0.145 4.267 4.120 0.004 0.000 0.297 14 V C 0.927 177.078 176.094 0.095 0.000 1.035 14 V CA -0.735 61.657 62.300 0.153 0.000 0.867 14 V CB 1.231 33.227 31.823 0.288 0.000 1.004 14 V HN 0.494 nan 8.190 nan 0.000 0.426 15 L N 4.573 125.777 121.223 -0.031 0.000 3.839 15 L HA -0.282 4.060 4.340 0.004 0.000 0.416 15 L C 1.433 178.304 176.870 0.003 0.000 1.195 15 L CA 0.877 55.651 54.840 -0.110 0.000 0.946 15 L CB -1.585 40.212 42.059 -0.437 0.000 1.891 15 L HN 1.232 nan 8.230 nan 0.000 0.963 16 G N -1.873 106.954 108.800 0.046 0.000 2.179 16 G HA2 -0.310 3.652 3.960 0.004 0.000 0.260 16 G HA3 -0.310 3.652 3.960 0.004 0.000 0.260 16 G C 0.290 175.251 174.900 0.101 0.000 0.977 16 G CA 0.674 45.811 45.100 0.062 0.000 0.641 16 G HN 0.619 nan 8.290 nan 0.000 0.533 17 S N -1.191 114.606 115.700 0.160 0.000 2.993 17 S HA 0.903 5.375 4.470 0.004 0.000 0.281 17 S C 0.167 174.874 174.600 0.177 0.000 1.033 17 S CA 0.953 59.257 58.200 0.173 0.000 0.950 17 S CB 1.525 64.859 63.200 0.223 0.000 1.349 17 S HN 1.805 nan 8.310 nan 0.000 0.652 18 S N 0.056 115.865 115.700 0.183 0.000 2.556 18 S HA 0.713 5.185 4.470 0.004 0.000 0.271 18 S C -1.305 173.424 174.600 0.214 0.000 1.135 18 S CA -0.848 57.470 58.200 0.196 0.000 0.858 18 S CB 1.193 64.486 63.200 0.155 0.000 1.114 18 S HN 0.613 nan 8.310 nan 0.000 0.468 19 M N 2.298 122.059 119.600 0.268 0.000 2.321 19 M HA 0.657 5.139 4.480 0.004 0.000 0.315 19 M C -0.049 176.430 176.300 0.299 0.000 1.052 19 M CA -0.628 54.815 55.300 0.238 0.000 0.936 19 M CB 2.209 34.916 32.600 0.178 0.000 1.639 19 M HN 0.973 nan 8.290 nan 0.000 0.433 20 A N 2.992 125.937 122.820 0.208 0.000 2.322 20 A HA 0.750 5.072 4.320 0.004 0.000 0.269 20 A C -1.198 176.550 177.584 0.274 0.000 1.094 20 A CA -0.140 52.011 52.037 0.190 0.000 0.807 20 A CB 0.294 19.343 19.000 0.081 0.000 1.047 20 A HN 0.855 nan 8.150 nan 0.000 0.487 21 Y N -1.304 119.072 120.300 0.127 0.000 2.592 21 Y HA 0.726 5.278 4.550 0.004 0.000 0.334 21 Y C -0.720 175.271 175.900 0.153 0.000 1.136 21 Y CA -1.272 56.917 58.100 0.148 0.000 1.042 21 Y CB 1.074 39.701 38.460 0.279 0.000 1.325 21 Y HN 0.638 nan 8.280 nan 0.000 0.457 22 R N 1.794 122.419 120.500 0.210 0.000 2.532 22 R HA 0.533 4.875 4.340 0.004 0.000 0.295 22 R C -1.248 175.210 176.300 0.262 0.000 0.968 22 R CA -0.901 55.272 56.100 0.121 0.000 0.916 22 R CB 2.130 32.489 30.300 0.099 0.000 1.124 22 R HN 0.851 nan 8.270 nan 0.000 0.463 23 E N 1.375 121.700 120.200 0.210 0.000 2.292 23 E HA 0.374 4.727 4.350 0.004 0.000 0.272 23 E C -1.634 175.088 176.600 0.204 0.000 0.881 23 E CA -0.506 56.074 56.400 0.299 0.000 0.754 23 E CB 2.411 32.374 29.700 0.439 0.000 1.201 23 E HN 0.469 nan 8.360 nan 0.000 0.425 24 T N 2.010 116.700 114.554 0.226 0.000 2.885 24 T HA 0.708 5.060 4.350 0.004 0.000 0.322 24 T C -0.893 173.917 174.700 0.184 0.000 1.387 24 T CA 0.495 62.688 62.100 0.153 0.000 1.041 24 T CB 1.318 70.241 68.868 0.091 0.000 1.287 24 T HN 1.066 nan 8.240 nan 0.000 0.491 25 G N 1.082 109.944 108.800 0.104 0.000 2.587 25 G HA2 0.486 4.449 3.960 0.004 0.000 0.686 25 G HA3 0.486 4.449 3.960 0.004 0.000 0.686 25 G C -0.173 174.727 174.900 -0.000 0.000 1.236 25 G CA -0.176 44.975 45.100 0.085 0.000 0.820 25 G HN 1.438 nan 8.290 nan 0.000 0.645 26 A N 0.171 122.987 122.820 -0.007 0.000 2.462 26 A HA 0.561 4.884 4.320 0.004 0.000 0.243 26 A C 1.209 178.722 177.584 -0.119 0.000 1.076 26 A CA 1.012 53.016 52.037 -0.055 0.000 0.773 26 A CB 0.311 19.300 19.000 -0.017 0.000 1.010 26 A HN 0.817 nan 8.150 nan 0.000 0.493 27 Q N 0.432 120.108 119.800 -0.207 0.000 2.360 27 Q HA -0.034 4.308 4.340 0.004 0.000 0.202 27 Q C 0.097 176.053 176.000 -0.073 0.000 0.915 27 Q CA 0.524 56.145 55.803 -0.303 0.000 0.943 27 Q CB 0.240 28.722 28.738 -0.426 0.000 1.064 27 Q HN 0.948 nan 8.270 nan 0.000 0.511 28 D N 0.074 120.451 120.400 -0.038 0.000 2.349 28 D HA 0.030 4.672 4.640 0.004 0.000 0.224 28 D C 0.412 176.724 176.300 0.020 0.000 1.029 28 D CA 0.071 54.069 54.000 -0.004 0.000 0.879 28 D CB 0.090 40.885 40.800 -0.008 0.000 0.906 28 D HN 0.097 nan 8.370 nan 0.000 0.528 29 A N 1.051 123.897 122.820 0.044 0.000 2.269 29 A HA 0.614 4.937 4.320 0.004 0.000 0.327 29 A C -2.352 175.292 177.584 0.099 0.000 1.112 29 A CA -1.459 50.618 52.037 0.067 0.000 0.865 29 A CB 0.429 19.474 19.000 0.076 0.000 1.227 29 A HN -0.005 nan 8.150 nan 0.000 0.498 30 P HA 0.238 nan 4.420 nan 0.000 0.269 30 P C -0.528 176.851 177.300 0.131 0.000 1.215 30 P CA -0.031 63.131 63.100 0.103 0.000 0.780 30 P CB 0.469 32.287 31.700 0.196 0.000 0.898 31 V N 2.554 122.499 119.914 0.052 0.000 2.607 31 V HA 0.188 4.310 4.120 0.004 0.000 0.289 31 V C 0.470 176.593 176.094 0.048 0.000 1.053 31 V CA -0.282 62.019 62.300 0.002 0.000 0.996 31 V CB 1.550 33.302 31.823 -0.119 0.000 0.995 31 V HN 0.255 nan 8.190 nan 0.000 0.476 32 V N 6.094 126.032 119.914 0.039 0.000 2.483 32 V HA 0.439 4.561 4.120 0.004 0.000 0.297 32 V C -0.320 175.717 176.094 -0.096 0.000 1.027 32 V CA -0.487 61.793 62.300 -0.032 0.000 0.855 32 V CB 1.669 33.434 31.823 -0.096 0.000 0.995 32 V HN 0.616 nan 8.190 nan 0.000 0.424 33 L N 5.188 126.327 121.223 -0.139 0.000 2.275 33 L HA 0.568 4.911 4.340 0.004 0.000 0.288 33 L C -0.953 175.753 176.870 -0.273 0.000 1.046 33 L CA -0.171 54.641 54.840 -0.047 0.000 0.805 33 L CB 1.148 43.254 42.059 0.079 0.000 1.193 33 L HN 0.486 nan 8.230 nan 0.000 0.426 34 F N 4.636 124.457 119.950 -0.215 0.000 2.415 34 F HA 0.476 5.005 4.527 0.004 0.000 0.348 34 F C -0.122 175.543 175.800 -0.224 0.000 1.119 34 F CA -0.475 57.170 58.000 -0.592 0.000 1.069 34 F CB 1.190 39.458 39.000 -1.220 0.000 1.124 34 F HN 0.171 nan 8.300 nan 0.000 0.472 35 L N 4.610 125.913 121.223 0.133 0.000 2.342 35 L HA 0.379 4.721 4.340 0.004 0.000 0.276 35 L C -0.219 176.983 176.870 0.554 0.000 0.997 35 L CA -0.980 54.032 54.840 0.287 0.000 0.838 35 L CB 1.036 43.164 42.059 0.115 0.000 1.224 35 L HN 0.693 nan 8.230 nan 0.000 0.416 36 H N 1.146 120.558 119.070 0.569 0.000 2.534 36 H HA 0.781 5.340 4.556 0.004 0.000 0.364 36 H C 0.270 175.671 175.328 0.122 0.000 1.328 36 H CA -0.068 56.186 56.048 0.342 0.000 1.415 36 H CB 1.118 31.011 29.762 0.219 0.000 1.573 36 H HN 0.503 nan 8.280 nan 0.000 0.601 37 G N -0.423 108.471 108.800 0.156 0.000 3.264 37 G HA2 0.160 4.122 3.960 0.004 0.000 0.168 37 G HA3 0.160 4.122 3.960 0.004 0.000 0.168 37 G C -0.792 174.148 174.900 0.067 0.000 1.145 37 G CA -0.936 44.146 45.100 -0.029 0.000 0.855 37 G HN 0.742 nan 8.290 nan 0.000 0.629 38 N N 1.384 120.124 118.700 0.066 0.000 2.479 38 N HA 0.492 5.234 4.740 0.004 0.000 0.285 38 N C -2.375 173.301 175.510 0.276 0.000 1.075 38 N CA -1.985 51.130 53.050 0.109 0.000 0.967 38 N CB 2.015 40.481 38.487 -0.035 0.000 1.137 38 N HN 0.051 nan 8.380 nan 0.000 0.472 39 P HA 0.193 nan 4.420 nan 0.000 0.209 39 P C -0.556 177.021 177.300 0.462 0.000 1.872 39 P CA -0.292 62.986 63.100 0.297 0.000 1.020 39 P CB -0.061 31.660 31.700 0.036 0.000 1.813 40 T N -2.214 112.580 114.554 0.399 0.000 2.849 40 T HA 0.774 5.126 4.350 0.004 0.000 0.272 40 T C 0.328 175.028 174.700 0.001 0.000 1.046 40 T CA -0.467 61.823 62.100 0.317 0.000 0.983 40 T CB 0.882 69.885 68.868 0.224 0.000 1.721 40 T HN 0.270 nan 8.240 nan 0.000 0.594 41 S N -1.200 114.291 115.700 -0.348 0.000 2.724 41 S HA 0.367 4.839 4.470 0.004 0.000 0.278 41 S C 1.205 175.601 174.600 -0.340 0.000 1.190 41 S CA 0.033 57.766 58.200 -0.779 0.000 0.860 41 S CB 0.547 63.614 63.200 -0.221 0.000 1.206 41 S HN 1.352 nan 8.310 nan 0.000 0.507 42 S N 0.128 115.814 115.700 -0.023 0.000 2.465 42 S HA -0.226 4.246 4.470 0.004 0.000 0.241 42 S C 1.587 176.269 174.600 0.136 0.000 1.000 42 S CA 1.924 60.283 58.200 0.265 0.000 0.964 42 S CB -1.190 62.171 63.200 0.268 0.000 0.763 42 S HN 0.946 nan 8.310 nan 0.000 0.512 43 H N 1.774 120.780 119.070 -0.107 0.000 2.394 43 H HA -0.058 4.500 4.556 0.004 0.000 0.297 43 H C 1.700 176.904 175.328 -0.206 0.000 1.113 43 H CA 1.962 57.884 56.048 -0.210 0.000 1.277 43 H CB -0.600 28.910 29.762 -0.421 0.000 1.370 43 H HN 0.526 nan 8.280 nan 0.000 0.506 44 I N -0.746 119.644 120.570 -0.301 0.000 2.756 44 I HA -0.215 3.957 4.170 0.004 0.000 0.262 44 I C 0.978 176.805 176.117 -0.484 0.000 1.225 44 I CA 0.985 62.042 61.300 -0.405 0.000 1.472 44 I CB -0.098 37.663 38.000 -0.397 0.000 1.094 44 I HN 0.366 nan 8.210 nan 0.000 0.454 45 W N 0.987 122.234 121.300 -0.089 0.000 3.290 45 W HA 0.113 4.775 4.660 0.003 0.000 0.287 45 W C 2.396 178.793 176.519 -0.203 0.000 1.288 45 W CA -0.314 56.940 57.345 -0.150 0.000 1.725 45 W CB -0.074 29.247 29.460 -0.232 0.000 1.103 45 W HN 0.049 nan 8.180 nan 0.000 0.670 46 R N 0.951 121.424 120.500 -0.045 0.000 2.139 46 R HA -0.188 4.154 4.340 0.004 0.000 0.243 46 R C 0.769 177.038 176.300 -0.052 0.000 1.145 46 R CA 2.089 58.148 56.100 -0.068 0.000 0.976 46 R CB -1.038 29.176 30.300 -0.143 0.000 0.866 46 R HN 0.258 nan 8.270 nan 0.000 0.449 47 N N -0.304 118.365 118.700 -0.053 0.000 2.280 47 N HA 0.202 4.945 4.740 0.004 0.000 0.192 47 N C 1.227 176.741 175.510 0.007 0.000 1.109 47 N CA 0.089 53.123 53.050 -0.027 0.000 0.855 47 N CB 0.379 38.843 38.487 -0.038 0.000 0.974 47 N HN 0.223 nan 8.380 nan 0.000 0.482 48 I N 0.054 120.641 120.570 0.029 0.000 2.810 48 I HA -0.050 4.123 4.170 0.004 0.000 0.262 48 I C 1.661 177.768 176.117 -0.017 0.000 1.131 48 I CA 0.338 61.675 61.300 0.061 0.000 1.453 48 I CB 0.060 38.185 38.000 0.207 0.000 1.161 48 I HN 0.066 nan 8.210 nan 0.000 0.444 49 L N 1.363 122.504 121.223 -0.137 0.000 2.021 49 L HA -0.197 4.145 4.340 0.004 0.000 0.215 49 L C -0.456 176.394 176.870 -0.033 0.000 1.074 49 L CA 1.863 56.592 54.840 -0.184 0.000 0.760 49 L CB -2.148 39.794 42.059 -0.195 0.000 0.889 49 L HN 0.225 nan 8.230 nan 0.000 0.433 50 P HA -0.119 nan 4.420 nan 0.000 0.226 50 P C 1.673 178.995 177.300 0.036 0.000 1.153 50 P CA 1.206 64.317 63.100 0.017 0.000 0.777 50 P CB 0.069 31.777 31.700 0.012 0.000 0.794 51 L N -2.092 119.158 121.223 0.046 0.000 2.375 51 L HA 0.021 4.363 4.340 0.004 0.000 0.215 51 L C 1.879 178.802 176.870 0.089 0.000 1.108 51 L CA 0.626 55.505 54.840 0.065 0.000 0.830 51 L CB -0.266 41.836 42.059 0.071 0.000 0.959 51 L HN -0.146 nan 8.230 nan 0.000 0.457 52 V N -1.363 118.616 119.914 0.109 0.000 3.085 52 V HA -0.085 4.037 4.120 0.004 0.000 0.245 52 V C 2.496 178.668 176.094 0.130 0.000 1.114 52 V CA 1.167 63.558 62.300 0.153 0.000 1.108 52 V CB 0.453 32.449 31.823 0.288 0.000 0.798 52 V HN 0.494 nan 8.190 nan 0.000 0.471 53 S N 1.426 117.191 115.700 0.108 0.000 2.402 53 S HA -0.142 4.330 4.470 0.004 0.000 0.233 53 S C -0.165 174.483 174.600 0.080 0.000 1.030 53 S CA 1.581 59.843 58.200 0.102 0.000 1.003 53 S CB -1.780 61.468 63.200 0.080 0.000 0.813 53 S HN 0.491 nan 8.310 nan 0.000 0.477 54 P HA 0.024 nan 4.420 nan 0.000 0.222 54 P C 1.474 178.803 177.300 0.047 0.000 1.147 54 P CA 1.157 64.287 63.100 0.049 0.000 0.790 54 P CB -0.124 31.602 31.700 0.044 0.000 0.780 55 V N -6.343 113.604 119.914 0.056 0.000 3.604 55 V HA 0.689 4.811 4.120 0.004 0.000 0.277 55 V C 0.478 176.603 176.094 0.051 0.000 1.399 55 V CA 0.246 62.571 62.300 0.041 0.000 1.034 55 V CB -0.217 31.620 31.823 0.023 0.000 0.824 55 V HN -0.018 nan 8.190 nan 0.000 0.439 56 A N -0.533 122.340 122.820 0.088 0.000 2.606 56 A HA 0.623 4.945 4.320 0.004 0.000 0.293 56 A C -1.054 176.651 177.584 0.201 0.000 1.082 56 A CA -0.565 51.547 52.037 0.126 0.000 0.685 56 A CB 0.897 19.959 19.000 0.104 0.000 1.284 56 A HN 0.548 nan 8.150 nan 0.000 0.408 57 H N 0.875 120.001 119.070 0.092 0.000 2.911 57 H HA 0.369 4.927 4.556 0.003 0.000 0.273 57 H C -0.678 174.741 175.328 0.152 0.000 1.157 57 H CA -0.485 55.625 56.048 0.103 0.000 1.402 57 H CB 0.093 29.901 29.762 0.076 0.000 1.463 57 H HN 0.665 nan 8.280 nan 0.000 0.475 58 C N 7.393 126.895 119.300 0.335 0.000 2.415 58 C HA 0.361 4.823 4.460 0.004 0.000 0.369 58 C C 0.387 175.527 174.990 0.250 0.000 1.279 58 C CA -0.560 58.648 59.018 0.318 0.000 1.886 58 C CB -0.934 26.982 27.740 0.293 0.000 2.468 58 C HN 0.709 nan 8.230 nan 0.000 0.553 59 I N 3.100 123.823 120.570 0.254 0.000 2.447 59 I HA 0.533 4.705 4.170 0.004 0.000 0.287 59 I C 0.040 176.366 176.117 0.347 0.000 1.023 59 I CA -0.154 61.309 61.300 0.273 0.000 1.083 59 I CB 1.404 39.495 38.000 0.152 0.000 1.245 59 I HN 0.704 nan 8.210 nan 0.000 0.434 60 A N 8.604 131.624 122.820 0.334 0.000 2.483 60 A HA 0.694 5.016 4.320 0.004 0.000 0.308 60 A C -2.741 175.023 177.584 0.301 0.000 1.291 60 A CA -1.448 50.762 52.037 0.289 0.000 0.774 60 A CB 0.460 19.575 19.000 0.191 0.000 1.134 60 A HN 0.331 nan 8.150 nan 0.000 0.471 61 P HA 0.298 nan 4.420 nan 0.000 0.277 61 P C -1.059 176.350 177.300 0.182 0.000 1.240 61 P CA -0.128 62.953 63.100 -0.033 0.000 0.798 61 P CB 1.145 32.444 31.700 -0.669 0.000 0.979 62 D N 1.700 122.202 120.400 0.170 0.000 2.295 62 D HA 0.256 4.898 4.640 0.004 0.000 0.248 62 D C 0.630 177.128 176.300 0.331 0.000 1.154 62 D CA -0.186 54.004 54.000 0.316 0.000 0.857 62 D CB 0.428 41.343 40.800 0.193 0.000 1.117 62 D HN 0.236 nan 8.370 nan 0.000 0.468 63 L N 1.874 123.408 121.223 0.517 0.000 2.499 63 L HA -0.011 4.331 4.340 0.004 0.000 0.281 63 L C 0.972 178.121 176.870 0.464 0.000 1.234 63 L CA -0.469 54.564 54.840 0.321 0.000 0.839 63 L CB 0.175 42.258 42.059 0.041 0.000 1.104 63 L HN 0.325 nan 8.230 nan 0.000 0.500 64 I N 1.925 122.722 120.570 0.378 0.000 2.752 64 I HA 0.086 4.258 4.170 0.004 0.000 0.289 64 I C 1.152 177.535 176.117 0.443 0.000 1.197 64 I CA 1.532 62.955 61.300 0.204 0.000 1.432 64 I CB 0.433 38.214 38.000 -0.364 0.000 1.359 64 I HN 0.759 nan 8.210 nan 0.000 0.571 65 G N 4.955 113.905 108.800 0.249 0.000 2.184 65 G HA2 -0.298 3.665 3.960 0.004 0.000 0.264 65 G HA3 -0.298 3.665 3.960 0.004 0.000 0.264 65 G C 0.169 174.939 174.900 -0.217 0.000 0.975 65 G CA 0.282 45.368 45.100 -0.024 0.000 0.642 65 G HN 0.513 nan 8.290 nan 0.000 0.536 66 F N -0.089 119.929 119.950 0.114 0.000 2.556 66 F HA 0.611 5.140 4.527 0.004 0.000 0.327 66 F C 1.503 177.266 175.800 -0.061 0.000 1.059 66 F CA 0.314 58.372 58.000 0.097 0.000 0.953 66 F CB 1.436 40.639 39.000 0.339 0.000 1.227 66 F HN 0.651 nan 8.300 nan 0.000 0.478 67 G N 1.377 110.153 108.800 -0.039 0.000 2.634 67 G HA2 -0.341 3.621 3.960 0.004 0.000 0.309 67 G HA3 -0.341 3.621 3.960 0.004 0.000 0.309 67 G C 0.463 175.286 174.900 -0.129 0.000 1.265 67 G CA 0.574 45.609 45.100 -0.108 0.000 0.998 67 G HN 0.663 nan 8.290 nan 0.000 0.551 68 Q N 0.549 120.316 119.800 -0.055 0.000 2.246 68 Q HA 0.372 4.714 4.340 0.004 0.000 0.202 68 Q C 0.985 176.989 176.000 0.006 0.000 0.883 68 Q CA 0.145 55.921 55.803 -0.046 0.000 0.952 68 Q CB 0.434 29.146 28.738 -0.042 0.000 1.078 68 Q HN 0.386 nan 8.270 nan 0.000 0.493 69 S N 0.244 115.970 115.700 0.044 0.000 2.600 69 S HA 0.306 4.779 4.470 0.004 0.000 0.265 69 S C 0.632 175.263 174.600 0.051 0.000 1.325 69 S CA -0.441 57.810 58.200 0.084 0.000 1.002 69 S CB 0.749 64.034 63.200 0.141 0.000 0.921 69 S HN 0.451 nan 8.310 nan 0.000 0.554 70 G N 0.363 109.206 108.800 0.072 0.000 2.664 70 G HA2 0.237 4.199 3.960 0.004 0.000 0.242 70 G HA3 0.237 4.199 3.960 0.004 0.000 0.242 70 G C -0.607 174.321 174.900 0.047 0.000 1.225 70 G CA -0.384 44.748 45.100 0.054 0.000 0.849 70 G HN 0.610 nan 8.290 nan 0.000 0.581 71 K N 2.069 122.495 120.400 0.044 0.000 2.800 71 K HA 0.211 4.534 4.320 0.004 0.000 0.185 71 K C -2.166 174.493 176.600 0.098 0.000 1.082 71 K CA -1.082 55.253 56.287 0.079 0.000 0.978 71 K CB 1.378 33.889 32.500 0.019 0.000 1.364 71 K HN 0.420 nan 8.250 nan 0.000 0.592 72 P HA -0.010 nan 4.420 nan 0.000 0.270 72 P C -0.501 176.792 177.300 -0.011 0.000 1.223 72 P CA -0.166 62.931 63.100 -0.006 0.000 0.785 72 P CB 0.720 32.372 31.700 -0.081 0.000 0.923 73 D N 1.404 121.791 120.400 -0.022 0.000 2.558 73 D HA 0.240 4.883 4.640 0.004 0.000 0.221 73 D C 0.123 176.369 176.300 -0.089 0.000 1.143 73 D CA -0.283 53.710 54.000 -0.012 0.000 1.010 73 D CB -1.113 39.688 40.800 0.003 0.000 1.068 73 D HN 0.321 nan 8.370 nan 0.000 0.511 74 I N -2.314 118.115 120.570 -0.235 0.000 3.206 74 I HA 0.694 4.866 4.170 0.004 0.000 0.313 74 I C 1.024 176.949 176.117 -0.320 0.000 1.103 74 I CA -1.267 59.820 61.300 -0.355 0.000 0.985 74 I CB 1.650 39.322 38.000 -0.546 0.000 1.240 74 I HN -0.087 nan 8.210 nan 0.000 0.464 75 A N 1.215 123.896 122.820 -0.233 0.000 2.014 75 A HA 0.034 4.356 4.320 0.004 0.000 0.218 75 A C 0.802 178.371 177.584 -0.025 0.000 1.163 75 A CA 0.746 52.733 52.037 -0.082 0.000 0.652 75 A CB -0.942 18.028 19.000 -0.049 0.000 0.808 75 A HN 0.875 nan 8.150 nan 0.000 0.449 76 Y N -0.933 119.232 120.300 -0.225 0.000 3.389 76 Y HA -0.235 4.318 4.550 0.004 0.000 0.213 76 Y C 0.832 176.515 175.900 -0.362 0.000 1.272 76 Y CA 0.506 58.375 58.100 -0.386 0.000 1.444 76 Y CB -2.151 36.111 38.460 -0.329 0.000 1.445 76 Y HN 0.406 nan 8.280 nan 0.000 0.583 77 R N -0.256 120.158 120.500 -0.143 0.000 2.726 77 R HA 0.153 4.496 4.340 0.004 0.000 0.272 77 R C 1.477 177.726 176.300 -0.086 0.000 1.097 77 R CA -0.054 55.999 56.100 -0.078 0.000 1.198 77 R CB 0.047 30.370 30.300 0.040 0.000 1.114 77 R HN 0.245 nan 8.270 nan 0.000 0.550 78 F N 1.139 120.945 119.950 -0.239 0.000 2.120 78 F HA -0.239 4.290 4.527 0.004 0.000 0.300 78 F C 1.462 177.170 175.800 -0.154 0.000 1.095 78 F CA 1.592 59.455 58.000 -0.229 0.000 1.249 78 F CB -0.197 38.567 39.000 -0.393 0.000 0.995 78 F HN 0.401 nan 8.300 nan 0.000 0.480 79 F N 0.939 120.818 119.950 -0.118 0.000 2.293 79 F HA -0.138 4.392 4.527 0.004 0.000 0.300 79 F C 2.327 178.038 175.800 -0.147 0.000 1.086 79 F CA 1.239 59.116 58.000 -0.205 0.000 1.375 79 F CB -1.097 37.885 39.000 -0.029 0.000 1.045 79 F HN 0.021 nan 8.300 nan 0.000 0.516 80 D N -0.955 119.451 120.400 0.010 0.000 2.097 80 D HA -0.163 4.479 4.640 0.004 0.000 0.197 80 D C 2.206 178.501 176.300 -0.009 0.000 0.984 80 D CA 1.311 55.290 54.000 -0.034 0.000 0.826 80 D CB -0.564 40.106 40.800 -0.218 0.000 0.973 80 D HN 0.327 nan 8.370 nan 0.000 0.460 81 H N 0.559 119.612 119.070 -0.028 0.000 2.352 81 H HA -0.058 4.500 4.556 0.004 0.000 0.299 81 H C 2.450 177.782 175.328 0.007 0.000 1.097 81 H CA 0.571 56.628 56.048 0.015 0.000 1.311 81 H CB -0.290 29.474 29.762 0.004 0.000 1.377 81 H HN 0.007 nan 8.280 nan 0.000 0.504 82 V N 1.251 121.138 119.914 -0.046 0.000 2.282 82 V HA -0.290 3.833 4.120 0.004 0.000 0.249 82 V C 2.609 178.739 176.094 0.060 0.000 1.057 82 V CA 1.875 64.157 62.300 -0.031 0.000 1.032 82 V CB -0.399 31.382 31.823 -0.071 0.000 0.645 82 V HN 0.362 nan 8.190 nan 0.000 0.447 83 R N -1.509 119.029 120.500 0.063 0.000 2.081 83 R HA -0.149 4.193 4.340 0.004 0.000 0.235 83 R C 2.318 178.590 176.300 -0.047 0.000 1.131 83 R CA 1.909 58.003 56.100 -0.009 0.000 0.960 83 R CB -0.441 29.822 30.300 -0.062 0.000 0.856 83 R HN 0.540 nan 8.270 nan 0.000 0.436 84 Y N 0.327 120.639 120.300 0.020 0.000 2.220 84 Y HA -0.186 4.366 4.550 0.004 0.000 0.291 84 Y C 2.208 178.176 175.900 0.114 0.000 1.129 84 Y CA 0.887 59.026 58.100 0.064 0.000 1.161 84 Y CB -0.206 38.294 38.460 0.066 0.000 0.997 84 Y HN 0.028 nan 8.280 nan 0.000 0.522 85 L N 0.227 121.598 121.223 0.247 0.000 2.046 85 L HA -0.205 4.137 4.340 0.004 0.000 0.208 85 L C 1.664 178.630 176.870 0.159 0.000 1.077 85 L CA 1.909 56.870 54.840 0.200 0.000 0.747 85 L CB -0.762 41.382 42.059 0.142 0.000 0.896 85 L HN 0.072 nan 8.230 nan 0.000 0.432 86 D N -0.053 120.386 120.400 0.065 0.000 2.123 86 D HA -0.171 4.471 4.640 0.004 0.000 0.196 86 D C 2.187 178.483 176.300 -0.006 0.000 0.992 86 D CA 1.621 55.612 54.000 -0.015 0.000 0.833 86 D CB -0.200 40.572 40.800 -0.045 0.000 0.954 86 D HN 0.510 nan 8.370 nan 0.000 0.455 87 A N 0.040 122.864 122.820 0.008 0.000 1.930 87 A HA -0.134 4.188 4.320 0.004 0.000 0.217 87 A C 2.079 179.698 177.584 0.058 0.000 1.175 87 A CA 0.835 52.866 52.037 -0.010 0.000 0.627 87 A CB -0.870 18.082 19.000 -0.080 0.000 0.815 87 A HN 0.269 nan 8.150 nan 0.000 0.443 88 F N 0.761 120.707 119.950 -0.006 0.000 2.102 88 F HA -0.144 4.385 4.527 0.004 0.000 0.298 88 F C 1.910 177.686 175.800 -0.040 0.000 1.105 88 F CA 1.686 59.685 58.000 -0.002 0.000 1.239 88 F CB -0.269 38.756 39.000 0.042 0.000 0.991 88 F HN 0.176 nan 8.300 nan 0.000 0.474 89 I N 0.409 120.971 120.570 -0.012 0.000 2.163 89 I HA -0.308 3.865 4.170 0.004 0.000 0.243 89 I C 2.444 178.469 176.117 -0.155 0.000 1.085 89 I CA 1.926 63.159 61.300 -0.111 0.000 1.347 89 I CB -0.600 37.378 38.000 -0.037 0.000 1.044 89 I HN 0.237 nan 8.210 nan 0.000 0.408 90 E N 0.888 121.022 120.200 -0.110 0.000 2.058 90 E HA -0.302 4.050 4.350 0.004 0.000 0.194 90 E C 2.232 178.759 176.600 -0.122 0.000 0.997 90 E CA 1.538 57.883 56.400 -0.093 0.000 0.801 90 E CB -0.272 29.386 29.700 -0.070 0.000 0.746 90 E HN 0.298 nan 8.360 nan 0.000 0.450 91 Q N -0.055 119.653 119.800 -0.155 0.000 2.135 91 Q HA -0.151 4.192 4.340 0.004 0.000 0.204 91 Q C 1.735 177.598 176.000 -0.230 0.000 0.981 91 Q CA 1.298 57.005 55.803 -0.160 0.000 0.856 91 Q CB 0.000 28.661 28.738 -0.129 0.000 0.902 91 Q HN 0.166 nan 8.270 nan 0.000 0.425 92 R N -0.995 119.271 120.500 -0.390 0.000 2.276 92 R HA 0.055 4.397 4.340 0.004 0.000 0.203 92 R C 1.342 177.527 176.300 -0.192 0.000 1.017 92 R CA 0.753 56.619 56.100 -0.389 0.000 1.010 92 R CB -0.628 29.273 30.300 -0.664 0.000 0.900 92 R HN 0.432 nan 8.270 nan 0.000 0.469 93 G N 0.561 109.278 108.800 -0.137 0.000 2.160 93 G HA2 -0.255 3.707 3.960 0.004 0.000 0.251 93 G HA3 -0.255 3.707 3.960 0.004 0.000 0.251 93 G C 0.023 174.903 174.900 -0.034 0.000 1.008 93 G CA 0.329 45.391 45.100 -0.064 0.000 0.724 93 G HN 0.167 nan 8.290 nan 0.000 0.514 94 V N 1.458 121.354 119.914 -0.030 0.000 2.470 94 V HA 0.426 4.549 4.120 0.004 0.000 0.276 94 V C 1.723 177.899 176.094 0.136 0.000 1.040 94 V CA 0.991 63.306 62.300 0.024 0.000 1.008 94 V CB 1.070 32.923 31.823 0.052 0.000 0.990 94 V HN 0.699 nan 8.190 nan 0.000 0.477 95 T N -0.003 114.563 114.554 0.022 0.000 3.014 95 T HA 0.196 4.548 4.350 0.004 0.000 0.250 95 T C 0.571 175.167 174.700 -0.174 0.000 1.060 95 T CA 0.462 62.584 62.100 0.036 0.000 1.040 95 T CB 0.256 69.117 68.868 -0.012 0.000 0.971 95 T HN 0.805 nan 8.240 nan 0.000 0.497 96 S N -0.272 115.105 115.700 -0.539 0.000 2.552 96 S HA 0.792 5.264 4.470 0.004 0.000 0.272 96 S C -1.381 172.642 174.600 -0.962 0.000 1.150 96 S CA -0.493 57.089 58.200 -1.029 0.000 0.849 96 S CB 1.510 64.381 63.200 -0.550 0.000 1.113 96 S HN 1.140 nan 8.310 nan 0.000 0.458 97 A N 0.970 123.131 122.820 -1.097 0.000 2.605 97 A HA 0.717 5.039 4.320 0.004 0.000 0.294 97 A C -1.828 175.445 177.584 -0.519 0.000 1.062 97 A CA -0.846 50.836 52.037 -0.592 0.000 0.682 97 A CB 0.524 19.313 19.000 -0.351 0.000 1.278 97 A HN 0.827 nan 8.150 nan 0.000 0.410 98 Y N 0.300 120.464 120.300 -0.227 0.000 2.397 98 Y HA 0.499 5.052 4.550 0.005 0.000 0.335 98 Y C 0.427 176.247 175.900 -0.133 0.000 1.213 98 Y CA 0.440 58.454 58.100 -0.143 0.000 1.391 98 Y CB 0.693 39.100 38.460 -0.089 0.000 1.293 98 Y HN 0.482 nan 8.280 nan 0.000 0.557 99 L N 3.184 124.456 121.223 0.081 0.000 2.341 99 L HA 0.630 4.972 4.340 0.004 0.000 0.278 99 L C -1.153 175.689 176.870 -0.047 0.000 1.005 99 L CA -0.995 53.835 54.840 -0.017 0.000 0.818 99 L CB 1.599 43.662 42.059 0.008 0.000 1.259 99 L HN 0.286 nan 8.230 nan 0.000 0.418 100 V N 2.365 122.121 119.914 -0.264 0.000 2.483 100 V HA 0.841 4.963 4.120 0.004 0.000 0.297 100 V C -0.201 175.813 176.094 -0.134 0.000 1.027 100 V CA -0.370 61.773 62.300 -0.262 0.000 0.855 100 V CB 1.585 32.978 31.823 -0.717 0.000 0.995 100 V HN 0.888 nan 8.190 nan 0.000 0.424 101 A N 4.221 127.130 122.820 0.148 0.000 2.539 101 A HA 0.924 5.247 4.320 0.004 0.000 0.296 101 A C -1.240 176.562 177.584 0.363 0.000 1.073 101 A CA -0.573 51.618 52.037 0.257 0.000 0.700 101 A CB 2.479 21.520 19.000 0.068 0.000 1.296 101 A HN 0.627 nan 8.150 nan 0.000 0.405 102 Q N 1.085 121.086 119.800 0.334 0.000 2.379 102 Q HA 0.462 4.805 4.340 0.004 0.000 0.278 102 Q C -0.342 175.689 176.000 0.052 0.000 1.068 102 Q CA 0.372 56.272 55.803 0.161 0.000 0.816 102 Q CB 2.217 31.010 28.738 0.091 0.000 1.387 102 Q HN 1.076 nan 8.270 nan 0.000 0.413 103 D N 1.116 121.492 120.400 -0.039 0.000 3.528 103 D HA -0.296 4.346 4.640 0.004 0.000 0.163 103 D C 0.200 176.405 176.300 -0.158 0.000 1.069 103 D CA 2.511 56.475 54.000 -0.060 0.000 1.082 103 D CB -1.103 39.733 40.800 0.059 0.000 0.538 103 D HN 0.708 nan 8.370 nan 0.000 0.579 104 W N 0.299 121.475 121.300 -0.206 0.000 2.421 104 W HA 0.119 4.781 4.660 0.004 0.000 0.270 104 W C 2.484 178.890 176.519 -0.188 0.000 1.233 104 W CA 0.858 58.001 57.345 -0.336 0.000 1.226 104 W CB -0.540 28.340 29.460 -0.966 0.000 1.121 104 W HN 0.435 nan 8.180 nan 0.000 0.579 105 G N -0.176 108.649 108.800 0.042 0.000 2.450 105 G HA2 -0.328 3.634 3.960 0.004 0.000 0.220 105 G HA3 -0.328 3.634 3.960 0.004 0.000 0.220 105 G C 1.478 176.365 174.900 -0.022 0.000 1.130 105 G CA 1.783 46.911 45.100 0.045 0.000 0.760 105 G HN 0.329 nan 8.290 nan 0.000 0.557 106 T N -1.058 113.425 114.554 -0.119 0.000 2.857 106 T HA 0.242 4.594 4.350 0.004 0.000 0.266 106 T C 2.570 176.859 174.700 -0.684 0.000 1.048 106 T CA 1.550 63.361 62.100 -0.482 0.000 1.139 106 T CB -0.304 68.346 68.868 -0.363 0.000 0.874 106 T HN 0.301 nan 8.240 nan 0.000 0.455 107 A N 1.731 124.438 122.820 -0.188 0.000 1.898 107 A HA 0.189 4.511 4.320 0.004 0.000 0.216 107 A C 2.437 180.241 177.584 0.366 0.000 1.181 107 A CA 1.258 53.338 52.037 0.073 0.000 0.620 107 A CB -0.921 18.082 19.000 0.004 0.000 0.819 107 A HN 0.534 nan 8.150 nan 0.000 0.442 108 L N -0.743 120.730 121.223 0.417 0.000 2.046 108 L HA -0.212 4.130 4.340 0.004 0.000 0.208 108 L C 3.111 180.105 176.870 0.208 0.000 1.077 108 L CA 1.144 56.210 54.840 0.377 0.000 0.747 108 L CB -0.577 41.624 42.059 0.237 0.000 0.896 108 L HN 0.439 nan 8.230 nan 0.000 0.432 109 A N -0.037 122.796 122.820 0.022 0.000 1.877 109 A HA -0.197 4.125 4.320 0.004 0.000 0.216 109 A C 2.022 179.638 177.584 0.053 0.000 1.186 109 A CA 1.495 53.507 52.037 -0.041 0.000 0.620 109 A CB -0.745 18.140 19.000 -0.191 0.000 0.822 109 A HN 0.279 nan 8.150 nan 0.000 0.443 110 F N -0.519 119.461 119.950 0.051 0.000 2.134 110 F HA -0.112 4.417 4.527 0.004 0.000 0.299 110 F C 2.277 178.140 175.800 0.105 0.000 1.097 110 F CA 1.449 59.441 58.000 -0.015 0.000 1.264 110 F CB -1.337 37.575 39.000 -0.147 0.000 1.001 110 F HN 0.496 nan 8.300 nan 0.000 0.479 111 H N -0.308 118.951 119.070 0.315 0.000 2.389 111 H HA -0.093 4.465 4.556 0.004 0.000 0.299 111 H C 2.061 177.496 175.328 0.178 0.000 1.081 111 H CA 1.384 57.612 56.048 0.300 0.000 1.345 111 H CB -0.320 29.732 29.762 0.484 0.000 1.393 111 H HN 0.143 nan 8.280 nan 0.000 0.520 112 L N 0.326 121.625 121.223 0.126 0.000 2.027 112 L HA 0.020 4.363 4.340 0.004 0.000 0.206 112 L C 2.416 179.267 176.870 -0.032 0.000 1.074 112 L CA 2.017 56.839 54.840 -0.032 0.000 0.745 112 L CB -1.311 40.719 42.059 -0.047 0.000 0.898 112 L HN 0.312 nan 8.230 nan 0.000 0.433 113 A N -0.354 122.495 122.820 0.049 0.000 1.940 113 A HA -0.119 4.204 4.320 0.004 0.000 0.219 113 A C 2.441 180.074 177.584 0.082 0.000 1.176 113 A CA 1.869 53.949 52.037 0.071 0.000 0.631 113 A CB -1.180 17.900 19.000 0.134 0.000 0.814 113 A HN 0.611 nan 8.150 nan 0.000 0.446 114 A N -0.372 122.488 122.820 0.067 0.000 1.930 114 A HA -0.119 4.204 4.320 0.004 0.000 0.217 114 A C 2.248 179.825 177.584 -0.012 0.000 1.175 114 A CA 1.473 53.535 52.037 0.040 0.000 0.627 114 A CB -0.340 18.693 19.000 0.055 0.000 0.815 114 A HN 0.561 nan 8.150 nan 0.000 0.443 115 R N -1.297 119.156 120.500 -0.079 0.000 2.173 115 R HA 0.145 4.487 4.340 0.004 0.000 0.208 115 R C 0.248 176.513 176.300 -0.059 0.000 1.035 115 R CA 0.567 56.608 56.100 -0.098 0.000 1.004 115 R CB 0.160 30.347 30.300 -0.188 0.000 0.917 115 R HN 0.264 nan 8.270 nan 0.000 0.462 116 R N 0.801 121.274 120.500 -0.045 0.000 2.629 116 R HA 0.180 4.522 4.340 0.004 0.000 0.277 116 R C -2.132 174.199 176.300 0.052 0.000 1.637 116 R CA -1.279 54.815 56.100 -0.010 0.000 1.663 116 R CB 1.292 31.554 30.300 -0.063 0.000 1.228 116 R HN 0.037 nan 8.270 nan 0.000 0.632 117 P HA -0.153 nan 4.420 nan 0.000 0.220 117 P C 0.142 177.485 177.300 0.071 0.000 1.148 117 P CA 1.145 64.299 63.100 0.091 0.000 0.803 117 P CB 0.397 32.152 31.700 0.092 0.000 0.782 118 D N -1.501 118.933 120.400 0.057 0.000 2.363 118 D HA -0.030 4.612 4.640 0.004 0.000 0.226 118 D C 1.453 177.763 176.300 0.016 0.000 1.020 118 D CA 0.231 54.247 54.000 0.026 0.000 0.892 118 D CB -0.592 40.218 40.800 0.016 0.000 0.900 118 D HN 0.176 nan 8.370 nan 0.000 0.531 119 F N 1.189 121.075 119.950 -0.106 0.000 2.293 119 F HA -0.039 4.491 4.527 0.004 0.000 0.297 119 F C 0.748 176.423 175.800 -0.208 0.000 1.089 119 F CA 0.485 58.404 58.000 -0.134 0.000 1.377 119 F CB 0.397 39.330 39.000 -0.111 0.000 1.051 119 F HN -0.341 nan 8.300 nan 0.000 0.511 120 V N 2.810 122.626 119.914 -0.162 0.000 2.408 120 V HA 0.154 4.276 4.120 0.004 0.000 0.267 120 V C 0.917 176.712 176.094 -0.499 0.000 1.047 120 V CA -0.193 61.870 62.300 -0.395 0.000 0.937 120 V CB 1.072 32.507 31.823 -0.646 0.000 0.999 120 V HN 0.224 nan 8.190 nan 0.000 0.472 121 R N 3.114 123.233 120.500 -0.635 0.000 2.193 121 R HA 0.345 4.687 4.340 0.004 0.000 0.213 121 R C 0.897 176.869 176.300 -0.546 0.000 1.055 121 R CA 0.706 56.343 56.100 -0.771 0.000 0.995 121 R CB 0.319 29.750 30.300 -1.449 0.000 0.893 121 R HN 0.856 nan 8.270 nan 0.000 0.459 122 G N 0.311 108.914 108.800 -0.328 0.000 2.361 122 G HA2 0.332 4.295 3.960 0.004 0.000 0.299 122 G HA3 0.332 4.295 3.960 0.004 0.000 0.299 122 G C -2.476 172.658 174.900 0.391 0.000 1.544 122 G CA -0.916 44.319 45.100 0.224 0.000 0.860 122 G HN -0.007 nan 8.290 nan 0.000 0.610 123 L N 1.058 122.665 121.223 0.640 0.000 2.404 123 L HA 0.903 5.245 4.340 0.004 0.000 0.272 123 L C 0.005 177.133 176.870 0.430 0.000 0.980 123 L CA -0.635 54.456 54.840 0.419 0.000 0.836 123 L CB 1.518 43.746 42.059 0.282 0.000 1.238 123 L HN 1.418 nan 8.230 nan 0.000 0.408 124 A N 5.709 128.688 122.820 0.265 0.000 2.288 124 A HA 0.831 5.153 4.320 0.004 0.000 0.320 124 A C -0.928 176.898 177.584 0.402 0.000 1.217 124 A CA -0.392 51.711 52.037 0.111 0.000 0.840 124 A CB 0.123 19.069 19.000 -0.091 0.000 1.179 124 A HN 0.822 nan 8.150 nan 0.000 0.504 125 F N 0.588 120.625 119.950 0.145 0.000 2.685 125 F HA 0.888 5.417 4.527 0.004 0.000 0.315 125 F C -0.756 175.229 175.800 0.308 0.000 1.126 125 F CA -1.349 56.771 58.000 0.201 0.000 0.950 125 F CB 1.772 40.854 39.000 0.137 0.000 1.360 125 F HN 0.687 nan 8.300 nan 0.000 0.469 126 M N 0.030 119.806 119.600 0.294 0.000 2.605 126 M HA 0.406 4.888 4.480 0.004 0.000 0.281 126 M C -1.379 175.013 176.300 0.153 0.000 1.166 126 M CA -0.671 54.728 55.300 0.164 0.000 0.875 126 M CB 2.227 34.908 32.600 0.136 0.000 1.732 126 M HN 0.787 nan 8.290 nan 0.000 0.504 127 E N 1.784 121.990 120.200 0.010 0.000 2.210 127 E HA -0.182 4.170 4.350 0.004 0.000 0.201 127 E C -1.350 175.208 176.600 -0.071 0.000 1.339 127 E CA 1.199 57.515 56.400 -0.141 0.000 0.699 127 E CB -1.740 27.812 29.700 -0.247 0.000 1.126 127 E HN 0.597 nan 8.360 nan 0.000 0.355 128 F N -1.237 118.727 119.950 0.024 0.000 2.408 128 F HA 0.651 5.180 4.527 0.003 0.000 0.325 128 F C 0.621 176.419 175.800 -0.002 0.000 1.082 128 F CA -1.482 56.571 58.000 0.089 0.000 1.032 128 F CB 0.664 39.921 39.000 0.429 0.000 1.259 128 F HN -0.138 nan 8.300 nan 0.000 0.503 129 I N 2.431 123.140 120.570 0.231 0.000 2.353 129 I HA 0.474 4.646 4.170 0.004 0.000 0.293 129 I C -0.156 176.151 176.117 0.316 0.000 0.992 129 I CA -0.598 60.681 61.300 -0.035 0.000 1.268 129 I CB 1.191 38.916 38.000 -0.459 0.000 1.387 129 I HN 0.876 nan 8.210 nan 0.000 0.478 130 R N 5.152 125.662 120.500 0.018 0.000 2.808 130 R HA 0.733 5.076 4.340 0.004 0.000 0.272 130 R C -3.075 173.051 176.300 -0.291 0.000 0.995 130 R CA -1.974 54.029 56.100 -0.162 0.000 0.917 130 R CB 0.760 30.894 30.300 -0.276 0.000 1.217 130 R HN 0.165 nan 8.270 nan 0.000 0.471 131 P HA 0.051 nan 4.420 nan 0.000 0.268 131 P C -0.943 176.161 177.300 -0.327 0.000 1.204 131 P CA 0.192 62.928 63.100 -0.608 0.000 0.768 131 P CB 0.489 31.627 31.700 -0.938 0.000 0.842 132 M N 5.925 125.430 119.600 -0.158 0.000 2.018 132 M HA 0.266 4.748 4.480 0.004 0.000 0.311 132 M C -1.829 174.506 176.300 0.058 0.000 0.928 132 M CA -1.917 53.330 55.300 -0.089 0.000 0.911 132 M CB 2.344 34.842 32.600 -0.169 0.000 1.447 132 M HN 0.180 nan 8.290 nan 0.000 0.407 133 P HA -0.091 nan 4.420 nan 0.000 0.218 133 P C 0.235 177.538 177.300 0.006 0.000 1.148 133 P CA 1.197 64.355 63.100 0.098 0.000 0.822 133 P CB 0.105 31.849 31.700 0.074 0.000 0.784 134 T N -7.058 107.482 114.554 -0.023 0.000 2.865 134 T HA 0.260 4.612 4.350 0.004 0.000 0.294 134 T C -0.014 174.659 174.700 -0.046 0.000 1.119 134 T CA -0.815 61.282 62.100 -0.005 0.000 1.007 134 T CB 0.235 69.136 68.868 0.055 0.000 1.225 134 T HN -0.104 nan 8.240 nan 0.000 0.515 135 W N 0.587 121.895 121.300 0.013 0.000 2.387 135 W HA -0.019 4.643 4.660 0.003 0.000 0.272 135 W C 2.502 179.044 176.519 0.039 0.000 1.224 135 W CA 0.603 57.966 57.345 0.031 0.000 1.210 135 W CB -0.236 29.230 29.460 0.010 0.000 1.125 135 W HN 0.610 nan 8.180 nan 0.000 0.572 136 Q N -0.204 119.699 119.800 0.172 0.000 2.364 136 Q HA -0.137 4.205 4.340 0.004 0.000 0.209 136 Q C 0.975 176.967 176.000 -0.013 0.000 0.977 136 Q CA 1.199 57.045 55.803 0.071 0.000 0.885 136 Q CB -0.450 28.311 28.738 0.037 0.000 0.941 136 Q HN 0.443 nan 8.270 nan 0.000 0.464 137 D N -0.944 119.430 120.400 -0.044 0.000 2.339 137 D HA -0.003 4.639 4.640 0.004 0.000 0.217 137 D C -0.313 175.888 176.300 -0.165 0.000 1.050 137 D CA 0.018 53.925 54.000 -0.155 0.000 0.856 137 D CB 0.086 40.785 40.800 -0.168 0.000 0.922 137 D HN 0.063 nan 8.370 nan 0.000 0.518 138 F N 2.707 122.527 119.950 -0.217 0.000 2.361 138 F HA 0.209 4.738 4.527 0.004 0.000 0.364 138 F C 0.440 176.203 175.800 -0.062 0.000 1.117 138 F CA -0.347 57.525 58.000 -0.212 0.000 1.071 138 F CB 0.049 38.887 39.000 -0.270 0.000 1.188 138 F HN 0.000 nan 8.300 nan 0.000 0.464 148 D N 0.446 120.690 120.400 -0.260 0.000 2.218 148 D HA -0.139 4.503 4.640 0.004 0.000 0.204 148 D C 1.405 177.638 176.300 -0.112 0.000 0.976 148 D CA 1.481 55.401 54.000 -0.134 0.000 0.853 148 D CB -0.024 40.750 40.800 -0.045 0.000 0.939 148 D HN 0.550 nan 8.370 nan 0.000 0.481 149 H N -0.910 118.151 119.070 -0.016 0.000 2.556 149 H HA 0.377 4.936 4.556 0.004 0.000 0.268 149 H C 0.436 175.757 175.328 -0.012 0.000 0.996 149 H CA 0.715 56.755 56.048 -0.014 0.000 1.157 149 H CB 0.213 29.966 29.762 -0.014 0.000 1.355 149 H HN 0.009 nan 8.280 nan 0.000 0.597 150 A N 1.589 124.267 122.820 -0.237 0.000 2.749 150 A HA 0.138 4.460 4.320 0.004 0.000 0.299 150 A C 1.327 178.851 177.584 -0.099 0.000 1.105 150 A CA -0.581 51.386 52.037 -0.118 0.000 0.987 150 A CB 0.207 19.134 19.000 -0.122 0.000 1.180 150 A HN 0.217 nan 8.150 nan 0.000 0.528 151 E N 0.506 120.666 120.200 -0.068 0.000 2.147 151 E HA -0.280 4.073 4.350 0.004 0.000 0.199 151 E C 2.061 178.626 176.600 -0.057 0.000 1.005 151 E CA 1.519 57.890 56.400 -0.048 0.000 0.810 151 E CB -0.268 29.408 29.700 -0.039 0.000 0.736 151 E HN 0.706 nan 8.360 nan 0.000 0.460 152 A N 1.488 124.275 122.820 -0.056 0.000 1.930 152 A HA 0.021 4.343 4.320 0.004 0.000 0.217 152 A C 2.456 179.990 177.584 -0.083 0.000 1.175 152 A CA 1.649 53.646 52.037 -0.067 0.000 0.627 152 A CB -0.426 18.545 19.000 -0.049 0.000 0.815 152 A HN 0.283 nan 8.150 nan 0.000 0.443 153 A N 0.036 122.799 122.820 -0.095 0.000 1.902 153 A HA -0.157 4.165 4.320 0.004 0.000 0.217 153 A C 2.216 179.822 177.584 0.037 0.000 1.181 153 A CA 1.520 53.484 52.037 -0.121 0.000 0.623 153 A CB -0.474 18.261 19.000 -0.442 0.000 0.818 153 A HN 0.537 nan 8.150 nan 0.000 0.443 154 R N -0.475 120.051 120.500 0.043 0.000 2.096 154 R HA -0.153 4.189 4.340 0.004 0.000 0.240 154 R C 2.446 178.719 176.300 -0.045 0.000 1.139 154 R CA 1.418 57.649 56.100 0.217 0.000 0.952 154 R CB -0.499 29.914 30.300 0.188 0.000 0.854 154 R HN 0.524 nan 8.270 nan 0.000 0.436 155 A N 0.421 123.165 122.820 -0.126 0.000 1.930 155 A HA -0.095 4.227 4.320 0.004 0.000 0.217 155 A C 2.346 179.779 177.584 -0.251 0.000 1.175 155 A CA 1.245 53.152 52.037 -0.217 0.000 0.627 155 A CB -0.429 18.470 19.000 -0.169 0.000 0.815 155 A HN 0.128 nan 8.150 nan 0.000 0.443 156 V N -1.321 118.437 119.914 -0.260 0.000 2.295 156 V HA -0.229 3.893 4.120 0.004 0.000 0.246 156 V C 2.288 177.864 176.094 -0.863 0.000 1.049 156 V CA 2.069 64.038 62.300 -0.551 0.000 1.024 156 V CB -0.887 30.588 31.823 -0.579 0.000 0.648 156 V HN 0.574 nan 8.190 nan 0.000 0.447 157 F N 0.314 119.936 119.950 -0.546 0.000 2.234 157 F HA -0.070 4.459 4.527 0.003 0.000 0.299 157 F C 2.519 178.285 175.800 -0.056 0.000 1.087 157 F CA 1.246 59.087 58.000 -0.266 0.000 1.340 157 F CB -0.455 38.568 39.000 0.038 0.000 1.031 157 F HN 0.005 nan 8.300 nan 0.000 0.500 158 R N 0.362 120.790 120.500 -0.120 0.000 2.091 158 R HA -0.174 4.168 4.340 0.004 0.000 0.238 158 R C 2.059 178.297 176.300 -0.104 0.000 1.136 158 R CA 1.543 57.486 56.100 -0.263 0.000 0.959 158 R CB -0.367 29.573 30.300 -0.600 0.000 0.856 158 R HN 0.269 nan 8.270 nan 0.000 0.437 159 K N -0.252 120.049 120.400 -0.164 0.000 2.057 159 K HA -0.087 4.235 4.320 0.004 0.000 0.206 159 K C 1.867 178.523 176.600 0.092 0.000 1.050 159 K CA 1.132 57.371 56.287 -0.079 0.000 0.935 159 K CB -0.129 32.286 32.500 -0.142 0.000 0.715 159 K HN 0.026 nan 8.250 nan 0.000 0.439 160 F N 1.457 121.381 119.950 -0.044 0.000 2.161 160 F HA -0.134 4.395 4.527 0.003 0.000 0.300 160 F C 1.864 177.697 175.800 0.056 0.000 1.089 160 F CA 1.251 59.239 58.000 -0.020 0.000 1.282 160 F CB -0.483 38.472 39.000 -0.074 0.000 1.010 160 F HN -0.046 nan 8.300 nan 0.000 0.485 161 R N -1.020 119.655 120.500 0.293 0.000 2.310 161 R HA 0.074 4.417 4.340 0.004 0.000 0.202 161 R C 0.207 176.597 176.300 0.151 0.000 0.933 161 R CA 0.238 56.478 56.100 0.234 0.000 1.054 161 R CB -0.227 30.246 30.300 0.288 0.000 0.985 161 R HN 0.008 nan 8.270 nan 0.000 0.489 162 T N 2.863 117.486 114.554 0.115 0.000 2.771 162 T HA 0.235 4.587 4.350 0.004 0.000 0.291 162 T C -2.443 172.295 174.700 0.064 0.000 0.954 162 T CA -1.664 60.477 62.100 0.069 0.000 1.045 162 T CB 1.625 70.512 68.868 0.031 0.000 0.917 162 T HN -0.145 nan 8.240 nan 0.000 0.484 163 P HA 0.151 nan 4.420 nan 0.000 0.264 163 P C 1.200 178.519 177.300 0.032 0.000 1.183 163 P CA 0.987 64.112 63.100 0.042 0.000 0.763 163 P CB 0.303 32.024 31.700 0.035 0.000 0.807 164 G N 2.812 111.628 108.800 0.028 0.000 2.990 164 G HA2 -0.375 3.588 3.960 0.004 0.000 0.225 164 G HA3 -0.375 3.588 3.960 0.004 0.000 0.225 164 G C 1.281 176.196 174.900 0.025 0.000 1.304 164 G CA 0.487 45.599 45.100 0.020 0.000 0.816 164 G HN 0.531 nan 8.290 nan 0.000 0.528 165 E N 0.649 120.868 120.200 0.031 0.000 2.051 165 E HA 0.026 4.379 4.350 0.004 0.000 0.192 165 E C 2.761 179.404 176.600 0.071 0.000 0.991 165 E CA 1.015 57.438 56.400 0.038 0.000 0.799 165 E CB -0.492 29.225 29.700 0.028 0.000 0.748 165 E HN 0.587 nan 8.360 nan 0.000 0.449 166 G N 1.159 110.015 108.800 0.093 0.000 2.418 166 G HA2 -0.284 3.678 3.960 0.004 0.000 0.217 166 G HA3 -0.284 3.678 3.960 0.004 0.000 0.217 166 G C 1.307 176.228 174.900 0.036 0.000 1.158 166 G CA 0.788 45.962 45.100 0.124 0.000 0.771 166 G HN 0.138 nan 8.290 nan 0.000 0.545 167 E N 0.793 121.004 120.200 0.018 0.000 2.058 167 E HA -0.010 4.342 4.350 0.004 0.000 0.194 167 E C 2.834 179.428 176.600 -0.009 0.000 0.997 167 E CA 1.301 57.696 56.400 -0.009 0.000 0.801 167 E CB -0.453 29.245 29.700 -0.004 0.000 0.746 167 E HN 0.363 nan 8.360 nan 0.000 0.450 168 A N 0.314 123.140 122.820 0.009 0.000 1.933 168 A HA -0.204 4.118 4.320 0.004 0.000 0.218 168 A C 2.168 179.761 177.584 0.014 0.000 1.175 168 A CA 1.702 53.744 52.037 0.009 0.000 0.628 168 A CB -0.436 18.572 19.000 0.013 0.000 0.814 168 A HN 0.178 nan 8.150 nan 0.000 0.444 169 M N -1.222 118.402 119.600 0.041 0.000 2.123 169 M HA 0.030 4.512 4.480 0.004 0.000 0.263 169 M C 2.034 178.339 176.300 0.008 0.000 1.069 169 M CA 1.456 56.799 55.300 0.072 0.000 1.133 169 M CB -0.324 32.405 32.600 0.215 0.000 1.356 169 M HN 0.376 nan 8.290 nan 0.000 0.415 170 I N -0.432 120.094 120.570 -0.074 0.000 2.556 170 I HA -0.131 4.041 4.170 0.004 0.000 0.251 170 I C 2.153 178.191 176.117 -0.131 0.000 1.105 170 I CA 0.553 61.754 61.300 -0.165 0.000 1.436 170 I CB -0.127 37.686 38.000 -0.312 0.000 1.139 170 I HN 0.199 nan 8.210 nan 0.000 0.438 171 L N 0.476 121.636 121.223 -0.105 0.000 2.027 171 L HA -0.140 4.202 4.340 0.004 0.000 0.206 171 L C 2.364 179.199 176.870 -0.058 0.000 1.074 171 L CA 1.614 56.400 54.840 -0.091 0.000 0.745 171 L CB -0.512 41.504 42.059 -0.071 0.000 0.898 171 L HN 0.247 nan 8.230 nan 0.000 0.433 172 E N 0.118 120.295 120.200 -0.037 0.000 2.057 172 E HA -0.024 4.328 4.350 0.004 0.000 0.190 172 E C 2.121 178.713 176.600 -0.014 0.000 0.969 172 E CA 0.898 57.286 56.400 -0.021 0.000 0.812 172 E CB -0.079 29.614 29.700 -0.012 0.000 0.777 172 E HN 0.390 nan 8.360 nan 0.000 0.455 173 A N 1.094 123.908 122.820 -0.010 0.000 2.218 173 A HA -0.019 4.303 4.320 0.004 0.000 0.209 173 A C 0.813 178.397 177.584 -0.000 0.000 1.168 173 A CA 0.277 52.314 52.037 0.000 0.000 0.804 173 A CB -0.154 18.853 19.000 0.011 0.000 0.834 173 A HN 0.285 nan 8.150 nan 0.000 0.482 174 N N -2.104 116.584 118.700 -0.020 0.000 2.735 174 N HA -0.246 4.496 4.740 0.004 0.000 0.248 174 N C 0.773 176.287 175.510 0.007 0.000 1.083 174 N CA 1.133 54.169 53.050 -0.024 0.000 0.703 174 N CB -1.485 37.002 38.487 -0.000 0.000 1.005 174 N HN 0.578 nan 8.380 nan 0.000 0.550 175 A N -0.841 121.989 122.820 0.016 0.000 2.019 175 A HA -0.074 4.249 4.320 0.004 0.000 0.219 175 A C 1.995 179.624 177.584 0.074 0.000 1.164 175 A CA 1.462 53.533 52.037 0.057 0.000 0.644 175 A CB -0.637 18.435 19.000 0.119 0.000 0.805 175 A HN 0.488 nan 8.150 nan 0.000 0.449 176 F N -0.254 119.646 119.950 -0.084 0.000 2.163 176 F HA -0.128 4.401 4.527 0.003 0.000 0.297 176 F C 2.325 178.118 175.800 -0.012 0.000 1.094 176 F CA 1.567 59.536 58.000 -0.052 0.000 1.290 176 F CB 0.156 39.038 39.000 -0.197 0.000 1.017 176 F HN 0.064 nan 8.300 nan 0.000 0.483 177 V N -0.338 119.690 119.914 0.190 0.000 2.379 177 V HA -0.204 3.918 4.120 0.004 0.000 0.245 177 V C 2.014 178.152 176.094 0.074 0.000 1.044 177 V CA 1.749 64.120 62.300 0.119 0.000 1.036 177 V CB -0.456 31.436 31.823 0.115 0.000 0.664 177 V HN 0.252 nan 8.190 nan 0.000 0.453 178 E N -0.282 119.957 120.200 0.064 0.000 2.318 178 E HA -0.000 4.352 4.350 0.004 0.000 0.193 178 E C 2.201 178.823 176.600 0.036 0.000 0.998 178 E CA 0.521 56.947 56.400 0.044 0.000 0.859 178 E CB 0.151 29.874 29.700 0.037 0.000 0.812 178 E HN 0.511 nan 8.360 nan 0.000 0.492 179 R N -0.356 120.169 120.500 0.041 0.000 2.197 179 R HA 0.181 4.523 4.340 0.004 0.000 0.188 179 R C 2.405 178.727 176.300 0.037 0.000 1.015 179 R CA 0.312 56.430 56.100 0.029 0.000 1.132 179 R CB -0.736 29.574 30.300 0.018 0.000 1.134 179 R HN -0.046 nan 8.270 nan 0.000 0.560 180 V N 2.782 122.712 119.914 0.027 0.000 2.358 180 V HA -0.186 3.937 4.120 0.004 0.000 0.246 180 V C 2.466 178.682 176.094 0.205 0.000 1.047 180 V CA 1.597 63.925 62.300 0.047 0.000 1.035 180 V CB -0.605 31.061 31.823 -0.260 0.000 0.658 180 V HN 0.082 nan 8.190 nan 0.000 0.452 181 L N 1.386 122.695 121.223 0.144 0.000 1.976 181 L HA -0.051 4.292 4.340 0.004 0.000 0.209 181 L C -0.148 176.692 176.870 -0.051 0.000 1.071 181 L CA 2.555 57.346 54.840 -0.083 0.000 0.746 181 L CB -1.941 39.935 42.059 -0.305 0.000 0.890 181 L HN 0.251 nan 8.230 nan 0.000 0.432 182 P HA -0.074 nan 4.420 nan 0.000 0.218 182 P C 1.552 178.891 177.300 0.065 0.000 1.149 182 P CA 1.722 64.826 63.100 0.007 0.000 0.817 182 P CB -0.434 31.272 31.700 0.010 0.000 0.785 183 G N -0.515 108.340 108.800 0.092 0.000 2.509 183 G HA2 -0.117 3.845 3.960 0.004 0.000 0.218 183 G HA3 -0.117 3.845 3.960 0.004 0.000 0.218 183 G C 1.391 176.387 174.900 0.160 0.000 1.124 183 G CA 0.731 45.894 45.100 0.106 0.000 0.776 183 G HN 0.420 nan 8.290 nan 0.000 0.547 184 G N -0.260 108.701 108.800 0.268 0.000 3.337 184 G HA2 0.460 4.422 3.960 0.004 0.000 0.246 184 G HA3 0.460 4.422 3.960 0.004 0.000 0.246 184 G C 0.033 175.120 174.900 0.311 0.000 1.131 184 G CA -0.369 44.942 45.100 0.350 0.000 0.773 184 G HN 0.334 nan 8.290 nan 0.000 0.544 185 I N 0.190 120.873 120.570 0.189 0.000 2.498 185 I HA 0.199 4.372 4.170 0.004 0.000 0.290 185 I C 1.153 177.303 176.117 0.055 0.000 1.032 185 I CA -0.827 60.536 61.300 0.105 0.000 1.073 185 I CB 2.511 40.545 38.000 0.057 0.000 1.251 185 I HN -0.190 nan 8.210 nan 0.000 0.426 186 V N 4.785 124.713 119.914 0.024 0.000 2.323 186 V HA -0.120 4.002 4.120 0.004 0.000 0.244 186 V C 1.406 177.498 176.094 -0.004 0.000 1.041 186 V CA 1.404 63.709 62.300 0.008 0.000 1.025 186 V CB -0.691 31.129 31.823 -0.006 0.000 0.656 186 V HN 0.812 nan 8.190 nan 0.000 0.451 187 R N 1.362 121.849 120.500 -0.021 0.000 2.583 187 R HA 0.296 4.638 4.340 0.004 0.000 0.268 187 R C 0.106 176.405 176.300 -0.002 0.000 1.101 187 R CA -0.618 55.472 56.100 -0.017 0.000 1.180 187 R CB 0.619 30.898 30.300 -0.034 0.000 1.128 187 R HN 0.052 nan 8.270 nan 0.000 0.568 188 K N 2.158 122.559 120.400 0.002 0.000 2.234 188 K HA 0.209 4.531 4.320 0.004 0.000 0.277 188 K C -0.325 176.284 176.600 0.015 0.000 1.038 188 K CA -0.503 55.790 56.287 0.011 0.000 0.888 188 K CB 0.785 33.292 32.500 0.011 0.000 1.091 188 K HN 0.514 nan 8.250 nan 0.000 0.467 189 L N 2.856 124.095 121.223 0.028 0.000 2.485 189 L HA 0.062 4.404 4.340 0.004 0.000 0.275 189 L C 1.275 178.170 176.870 0.042 0.000 1.207 189 L CA -0.161 54.707 54.840 0.046 0.000 0.855 189 L CB 0.310 42.422 42.059 0.087 0.000 1.114 189 L HN 0.756 nan 8.230 nan 0.000 0.485 190 G N 1.164 109.987 108.800 0.038 0.000 2.614 190 G HA2 -0.010 3.952 3.960 0.004 0.000 0.239 190 G HA3 -0.010 3.952 3.960 0.004 0.000 0.239 190 G C 0.487 175.411 174.900 0.040 0.000 1.240 190 G CA -0.458 44.661 45.100 0.031 0.000 0.842 190 G HN 0.762 nan 8.290 nan 0.000 0.584 191 D N 0.245 120.662 120.400 0.028 0.000 2.116 191 D HA -0.149 4.494 4.640 0.004 0.000 0.193 191 D C 2.467 178.779 176.300 0.021 0.000 0.998 191 D CA 1.573 55.587 54.000 0.025 0.000 0.836 191 D CB 0.053 40.861 40.800 0.013 0.000 0.951 191 D HN 0.687 nan 8.370 nan 0.000 0.449 192 E N 1.328 121.537 120.200 0.015 0.000 2.268 192 E HA -0.180 4.172 4.350 0.004 0.000 0.195 192 E C 1.415 178.028 176.600 0.022 0.000 0.995 192 E CA 0.892 57.295 56.400 0.005 0.000 0.836 192 E CB -0.459 29.243 29.700 0.003 0.000 0.763 192 E HN 0.436 nan 8.360 nan 0.000 0.491 193 E N -0.172 120.064 120.200 0.061 0.000 2.170 193 E HA -0.015 4.338 4.350 0.004 0.000 0.191 193 E C 1.913 178.630 176.600 0.196 0.000 0.981 193 E CA 0.844 57.325 56.400 0.135 0.000 0.830 193 E CB -0.127 29.639 29.700 0.110 0.000 0.775 193 E HN 0.149 nan 8.360 nan 0.000 0.470 194 M N 1.128 120.820 119.600 0.153 0.000 2.236 194 M HA 0.082 4.564 4.480 0.004 0.000 0.266 194 M C 2.067 178.428 176.300 0.101 0.000 1.070 194 M CA 1.137 56.565 55.300 0.214 0.000 1.137 194 M CB -0.145 32.539 32.600 0.140 0.000 1.378 194 M HN 0.048 nan 8.290 nan 0.000 0.426 195 A N 0.926 123.747 122.820 0.000 0.000 1.892 195 A HA -0.125 4.198 4.320 0.004 0.000 0.218 195 A C -0.358 177.130 177.584 -0.161 0.000 1.188 195 A CA 1.972 53.974 52.037 -0.059 0.000 0.631 195 A CB -2.332 16.630 19.000 -0.064 0.000 0.822 195 A HN 0.490 nan 8.150 nan 0.000 0.447 196 P HA -0.072 nan 4.420 nan 0.000 0.230 196 P C 0.531 177.521 177.300 -0.516 0.000 1.158 196 P CA 0.703 63.453 63.100 -0.583 0.000 0.769 196 P CB -0.141 30.890 31.700 -1.115 0.000 0.807 197 Y N -0.306 119.867 120.300 -0.211 0.000 2.373 197 Y HA -0.016 4.536 4.550 0.003 0.000 0.293 197 Y C 2.360 178.268 175.900 0.012 0.000 1.129 197 Y CA 0.970 59.044 58.100 -0.044 0.000 1.226 197 Y CB -0.465 38.011 38.460 0.027 0.000 1.000 197 Y HN -0.090 nan 8.280 nan 0.000 0.549 198 R N -0.890 119.677 120.500 0.111 0.000 2.112 198 R HA -0.045 4.297 4.340 0.004 0.000 0.216 198 R C 2.284 178.585 176.300 0.001 0.000 1.080 198 R CA 1.445 57.604 56.100 0.098 0.000 0.996 198 R CB -0.552 29.786 30.300 0.064 0.000 0.902 198 R HN 0.388 nan 8.270 nan 0.000 0.449 199 T N -0.458 114.040 114.554 -0.092 0.000 2.803 199 T HA -0.031 4.321 4.350 0.004 0.000 0.269 199 T C -1.046 173.518 174.700 -0.226 0.000 1.052 199 T CA 0.571 62.589 62.100 -0.137 0.000 1.136 199 T CB -1.083 67.698 68.868 -0.145 0.000 0.864 199 T HN 0.110 nan 8.240 nan 0.000 0.467 200 P HA 0.126 nan 4.420 nan 0.000 0.230 200 P C -0.166 176.662 177.300 -0.786 0.000 1.158 200 P CA 0.547 63.226 63.100 -0.701 0.000 0.769 200 P CB -0.207 30.834 31.700 -1.098 0.000 0.807 201 F N -0.597 119.301 119.950 -0.086 0.000 2.597 201 F HA 0.315 4.844 4.527 0.003 0.000 0.336 201 F C -1.553 174.204 175.800 -0.072 0.000 1.432 201 F CA -2.483 55.457 58.000 -0.100 0.000 1.120 201 F CB 0.506 39.445 39.000 -0.101 0.000 1.253 201 F HN -0.056 nan 8.300 nan 0.000 0.546 202 P HA -0.014 nan 4.420 nan 0.000 0.225 202 P C 0.426 177.741 177.300 0.025 0.000 1.156 202 P CA 1.024 64.138 63.100 0.024 0.000 0.787 202 P CB 0.351 32.043 31.700 -0.013 0.000 0.802 203 T N -5.880 108.692 114.554 0.029 0.000 2.906 203 T HA 0.462 4.814 4.350 0.004 0.000 0.295 203 T C -2.469 172.231 174.700 -0.000 0.000 1.075 203 T CA -2.300 59.806 62.100 0.009 0.000 1.005 203 T CB 2.148 71.015 68.868 -0.001 0.000 1.136 203 T HN -0.359 nan 8.240 nan 0.000 0.498 204 P HA -0.123 nan 4.420 nan 0.000 0.215 204 P C 1.554 178.827 177.300 -0.046 0.000 1.157 204 P CA 1.060 64.140 63.100 -0.034 0.000 0.874 204 P CB 0.136 31.820 31.700 -0.027 0.000 0.790 205 E N -0.428 119.753 120.200 -0.031 0.000 2.110 205 E HA -0.139 4.213 4.350 0.004 0.000 0.193 205 E C 2.090 178.660 176.600 -0.050 0.000 0.988 205 E CA 1.669 58.049 56.400 -0.034 0.000 0.804 205 E CB -0.928 28.762 29.700 -0.017 0.000 0.745 205 E HN 0.338 nan 8.360 nan 0.000 0.458 206 S N 0.287 115.971 115.700 -0.026 0.000 2.447 206 S HA -0.084 4.389 4.470 0.004 0.000 0.233 206 S C 1.756 176.352 174.600 -0.006 0.000 1.006 206 S CA 0.588 58.788 58.200 -0.001 0.000 0.957 206 S CB -0.162 63.071 63.200 0.055 0.000 0.773 206 S HN 0.139 nan 8.310 nan 0.000 0.507 207 R N 0.662 121.097 120.500 -0.109 0.000 2.310 207 R HA 0.288 4.630 4.340 0.004 0.000 0.202 207 R C 2.309 178.389 176.300 -0.365 0.000 0.933 207 R CA 0.076 55.976 56.100 -0.333 0.000 1.054 207 R CB -0.197 29.924 30.300 -0.298 0.000 0.985 207 R HN 0.459 nan 8.270 nan 0.000 0.489 208 R N 1.649 121.981 120.500 -0.280 0.000 2.113 208 R HA -0.137 4.205 4.340 0.004 0.000 0.244 208 R C -0.899 175.182 176.300 -0.365 0.000 1.142 208 R CA 1.737 57.686 56.100 -0.252 0.000 0.953 208 R CB -0.785 29.429 30.300 -0.144 0.000 0.860 208 R HN 0.115 nan 8.270 nan 0.000 0.438 209 P HA -0.055 nan 4.420 nan 0.000 0.221 209 P C 1.229 178.324 177.300 -0.341 0.000 1.150 209 P CA 0.806 63.525 63.100 -0.634 0.000 0.800 209 P CB 0.079 31.155 31.700 -1.040 0.000 0.787 210 V N -0.585 119.052 119.914 -0.461 0.000 2.548 210 V HA -0.143 3.979 4.120 0.004 0.000 0.249 210 V C 2.239 178.163 176.094 -0.283 0.000 1.055 210 V CA 1.208 63.273 62.300 -0.392 0.000 1.065 210 V CB -0.986 30.411 31.823 -0.710 0.000 0.681 210 V HN 0.067 nan 8.190 nan 0.000 0.462 211 L N 0.822 121.896 121.223 -0.249 0.000 2.209 211 L HA 0.183 4.525 4.340 0.004 0.000 0.207 211 L C 2.398 179.237 176.870 -0.052 0.000 1.094 211 L CA 1.993 56.738 54.840 -0.158 0.000 0.790 211 L CB -0.785 41.188 42.059 -0.144 0.000 0.932 211 L HN 0.168 nan 8.230 nan 0.000 0.447 212 A N -0.754 122.017 122.820 -0.080 0.000 1.902 212 A HA -0.189 4.133 4.320 0.004 0.000 0.217 212 A C 2.096 179.679 177.584 -0.002 0.000 1.181 212 A CA 1.699 53.704 52.037 -0.053 0.000 0.623 212 A CB -0.976 17.961 19.000 -0.106 0.000 0.818 212 A HN 0.419 nan 8.150 nan 0.000 0.443 213 F N 0.681 120.585 119.950 -0.077 0.000 2.069 213 F HA -0.071 4.459 4.527 0.004 0.000 0.298 213 F C -0.154 175.754 175.800 0.179 0.000 1.113 213 F CA 1.564 59.441 58.000 -0.205 0.000 1.214 213 F CB -1.377 37.433 39.000 -0.318 0.000 0.978 213 F HN 0.224 nan 8.300 nan 0.000 0.474 214 P HA -0.161 nan 4.420 nan 0.000 0.220 214 P C 1.249 178.839 177.300 0.484 0.000 1.148 214 P CA 1.529 65.043 63.100 0.691 0.000 0.803 214 P CB -0.224 31.930 31.700 0.758 0.000 0.782 215 R N -0.153 120.545 120.500 0.331 0.000 2.280 215 R HA -0.022 4.320 4.340 0.004 0.000 0.207 215 R C 1.863 178.302 176.300 0.231 0.000 1.043 215 R CA 0.672 56.918 56.100 0.244 0.000 1.006 215 R CB -0.188 30.211 30.300 0.165 0.000 0.885 215 R HN 0.242 nan 8.270 nan 0.000 0.467 216 E N 0.525 120.890 120.200 0.275 0.000 2.447 216 E HA 0.038 4.390 4.350 0.004 0.000 0.195 216 E C 0.281 177.177 176.600 0.493 0.000 1.028 216 E CA 0.096 56.666 56.400 0.285 0.000 0.876 216 E CB 0.233 29.974 29.700 0.069 0.000 0.885 216 E HN 0.296 nan 8.360 nan 0.000 0.500 217 L N 4.329 125.886 121.223 0.557 0.000 2.559 217 L HA 0.006 4.348 4.340 0.004 0.000 0.274 217 L C -1.882 175.064 176.870 0.126 0.000 1.205 217 L CA -0.951 54.095 54.840 0.342 0.000 0.907 217 L CB -0.030 42.123 42.059 0.158 0.000 1.153 217 L HN -0.192 nan 8.230 nan 0.000 0.490 218 P HA 0.236 nan 4.420 nan 0.000 0.260 218 P C -0.684 176.689 177.300 0.122 0.000 1.651 218 P CA 0.196 63.370 63.100 0.124 0.000 1.139 218 P CB 0.070 31.711 31.700 -0.098 0.000 1.756 219 I N 1.754 122.355 120.570 0.052 0.000 2.466 219 I HA 0.451 4.623 4.170 0.004 0.000 0.289 219 I C 0.570 176.618 176.117 -0.115 0.000 1.026 219 I CA -1.045 60.153 61.300 -0.171 0.000 1.078 219 I CB 1.931 39.525 38.000 -0.676 0.000 1.249 219 I HN 0.230 nan 8.210 nan 0.000 0.429 220 A N 4.653 127.409 122.820 -0.107 0.000 2.745 220 A HA -0.070 4.252 4.320 0.004 0.000 0.296 220 A C 1.374 178.802 177.584 -0.260 0.000 1.500 220 A CA 1.008 52.962 52.037 -0.138 0.000 0.766 220 A CB -1.927 17.049 19.000 -0.040 0.000 1.030 220 A HN 1.980 nan 8.150 nan 0.000 0.489 221 G N -2.168 106.244 108.800 -0.647 0.000 2.162 221 G HA2 -0.191 3.771 3.960 0.004 0.000 0.260 221 G HA3 -0.191 3.771 3.960 0.004 0.000 0.260 221 G C -0.234 174.480 174.900 -0.311 0.000 0.976 221 G CA 0.954 45.552 45.100 -0.837 0.000 0.655 221 G HN 1.434 nan 8.290 nan 0.000 0.533 222 E N 0.570 120.718 120.200 -0.087 0.000 2.314 222 E HA 0.425 4.777 4.350 0.004 0.000 0.272 222 E C -2.791 173.890 176.600 0.135 0.000 0.884 222 E CA -2.230 54.200 56.400 0.050 0.000 0.753 222 E CB 2.871 32.599 29.700 0.047 0.000 1.213 222 E HN 0.110 nan 8.360 nan 0.000 0.432 223 P HA 0.012 nan 4.420 nan 0.000 0.271 223 P C 0.042 177.460 177.300 0.196 0.000 1.216 223 P CA 0.122 63.319 63.100 0.163 0.000 0.776 223 P CB 1.252 33.060 31.700 0.180 0.000 0.881 224 A N 4.039 126.953 122.820 0.156 0.000 1.933 224 A HA -0.224 4.098 4.320 0.004 0.000 0.218 224 A C 1.714 179.445 177.584 0.245 0.000 1.175 224 A CA 2.126 54.258 52.037 0.158 0.000 0.628 224 A CB -1.237 17.822 19.000 0.098 0.000 0.814 224 A HN 0.612 nan 8.150 nan 0.000 0.444 225 D N 0.055 120.620 120.400 0.275 0.000 2.117 225 D HA -0.119 4.524 4.640 0.004 0.000 0.197 225 D C 1.683 178.285 176.300 0.503 0.000 0.987 225 D CA 1.658 55.886 54.000 0.380 0.000 0.829 225 D CB -1.063 39.991 40.800 0.423 0.000 0.961 225 D HN 0.241 nan 8.370 nan 0.000 0.460 226 V N -0.222 119.923 119.914 0.385 0.000 2.358 226 V HA -0.224 3.898 4.120 0.004 0.000 0.246 226 V C 2.361 178.561 176.094 0.177 0.000 1.047 226 V CA 1.377 63.789 62.300 0.186 0.000 1.035 226 V CB -0.949 30.903 31.823 0.049 0.000 0.658 226 V HN 0.117 nan 8.190 nan 0.000 0.452 227 Y N 1.213 121.579 120.300 0.109 0.000 2.128 227 Y HA -0.287 4.265 4.550 0.004 0.000 0.284 227 Y C 2.631 178.596 175.900 0.110 0.000 1.154 227 Y CA 2.328 60.474 58.100 0.077 0.000 1.149 227 Y CB -0.017 38.478 38.460 0.058 0.000 0.976 227 Y HN 0.326 nan 8.280 nan 0.000 0.505 228 E N -0.545 119.862 120.200 0.344 0.000 2.072 228 E HA -0.201 4.151 4.350 0.004 0.000 0.191 228 E C 2.334 179.078 176.600 0.239 0.000 0.985 228 E CA 0.841 57.404 56.400 0.270 0.000 0.801 228 E CB -0.305 29.541 29.700 0.244 0.000 0.750 228 E HN 0.558 nan 8.360 nan 0.000 0.452 229 A N 1.082 124.084 122.820 0.303 0.000 1.902 229 A HA -0.147 4.175 4.320 0.004 0.000 0.217 229 A C 2.141 179.893 177.584 0.279 0.000 1.181 229 A CA 1.060 53.318 52.037 0.368 0.000 0.623 229 A CB -0.513 18.811 19.000 0.539 0.000 0.818 229 A HN 0.140 nan 8.150 nan 0.000 0.443 230 L N -1.082 120.228 121.223 0.145 0.000 2.240 230 L HA -0.151 4.191 4.340 0.004 0.000 0.211 230 L C 2.769 179.720 176.870 0.136 0.000 1.106 230 L CA 0.831 55.744 54.840 0.121 0.000 0.793 230 L CB -0.531 41.524 42.059 -0.006 0.000 0.927 230 L HN 0.495 nan 8.230 nan 0.000 0.446 231 Q N -0.601 119.227 119.800 0.047 0.000 2.050 231 Q HA -0.215 4.127 4.340 0.004 0.000 0.202 231 Q C 2.487 178.558 176.000 0.118 0.000 0.980 231 Q CA 1.900 57.737 55.803 0.056 0.000 0.840 231 Q CB -0.162 28.616 28.738 0.067 0.000 0.898 231 Q HN 0.351 nan 8.270 nan 0.000 0.424 232 S N 0.169 115.954 115.700 0.142 0.000 2.356 232 S HA -0.180 4.293 4.470 0.004 0.000 0.223 232 S C 2.005 176.680 174.600 0.126 0.000 1.032 232 S CA 1.176 59.458 58.200 0.137 0.000 1.005 232 S CB -0.217 63.083 63.200 0.167 0.000 0.867 232 S HN 0.454 nan 8.310 nan 0.000 0.449 233 A N 1.010 123.931 122.820 0.168 0.000 1.933 233 A HA -0.131 4.191 4.320 0.004 0.000 0.218 233 A C 2.060 179.594 177.584 -0.083 0.000 1.175 233 A CA 1.546 53.650 52.037 0.111 0.000 0.628 233 A CB -1.042 18.096 19.000 0.231 0.000 0.814 233 A HN 0.740 nan 8.150 nan 0.000 0.444 234 H N -0.755 118.275 119.070 -0.066 0.000 2.428 234 H HA 0.035 4.593 4.556 0.004 0.000 0.296 234 H C 2.537 177.797 175.328 -0.112 0.000 1.062 234 H CA 1.222 57.173 56.048 -0.161 0.000 1.350 234 H CB -0.151 29.546 29.762 -0.108 0.000 1.403 234 H HN 0.539 nan 8.280 nan 0.000 0.533 235 A N 1.135 123.985 122.820 0.049 0.000 1.902 235 A HA -0.094 4.228 4.320 0.004 0.000 0.217 235 A C 2.693 180.258 177.584 -0.031 0.000 1.181 235 A CA 1.567 53.610 52.037 0.010 0.000 0.623 235 A CB -0.751 18.268 19.000 0.032 0.000 0.818 235 A HN 0.418 nan 8.150 nan 0.000 0.443 236 A N -0.452 122.354 122.820 -0.022 0.000 1.902 236 A HA -0.068 4.254 4.320 0.004 0.000 0.217 236 A C 2.145 179.678 177.584 -0.085 0.000 1.181 236 A CA 1.773 53.793 52.037 -0.028 0.000 0.623 236 A CB -0.671 18.338 19.000 0.016 0.000 0.818 236 A HN 0.713 nan 8.150 nan 0.000 0.443 237 L N -0.216 120.917 121.223 -0.149 0.000 2.042 237 L HA -0.083 4.260 4.340 0.004 0.000 0.210 237 L C 2.592 179.299 176.870 -0.271 0.000 1.076 237 L CA 2.244 56.938 54.840 -0.242 0.000 0.749 237 L CB -0.623 41.169 42.059 -0.445 0.000 0.893 237 L HN 0.330 nan 8.230 nan 0.000 0.432 238 A N -1.002 121.685 122.820 -0.221 0.000 2.067 238 A HA 0.130 4.452 4.320 0.004 0.000 0.219 238 A C 2.167 179.647 177.584 -0.174 0.000 1.158 238 A CA 1.238 53.146 52.037 -0.215 0.000 0.661 238 A CB -0.788 18.110 19.000 -0.170 0.000 0.801 238 A HN 0.532 nan 8.150 nan 0.000 0.452 239 A N -0.040 122.693 122.820 -0.144 0.000 2.348 239 A HA 0.416 4.738 4.320 0.004 0.000 0.224 239 A C 1.240 178.741 177.584 -0.139 0.000 1.227 239 A CA 0.603 52.571 52.037 -0.116 0.000 0.885 239 A CB -0.457 18.501 19.000 -0.071 0.000 0.933 239 A HN 0.651 nan 8.150 nan 0.000 0.506 240 S N -0.083 115.484 115.700 -0.222 0.000 2.617 240 S HA 0.392 4.864 4.470 0.004 0.000 0.269 240 S C 0.737 175.130 174.600 -0.345 0.000 1.292 240 S CA 0.281 58.295 58.200 -0.310 0.000 1.010 240 S CB 1.383 64.219 63.200 -0.608 0.000 0.944 240 S HN 0.703 nan 8.310 nan 0.000 0.536 241 S N -0.421 115.119 115.700 -0.267 0.000 2.629 241 S HA 0.218 4.690 4.470 0.004 0.000 0.236 241 S C 0.063 174.596 174.600 -0.111 0.000 1.010 241 S CA -0.774 57.325 58.200 -0.168 0.000 0.981 241 S CB -0.837 62.320 63.200 -0.071 0.000 0.919 241 S HN 0.821 nan 8.310 nan 0.000 0.514 242 Y N 0.938 121.236 120.300 -0.002 0.000 2.314 242 Y HA 0.745 5.297 4.550 0.003 0.000 0.334 242 Y C -3.050 172.894 175.900 0.073 0.000 1.266 242 Y CA -3.476 54.630 58.100 0.011 0.000 1.391 242 Y CB -1.054 37.404 38.460 -0.003 0.000 1.306 242 Y HN -0.103 nan 8.280 nan 0.000 0.558 243 P HA 0.232 nan 4.420 nan 0.000 0.271 243 P C -1.278 176.408 177.300 0.643 0.000 1.216 243 P CA -0.301 63.025 63.100 0.376 0.000 0.776 243 P CB 0.657 32.527 31.700 0.283 0.000 0.881 244 K N 1.721 122.436 120.400 0.525 0.000 2.426 244 K HA 0.667 4.989 4.320 0.004 0.000 0.251 244 K C -1.406 175.329 176.600 0.225 0.000 0.941 244 K CA -0.888 55.688 56.287 0.482 0.000 0.808 244 K CB 1.917 34.639 32.500 0.369 0.000 1.265 244 K HN 0.199 nan 8.250 nan 0.000 0.432 245 L N 3.494 124.678 121.223 -0.065 0.000 2.406 245 L HA 0.433 4.776 4.340 0.004 0.000 0.270 245 L C -1.920 174.638 176.870 -0.519 0.000 0.982 245 L CA -0.805 53.699 54.840 -0.560 0.000 0.843 245 L CB 1.453 42.661 42.059 -1.418 0.000 1.225 245 L HN 0.541 nan 8.230 nan 0.000 0.412 246 L N 5.276 126.145 121.223 -0.590 0.000 2.296 246 L HA 0.648 4.991 4.340 0.004 0.000 0.286 246 L C -1.268 175.239 176.870 -0.605 0.000 1.023 246 L CA 0.142 54.545 54.840 -0.729 0.000 0.812 246 L CB 0.955 42.634 42.059 -0.634 0.000 1.223 246 L HN 0.419 nan 8.230 nan 0.000 0.421 247 F N 2.810 122.585 119.950 -0.292 0.000 2.425 247 F HA 0.654 5.183 4.527 0.003 0.000 0.331 247 F C 0.755 176.457 175.800 -0.162 0.000 1.085 247 F CA -0.306 57.582 58.000 -0.188 0.000 1.028 247 F CB 2.014 40.933 39.000 -0.135 0.000 1.177 247 F HN 0.460 nan 8.300 nan 0.000 0.487 248 T N 1.156 115.733 114.554 0.037 0.000 2.893 248 T HA 0.700 5.053 4.350 0.004 0.000 0.293 248 T C -0.180 174.498 174.700 -0.038 0.000 1.027 248 T CA -0.544 61.548 62.100 -0.014 0.000 0.988 248 T CB 1.189 70.035 68.868 -0.036 0.000 1.043 248 T HN 0.836 nan 8.240 nan 0.000 0.461 249 G N 1.584 110.361 108.800 -0.039 0.000 2.521 249 G HA2 0.623 4.586 3.960 0.004 0.000 0.323 249 G HA3 0.623 4.586 3.960 0.004 0.000 0.323 249 G C -1.042 173.846 174.900 -0.020 0.000 1.211 249 G CA -0.367 44.711 45.100 -0.038 0.000 0.979 249 G HN 0.600 nan 8.290 nan 0.000 0.490 250 E N 0.393 120.591 120.200 -0.003 0.000 2.182 250 E HA 0.252 4.604 4.350 0.004 0.000 0.258 250 E C -1.889 174.706 176.600 -0.007 0.000 0.879 250 E CA -1.665 54.731 56.400 -0.007 0.000 0.754 250 E CB 2.891 32.585 29.700 -0.010 0.000 1.162 250 E HN 0.229 nan 8.360 nan 0.000 0.419 251 P HA 0.105 nan 4.420 nan 0.000 0.255 251 P C 0.690 177.999 177.300 0.015 0.000 1.248 251 P CA 0.438 63.531 63.100 -0.012 0.000 0.807 251 P CB 0.620 32.277 31.700 -0.072 0.000 1.150 252 G N 0.295 109.095 108.800 -0.000 0.000 2.645 252 G HA2 -0.057 3.906 3.960 0.004 0.000 0.239 252 G HA3 -0.057 3.906 3.960 0.004 0.000 0.239 252 G C 0.409 175.272 174.900 -0.062 0.000 1.331 252 G CA 0.035 45.112 45.100 -0.038 0.000 0.890 252 G HN 0.503 nan 8.290 nan 0.000 0.572 253 A N -2.605 120.096 122.820 -0.198 0.000 1.730 253 A HA 0.659 4.981 4.320 0.004 0.000 0.160 253 A C 2.143 179.249 177.584 -0.796 0.000 1.746 253 A CA 0.954 52.736 52.037 -0.425 0.000 1.283 253 A CB -0.367 18.408 19.000 -0.375 0.000 0.995 253 A HN 1.129 nan 8.150 nan 0.000 0.764 254 L N 0.669 121.421 121.223 -0.784 0.000 2.291 254 L HA 0.080 4.422 4.340 0.004 0.000 0.214 254 L C -0.387 176.122 176.870 -0.602 0.000 1.120 254 L CA 0.777 55.135 54.840 -0.804 0.000 0.799 254 L CB 0.290 41.966 42.059 -0.639 0.000 0.925 254 L HN 0.191 nan 8.230 nan 0.000 0.446 255 V N -0.266 119.396 119.914 -0.421 0.000 2.447 255 V HA 0.194 4.316 4.120 0.004 0.000 0.292 255 V C 0.111 176.139 176.094 -0.109 0.000 1.021 255 V CA -0.761 61.393 62.300 -0.244 0.000 0.850 255 V CB 1.610 33.269 31.823 -0.273 0.000 1.005 255 V HN 0.219 nan 8.190 nan 0.000 0.426 256 S N 5.271 120.954 115.700 -0.028 0.000 2.603 256 S HA 0.402 4.874 4.470 0.004 0.000 0.268 256 S C -1.672 172.957 174.600 0.047 0.000 1.317 256 S CA -1.018 57.191 58.200 0.014 0.000 1.012 256 S CB 1.395 64.613 63.200 0.029 0.000 0.926 256 S HN 0.470 nan 8.310 nan 0.000 0.539 257 P HA -0.116 nan 4.420 nan 0.000 0.216 257 P C 1.004 178.321 177.300 0.028 0.000 1.153 257 P CA 1.365 64.472 63.100 0.012 0.000 0.858 257 P CB 0.002 31.703 31.700 0.002 0.000 0.789 258 E N -1.447 118.784 120.200 0.052 0.000 2.047 258 E HA -0.154 4.198 4.350 0.004 0.000 0.191 258 E C 1.755 178.420 176.600 0.107 0.000 0.987 258 E CA 0.899 57.337 56.400 0.064 0.000 0.799 258 E CB -1.264 28.476 29.700 0.067 0.000 0.752 258 E HN 0.211 nan 8.360 nan 0.000 0.449 259 F N 1.216 121.164 119.950 -0.003 0.000 2.134 259 F HA -0.136 4.393 4.527 0.003 0.000 0.299 259 F C 2.074 177.930 175.800 0.093 0.000 1.097 259 F CA 1.355 59.368 58.000 0.022 0.000 1.264 259 F CB -0.545 38.426 39.000 -0.048 0.000 1.001 259 F HN 0.018 nan 8.300 nan 0.000 0.479 260 A N 0.166 122.946 122.820 -0.066 0.000 1.908 260 A HA -0.212 4.110 4.320 0.004 0.000 0.218 260 A C 2.162 179.699 177.584 -0.077 0.000 1.181 260 A CA 1.904 53.883 52.037 -0.095 0.000 0.627 260 A CB -0.894 18.088 19.000 -0.031 0.000 0.818 260 A HN 0.562 nan 8.150 nan 0.000 0.445 261 E N -0.516 119.651 120.200 -0.055 0.000 2.051 261 E HA -0.199 4.153 4.350 0.004 0.000 0.192 261 E C 2.374 178.937 176.600 -0.061 0.000 0.991 261 E CA 1.229 57.600 56.400 -0.048 0.000 0.799 261 E CB -0.199 29.485 29.700 -0.027 0.000 0.748 261 E HN 0.553 nan 8.360 nan 0.000 0.449 262 R N -0.085 120.376 120.500 -0.065 0.000 2.075 262 R HA -0.116 4.226 4.340 0.004 0.000 0.232 262 R C 2.288 178.519 176.300 -0.114 0.000 1.126 262 R CA 1.132 57.195 56.100 -0.062 0.000 0.963 262 R CB -0.424 29.877 30.300 0.002 0.000 0.858 262 R HN 0.151 nan 8.270 nan 0.000 0.435 263 F N 1.643 121.357 119.950 -0.393 0.000 2.075 263 F HA -0.193 4.337 4.527 0.004 0.000 0.297 263 F C 2.403 178.094 175.800 -0.181 0.000 1.113 263 F CA 1.537 59.315 58.000 -0.370 0.000 1.218 263 F CB -0.444 38.204 39.000 -0.588 0.000 0.984 263 F HN -0.001 nan 8.300 nan 0.000 0.472 264 A N 0.291 123.075 122.820 -0.059 0.000 1.908 264 A HA -0.137 4.185 4.320 0.004 0.000 0.218 264 A C 2.354 179.847 177.584 -0.152 0.000 1.181 264 A CA 1.951 53.932 52.037 -0.092 0.000 0.627 264 A CB -1.621 17.349 19.000 -0.051 0.000 0.818 264 A HN 0.502 nan 8.150 nan 0.000 0.445 265 A N 0.075 122.816 122.820 -0.131 0.000 2.070 265 A HA -0.029 4.293 4.320 0.004 0.000 0.220 265 A C 2.362 179.853 177.584 -0.155 0.000 1.159 265 A CA 2.005 53.971 52.037 -0.117 0.000 0.656 265 A CB -0.798 18.153 19.000 -0.082 0.000 0.800 265 A HN 1.056 nan 8.150 nan 0.000 0.453 266 S N -1.049 114.512 115.700 -0.231 0.000 2.522 266 S HA 0.233 4.705 4.470 0.004 0.000 0.227 266 S C 0.613 175.032 174.600 -0.302 0.000 0.986 266 S CA -0.030 58.014 58.200 -0.260 0.000 0.929 266 S CB -0.485 62.522 63.200 -0.322 0.000 0.769 266 S HN 0.376 nan 8.310 nan 0.000 0.529 267 L N 1.417 122.449 121.223 -0.319 0.000 2.331 267 L HA 0.541 4.884 4.340 0.004 0.000 0.268 267 L C 0.435 177.195 176.870 -0.183 0.000 1.015 267 L CA -0.913 53.756 54.840 -0.285 0.000 0.807 267 L CB 1.714 43.587 42.059 -0.311 0.000 1.293 267 L HN 0.171 nan 8.230 nan 0.000 0.451 268 T N -2.323 112.130 114.554 -0.168 0.000 2.902 268 T HA 0.439 4.791 4.350 0.004 0.000 0.283 268 T C 0.296 174.941 174.700 -0.092 0.000 1.009 268 T CA -0.606 61.423 62.100 -0.119 0.000 1.051 268 T CB 1.256 70.056 68.868 -0.114 0.000 0.999 268 T HN 0.647 nan 8.240 nan 0.000 0.474 269 R N -1.324 119.149 120.500 -0.045 0.000 3.525 269 R HA -0.145 4.198 4.340 0.004 0.000 0.276 269 R C -0.418 175.915 176.300 0.054 0.000 1.116 269 R CA 0.484 56.590 56.100 0.009 0.000 0.745 269 R CB -2.523 27.787 30.300 0.016 0.000 1.185 269 R HN 0.743 nan 8.270 nan 0.000 0.454 270 C N 0.896 120.206 119.300 0.018 0.000 2.281 270 C HA 0.771 5.233 4.460 0.004 0.000 0.323 270 C C 0.835 175.819 174.990 -0.010 0.000 1.270 270 C CA -0.075 58.966 59.018 0.037 0.000 1.559 270 C CB 0.254 28.010 27.740 0.025 0.000 2.239 270 C HN 0.535 nan 8.230 nan 0.000 0.488 271 A N 5.112 127.914 122.820 -0.030 0.000 2.286 271 A HA 0.765 5.087 4.320 0.004 0.000 0.286 271 A C -0.924 176.545 177.584 -0.192 0.000 1.097 271 A CA -0.477 51.501 52.037 -0.098 0.000 0.821 271 A CB 0.715 19.655 19.000 -0.099 0.000 1.076 271 A HN 0.991 nan 8.150 nan 0.000 0.490 272 L N 2.464 123.577 121.223 -0.184 0.000 2.349 272 L HA 0.567 4.909 4.340 0.004 0.000 0.278 272 L C -1.315 175.418 176.870 -0.228 0.000 0.996 272 L CA -0.397 54.312 54.840 -0.218 0.000 0.825 272 L CB 1.395 43.372 42.059 -0.136 0.000 1.243 272 L HN 0.500 nan 8.230 nan 0.000 0.412 273 I N 5.099 125.473 120.570 -0.326 0.000 2.362 273 I HA 0.427 4.599 4.170 0.004 0.000 0.289 273 I C 0.221 176.276 176.117 -0.103 0.000 0.994 273 I CA -0.424 60.731 61.300 -0.241 0.000 1.158 273 I CB 1.443 39.203 38.000 -0.401 0.000 1.315 273 I HN 0.571 nan 8.210 nan 0.000 0.451 274 R N 5.858 126.321 120.500 -0.062 0.000 2.207 274 R HA 0.420 4.762 4.340 0.004 0.000 0.334 274 R C 0.818 177.081 176.300 -0.063 0.000 1.013 274 R CA -0.376 55.693 56.100 -0.052 0.000 0.858 274 R CB 1.423 31.695 30.300 -0.047 0.000 1.094 274 R HN 0.578 nan 8.270 nan 0.000 0.457 275 L N 1.941 123.085 121.223 -0.132 0.000 2.416 275 L HA 0.217 4.559 4.340 0.004 0.000 0.216 275 L C 1.208 177.870 176.870 -0.345 0.000 1.098 275 L CA 0.587 55.221 54.840 -0.343 0.000 0.840 275 L CB -0.134 41.515 42.059 -0.683 0.000 0.981 275 L HN 1.005 nan 8.230 nan 0.000 0.462 276 G N 0.063 108.765 108.800 -0.163 0.000 2.512 276 G HA2 -0.147 3.815 3.960 0.004 0.000 0.210 276 G HA3 -0.147 3.815 3.960 0.004 0.000 0.210 276 G C -0.171 174.756 174.900 0.045 0.000 1.295 276 G CA -0.505 44.579 45.100 -0.027 0.000 0.934 276 G HN 0.358 nan 8.290 nan 0.000 0.554 277 A N 0.104 122.997 122.820 0.121 0.000 2.553 277 A HA 0.627 4.949 4.320 0.004 0.000 0.258 277 A C 1.084 178.809 177.584 0.234 0.000 1.069 277 A CA 1.890 54.000 52.037 0.121 0.000 0.767 277 A CB -0.525 18.521 19.000 0.077 0.000 0.997 277 A HN 2.585 nan 8.150 nan 0.000 0.512 278 G N 1.205 110.095 108.800 0.150 0.000 2.702 278 G HA2 0.499 4.461 3.960 0.004 0.000 0.296 278 G HA3 0.499 4.461 3.960 0.004 0.000 0.296 278 G C -0.450 174.496 174.900 0.076 0.000 1.463 278 G CA -0.624 44.578 45.100 0.170 0.000 0.890 278 G HN 0.579 nan 8.290 nan 0.000 0.534 279 L N -0.708 120.555 121.223 0.068 0.000 2.692 279 L HA 0.459 4.801 4.340 0.004 0.000 0.213 279 L C 1.811 178.690 176.870 0.015 0.000 1.546 279 L CA -0.381 54.490 54.840 0.050 0.000 2.855 279 L CB 0.006 42.117 42.059 0.085 0.000 2.652 279 L HN 0.679 nan 8.230 nan 0.000 0.901 280 H N -1.142 117.853 119.070 -0.126 0.000 2.406 280 H HA 0.114 4.672 4.556 0.004 0.000 0.304 280 H C 0.099 175.187 175.328 -0.401 0.000 1.042 280 H CA 0.692 56.533 56.048 -0.345 0.000 1.360 280 H CB 0.205 29.655 29.762 -0.521 0.000 1.448 280 H HN 0.221 nan 8.280 nan 0.000 0.553 281 Y N 1.971 122.223 120.300 -0.080 0.000 2.767 281 Y HA 0.158 4.710 4.550 0.003 0.000 0.354 281 Y C 1.154 176.983 175.900 -0.119 0.000 1.292 281 Y CA -0.253 57.748 58.100 -0.165 0.000 1.749 281 Y CB -0.351 38.049 38.460 -0.100 0.000 1.841 281 Y HN 0.181 nan 8.280 nan 0.000 0.454 282 L N -0.303 120.887 121.223 -0.056 0.000 2.129 282 L HA -0.303 4.039 4.340 0.004 0.000 0.212 282 L C 1.848 178.733 176.870 0.025 0.000 1.087 282 L CA 1.296 56.158 54.840 0.038 0.000 0.757 282 L CB -0.288 41.780 42.059 0.015 0.000 0.896 282 L HN 0.456 nan 8.230 nan 0.000 0.434 283 Q N -0.268 119.496 119.800 -0.059 0.000 2.181 283 Q HA -0.199 4.143 4.340 0.004 0.000 0.205 283 Q C 2.110 178.069 176.000 -0.067 0.000 0.980 283 Q CA 1.252 57.002 55.803 -0.089 0.000 0.862 283 Q CB -0.143 28.448 28.738 -0.245 0.000 0.905 283 Q HN 0.382 nan 8.270 nan 0.000 0.429 284 E N 0.309 120.479 120.200 -0.051 0.000 2.208 284 E HA -0.109 4.243 4.350 0.004 0.000 0.193 284 E C 0.856 177.399 176.600 -0.096 0.000 0.988 284 E CA 0.811 57.179 56.400 -0.052 0.000 0.828 284 E CB 0.105 29.798 29.700 -0.012 0.000 0.763 284 E HN 0.431 nan 8.360 nan 0.000 0.478 285 D N -0.687 119.615 120.400 -0.163 0.000 2.366 285 D HA -0.003 4.639 4.640 0.004 0.000 0.205 285 D C 0.603 176.518 176.300 -0.641 0.000 1.022 285 D CA 0.510 54.273 54.000 -0.396 0.000 0.868 285 D CB 0.375 40.878 40.800 -0.495 0.000 0.953 285 D HN 0.255 nan 8.370 nan 0.000 0.514 286 H N -0.687 118.362 119.070 -0.034 0.000 2.777 286 H HA 0.386 4.944 4.556 0.003 0.000 0.244 286 H C 1.334 176.631 175.328 -0.052 0.000 1.185 286 H CA -0.161 55.863 56.048 -0.040 0.000 0.945 286 H CB 0.669 30.398 29.762 -0.054 0.000 1.994 286 H HN -0.032 nan 8.280 nan 0.000 0.638 287 A N 0.950 123.782 122.820 0.020 0.000 1.892 287 A HA -0.212 4.110 4.320 0.004 0.000 0.218 287 A C 1.937 179.542 177.584 0.037 0.000 1.188 287 A CA 2.037 54.086 52.037 0.019 0.000 0.631 287 A CB -0.064 18.933 19.000 -0.004 0.000 0.822 287 A HN 0.200 nan 8.150 nan 0.000 0.447 288 D N -0.138 120.286 120.400 0.040 0.000 2.117 288 D HA -0.038 4.604 4.640 0.004 0.000 0.197 288 D C 2.273 178.612 176.300 0.065 0.000 0.987 288 D CA 1.568 55.597 54.000 0.049 0.000 0.829 288 D CB -0.534 40.293 40.800 0.044 0.000 0.961 288 D HN 0.437 nan 8.370 nan 0.000 0.460 289 A N 0.721 123.587 122.820 0.078 0.000 1.902 289 A HA -0.132 4.190 4.320 0.004 0.000 0.217 289 A C 2.391 180.017 177.584 0.069 0.000 1.181 289 A CA 0.918 53.007 52.037 0.087 0.000 0.623 289 A CB -0.697 18.362 19.000 0.099 0.000 0.818 289 A HN 0.178 nan 8.150 nan 0.000 0.443 290 I N -0.429 120.117 120.570 -0.040 0.000 2.202 290 I HA -0.182 3.991 4.170 0.004 0.000 0.242 290 I C 2.744 178.866 176.117 0.009 0.000 1.091 290 I CA 1.190 62.346 61.300 -0.240 0.000 1.368 290 I CB -0.655 37.111 38.000 -0.391 0.000 1.058 290 I HN 0.388 nan 8.210 nan 0.000 0.410 291 G N 0.679 109.521 108.800 0.070 0.000 2.421 291 G HA2 -0.206 3.756 3.960 0.004 0.000 0.216 291 G HA3 -0.206 3.756 3.960 0.004 0.000 0.216 291 G C 1.767 176.748 174.900 0.135 0.000 1.171 291 G CA 0.375 45.550 45.100 0.126 0.000 0.775 291 G HN 0.137 nan 8.290 nan 0.000 0.543 292 R N 0.846 121.415 120.500 0.114 0.000 2.081 292 R HA 0.007 4.349 4.340 0.004 0.000 0.235 292 R C 2.916 179.305 176.300 0.148 0.000 1.131 292 R CA 1.241 57.410 56.100 0.115 0.000 0.960 292 R CB -1.142 29.215 30.300 0.095 0.000 0.856 292 R HN 0.347 nan 8.270 nan 0.000 0.436 293 S N 0.566 116.380 115.700 0.191 0.000 2.345 293 S HA -0.077 4.395 4.470 0.004 0.000 0.220 293 S C 2.203 176.958 174.600 0.259 0.000 1.031 293 S CA 1.286 59.627 58.200 0.235 0.000 0.996 293 S CB -0.251 63.186 63.200 0.395 0.000 0.882 293 S HN 0.036 nan 8.310 nan 0.000 0.445 294 V N 2.118 122.210 119.914 0.297 0.000 2.287 294 V HA -0.221 3.901 4.120 0.004 0.000 0.248 294 V C 2.641 178.902 176.094 0.278 0.000 1.053 294 V CA 1.787 64.274 62.300 0.311 0.000 1.027 294 V CB -1.209 30.776 31.823 0.270 0.000 0.646 294 V HN 0.542 nan 8.190 nan 0.000 0.447 295 A N 0.382 123.318 122.820 0.194 0.000 1.902 295 A HA -0.076 4.246 4.320 0.004 0.000 0.217 295 A C 2.417 180.067 177.584 0.111 0.000 1.181 295 A CA 1.914 54.028 52.037 0.127 0.000 0.623 295 A CB -1.195 17.869 19.000 0.108 0.000 0.818 295 A HN 0.531 nan 8.150 nan 0.000 0.443 296 G N -1.552 107.333 108.800 0.142 0.000 2.421 296 G HA2 -0.283 3.680 3.960 0.004 0.000 0.216 296 G HA3 -0.283 3.680 3.960 0.004 0.000 0.216 296 G C 1.395 176.388 174.900 0.154 0.000 1.171 296 G CA 1.092 46.268 45.100 0.126 0.000 0.775 296 G HN 0.688 nan 8.290 nan 0.000 0.543 297 W N 1.317 122.607 121.300 -0.016 0.000 2.355 297 W HA -0.028 4.634 4.660 0.003 0.000 0.309 297 W C 2.357 178.819 176.519 -0.095 0.000 1.206 297 W CA 1.463 58.786 57.345 -0.036 0.000 1.284 297 W CB -0.291 29.156 29.460 -0.022 0.000 1.145 297 W HN 0.182 nan 8.180 nan 0.000 0.502 298 I N 0.741 121.220 120.570 -0.153 0.000 2.179 298 I HA -0.328 3.845 4.170 0.004 0.000 0.242 298 I C 2.633 178.593 176.117 -0.260 0.000 1.088 298 I CA 1.575 62.570 61.300 -0.508 0.000 1.357 298 I CB -1.135 36.557 38.000 -0.513 0.000 1.051 298 I HN 0.104 nan 8.210 nan 0.000 0.409 299 A N 0.911 123.665 122.820 -0.110 0.000 1.908 299 A HA -0.159 4.163 4.320 0.004 0.000 0.218 299 A C 2.430 179.978 177.584 -0.060 0.000 1.181 299 A CA 2.053 54.056 52.037 -0.057 0.000 0.627 299 A CB -1.447 17.547 19.000 -0.009 0.000 0.818 299 A HN 0.477 nan 8.150 nan 0.000 0.445 300 G N -0.123 108.639 108.800 -0.063 0.000 2.404 300 G HA2 -0.151 3.811 3.960 0.004 0.000 0.215 300 G HA3 -0.151 3.811 3.960 0.004 0.000 0.215 300 G C 1.538 176.382 174.900 -0.093 0.000 1.174 300 G CA 1.074 46.141 45.100 -0.054 0.000 0.780 300 G HN 0.470 nan 8.290 nan 0.000 0.537 301 I N 0.633 121.092 120.570 -0.185 0.000 2.179 301 I HA -0.131 4.041 4.170 0.004 0.000 0.242 301 I C 2.692 178.761 176.117 -0.080 0.000 1.088 301 I CA 1.092 62.290 61.300 -0.169 0.000 1.357 301 I CB -0.122 37.709 38.000 -0.281 0.000 1.051 301 I HN 0.096 nan 8.210 nan 0.000 0.409 302 E N 0.883 121.045 120.200 -0.064 0.000 2.204 302 E HA -0.166 4.187 4.350 0.004 0.000 0.194 302 E C 2.285 178.870 176.600 -0.026 0.000 0.989 302 E CA 1.243 57.630 56.400 -0.023 0.000 0.824 302 E CB -0.220 29.476 29.700 -0.008 0.000 0.756 302 E HN 0.518 nan 8.360 nan 0.000 0.477 303 A N 0.969 123.770 122.820 -0.032 0.000 1.969 303 A HA -0.021 4.301 4.320 0.004 0.000 0.218 303 A C 1.598 179.169 177.584 -0.021 0.000 1.169 303 A CA 0.780 52.804 52.037 -0.022 0.000 0.635 303 A CB 0.124 19.113 19.000 -0.018 0.000 0.810 303 A HN 0.057 nan 8.150 nan 0.000 0.445 304 V N 0.000 119.898 119.914 -0.027 0.000 2.409 304 V HA 0.000 4.122 4.120 0.004 0.000 0.244 304 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 304 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 304 V HN 0.000 nan 8.190 nan 0.000 0.556