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 2i0c_1_B DATA FIRST_RESID 4 DATA SEQUENCE RSLIVTTILE EPYVLFKKSD KPLYGNDRFE GYCIDLLREL STILGFTYEI DATA SEQUENCE RLVEDGKYGA QDDVNGQWNG MVRELIDHKA DLAVAPLAIT CVREKVIDFS DATA SEQUENCE KPFMTLGISI LYRKGTPIDS ADDLAKQTKI EYGAVEDGAT MTFFKKSKIS DATA SEQUENCE TYDKMWAFMS SRRQSVLVKS NEEGIQRVLT SDYAFLMEST TIEFVTQRNc DATA SEQUENCE NLTQIGGLID SKGYGVGTPM GSPYRDKITI AICQLQEEGK LHMMKEKWWR DATA SEQUENCE GNGcPS 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.342 176.300 0.070 0.000 0.893 4 R CA 0.000 56.135 56.100 0.058 0.000 0.921 4 R CB 0.000 30.331 30.300 0.051 0.000 0.687 5 S N 4.446 120.178 115.700 0.053 0.000 2.465 5 S HA 0.399 4.871 4.470 0.003 0.000 0.279 5 S C 0.193 174.818 174.600 0.041 0.000 1.201 5 S CA -0.600 57.636 58.200 0.061 0.000 1.053 5 S CB 0.313 63.534 63.200 0.034 0.000 0.953 5 S HN 0.355 nan 8.310 nan 0.000 0.488 6 L N 5.185 126.432 121.223 0.039 0.000 2.380 6 L HA 0.314 4.656 4.340 0.003 0.000 0.273 6 L C 0.032 176.902 176.870 -0.001 0.000 1.138 6 L CA -0.642 54.156 54.840 -0.070 0.000 0.832 6 L CB 0.290 42.169 42.059 -0.301 0.000 1.124 6 L HN 0.442 nan 8.230 nan 0.000 0.454 7 I N 3.864 124.413 120.570 -0.035 0.000 2.371 7 I HA 0.214 4.386 4.170 0.003 0.000 0.290 7 I C 0.199 176.288 176.117 -0.047 0.000 1.028 7 I CA -0.238 61.055 61.300 -0.011 0.000 1.345 7 I CB 1.357 39.346 38.000 -0.018 0.000 1.407 7 I HN 0.189 nan 8.210 nan 0.000 0.501 8 V N 5.571 125.474 119.914 -0.019 0.000 2.409 8 V HA 0.325 4.447 4.120 0.003 0.000 0.291 8 V C 0.308 176.348 176.094 -0.089 0.000 1.020 8 V CA -0.572 61.685 62.300 -0.073 0.000 0.848 8 V CB 1.922 33.701 31.823 -0.073 0.000 0.990 8 V HN 0.835 nan 8.190 nan 0.000 0.430 9 T N 3.616 118.101 114.554 -0.116 0.000 2.837 9 T HA 0.650 5.002 4.350 0.003 0.000 0.285 9 T C -0.202 174.394 174.700 -0.172 0.000 0.984 9 T CA 0.139 62.160 62.100 -0.131 0.000 1.049 9 T CB 1.367 70.167 68.868 -0.114 0.000 0.947 9 T HN 0.937 nan 8.240 nan 0.000 0.472 10 T N 3.315 117.736 114.554 -0.222 0.000 2.647 10 T HA 0.739 5.091 4.350 0.003 0.000 0.295 10 T C -1.745 172.775 174.700 -0.300 0.000 1.126 10 T CA -0.635 61.305 62.100 -0.268 0.000 1.040 10 T CB 1.109 69.778 68.868 -0.332 0.000 1.472 10 T HN 0.693 nan 8.240 nan 0.000 0.500 11 I N 0.832 121.202 120.570 -0.333 0.000 2.827 11 I HA 0.541 4.713 4.170 0.003 0.000 0.298 11 I C -1.508 174.437 176.117 -0.288 0.000 1.235 11 I CA -1.132 59.965 61.300 -0.337 0.000 1.021 11 I CB 1.830 39.517 38.000 -0.522 0.000 1.259 11 I HN 0.613 nan 8.210 nan 0.000 0.427 12 L N 5.481 126.567 121.223 -0.228 0.000 2.361 12 L HA 0.419 4.761 4.340 0.003 0.000 0.278 12 L C -0.689 176.133 176.870 -0.081 0.000 1.113 12 L CA 0.342 55.070 54.840 -0.186 0.000 0.849 12 L CB 0.490 42.464 42.059 -0.142 0.000 1.155 12 L HN 0.508 nan 8.230 nan 0.000 0.452 13 E N 2.666 122.835 120.200 -0.053 0.000 2.428 13 E HA 0.133 4.485 4.350 0.003 0.000 0.307 13 E C -1.053 175.567 176.600 0.033 0.000 0.902 13 E CA -0.422 56.016 56.400 0.062 0.000 0.799 13 E CB 1.134 30.924 29.700 0.150 0.000 1.351 13 E HN 0.482 nan 8.360 nan 0.000 0.392 14 E N 4.589 124.741 120.200 -0.080 0.000 2.392 14 E HA 0.172 4.524 4.350 0.003 0.000 0.264 14 E C -1.680 174.453 176.600 -0.779 0.000 1.024 14 E CA -1.632 54.541 56.400 -0.378 0.000 0.903 14 E CB 0.796 30.336 29.700 -0.267 0.000 0.963 14 E HN 0.273 nan 8.360 nan 0.000 0.432 15 P HA 0.071 nan 4.420 nan 0.000 0.259 15 P C -0.383 176.342 177.300 -0.959 0.000 1.530 15 P CA 0.161 62.559 63.100 -1.171 0.000 1.022 15 P CB 0.003 30.816 31.700 -1.479 0.000 1.514 16 Y N -0.305 119.701 120.300 -0.490 0.000 2.243 16 Y HA 0.057 4.610 4.550 0.004 0.000 0.293 16 Y C 1.276 176.947 175.900 -0.382 0.000 1.124 16 Y CA 0.670 58.575 58.100 -0.324 0.000 1.159 16 Y CB -0.077 38.282 38.460 -0.168 0.000 1.008 16 Y HN -0.259 nan 8.280 nan 0.000 0.527 17 V N 1.748 121.555 119.914 -0.178 0.000 2.655 17 V HA 0.458 4.580 4.120 0.003 0.000 0.301 17 V C -0.923 175.024 176.094 -0.245 0.000 1.082 17 V CA -0.976 61.169 62.300 -0.257 0.000 0.899 17 V CB 1.832 33.479 31.823 -0.294 0.000 1.014 17 V HN 0.153 nan 8.190 nan 0.000 0.429 18 L N 0.591 121.686 121.223 -0.212 0.000 2.568 18 L HA 0.778 5.120 4.340 0.003 0.000 0.257 18 L C -1.019 175.796 176.870 -0.092 0.000 1.024 18 L CA -0.907 53.835 54.840 -0.163 0.000 0.854 18 L CB 1.780 43.792 42.059 -0.077 0.000 1.460 18 L HN 0.354 nan 8.230 nan 0.000 0.409 19 F N 1.083 121.115 119.950 0.136 0.000 2.495 19 F HA 0.317 4.846 4.527 0.002 0.000 0.365 19 F C 0.928 176.759 175.800 0.052 0.000 1.090 19 F CA -0.011 58.032 58.000 0.073 0.000 1.235 19 F CB 0.798 39.817 39.000 0.032 0.000 1.119 19 F HN 0.476 nan 8.300 nan 0.000 0.562 20 K N 4.084 124.609 120.400 0.209 0.000 2.218 20 K HA 0.208 4.530 4.320 0.003 0.000 0.276 20 K C -0.543 176.133 176.600 0.127 0.000 1.022 20 K CA -0.579 55.798 56.287 0.150 0.000 0.946 20 K CB 0.654 33.221 32.500 0.112 0.000 1.000 20 K HN 0.577 nan 8.250 nan 0.000 0.468 21 K N 1.964 122.429 120.400 0.109 0.000 2.201 21 K HA 0.179 4.501 4.320 0.003 0.000 0.278 21 K C -0.638 175.994 176.600 0.054 0.000 1.027 21 K CA -0.370 55.963 56.287 0.077 0.000 0.909 21 K CB 1.471 34.017 32.500 0.076 0.000 1.062 21 K HN 0.767 nan 8.250 nan 0.000 0.465 22 S N 0.171 115.891 115.700 0.034 0.000 2.611 22 S HA 0.109 4.581 4.470 0.003 0.000 0.268 22 S C 0.074 174.681 174.600 0.011 0.000 1.156 22 S CA -0.795 57.419 58.200 0.024 0.000 0.817 22 S CB 1.190 64.404 63.200 0.024 0.000 1.122 22 S HN 0.733 nan 8.310 nan 0.000 0.466 23 D N 0.196 120.601 120.400 0.009 0.000 2.347 23 D HA 0.106 4.748 4.640 0.003 0.000 0.213 23 D C 0.139 176.438 176.300 -0.001 0.000 0.985 23 D CA 0.418 54.420 54.000 0.003 0.000 0.879 23 D CB 0.107 40.909 40.800 0.004 0.000 0.919 23 D HN 0.492 nan 8.370 nan 0.000 0.526 24 K N 0.857 121.257 120.400 0.000 0.000 2.385 24 K HA 0.410 4.732 4.320 0.003 0.000 0.248 24 K C -2.643 173.955 176.600 -0.004 0.000 0.955 24 K CA -2.113 54.173 56.287 -0.002 0.000 0.816 24 K CB 2.211 34.711 32.500 0.001 0.000 1.250 24 K HN -0.134 nan 8.250 nan 0.000 0.434 25 P HA -0.030 nan 4.420 nan 0.000 0.263 25 P C -0.923 176.385 177.300 0.014 0.000 1.175 25 P CA 0.471 63.569 63.100 -0.004 0.000 0.761 25 P CB 0.408 32.108 31.700 0.001 0.000 0.794 26 L N 3.202 124.431 121.223 0.010 0.000 2.342 26 L HA 0.518 4.860 4.340 0.003 0.000 0.271 26 L C -0.227 176.680 176.870 0.062 0.000 1.008 26 L CA -1.088 53.767 54.840 0.026 0.000 0.818 26 L CB 1.562 43.614 42.059 -0.011 0.000 1.296 26 L HN 0.350 nan 8.230 nan 0.000 0.427 27 Y N 1.002 121.267 120.300 -0.059 0.000 2.485 27 Y HA 0.694 5.246 4.550 0.004 0.000 0.345 27 Y C 0.569 176.436 175.900 -0.056 0.000 0.998 27 Y CA 0.377 58.443 58.100 -0.057 0.000 1.059 27 Y CB 1.871 40.309 38.460 -0.037 0.000 1.234 27 Y HN 0.778 nan 8.280 nan 0.000 0.461 28 G N 4.051 112.286 108.800 -0.942 0.000 2.569 28 G HA2 -0.374 3.588 3.960 0.003 0.000 0.259 28 G HA3 -0.374 3.588 3.960 0.003 0.000 0.259 28 G C 0.451 175.197 174.900 -0.257 0.000 1.263 28 G CA 0.313 45.032 45.100 -0.635 0.000 0.928 28 G HN 0.765 nan 8.290 nan 0.000 0.572 29 N N 0.657 119.308 118.700 -0.081 0.000 2.258 29 N HA -0.093 4.649 4.740 0.003 0.000 0.187 29 N C 1.627 177.170 175.510 0.056 0.000 1.012 29 N CA 1.588 54.696 53.050 0.095 0.000 0.870 29 N CB -0.466 38.075 38.487 0.090 0.000 0.977 29 N HN 0.619 nan 8.380 nan 0.000 0.434 30 D N 0.981 121.369 120.400 -0.020 0.000 2.311 30 D HA -0.139 4.503 4.640 0.003 0.000 0.212 30 D C 1.665 177.928 176.300 -0.062 0.000 0.972 30 D CA 0.589 54.585 54.000 -0.007 0.000 0.887 30 D CB 0.033 40.840 40.800 0.012 0.000 0.915 30 D HN 0.479 nan 8.370 nan 0.000 0.497 31 R N -0.993 119.373 120.500 -0.223 0.000 2.310 31 R HA 0.098 4.440 4.340 0.003 0.000 0.202 31 R C -0.236 175.865 176.300 -0.331 0.000 0.933 31 R CA 0.006 55.935 56.100 -0.285 0.000 1.054 31 R CB -0.227 29.843 30.300 -0.383 0.000 0.985 31 R HN 0.071 nan 8.270 nan 0.000 0.489 32 F N 1.355 121.334 119.950 0.048 0.000 2.538 32 F HA 0.415 4.944 4.527 0.003 0.000 0.325 32 F C 0.162 175.947 175.800 -0.025 0.000 1.066 32 F CA -1.126 56.849 58.000 -0.042 0.000 0.946 32 F CB 1.833 40.765 39.000 -0.113 0.000 1.199 32 F HN 0.065 nan 8.300 nan 0.000 0.473 33 E N 0.550 120.826 120.200 0.128 0.000 2.445 33 E HA 0.815 5.167 4.350 0.003 0.000 0.279 33 E C -0.809 175.612 176.600 -0.298 0.000 1.018 33 E CA -1.216 55.206 56.400 0.038 0.000 0.816 33 E CB 2.483 32.303 29.700 0.201 0.000 1.356 33 E HN 0.959 nan 8.360 nan 0.000 0.462 34 G N -0.200 108.143 108.800 -0.760 0.000 2.361 34 G HA2 -0.146 3.816 3.960 0.003 0.000 0.331 34 G HA3 -0.146 3.816 3.960 0.003 0.000 0.331 34 G C -0.561 173.465 174.900 -1.455 0.000 1.324 34 G CA -0.295 43.808 45.100 -1.661 0.000 0.984 34 G HN 0.673 nan 8.290 nan 0.000 0.586 35 Y N -0.115 119.218 120.300 -1.611 0.000 2.128 35 Y HA -0.147 4.405 4.550 0.003 0.000 0.284 35 Y C 3.045 178.751 175.900 -0.325 0.000 1.154 35 Y CA 3.206 60.845 58.100 -0.768 0.000 1.149 35 Y CB -0.339 37.973 38.460 -0.247 0.000 0.976 35 Y HN 0.576 nan 8.280 nan 0.000 0.505 36 C N 0.007 119.278 119.300 -0.048 0.000 2.435 36 C HA -0.117 4.345 4.460 0.003 0.000 0.279 36 C C 2.606 177.452 174.990 -0.240 0.000 1.321 36 C CA 0.411 59.358 59.018 -0.119 0.000 1.752 36 C CB -1.302 26.417 27.740 -0.034 0.000 1.959 36 C HN 0.599 nan 8.230 nan 0.000 0.500 37 I N 1.411 121.838 120.570 -0.240 0.000 2.202 37 I HA -0.122 4.050 4.170 0.003 0.000 0.242 37 I C 2.146 178.181 176.117 -0.137 0.000 1.091 37 I CA 1.685 62.891 61.300 -0.157 0.000 1.368 37 I CB -1.623 36.325 38.000 -0.086 0.000 1.058 37 I HN 0.287 nan 8.210 nan 0.000 0.410 38 D N 0.884 121.195 120.400 -0.148 0.000 2.104 38 D HA -0.179 4.463 4.640 0.003 0.000 0.194 38 D C 2.211 178.390 176.300 -0.202 0.000 0.994 38 D CA 0.987 54.930 54.000 -0.095 0.000 0.830 38 D CB -0.400 40.415 40.800 0.024 0.000 0.959 38 D HN 0.193 nan 8.370 nan 0.000 0.452 39 L N 0.608 121.615 121.223 -0.360 0.000 2.012 39 L HA -0.149 4.193 4.340 0.003 0.000 0.210 39 L C 2.100 178.817 176.870 -0.255 0.000 1.073 39 L CA 1.427 56.049 54.840 -0.363 0.000 0.748 39 L CB -0.785 40.948 42.059 -0.542 0.000 0.891 39 L HN 0.042 nan 8.230 nan 0.000 0.431 40 L N -0.160 120.904 121.223 -0.265 0.000 2.042 40 L HA -0.208 4.134 4.340 0.003 0.000 0.210 40 L C 2.717 179.400 176.870 -0.312 0.000 1.076 40 L CA 1.918 56.584 54.840 -0.290 0.000 0.749 40 L CB -0.893 40.949 42.059 -0.362 0.000 0.893 40 L HN 0.391 nan 8.230 nan 0.000 0.432 41 R N -0.768 119.614 120.500 -0.197 0.000 2.081 41 R HA -0.146 4.196 4.340 0.003 0.000 0.235 41 R C 2.104 178.331 176.300 -0.123 0.000 1.131 41 R CA 1.493 57.535 56.100 -0.097 0.000 0.960 41 R CB -0.092 30.203 30.300 -0.009 0.000 0.856 41 R HN 0.430 nan 8.270 nan 0.000 0.436 42 E N 0.719 120.849 120.200 -0.117 0.000 2.072 42 E HA -0.174 4.178 4.350 0.003 0.000 0.191 42 E C 2.157 178.696 176.600 -0.101 0.000 0.985 42 E CA 0.907 57.252 56.400 -0.091 0.000 0.801 42 E CB -0.190 29.465 29.700 -0.074 0.000 0.750 42 E HN 0.391 nan 8.360 nan 0.000 0.452 43 L N 1.301 122.461 121.223 -0.105 0.000 2.012 43 L HA -0.224 4.118 4.340 0.003 0.000 0.210 43 L C 2.748 179.480 176.870 -0.231 0.000 1.073 43 L CA 1.720 56.541 54.840 -0.032 0.000 0.748 43 L CB -0.703 41.419 42.059 0.106 0.000 0.891 43 L HN 0.163 nan 8.230 nan 0.000 0.431 44 S N -1.127 114.183 115.700 -0.650 0.000 2.382 44 S HA -0.203 4.269 4.470 0.003 0.000 0.228 44 S C 2.038 176.311 174.600 -0.545 0.000 1.027 44 S CA 1.546 58.963 58.200 -1.306 0.000 0.991 44 S CB -0.893 61.731 63.200 -0.960 0.000 0.823 44 S HN 0.598 nan 8.310 nan 0.000 0.469 45 T N -0.134 114.257 114.554 -0.272 0.000 2.985 45 T HA 0.207 4.559 4.350 0.003 0.000 0.266 45 T C 1.795 176.444 174.700 -0.084 0.000 1.076 45 T CA 0.697 62.712 62.100 -0.141 0.000 1.135 45 T CB -0.656 68.163 68.868 -0.081 0.000 0.890 45 T HN 0.444 nan 8.240 nan 0.000 0.480 46 I N 0.728 121.258 120.570 -0.067 0.000 2.193 46 I HA 0.015 4.187 4.170 0.003 0.000 0.240 46 I C 2.300 178.438 176.117 0.034 0.000 1.084 46 I CA 1.254 62.552 61.300 -0.003 0.000 1.365 46 I CB -0.166 37.848 38.000 0.024 0.000 1.064 46 I HN 0.216 nan 8.210 nan 0.000 0.410 47 L N 0.170 121.436 121.223 0.071 0.000 2.446 47 L HA 0.216 4.558 4.340 0.003 0.000 0.219 47 L C 1.293 178.273 176.870 0.184 0.000 1.116 47 L CA 0.502 55.459 54.840 0.194 0.000 0.844 47 L CB -0.487 41.823 42.059 0.419 0.000 0.970 47 L HN 0.491 nan 8.230 nan 0.000 0.457 48 G N 1.300 110.114 108.800 0.024 0.000 2.248 48 G HA2 -0.290 3.672 3.960 0.003 0.000 0.263 48 G HA3 -0.290 3.672 3.960 0.003 0.000 0.263 48 G C -0.066 174.904 174.900 0.118 0.000 1.082 48 G CA 0.230 45.345 45.100 0.024 0.000 0.863 48 G HN 0.355 nan 8.290 nan 0.000 0.495 49 F N -1.005 119.005 119.950 0.100 0.000 2.557 49 F HA 0.937 5.467 4.527 0.004 0.000 0.336 49 F C 0.288 176.168 175.800 0.135 0.000 1.058 49 F CA -1.192 56.869 58.000 0.102 0.000 0.988 49 F CB 1.089 40.127 39.000 0.065 0.000 1.275 49 F HN 0.046 nan 8.300 nan 0.000 0.488 50 T N 0.784 115.548 114.554 0.350 0.000 2.940 50 T HA 0.613 4.965 4.350 0.003 0.000 0.288 50 T C -1.555 173.348 174.700 0.338 0.000 1.033 50 T CA -0.408 61.798 62.100 0.176 0.000 1.033 50 T CB 1.287 70.185 68.868 0.050 0.000 1.079 50 T HN 0.702 nan 8.240 nan 0.000 0.496 51 Y N -0.785 119.607 120.300 0.153 0.000 2.609 51 Y HA 0.722 5.274 4.550 0.003 0.000 0.336 51 Y C -0.967 174.971 175.900 0.064 0.000 1.129 51 Y CA -1.367 56.810 58.100 0.130 0.000 1.040 51 Y CB 1.353 39.946 38.460 0.222 0.000 1.310 51 Y HN 0.591 nan 8.280 nan 0.000 0.460 52 E N 2.721 123.009 120.200 0.147 0.000 2.191 52 E HA 0.532 4.884 4.350 0.003 0.000 0.263 52 E C -1.645 175.044 176.600 0.149 0.000 0.881 52 E CA -0.713 55.737 56.400 0.083 0.000 0.757 52 E CB 1.249 30.970 29.700 0.034 0.000 1.147 52 E HN 0.747 nan 8.360 nan 0.000 0.414 53 I N 5.454 126.131 120.570 0.177 0.000 2.371 53 I HA 0.293 4.465 4.170 0.003 0.000 0.290 53 I C 0.162 176.318 176.117 0.065 0.000 1.028 53 I CA -0.296 61.067 61.300 0.106 0.000 1.345 53 I CB 0.615 38.689 38.000 0.123 0.000 1.407 53 I HN 0.488 nan 8.210 nan 0.000 0.501 54 R N 6.352 126.840 120.500 -0.020 0.000 2.628 54 R HA 0.640 4.982 4.340 0.003 0.000 0.288 54 R C -1.422 174.821 176.300 -0.095 0.000 0.980 54 R CA -0.981 55.111 56.100 -0.013 0.000 0.891 54 R CB 1.514 31.820 30.300 0.010 0.000 1.188 54 R HN 0.455 nan 8.270 nan 0.000 0.450 55 L N 2.479 123.656 121.223 -0.077 0.000 2.416 55 L HA 0.164 4.506 4.340 0.003 0.000 0.272 55 L C 0.613 177.433 176.870 -0.083 0.000 1.161 55 L CA -0.787 53.978 54.840 -0.126 0.000 0.845 55 L CB 1.389 43.419 42.059 -0.049 0.000 1.119 55 L HN 0.467 nan 8.230 nan 0.000 0.464 56 V N 4.658 124.501 119.914 -0.118 0.000 2.540 56 V HA -0.072 4.050 4.120 0.003 0.000 0.297 56 V C 1.374 177.438 176.094 -0.050 0.000 1.024 56 V CA 0.384 62.632 62.300 -0.088 0.000 1.105 56 V CB 0.670 32.422 31.823 -0.118 0.000 0.938 56 V HN 0.857 nan 8.190 nan 0.000 0.482 57 E N 3.013 123.199 120.200 -0.023 0.000 2.058 57 E HA -0.230 4.122 4.350 0.003 0.000 0.194 57 E C 1.496 178.096 176.600 0.000 0.000 0.997 57 E CA 1.808 58.207 56.400 -0.002 0.000 0.801 57 E CB -0.018 29.686 29.700 0.006 0.000 0.746 57 E HN 0.869 nan 8.360 nan 0.000 0.450 58 D N -0.732 119.666 120.400 -0.003 0.000 2.172 58 D HA -0.160 4.482 4.640 0.003 0.000 0.196 58 D C 1.394 177.693 176.300 -0.002 0.000 0.999 58 D CA 1.694 55.697 54.000 0.004 0.000 0.856 58 D CB -0.415 40.389 40.800 0.007 0.000 0.934 58 D HN 0.430 nan 8.370 nan 0.000 0.453 59 G N -0.375 108.406 108.800 -0.032 0.000 2.162 59 G HA2 -0.328 3.634 3.960 0.003 0.000 0.260 59 G HA3 -0.328 3.634 3.960 0.003 0.000 0.260 59 G C 0.313 175.175 174.900 -0.064 0.000 0.976 59 G CA 0.557 45.629 45.100 -0.048 0.000 0.655 59 G HN 0.379 nan 8.290 nan 0.000 0.533 60 K N -1.249 119.120 120.400 -0.052 0.000 2.156 60 K HA 0.590 4.912 4.320 0.003 0.000 0.250 60 K C 0.664 177.224 176.600 -0.066 0.000 0.955 60 K CA -0.943 55.348 56.287 0.007 0.000 0.855 60 K CB 1.169 33.715 32.500 0.077 0.000 1.101 60 K HN 0.035 nan 8.250 nan 0.000 0.434 61 Y N 0.474 120.809 120.300 0.057 0.000 2.153 61 Y HA 0.042 4.593 4.550 0.002 0.000 0.289 61 Y C 1.187 177.147 175.900 0.101 0.000 1.119 61 Y CA 1.186 59.320 58.100 0.057 0.000 1.116 61 Y CB 0.441 38.938 38.460 0.061 0.000 1.004 61 Y HN 0.815 nan 8.280 nan 0.000 0.501 62 G N -0.625 108.366 108.800 0.318 0.000 2.400 62 G HA2 0.456 4.418 3.960 0.003 0.000 0.199 62 G HA3 0.456 4.418 3.960 0.003 0.000 0.199 62 G C -1.519 173.642 174.900 0.436 0.000 1.383 62 G CA -0.533 44.779 45.100 0.353 0.000 1.117 62 G HN 0.431 nan 8.290 nan 0.000 0.621 63 A N 2.013 125.004 122.820 0.284 0.000 2.435 63 A HA 0.949 5.271 4.320 0.003 0.000 0.296 63 A C -0.190 177.122 177.584 -0.453 0.000 1.147 63 A CA -0.667 51.373 52.037 0.004 0.000 0.775 63 A CB 1.978 20.977 19.000 -0.002 0.000 1.340 63 A HN 0.989 nan 8.150 nan 0.000 0.427 64 Q N 0.698 119.925 119.800 -0.955 0.000 2.290 64 Q HA 0.384 4.726 4.340 0.003 0.000 0.259 64 Q C -1.350 174.348 176.000 -0.502 0.000 0.941 64 Q CA -0.677 54.430 55.803 -1.161 0.000 0.912 64 Q CB 0.943 28.787 28.738 -1.490 0.000 1.244 64 Q HN 0.684 nan 8.270 nan 0.000 0.441 65 D N 3.434 123.633 120.400 -0.336 0.000 2.256 65 D HA 0.044 4.686 4.640 0.003 0.000 0.250 65 D C -0.086 176.128 176.300 -0.143 0.000 1.093 65 D CA -0.108 53.790 54.000 -0.169 0.000 0.882 65 D CB 1.639 42.381 40.800 -0.097 0.000 1.185 65 D HN 0.551 nan 8.370 nan 0.000 0.437 66 D N 0.416 120.763 120.400 -0.089 0.000 2.178 66 D HA -0.150 4.492 4.640 0.003 0.000 0.202 66 D C 2.109 178.384 176.300 -0.041 0.000 0.974 66 D CA 0.731 54.694 54.000 -0.061 0.000 0.841 66 D CB -0.060 40.727 40.800 -0.023 0.000 0.953 66 D HN 0.327 nan 8.370 nan 0.000 0.478 67 V N 0.304 120.199 119.914 -0.032 0.000 2.594 67 V HA -0.161 3.961 4.120 0.003 0.000 0.253 67 V C 1.017 177.100 176.094 -0.019 0.000 1.069 67 V CA 1.967 64.256 62.300 -0.019 0.000 1.082 67 V CB -0.681 31.135 31.823 -0.012 0.000 0.680 67 V HN 0.297 nan 8.190 nan 0.000 0.469 68 N N -1.183 117.499 118.700 -0.029 0.000 2.036 68 N HA 0.288 5.030 4.740 0.003 0.000 0.228 68 N C 1.225 176.720 175.510 -0.025 0.000 1.368 68 N CA 0.423 53.462 53.050 -0.019 0.000 0.846 68 N CB 0.350 38.831 38.487 -0.010 0.000 1.145 68 N HN 0.879 nan 8.380 nan 0.000 0.502 69 G N 0.146 108.910 108.800 -0.059 0.000 2.168 69 G HA2 -0.332 3.630 3.960 0.003 0.000 0.257 69 G HA3 -0.332 3.630 3.960 0.003 0.000 0.257 69 G C -0.544 174.311 174.900 -0.076 0.000 0.997 69 G CA 0.515 45.570 45.100 -0.075 0.000 0.708 69 G HN 0.526 nan 8.290 nan 0.000 0.520 70 Q N -1.320 118.429 119.800 -0.084 0.000 2.245 70 Q HA 0.553 4.895 4.340 0.003 0.000 0.256 70 Q C -0.095 175.859 176.000 -0.078 0.000 0.942 70 Q CA -0.883 54.918 55.803 -0.004 0.000 0.896 70 Q CB 1.122 29.879 28.738 0.033 0.000 1.272 70 Q HN 0.387 nan 8.270 nan 0.000 0.442 71 W N 1.790 123.093 121.300 0.006 0.000 2.213 71 W HA 0.283 4.948 4.660 0.008 0.000 0.356 71 W C 0.646 177.170 176.519 0.008 0.000 1.273 71 W CA -0.192 57.159 57.345 0.009 0.000 1.391 71 W CB 0.536 29.996 29.460 0.000 0.000 1.187 71 W HN 0.677 nan 8.180 nan 0.000 0.649 72 N N -0.449 118.423 118.700 0.286 0.000 3.038 72 N HA 0.737 5.479 4.740 0.003 0.000 0.307 72 N C 0.292 175.902 175.510 0.166 0.000 1.441 72 N CA -0.452 52.697 53.050 0.166 0.000 0.772 72 N CB 1.347 39.896 38.487 0.102 0.000 1.651 72 N HN 0.659 nan 8.380 nan 0.000 0.593 73 G N 0.326 109.182 108.800 0.093 0.000 2.552 73 G HA2 -0.344 3.618 3.960 0.003 0.000 0.265 73 G HA3 -0.344 3.618 3.960 0.003 0.000 0.265 73 G C 0.560 175.470 174.900 0.017 0.000 1.234 73 G CA 0.557 45.689 45.100 0.054 0.000 0.944 73 G HN 0.627 nan 8.290 nan 0.000 0.568 74 M N -0.447 119.147 119.600 -0.011 0.000 2.132 74 M HA -0.091 4.391 4.480 0.003 0.000 0.263 74 M C 2.848 179.108 176.300 -0.067 0.000 1.065 74 M CA 2.151 57.418 55.300 -0.054 0.000 1.122 74 M CB -0.575 31.981 32.600 -0.073 0.000 1.365 74 M HN 0.424 nan 8.290 nan 0.000 0.411 75 V N 0.267 120.159 119.914 -0.036 0.000 2.252 75 V HA -0.314 3.808 4.120 0.003 0.000 0.249 75 V C 2.357 178.356 176.094 -0.157 0.000 1.056 75 V CA 2.260 64.471 62.300 -0.149 0.000 1.022 75 V CB -0.903 30.826 31.823 -0.158 0.000 0.641 75 V HN 0.435 nan 8.190 nan 0.000 0.445 76 R N 0.408 120.900 120.500 -0.013 0.000 2.127 76 R HA -0.153 4.189 4.340 0.003 0.000 0.238 76 R C 2.132 178.397 176.300 -0.058 0.000 1.134 76 R CA 1.477 57.578 56.100 0.001 0.000 0.975 76 R CB -0.549 29.811 30.300 0.101 0.000 0.865 76 R HN 0.538 nan 8.270 nan 0.000 0.447 77 E N 0.299 120.462 120.200 -0.061 0.000 2.110 77 E HA -0.167 4.185 4.350 0.003 0.000 0.193 77 E C 1.997 178.522 176.600 -0.124 0.000 0.988 77 E CA 1.346 57.701 56.400 -0.075 0.000 0.804 77 E CB -0.195 29.464 29.700 -0.069 0.000 0.745 77 E HN 0.415 nan 8.360 nan 0.000 0.458 78 L N 0.143 121.260 121.223 -0.176 0.000 2.131 78 L HA -0.049 4.293 4.340 0.003 0.000 0.206 78 L C 2.538 179.192 176.870 -0.361 0.000 1.087 78 L CA 0.442 55.135 54.840 -0.245 0.000 0.767 78 L CB -0.346 41.552 42.059 -0.268 0.000 0.917 78 L HN 0.041 nan 8.230 nan 0.000 0.441 79 I N 0.392 120.769 120.570 -0.321 0.000 2.151 79 I HA -0.339 3.833 4.170 0.003 0.000 0.243 79 I C 1.543 177.460 176.117 -0.332 0.000 1.080 79 I CA 1.453 62.556 61.300 -0.329 0.000 1.339 79 I CB -0.294 37.561 38.000 -0.241 0.000 1.039 79 I HN 0.281 nan 8.210 nan 0.000 0.409 80 D N -0.750 119.530 120.400 -0.201 0.000 2.349 80 D HA -0.041 4.601 4.640 0.003 0.000 0.224 80 D C 0.352 176.640 176.300 -0.020 0.000 1.029 80 D CA 0.430 54.379 54.000 -0.086 0.000 0.879 80 D CB -0.119 40.666 40.800 -0.024 0.000 0.906 80 D HN 0.316 nan 8.370 nan 0.000 0.528 81 H N -0.892 118.149 119.070 -0.048 0.000 2.862 81 H HA -0.149 4.409 4.556 0.004 0.000 0.290 81 H C 0.808 176.113 175.328 -0.039 0.000 1.211 81 H CA 0.784 56.804 56.048 -0.046 0.000 1.140 81 H CB -1.491 28.250 29.762 -0.034 0.000 1.341 81 H HN 0.346 nan 8.280 nan 0.000 0.392 82 K N -0.249 120.164 120.400 0.021 0.000 2.393 82 K HA 0.431 4.753 4.320 0.003 0.000 0.193 82 K C 0.954 177.545 176.600 -0.015 0.000 1.026 82 K CA 0.779 57.071 56.287 0.008 0.000 1.064 82 K CB 0.911 33.407 32.500 -0.006 0.000 0.833 82 K HN 0.298 nan 8.250 nan 0.000 0.521 83 A N 0.556 123.355 122.820 -0.035 0.000 2.498 83 A HA 0.322 4.644 4.320 0.003 0.000 0.298 83 A C -0.849 176.698 177.584 -0.062 0.000 1.075 83 A CA -0.718 51.285 52.037 -0.057 0.000 0.714 83 A CB 1.347 20.297 19.000 -0.084 0.000 1.299 83 A HN -0.010 nan 8.150 nan 0.000 0.407 84 D N -0.130 120.216 120.400 -0.090 0.000 2.216 84 D HA 0.278 4.920 4.640 0.003 0.000 0.208 84 D C 0.074 176.270 176.300 -0.173 0.000 0.960 84 D CA 1.189 55.113 54.000 -0.127 0.000 0.861 84 D CB 0.066 40.740 40.800 -0.209 0.000 0.985 84 D HN 0.447 nan 8.370 nan 0.000 0.493 85 L N -0.757 120.355 121.223 -0.186 0.000 2.479 85 L HA 0.732 5.074 4.340 0.003 0.000 0.255 85 L C -1.433 175.347 176.870 -0.151 0.000 1.026 85 L CA -1.420 53.309 54.840 -0.186 0.000 0.842 85 L CB 2.227 44.144 42.059 -0.237 0.000 1.444 85 L HN -0.256 nan 8.230 nan 0.000 0.409 86 A N 1.245 123.989 122.820 -0.127 0.000 2.340 86 A HA 0.781 5.103 4.320 0.003 0.000 0.297 86 A C -1.143 176.408 177.584 -0.055 0.000 1.195 86 A CA -0.465 51.509 52.037 -0.104 0.000 0.769 86 A CB 1.297 20.236 19.000 -0.102 0.000 1.163 86 A HN 0.340 nan 8.150 nan 0.000 0.472 87 V N 1.851 121.717 119.914 -0.081 0.000 2.326 87 V HA 0.822 4.944 4.120 0.003 0.000 0.281 87 V C 0.266 176.314 176.094 -0.076 0.000 1.015 87 V CA 0.386 62.652 62.300 -0.056 0.000 0.823 87 V CB 0.478 32.218 31.823 -0.138 0.000 1.009 87 V HN 1.557 nan 8.190 nan 0.000 0.436 88 A N 6.335 129.155 122.820 -0.001 0.000 2.567 88 A HA 0.809 5.131 4.320 0.003 0.000 0.291 88 A C -3.086 174.391 177.584 -0.177 0.000 1.048 88 A CA -0.981 51.000 52.037 -0.094 0.000 0.661 88 A CB 1.607 20.543 19.000 -0.108 0.000 1.288 88 A HN 0.447 nan 8.150 nan 0.000 0.424 89 P HA 0.282 nan 4.420 nan 0.000 0.235 89 P C -0.742 176.115 177.300 -0.738 0.000 1.765 89 P CA 0.176 62.468 63.100 -1.347 0.000 1.034 89 P CB -0.392 30.263 31.700 -1.741 0.000 1.984 90 L N 1.817 122.882 121.223 -0.264 0.000 2.257 90 L HA 0.539 4.881 4.340 0.003 0.000 0.290 90 L C 0.119 177.078 176.870 0.149 0.000 1.044 90 L CA -0.867 54.027 54.840 0.089 0.000 0.810 90 L CB 0.677 42.874 42.059 0.230 0.000 1.193 90 L HN 0.144 nan 8.230 nan 0.000 0.425 91 A N 6.317 129.212 122.820 0.125 0.000 2.492 91 A HA 0.340 4.662 4.320 0.003 0.000 0.254 91 A C 0.175 177.610 177.584 -0.247 0.000 1.091 91 A CA -0.212 51.834 52.037 0.017 0.000 0.768 91 A CB -0.422 18.558 19.000 -0.033 0.000 1.028 91 A HN 0.739 nan 8.150 nan 0.000 0.498 92 I N 3.417 123.659 120.570 -0.548 0.000 2.436 92 I HA 0.207 4.379 4.170 0.003 0.000 0.289 92 I C 0.800 176.604 176.117 -0.523 0.000 1.083 92 I CA 0.492 61.147 61.300 -1.076 0.000 1.372 92 I CB 0.373 37.820 38.000 -0.922 0.000 1.408 92 I HN 0.790 nan 8.210 nan 0.000 0.516 93 T N 1.182 115.522 114.554 -0.356 0.000 2.906 93 T HA 0.254 4.606 4.350 0.003 0.000 0.295 93 T C 0.875 175.549 174.700 -0.043 0.000 1.075 93 T CA -0.858 61.163 62.100 -0.132 0.000 1.005 93 T CB 1.489 70.340 68.868 -0.029 0.000 1.136 93 T HN 0.539 nan 8.240 nan 0.000 0.498 94 C N 1.245 120.532 119.300 -0.022 0.000 2.413 94 C HA -0.098 4.364 4.460 0.003 0.000 0.276 94 C C 2.989 178.022 174.990 0.071 0.000 1.236 94 C CA 1.136 60.163 59.018 0.014 0.000 1.735 94 C CB -1.546 26.191 27.740 -0.006 0.000 2.031 94 C HN 0.877 nan 8.230 nan 0.000 0.474 95 V N 0.424 120.401 119.914 0.104 0.000 2.490 95 V HA -0.168 3.954 4.120 0.003 0.000 0.250 95 V C 2.242 178.505 176.094 0.280 0.000 1.061 95 V CA 1.961 64.384 62.300 0.206 0.000 1.064 95 V CB -0.811 31.147 31.823 0.226 0.000 0.670 95 V HN 0.511 nan 8.190 nan 0.000 0.461 96 R N 0.252 120.885 120.500 0.222 0.000 2.127 96 R HA 0.056 4.398 4.340 0.003 0.000 0.217 96 R C 2.308 178.667 176.300 0.097 0.000 1.074 96 R CA 1.261 57.413 56.100 0.086 0.000 0.991 96 R CB -0.300 30.158 30.300 0.264 0.000 0.895 96 R HN 0.594 nan 8.270 nan 0.000 0.450 97 E N 0.529 120.856 120.200 0.211 0.000 2.401 97 E HA -0.142 4.210 4.350 0.003 0.000 0.199 97 E C 1.320 177.949 176.600 0.048 0.000 1.023 97 E CA 0.688 57.194 56.400 0.177 0.000 0.859 97 E CB 0.223 30.014 29.700 0.151 0.000 0.780 97 E HN 0.052 nan 8.360 nan 0.000 0.523 98 K N -0.154 120.265 120.400 0.031 0.000 2.296 98 K HA -0.040 4.282 4.320 0.003 0.000 0.200 98 K C 1.874 178.442 176.600 -0.055 0.000 1.048 98 K CA 0.788 57.083 56.287 0.014 0.000 0.966 98 K CB 0.297 32.838 32.500 0.069 0.000 0.754 98 K HN 0.220 nan 8.250 nan 0.000 0.466 99 V N -2.290 117.521 119.914 -0.171 0.000 3.562 99 V HA 0.358 4.480 4.120 0.003 0.000 0.270 99 V C 0.801 176.698 176.094 -0.329 0.000 1.418 99 V CA -0.404 61.727 62.300 -0.283 0.000 1.033 99 V CB -0.403 31.104 31.823 -0.527 0.000 0.820 99 V HN 0.098 nan 8.190 nan 0.000 0.441 100 I N -3.040 117.333 120.570 -0.329 0.000 3.264 100 I HA 0.802 4.974 4.170 0.003 0.000 0.315 100 I C -1.600 174.322 176.117 -0.325 0.000 1.154 100 I CA -0.791 60.283 61.300 -0.377 0.000 0.962 100 I CB 2.203 39.875 38.000 -0.547 0.000 1.265 100 I HN -0.211 nan 8.210 nan 0.000 0.463 101 D N 1.225 121.409 120.400 -0.360 0.000 2.342 101 D HA 0.625 5.267 4.640 0.003 0.000 0.243 101 D C -1.451 174.661 176.300 -0.312 0.000 1.019 101 D CA 0.094 53.974 54.000 -0.201 0.000 0.864 101 D CB 2.226 42.968 40.800 -0.098 0.000 1.315 101 D HN 0.338 nan 8.370 nan 0.000 0.468 102 F N 0.233 120.166 119.950 -0.027 0.000 2.546 102 F HA 0.288 4.817 4.527 0.002 0.000 0.320 102 F C 1.124 176.929 175.800 0.009 0.000 1.076 102 F CA -0.866 57.127 58.000 -0.011 0.000 0.928 102 F CB 1.556 40.544 39.000 -0.021 0.000 1.189 102 F HN 0.148 nan 8.300 nan 0.000 0.465 103 S N 1.277 117.114 115.700 0.229 0.000 2.606 103 S HA 0.244 4.716 4.470 0.003 0.000 0.257 103 S C -0.263 174.426 174.600 0.148 0.000 1.327 103 S CA -0.997 57.304 58.200 0.168 0.000 0.984 103 S CB 0.378 63.689 63.200 0.184 0.000 0.941 103 S HN 0.672 nan 8.310 nan 0.000 0.576 104 K N 0.150 120.614 120.400 0.106 0.000 2.440 104 K HA 0.237 4.559 4.320 0.003 0.000 0.270 104 K C -2.642 173.992 176.600 0.056 0.000 0.980 104 K CA -1.170 55.154 56.287 0.062 0.000 0.953 104 K CB -0.747 31.788 32.500 0.058 0.000 0.925 104 K HN 0.334 nan 8.250 nan 0.000 0.497 105 P HA -0.047 nan 4.420 nan 0.000 0.271 105 P C -0.316 176.959 177.300 -0.042 0.000 1.216 105 P CA -0.221 62.794 63.100 -0.143 0.000 0.776 105 P CB 0.104 31.682 31.700 -0.204 0.000 0.881 106 F N 0.490 120.514 119.950 0.123 0.000 2.765 106 F HA 0.484 5.012 4.527 0.003 0.000 0.302 106 F C 0.613 176.504 175.800 0.151 0.000 1.111 106 F CA -0.383 57.709 58.000 0.153 0.000 1.359 106 F CB -0.024 39.103 39.000 0.212 0.000 1.097 106 F HN 0.128 nan 8.300 nan 0.000 0.577 107 M N 1.122 120.684 119.600 -0.064 0.000 2.490 107 M HA 0.410 4.892 4.480 0.003 0.000 0.286 107 M C -1.482 174.662 176.300 -0.259 0.000 1.185 107 M CA -0.422 54.845 55.300 -0.055 0.000 0.912 107 M CB 2.209 34.864 32.600 0.093 0.000 1.744 107 M HN 0.110 nan 8.290 nan 0.000 0.494 108 T N 2.320 116.732 114.554 -0.236 0.000 2.885 108 T HA 0.879 5.231 4.350 0.003 0.000 0.285 108 T C -0.552 173.959 174.700 -0.314 0.000 1.019 108 T CA -0.597 61.338 62.100 -0.275 0.000 1.010 108 T CB 1.666 70.427 68.868 -0.179 0.000 1.022 108 T HN 0.910 nan 8.240 nan 0.000 0.466 109 L N -1.096 119.920 121.223 -0.345 0.000 2.947 109 L HA 1.015 5.357 4.340 0.003 0.000 0.272 109 L C -0.460 176.239 176.870 -0.284 0.000 1.071 109 L CA -1.144 53.505 54.840 -0.319 0.000 0.987 109 L CB 1.043 42.840 42.059 -0.437 0.000 1.577 109 L HN 1.093 nan 8.230 nan 0.000 0.373 110 G N -0.319 108.329 108.800 -0.254 0.000 2.623 110 G HA2 0.627 4.589 3.960 0.003 0.000 0.290 110 G HA3 0.627 4.589 3.960 0.003 0.000 0.290 110 G C -1.744 173.000 174.900 -0.259 0.000 1.437 110 G CA -0.900 44.041 45.100 -0.265 0.000 0.798 110 G HN 0.663 nan 8.290 nan 0.000 0.488 111 I N 1.123 121.489 120.570 -0.341 0.000 2.474 111 I HA 0.479 4.651 4.170 0.003 0.000 0.287 111 I C 0.718 176.692 176.117 -0.238 0.000 1.048 111 I CA 0.202 61.315 61.300 -0.312 0.000 1.383 111 I CB 1.561 39.267 38.000 -0.489 0.000 1.412 111 I HN 0.434 nan 8.210 nan 0.000 0.531 112 S N 5.589 121.198 115.700 -0.151 0.000 2.903 112 S HA 0.695 5.167 4.470 0.003 0.000 0.314 112 S C -0.897 173.660 174.600 -0.072 0.000 1.177 112 S CA -0.639 57.502 58.200 -0.098 0.000 0.859 112 S CB 1.278 64.441 63.200 -0.062 0.000 1.265 112 S HN 0.383 nan 8.310 nan 0.000 0.584 113 I N 2.212 122.760 120.570 -0.036 0.000 2.433 113 I HA 0.470 4.642 4.170 0.003 0.000 0.292 113 I C -1.178 174.971 176.117 0.053 0.000 1.001 113 I CA -0.694 60.591 61.300 -0.025 0.000 1.119 113 I CB 1.809 39.776 38.000 -0.054 0.000 1.289 113 I HN 0.386 nan 8.210 nan 0.000 0.438 114 L N 7.999 129.292 121.223 0.117 0.000 2.282 114 L HA 0.560 4.902 4.340 0.003 0.000 0.288 114 L C -1.343 175.714 176.870 0.311 0.000 1.033 114 L CA 0.141 55.109 54.840 0.214 0.000 0.807 114 L CB 0.784 43.017 42.059 0.291 0.000 1.209 114 L HN 0.494 nan 8.230 nan 0.000 0.423 115 Y N 3.765 124.118 120.300 0.090 0.000 2.896 115 Y HA 0.607 5.159 4.550 0.003 0.000 0.317 115 Y C -0.762 175.179 175.900 0.068 0.000 1.444 115 Y CA -1.415 56.731 58.100 0.078 0.000 1.084 115 Y CB 1.384 39.867 38.460 0.038 0.000 1.382 115 Y HN 0.583 nan 8.280 nan 0.000 0.471 116 R N 1.779 121.959 120.500 -0.534 0.000 2.500 116 R HA 0.434 4.776 4.340 0.003 0.000 0.277 116 R C -0.846 175.320 176.300 -0.224 0.000 1.026 116 R CA -1.051 54.837 56.100 -0.353 0.000 1.058 116 R CB 0.971 31.014 30.300 -0.427 0.000 1.078 116 R HN 0.432 nan 8.270 nan 0.000 0.509 117 K N 0.593 120.931 120.400 -0.103 0.000 2.382 117 K HA 0.143 4.465 4.320 0.003 0.000 0.275 117 K C 0.451 177.017 176.600 -0.057 0.000 1.009 117 K CA 0.937 57.195 56.287 -0.048 0.000 0.970 117 K CB 0.673 33.159 32.500 -0.025 0.000 0.934 117 K HN 0.876 nan 8.250 nan 0.000 0.479 118 G N 1.590 110.380 108.800 -0.017 0.000 2.520 118 G HA2 -0.196 3.766 3.960 0.003 0.000 0.264 118 G HA3 -0.196 3.766 3.960 0.003 0.000 0.264 118 G C -0.217 174.687 174.900 0.008 0.000 1.140 118 G CA 0.120 45.216 45.100 -0.007 0.000 1.012 118 G HN 0.747 nan 8.290 nan 0.000 0.511 119 T N -2.954 111.629 114.554 0.048 0.000 2.843 119 T HA 0.749 5.101 4.350 0.003 0.000 0.302 119 T C -1.459 173.293 174.700 0.087 0.000 1.232 119 T CA -0.643 61.514 62.100 0.095 0.000 1.009 119 T CB 2.153 71.150 68.868 0.216 0.000 1.254 119 T HN -0.071 nan 8.240 nan 0.000 0.504 120 P HA 0.248 nan 4.420 nan 0.000 0.230 120 P C 0.065 177.385 177.300 0.033 0.000 1.158 120 P CA 0.116 63.242 63.100 0.044 0.000 0.769 120 P CB -0.012 31.708 31.700 0.032 0.000 0.807 121 I N 2.004 122.604 120.570 0.051 0.000 2.517 121 I HA 0.013 4.185 4.170 0.003 0.000 0.285 121 I C 0.728 176.852 176.117 0.011 0.000 1.106 121 I CA 0.368 61.666 61.300 -0.004 0.000 1.402 121 I CB 0.537 38.498 38.000 -0.064 0.000 1.399 121 I HN 0.104 nan 8.210 nan 0.000 0.535 122 D N 2.781 123.171 120.400 -0.015 0.000 2.594 122 D HA 0.121 4.763 4.640 0.003 0.000 0.256 122 D C -0.086 176.203 176.300 -0.018 0.000 1.393 122 D CA -0.214 53.784 54.000 -0.003 0.000 0.797 122 D CB 0.341 41.145 40.800 0.007 0.000 1.110 122 D HN 0.448 nan 8.370 nan 0.000 0.495 123 S N -2.170 113.503 115.700 -0.045 0.000 2.627 123 S HA 0.586 5.058 4.470 0.003 0.000 0.268 123 S C 0.839 175.395 174.600 -0.075 0.000 1.130 123 S CA -0.452 57.725 58.200 -0.038 0.000 0.819 123 S CB 0.942 64.129 63.200 -0.022 0.000 1.100 123 S HN 0.182 nan 8.310 nan 0.000 0.465 124 A N 0.892 123.693 122.820 -0.033 0.000 1.972 124 A HA -0.046 4.276 4.320 0.003 0.000 0.219 124 A C 1.457 178.981 177.584 -0.101 0.000 1.169 124 A CA 2.330 54.336 52.037 -0.052 0.000 0.635 124 A CB -1.482 17.629 19.000 0.185 0.000 0.810 124 A HN 0.878 nan 8.150 nan 0.000 0.446 125 D N 0.793 121.150 120.400 -0.071 0.000 2.106 125 D HA -0.172 4.470 4.640 0.003 0.000 0.191 125 D C 1.296 177.531 176.300 -0.108 0.000 0.997 125 D CA 1.579 55.522 54.000 -0.096 0.000 0.834 125 D CB -0.489 40.262 40.800 -0.081 0.000 0.956 125 D HN 0.400 nan 8.370 nan 0.000 0.448 126 D N -0.150 120.186 120.400 -0.105 0.000 2.182 126 D HA -0.097 4.545 4.640 0.003 0.000 0.201 126 D C 2.213 178.414 176.300 -0.165 0.000 0.986 126 D CA 0.413 54.347 54.000 -0.110 0.000 0.847 126 D CB -0.138 40.607 40.800 -0.092 0.000 0.942 126 D HN 0.251 nan 8.370 nan 0.000 0.467 127 L N 0.469 121.536 121.223 -0.260 0.000 2.068 127 L HA -0.071 4.271 4.340 0.003 0.000 0.204 127 L C 2.542 179.179 176.870 -0.388 0.000 1.076 127 L CA 0.832 55.417 54.840 -0.425 0.000 0.753 127 L CB -0.302 41.300 42.059 -0.760 0.000 0.910 127 L HN -0.039 nan 8.230 nan 0.000 0.439 128 A N 1.157 123.788 122.820 -0.314 0.000 1.908 128 A HA -0.240 4.082 4.320 0.003 0.000 0.218 128 A C 2.129 179.672 177.584 -0.068 0.000 1.181 128 A CA 2.049 53.990 52.037 -0.160 0.000 0.627 128 A CB -0.473 18.476 19.000 -0.084 0.000 0.818 128 A HN 0.548 nan 8.150 nan 0.000 0.445 129 K N -0.387 119.968 120.400 -0.075 0.000 2.525 129 K HA 0.016 4.338 4.320 0.003 0.000 0.192 129 K C 0.386 176.973 176.600 -0.022 0.000 1.029 129 K CA 0.599 56.865 56.287 -0.035 0.000 1.029 129 K CB -0.118 32.360 32.500 -0.037 0.000 0.814 129 K HN 0.675 nan 8.250 nan 0.000 0.503 130 Q N -0.241 119.536 119.800 -0.039 0.000 2.633 130 Q HA 0.347 4.689 4.340 0.003 0.000 0.292 130 Q C 0.189 176.182 176.000 -0.012 0.000 1.089 130 Q CA -0.716 55.078 55.803 -0.016 0.000 0.811 130 Q CB 1.415 30.139 28.738 -0.025 0.000 1.472 130 Q HN 0.063 nan 8.270 nan 0.000 0.464 131 T N -4.612 109.961 114.554 0.031 0.000 3.253 131 T HA 0.237 4.589 4.350 0.003 0.000 0.299 131 T C 0.923 175.691 174.700 0.112 0.000 0.927 131 T CA 0.034 62.191 62.100 0.095 0.000 0.926 131 T CB 0.108 69.122 68.868 0.244 0.000 1.183 131 T HN 0.505 nan 8.240 nan 0.000 0.557 132 K N 1.987 122.428 120.400 0.068 0.000 2.062 132 K HA 0.273 4.595 4.320 0.003 0.000 0.205 132 K C 0.423 177.076 176.600 0.089 0.000 1.051 132 K CA 0.787 57.119 56.287 0.076 0.000 0.941 132 K CB -0.378 32.157 32.500 0.059 0.000 0.719 132 K HN 0.556 nan 8.250 nan 0.000 0.440 133 I N 2.480 123.085 120.570 0.059 0.000 2.312 133 I HA 0.119 4.290 4.170 0.003 0.000 0.291 133 I C -0.221 175.927 176.117 0.051 0.000 1.031 133 I CA -0.461 60.878 61.300 0.065 0.000 1.293 133 I CB 1.377 39.370 38.000 -0.011 0.000 1.403 133 I HN 0.165 nan 8.210 nan 0.000 0.484 134 E N 5.913 126.183 120.200 0.116 0.000 2.373 134 E HA 0.368 4.720 4.350 0.003 0.000 0.263 134 E C -1.328 175.226 176.600 -0.076 0.000 1.073 134 E CA -0.175 56.285 56.400 0.100 0.000 0.894 134 E CB 1.020 30.906 29.700 0.309 0.000 1.008 134 E HN 0.492 nan 8.360 nan 0.000 0.420 135 Y N -1.495 118.704 120.300 -0.169 0.000 2.625 135 Y HA 0.800 5.353 4.550 0.004 0.000 0.338 135 Y C -0.093 175.722 175.900 -0.143 0.000 1.123 135 Y CA -0.981 56.836 58.100 -0.472 0.000 1.046 135 Y CB 1.382 39.580 38.460 -0.437 0.000 1.299 135 Y HN 0.588 nan 8.280 nan 0.000 0.464 136 G N -0.242 108.574 108.800 0.025 0.000 2.490 136 G HA2 0.789 4.751 3.960 0.003 0.000 0.308 136 G HA3 0.789 4.751 3.960 0.003 0.000 0.308 136 G C -2.016 173.070 174.900 0.309 0.000 1.286 136 G CA -0.369 44.875 45.100 0.240 0.000 0.825 136 G HN 1.449 nan 8.290 nan 0.000 0.479 137 A N -1.550 121.480 122.820 0.349 0.000 2.588 137 A HA 0.790 5.112 4.320 0.003 0.000 0.290 137 A C -0.969 176.852 177.584 0.396 0.000 1.136 137 A CA -0.436 51.761 52.037 0.266 0.000 0.681 137 A CB 1.057 20.140 19.000 0.138 0.000 1.282 137 A HN 1.563 nan 8.150 nan 0.000 0.421 138 V N 1.780 121.893 119.914 0.332 0.000 2.521 138 V HA 0.134 4.256 4.120 0.003 0.000 0.286 138 V C 0.828 177.061 176.094 0.233 0.000 1.034 138 V CA 0.134 62.625 62.300 0.318 0.000 1.045 138 V CB 0.863 32.850 31.823 0.272 0.000 0.974 138 V HN 0.882 nan 8.190 nan 0.000 0.480 139 E N 4.600 124.928 120.200 0.214 0.000 2.415 139 E HA -0.001 4.351 4.350 0.003 0.000 0.260 139 E C -0.192 176.508 176.600 0.166 0.000 1.016 139 E CA -0.070 56.440 56.400 0.183 0.000 0.924 139 E CB 0.099 29.887 29.700 0.147 0.000 0.961 139 E HN 0.767 nan 8.360 nan 0.000 0.459 140 D N 2.032 122.526 120.400 0.156 0.000 2.947 140 D HA -0.128 4.514 4.640 0.003 0.000 0.224 140 D C -0.223 176.171 176.300 0.157 0.000 1.132 140 D CA 1.275 55.355 54.000 0.133 0.000 0.801 140 D CB -1.420 39.453 40.800 0.122 0.000 1.097 140 D HN 0.546 nan 8.370 nan 0.000 0.431 141 G N -1.397 107.484 108.800 0.134 0.000 2.932 141 G HA2 0.664 4.626 3.960 0.003 0.000 0.283 141 G HA3 0.664 4.626 3.960 0.003 0.000 0.283 141 G C 1.038 175.978 174.900 0.066 0.000 1.336 141 G CA -0.052 45.096 45.100 0.079 0.000 1.056 141 G HN 0.187 nan 8.290 nan 0.000 0.522 142 A N -1.043 121.784 122.820 0.012 0.000 1.968 142 A HA 0.065 4.387 4.320 0.003 0.000 0.217 142 A C 2.366 179.969 177.584 0.032 0.000 1.169 142 A CA 2.408 54.458 52.037 0.021 0.000 0.638 142 A CB -0.886 18.102 19.000 -0.021 0.000 0.812 142 A HN 0.555 nan 8.150 nan 0.000 0.446 143 T N -0.222 114.347 114.554 0.026 0.000 2.720 143 T HA -0.206 4.146 4.350 0.003 0.000 0.268 143 T C 1.909 176.783 174.700 0.290 0.000 1.037 143 T CA 1.914 64.071 62.100 0.095 0.000 1.144 143 T CB -0.294 68.605 68.868 0.052 0.000 0.864 143 T HN 0.405 nan 8.240 nan 0.000 0.444 144 M N 1.602 121.352 119.600 0.251 0.000 2.073 144 M HA -0.122 4.360 4.480 0.003 0.000 0.258 144 M C 2.282 178.679 176.300 0.161 0.000 1.070 144 M CA 1.798 57.285 55.300 0.311 0.000 1.103 144 M CB -1.245 31.501 32.600 0.244 0.000 1.321 144 M HN 0.146 nan 8.290 nan 0.000 0.405 145 T N 0.082 114.663 114.554 0.044 0.000 2.803 145 T HA -0.164 4.188 4.350 0.003 0.000 0.269 145 T C 1.516 176.130 174.700 -0.142 0.000 1.052 145 T CA 1.495 63.542 62.100 -0.088 0.000 1.136 145 T CB -0.737 68.113 68.868 -0.031 0.000 0.864 145 T HN 0.444 nan 8.240 nan 0.000 0.467 146 F N 1.515 121.333 119.950 -0.221 0.000 2.063 146 F HA -0.177 4.352 4.527 0.003 0.000 0.298 146 F C 1.705 177.220 175.800 -0.475 0.000 1.109 146 F CA 1.358 59.121 58.000 -0.395 0.000 1.212 146 F CB -0.633 38.004 39.000 -0.606 0.000 0.973 146 F HN 0.136 nan 8.300 nan 0.000 0.480 147 F N 0.499 120.391 119.950 -0.096 0.000 2.134 147 F HA -0.135 4.393 4.527 0.002 0.000 0.299 147 F C 2.515 178.076 175.800 -0.398 0.000 1.097 147 F CA 1.781 59.729 58.000 -0.086 0.000 1.264 147 F CB -0.858 38.314 39.000 0.287 0.000 1.001 147 F HN -0.093 nan 8.300 nan 0.000 0.479 148 K N 0.532 120.503 120.400 -0.716 0.000 2.103 148 K HA -0.172 4.150 4.320 0.003 0.000 0.207 148 K C 1.785 178.007 176.600 -0.630 0.000 1.048 148 K CA 1.363 56.893 56.287 -1.261 0.000 0.930 148 K CB 0.057 31.847 32.500 -1.184 0.000 0.716 148 K HN 0.027 nan 8.250 nan 0.000 0.444 149 K N 0.274 120.393 120.400 -0.469 0.000 2.356 149 K HA 0.058 4.380 4.320 0.003 0.000 0.195 149 K C 0.692 177.102 176.600 -0.317 0.000 1.037 149 K CA 0.077 56.161 56.287 -0.337 0.000 1.014 149 K CB 0.529 32.853 32.500 -0.294 0.000 0.815 149 K HN 0.031 nan 8.250 nan 0.000 0.507 150 S N 1.503 116.956 115.700 -0.411 0.000 2.549 150 S HA 0.052 4.524 4.470 0.003 0.000 0.283 150 S C 0.541 175.059 174.600 -0.137 0.000 1.320 150 S CA 0.012 58.011 58.200 -0.335 0.000 1.058 150 S CB 0.552 63.513 63.200 -0.398 0.000 0.882 150 S HN 0.118 nan 8.310 nan 0.000 0.498 151 K N 3.763 124.107 120.400 -0.093 0.000 2.440 151 K HA 0.327 4.649 4.320 0.003 0.000 0.206 151 K C -0.472 176.116 176.600 -0.019 0.000 1.025 151 K CA -0.013 56.249 56.287 -0.041 0.000 1.135 151 K CB 0.176 32.651 32.500 -0.043 0.000 0.856 151 K HN 0.587 nan 8.250 nan 0.000 0.502 152 I N 1.861 122.428 120.570 -0.005 0.000 2.325 152 I HA -0.059 4.113 4.170 0.003 0.000 0.291 152 I C 1.678 177.768 176.117 -0.045 0.000 1.019 152 I CA -0.235 61.053 61.300 -0.020 0.000 1.302 152 I CB 1.566 39.567 38.000 0.002 0.000 1.401 152 I HN 0.211 nan 8.210 nan 0.000 0.485 153 S N 3.424 119.087 115.700 -0.062 0.000 2.412 153 S HA -0.312 4.160 4.470 0.003 0.000 0.246 153 S C 1.764 176.328 174.600 -0.059 0.000 1.073 153 S CA 2.421 60.593 58.200 -0.046 0.000 1.186 153 S CB -0.987 62.180 63.200 -0.055 0.000 1.084 153 S HN 0.752 nan 8.310 nan 0.000 0.434 154 T N 1.405 115.842 114.554 -0.195 0.000 2.665 154 T HA -0.120 4.232 4.350 0.003 0.000 0.268 154 T C 1.623 176.314 174.700 -0.015 0.000 1.035 154 T CA 2.000 63.967 62.100 -0.222 0.000 1.151 154 T CB -0.715 67.838 68.868 -0.523 0.000 0.862 154 T HN 0.689 nan 8.240 nan 0.000 0.438 155 Y N 0.809 121.219 120.300 0.184 0.000 2.286 155 Y HA -0.013 4.539 4.550 0.003 0.000 0.293 155 Y C 2.668 178.780 175.900 0.353 0.000 1.124 155 Y CA 0.232 58.536 58.100 0.340 0.000 1.178 155 Y CB -0.186 38.386 38.460 0.187 0.000 1.010 155 Y HN 0.125 nan 8.280 nan 0.000 0.536 156 D N 0.814 121.408 120.400 0.322 0.000 2.144 156 D HA -0.175 4.467 4.640 0.003 0.000 0.199 156 D C 1.967 178.456 176.300 0.315 0.000 0.984 156 D CA 1.264 55.439 54.000 0.292 0.000 0.834 156 D CB -0.051 40.845 40.800 0.161 0.000 0.955 156 D HN 0.153 nan 8.370 nan 0.000 0.465 157 K N -0.629 119.910 120.400 0.231 0.000 2.097 157 K HA -0.056 4.266 4.320 0.003 0.000 0.205 157 K C 2.235 179.000 176.600 0.274 0.000 1.050 157 K CA 0.756 57.163 56.287 0.201 0.000 0.938 157 K CB -0.007 32.565 32.500 0.121 0.000 0.718 157 K HN 0.163 nan 8.250 nan 0.000 0.442 158 M N -0.437 119.362 119.600 0.331 0.000 2.159 158 M HA -0.200 4.282 4.480 0.003 0.000 0.263 158 M C 2.029 178.590 176.300 0.435 0.000 1.063 158 M CA 1.427 56.965 55.300 0.396 0.000 1.110 158 M CB -0.393 32.370 32.600 0.272 0.000 1.374 158 M HN 0.412 nan 8.290 nan 0.000 0.411 159 W N 1.326 122.796 121.300 0.284 0.000 2.381 159 W HA -0.174 4.486 4.660 -0.001 0.000 0.301 159 W C 2.224 178.842 176.519 0.166 0.000 1.205 159 W CA 1.598 59.079 57.345 0.227 0.000 1.285 159 W CB -0.169 29.435 29.460 0.241 0.000 1.133 159 W HN 0.224 nan 8.180 nan 0.000 0.521 160 A N 0.692 123.552 122.820 0.066 0.000 1.908 160 A HA -0.280 4.042 4.320 0.003 0.000 0.218 160 A C 1.897 179.410 177.584 -0.117 0.000 1.181 160 A CA 1.815 53.797 52.037 -0.092 0.000 0.627 160 A CB -1.648 17.383 19.000 0.051 0.000 0.818 160 A HN 0.491 nan 8.150 nan 0.000 0.445 161 F N 0.073 119.955 119.950 -0.114 0.000 2.075 161 F HA -0.197 4.334 4.527 0.006 0.000 0.297 161 F C 2.346 177.976 175.800 -0.284 0.000 1.113 161 F CA 2.290 60.191 58.000 -0.164 0.000 1.218 161 F CB -0.216 38.719 39.000 -0.108 0.000 0.984 161 F HN 0.155 nan 8.300 nan 0.000 0.472 162 M N -0.719 118.823 119.600 -0.097 0.000 2.175 162 M HA -0.179 4.303 4.480 0.003 0.000 0.264 162 M C 2.539 178.565 176.300 -0.457 0.000 1.063 162 M CA 1.583 56.745 55.300 -0.230 0.000 1.119 162 M CB -0.552 32.016 32.600 -0.054 0.000 1.377 162 M HN 0.306 nan 8.290 nan 0.000 0.415 163 S N 0.523 115.784 115.700 -0.731 0.000 2.356 163 S HA -0.126 4.346 4.470 0.003 0.000 0.223 163 S C 1.858 176.167 174.600 -0.484 0.000 1.032 163 S CA 1.874 59.545 58.200 -0.882 0.000 1.005 163 S CB -0.272 62.141 63.200 -1.313 0.000 0.867 163 S HN 0.591 nan 8.310 nan 0.000 0.449 164 S N 0.438 115.887 115.700 -0.419 0.000 2.660 164 S HA 0.179 4.651 4.470 0.003 0.000 0.228 164 S C 0.884 175.283 174.600 -0.335 0.000 0.966 164 S CA -0.177 57.836 58.200 -0.312 0.000 0.940 164 S CB -0.311 62.731 63.200 -0.263 0.000 0.773 164 S HN 0.585 nan 8.310 nan 0.000 0.535 165 R N 0.059 120.323 120.500 -0.394 0.000 2.637 165 R HA 0.347 4.689 4.340 0.003 0.000 0.446 165 R C 1.007 177.165 176.300 -0.236 0.000 1.024 165 R CA -0.429 55.461 56.100 -0.351 0.000 1.080 165 R CB 0.135 30.112 30.300 -0.539 0.000 1.421 165 R HN 0.251 nan 8.270 nan 0.000 0.593 166 R N 1.567 121.949 120.500 -0.196 0.000 2.113 166 R HA -0.245 4.097 4.340 0.003 0.000 0.244 166 R C 1.702 177.967 176.300 -0.060 0.000 1.142 166 R CA 2.219 58.251 56.100 -0.112 0.000 0.953 166 R CB -0.179 30.069 30.300 -0.087 0.000 0.860 166 R HN 0.426 nan 8.270 nan 0.000 0.438 167 Q N 0.131 119.890 119.800 -0.068 0.000 2.472 167 Q HA 0.001 4.343 4.340 0.003 0.000 0.208 167 Q C 1.344 177.318 176.000 -0.043 0.000 0.958 167 Q CA 1.364 57.140 55.803 -0.044 0.000 0.932 167 Q CB 0.337 29.048 28.738 -0.045 0.000 1.007 167 Q HN 0.301 nan 8.270 nan 0.000 0.508 168 S N -0.563 115.102 115.700 -0.058 0.000 2.593 168 S HA 0.086 4.558 4.470 0.003 0.000 0.235 168 S C 1.522 176.115 174.600 -0.012 0.000 1.059 168 S CA 0.171 58.343 58.200 -0.048 0.000 0.953 168 S CB 0.437 63.597 63.200 -0.066 0.000 0.897 168 S HN 0.316 nan 8.310 nan 0.000 0.507 169 V N -1.013 118.910 119.914 0.015 0.000 3.556 169 V HA 0.544 4.666 4.120 0.003 0.000 0.287 169 V C 0.110 176.338 176.094 0.223 0.000 1.422 169 V CA -0.398 62.000 62.300 0.164 0.000 1.038 169 V CB -0.293 31.634 31.823 0.174 0.000 0.850 169 V HN 0.345 nan 8.190 nan 0.000 0.437 170 L N 2.583 123.883 121.223 0.128 0.000 2.334 170 L HA 0.693 5.035 4.340 0.003 0.000 0.277 170 L C -0.001 176.951 176.870 0.136 0.000 1.075 170 L CA -0.614 54.327 54.840 0.170 0.000 0.804 170 L CB 1.692 43.827 42.059 0.127 0.000 1.174 170 L HN 0.296 nan 8.230 nan 0.000 0.438 171 V N 0.313 120.336 119.914 0.181 0.000 3.103 171 V HA 0.457 4.579 4.120 0.003 0.000 0.318 171 V C 0.483 176.657 176.094 0.133 0.000 1.114 171 V CA -0.740 61.623 62.300 0.105 0.000 1.020 171 V CB 1.791 33.636 31.823 0.037 0.000 1.085 171 V HN 0.859 nan 8.190 nan 0.000 0.446 172 K N 0.998 121.453 120.400 0.091 0.000 2.323 172 K HA 0.342 4.664 4.320 0.003 0.000 0.197 172 K C 0.578 177.264 176.600 0.144 0.000 1.043 172 K CA 0.804 57.155 56.287 0.107 0.000 0.997 172 K CB 0.154 32.696 32.500 0.070 0.000 0.807 172 K HN 1.028 nan 8.250 nan 0.000 0.497 173 S N -1.182 114.605 115.700 0.145 0.000 2.656 173 S HA 0.313 4.785 4.470 0.003 0.000 0.273 173 S C -0.185 174.543 174.600 0.213 0.000 1.168 173 S CA -1.047 57.266 58.200 0.189 0.000 0.817 173 S CB 1.123 64.403 63.200 0.135 0.000 1.146 173 S HN -0.023 nan 8.310 nan 0.000 0.475 174 N N 1.268 120.138 118.700 0.283 0.000 2.188 174 N HA -0.108 4.634 4.740 0.003 0.000 0.184 174 N C 1.670 177.255 175.510 0.125 0.000 1.018 174 N CA 1.421 54.690 53.050 0.365 0.000 0.858 174 N CB -0.429 38.301 38.487 0.405 0.000 0.989 174 N HN 0.846 nan 8.380 nan 0.000 0.426 175 E N 1.646 121.912 120.200 0.110 0.000 2.085 175 E HA -0.215 4.137 4.350 0.003 0.000 0.194 175 E C 1.543 178.120 176.600 -0.038 0.000 0.994 175 E CA 1.103 57.536 56.400 0.055 0.000 0.801 175 E CB -0.112 29.633 29.700 0.074 0.000 0.743 175 E HN 0.399 nan 8.360 nan 0.000 0.453 176 E N -0.328 119.838 120.200 -0.056 0.000 2.077 176 E HA -0.142 4.210 4.350 0.003 0.000 0.193 176 E C 2.013 178.439 176.600 -0.290 0.000 0.989 176 E CA 1.132 57.458 56.400 -0.123 0.000 0.800 176 E CB -0.328 29.325 29.700 -0.079 0.000 0.746 176 E HN 0.433 nan 8.360 nan 0.000 0.452 177 G N 0.804 109.285 108.800 -0.531 0.000 2.422 177 G HA2 -0.200 3.762 3.960 0.003 0.000 0.218 177 G HA3 -0.200 3.762 3.960 0.003 0.000 0.218 177 G C 1.548 176.011 174.900 -0.728 0.000 1.140 177 G CA 0.456 44.869 45.100 -1.145 0.000 0.775 177 G HN 0.198 nan 8.290 nan 0.000 0.545 178 I N 0.145 120.471 120.570 -0.406 0.000 2.315 178 I HA -0.135 4.037 4.170 0.003 0.000 0.248 178 I C 2.900 178.986 176.117 -0.051 0.000 1.117 178 I CA 0.768 62.023 61.300 -0.075 0.000 1.404 178 I CB -0.025 38.005 38.000 0.051 0.000 1.071 178 I HN 0.092 nan 8.210 nan 0.000 0.419 179 Q N 0.527 120.270 119.800 -0.094 0.000 2.119 179 Q HA -0.123 4.219 4.340 0.003 0.000 0.201 179 Q C 2.312 178.260 176.000 -0.087 0.000 0.972 179 Q CA 1.294 57.057 55.803 -0.067 0.000 0.847 179 Q CB -0.268 28.431 28.738 -0.065 0.000 0.903 179 Q HN 0.500 nan 8.270 nan 0.000 0.433 180 R N -0.139 120.257 120.500 -0.174 0.000 2.115 180 R HA -0.061 4.281 4.340 0.003 0.000 0.230 180 R C 2.357 178.666 176.300 0.014 0.000 1.111 180 R CA 0.979 56.950 56.100 -0.214 0.000 0.976 180 R CB -0.189 29.721 30.300 -0.650 0.000 0.870 180 R HN 0.061 nan 8.270 nan 0.000 0.445 181 V N 1.451 121.452 119.914 0.144 0.000 2.343 181 V HA -0.230 3.892 4.120 0.003 0.000 0.247 181 V C 2.232 178.398 176.094 0.120 0.000 1.051 181 V CA 1.638 64.091 62.300 0.255 0.000 1.036 181 V CB -0.372 31.611 31.823 0.266 0.000 0.654 181 V HN 0.297 nan 8.190 nan 0.000 0.451 182 L N 0.513 121.772 121.223 0.060 0.000 2.217 182 L HA -0.076 4.266 4.340 0.003 0.000 0.211 182 L C 2.230 179.110 176.870 0.016 0.000 1.107 182 L CA 1.806 56.661 54.840 0.026 0.000 0.783 182 L CB -0.584 41.484 42.059 0.015 0.000 0.919 182 L HN 0.597 nan 8.230 nan 0.000 0.442 183 T N -4.890 109.673 114.554 0.015 0.000 3.085 183 T HA 0.253 4.605 4.350 0.003 0.000 0.264 183 T C 0.378 175.091 174.700 0.022 0.000 1.019 183 T CA 0.156 62.261 62.100 0.007 0.000 0.910 183 T CB 0.205 69.065 68.868 -0.013 0.000 1.059 183 T HN 0.269 nan 8.240 nan 0.000 0.542 184 S N -0.418 115.316 115.700 0.056 0.000 2.661 184 S HA 0.475 4.947 4.470 0.003 0.000 0.268 184 S C -1.986 172.712 174.600 0.163 0.000 1.162 184 S CA -0.899 57.354 58.200 0.088 0.000 0.817 184 S CB 1.081 64.321 63.200 0.066 0.000 1.141 184 S HN -0.028 nan 8.310 nan 0.000 0.477 185 D N 1.101 121.614 120.400 0.187 0.000 2.483 185 D HA 0.452 5.094 4.640 0.003 0.000 0.220 185 D C -1.516 175.000 176.300 0.360 0.000 1.173 185 D CA 0.343 54.499 54.000 0.260 0.000 0.964 185 D CB -0.427 40.492 40.800 0.199 0.000 1.046 185 D HN 0.499 nan 8.370 nan 0.000 0.517 186 Y N 1.359 121.825 120.300 0.278 0.000 2.441 186 Y HA 0.533 5.085 4.550 0.003 0.000 0.334 186 Y C -1.448 174.657 175.900 0.342 0.000 1.061 186 Y CA -0.998 57.248 58.100 0.244 0.000 1.032 186 Y CB 1.481 40.038 38.460 0.160 0.000 1.266 186 Y HN 0.265 nan 8.280 nan 0.000 0.441 187 A N 5.487 128.166 122.820 -0.235 0.000 2.317 187 A HA 0.695 5.017 4.320 0.003 0.000 0.327 187 A C -2.128 175.315 177.584 -0.235 0.000 1.178 187 A CA -0.470 51.489 52.037 -0.130 0.000 0.817 187 A CB 0.571 19.314 19.000 -0.429 0.000 1.189 187 A HN 0.612 nan 8.150 nan 0.000 0.489 188 F N 3.693 123.587 119.950 -0.093 0.000 2.449 188 F HA 0.516 5.044 4.527 0.002 0.000 0.342 188 F C -0.892 174.931 175.800 0.038 0.000 1.127 188 F CA -1.642 56.369 58.000 0.019 0.000 0.975 188 F CB 1.267 40.411 39.000 0.241 0.000 1.146 188 F HN 0.315 nan 8.300 nan 0.000 0.444 189 L N 8.168 129.211 121.223 -0.301 0.000 2.278 189 L HA 0.429 4.771 4.340 0.003 0.000 0.287 189 L C -0.088 176.420 176.870 -0.605 0.000 1.072 189 L CA 0.100 54.757 54.840 -0.305 0.000 0.819 189 L CB 0.198 42.173 42.059 -0.140 0.000 1.176 189 L HN 0.872 nan 8.230 nan 0.000 0.435 190 M N 1.348 120.685 119.600 -0.440 0.000 3.213 190 M HA 0.566 5.048 4.480 0.003 0.000 0.278 190 M C -0.959 175.241 176.300 -0.168 0.000 1.332 190 M CA -0.977 54.082 55.300 -0.401 0.000 0.810 190 M CB 2.144 34.449 32.600 -0.493 0.000 1.676 190 M HN 0.196 nan 8.290 nan 0.000 0.463 191 E N 1.165 121.318 120.200 -0.079 0.000 2.331 191 E HA 0.231 4.583 4.350 0.003 0.000 0.272 191 E C 0.598 177.210 176.600 0.020 0.000 1.036 191 E CA 0.079 56.453 56.400 -0.044 0.000 0.864 191 E CB 1.393 31.102 29.700 0.015 0.000 1.035 191 E HN 0.764 nan 8.360 nan 0.000 0.408 192 S N 1.395 117.077 115.700 -0.030 0.000 2.399 192 S HA -0.219 4.252 4.470 0.003 0.000 0.231 192 S C 1.896 176.547 174.600 0.085 0.000 1.022 192 S CA 1.685 59.889 58.200 0.006 0.000 0.983 192 S CB -0.662 62.505 63.200 -0.054 0.000 0.803 192 S HN 0.692 nan 8.310 nan 0.000 0.480 193 T N 0.283 114.900 114.554 0.105 0.000 2.788 193 T HA -0.107 4.245 4.350 0.003 0.000 0.268 193 T C 1.884 176.896 174.700 0.519 0.000 1.044 193 T CA 1.810 64.049 62.100 0.233 0.000 1.139 193 T CB -1.410 67.629 68.868 0.285 0.000 0.867 193 T HN 0.492 nan 8.240 nan 0.000 0.454 194 T N 2.144 116.981 114.554 0.472 0.000 2.857 194 T HA 0.194 4.546 4.350 0.003 0.000 0.266 194 T C 1.991 176.933 174.700 0.405 0.000 1.048 194 T CA 0.769 63.158 62.100 0.482 0.000 1.139 194 T CB -0.421 68.701 68.868 0.424 0.000 0.874 194 T HN 0.351 nan 8.240 nan 0.000 0.455 195 I N 1.273 122.018 120.570 0.293 0.000 2.208 195 I HA -0.211 3.961 4.170 0.003 0.000 0.245 195 I C 2.793 179.055 176.117 0.242 0.000 1.097 195 I CA 1.487 62.927 61.300 0.234 0.000 1.363 195 I CB -0.374 37.717 38.000 0.151 0.000 1.051 195 I HN 0.346 nan 8.210 nan 0.000 0.413 196 E N 0.783 121.153 120.200 0.284 0.000 2.118 196 E HA -0.283 4.069 4.350 0.003 0.000 0.195 196 E C 2.162 178.996 176.600 0.390 0.000 0.992 196 E CA 1.399 57.978 56.400 0.299 0.000 0.804 196 E CB -0.104 29.759 29.700 0.271 0.000 0.741 196 E HN 0.443 nan 8.360 nan 0.000 0.458 197 F N 0.353 120.507 119.950 0.340 0.000 2.163 197 F HA -0.126 4.403 4.527 0.003 0.000 0.297 197 F C 1.972 177.807 175.800 0.059 0.000 1.094 197 F CA 1.025 59.075 58.000 0.083 0.000 1.290 197 F CB -0.294 38.580 39.000 -0.211 0.000 1.017 197 F HN -0.130 nan 8.300 nan 0.000 0.483 198 V N 0.316 120.301 119.914 0.117 0.000 2.358 198 V HA -0.275 3.847 4.120 0.003 0.000 0.246 198 V C 2.512 178.593 176.094 -0.021 0.000 1.047 198 V CA 2.299 64.620 62.300 0.036 0.000 1.035 198 V CB -1.270 30.669 31.823 0.194 0.000 0.658 198 V HN 0.610 nan 8.190 nan 0.000 0.452 199 T N -2.639 111.937 114.554 0.036 0.000 3.163 199 T HA -0.112 4.240 4.350 0.003 0.000 0.260 199 T C 1.522 176.207 174.700 -0.024 0.000 1.156 199 T CA 0.612 62.725 62.100 0.021 0.000 1.072 199 T CB -0.124 68.776 68.868 0.054 0.000 0.937 199 T HN 0.385 nan 8.240 nan 0.000 0.528 200 Q N 0.387 120.138 119.800 -0.082 0.000 2.424 200 Q HA 0.235 4.577 4.340 0.003 0.000 0.204 200 Q C 2.368 178.281 176.000 -0.145 0.000 0.933 200 Q CA 0.959 56.703 55.803 -0.098 0.000 0.929 200 Q CB -0.134 28.548 28.738 -0.093 0.000 1.037 200 Q HN 0.826 nan 8.270 nan 0.000 0.511 201 R N 0.580 120.964 120.500 -0.194 0.000 2.397 201 R HA 0.188 4.530 4.340 0.003 0.000 0.241 201 R C 0.282 176.531 176.300 -0.084 0.000 0.914 201 R CA 0.179 56.179 56.100 -0.166 0.000 1.071 201 R CB -0.052 30.097 30.300 -0.251 0.000 1.116 201 R HN 0.083 nan 8.270 nan 0.000 0.524 202 N N -0.590 118.075 118.700 -0.058 0.000 2.621 202 N HA 0.145 4.887 4.740 0.003 0.000 0.271 202 N C -0.451 175.049 175.510 -0.016 0.000 1.181 202 N CA -0.454 52.580 53.050 -0.026 0.000 0.805 202 N CB 1.341 39.823 38.487 -0.008 0.000 1.351 202 N HN 0.160 nan 8.380 nan 0.000 0.539 203 c N 0.584 119.174 118.600 -0.017 0.000 2.472 203 c HA -0.002 4.570 4.570 0.003 0.000 0.278 203 c C 2.297 176.381 174.090 -0.010 0.000 1.447 203 c CA 0.236 56.558 56.329 -0.012 0.000 1.773 203 c CB -1.152 41.350 42.510 -0.012 0.000 1.793 203 c HN 0.678 nan 8.230 nan 0.000 0.544 204 N N 0.150 118.842 118.700 -0.013 0.000 2.457 204 N HA -0.002 4.740 4.740 0.003 0.000 0.180 204 N C 0.136 175.633 175.510 -0.023 0.000 1.050 204 N CA 0.681 53.718 53.050 -0.022 0.000 0.906 204 N CB -0.060 38.412 38.487 -0.025 0.000 0.968 204 N HN 0.170 nan 8.380 nan 0.000 0.445 205 L N -0.177 121.045 121.223 -0.002 0.000 2.360 205 L HA 0.502 4.844 4.340 0.003 0.000 0.271 205 L C 0.357 177.247 176.870 0.033 0.000 1.057 205 L CA -0.147 54.705 54.840 0.019 0.000 0.803 205 L CB 1.254 43.342 42.059 0.049 0.000 1.207 205 L HN -0.087 nan 8.230 nan 0.000 0.445 206 T N 1.417 116.005 114.554 0.056 0.000 2.894 206 T HA 0.274 4.626 4.350 0.003 0.000 0.309 206 T C -1.051 173.704 174.700 0.092 0.000 1.208 206 T CA -0.557 61.581 62.100 0.063 0.000 1.016 206 T CB 1.333 70.230 68.868 0.048 0.000 1.192 206 T HN 0.603 nan 8.240 nan 0.000 0.491 207 Q N 3.479 123.325 119.800 0.077 0.000 2.296 207 Q HA 0.383 4.725 4.340 0.003 0.000 0.262 207 Q C -0.621 175.416 176.000 0.062 0.000 0.981 207 Q CA -0.514 55.331 55.803 0.071 0.000 0.905 207 Q CB 0.414 29.182 28.738 0.050 0.000 1.186 207 Q HN 0.484 nan 8.270 nan 0.000 0.399 208 I N 4.420 125.028 120.570 0.063 0.000 2.331 208 I HA 0.373 4.545 4.170 0.003 0.000 0.292 208 I C 1.048 177.173 176.117 0.014 0.000 0.998 208 I CA 0.791 62.120 61.300 0.048 0.000 1.267 208 I CB 0.042 38.069 38.000 0.046 0.000 1.386 208 I HN 0.975 nan 8.210 nan 0.000 0.476 209 G N 5.140 113.946 108.800 0.011 0.000 2.645 209 G HA2 -0.079 3.883 3.960 0.003 0.000 0.246 209 G HA3 -0.079 3.883 3.960 0.003 0.000 0.246 209 G C 0.161 175.057 174.900 -0.006 0.000 1.322 209 G CA -0.227 44.874 45.100 0.000 0.000 0.898 209 G HN 0.984 nan 8.290 nan 0.000 0.573 210 G N -1.772 107.020 108.800 -0.013 0.000 2.782 210 G HA2 0.676 4.638 3.960 0.003 0.000 0.201 210 G HA3 0.676 4.638 3.960 0.003 0.000 0.201 210 G C -0.517 174.353 174.900 -0.051 0.000 1.374 210 G CA -0.483 44.601 45.100 -0.027 0.000 1.039 210 G HN 0.883 nan 8.290 nan 0.000 0.576 211 L N 0.162 121.341 121.223 -0.074 0.000 2.371 211 L HA 0.416 4.758 4.340 0.003 0.000 0.272 211 L C 1.303 178.088 176.870 -0.141 0.000 1.124 211 L CA 0.122 54.887 54.840 -0.126 0.000 0.816 211 L CB 1.454 43.431 42.059 -0.136 0.000 1.129 211 L HN 0.431 nan 8.230 nan 0.000 0.448 212 I N 0.454 120.877 120.570 -0.245 0.000 3.172 212 I HA 0.035 4.207 4.170 0.003 0.000 0.278 212 I C 0.146 175.982 176.117 -0.468 0.000 1.174 212 I CA 0.349 61.453 61.300 -0.328 0.000 1.445 212 I CB 0.296 38.000 38.000 -0.492 0.000 1.175 212 I HN 0.744 nan 8.210 nan 0.000 0.447 213 D N -0.987 119.081 120.400 -0.554 0.000 2.781 213 D HA 0.319 4.961 4.640 0.003 0.000 0.295 213 D C -0.712 175.406 176.300 -0.303 0.000 1.143 213 D CA -0.581 53.153 54.000 -0.444 0.000 1.076 213 D CB 1.670 42.066 40.800 -0.674 0.000 1.444 213 D HN -0.199 nan 8.370 nan 0.000 0.567 214 S N -1.326 114.235 115.700 -0.232 0.000 2.614 214 S HA 0.642 5.114 4.470 0.003 0.000 0.288 214 S C -1.133 173.340 174.600 -0.212 0.000 1.137 214 S CA -0.730 57.347 58.200 -0.205 0.000 0.992 214 S CB 0.348 63.458 63.200 -0.149 0.000 1.026 214 S HN 0.686 nan 8.310 nan 0.000 0.486 215 K N 2.147 122.394 120.400 -0.255 0.000 2.428 215 K HA 0.849 5.171 4.320 0.003 0.000 0.279 215 K C -0.346 176.051 176.600 -0.338 0.000 1.041 215 K CA -1.253 54.871 56.287 -0.273 0.000 0.887 215 K CB 0.825 33.162 32.500 -0.272 0.000 1.535 215 K HN 0.622 nan 8.250 nan 0.000 0.417 216 G N -0.161 108.422 108.800 -0.363 0.000 2.619 216 G HA2 0.526 4.488 3.960 0.003 0.000 0.296 216 G HA3 0.526 4.488 3.960 0.003 0.000 0.296 216 G C -1.895 172.747 174.900 -0.430 0.000 1.334 216 G CA -0.828 44.025 45.100 -0.412 0.000 0.934 216 G HN 0.430 nan 8.290 nan 0.000 0.476 217 Y N -0.092 119.910 120.300 -0.496 0.000 2.330 217 Y HA 0.574 5.126 4.550 0.003 0.000 0.336 217 Y C 0.952 176.360 175.900 -0.820 0.000 1.036 217 Y CA -0.568 57.159 58.100 -0.622 0.000 1.125 217 Y CB 2.345 40.342 38.460 -0.772 0.000 1.194 217 Y HN 0.728 nan 8.280 nan 0.000 0.469 218 G N 1.357 110.036 108.800 -0.202 0.000 2.658 218 G HA2 0.515 4.477 3.960 0.003 0.000 0.292 218 G HA3 0.515 4.477 3.960 0.003 0.000 0.292 218 G C -1.681 173.455 174.900 0.393 0.000 1.320 218 G CA -0.761 44.360 45.100 0.035 0.000 0.933 218 G HN 0.393 nan 8.290 nan 0.000 0.476 219 V N 0.733 120.909 119.914 0.436 0.000 2.455 219 V HA 0.520 4.642 4.120 0.003 0.000 0.273 219 V C 1.201 177.388 176.094 0.154 0.000 1.045 219 V CA 0.103 62.582 62.300 0.298 0.000 0.976 219 V CB 0.855 32.798 31.823 0.200 0.000 0.993 219 V HN 0.906 nan 8.190 nan 0.000 0.475 220 G N 3.584 112.388 108.800 0.005 0.000 2.448 220 G HA2 0.611 4.573 3.960 0.003 0.000 0.285 220 G HA3 0.611 4.573 3.960 0.003 0.000 0.285 220 G C -0.049 174.703 174.900 -0.248 0.000 1.176 220 G CA 0.164 45.070 45.100 -0.324 0.000 0.852 220 G HN 0.865 nan 8.290 nan 0.000 0.530 221 T N -0.650 113.725 114.554 -0.298 0.000 2.864 221 T HA 0.706 5.058 4.350 0.003 0.000 0.299 221 T C -3.166 171.398 174.700 -0.227 0.000 1.166 221 T CA -1.785 60.199 62.100 -0.194 0.000 1.007 221 T CB 2.347 71.158 68.868 -0.095 0.000 1.219 221 T HN 0.263 nan 8.240 nan 0.000 0.506 222 P HA 0.273 nan 4.420 nan 0.000 0.269 222 P C -0.254 176.972 177.300 -0.123 0.000 1.215 222 P CA -0.601 62.380 63.100 -0.198 0.000 0.780 222 P CB 0.214 31.833 31.700 -0.135 0.000 0.898 223 M N 2.532 122.046 119.600 -0.143 0.000 2.261 223 M HA 0.256 4.738 4.480 0.003 0.000 0.350 223 M C 1.281 177.568 176.300 -0.022 0.000 1.343 223 M CA 1.827 57.074 55.300 -0.089 0.000 1.003 223 M CB -1.205 31.339 32.600 -0.094 0.000 1.848 223 M HN 0.695 nan 8.290 nan 0.000 0.456 224 G N 2.663 111.451 108.800 -0.020 0.000 2.184 224 G HA2 -0.270 3.692 3.960 0.003 0.000 0.264 224 G HA3 -0.270 3.692 3.960 0.003 0.000 0.264 224 G C 0.257 175.160 174.900 0.004 0.000 0.975 224 G CA 0.547 45.645 45.100 -0.003 0.000 0.642 224 G HN 1.130 nan 8.290 nan 0.000 0.536 225 S N 0.934 116.642 115.700 0.014 0.000 2.576 225 S HA 0.555 5.027 4.470 0.003 0.000 0.276 225 S C -0.049 174.551 174.600 -0.000 0.000 1.339 225 S CA -0.236 57.980 58.200 0.027 0.000 1.039 225 S CB 1.582 64.823 63.200 0.069 0.000 0.902 225 S HN 0.173 nan 8.310 nan 0.000 0.516 226 P HA 0.056 nan 4.420 nan 0.000 0.240 226 P C 0.507 177.708 177.300 -0.165 0.000 1.190 226 P CA 0.627 63.651 63.100 -0.125 0.000 0.781 226 P CB -0.107 31.469 31.700 -0.207 0.000 0.931 227 Y N -0.001 120.272 120.300 -0.045 0.000 2.457 227 Y HA 0.020 4.572 4.550 0.003 0.000 0.292 227 Y C 2.870 178.746 175.900 -0.039 0.000 1.125 227 Y CA 0.373 58.438 58.100 -0.059 0.000 1.254 227 Y CB -0.307 38.078 38.460 -0.124 0.000 1.012 227 Y HN -0.183 nan 8.280 nan 0.000 0.555 228 R N 0.996 121.552 120.500 0.095 0.000 2.083 228 R HA -0.188 4.154 4.340 0.003 0.000 0.237 228 R C 1.207 177.546 176.300 0.065 0.000 1.137 228 R CA 2.073 58.212 56.100 0.066 0.000 0.951 228 R CB -0.531 29.789 30.300 0.033 0.000 0.851 228 R HN 0.362 nan 8.270 nan 0.000 0.434 229 D N 0.328 120.752 120.400 0.041 0.000 2.183 229 D HA -0.103 4.539 4.640 0.003 0.000 0.203 229 D C 1.864 178.194 176.300 0.049 0.000 0.969 229 D CA 0.921 54.944 54.000 0.037 0.000 0.842 229 D CB 0.080 40.888 40.800 0.014 0.000 0.957 229 D HN 0.318 nan 8.370 nan 0.000 0.484 230 K N 0.542 120.975 120.400 0.054 0.000 2.026 230 K HA -0.071 4.251 4.320 0.003 0.000 0.208 230 K C 2.341 179.012 176.600 0.119 0.000 1.048 230 K CA 0.687 57.024 56.287 0.083 0.000 0.929 230 K CB 0.002 32.562 32.500 0.100 0.000 0.713 230 K HN 0.143 nan 8.250 nan 0.000 0.439 231 I N 0.973 121.623 120.570 0.134 0.000 2.226 231 I HA -0.263 3.909 4.170 0.003 0.000 0.245 231 I C 2.230 178.421 176.117 0.122 0.000 1.100 231 I CA 1.233 62.614 61.300 0.136 0.000 1.374 231 I CB -0.409 37.664 38.000 0.121 0.000 1.057 231 I HN 0.189 nan 8.210 nan 0.000 0.413 232 T N 1.043 115.662 114.554 0.107 0.000 2.759 232 T HA -0.161 4.191 4.350 0.003 0.000 0.269 232 T C 1.843 176.594 174.700 0.086 0.000 1.042 232 T CA 1.402 63.561 62.100 0.099 0.000 1.140 232 T CB -0.231 68.684 68.868 0.078 0.000 0.864 232 T HN 0.270 nan 8.240 nan 0.000 0.455 233 I N 0.744 121.361 120.570 0.077 0.000 2.546 233 I HA -0.073 4.099 4.170 0.003 0.000 0.255 233 I C 2.679 178.839 176.117 0.072 0.000 1.163 233 I CA 0.633 61.973 61.300 0.066 0.000 1.457 233 I CB -0.278 37.756 38.000 0.056 0.000 1.092 233 I HN 0.189 nan 8.210 nan 0.000 0.434 234 A N 0.908 123.781 122.820 0.087 0.000 1.930 234 A HA -0.069 4.253 4.320 0.003 0.000 0.215 234 A C 2.226 179.859 177.584 0.082 0.000 1.176 234 A CA 1.037 53.125 52.037 0.085 0.000 0.632 234 A CB -0.553 18.510 19.000 0.105 0.000 0.819 234 A HN 0.324 nan 8.150 nan 0.000 0.445 235 I N -0.617 120.014 120.570 0.102 0.000 2.315 235 I HA -0.296 3.876 4.170 0.003 0.000 0.248 235 I C 2.369 178.548 176.117 0.103 0.000 1.117 235 I CA 0.812 62.184 61.300 0.120 0.000 1.404 235 I CB -0.351 37.752 38.000 0.172 0.000 1.071 235 I HN 0.368 nan 8.210 nan 0.000 0.419 236 C N -0.035 119.316 119.300 0.084 0.000 2.446 236 C HA -0.177 4.285 4.460 0.003 0.000 0.277 236 C C 2.862 177.887 174.990 0.059 0.000 1.275 236 C CA 0.928 59.987 59.018 0.068 0.000 1.727 236 C CB -0.963 26.810 27.740 0.055 0.000 2.010 236 C HN 0.537 nan 8.230 nan 0.000 0.486 237 Q N 0.340 120.173 119.800 0.056 0.000 2.050 237 Q HA -0.170 4.172 4.340 0.003 0.000 0.202 237 Q C 2.183 178.212 176.000 0.049 0.000 0.980 237 Q CA 1.550 57.381 55.803 0.047 0.000 0.840 237 Q CB -0.205 28.559 28.738 0.043 0.000 0.898 237 Q HN 0.655 nan 8.270 nan 0.000 0.424 238 L N 0.469 121.726 121.223 0.056 0.000 2.083 238 L HA -0.230 4.112 4.340 0.003 0.000 0.209 238 L C 2.764 179.680 176.870 0.076 0.000 1.083 238 L CA 1.499 56.374 54.840 0.059 0.000 0.752 238 L CB -0.505 41.588 42.059 0.057 0.000 0.899 238 L HN 0.447 nan 8.230 nan 0.000 0.433 239 Q N 0.034 119.885 119.800 0.084 0.000 2.016 239 Q HA -0.212 4.130 4.340 0.003 0.000 0.200 239 Q C 2.095 178.133 176.000 0.064 0.000 0.978 239 Q CA 1.232 57.087 55.803 0.088 0.000 0.833 239 Q CB 0.070 28.860 28.738 0.086 0.000 0.895 239 Q HN 0.382 nan 8.270 nan 0.000 0.427 240 E N 0.801 121.030 120.200 0.050 0.000 2.086 240 E HA -0.245 4.107 4.350 0.003 0.000 0.205 240 E C 1.626 178.246 176.600 0.034 0.000 1.027 240 E CA 1.908 58.329 56.400 0.035 0.000 0.830 240 E CB -0.146 29.573 29.700 0.032 0.000 0.751 240 E HN 0.568 nan 8.360 nan 0.000 0.456 241 E N -0.825 119.399 120.200 0.040 0.000 2.516 241 E HA 0.027 4.379 4.350 0.003 0.000 0.199 241 E C 1.248 177.879 176.600 0.050 0.000 1.069 241 E CA 0.407 56.831 56.400 0.039 0.000 0.876 241 E CB 0.033 29.756 29.700 0.038 0.000 0.843 241 E HN 0.438 nan 8.360 nan 0.000 0.530 242 G N 1.849 110.688 108.800 0.064 0.000 2.184 242 G HA2 -0.376 3.586 3.960 0.003 0.000 0.264 242 G HA3 -0.376 3.586 3.960 0.003 0.000 0.264 242 G C 0.975 175.960 174.900 0.141 0.000 0.975 242 G CA 0.761 45.918 45.100 0.095 0.000 0.642 242 G HN 0.268 nan 8.290 nan 0.000 0.536 243 K N -0.138 120.324 120.400 0.104 0.000 2.057 243 K HA 0.138 4.460 4.320 0.003 0.000 0.206 243 K C 2.597 179.266 176.600 0.115 0.000 1.050 243 K CA 1.323 57.666 56.287 0.092 0.000 0.935 243 K CB -0.255 32.277 32.500 0.053 0.000 0.715 243 K HN 0.462 nan 8.250 nan 0.000 0.439 244 L N 0.098 121.404 121.223 0.139 0.000 2.043 244 L HA -0.269 4.073 4.340 0.003 0.000 0.212 244 L C 2.640 179.662 176.870 0.253 0.000 1.075 244 L CA 1.721 56.683 54.840 0.203 0.000 0.752 244 L CB -0.713 41.488 42.059 0.236 0.000 0.891 244 L HN 0.347 nan 8.230 nan 0.000 0.432 245 H N -0.463 118.687 119.070 0.133 0.000 2.353 245 H HA -0.164 4.394 4.556 0.003 0.000 0.300 245 H C 2.291 177.698 175.328 0.131 0.000 1.090 245 H CA 1.571 57.687 56.048 0.115 0.000 1.327 245 H CB 0.184 29.988 29.762 0.070 0.000 1.383 245 H HN 0.056 nan 8.280 nan 0.000 0.508 246 M N -0.274 119.389 119.600 0.106 0.000 2.175 246 M HA -0.124 4.358 4.480 0.003 0.000 0.264 246 M C 2.340 178.679 176.300 0.065 0.000 1.063 246 M CA 1.381 56.711 55.300 0.050 0.000 1.119 246 M CB -0.803 31.854 32.600 0.095 0.000 1.377 246 M HN 0.456 nan 8.290 nan 0.000 0.415 247 M N -0.307 119.379 119.600 0.143 0.000 2.086 247 M HA -0.232 4.250 4.480 0.003 0.000 0.261 247 M C 2.255 178.877 176.300 0.537 0.000 1.067 247 M CA 1.691 57.150 55.300 0.265 0.000 1.116 247 M CB -0.472 32.159 32.600 0.051 0.000 1.348 247 M HN 0.151 nan 8.290 nan 0.000 0.407 248 K N 0.593 121.292 120.400 0.498 0.000 2.057 248 K HA -0.227 4.095 4.320 0.003 0.000 0.207 248 K C 1.840 178.611 176.600 0.285 0.000 1.049 248 K CA 1.747 58.273 56.287 0.398 0.000 0.931 248 K CB -0.107 32.389 32.500 -0.006 0.000 0.714 248 K HN 0.283 nan 8.250 nan 0.000 0.440 249 E N 0.520 120.734 120.200 0.024 0.000 2.153 249 E HA -0.238 4.114 4.350 0.003 0.000 0.194 249 E C 1.923 178.583 176.600 0.100 0.000 0.988 249 E CA 1.224 57.641 56.400 0.028 0.000 0.811 249 E CB 0.067 29.717 29.700 -0.084 0.000 0.746 249 E HN 0.261 nan 8.360 nan 0.000 0.466 250 K N -0.368 120.072 120.400 0.068 0.000 2.025 250 K HA -0.154 4.168 4.320 0.003 0.000 0.207 250 K C 1.603 178.086 176.600 -0.195 0.000 1.049 250 K CA 1.460 57.666 56.287 -0.135 0.000 0.933 250 K CB -0.201 32.128 32.500 -0.285 0.000 0.714 250 K HN 0.202 nan 8.250 nan 0.000 0.438 251 W N -0.592 120.865 121.300 0.261 0.000 2.658 251 W HA 0.016 4.679 4.660 0.005 0.000 0.263 251 W C 1.508 178.084 176.519 0.096 0.000 1.274 251 W CA -0.255 57.174 57.345 0.140 0.000 1.343 251 W CB 0.108 29.634 29.460 0.109 0.000 1.106 251 W HN 0.175 nan 8.180 nan 0.000 0.615 252 W N 0.635 122.083 121.300 0.247 0.000 3.220 252 W HA 0.222 4.883 4.660 0.003 0.000 0.328 252 W C 1.278 177.876 176.519 0.131 0.000 1.205 252 W CA -0.166 57.322 57.345 0.238 0.000 1.773 252 W CB -0.451 29.110 29.460 0.168 0.000 1.086 252 W HN -0.375 nan 8.180 nan 0.000 0.622 253 R N 1.304 121.944 120.500 0.234 0.000 2.473 253 R HA 0.364 4.706 4.340 0.003 0.000 0.315 253 R C 0.481 176.826 176.300 0.076 0.000 0.972 253 R CA 1.042 57.208 56.100 0.110 0.000 1.047 253 R CB -0.604 29.711 30.300 0.025 0.000 0.932 253 R HN 0.231 nan 8.270 nan 0.000 0.411 254 G N -0.162 108.674 108.800 0.059 0.000 3.716 254 G HA2 0.360 4.322 3.960 0.003 0.000 0.243 254 G HA3 0.360 4.322 3.960 0.003 0.000 0.243 254 G C 0.117 175.022 174.900 0.008 0.000 3.921 254 G CA 0.111 45.218 45.100 0.012 0.000 0.492 254 G HN 1.193 nan 8.290 nan 0.000 0.256 255 N N 0.355 119.064 118.700 0.014 0.000 2.715 255 N HA 0.352 5.094 4.740 0.003 0.000 0.254 255 N C 1.921 177.430 175.510 -0.001 0.000 1.306 255 N CA 1.043 54.100 53.050 0.013 0.000 0.956 255 N CB -0.061 38.436 38.487 0.016 0.000 1.296 255 N HN 1.015 nan 8.380 nan 0.000 0.512 256 G N -0.735 108.056 108.800 -0.015 0.000 2.480 256 G HA2 -0.094 3.868 3.960 0.003 0.000 0.216 256 G HA3 -0.094 3.868 3.960 0.003 0.000 0.216 256 G C 0.793 175.683 174.900 -0.017 0.000 1.200 256 G CA 1.461 46.547 45.100 -0.024 0.000 0.782 256 G HN 0.631 nan 8.290 nan 0.000 0.554 257 c N 0.809 119.399 118.600 -0.016 0.000 2.401 257 c HA 0.625 5.197 4.570 0.003 0.000 0.356 257 c C -1.871 172.219 174.090 0.001 0.000 1.192 257 c CA -1.303 55.020 56.329 -0.009 0.000 2.028 257 c CB 1.659 44.162 42.510 -0.012 0.000 2.344 257 c HN 0.368 nan 8.230 nan 0.000 0.525 258 P HA 0.309 nan 4.420 nan 0.000 0.279 258 P C -0.654 176.653 177.300 0.011 0.000 1.239 258 P CA 0.285 63.389 63.100 0.007 0.000 0.789 258 P CB 1.066 32.769 31.700 0.005 0.000 0.933 259 S N 0.000 115.709 115.700 0.015 0.000 2.498 259 S HA 0.000 4.472 4.470 0.003 0.000 0.327 259 S CA 0.000 58.211 58.200 0.018 0.000 1.107 259 S CB 0.000 63.215 63.200 0.025 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517