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 3h78_1_B DATA FIRST_RESID -6 DATA SEQUENCE SENLYFQGNP ILAGLGFSLP KRQVSNHDLV GRINTSDEFI VERTGVRTRY DATA SEQUENCE HVEPEQAVSA LMVPAARQAI EAAGLLPEDI DLLLVNTLSP DHHDPSQACL DATA SEQUENCE IQPLLGLRHI PVLDIRAQAS GLLYGLQMAR GQILAGLARH VLVVCGEVLS DATA SEQUENCE KRMDCSDRGR NLSILLGDGA GAVVVSAGES LEDGLLDLRL GADGNYFDLL DATA SEQUENCE MTAAPGSASP TFLDENVLRE GGGEFLMRGR PMFEHASQTL VRIAGEMLAA DATA SEQUENCE HELTLDDIDH VICHQPNLRI LDAVQEQLGI PQHKFAVTVD RLGNMASAST DATA SEQUENCE PVTLAMFWPD IQPGQRVLVL TYGSGATWGA ALYRKP 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 -6 S HA 0.000 nan 4.470 nan 0.000 0.327 -6 S C 0.000 174.565 174.600 -0.059 0.000 1.055 -6 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 -6 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 -5 E N 2.819 122.984 120.200 -0.059 0.000 2.829 -5 E HA -0.053 4.268 4.350 -0.048 0.000 0.264 -5 E C 0.347 176.859 176.600 -0.147 0.000 0.922 -5 E CA 0.646 56.996 56.400 -0.083 0.000 0.960 -5 E CB 0.267 29.931 29.700 -0.060 0.000 0.918 -5 E HN 0.376 nan 8.360 nan 0.000 0.497 -4 N N 2.332 120.886 118.700 -0.243 0.000 2.492 -4 N HA 0.090 4.802 4.740 -0.048 0.000 0.262 -4 N C -0.704 174.529 175.510 -0.461 0.000 1.202 -4 N CA -0.197 52.563 53.050 -0.483 0.000 0.926 -4 N CB 0.582 38.492 38.487 -0.961 0.000 1.078 -4 N HN 0.233 nan 8.380 nan 0.000 0.454 -3 L N 5.158 126.158 121.223 -0.371 0.000 2.337 -3 L HA 0.382 4.694 4.340 -0.048 0.000 0.269 -3 L C -1.199 175.623 176.870 -0.080 0.000 1.018 -3 L CA -0.545 54.191 54.840 -0.174 0.000 0.876 -3 L CB -0.294 41.712 42.059 -0.089 0.000 1.236 -3 L HN 0.533 nan 8.230 nan 0.000 0.436 -2 Y N 1.252 121.559 120.300 0.011 0.000 2.670 -2 Y HA 0.538 5.059 4.550 -0.048 0.000 0.334 -2 Y C -0.278 175.647 175.900 0.042 0.000 1.185 -2 Y CA -1.960 56.091 58.100 -0.082 0.000 1.053 -2 Y CB 0.666 39.010 38.460 -0.192 0.000 1.298 -2 Y HN 0.196 nan 8.280 nan 0.000 0.459 -1 F N 0.033 120.083 119.950 0.167 0.000 3.090 -1 F HA -0.229 4.269 4.527 -0.048 0.000 0.282 -1 F C 0.024 175.863 175.800 0.064 0.000 0.923 -1 F CA 0.313 58.343 58.000 0.050 0.000 0.977 -1 F CB -1.430 37.549 39.000 -0.034 0.000 0.954 -1 F HN 0.489 nan 8.300 nan 0.000 0.695 0 Q N 0.808 120.698 119.800 0.149 0.000 2.332 0 Q HA 0.467 4.778 4.340 -0.048 0.000 0.263 0 Q C 0.964 177.014 176.000 0.084 0.000 0.979 0 Q CA 0.674 56.541 55.803 0.106 0.000 0.885 0 Q CB 1.137 29.913 28.738 0.062 0.000 1.218 0 Q HN 0.408 nan 8.270 nan 0.000 0.405 1 G N 2.494 111.338 108.800 0.075 0.000 2.616 1 G HA2 0.105 4.037 3.960 -0.048 0.000 0.268 1 G HA3 0.105 4.037 3.960 -0.048 0.000 0.268 1 G C 0.050 174.974 174.900 0.040 0.000 1.213 1 G CA -0.612 44.521 45.100 0.055 0.000 0.926 1 G HN 0.527 nan 8.290 nan 0.000 0.523 2 N N 0.971 119.687 118.700 0.026 0.000 2.513 2 N HA 0.211 4.922 4.740 -0.048 0.000 0.268 2 N C -2.377 173.160 175.510 0.044 0.000 1.180 2 N CA -0.813 52.252 53.050 0.024 0.000 0.948 2 N CB 1.008 39.490 38.487 -0.007 0.000 1.083 2 N HN 0.134 nan 8.380 nan 0.000 0.455 3 P HA 0.084 nan 4.420 nan 0.000 0.268 3 P C -0.141 177.255 177.300 0.160 0.000 1.208 3 P CA 0.048 63.202 63.100 0.091 0.000 0.777 3 P CB 0.507 32.255 31.700 0.080 0.000 0.875 4 I N -1.479 119.202 120.570 0.186 0.000 2.648 4 I HA 0.444 4.585 4.170 -0.048 0.000 0.304 4 I C -0.600 175.668 176.117 0.251 0.000 1.009 4 I CA -1.255 60.230 61.300 0.309 0.000 1.114 4 I CB 1.366 39.515 38.000 0.249 0.000 1.293 4 I HN 0.028 nan 8.210 nan 0.000 0.449 5 L N 4.763 126.139 121.223 0.254 0.000 2.385 5 L HA 0.330 4.641 4.340 -0.048 0.000 0.285 5 L C 1.356 178.231 176.870 0.008 0.000 1.125 5 L CA -0.230 54.567 54.840 -0.071 0.000 0.890 5 L CB 0.993 42.745 42.059 -0.512 0.000 1.251 5 L HN 0.938 nan 8.230 nan 0.000 0.445 6 A N 2.900 125.736 122.820 0.027 0.000 2.016 6 A HA 0.326 4.618 4.320 -0.048 0.000 0.217 6 A C 1.079 178.667 177.584 0.006 0.000 1.162 6 A CA 1.025 53.101 52.037 0.065 0.000 0.662 6 A CB 0.031 19.079 19.000 0.081 0.000 0.812 6 A HN 0.696 nan 8.150 nan 0.000 0.450 7 G N -1.404 107.339 108.800 -0.094 0.000 2.742 7 G HA2 0.535 4.467 3.960 -0.048 0.000 0.296 7 G HA3 0.535 4.467 3.960 -0.048 0.000 0.296 7 G C -1.665 173.098 174.900 -0.229 0.000 1.436 7 G CA -0.484 44.541 45.100 -0.124 0.000 0.928 7 G HN 0.149 nan 8.290 nan 0.000 0.520 8 L N 0.325 121.398 121.223 -0.250 0.000 2.371 8 L HA 0.958 5.269 4.340 -0.048 0.000 0.262 8 L C 0.549 177.369 176.870 -0.082 0.000 1.006 8 L CA -0.331 54.359 54.840 -0.249 0.000 0.818 8 L CB 2.622 44.402 42.059 -0.464 0.000 1.354 8 L HN 0.963 nan 8.230 nan 0.000 0.415 9 G N 0.648 109.437 108.800 -0.018 0.000 2.704 9 G HA2 0.761 4.692 3.960 -0.048 0.000 0.293 9 G HA3 0.761 4.692 3.960 -0.048 0.000 0.293 9 G C -1.872 173.120 174.900 0.152 0.000 1.421 9 G CA -0.490 44.629 45.100 0.032 0.000 0.870 9 G HN 0.541 nan 8.290 nan 0.000 0.492 10 F N -1.092 118.830 119.950 -0.046 0.000 2.668 10 F HA 0.883 5.383 4.527 -0.044 0.000 0.309 10 F C -0.664 175.117 175.800 -0.032 0.000 1.117 10 F CA -1.348 56.631 58.000 -0.034 0.000 0.951 10 F CB 2.096 41.080 39.000 -0.027 0.000 1.323 10 F HN 0.664 nan 8.300 nan 0.000 0.451 11 S N 2.191 117.921 115.700 0.051 0.000 2.572 11 S HA 0.800 5.242 4.470 -0.048 0.000 0.274 11 S C -1.694 172.956 174.600 0.084 0.000 1.150 11 S CA -0.548 57.623 58.200 -0.049 0.000 0.944 11 S CB 1.084 64.246 63.200 -0.063 0.000 1.071 11 S HN 0.784 nan 8.310 nan 0.000 0.479 12 L N 4.629 125.886 121.223 0.057 0.000 2.354 12 L HA 0.647 4.959 4.340 -0.048 0.000 0.269 12 L C -2.145 174.755 176.870 0.050 0.000 1.005 12 L CA -2.313 52.568 54.840 0.068 0.000 0.819 12 L CB 2.168 44.229 42.059 0.003 0.000 1.311 12 L HN 0.488 nan 8.230 nan 0.000 0.423 13 P HA 0.186 nan 4.420 nan 0.000 0.274 13 P C -0.176 177.237 177.300 0.189 0.000 1.246 13 P CA -0.551 62.635 63.100 0.143 0.000 0.795 13 P CB 0.837 32.650 31.700 0.190 0.000 1.006 14 K N 0.266 120.762 120.400 0.160 0.000 2.103 14 K HA -0.052 4.239 4.320 -0.048 0.000 0.204 14 K C 0.996 177.750 176.600 0.257 0.000 1.052 14 K CA 0.789 57.179 56.287 0.172 0.000 0.945 14 K CB -0.126 32.434 32.500 0.100 0.000 0.722 14 K HN 0.416 nan 8.250 nan 0.000 0.443 15 R N 2.642 123.262 120.500 0.200 0.000 2.288 15 R HA 0.012 4.324 4.340 -0.048 0.000 0.330 15 R C -0.141 176.124 176.300 -0.059 0.000 1.069 15 R CA 0.042 56.198 56.100 0.094 0.000 0.941 15 R CB 0.326 30.666 30.300 0.066 0.000 0.998 15 R HN 0.061 nan 8.270 nan 0.000 0.452 16 Q N 3.786 123.456 119.800 -0.217 0.000 2.296 16 Q HA 0.184 4.495 4.340 -0.048 0.000 0.262 16 Q C -1.216 174.527 176.000 -0.428 0.000 0.981 16 Q CA -0.363 55.029 55.803 -0.685 0.000 0.905 16 Q CB 1.219 29.680 28.738 -0.463 0.000 1.186 16 Q HN 0.420 nan 8.270 nan 0.000 0.399 17 V N 4.444 124.048 119.914 -0.516 0.000 2.350 17 V HA 0.242 4.334 4.120 -0.048 0.000 0.285 17 V C 0.035 175.968 176.094 -0.269 0.000 1.014 17 V CA -0.536 61.542 62.300 -0.369 0.000 0.831 17 V CB 1.249 32.726 31.823 -0.576 0.000 1.000 17 V HN 0.920 nan 8.190 nan 0.000 0.433 18 S N 3.772 119.384 115.700 -0.147 0.000 2.669 18 S HA 0.314 4.755 4.470 -0.048 0.000 0.270 18 S C 0.997 175.581 174.600 -0.028 0.000 1.225 18 S CA -0.641 57.516 58.200 -0.071 0.000 0.991 18 S CB 0.937 64.129 63.200 -0.012 0.000 0.987 18 S HN 0.583 nan 8.310 nan 0.000 0.552 19 N N 0.969 119.675 118.700 0.010 0.000 2.104 19 N HA -0.178 4.533 4.740 -0.048 0.000 0.190 19 N C 1.490 177.033 175.510 0.056 0.000 1.024 19 N CA 1.920 54.992 53.050 0.037 0.000 0.853 19 N CB -1.141 37.379 38.487 0.054 0.000 1.008 19 N HN 0.900 nan 8.380 nan 0.000 0.424 20 H N 1.021 120.083 119.070 -0.012 0.000 2.422 20 H HA -0.056 4.470 4.556 -0.049 0.000 0.298 20 H C 1.010 176.331 175.328 -0.013 0.000 1.098 20 H CA 1.505 57.548 56.048 -0.009 0.000 1.315 20 H CB -0.027 29.729 29.762 -0.011 0.000 1.382 20 H HN 0.115 nan 8.280 nan 0.000 0.523 21 D N -0.331 120.065 120.400 -0.007 0.000 2.221 21 D HA -0.117 4.494 4.640 -0.048 0.000 0.204 21 D C 1.536 177.792 176.300 -0.074 0.000 0.982 21 D CA 0.671 54.639 54.000 -0.052 0.000 0.857 21 D CB 0.074 40.851 40.800 -0.038 0.000 0.934 21 D HN 0.331 nan 8.370 nan 0.000 0.475 22 L N -0.139 121.049 121.223 -0.059 0.000 2.477 22 L HA 0.022 4.334 4.340 -0.048 0.000 0.220 22 L C 2.210 179.045 176.870 -0.058 0.000 1.106 22 L CA 0.425 55.245 54.840 -0.033 0.000 0.851 22 L CB -0.223 41.839 42.059 0.006 0.000 0.994 22 L HN -0.125 nan 8.230 nan 0.000 0.462 23 V N -0.238 119.611 119.914 -0.109 0.000 2.407 23 V HA -0.116 3.976 4.120 -0.048 0.000 0.248 23 V C 1.873 177.897 176.094 -0.116 0.000 1.055 23 V CA 1.610 63.841 62.300 -0.115 0.000 1.049 23 V CB -1.081 30.651 31.823 -0.151 0.000 0.662 23 V HN 0.516 nan 8.190 nan 0.000 0.455 24 G N -0.760 107.953 108.800 -0.145 0.000 3.574 24 G HA2 0.307 4.238 3.960 -0.048 0.000 0.262 24 G HA3 0.307 4.238 3.960 -0.048 0.000 0.262 24 G C 0.910 175.774 174.900 -0.059 0.000 1.231 24 G CA 0.113 45.154 45.100 -0.098 0.000 1.608 24 G HN 0.425 nan 8.290 nan 0.000 0.628 25 R N -1.097 119.375 120.500 -0.047 0.000 2.517 25 R HA 0.147 4.458 4.340 -0.048 0.000 0.076 25 R C -0.453 175.835 176.300 -0.020 0.000 0.836 25 R CA -0.110 55.975 56.100 -0.025 0.000 2.702 25 R CB 0.255 30.547 30.300 -0.012 0.000 1.407 25 R HN 0.267 nan 8.270 nan 0.000 0.512 26 I N 2.454 123.009 120.570 -0.025 0.000 2.474 26 I HA 0.317 4.459 4.170 -0.048 0.000 0.294 26 I C -0.750 175.339 176.117 -0.047 0.000 1.005 26 I CA -1.111 60.174 61.300 -0.025 0.000 1.113 26 I CB 1.893 39.889 38.000 -0.006 0.000 1.289 26 I HN 0.047 nan 8.210 nan 0.000 0.436 27 N N 4.219 122.883 118.700 -0.060 0.000 2.744 27 N HA 0.108 4.819 4.740 -0.048 0.000 0.290 27 N C -0.259 175.166 175.510 -0.141 0.000 1.206 27 N CA 0.244 53.242 53.050 -0.087 0.000 1.119 27 N CB 0.232 38.669 38.487 -0.083 0.000 1.449 27 N HN 0.653 nan 8.380 nan 0.000 0.514 28 T N -1.358 113.122 114.554 -0.122 0.000 2.645 28 T HA 0.601 4.923 4.350 -0.048 0.000 0.300 28 T C -1.346 173.320 174.700 -0.058 0.000 1.210 28 T CA -0.558 61.446 62.100 -0.160 0.000 1.034 28 T CB 0.856 69.663 68.868 -0.102 0.000 1.537 28 T HN 0.269 nan 8.240 nan 0.000 0.492 29 S N 0.256 115.971 115.700 0.025 0.000 2.564 29 S HA 0.437 4.878 4.470 -0.048 0.000 0.274 29 S C 0.428 175.109 174.600 0.135 0.000 1.124 29 S CA -0.389 57.859 58.200 0.079 0.000 0.869 29 S CB 1.695 64.944 63.200 0.082 0.000 1.105 29 S HN 0.752 nan 8.310 nan 0.000 0.472 30 D N 1.050 121.515 120.400 0.108 0.000 2.158 30 D HA -0.173 4.438 4.640 -0.048 0.000 0.197 30 D C 1.357 177.711 176.300 0.090 0.000 0.995 30 D CA 2.021 56.080 54.000 0.099 0.000 0.846 30 D CB 0.012 40.870 40.800 0.098 0.000 0.941 30 D HN 0.673 nan 8.370 nan 0.000 0.456 31 E N -0.828 119.430 120.200 0.096 0.000 2.072 31 E HA -0.025 4.296 4.350 -0.048 0.000 0.190 31 E C 1.803 178.456 176.600 0.089 0.000 0.982 31 E CA 0.491 56.936 56.400 0.075 0.000 0.803 31 E CB -0.578 29.163 29.700 0.069 0.000 0.755 31 E HN 0.402 nan 8.360 nan 0.000 0.453 32 F N 0.924 120.872 119.950 -0.002 0.000 2.126 32 F HA -0.177 4.331 4.527 -0.031 0.000 0.299 32 F C 1.802 177.597 175.800 -0.009 0.000 1.096 32 F CA 1.390 59.385 58.000 -0.008 0.000 1.255 32 F CB -0.067 38.929 39.000 -0.007 0.000 0.997 32 F HN -0.048 nan 8.300 nan 0.000 0.479 33 I N -0.764 119.893 120.570 0.145 0.000 2.163 33 I HA -0.285 3.857 4.170 -0.048 0.000 0.240 33 I C 2.271 178.356 176.117 -0.053 0.000 1.081 33 I CA 1.245 62.575 61.300 0.049 0.000 1.353 33 I CB -0.758 37.308 38.000 0.110 0.000 1.054 33 I HN -0.035 nan 8.210 nan 0.000 0.407 34 V N 0.768 120.667 119.914 -0.026 0.000 2.343 34 V HA -0.276 3.815 4.120 -0.048 0.000 0.247 34 V C 2.524 178.569 176.094 -0.082 0.000 1.051 34 V CA 2.216 64.493 62.300 -0.038 0.000 1.036 34 V CB -0.625 31.190 31.823 -0.014 0.000 0.654 34 V HN 0.437 nan 8.190 nan 0.000 0.451 35 E N 0.596 120.729 120.200 -0.111 0.000 2.072 35 E HA -0.207 4.115 4.350 -0.048 0.000 0.191 35 E C 2.354 178.830 176.600 -0.207 0.000 0.985 35 E CA 1.493 57.810 56.400 -0.138 0.000 0.801 35 E CB -0.249 29.377 29.700 -0.124 0.000 0.750 35 E HN 0.444 nan 8.360 nan 0.000 0.452 36 R N -1.059 119.238 120.500 -0.338 0.000 2.210 36 R HA 0.017 4.328 4.340 -0.048 0.000 0.203 36 R C 1.405 177.550 176.300 -0.258 0.000 1.010 36 R CA 1.594 57.454 56.100 -0.399 0.000 1.008 36 R CB 0.145 29.986 30.300 -0.766 0.000 0.923 36 R HN 0.391 nan 8.270 nan 0.000 0.469 37 T N -6.106 108.338 114.554 -0.184 0.000 2.966 37 T HA 0.234 4.555 4.350 -0.048 0.000 0.254 37 T C 1.238 175.903 174.700 -0.058 0.000 0.961 37 T CA 0.574 62.615 62.100 -0.098 0.000 0.915 37 T CB 0.980 69.812 68.868 -0.060 0.000 1.186 37 T HN 0.231 nan 8.240 nan 0.000 0.505 38 G N 1.255 110.020 108.800 -0.059 0.000 2.205 38 G HA2 -0.237 3.695 3.960 -0.048 0.000 0.261 38 G HA3 -0.237 3.695 3.960 -0.048 0.000 0.261 38 G C 0.098 174.990 174.900 -0.013 0.000 0.980 38 G CA 0.063 45.142 45.100 -0.034 0.000 0.632 38 G HN 0.833 nan 8.290 nan 0.000 0.533 39 V N 1.897 121.807 119.914 -0.008 0.000 2.508 39 V HA 0.378 4.470 4.120 -0.048 0.000 0.281 39 V C 1.547 177.647 176.094 0.011 0.000 1.041 39 V CA 0.163 62.469 62.300 0.011 0.000 1.016 39 V CB 1.357 33.192 31.823 0.020 0.000 0.984 39 V HN 0.356 nan 8.190 nan 0.000 0.478 40 R N 2.392 122.901 120.500 0.015 0.000 2.140 40 R HA 0.194 4.505 4.340 -0.048 0.000 0.200 40 R C 0.723 177.018 176.300 -0.008 0.000 1.069 40 R CA 0.935 57.041 56.100 0.010 0.000 1.088 40 R CB 0.403 30.713 30.300 0.017 0.000 1.012 40 R HN 0.804 nan 8.270 nan 0.000 0.500 41 T N -0.387 114.161 114.554 -0.010 0.000 2.865 41 T HA 0.765 5.086 4.350 -0.048 0.000 0.294 41 T C -0.784 173.881 174.700 -0.058 0.000 1.119 41 T CA -0.992 61.059 62.100 -0.081 0.000 1.007 41 T CB 2.744 71.537 68.868 -0.125 0.000 1.225 41 T HN -0.029 nan 8.240 nan 0.000 0.515 42 R N -0.649 119.741 120.500 -0.183 0.000 2.817 42 R HA 0.684 4.996 4.340 -0.048 0.000 0.268 42 R C -1.846 174.266 176.300 -0.314 0.000 1.027 42 R CA -0.907 55.151 56.100 -0.072 0.000 0.928 42 R CB 0.828 31.114 30.300 -0.023 0.000 1.228 42 R HN 0.719 nan 8.270 nan 0.000 0.469 43 Y N -0.088 120.226 120.300 0.023 0.000 2.364 43 Y HA 0.461 4.982 4.550 -0.050 0.000 0.340 43 Y C -0.062 175.976 175.900 0.230 0.000 0.975 43 Y CA -0.392 57.741 58.100 0.056 0.000 1.089 43 Y CB 1.918 40.425 38.460 0.078 0.000 1.192 43 Y HN 0.370 nan 8.280 nan 0.000 0.454 44 H N 1.670 120.811 119.070 0.118 0.000 2.538 44 H HA 0.479 5.007 4.556 -0.048 0.000 0.353 44 H C -0.504 174.875 175.328 0.084 0.000 1.109 44 H CA -1.472 54.627 56.048 0.084 0.000 1.192 44 H CB 2.052 31.838 29.762 0.041 0.000 1.555 44 H HN 0.587 nan 8.280 nan 0.000 0.518 45 V N 0.464 120.481 119.914 0.172 0.000 3.287 45 V HA 0.068 4.160 4.120 -0.048 0.000 0.306 45 V C 0.537 176.683 176.094 0.087 0.000 1.103 45 V CA -0.629 61.734 62.300 0.105 0.000 1.159 45 V CB 0.811 32.669 31.823 0.058 0.000 1.036 45 V HN 0.664 nan 8.190 nan 0.000 0.487 46 E N 2.977 123.216 120.200 0.065 0.000 2.373 46 E HA 0.263 4.585 4.350 -0.048 0.000 0.263 46 E C -1.752 174.868 176.600 0.032 0.000 1.073 46 E CA -2.240 54.189 56.400 0.049 0.000 0.894 46 E CB 0.816 30.541 29.700 0.042 0.000 1.008 46 E HN 0.555 nan 8.360 nan 0.000 0.420 47 P HA -0.152 nan 4.420 nan 0.000 0.218 47 P C 0.301 177.607 177.300 0.011 0.000 1.148 47 P CA 1.296 64.406 63.100 0.016 0.000 0.822 47 P CB 0.312 32.021 31.700 0.016 0.000 0.784 48 E N -1.152 119.057 120.200 0.014 0.000 2.482 48 E HA -0.048 4.274 4.350 -0.048 0.000 0.196 48 E C 0.598 177.203 176.600 0.007 0.000 1.047 48 E CA 0.510 56.917 56.400 0.012 0.000 0.869 48 E CB -0.589 29.120 29.700 0.015 0.000 0.836 48 E HN 0.450 nan 8.360 nan 0.000 0.520 49 Q N 0.267 120.072 119.800 0.008 0.000 2.230 49 Q HA 0.633 4.944 4.340 -0.048 0.000 0.253 49 Q C -0.619 175.375 176.000 -0.010 0.000 0.919 49 Q CA -0.660 55.145 55.803 0.004 0.000 0.908 49 Q CB 1.868 30.616 28.738 0.016 0.000 1.245 49 Q HN 0.198 nan 8.270 nan 0.000 0.437 50 A N 1.479 124.285 122.820 -0.023 0.000 2.312 50 A HA 0.359 4.651 4.320 -0.048 0.000 0.310 50 A C 0.581 178.148 177.584 -0.028 0.000 1.139 50 A CA -0.635 51.375 52.037 -0.045 0.000 0.886 50 A CB 0.845 19.790 19.000 -0.090 0.000 1.350 50 A HN 0.609 nan 8.150 nan 0.000 0.479 51 V N 0.915 120.809 119.914 -0.033 0.000 2.594 51 V HA -0.177 3.914 4.120 -0.048 0.000 0.253 51 V C 2.520 178.609 176.094 -0.008 0.000 1.069 51 V CA 3.062 65.355 62.300 -0.011 0.000 1.082 51 V CB -0.823 30.995 31.823 -0.007 0.000 0.680 51 V HN 1.151 nan 8.190 nan 0.000 0.469 52 S N 0.938 116.626 115.700 -0.019 0.000 2.402 52 S HA -0.212 4.229 4.470 -0.048 0.000 0.233 52 S C 2.105 176.703 174.600 -0.005 0.000 1.030 52 S CA 1.507 59.701 58.200 -0.010 0.000 1.003 52 S CB -0.866 62.328 63.200 -0.010 0.000 0.813 52 S HN 0.865 nan 8.310 nan 0.000 0.477 53 A N 1.454 124.271 122.820 -0.004 0.000 2.019 53 A HA 0.161 4.452 4.320 -0.048 0.000 0.219 53 A C 2.246 179.830 177.584 0.001 0.000 1.164 53 A CA 1.359 53.396 52.037 -0.000 0.000 0.644 53 A CB -0.606 18.397 19.000 0.005 0.000 0.805 53 A HN 0.591 nan 8.150 nan 0.000 0.449 54 L N -2.047 119.180 121.223 0.007 0.000 2.221 54 L HA 0.045 4.356 4.340 -0.048 0.000 0.202 54 L C 2.719 179.591 176.870 0.003 0.000 1.074 54 L CA 0.564 55.410 54.840 0.011 0.000 0.795 54 L CB -0.444 41.634 42.059 0.032 0.000 0.960 54 L HN 0.315 nan 8.230 nan 0.000 0.458 55 M N -0.397 119.206 119.600 0.005 0.000 2.117 55 M HA -0.186 4.265 4.480 -0.048 0.000 0.262 55 M C 2.328 178.623 176.300 -0.008 0.000 1.065 55 M CA 1.494 56.795 55.300 0.002 0.000 1.114 55 M CB -0.363 32.238 32.600 0.002 0.000 1.361 55 M HN 0.073 nan 8.290 nan 0.000 0.408 56 V N 1.024 120.932 119.914 -0.010 0.000 2.237 56 V HA -0.185 3.906 4.120 -0.048 0.000 0.245 56 V C -0.533 175.544 176.094 -0.028 0.000 1.046 56 V CA 2.143 64.434 62.300 -0.015 0.000 1.007 56 V CB -2.158 29.659 31.823 -0.010 0.000 0.638 56 V HN 0.298 nan 8.190 nan 0.000 0.445 57 P HA -0.156 nan 4.420 nan 0.000 0.217 57 P C 1.615 178.870 177.300 -0.076 0.000 1.150 57 P CA 2.225 65.289 63.100 -0.061 0.000 0.832 57 P CB -0.109 31.547 31.700 -0.073 0.000 0.787 58 A N 0.721 123.504 122.820 -0.062 0.000 1.877 58 A HA -0.083 4.208 4.320 -0.048 0.000 0.216 58 A C 2.524 180.081 177.584 -0.045 0.000 1.186 58 A CA 2.370 54.374 52.037 -0.056 0.000 0.620 58 A CB -1.582 17.413 19.000 -0.007 0.000 0.822 58 A HN 0.229 nan 8.150 nan 0.000 0.443 59 A N -0.329 122.471 122.820 -0.033 0.000 1.902 59 A HA -0.156 4.136 4.320 -0.048 0.000 0.217 59 A C 2.245 179.806 177.584 -0.039 0.000 1.181 59 A CA 1.534 53.553 52.037 -0.031 0.000 0.623 59 A CB -0.467 18.521 19.000 -0.020 0.000 0.818 59 A HN 0.551 nan 8.150 nan 0.000 0.443 60 R N -0.856 119.618 120.500 -0.042 0.000 2.081 60 R HA -0.180 4.131 4.340 -0.048 0.000 0.235 60 R C 2.564 178.831 176.300 -0.054 0.000 1.131 60 R CA 1.619 57.692 56.100 -0.045 0.000 0.960 60 R CB -0.359 29.916 30.300 -0.043 0.000 0.856 60 R HN 0.784 nan 8.270 nan 0.000 0.436 61 Q N 0.440 120.199 119.800 -0.069 0.000 2.096 61 Q HA -0.186 4.125 4.340 -0.048 0.000 0.204 61 Q C 2.035 177.998 176.000 -0.061 0.000 0.982 61 Q CA 1.815 57.572 55.803 -0.077 0.000 0.850 61 Q CB -0.088 28.579 28.738 -0.118 0.000 0.901 61 Q HN 0.387 nan 8.270 nan 0.000 0.422 62 A N 0.706 123.489 122.820 -0.061 0.000 1.902 62 A HA -0.171 4.120 4.320 -0.048 0.000 0.217 62 A C 1.989 179.535 177.584 -0.063 0.000 1.181 62 A CA 1.410 53.407 52.037 -0.067 0.000 0.623 62 A CB -0.674 18.284 19.000 -0.071 0.000 0.818 62 A HN 0.479 nan 8.150 nan 0.000 0.443 63 I N -0.701 119.835 120.570 -0.058 0.000 2.179 63 I HA -0.278 3.864 4.170 -0.048 0.000 0.242 63 I C 2.594 178.675 176.117 -0.060 0.000 1.088 63 I CA 1.910 63.172 61.300 -0.062 0.000 1.357 63 I CB -0.378 37.589 38.000 -0.055 0.000 1.051 63 I HN 0.522 nan 8.210 nan 0.000 0.409 64 E N 1.196 121.367 120.200 -0.049 0.000 2.051 64 E HA -0.258 4.063 4.350 -0.048 0.000 0.192 64 E C 2.275 178.858 176.600 -0.030 0.000 0.991 64 E CA 1.368 57.744 56.400 -0.039 0.000 0.799 64 E CB -0.071 29.607 29.700 -0.037 0.000 0.748 64 E HN 0.483 nan 8.360 nan 0.000 0.449 65 A N 0.941 123.744 122.820 -0.028 0.000 1.978 65 A HA -0.105 4.187 4.320 -0.048 0.000 0.220 65 A C 2.268 179.852 177.584 -0.000 0.000 1.170 65 A CA 1.681 53.715 52.037 -0.007 0.000 0.636 65 A CB -0.587 18.407 19.000 -0.010 0.000 0.810 65 A HN 0.391 nan 8.150 nan 0.000 0.448 66 A N -1.567 121.237 122.820 -0.026 0.000 2.206 66 A HA 0.394 4.685 4.320 -0.048 0.000 0.211 66 A C 1.759 179.324 177.584 -0.032 0.000 1.158 66 A CA 1.170 53.192 52.037 -0.026 0.000 0.761 66 A CB -1.067 17.897 19.000 -0.060 0.000 0.801 66 A HN 1.933 nan 8.150 nan 0.000 0.473 67 G N -1.020 107.761 108.800 -0.031 0.000 2.246 67 G HA2 -0.211 3.720 3.960 -0.048 0.000 0.273 67 G HA3 -0.211 3.720 3.960 -0.048 0.000 0.273 67 G C -0.059 174.805 174.900 -0.059 0.000 1.055 67 G CA 0.672 45.754 45.100 -0.030 0.000 0.851 67 G HN 0.478 nan 8.290 nan 0.000 0.500 68 L N -1.567 119.603 121.223 -0.087 0.000 2.256 68 L HA 0.805 5.117 4.340 -0.048 0.000 0.261 68 L C 0.680 177.499 176.870 -0.085 0.000 1.022 68 L CA -1.383 53.383 54.840 -0.125 0.000 0.828 68 L CB 1.647 43.570 42.059 -0.227 0.000 1.374 68 L HN 0.038 nan 8.230 nan 0.000 0.436 69 L N 0.262 121.437 121.223 -0.081 0.000 2.322 69 L HA 0.405 4.717 4.340 -0.048 0.000 0.269 69 L C -1.785 175.054 176.870 -0.052 0.000 1.012 69 L CA -1.580 53.227 54.840 -0.054 0.000 0.815 69 L CB 1.825 43.861 42.059 -0.038 0.000 1.295 69 L HN 0.277 nan 8.230 nan 0.000 0.438 70 P HA -0.181 nan 4.420 nan 0.000 0.216 70 P C 0.828 178.118 177.300 -0.017 0.000 1.150 70 P CA 1.130 64.215 63.100 -0.025 0.000 0.843 70 P CB 0.294 31.983 31.700 -0.018 0.000 0.787 71 E N -0.669 119.520 120.200 -0.019 0.000 2.219 71 E HA -0.183 4.138 4.350 -0.048 0.000 0.198 71 E C 1.439 178.040 176.600 0.001 0.000 0.998 71 E CA 1.139 57.532 56.400 -0.013 0.000 0.818 71 E CB -0.746 28.944 29.700 -0.017 0.000 0.741 71 E HN 0.355 nan 8.360 nan 0.000 0.477 72 D N -0.243 120.152 120.400 -0.009 0.000 2.317 72 D HA -0.044 4.567 4.640 -0.048 0.000 0.211 72 D C 0.271 176.620 176.300 0.081 0.000 0.966 72 D CA 0.295 54.307 54.000 0.020 0.000 0.876 72 D CB 0.164 40.908 40.800 -0.092 0.000 0.927 72 D HN 0.130 nan 8.370 nan 0.000 0.519 73 I N 2.038 122.634 120.570 0.042 0.000 2.533 73 I HA -0.035 4.106 4.170 -0.048 0.000 0.284 73 I C 1.101 177.260 176.117 0.069 0.000 1.109 73 I CA 0.241 61.582 61.300 0.069 0.000 1.412 73 I CB 0.822 38.841 38.000 0.032 0.000 1.396 73 I HN -0.181 nan 8.210 nan 0.000 0.543 74 D N 4.852 125.299 120.400 0.079 0.000 2.366 74 D HA 0.162 4.773 4.640 -0.048 0.000 0.205 74 D C 0.145 176.467 176.300 0.037 0.000 1.022 74 D CA 0.537 54.567 54.000 0.050 0.000 0.868 74 D CB 0.973 41.795 40.800 0.037 0.000 0.953 74 D HN 0.268 nan 8.370 nan 0.000 0.514 75 L N 0.674 121.920 121.223 0.039 0.000 2.549 75 L HA 0.397 4.708 4.340 -0.048 0.000 0.259 75 L C -2.263 174.624 176.870 0.028 0.000 0.934 75 L CA -0.929 53.929 54.840 0.029 0.000 0.865 75 L CB 2.192 44.265 42.059 0.023 0.000 1.352 75 L HN -0.222 nan 8.230 nan 0.000 0.410 76 L N 5.097 126.334 121.223 0.023 0.000 2.333 76 L HA 0.778 5.090 4.340 -0.048 0.000 0.280 76 L C -1.810 175.069 176.870 0.015 0.000 1.004 76 L CA -0.177 54.674 54.840 0.018 0.000 0.820 76 L CB 1.609 43.679 42.059 0.018 0.000 1.247 76 L HN 0.623 nan 8.230 nan 0.000 0.416 77 L N 5.789 127.019 121.223 0.012 0.000 2.362 77 L HA 0.742 5.053 4.340 -0.048 0.000 0.275 77 L C -1.001 175.873 176.870 0.007 0.000 0.998 77 L CA -0.795 54.052 54.840 0.011 0.000 0.820 77 L CB 2.132 44.200 42.059 0.015 0.000 1.270 77 L HN 0.330 nan 8.230 nan 0.000 0.415 78 V N 2.652 122.569 119.914 0.004 0.000 2.531 78 V HA 0.402 4.493 4.120 -0.048 0.000 0.301 78 V C -0.540 175.550 176.094 -0.005 0.000 1.034 78 V CA -0.663 61.637 62.300 0.000 0.000 0.865 78 V CB 1.999 33.822 31.823 0.000 0.000 0.995 78 V HN 0.750 nan 8.190 nan 0.000 0.424 79 N N 2.664 121.360 118.700 -0.008 0.000 2.417 79 N HA 0.552 5.263 4.740 -0.048 0.000 0.274 79 N C -1.079 174.421 175.510 -0.016 0.000 0.987 79 N CA 0.085 53.124 53.050 -0.019 0.000 0.912 79 N CB 2.027 40.497 38.487 -0.027 0.000 1.177 79 N HN 0.762 nan 8.380 nan 0.000 0.490 80 T N 2.353 116.896 114.554 -0.018 0.000 2.957 80 T HA 0.351 4.672 4.350 -0.048 0.000 0.336 80 T C -0.328 174.369 174.700 -0.005 0.000 1.462 80 T CA -0.509 61.587 62.100 -0.006 0.000 1.073 80 T CB 0.491 69.358 68.868 -0.002 0.000 1.319 80 T HN 0.332 nan 8.240 nan 0.000 0.485 81 L N 1.979 123.215 121.223 0.022 0.000 3.014 81 L HA 0.578 4.889 4.340 -0.048 0.000 0.263 81 L C 0.678 177.573 176.870 0.042 0.000 1.207 81 L CA -0.256 54.606 54.840 0.036 0.000 1.017 81 L CB 0.010 42.115 42.059 0.078 0.000 1.360 81 L HN 0.499 nan 8.230 nan 0.000 0.560 82 S N -1.011 114.706 115.700 0.030 0.000 2.474 82 S HA 0.542 4.984 4.470 -0.048 0.000 0.224 82 S C -2.576 172.017 174.600 -0.013 0.000 1.209 82 S CA -0.853 57.355 58.200 0.013 0.000 1.212 82 S CB -0.143 63.079 63.200 0.036 0.000 1.137 82 S HN 0.197 nan 8.310 nan 0.000 0.446 83 P HA 0.280 nan 4.420 nan 0.000 0.272 83 P C -0.081 177.175 177.300 -0.073 0.000 1.230 83 P CA -0.050 63.029 63.100 -0.036 0.000 0.788 83 P CB 0.759 32.441 31.700 -0.030 0.000 0.949 84 D N -0.768 119.557 120.400 -0.126 0.000 2.133 84 D HA -0.141 4.470 4.640 -0.048 0.000 0.195 84 D C 0.651 176.648 176.300 -0.504 0.000 0.997 84 D CA 1.853 55.661 54.000 -0.321 0.000 0.840 84 D CB -0.167 40.404 40.800 -0.383 0.000 0.947 84 D HN 0.490 nan 8.370 nan 0.000 0.452 85 H N -2.607 116.480 119.070 0.029 0.000 2.949 85 H HA 0.136 4.664 4.556 -0.047 0.000 0.356 85 H C 0.905 176.277 175.328 0.074 0.000 1.212 85 H CA -0.601 55.480 56.048 0.056 0.000 1.136 85 H CB 1.125 30.917 29.762 0.049 0.000 1.869 85 H HN -0.040 nan 8.280 nan 0.000 0.556 86 H N 1.029 120.203 119.070 0.174 0.000 2.363 86 H HA -0.062 4.465 4.556 -0.048 0.000 0.301 86 H C -0.677 174.711 175.328 0.100 0.000 1.074 86 H CA 1.716 57.839 56.048 0.125 0.000 1.354 86 H CB 0.653 30.505 29.762 0.150 0.000 1.397 86 H HN 0.789 nan 8.280 nan 0.000 0.516 87 D N -0.784 119.730 120.400 0.190 0.000 2.623 87 D HA 0.289 4.900 4.640 -0.048 0.000 0.241 87 D C -2.376 173.967 176.300 0.072 0.000 1.241 87 D CA -1.388 52.667 54.000 0.093 0.000 0.788 87 D CB 1.349 42.216 40.800 0.113 0.000 1.413 87 D HN 0.015 nan 8.370 nan 0.000 0.429 88 P HA 0.231 nan 4.420 nan 0.000 0.302 88 P C -0.124 177.188 177.300 0.020 0.000 1.301 88 P CA -0.615 62.497 63.100 0.019 0.000 0.745 88 P CB -0.074 31.629 31.700 0.006 0.000 1.331 89 S N -1.315 114.388 115.700 0.006 0.000 2.568 89 S HA -0.037 4.405 4.470 -0.048 0.000 0.282 89 S C 1.223 175.831 174.600 0.013 0.000 1.338 89 S CA -0.145 58.056 58.200 0.000 0.000 1.045 89 S CB 0.663 63.861 63.200 -0.003 0.000 0.873 89 S HN 0.476 nan 8.310 nan 0.000 0.516 90 Q N 2.603 122.407 119.800 0.006 0.000 2.181 90 Q HA -0.066 4.245 4.340 -0.048 0.000 0.205 90 Q C 2.164 178.171 176.000 0.012 0.000 0.980 90 Q CA 2.165 57.974 55.803 0.010 0.000 0.862 90 Q CB -1.018 27.718 28.738 -0.002 0.000 0.905 90 Q HN 0.964 nan 8.270 nan 0.000 0.429 91 A N -0.560 122.265 122.820 0.007 0.000 1.883 91 A HA -0.232 4.059 4.320 -0.048 0.000 0.217 91 A C 2.437 180.029 177.584 0.013 0.000 1.186 91 A CA 1.602 53.645 52.037 0.010 0.000 0.624 91 A CB -1.227 17.778 19.000 0.008 0.000 0.822 91 A HN 0.605 nan 8.150 nan 0.000 0.444 92 C N -1.453 117.854 119.300 0.012 0.000 2.413 92 C HA -0.080 4.351 4.460 -0.048 0.000 0.276 92 C C 2.552 177.553 174.990 0.018 0.000 1.248 92 C CA 1.157 60.181 59.018 0.010 0.000 1.742 92 C CB -1.479 26.263 27.740 0.004 0.000 2.017 92 C HN 0.677 nan 8.230 nan 0.000 0.481 93 L N 1.821 123.062 121.223 0.029 0.000 2.017 93 L HA -0.085 4.227 4.340 -0.048 0.000 0.208 93 L C 2.204 179.093 176.870 0.031 0.000 1.073 93 L CA 2.060 56.925 54.840 0.042 0.000 0.745 93 L CB -0.592 41.506 42.059 0.066 0.000 0.894 93 L HN 0.539 nan 8.230 nan 0.000 0.432 94 I N -3.546 117.038 120.570 0.023 0.000 3.059 94 I HA -0.104 4.038 4.170 -0.048 0.000 0.270 94 I C 2.259 178.388 176.117 0.020 0.000 1.238 94 I CA 0.834 62.145 61.300 0.018 0.000 1.478 94 I CB -0.656 37.350 38.000 0.011 0.000 1.097 94 I HN 0.446 nan 8.210 nan 0.000 0.455 95 Q N 2.470 122.284 119.800 0.024 0.000 2.029 95 Q HA -0.178 4.133 4.340 -0.048 0.000 0.209 95 Q C -0.436 175.588 176.000 0.040 0.000 0.999 95 Q CA 3.004 58.827 55.803 0.032 0.000 0.857 95 Q CB -1.008 27.752 28.738 0.037 0.000 0.926 95 Q HN 0.413 nan 8.270 nan 0.000 0.415 96 P HA -0.118 nan 4.420 nan 0.000 0.219 96 P C 1.320 178.638 177.300 0.030 0.000 1.150 96 P CA 1.052 64.179 63.100 0.046 0.000 0.814 96 P CB -0.145 31.580 31.700 0.042 0.000 0.787 97 L N -0.958 120.279 121.223 0.023 0.000 2.083 97 L HA -0.124 4.187 4.340 -0.048 0.000 0.209 97 L C 2.614 179.489 176.870 0.009 0.000 1.083 97 L CA 1.284 56.133 54.840 0.015 0.000 0.752 97 L CB -0.970 41.097 42.059 0.013 0.000 0.899 97 L HN -0.083 nan 8.230 nan 0.000 0.433 98 L N -0.394 120.836 121.223 0.010 0.000 2.478 98 L HA 0.071 4.382 4.340 -0.048 0.000 0.223 98 L C 1.426 178.298 176.870 0.005 0.000 1.140 98 L CA 0.584 55.426 54.840 0.004 0.000 0.842 98 L CB -0.497 41.564 42.059 0.004 0.000 0.953 98 L HN 0.511 nan 8.230 nan 0.000 0.452 99 G N 0.696 109.504 108.800 0.013 0.000 2.160 99 G HA2 -0.259 3.672 3.960 -0.048 0.000 0.244 99 G HA3 -0.259 3.672 3.960 -0.048 0.000 0.244 99 G C 0.206 175.111 174.900 0.008 0.000 1.022 99 G CA -0.164 44.942 45.100 0.010 0.000 0.741 99 G HN 0.213 nan 8.290 nan 0.000 0.508 100 L N -0.638 120.599 121.223 0.022 0.000 2.464 100 L HA 0.413 4.724 4.340 -0.048 0.000 0.264 100 L C 1.727 178.610 176.870 0.021 0.000 1.199 100 L CA -0.672 54.182 54.840 0.023 0.000 0.818 100 L CB 0.265 42.346 42.059 0.036 0.000 1.102 100 L HN 0.202 nan 8.230 nan 0.000 0.473 101 R N -0.373 120.125 120.500 -0.003 0.000 2.840 101 R HA 0.071 4.382 4.340 -0.048 0.000 0.282 101 R C 0.164 176.501 176.300 0.063 0.000 1.133 101 R CA -0.321 55.746 56.100 -0.054 0.000 1.208 101 R CB 0.102 30.372 30.300 -0.049 0.000 1.160 101 R HN 0.543 nan 8.270 nan 0.000 0.576 102 H N 0.841 119.914 119.070 0.006 0.000 2.989 102 H HA 0.076 4.604 4.556 -0.048 0.000 0.284 102 H C 0.232 175.563 175.328 0.006 0.000 1.440 102 H CA -0.672 55.379 56.048 0.005 0.000 1.209 102 H CB -0.796 28.968 29.762 0.004 0.000 1.453 102 H HN 0.320 nan 8.280 nan 0.000 0.550 103 I N -1.371 119.269 120.570 0.116 0.000 2.945 103 I HA 0.279 4.420 4.170 -0.048 0.000 0.292 103 I C -2.064 174.085 176.117 0.053 0.000 1.093 103 I CA -2.640 58.700 61.300 0.067 0.000 1.336 103 I CB 0.220 38.249 38.000 0.049 0.000 1.435 103 I HN -0.046 nan 8.210 nan 0.000 0.593 104 P HA 0.099 nan 4.420 nan 0.000 0.267 104 P C -0.674 176.640 177.300 0.024 0.000 1.205 104 P CA 0.044 63.159 63.100 0.025 0.000 0.765 104 P CB 0.888 32.599 31.700 0.019 0.000 0.828 105 V N 2.938 122.863 119.914 0.018 0.000 2.760 105 V HA 0.849 4.941 4.120 -0.048 0.000 0.309 105 V C -0.676 175.424 176.094 0.010 0.000 1.077 105 V CA -1.059 61.251 62.300 0.016 0.000 0.910 105 V CB 1.689 33.523 31.823 0.019 0.000 1.008 105 V HN 0.563 nan 8.190 nan 0.000 0.424 106 L N 0.353 121.581 121.223 0.009 0.000 2.622 106 L HA 0.857 5.168 4.340 -0.048 0.000 0.258 106 L C -1.312 175.560 176.870 0.003 0.000 0.996 106 L CA -0.665 54.178 54.840 0.005 0.000 0.858 106 L CB 2.176 44.238 42.059 0.006 0.000 1.449 106 L HN 0.509 nan 8.230 nan 0.000 0.411 107 D N 1.739 122.138 120.400 -0.002 0.000 2.283 107 D HA 0.722 5.333 4.640 -0.048 0.000 0.248 107 D C -0.279 176.018 176.300 -0.006 0.000 1.072 107 D CA 0.164 54.160 54.000 -0.007 0.000 0.929 107 D CB 1.979 42.769 40.800 -0.016 0.000 1.182 107 D HN 0.721 nan 8.370 nan 0.000 0.433 108 I N -2.349 118.216 120.570 -0.009 0.000 2.957 108 I HA 0.648 4.790 4.170 -0.048 0.000 0.310 108 I C -0.757 175.337 176.117 -0.038 0.000 1.063 108 I CA -1.056 60.237 61.300 -0.012 0.000 1.033 108 I CB 2.061 40.066 38.000 0.008 0.000 1.230 108 I HN -0.151 nan 8.210 nan 0.000 0.447 109 R N 3.599 124.063 120.500 -0.060 0.000 2.422 109 R HA 0.620 4.931 4.340 -0.048 0.000 0.307 109 R C -0.543 175.645 176.300 -0.186 0.000 1.004 109 R CA -0.586 55.458 56.100 -0.094 0.000 0.882 109 R CB 1.446 31.710 30.300 -0.060 0.000 1.164 109 R HN 0.934 nan 8.270 nan 0.000 0.489 110 A N 2.000 124.660 122.820 -0.267 0.000 2.624 110 A HA 0.248 4.539 4.320 -0.048 0.000 0.287 110 A C 0.115 177.455 177.584 -0.406 0.000 1.087 110 A CA -0.199 51.523 52.037 -0.525 0.000 0.964 110 A CB 0.267 18.758 19.000 -0.849 0.000 1.231 110 A HN 0.632 nan 8.150 nan 0.000 0.551 111 Q N -1.435 118.213 119.800 -0.253 0.000 1.409 111 Q HA -0.318 3.994 4.340 -0.048 0.000 0.359 111 Q C 1.350 177.217 176.000 -0.220 0.000 0.955 111 Q CA 2.153 57.830 55.803 -0.210 0.000 0.718 111 Q CB -1.631 26.969 28.738 -0.230 0.000 4.264 111 Q HN 1.147 nan 8.270 nan 0.000 0.586 112 A N -0.529 122.124 122.820 -0.277 0.000 2.209 112 A HA 0.068 4.360 4.320 -0.048 0.000 0.212 112 A C 1.476 178.876 177.584 -0.306 0.000 1.158 112 A CA 1.443 53.250 52.037 -0.385 0.000 0.742 112 A CB -0.272 18.255 19.000 -0.789 0.000 0.790 112 A HN 0.393 nan 8.150 nan 0.000 0.472 113 S N -0.291 115.272 115.700 -0.227 0.000 2.631 113 S HA 0.167 4.608 4.470 -0.048 0.000 0.217 113 S C 1.863 176.452 174.600 -0.018 0.000 0.958 113 S CA 0.272 58.425 58.200 -0.078 0.000 0.920 113 S CB -0.079 63.102 63.200 -0.031 0.000 0.776 113 S HN 0.734 nan 8.310 nan 0.000 0.517 114 G N 2.495 111.240 108.800 -0.092 0.000 2.574 114 G HA2 -0.274 3.658 3.960 -0.048 0.000 0.220 114 G HA3 -0.274 3.658 3.960 -0.048 0.000 0.220 114 G C 1.270 176.191 174.900 0.035 0.000 1.173 114 G CA 0.866 45.942 45.100 -0.040 0.000 0.772 114 G HN 0.501 nan 8.290 nan 0.000 0.585 115 L N -0.126 121.112 121.223 0.025 0.000 2.017 115 L HA 0.015 4.326 4.340 -0.048 0.000 0.208 115 L C 2.886 179.786 176.870 0.049 0.000 1.073 115 L CA 1.123 55.978 54.840 0.025 0.000 0.745 115 L CB -0.175 41.889 42.059 0.008 0.000 0.894 115 L HN 0.250 nan 8.230 nan 0.000 0.432 116 L N -1.809 119.465 121.223 0.085 0.000 2.109 116 L HA -0.233 4.078 4.340 -0.048 0.000 0.207 116 L C 2.422 179.336 176.870 0.074 0.000 1.086 116 L CA 1.109 55.996 54.840 0.078 0.000 0.760 116 L CB -0.611 41.503 42.059 0.092 0.000 0.910 116 L HN 0.254 nan 8.230 nan 0.000 0.437 117 Y N 0.230 120.508 120.300 -0.036 0.000 2.181 117 Y HA -0.175 4.346 4.550 -0.049 0.000 0.288 117 Y C 2.624 178.506 175.900 -0.030 0.000 1.146 117 Y CA 1.262 59.336 58.100 -0.042 0.000 1.164 117 Y CB -0.559 37.866 38.460 -0.060 0.000 0.982 117 Y HN 0.144 nan 8.280 nan 0.000 0.515 118 G N -0.299 108.575 108.800 0.124 0.000 2.418 118 G HA2 -0.268 3.664 3.960 -0.048 0.000 0.217 118 G HA3 -0.268 3.664 3.960 -0.048 0.000 0.217 118 G C 1.556 176.473 174.900 0.027 0.000 1.158 118 G CA 0.968 46.103 45.100 0.058 0.000 0.771 118 G HN 0.301 nan 8.290 nan 0.000 0.545 119 L N 0.447 121.682 121.223 0.019 0.000 2.046 119 L HA -0.028 4.283 4.340 -0.048 0.000 0.208 119 L C 2.764 179.634 176.870 -0.000 0.000 1.077 119 L CA 2.415 57.258 54.840 0.006 0.000 0.747 119 L CB -0.745 41.316 42.059 0.003 0.000 0.896 119 L HN 0.309 nan 8.230 nan 0.000 0.432 120 Q N -1.259 118.526 119.800 -0.024 0.000 2.084 120 Q HA -0.201 4.110 4.340 -0.048 0.000 0.202 120 Q C 2.042 178.023 176.000 -0.032 0.000 0.978 120 Q CA 1.985 57.758 55.803 -0.050 0.000 0.844 120 Q CB -0.156 28.502 28.738 -0.133 0.000 0.898 120 Q HN 0.422 nan 8.270 nan 0.000 0.426 121 M N -0.548 119.041 119.600 -0.018 0.000 2.132 121 M HA -0.047 4.404 4.480 -0.048 0.000 0.263 121 M C 2.167 178.468 176.300 0.001 0.000 1.065 121 M CA 1.590 56.888 55.300 -0.005 0.000 1.122 121 M CB -1.458 31.149 32.600 0.013 0.000 1.365 121 M HN 0.365 nan 8.290 nan 0.000 0.411 122 A N 0.262 123.085 122.820 0.006 0.000 1.883 122 A HA -0.213 4.079 4.320 -0.048 0.000 0.217 122 A C 2.388 179.977 177.584 0.009 0.000 1.186 122 A CA 2.036 54.079 52.037 0.010 0.000 0.624 122 A CB -0.820 18.188 19.000 0.014 0.000 0.822 122 A HN 0.488 nan 8.150 nan 0.000 0.444 123 R N -0.564 119.942 120.500 0.011 0.000 2.096 123 R HA -0.155 4.157 4.340 -0.048 0.000 0.240 123 R C 2.253 178.556 176.300 0.005 0.000 1.139 123 R CA 1.895 58.004 56.100 0.015 0.000 0.952 123 R CB -0.789 29.521 30.300 0.017 0.000 0.854 123 R HN 0.467 nan 8.270 nan 0.000 0.436 124 G N 0.283 109.081 108.800 -0.003 0.000 2.421 124 G HA2 -0.251 3.680 3.960 -0.048 0.000 0.216 124 G HA3 -0.251 3.680 3.960 -0.048 0.000 0.216 124 G C 1.285 176.181 174.900 -0.006 0.000 1.171 124 G CA 0.308 45.404 45.100 -0.007 0.000 0.775 124 G HN 0.311 nan 8.290 nan 0.000 0.543 125 Q N 0.154 119.951 119.800 -0.004 0.000 2.124 125 Q HA 0.005 4.317 4.340 -0.048 0.000 0.202 125 Q C 2.682 178.676 176.000 -0.010 0.000 0.977 125 Q CA 0.835 56.635 55.803 -0.006 0.000 0.850 125 Q CB -0.236 28.501 28.738 -0.002 0.000 0.901 125 Q HN 0.581 nan 8.270 nan 0.000 0.429 126 I N 0.209 120.774 120.570 -0.008 0.000 2.233 126 I HA -0.230 3.911 4.170 -0.048 0.000 0.243 126 I C 2.183 178.294 176.117 -0.010 0.000 1.093 126 I CA 0.702 61.992 61.300 -0.015 0.000 1.380 126 I CB -0.186 37.808 38.000 -0.010 0.000 1.067 126 I HN 0.091 nan 8.210 nan 0.000 0.413 127 L N 0.454 121.675 121.223 -0.002 0.000 2.201 127 L HA -0.118 4.194 4.340 -0.048 0.000 0.212 127 L C 2.433 179.299 176.870 -0.006 0.000 1.105 127 L CA 0.886 55.726 54.840 0.000 0.000 0.775 127 L CB -0.487 41.574 42.059 0.003 0.000 0.913 127 L HN 0.226 nan 8.230 nan 0.000 0.440 128 A N -0.534 122.279 122.820 -0.011 0.000 2.251 128 A HA 0.291 4.582 4.320 -0.048 0.000 0.209 128 A C 1.714 179.287 177.584 -0.019 0.000 1.187 128 A CA 0.633 52.661 52.037 -0.015 0.000 0.823 128 A CB -0.392 18.599 19.000 -0.014 0.000 0.846 128 A HN 0.475 nan 8.150 nan 0.000 0.486 129 G N -0.844 107.945 108.800 -0.019 0.000 2.160 129 G HA2 -0.256 3.675 3.960 -0.048 0.000 0.251 129 G HA3 -0.256 3.675 3.960 -0.048 0.000 0.251 129 G C 0.580 175.465 174.900 -0.024 0.000 1.008 129 G CA 0.593 45.678 45.100 -0.024 0.000 0.724 129 G HN 0.533 nan 8.290 nan 0.000 0.514 130 L N -0.849 120.362 121.223 -0.020 0.000 2.585 130 L HA 0.616 4.928 4.340 -0.048 0.000 0.226 130 L C 1.258 178.119 176.870 -0.015 0.000 1.113 130 L CA 0.811 55.642 54.840 -0.015 0.000 0.876 130 L CB 0.112 42.165 42.059 -0.010 0.000 1.072 130 L HN 0.630 nan 8.230 nan 0.000 0.468 131 A N -0.500 122.305 122.820 -0.025 0.000 2.604 131 A HA 0.521 4.813 4.320 -0.048 0.000 0.295 131 A C 0.223 177.763 177.584 -0.073 0.000 1.067 131 A CA -0.596 51.422 52.037 -0.031 0.000 0.683 131 A CB 1.597 20.590 19.000 -0.012 0.000 1.281 131 A HN 0.021 nan 8.150 nan 0.000 0.407 132 R N -0.195 120.229 120.500 -0.126 0.000 2.123 132 R HA 0.153 4.465 4.340 -0.048 0.000 0.209 132 R C -0.458 175.554 176.300 -0.480 0.000 1.078 132 R CA 0.604 56.514 56.100 -0.317 0.000 1.028 132 R CB 0.168 30.229 30.300 -0.398 0.000 0.939 132 R HN 0.806 nan 8.270 nan 0.000 0.463 133 H N -0.135 118.942 119.070 0.012 0.000 2.689 133 H HA 0.346 4.873 4.556 -0.048 0.000 0.346 133 H C -1.324 174.006 175.328 0.005 0.000 1.037 133 H CA -0.672 55.382 56.048 0.009 0.000 1.234 133 H CB 2.147 31.913 29.762 0.006 0.000 1.572 133 H HN -0.135 nan 8.280 nan 0.000 0.524 134 V N 4.261 124.242 119.914 0.111 0.000 2.531 134 V HA 0.155 4.246 4.120 -0.048 0.000 0.301 134 V C -0.303 175.815 176.094 0.041 0.000 1.034 134 V CA -0.820 61.515 62.300 0.059 0.000 0.865 134 V CB 2.410 34.253 31.823 0.033 0.000 0.995 134 V HN 0.423 nan 8.190 nan 0.000 0.424 135 L N 6.665 127.905 121.223 0.027 0.000 2.275 135 L HA 0.702 5.013 4.340 -0.048 0.000 0.288 135 L C -0.510 176.361 176.870 0.002 0.000 1.046 135 L CA 0.184 55.028 54.840 0.007 0.000 0.805 135 L CB 1.495 43.556 42.059 0.004 0.000 1.193 135 L HN 0.456 nan 8.230 nan 0.000 0.426 136 V N 6.129 126.036 119.914 -0.010 0.000 2.444 136 V HA 0.555 4.646 4.120 -0.048 0.000 0.294 136 V C -0.562 175.523 176.094 -0.014 0.000 1.022 136 V CA -0.616 61.679 62.300 -0.009 0.000 0.850 136 V CB 1.845 33.662 31.823 -0.011 0.000 0.992 136 V HN 0.528 nan 8.190 nan 0.000 0.426 137 V N 3.950 123.860 119.914 -0.006 0.000 2.487 137 V HA 0.477 4.568 4.120 -0.048 0.000 0.298 137 V C -0.367 175.727 176.094 0.001 0.000 1.028 137 V CA -0.424 61.874 62.300 -0.003 0.000 0.860 137 V CB 1.906 33.728 31.823 -0.001 0.000 0.991 137 V HN 0.963 nan 8.190 nan 0.000 0.427 138 C N 3.618 122.921 119.300 0.006 0.000 2.379 138 C HA 0.975 5.407 4.460 -0.048 0.000 0.323 138 C C 0.674 175.677 174.990 0.022 0.000 1.262 138 C CA -0.589 58.434 59.018 0.009 0.000 1.581 138 C CB 0.613 28.358 27.740 0.008 0.000 2.221 138 C HN 1.127 nan 8.230 nan 0.000 0.497 139 G N 2.528 111.340 108.800 0.021 0.000 2.733 139 G HA2 0.736 4.667 3.960 -0.048 0.000 0.297 139 G HA3 0.736 4.667 3.960 -0.048 0.000 0.297 139 G C -1.881 173.039 174.900 0.033 0.000 1.422 139 G CA -0.237 44.883 45.100 0.032 0.000 0.942 139 G HN 0.592 nan 8.290 nan 0.000 0.510 140 E N 0.344 120.572 120.200 0.047 0.000 2.331 140 E HA 0.427 4.748 4.350 -0.048 0.000 0.275 140 E C -1.299 175.332 176.600 0.051 0.000 0.895 140 E CA -0.777 55.654 56.400 0.052 0.000 0.753 140 E CB 2.775 32.515 29.700 0.067 0.000 1.216 140 E HN 0.248 nan 8.360 nan 0.000 0.434 141 V N 3.895 123.831 119.914 0.038 0.000 2.250 141 V HA 0.170 4.261 4.120 -0.048 0.000 0.268 141 V C 1.050 177.154 176.094 0.017 0.000 1.043 141 V CA -0.062 62.249 62.300 0.018 0.000 0.814 141 V CB 0.287 32.109 31.823 -0.002 0.000 1.072 141 V HN 0.606 nan 8.190 nan 0.000 0.451 142 L N 2.232 123.473 121.223 0.030 0.000 2.446 142 L HA -0.004 4.308 4.340 -0.048 0.000 0.219 142 L C 2.544 179.400 176.870 -0.024 0.000 1.116 142 L CA 0.994 55.880 54.840 0.077 0.000 0.844 142 L CB -0.146 41.987 42.059 0.124 0.000 0.970 142 L HN 0.768 nan 8.230 nan 0.000 0.457 143 S N 0.124 115.696 115.700 -0.214 0.000 2.419 143 S HA -0.211 4.230 4.470 -0.048 0.000 0.235 143 S C 1.756 176.245 174.600 -0.184 0.000 1.019 143 S CA 1.034 58.965 58.200 -0.449 0.000 0.982 143 S CB -0.289 62.387 63.200 -0.873 0.000 0.789 143 S HN 0.427 nan 8.310 nan 0.000 0.490 144 K N 0.509 120.847 120.400 -0.103 0.000 2.444 144 K HA 0.221 4.513 4.320 -0.048 0.000 0.193 144 K C 0.919 177.488 176.600 -0.050 0.000 1.024 144 K CA 0.076 56.326 56.287 -0.061 0.000 1.077 144 K CB 0.160 32.630 32.500 -0.049 0.000 0.833 144 K HN 0.325 nan 8.250 nan 0.000 0.517 145 R N 0.336 120.820 120.500 -0.028 0.000 2.700 145 R HA 0.281 4.593 4.340 -0.048 0.000 0.399 145 R C -0.378 175.950 176.300 0.046 0.000 1.115 145 R CA -0.184 55.887 56.100 -0.048 0.000 1.058 145 R CB 0.461 30.714 30.300 -0.078 0.000 1.389 145 R HN 0.041 nan 8.270 nan 0.000 0.582 146 M N 1.191 120.813 119.600 0.038 0.000 2.146 146 M HA 0.099 4.551 4.480 -0.048 0.000 0.357 146 M C -0.295 176.035 176.300 0.049 0.000 1.261 146 M CA -0.049 55.295 55.300 0.073 0.000 1.106 146 M CB 0.997 33.630 32.600 0.054 0.000 1.612 146 M HN -0.162 nan 8.290 nan 0.000 0.470 147 D N 2.608 123.052 120.400 0.074 0.000 2.454 147 D HA 0.239 4.850 4.640 -0.048 0.000 0.225 147 D C -0.113 176.216 176.300 0.048 0.000 1.081 147 D CA -0.530 53.499 54.000 0.048 0.000 0.864 147 D CB 0.915 41.748 40.800 0.055 0.000 1.040 147 D HN 0.625 nan 8.370 nan 0.000 0.517 148 C N 2.522 121.840 119.300 0.030 0.000 2.576 148 C HA 0.108 4.539 4.460 -0.048 0.000 0.267 148 C C 1.399 176.395 174.990 0.010 0.000 1.364 148 C CA -0.147 58.885 59.018 0.023 0.000 1.723 148 C CB -1.929 25.821 27.740 0.016 0.000 1.778 148 C HN 0.662 nan 8.230 nan 0.000 0.572 149 S N 1.313 117.019 115.700 0.011 0.000 2.596 149 S HA 0.058 4.499 4.470 -0.048 0.000 0.260 149 S C 0.638 175.239 174.600 0.002 0.000 1.336 149 S CA 0.096 58.298 58.200 0.003 0.000 0.993 149 S CB 0.558 63.761 63.200 0.005 0.000 0.923 149 S HN 0.352 nan 8.310 nan 0.000 0.567 150 D N 0.549 120.945 120.400 -0.007 0.000 2.218 150 D HA -0.042 4.569 4.640 -0.048 0.000 0.204 150 D C 2.054 178.357 176.300 0.005 0.000 0.976 150 D CA 0.859 54.852 54.000 -0.012 0.000 0.853 150 D CB -0.160 40.627 40.800 -0.022 0.000 0.939 150 D HN 0.422 nan 8.370 nan 0.000 0.481 151 R N 0.007 120.516 120.500 0.014 0.000 2.120 151 R HA -0.010 4.301 4.340 -0.048 0.000 0.234 151 R C 2.011 178.337 176.300 0.044 0.000 1.123 151 R CA 1.186 57.303 56.100 0.027 0.000 0.975 151 R CB -0.483 29.832 30.300 0.026 0.000 0.866 151 R HN 0.227 nan 8.270 nan 0.000 0.446 152 G N 0.685 109.512 108.800 0.046 0.000 2.921 152 G HA2 -0.089 3.843 3.960 -0.048 0.000 0.213 152 G HA3 -0.089 3.843 3.960 -0.048 0.000 0.213 152 G C 1.381 176.325 174.900 0.073 0.000 1.143 152 G CA -0.194 44.949 45.100 0.072 0.000 0.764 152 G HN 0.319 nan 8.290 nan 0.000 0.542 153 R N 1.572 122.102 120.500 0.050 0.000 2.148 153 R HA -0.089 4.223 4.340 -0.048 0.000 0.227 153 R C 2.047 178.393 176.300 0.077 0.000 1.103 153 R CA 1.598 57.726 56.100 0.047 0.000 0.983 153 R CB -0.656 29.647 30.300 0.005 0.000 0.874 153 R HN 0.329 nan 8.270 nan 0.000 0.451 154 N N 1.464 120.214 118.700 0.084 0.000 2.223 154 N HA -0.197 4.514 4.740 -0.048 0.000 0.185 154 N C 1.558 177.128 175.510 0.100 0.000 1.016 154 N CA 1.366 54.484 53.050 0.113 0.000 0.863 154 N CB -0.219 38.330 38.487 0.103 0.000 0.983 154 N HN 0.393 nan 8.380 nan 0.000 0.429 155 L N 0.563 121.836 121.223 0.083 0.000 2.286 155 L HA 0.195 4.506 4.340 -0.048 0.000 0.203 155 L C 2.284 179.199 176.870 0.075 0.000 1.068 155 L CA 1.128 56.004 54.840 0.059 0.000 0.811 155 L CB -0.798 41.278 42.059 0.028 0.000 0.989 155 L HN 0.285 nan 8.230 nan 0.000 0.467 156 S N 0.743 116.502 115.700 0.099 0.000 2.400 156 S HA -0.246 4.196 4.470 -0.048 0.000 0.232 156 S C 2.090 176.754 174.600 0.106 0.000 1.025 156 S CA 1.456 59.721 58.200 0.110 0.000 0.993 156 S CB -1.402 61.859 63.200 0.102 0.000 0.808 156 S HN 0.629 nan 8.310 nan 0.000 0.478 157 I N -0.920 119.710 120.570 0.100 0.000 2.530 157 I HA -0.056 4.086 4.170 -0.048 0.000 0.257 157 I C 1.965 178.140 176.117 0.096 0.000 1.179 157 I CA 1.333 62.694 61.300 0.102 0.000 1.440 157 I CB -0.529 37.547 38.000 0.127 0.000 1.087 157 I HN 0.231 nan 8.210 nan 0.000 0.440 158 L N 0.589 121.867 121.223 0.090 0.000 2.463 158 L HA 0.281 4.593 4.340 -0.048 0.000 0.219 158 L C 0.954 177.884 176.870 0.101 0.000 1.088 158 L CA -0.060 54.826 54.840 0.077 0.000 0.849 158 L CB -0.036 42.055 42.059 0.053 0.000 1.012 158 L HN 0.165 nan 8.230 nan 0.000 0.468 159 L N 0.725 122.025 121.223 0.128 0.000 2.410 159 L HA 0.338 4.649 4.340 -0.048 0.000 0.273 159 L C 0.570 177.590 176.870 0.250 0.000 1.152 159 L CA -0.168 54.756 54.840 0.141 0.000 0.855 159 L CB 0.568 42.697 42.059 0.116 0.000 1.129 159 L HN -0.003 nan 8.230 nan 0.000 0.463 160 G N 1.874 110.798 108.800 0.206 0.000 2.730 160 G HA2 0.577 4.508 3.960 -0.048 0.000 0.289 160 G HA3 0.577 4.508 3.960 -0.048 0.000 0.289 160 G C -1.656 173.361 174.900 0.195 0.000 1.341 160 G CA -0.488 44.781 45.100 0.282 0.000 0.932 160 G HN 0.454 nan 8.290 nan 0.000 0.481 161 D N -0.985 119.558 120.400 0.238 0.000 2.342 161 D HA 0.755 5.367 4.640 -0.048 0.000 0.243 161 D C 0.377 176.774 176.300 0.162 0.000 1.019 161 D CA 0.250 54.344 54.000 0.158 0.000 0.864 161 D CB 1.939 42.823 40.800 0.140 0.000 1.315 161 D HN 0.877 nan 8.370 nan 0.000 0.468 162 G N -0.990 107.882 108.800 0.120 0.000 2.316 162 G HA2 0.623 4.554 3.960 -0.048 0.000 0.296 162 G HA3 0.623 4.554 3.960 -0.048 0.000 0.296 162 G C -2.001 172.955 174.900 0.094 0.000 1.399 162 G CA -0.273 44.898 45.100 0.118 0.000 0.833 162 G HN 0.606 nan 8.290 nan 0.000 0.565 163 A N -1.068 121.812 122.820 0.101 0.000 2.520 163 A HA 0.989 5.280 4.320 -0.048 0.000 0.298 163 A C -0.076 177.573 177.584 0.108 0.000 1.051 163 A CA 0.120 52.205 52.037 0.079 0.000 0.690 163 A CB 1.891 20.920 19.000 0.049 0.000 1.281 163 A HN 2.250 nan 8.150 nan 0.000 0.402 164 G N -0.178 108.670 108.800 0.081 0.000 2.542 164 G HA2 0.825 4.756 3.960 -0.048 0.000 0.311 164 G HA3 0.825 4.756 3.960 -0.048 0.000 0.311 164 G C -0.653 174.264 174.900 0.029 0.000 1.298 164 G CA 0.083 45.233 45.100 0.083 0.000 0.973 164 G HN 1.784 nan 8.290 nan 0.000 0.487 165 A N 0.737 123.562 122.820 0.009 0.000 2.449 165 A HA 0.860 5.151 4.320 -0.048 0.000 0.302 165 A C -1.087 176.454 177.584 -0.072 0.000 1.048 165 A CA -0.590 51.431 52.037 -0.027 0.000 0.708 165 A CB 2.085 21.071 19.000 -0.023 0.000 1.274 165 A HN 1.232 nan 8.150 nan 0.000 0.410 166 V N 1.355 121.216 119.914 -0.088 0.000 2.789 166 V HA 0.529 4.620 4.120 -0.048 0.000 0.311 166 V C -0.501 175.539 176.094 -0.091 0.000 1.073 166 V CA -0.684 61.533 62.300 -0.139 0.000 0.921 166 V CB 1.901 33.611 31.823 -0.189 0.000 1.009 166 V HN 0.695 nan 8.190 nan 0.000 0.426 167 V N 4.341 124.200 119.914 -0.092 0.000 2.370 167 V HA 0.433 4.524 4.120 -0.048 0.000 0.279 167 V C -0.144 175.941 176.094 -0.015 0.000 1.029 167 V CA -0.463 61.815 62.300 -0.036 0.000 0.870 167 V CB 1.761 33.564 31.823 -0.033 0.000 0.984 167 V HN 0.640 nan 8.190 nan 0.000 0.451 168 V N 4.430 124.358 119.914 0.023 0.000 2.427 168 V HA 0.621 4.713 4.120 -0.048 0.000 0.286 168 V C 0.205 176.362 176.094 0.104 0.000 1.034 168 V CA -0.095 62.234 62.300 0.048 0.000 0.893 168 V CB 1.549 33.391 31.823 0.031 0.000 0.982 168 V HN 0.915 nan 8.190 nan 0.000 0.452 169 S N 1.928 117.700 115.700 0.121 0.000 2.632 169 S HA 0.797 5.239 4.470 -0.048 0.000 0.289 169 S C 0.068 174.701 174.600 0.054 0.000 1.115 169 S CA -0.404 57.870 58.200 0.124 0.000 0.889 169 S CB 1.880 65.239 63.200 0.265 0.000 1.116 169 S HN 1.145 nan 8.310 nan 0.000 0.486 170 A N 0.878 123.685 122.820 -0.021 0.000 2.561 170 A HA 0.534 4.825 4.320 -0.048 0.000 0.234 170 A C 0.711 178.322 177.584 0.045 0.000 1.055 170 A CA 0.450 52.487 52.037 -0.001 0.000 0.756 170 A CB -0.544 18.434 19.000 -0.037 0.000 0.986 170 A HN 0.938 nan 8.150 nan 0.000 0.505 171 G N -0.358 108.473 108.800 0.051 0.000 2.597 171 G HA2 0.545 4.476 3.960 -0.048 0.000 0.317 171 G HA3 0.545 4.476 3.960 -0.048 0.000 0.317 171 G C 0.119 175.050 174.900 0.051 0.000 1.230 171 G CA -0.389 44.747 45.100 0.060 0.000 0.996 171 G HN 0.701 nan 8.290 nan 0.000 0.490 172 E N -1.071 119.157 120.200 0.046 0.000 2.489 172 E HA 0.162 4.483 4.350 -0.048 0.000 0.204 172 E C 0.310 176.932 176.600 0.037 0.000 1.006 172 E CA 0.162 56.588 56.400 0.043 0.000 0.936 172 E CB 1.038 30.760 29.700 0.038 0.000 1.002 172 E HN 0.234 nan 8.360 nan 0.000 0.488 173 S N -0.117 115.601 115.700 0.029 0.000 2.556 173 S HA 0.334 4.775 4.470 -0.048 0.000 0.271 173 S C 0.207 174.816 174.600 0.015 0.000 1.135 173 S CA -0.651 57.562 58.200 0.021 0.000 0.858 173 S CB 1.133 64.336 63.200 0.006 0.000 1.114 173 S HN 0.088 nan 8.310 nan 0.000 0.468 174 L N 2.504 123.740 121.223 0.021 0.000 2.492 174 L HA 0.165 4.477 4.340 -0.048 0.000 0.223 174 L C 2.119 178.985 176.870 -0.007 0.000 1.132 174 L CA 0.884 55.733 54.840 0.014 0.000 0.850 174 L CB -0.230 41.849 42.059 0.033 0.000 0.966 174 L HN 0.865 nan 8.230 nan 0.000 0.454 175 E N 0.093 120.284 120.200 -0.016 0.000 2.442 175 E HA -0.032 4.289 4.350 -0.048 0.000 0.195 175 E C -0.060 176.502 176.600 -0.065 0.000 1.030 175 E CA 0.205 56.587 56.400 -0.030 0.000 0.869 175 E CB 0.173 29.861 29.700 -0.020 0.000 0.857 175 E HN 0.510 nan 8.360 nan 0.000 0.505 176 D N -1.217 119.132 120.400 -0.085 0.000 2.798 176 D HA 0.514 5.125 4.640 -0.048 0.000 0.308 176 D C 0.719 176.884 176.300 -0.225 0.000 1.187 176 D CA -0.241 53.665 54.000 -0.157 0.000 1.033 176 D CB 0.337 41.066 40.800 -0.117 0.000 1.445 176 D HN 0.079 nan 8.370 nan 0.000 0.550 177 G N -0.764 107.780 108.800 -0.426 0.000 2.539 177 G HA2 -0.125 3.807 3.960 -0.048 0.000 0.256 177 G HA3 -0.125 3.807 3.960 -0.048 0.000 0.256 177 G C -0.741 173.740 174.900 -0.699 0.000 1.233 177 G CA -0.099 44.654 45.100 -0.579 0.000 0.936 177 G HN 1.029 nan 8.290 nan 0.000 0.571 178 L N 1.798 122.935 121.223 -0.143 0.000 2.454 178 L HA 0.523 4.834 4.340 -0.048 0.000 0.284 178 L C 1.612 178.478 176.870 -0.007 0.000 1.139 178 L CA 0.338 55.228 54.840 0.084 0.000 0.911 178 L CB 0.045 42.236 42.059 0.220 0.000 1.262 178 L HN 0.534 nan 8.230 nan 0.000 0.453 179 L N 2.360 123.546 121.223 -0.062 0.000 2.109 179 L HA 0.126 4.437 4.340 -0.048 0.000 0.207 179 L C 0.314 177.176 176.870 -0.013 0.000 1.086 179 L CA 0.734 55.530 54.840 -0.074 0.000 0.760 179 L CB -0.175 41.784 42.059 -0.167 0.000 0.910 179 L HN 0.627 nan 8.230 nan 0.000 0.437 180 D N -1.509 118.891 120.400 0.001 0.000 2.663 180 D HA 0.501 5.112 4.640 -0.048 0.000 0.233 180 D C -1.907 174.435 176.300 0.069 0.000 1.240 180 D CA -0.457 53.587 54.000 0.073 0.000 0.774 180 D CB 2.239 43.151 40.800 0.187 0.000 1.443 180 D HN -0.256 nan 8.370 nan 0.000 0.441 181 L N 1.967 123.231 121.223 0.069 0.000 2.562 181 L HA 0.557 4.869 4.340 -0.048 0.000 0.266 181 L C -1.572 175.316 176.870 0.031 0.000 0.949 181 L CA -0.171 54.698 54.840 0.048 0.000 0.879 181 L CB 1.608 43.684 42.059 0.029 0.000 1.278 181 L HN 0.476 nan 8.230 nan 0.000 0.404 182 R N 5.497 126.023 120.500 0.044 0.000 2.480 182 R HA 0.809 5.121 4.340 -0.048 0.000 0.306 182 R C -1.243 175.071 176.300 0.023 0.000 0.958 182 R CA -0.689 55.434 56.100 0.039 0.000 0.861 182 R CB 1.909 32.264 30.300 0.091 0.000 1.171 182 R HN 0.554 nan 8.270 nan 0.000 0.445 183 L N 1.096 122.269 121.223 -0.084 0.000 2.322 183 L HA 0.847 5.158 4.340 -0.048 0.000 0.269 183 L C 0.542 177.271 176.870 -0.235 0.000 1.012 183 L CA -0.896 53.814 54.840 -0.216 0.000 0.815 183 L CB 2.131 43.853 42.059 -0.562 0.000 1.295 183 L HN 0.770 nan 8.230 nan 0.000 0.438 184 G N -0.004 108.432 108.800 -0.606 0.000 2.682 184 G HA2 0.820 4.752 3.960 -0.048 0.000 0.290 184 G HA3 0.820 4.752 3.960 -0.048 0.000 0.290 184 G C -2.134 171.909 174.900 -1.429 0.000 1.425 184 G CA -0.145 44.384 45.100 -0.952 0.000 0.807 184 G HN 0.850 nan 8.290 nan 0.000 0.482 185 A N -0.337 121.755 122.820 -1.213 0.000 2.605 185 A HA 0.731 5.023 4.320 -0.048 0.000 0.294 185 A C -2.243 175.157 177.584 -0.308 0.000 1.062 185 A CA -0.414 51.135 52.037 -0.814 0.000 0.682 185 A CB 2.356 21.181 19.000 -0.291 0.000 1.278 185 A HN 0.802 nan 8.150 nan 0.000 0.410 186 D N 0.763 121.216 120.400 0.089 0.000 2.323 186 D HA 0.419 5.031 4.640 -0.048 0.000 0.242 186 D C 1.017 177.499 176.300 0.304 0.000 1.347 186 D CA 0.441 54.640 54.000 0.331 0.000 0.988 186 D CB 0.949 42.147 40.800 0.663 0.000 1.314 186 D HN 0.721 nan 8.370 nan 0.000 0.564 187 G N 2.519 111.431 108.800 0.186 0.000 2.586 187 G HA2 -0.240 3.691 3.960 -0.048 0.000 0.215 187 G HA3 -0.240 3.691 3.960 -0.048 0.000 0.215 187 G C 1.283 176.273 174.900 0.149 0.000 1.128 187 G CA 0.035 45.251 45.100 0.193 0.000 0.774 187 G HN 0.448 nan 8.290 nan 0.000 0.543 188 N N -0.155 118.589 118.700 0.074 0.000 2.443 188 N HA -0.086 4.626 4.740 -0.048 0.000 0.184 188 N C 0.504 175.838 175.510 -0.292 0.000 1.037 188 N CA 0.746 53.718 53.050 -0.130 0.000 0.896 188 N CB -0.121 38.219 38.487 -0.244 0.000 0.959 188 N HN 0.480 nan 8.380 nan 0.000 0.442 189 Y N -0.926 119.413 120.300 0.064 0.000 2.571 189 Y HA 0.157 4.680 4.550 -0.045 0.000 0.275 189 Y C 1.369 177.322 175.900 0.087 0.000 1.179 189 Y CA -0.676 57.432 58.100 0.013 0.000 1.242 189 Y CB -0.525 37.843 38.460 -0.152 0.000 1.126 189 Y HN -0.079 nan 8.280 nan 0.000 0.524 190 F N 2.244 122.236 119.950 0.070 0.000 2.115 190 F HA -0.320 4.179 4.527 -0.046 0.000 0.300 190 F C 2.089 177.926 175.800 0.063 0.000 1.092 190 F CA 2.183 60.216 58.000 0.054 0.000 1.245 190 F CB 0.047 39.059 39.000 0.021 0.000 0.995 190 F HN 0.273 nan 8.300 nan 0.000 0.481 191 D N -0.180 120.365 120.400 0.243 0.000 2.363 191 D HA -0.133 4.478 4.640 -0.048 0.000 0.226 191 D C 1.963 178.321 176.300 0.097 0.000 1.020 191 D CA 0.674 54.773 54.000 0.165 0.000 0.892 191 D CB -0.926 39.974 40.800 0.167 0.000 0.900 191 D HN 0.419 nan 8.370 nan 0.000 0.531 192 L N -0.788 120.499 121.223 0.107 0.000 2.079 192 L HA 0.034 4.345 4.340 -0.048 0.000 0.210 192 L C 1.090 178.004 176.870 0.073 0.000 1.081 192 L CA 0.837 55.750 54.840 0.121 0.000 0.752 192 L CB -0.099 42.068 42.059 0.179 0.000 0.896 192 L HN 0.154 nan 8.230 nan 0.000 0.433 193 L N 0.424 121.654 121.223 0.011 0.000 2.596 193 L HA 0.378 4.690 4.340 -0.048 0.000 0.265 193 L C -0.984 175.847 176.870 -0.064 0.000 0.962 193 L CA -0.307 54.529 54.840 -0.007 0.000 0.891 193 L CB 1.434 43.473 42.059 -0.034 0.000 1.248 193 L HN 0.040 nan 8.230 nan 0.000 0.410 194 M N 2.150 121.755 119.600 0.008 0.000 2.520 194 M HA 0.623 5.075 4.480 -0.048 0.000 0.283 194 M C -1.645 174.710 176.300 0.091 0.000 1.237 194 M CA -0.422 54.858 55.300 -0.035 0.000 0.885 194 M CB 2.491 35.017 32.600 -0.125 0.000 1.727 194 M HN 0.243 nan 8.290 nan 0.000 0.468 195 T N 2.016 116.611 114.554 0.067 0.000 2.809 195 T HA 0.599 4.921 4.350 -0.048 0.000 0.296 195 T C 0.900 175.616 174.700 0.027 0.000 1.015 195 T CA -0.222 61.889 62.100 0.019 0.000 0.954 195 T CB 1.575 70.393 68.868 -0.084 0.000 0.950 195 T HN 0.788 nan 8.240 nan 0.000 0.450 196 A N 2.790 125.625 122.820 0.026 0.000 1.969 196 A HA 0.537 4.829 4.320 -0.048 0.000 0.218 196 A C 1.229 178.802 177.584 -0.019 0.000 1.169 196 A CA 0.869 52.929 52.037 0.038 0.000 0.635 196 A CB -0.070 18.948 19.000 0.031 0.000 0.810 196 A HN 0.932 nan 8.150 nan 0.000 0.445 197 A N -0.752 122.022 122.820 -0.077 0.000 2.539 197 A HA 0.677 4.969 4.320 -0.048 0.000 0.296 197 A C -3.033 174.426 177.584 -0.207 0.000 1.073 197 A CA -1.725 50.213 52.037 -0.165 0.000 0.700 197 A CB 0.970 19.881 19.000 -0.149 0.000 1.296 197 A HN 0.078 nan 8.150 nan 0.000 0.405 198 P HA 0.536 nan 4.420 nan 0.000 0.274 198 P C 0.115 176.948 177.300 -0.778 0.000 1.231 198 P CA 0.232 62.897 63.100 -0.725 0.000 0.790 198 P CB 1.468 32.479 31.700 -1.149 0.000 0.951 199 G N -0.402 107.950 108.800 -0.746 0.000 2.466 199 G HA2 0.316 4.247 3.960 -0.048 0.000 0.291 199 G HA3 0.316 4.247 3.960 -0.048 0.000 0.291 199 G C 0.265 175.228 174.900 0.105 0.000 1.460 199 G CA -0.111 44.889 45.100 -0.167 0.000 0.791 199 G HN 0.393 nan 8.290 nan 0.000 0.505 200 S N -0.901 114.940 115.700 0.236 0.000 2.603 200 S HA 0.285 4.726 4.470 -0.048 0.000 0.220 200 S C 2.167 176.817 174.600 0.084 0.000 0.967 200 S CA 1.347 59.658 58.200 0.184 0.000 0.920 200 S CB 0.370 63.662 63.200 0.154 0.000 0.773 200 S HN 1.498 nan 8.310 nan 0.000 0.529 201 A N 1.569 124.420 122.820 0.052 0.000 2.014 201 A HA 0.234 4.525 4.320 -0.048 0.000 0.218 201 A C 1.433 179.026 177.584 0.015 0.000 1.163 201 A CA 0.488 52.538 52.037 0.021 0.000 0.652 201 A CB -0.553 18.452 19.000 0.008 0.000 0.808 201 A HN 0.486 nan 8.150 nan 0.000 0.449 202 S N 0.297 116.003 115.700 0.011 0.000 2.603 202 S HA 0.310 4.751 4.470 -0.048 0.000 0.268 202 S C -1.472 173.140 174.600 0.019 0.000 1.317 202 S CA -0.828 57.373 58.200 0.002 0.000 1.012 202 S CB 0.713 63.898 63.200 -0.025 0.000 0.926 202 S HN 0.160 nan 8.310 nan 0.000 0.539 203 P HA -0.074 nan 4.420 nan 0.000 0.217 203 P C 0.600 177.919 177.300 0.032 0.000 1.151 203 P CA 1.303 64.414 63.100 0.018 0.000 0.849 203 P CB -0.034 31.672 31.700 0.010 0.000 0.787 204 T N -7.011 107.566 114.554 0.039 0.000 2.865 204 T HA 0.348 4.669 4.350 -0.048 0.000 0.294 204 T C 0.392 175.158 174.700 0.109 0.000 1.119 204 T CA -0.778 61.367 62.100 0.073 0.000 1.007 204 T CB 0.637 69.539 68.868 0.057 0.000 1.225 204 T HN -0.218 nan 8.240 nan 0.000 0.515 205 F N 0.900 120.832 119.950 -0.031 0.000 2.095 205 F HA 0.253 4.752 4.527 -0.047 0.000 0.298 205 F C 0.975 176.745 175.800 -0.049 0.000 1.104 205 F CA 1.121 59.095 58.000 -0.044 0.000 1.232 205 F CB -0.218 38.740 39.000 -0.070 0.000 0.987 205 F HN 0.429 nan 8.300 nan 0.000 0.475 206 L N 1.151 122.391 121.223 0.027 0.000 2.603 206 L HA 0.185 4.496 4.340 -0.048 0.000 0.242 206 L C -0.340 176.508 176.870 -0.035 0.000 1.169 206 L CA -0.316 54.482 54.840 -0.070 0.000 1.029 206 L CB 0.010 42.051 42.059 -0.030 0.000 1.361 206 L HN -0.018 nan 8.230 nan 0.000 0.439 207 D N 1.711 122.082 120.400 -0.048 0.000 2.343 207 D HA -0.012 4.599 4.640 -0.048 0.000 0.255 207 D C 0.773 177.053 176.300 -0.033 0.000 1.187 207 D CA 0.038 54.021 54.000 -0.027 0.000 0.875 207 D CB 1.204 41.990 40.800 -0.024 0.000 1.136 207 D HN 0.501 nan 8.370 nan 0.000 0.469 208 E N 2.868 123.055 120.200 -0.021 0.000 2.110 208 E HA -0.181 4.140 4.350 -0.048 0.000 0.193 208 E C 1.412 177.999 176.600 -0.021 0.000 0.988 208 E CA 0.775 57.162 56.400 -0.021 0.000 0.804 208 E CB 0.218 29.909 29.700 -0.014 0.000 0.745 208 E HN 0.508 nan 8.360 nan 0.000 0.458 209 N N 0.403 119.093 118.700 -0.017 0.000 2.084 209 N HA -0.131 4.581 4.740 -0.048 0.000 0.190 209 N C 1.979 177.478 175.510 -0.018 0.000 1.030 209 N CA 0.932 53.973 53.050 -0.015 0.000 0.849 209 N CB -0.329 38.151 38.487 -0.010 0.000 1.012 209 N HN 0.022 nan 8.380 nan 0.000 0.423 210 V N 1.892 121.791 119.914 -0.024 0.000 2.343 210 V HA -0.157 3.935 4.120 -0.048 0.000 0.247 210 V C 2.409 178.481 176.094 -0.036 0.000 1.051 210 V CA 1.159 63.442 62.300 -0.029 0.000 1.036 210 V CB -0.495 31.306 31.823 -0.037 0.000 0.654 210 V HN 0.205 nan 8.190 nan 0.000 0.451 211 L N -0.463 120.733 121.223 -0.044 0.000 2.093 211 L HA -0.154 4.158 4.340 -0.048 0.000 0.208 211 L C 2.687 179.537 176.870 -0.034 0.000 1.085 211 L CA 1.656 56.467 54.840 -0.048 0.000 0.755 211 L CB -0.592 41.434 42.059 -0.056 0.000 0.904 211 L HN 0.232 nan 8.230 nan 0.000 0.435 212 R N 0.672 121.156 120.500 -0.026 0.000 2.096 212 R HA -0.169 4.143 4.340 -0.048 0.000 0.235 212 R C 1.764 178.055 176.300 -0.016 0.000 1.127 212 R CA 1.405 57.494 56.100 -0.019 0.000 0.968 212 R CB -0.011 30.280 30.300 -0.015 0.000 0.861 212 R HN 0.398 nan 8.270 nan 0.000 0.440 213 E N -1.241 118.950 120.200 -0.015 0.000 2.511 213 E HA 0.053 4.375 4.350 -0.048 0.000 0.196 213 E C 0.503 177.098 176.600 -0.009 0.000 1.066 213 E CA 0.420 56.815 56.400 -0.009 0.000 0.871 213 E CB 0.522 30.218 29.700 -0.006 0.000 0.863 213 E HN 0.646 nan 8.360 nan 0.000 0.520 214 G N 0.430 109.220 108.800 -0.016 0.000 2.131 214 G HA2 -0.258 3.674 3.960 -0.048 0.000 0.223 214 G HA3 -0.258 3.674 3.960 -0.048 0.000 0.223 214 G C 0.845 175.731 174.900 -0.022 0.000 0.990 214 G CA -0.083 45.007 45.100 -0.017 0.000 0.671 214 G HN 0.461 nan 8.290 nan 0.000 0.521 215 G N 0.339 109.121 108.800 -0.029 0.000 2.509 215 G HA2 0.271 4.203 3.960 -0.048 0.000 0.218 215 G HA3 0.271 4.203 3.960 -0.048 0.000 0.218 215 G C 1.507 176.371 174.900 -0.060 0.000 1.124 215 G CA 1.342 46.422 45.100 -0.033 0.000 0.776 215 G HN 1.420 nan 8.290 nan 0.000 0.547 216 G N -0.315 108.437 108.800 -0.081 0.000 2.920 216 G HA2 0.228 4.160 3.960 -0.048 0.000 0.208 216 G HA3 0.228 4.160 3.960 -0.048 0.000 0.208 216 G C 0.407 175.212 174.900 -0.158 0.000 1.159 216 G CA -0.171 44.857 45.100 -0.119 0.000 0.784 216 G HN 0.311 nan 8.290 nan 0.000 0.535 217 E N 0.007 120.137 120.200 -0.117 0.000 2.212 217 E HA 0.353 4.675 4.350 -0.048 0.000 0.270 217 E C -0.771 175.778 176.600 -0.084 0.000 0.956 217 E CA -1.070 55.252 56.400 -0.131 0.000 0.825 217 E CB 1.241 30.920 29.700 -0.035 0.000 1.167 217 E HN 0.022 nan 8.360 nan 0.000 0.400 218 F N 1.178 121.125 119.950 -0.004 0.000 2.607 218 F HA 0.029 4.529 4.527 -0.044 0.000 0.374 218 F C 0.631 176.435 175.800 0.007 0.000 1.104 218 F CA -0.086 57.913 58.000 -0.003 0.000 1.296 218 F CB -0.000 39.002 39.000 0.004 0.000 1.085 218 F HN 0.166 nan 8.300 nan 0.000 0.584 219 L N 6.073 127.425 121.223 0.215 0.000 2.343 219 L HA 0.526 4.837 4.340 -0.048 0.000 0.278 219 L C -0.848 176.089 176.870 0.112 0.000 0.996 219 L CA -0.589 54.330 54.840 0.131 0.000 0.831 219 L CB 1.312 43.426 42.059 0.092 0.000 1.232 219 L HN 0.686 nan 8.230 nan 0.000 0.413 220 M N 4.803 124.460 119.600 0.095 0.000 2.294 220 M HA 0.526 4.978 4.480 -0.048 0.000 0.335 220 M C -0.713 175.635 176.300 0.080 0.000 1.079 220 M CA -0.494 54.852 55.300 0.076 0.000 0.982 220 M CB 1.304 33.938 32.600 0.058 0.000 1.651 220 M HN 0.574 nan 8.290 nan 0.000 0.437 221 R N 3.477 124.030 120.500 0.087 0.000 2.593 221 R HA 0.220 4.531 4.340 -0.048 0.000 0.282 221 R C 1.236 177.598 176.300 0.103 0.000 1.300 221 R CA -0.019 56.136 56.100 0.092 0.000 1.221 221 R CB 0.202 30.560 30.300 0.098 0.000 1.157 221 R HN 1.067 nan 8.270 nan 0.000 0.555 222 G N 2.114 110.970 108.800 0.094 0.000 2.514 222 G HA2 -0.298 3.633 3.960 -0.048 0.000 0.217 222 G HA3 -0.298 3.633 3.960 -0.048 0.000 0.217 222 G C 1.487 176.460 174.900 0.121 0.000 1.198 222 G CA 0.371 45.532 45.100 0.102 0.000 0.780 222 G HN 0.338 nan 8.290 nan 0.000 0.565 223 R N 1.051 121.608 120.500 0.096 0.000 2.066 223 R HA -0.024 4.288 4.340 -0.048 0.000 0.232 223 R C 0.364 176.752 176.300 0.147 0.000 1.131 223 R CA 1.420 57.581 56.100 0.101 0.000 0.955 223 R CB -1.478 28.855 30.300 0.056 0.000 0.851 223 R HN 0.267 nan 8.270 nan 0.000 0.432 224 P HA -0.150 nan 4.420 nan 0.000 0.216 224 P C 1.541 178.940 177.300 0.165 0.000 1.153 224 P CA 1.418 64.609 63.100 0.152 0.000 0.858 224 P CB -0.206 31.586 31.700 0.153 0.000 0.789 225 M N -2.456 117.244 119.600 0.167 0.000 2.132 225 M HA -0.127 4.325 4.480 -0.048 0.000 0.263 225 M C 1.993 178.350 176.300 0.095 0.000 1.065 225 M CA 1.642 57.039 55.300 0.162 0.000 1.122 225 M CB -0.507 32.195 32.600 0.171 0.000 1.365 225 M HN -0.193 nan 8.290 nan 0.000 0.411 226 F N 1.474 121.420 119.950 -0.006 0.000 2.095 226 F HA -0.286 4.203 4.527 -0.063 0.000 0.298 226 F C 2.228 177.968 175.800 -0.100 0.000 1.104 226 F CA 1.914 59.879 58.000 -0.059 0.000 1.232 226 F CB -0.210 38.764 39.000 -0.044 0.000 0.987 226 F HN 0.173 nan 8.300 nan 0.000 0.475 227 E N -0.727 119.542 120.200 0.115 0.000 2.051 227 E HA -0.267 4.054 4.350 -0.048 0.000 0.192 227 E C 2.295 178.799 176.600 -0.159 0.000 0.991 227 E CA 1.585 57.987 56.400 0.004 0.000 0.799 227 E CB -1.059 28.696 29.700 0.092 0.000 0.748 227 E HN 0.614 nan 8.360 nan 0.000 0.449 228 H N 0.347 119.275 119.070 -0.237 0.000 2.363 228 H HA 0.046 4.574 4.556 -0.047 0.000 0.301 228 H C 1.911 176.859 175.328 -0.634 0.000 1.074 228 H CA 1.330 57.153 56.048 -0.375 0.000 1.354 228 H CB 0.297 29.824 29.762 -0.393 0.000 1.397 228 H HN 0.120 nan 8.280 nan 0.000 0.516 229 A N 0.784 123.101 122.820 -0.837 0.000 1.865 229 A HA -0.222 4.070 4.320 -0.048 0.000 0.217 229 A C 2.788 179.822 177.584 -0.917 0.000 1.191 229 A CA 2.597 53.775 52.037 -1.433 0.000 0.623 229 A CB -0.997 17.433 19.000 -0.949 0.000 0.826 229 A HN 0.648 nan 8.150 nan 0.000 0.444 230 S N -0.499 114.754 115.700 -0.745 0.000 2.368 230 S HA -0.252 4.190 4.470 -0.048 0.000 0.225 230 S C 1.999 176.331 174.600 -0.447 0.000 1.030 230 S CA 1.477 59.321 58.200 -0.593 0.000 0.999 230 S CB -0.617 62.167 63.200 -0.694 0.000 0.844 230 S HN 0.665 nan 8.310 nan 0.000 0.459 231 Q N 0.773 120.307 119.800 -0.443 0.000 2.084 231 Q HA -0.066 4.246 4.340 -0.048 0.000 0.202 231 Q C 2.389 178.130 176.000 -0.431 0.000 0.978 231 Q CA 1.909 57.494 55.803 -0.365 0.000 0.844 231 Q CB -0.578 27.972 28.738 -0.314 0.000 0.898 231 Q HN 0.634 nan 8.270 nan 0.000 0.426 232 T N 1.225 115.408 114.554 -0.619 0.000 2.737 232 T HA -0.102 4.219 4.350 -0.048 0.000 0.265 232 T C 1.866 176.302 174.700 -0.440 0.000 1.038 232 T CA 0.919 62.620 62.100 -0.664 0.000 1.144 232 T CB -0.223 68.153 68.868 -0.819 0.000 0.866 232 T HN 0.144 nan 8.240 nan 0.000 0.434 233 L N 0.715 121.732 121.223 -0.344 0.000 2.046 233 L HA -0.096 4.216 4.340 -0.048 0.000 0.208 233 L C 2.682 179.468 176.870 -0.140 0.000 1.077 233 L CA 0.907 55.644 54.840 -0.172 0.000 0.747 233 L CB -0.707 41.271 42.059 -0.135 0.000 0.896 233 L HN 0.132 nan 8.230 nan 0.000 0.432 234 V N -0.217 119.592 119.914 -0.175 0.000 2.295 234 V HA -0.318 3.773 4.120 -0.048 0.000 0.246 234 V C 2.677 178.700 176.094 -0.117 0.000 1.049 234 V CA 2.011 64.236 62.300 -0.124 0.000 1.024 234 V CB -0.687 31.056 31.823 -0.133 0.000 0.648 234 V HN 0.456 nan 8.190 nan 0.000 0.447 235 R N 0.568 120.966 120.500 -0.170 0.000 2.070 235 R HA -0.167 4.144 4.340 -0.048 0.000 0.233 235 R C 2.396 178.628 176.300 -0.113 0.000 1.137 235 R CA 2.389 58.398 56.100 -0.152 0.000 0.945 235 R CB -0.403 29.770 30.300 -0.212 0.000 0.845 235 R HN 0.698 nan 8.270 nan 0.000 0.430 236 I N -1.855 118.633 120.570 -0.137 0.000 2.394 236 I HA -0.012 4.129 4.170 -0.048 0.000 0.251 236 I C 2.261 178.380 176.117 0.002 0.000 1.136 236 I CA 1.457 62.725 61.300 -0.053 0.000 1.425 236 I CB -0.527 37.452 38.000 -0.036 0.000 1.079 236 I HN 0.103 nan 8.210 nan 0.000 0.425 237 A N 2.262 125.075 122.820 -0.011 0.000 1.877 237 A HA -0.027 4.264 4.320 -0.048 0.000 0.216 237 A C 2.451 180.040 177.584 0.008 0.000 1.186 237 A CA 1.864 53.906 52.037 0.008 0.000 0.620 237 A CB -1.672 17.330 19.000 0.005 0.000 0.822 237 A HN 0.526 nan 8.150 nan 0.000 0.443 238 G N -0.454 108.341 108.800 -0.008 0.000 2.446 238 G HA2 -0.259 3.673 3.960 -0.048 0.000 0.217 238 G HA3 -0.259 3.673 3.960 -0.048 0.000 0.217 238 G C 1.434 176.339 174.900 0.009 0.000 1.168 238 G CA 1.126 46.223 45.100 -0.005 0.000 0.771 238 G HN 0.665 nan 8.290 nan 0.000 0.551 239 E N -0.661 119.544 120.200 0.009 0.000 2.051 239 E HA -0.149 4.172 4.350 -0.048 0.000 0.192 239 E C 2.361 178.992 176.600 0.051 0.000 0.991 239 E CA 1.265 57.679 56.400 0.024 0.000 0.799 239 E CB -0.198 29.518 29.700 0.027 0.000 0.748 239 E HN 0.402 nan 8.360 nan 0.000 0.449 240 M N 0.623 120.267 119.600 0.073 0.000 2.086 240 M HA -0.147 4.304 4.480 -0.048 0.000 0.261 240 M C 1.836 178.233 176.300 0.161 0.000 1.067 240 M CA 1.388 56.766 55.300 0.129 0.000 1.116 240 M CB -0.194 32.469 32.600 0.106 0.000 1.348 240 M HN 0.041 nan 8.290 nan 0.000 0.407 241 L N 0.162 121.439 121.223 0.089 0.000 2.017 241 L HA -0.044 4.268 4.340 -0.048 0.000 0.208 241 L C 2.608 179.524 176.870 0.076 0.000 1.073 241 L CA 2.177 57.063 54.840 0.077 0.000 0.745 241 L CB -1.868 40.211 42.059 0.034 0.000 0.894 241 L HN 0.426 nan 8.230 nan 0.000 0.432 242 A N -0.744 122.103 122.820 0.044 0.000 1.940 242 A HA -0.165 4.127 4.320 -0.048 0.000 0.219 242 A C 2.460 180.043 177.584 -0.001 0.000 1.176 242 A CA 1.746 53.795 52.037 0.020 0.000 0.631 242 A CB -0.891 18.114 19.000 0.007 0.000 0.814 242 A HN 0.401 nan 8.150 nan 0.000 0.446 243 A N -1.581 121.232 122.820 -0.011 0.000 2.024 243 A HA -0.180 4.111 4.320 -0.048 0.000 0.220 243 A C 1.767 179.162 177.584 -0.315 0.000 1.164 243 A CA 1.545 53.495 52.037 -0.144 0.000 0.643 243 A CB -0.654 18.254 19.000 -0.154 0.000 0.806 243 A HN 0.705 nan 8.150 nan 0.000 0.451 244 H N -1.415 117.658 119.070 0.004 0.000 2.672 244 H HA 0.192 4.719 4.556 -0.048 0.000 0.277 244 H C -0.393 174.934 175.328 -0.001 0.000 1.074 244 H CA 0.318 56.367 56.048 0.002 0.000 1.173 244 H CB 0.199 29.962 29.762 0.002 0.000 1.558 244 H HN 0.645 nan 8.280 nan 0.000 0.539 245 E N 1.081 121.319 120.200 0.064 0.000 2.440 245 E HA -0.192 4.129 4.350 -0.048 0.000 0.246 245 E C -0.596 176.031 176.600 0.045 0.000 1.165 245 E CA 0.082 56.505 56.400 0.038 0.000 0.726 245 E CB -1.449 28.264 29.700 0.021 0.000 1.271 245 E HN 0.440 nan 8.360 nan 0.000 0.397 246 L N 0.012 121.271 121.223 0.059 0.000 2.343 246 L HA 0.399 4.711 4.340 -0.048 0.000 0.275 246 L C 0.863 177.745 176.870 0.019 0.000 1.056 246 L CA -0.326 54.536 54.840 0.037 0.000 0.804 246 L CB 1.565 43.647 42.059 0.037 0.000 1.203 246 L HN -0.017 nan 8.230 nan 0.000 0.440 247 T N 0.893 115.452 114.554 0.007 0.000 2.912 247 T HA 0.377 4.699 4.350 -0.048 0.000 0.280 247 T C 1.404 176.098 174.700 -0.009 0.000 0.989 247 T CA -0.619 61.482 62.100 0.000 0.000 0.995 247 T CB 0.755 69.623 68.868 -0.001 0.000 1.077 247 T HN 0.501 nan 8.240 nan 0.000 0.531 248 L N 1.045 122.262 121.223 -0.010 0.000 2.051 248 L HA -0.150 4.162 4.340 -0.048 0.000 0.214 248 L C 2.189 179.041 176.870 -0.031 0.000 1.076 248 L CA 1.598 56.427 54.840 -0.019 0.000 0.758 248 L CB -0.666 41.387 42.059 -0.010 0.000 0.890 248 L HN 0.637 nan 8.230 nan 0.000 0.433 249 D N -0.147 120.240 120.400 -0.022 0.000 2.263 249 D HA -0.148 4.463 4.640 -0.048 0.000 0.208 249 D C 1.649 177.930 176.300 -0.033 0.000 0.971 249 D CA 0.988 54.974 54.000 -0.024 0.000 0.867 249 D CB -0.262 40.531 40.800 -0.012 0.000 0.929 249 D HN 0.401 nan 8.370 nan 0.000 0.492 250 D N -0.049 120.333 120.400 -0.030 0.000 2.347 250 D HA -0.020 4.591 4.640 -0.048 0.000 0.215 250 D C 0.622 176.894 176.300 -0.046 0.000 0.976 250 D CA 0.247 54.228 54.000 -0.031 0.000 0.884 250 D CB 0.771 41.560 40.800 -0.018 0.000 0.915 250 D HN 0.186 nan 8.370 nan 0.000 0.526 251 I N 1.787 122.319 120.570 -0.064 0.000 2.315 251 I HA 0.058 4.199 4.170 -0.048 0.000 0.291 251 I C 1.022 177.055 176.117 -0.140 0.000 1.006 251 I CA -0.177 61.069 61.300 -0.089 0.000 1.265 251 I CB 1.604 39.545 38.000 -0.099 0.000 1.387 251 I HN -0.228 nan 8.210 nan 0.000 0.475 252 D N 4.263 124.568 120.400 -0.157 0.000 2.277 252 D HA 0.051 4.663 4.640 -0.048 0.000 0.209 252 D C 0.280 176.205 176.300 -0.625 0.000 0.970 252 D CA 1.092 54.896 54.000 -0.326 0.000 0.874 252 D CB 0.645 41.299 40.800 -0.243 0.000 0.982 252 D HN 0.489 nan 8.370 nan 0.000 0.504 253 H N -0.276 118.711 119.070 -0.138 0.000 2.865 253 H HA 0.376 4.903 4.556 -0.048 0.000 0.362 253 H C -0.910 174.263 175.328 -0.259 0.000 1.114 253 H CA -0.475 55.462 56.048 -0.185 0.000 1.208 253 H CB 2.433 32.126 29.762 -0.115 0.000 1.727 253 H HN -0.277 nan 8.280 nan 0.000 0.534 254 V N 4.908 124.622 119.914 -0.334 0.000 2.409 254 V HA 0.240 4.331 4.120 -0.048 0.000 0.291 254 V C -0.078 175.801 176.094 -0.359 0.000 1.020 254 V CA -0.692 61.318 62.300 -0.482 0.000 0.848 254 V CB 1.653 32.826 31.823 -1.083 0.000 0.990 254 V HN 0.485 nan 8.190 nan 0.000 0.430 255 I N 4.265 124.736 120.570 -0.165 0.000 2.354 255 I HA 0.376 4.517 4.170 -0.048 0.000 0.286 255 I C -0.089 176.020 176.117 -0.012 0.000 1.007 255 I CA -0.221 61.031 61.300 -0.079 0.000 1.167 255 I CB 1.091 39.080 38.000 -0.018 0.000 1.320 255 I HN 0.647 nan 8.210 nan 0.000 0.458 256 C N 6.842 126.163 119.300 0.035 0.000 2.455 256 C HA 0.488 4.919 4.460 -0.048 0.000 0.320 256 C C 0.359 175.421 174.990 0.119 0.000 1.226 256 C CA -0.447 58.634 59.018 0.105 0.000 1.569 256 C CB 0.701 28.553 27.740 0.187 0.000 2.200 256 C HN 0.865 nan 8.230 nan 0.000 0.491 257 H N 3.728 122.839 119.070 0.068 0.000 2.972 257 H HA 0.276 4.805 4.556 -0.043 0.000 0.343 257 H C 0.019 175.380 175.328 0.055 0.000 1.054 257 H CA 1.271 57.358 56.048 0.065 0.000 1.412 257 H CB 0.577 30.392 29.762 0.087 0.000 1.385 257 H HN 0.738 nan 8.280 nan 0.000 0.600 258 Q N 5.218 124.662 119.800 -0.594 0.000 3.021 258 Q HA 0.242 4.553 4.340 -0.048 0.000 0.234 258 Q C -2.725 173.026 176.000 -0.415 0.000 0.930 258 Q CA -1.938 53.634 55.803 -0.384 0.000 0.714 258 Q CB 2.184 30.838 28.738 -0.139 0.000 1.325 258 Q HN 0.475 nan 8.270 nan 0.000 0.473 259 P HA -0.120 nan 4.420 nan 0.000 0.221 259 P C -0.548 176.712 177.300 -0.067 0.000 1.155 259 P CA 1.186 64.176 63.100 -0.183 0.000 0.812 259 P CB 0.285 31.948 31.700 -0.062 0.000 0.801 260 N N -2.958 115.707 118.700 -0.057 0.000 2.927 260 N HA 0.163 4.874 4.740 -0.048 0.000 0.248 260 N C 0.017 175.514 175.510 -0.021 0.000 1.443 260 N CA -0.805 52.234 53.050 -0.018 0.000 0.870 260 N CB 0.046 38.543 38.487 0.016 0.000 1.444 260 N HN -0.337 nan 8.380 nan 0.000 0.519 261 L N 0.452 121.663 121.223 -0.020 0.000 2.217 261 L HA 0.234 4.545 4.340 -0.048 0.000 0.211 261 L C 2.098 178.957 176.870 -0.018 0.000 1.107 261 L CA 1.415 56.236 54.840 -0.032 0.000 0.783 261 L CB -0.510 41.527 42.059 -0.036 0.000 0.919 261 L HN 0.630 nan 8.230 nan 0.000 0.442 262 R N -0.761 119.758 120.500 0.032 0.000 2.096 262 R HA -0.116 4.196 4.340 -0.048 0.000 0.235 262 R C 2.221 178.668 176.300 0.245 0.000 1.127 262 R CA 1.706 57.875 56.100 0.114 0.000 0.968 262 R CB -0.400 29.950 30.300 0.083 0.000 0.861 262 R HN 0.379 nan 8.270 nan 0.000 0.440 263 I N 0.478 121.168 120.570 0.200 0.000 2.179 263 I HA -0.287 3.855 4.170 -0.048 0.000 0.242 263 I C 2.244 178.276 176.117 -0.141 0.000 1.088 263 I CA 0.858 62.096 61.300 -0.104 0.000 1.357 263 I CB -0.215 37.662 38.000 -0.204 0.000 1.051 263 I HN 0.120 nan 8.210 nan 0.000 0.409 264 L N 0.828 121.983 121.223 -0.112 0.000 2.042 264 L HA -0.267 4.044 4.340 -0.048 0.000 0.210 264 L C 2.010 178.722 176.870 -0.263 0.000 1.076 264 L CA 1.979 56.715 54.840 -0.175 0.000 0.749 264 L CB -0.836 41.138 42.059 -0.141 0.000 0.893 264 L HN 0.212 nan 8.230 nan 0.000 0.432 265 D N -0.640 119.659 120.400 -0.168 0.000 2.104 265 D HA -0.172 4.439 4.640 -0.048 0.000 0.194 265 D C 2.194 178.407 176.300 -0.146 0.000 0.994 265 D CA 1.559 55.462 54.000 -0.162 0.000 0.830 265 D CB -0.205 40.548 40.800 -0.079 0.000 0.959 265 D HN 0.425 nan 8.370 nan 0.000 0.452 266 A N 0.573 123.345 122.820 -0.079 0.000 1.877 266 A HA -0.145 4.146 4.320 -0.048 0.000 0.216 266 A C 2.564 180.064 177.584 -0.139 0.000 1.186 266 A CA 1.428 53.421 52.037 -0.074 0.000 0.620 266 A CB -0.783 18.191 19.000 -0.042 0.000 0.822 266 A HN 0.153 nan 8.150 nan 0.000 0.443 267 V N 0.223 120.029 119.914 -0.181 0.000 2.295 267 V HA -0.266 3.825 4.120 -0.048 0.000 0.246 267 V C 2.791 178.795 176.094 -0.150 0.000 1.049 267 V CA 2.146 64.360 62.300 -0.142 0.000 1.024 267 V CB -0.751 31.020 31.823 -0.087 0.000 0.648 267 V HN 0.700 nan 8.190 nan 0.000 0.447 268 Q N 0.377 119.949 119.800 -0.379 0.000 2.061 268 Q HA -0.284 4.028 4.340 -0.048 0.000 0.204 268 Q C 2.239 178.124 176.000 -0.192 0.000 0.984 268 Q CA 2.444 57.950 55.803 -0.494 0.000 0.846 268 Q CB -0.158 28.081 28.738 -0.833 0.000 0.902 268 Q HN 0.723 nan 8.270 nan 0.000 0.421 269 E N 0.265 120.366 120.200 -0.164 0.000 2.038 269 E HA -0.195 4.126 4.350 -0.048 0.000 0.195 269 E C 2.134 178.697 176.600 -0.061 0.000 1.000 269 E CA 1.890 58.234 56.400 -0.094 0.000 0.803 269 E CB -0.026 29.626 29.700 -0.079 0.000 0.750 269 E HN 0.432 nan 8.360 nan 0.000 0.448 270 Q N -0.522 119.240 119.800 -0.064 0.000 2.167 270 Q HA -0.065 4.247 4.340 -0.048 0.000 0.202 270 Q C 2.239 178.222 176.000 -0.029 0.000 0.970 270 Q CA 0.974 56.748 55.803 -0.048 0.000 0.855 270 Q CB 0.033 28.733 28.738 -0.063 0.000 0.911 270 Q HN 0.337 nan 8.270 nan 0.000 0.438 271 L N -1.133 120.083 121.223 -0.012 0.000 2.270 271 L HA 0.064 4.376 4.340 -0.048 0.000 0.210 271 L C 1.342 178.226 176.870 0.023 0.000 1.104 271 L CA 0.620 55.471 54.840 0.019 0.000 0.804 271 L CB -0.142 41.961 42.059 0.073 0.000 0.937 271 L HN 0.457 nan 8.230 nan 0.000 0.450 272 G N 0.844 109.654 108.800 0.017 0.000 2.148 272 G HA2 -0.294 3.637 3.960 -0.048 0.000 0.254 272 G HA3 -0.294 3.637 3.960 -0.048 0.000 0.254 272 G C 0.227 175.148 174.900 0.034 0.000 0.981 272 G CA -0.063 45.045 45.100 0.014 0.000 0.670 272 G HN 0.285 nan 8.290 nan 0.000 0.528 273 I N 1.842 122.463 120.570 0.085 0.000 2.441 273 I HA 0.266 4.407 4.170 -0.048 0.000 0.287 273 I C -1.716 174.473 176.117 0.120 0.000 1.049 273 I CA -2.297 59.062 61.300 0.097 0.000 1.381 273 I CB 1.195 39.266 38.000 0.118 0.000 1.409 273 I HN -0.130 nan 8.210 nan 0.000 0.523 274 P HA 0.021 nan 4.420 nan 0.000 0.265 274 P C 0.006 177.309 177.300 0.004 0.000 1.193 274 P CA -0.052 63.045 63.100 -0.004 0.000 0.765 274 P CB 0.477 32.159 31.700 -0.030 0.000 0.823 275 Q N 1.697 121.524 119.800 0.045 0.000 2.152 275 Q HA -0.279 4.033 4.340 -0.048 0.000 0.206 275 Q C 1.755 177.825 176.000 0.118 0.000 0.985 275 Q CA 2.046 57.882 55.803 0.055 0.000 0.863 275 Q CB -0.685 28.052 28.738 -0.000 0.000 0.904 275 Q HN 0.727 nan 8.270 nan 0.000 0.422 276 H N -0.162 118.962 119.070 0.090 0.000 2.489 276 H HA 0.004 4.530 4.556 -0.050 0.000 0.293 276 H C 1.306 176.664 175.328 0.050 0.000 1.066 276 H CA 1.185 57.271 56.048 0.064 0.000 1.305 276 H CB -0.001 29.782 29.762 0.035 0.000 1.386 276 H HN 0.059 nan 8.280 nan 0.000 0.551 277 K N -0.200 119.935 120.400 -0.441 0.000 2.418 277 K HA 0.058 4.350 4.320 -0.048 0.000 0.195 277 K C -0.575 175.884 176.600 -0.234 0.000 1.035 277 K CA 0.021 56.098 56.287 -0.349 0.000 1.003 277 K CB 0.199 32.422 32.500 -0.461 0.000 0.793 277 K HN 0.211 nan 8.250 nan 0.000 0.494 278 F N 1.465 121.312 119.950 -0.172 0.000 2.421 278 F HA 0.212 4.728 4.527 -0.017 0.000 0.358 278 F C 0.512 176.176 175.800 -0.227 0.000 1.115 278 F CA -1.012 56.893 58.000 -0.158 0.000 1.160 278 F CB 0.793 39.716 39.000 -0.128 0.000 1.123 278 F HN -0.084 nan 8.300 nan 0.000 0.508 279 A N 4.242 126.910 122.820 -0.254 0.000 2.409 279 A HA 0.576 4.868 4.320 -0.048 0.000 0.262 279 A C -0.580 176.778 177.584 -0.377 0.000 1.113 279 A CA -0.413 51.201 52.037 -0.704 0.000 0.790 279 A CB 0.182 18.474 19.000 -1.181 0.000 1.046 279 A HN 0.539 nan 8.150 nan 0.000 0.496 280 V N 2.903 122.659 119.914 -0.264 0.000 2.448 280 V HA 0.556 4.647 4.120 -0.048 0.000 0.295 280 V C 0.939 177.096 176.094 0.104 0.000 1.025 280 V CA 0.303 62.588 62.300 -0.025 0.000 0.859 280 V CB 1.419 33.256 31.823 0.022 0.000 0.988 280 V HN 1.144 nan 8.190 nan 0.000 0.431 281 T N 0.075 114.681 114.554 0.087 0.000 2.992 281 T HA 0.008 4.329 4.350 -0.048 0.000 0.255 281 T C 1.500 176.246 174.700 0.077 0.000 0.938 281 T CA 0.819 62.988 62.100 0.114 0.000 0.895 281 T CB 0.545 69.481 68.868 0.113 0.000 1.221 281 T HN 0.260 nan 8.240 nan 0.000 0.512 282 V N 3.968 123.908 119.914 0.043 0.000 2.469 282 V HA -0.212 3.880 4.120 -0.048 0.000 0.251 282 V C 2.411 178.531 176.094 0.043 0.000 1.064 282 V CA 2.837 65.154 62.300 0.029 0.000 1.066 282 V CB -0.686 31.130 31.823 -0.012 0.000 0.667 282 V HN 0.742 nan 8.190 nan 0.000 0.461 283 D N -0.265 120.161 120.400 0.044 0.000 2.178 283 D HA -0.247 4.365 4.640 -0.048 0.000 0.201 283 D C 2.035 178.374 176.300 0.066 0.000 0.980 283 D CA 1.579 55.606 54.000 0.045 0.000 0.842 283 D CB -0.354 40.470 40.800 0.040 0.000 0.948 283 D HN 0.519 nan 8.370 nan 0.000 0.472 284 R N -1.286 119.273 120.500 0.099 0.000 2.344 284 R HA 0.248 4.560 4.340 -0.048 0.000 0.209 284 R C 1.141 177.578 176.300 0.228 0.000 0.886 284 R CA -0.217 55.974 56.100 0.152 0.000 1.040 284 R CB 0.528 30.927 30.300 0.164 0.000 1.114 284 R HN 0.056 nan 8.270 nan 0.000 0.547 285 L N -0.570 120.758 121.223 0.175 0.000 2.638 285 L HA 0.354 4.665 4.340 -0.048 0.000 0.232 285 L C 0.990 177.956 176.870 0.160 0.000 1.099 285 L CA 0.771 55.735 54.840 0.207 0.000 0.883 285 L CB 0.200 42.344 42.059 0.141 0.000 1.136 285 L HN 0.299 nan 8.230 nan 0.000 0.492 286 G N 0.809 109.673 108.800 0.107 0.000 2.645 286 G HA2 -0.339 3.593 3.960 -0.048 0.000 0.246 286 G HA3 -0.339 3.593 3.960 -0.048 0.000 0.246 286 G C 0.021 174.965 174.900 0.073 0.000 1.322 286 G CA -0.010 45.141 45.100 0.085 0.000 0.898 286 G HN 0.338 nan 8.290 nan 0.000 0.573 287 N N 0.539 119.280 118.700 0.069 0.000 2.437 287 N HA 0.497 5.208 4.740 -0.048 0.000 0.243 287 N C 0.967 176.529 175.510 0.087 0.000 1.041 287 N CA -0.322 52.760 53.050 0.053 0.000 0.940 287 N CB 0.263 38.769 38.487 0.031 0.000 1.133 287 N HN 0.479 nan 8.380 nan 0.000 0.506 288 M N 3.089 122.754 119.600 0.108 0.000 2.549 288 M HA 0.279 4.730 4.480 -0.048 0.000 0.273 288 M C 1.081 177.450 176.300 0.115 0.000 1.213 288 M CA -0.336 55.033 55.300 0.115 0.000 0.976 288 M CB -0.197 32.474 32.600 0.119 0.000 1.457 288 M HN 0.661 nan 8.290 nan 0.000 0.485 289 A N 1.026 123.928 122.820 0.138 0.000 5.391 289 A HA -0.360 3.931 4.320 -0.048 0.000 0.315 289 A C 1.600 179.223 177.584 0.065 0.000 1.874 289 A CA 2.231 54.324 52.037 0.093 0.000 0.714 289 A CB -2.060 16.939 19.000 -0.001 0.000 1.335 289 A HN 0.710 nan 8.150 nan 0.000 0.382 290 S N 0.014 115.704 115.700 -0.017 0.000 2.469 290 S HA 0.206 4.647 4.470 -0.048 0.000 0.238 290 S C 1.858 176.471 174.600 0.021 0.000 0.998 290 S CA 1.716 59.891 58.200 -0.041 0.000 0.957 290 S CB -0.746 62.423 63.200 -0.052 0.000 0.764 290 S HN 2.192 nan 8.310 nan 0.000 0.514 291 A N 1.349 124.203 122.820 0.057 0.000 2.067 291 A HA 0.108 4.399 4.320 -0.048 0.000 0.217 291 A C 2.337 179.977 177.584 0.092 0.000 1.156 291 A CA 1.278 53.357 52.037 0.070 0.000 0.683 291 A CB -1.171 17.876 19.000 0.078 0.000 0.808 291 A HN 0.591 nan 8.150 nan 0.000 0.455 292 S N -0.259 115.525 115.700 0.139 0.000 2.359 292 S HA -0.203 4.239 4.470 -0.048 0.000 0.223 292 S C 2.086 176.764 174.600 0.130 0.000 1.039 292 S CA 2.599 60.892 58.200 0.156 0.000 1.042 292 S CB -0.630 62.720 63.200 0.250 0.000 0.915 292 S HN 0.610 nan 8.310 nan 0.000 0.439 293 T N 2.911 117.557 114.554 0.154 0.000 2.674 293 T HA -0.011 4.311 4.350 -0.048 0.000 0.265 293 T C -0.664 174.067 174.700 0.051 0.000 1.039 293 T CA 1.550 63.712 62.100 0.104 0.000 1.150 293 T CB -1.366 67.564 68.868 0.104 0.000 0.864 293 T HN 0.542 nan 8.240 nan 0.000 0.427 294 P HA 0.044 nan 4.420 nan 0.000 0.219 294 P C 1.656 178.960 177.300 0.007 0.000 1.150 294 P CA 0.695 63.796 63.100 0.001 0.000 0.814 294 P CB -0.247 31.452 31.700 -0.002 0.000 0.787 295 V N 0.564 120.493 119.914 0.024 0.000 2.295 295 V HA -0.215 3.876 4.120 -0.048 0.000 0.246 295 V C 2.635 178.668 176.094 -0.103 0.000 1.049 295 V CA 2.683 64.966 62.300 -0.029 0.000 1.024 295 V CB -1.916 29.908 31.823 0.002 0.000 0.648 295 V HN 0.182 nan 8.190 nan 0.000 0.447 296 T N 0.341 114.897 114.554 0.003 0.000 2.708 296 T HA -0.182 4.139 4.350 -0.048 0.000 0.266 296 T C 1.899 176.692 174.700 0.154 0.000 1.037 296 T CA 1.763 63.919 62.100 0.094 0.000 1.146 296 T CB -0.372 68.537 68.868 0.068 0.000 0.865 296 T HN 0.271 nan 8.240 nan 0.000 0.435 297 L N 1.422 122.693 121.223 0.081 0.000 2.012 297 L HA -0.026 4.286 4.340 -0.048 0.000 0.210 297 L C 2.623 179.568 176.870 0.125 0.000 1.073 297 L CA 2.018 56.923 54.840 0.108 0.000 0.748 297 L CB -1.030 41.037 42.059 0.014 0.000 0.891 297 L HN 0.243 nan 8.230 nan 0.000 0.431 298 A N -0.997 121.828 122.820 0.008 0.000 1.902 298 A HA -0.229 4.062 4.320 -0.048 0.000 0.217 298 A C 2.291 179.895 177.584 0.032 0.000 1.181 298 A CA 2.058 54.110 52.037 0.025 0.000 0.623 298 A CB -0.555 18.510 19.000 0.107 0.000 0.818 298 A HN 0.522 nan 8.150 nan 0.000 0.443 299 M N -1.964 117.489 119.600 -0.244 0.000 2.117 299 M HA -0.102 4.349 4.480 -0.048 0.000 0.262 299 M C 1.429 177.561 176.300 -0.280 0.000 1.065 299 M CA 1.593 56.620 55.300 -0.454 0.000 1.114 299 M CB -0.321 31.873 32.600 -0.678 0.000 1.361 299 M HN 0.467 nan 8.290 nan 0.000 0.408 300 F N -1.946 117.985 119.950 -0.032 0.000 2.765 300 F HA -0.019 4.481 4.527 -0.045 0.000 0.302 300 F C 1.895 177.719 175.800 0.041 0.000 1.111 300 F CA -0.083 57.917 58.000 0.000 0.000 1.359 300 F CB -0.294 38.692 39.000 -0.023 0.000 1.097 300 F HN 0.307 nan 8.300 nan 0.000 0.577 301 W N 3.043 124.356 121.300 0.021 0.000 2.304 301 W HA -0.208 4.423 4.660 -0.050 0.000 0.315 301 W C -0.997 175.507 176.519 -0.025 0.000 1.233 301 W CA 1.751 59.084 57.345 -0.021 0.000 1.261 301 W CB -1.340 28.112 29.460 -0.014 0.000 1.150 301 W HN -0.000 nan 8.180 nan 0.000 0.494 302 P HA -0.162 nan 4.420 nan 0.000 0.222 302 P C 0.884 178.140 177.300 -0.073 0.000 1.147 302 P CA 2.112 65.205 63.100 -0.012 0.000 0.790 302 P CB -0.341 31.382 31.700 0.039 0.000 0.780 303 D N -0.758 119.607 120.400 -0.058 0.000 2.224 303 D HA -0.049 4.562 4.640 -0.048 0.000 0.205 303 D C 0.536 176.766 176.300 -0.116 0.000 0.965 303 D CA 0.321 54.305 54.000 -0.027 0.000 0.852 303 D CB -0.369 40.485 40.800 0.090 0.000 0.947 303 D HN 0.075 nan 8.370 nan 0.000 0.494 304 I N 2.148 122.518 120.570 -0.334 0.000 2.452 304 I HA 0.050 4.191 4.170 -0.048 0.000 0.287 304 I C 0.328 176.271 176.117 -0.289 0.000 1.079 304 I CA -0.395 60.634 61.300 -0.451 0.000 1.387 304 I CB 0.827 38.376 38.000 -0.752 0.000 1.404 304 I HN 0.017 nan 8.210 nan 0.000 0.522 305 Q N 7.613 127.352 119.800 -0.103 0.000 2.230 305 Q HA 0.381 4.692 4.340 -0.048 0.000 0.248 305 Q C -2.248 173.702 176.000 -0.083 0.000 0.915 305 Q CA -2.121 53.637 55.803 -0.075 0.000 0.900 305 Q CB 0.654 29.387 28.738 -0.009 0.000 1.229 305 Q HN 0.292 nan 8.270 nan 0.000 0.439 306 P HA -0.066 nan 4.420 nan 0.000 0.261 306 P C 0.652 177.932 177.300 -0.033 0.000 1.173 306 P CA 1.501 64.573 63.100 -0.047 0.000 0.760 306 P CB 0.251 31.935 31.700 -0.027 0.000 0.783 307 G N 1.783 110.562 108.800 -0.034 0.000 2.241 307 G HA2 -0.246 3.686 3.960 -0.048 0.000 0.244 307 G HA3 -0.246 3.686 3.960 -0.048 0.000 0.244 307 G C 0.177 175.062 174.900 -0.024 0.000 0.998 307 G CA -0.341 44.741 45.100 -0.029 0.000 0.621 307 G HN 0.568 nan 8.290 nan 0.000 0.519 308 Q N 0.514 120.307 119.800 -0.011 0.000 2.373 308 Q HA 0.518 4.829 4.340 -0.048 0.000 0.255 308 Q C 0.453 176.471 176.000 0.030 0.000 0.980 308 Q CA -0.044 55.771 55.803 0.020 0.000 0.882 308 Q CB 0.659 29.449 28.738 0.086 0.000 1.249 308 Q HN 0.409 nan 8.270 nan 0.000 0.438 309 R N 0.943 121.459 120.500 0.026 0.000 2.312 309 R HA 0.436 4.748 4.340 -0.048 0.000 0.311 309 R C -1.038 175.302 176.300 0.067 0.000 1.004 309 R CA -0.461 55.654 56.100 0.025 0.000 0.902 309 R CB 1.165 31.453 30.300 -0.019 0.000 1.073 309 R HN 0.307 nan 8.270 nan 0.000 0.457 310 V N 4.695 124.672 119.914 0.106 0.000 2.448 310 V HA 0.302 4.394 4.120 -0.048 0.000 0.295 310 V C -0.733 175.406 176.094 0.075 0.000 1.025 310 V CA -0.929 61.442 62.300 0.119 0.000 0.859 310 V CB 1.714 33.644 31.823 0.180 0.000 0.988 310 V HN 0.489 nan 8.190 nan 0.000 0.431 311 L N 6.543 127.771 121.223 0.010 0.000 2.272 311 L HA 0.681 4.992 4.340 -0.048 0.000 0.289 311 L C -0.439 176.427 176.870 -0.007 0.000 1.032 311 L CA 0.135 54.971 54.840 -0.007 0.000 0.810 311 L CB 1.575 43.599 42.059 -0.057 0.000 1.205 311 L HN 0.467 nan 8.230 nan 0.000 0.422 312 V N 6.590 126.524 119.914 0.034 0.000 2.435 312 V HA 0.511 4.602 4.120 -0.048 0.000 0.290 312 V C -0.146 175.984 176.094 0.060 0.000 1.030 312 V CA -0.566 61.758 62.300 0.041 0.000 0.881 312 V CB 1.515 33.372 31.823 0.055 0.000 0.983 312 V HN 0.593 nan 8.190 nan 0.000 0.445 313 L N 4.882 126.148 121.223 0.072 0.000 2.381 313 L HA 0.760 5.071 4.340 -0.048 0.000 0.274 313 L C -0.045 176.918 176.870 0.156 0.000 0.988 313 L CA -0.365 54.541 54.840 0.109 0.000 0.824 313 L CB 2.387 44.501 42.059 0.091 0.000 1.263 313 L HN 0.797 nan 8.230 nan 0.000 0.410 314 T N -0.947 113.721 114.554 0.189 0.000 2.907 314 T HA 0.678 4.999 4.350 -0.048 0.000 0.292 314 T C -1.226 173.648 174.700 0.291 0.000 1.043 314 T CA -0.817 61.405 62.100 0.204 0.000 1.003 314 T CB 2.315 71.253 68.868 0.118 0.000 1.084 314 T HN 0.478 nan 8.240 nan 0.000 0.483 315 Y N 0.140 120.504 120.300 0.107 0.000 2.479 315 Y HA 0.626 5.151 4.550 -0.042 0.000 0.338 315 Y C -0.470 175.428 175.900 -0.003 0.000 1.055 315 Y CA -0.377 57.802 58.100 0.132 0.000 1.023 315 Y CB 1.744 40.273 38.460 0.115 0.000 1.287 315 Y HN 1.230 nan 8.280 nan 0.000 0.447 316 G N 1.888 110.367 108.800 -0.535 0.000 2.733 316 G HA2 0.474 4.405 3.960 -0.048 0.000 0.288 316 G HA3 0.474 4.405 3.960 -0.048 0.000 0.288 316 G C -1.136 173.484 174.900 -0.467 0.000 1.373 316 G CA -0.686 44.173 45.100 -0.401 0.000 0.895 316 G HN 0.972 nan 8.290 nan 0.000 0.479 317 S N -1.201 114.360 115.700 -0.231 0.000 2.560 317 S HA 0.506 4.947 4.470 -0.048 0.000 0.276 317 S C 1.212 175.676 174.600 -0.227 0.000 1.350 317 S CA 1.163 59.255 58.200 -0.181 0.000 1.024 317 S CB 1.171 64.276 63.200 -0.159 0.000 0.864 317 S HN 2.520 nan 8.310 nan 0.000 0.536 318 G N 1.134 109.827 108.800 -0.179 0.000 3.532 318 G HA2 0.259 4.190 3.960 -0.048 0.000 0.196 318 G HA3 0.259 4.190 3.960 -0.048 0.000 0.196 318 G C 0.128 175.070 174.900 0.070 0.000 2.074 318 G CA 0.020 45.053 45.100 -0.111 0.000 1.323 318 G HN 1.624 nan 8.290 nan 0.000 0.439 319 A N 0.872 123.775 122.820 0.138 0.000 2.322 319 A HA 0.773 5.065 4.320 -0.048 0.000 0.269 319 A C 0.600 178.135 177.584 -0.081 0.000 1.094 319 A CA 1.220 53.270 52.037 0.022 0.000 0.807 319 A CB 0.409 19.586 19.000 0.295 0.000 1.047 319 A HN 1.833 nan 8.150 nan 0.000 0.487 320 T N -1.567 112.835 114.554 -0.254 0.000 2.916 320 T HA 0.786 5.107 4.350 -0.048 0.000 0.292 320 T C -0.758 173.909 174.700 -0.055 0.000 1.055 320 T CA -0.492 61.438 62.100 -0.284 0.000 1.009 320 T CB 1.243 69.863 68.868 -0.413 0.000 1.118 320 T HN 1.568 nan 8.240 nan 0.000 0.497 321 W N -0.627 120.712 121.300 0.065 0.000 3.005 321 W HA 0.821 5.455 4.660 -0.045 0.000 0.343 321 W C -0.881 175.738 176.519 0.168 0.000 1.243 321 W CA -1.182 56.225 57.345 0.103 0.000 1.186 321 W CB 0.799 30.346 29.460 0.144 0.000 1.453 321 W HN 1.089 nan 8.180 nan 0.000 0.575 322 G N 0.057 109.110 108.800 0.421 0.000 2.703 322 G HA2 0.812 4.743 3.960 -0.048 0.000 0.294 322 G HA3 0.812 4.743 3.960 -0.048 0.000 0.294 322 G C -2.183 172.851 174.900 0.224 0.000 1.451 322 G CA -0.361 44.892 45.100 0.256 0.000 0.869 322 G HN 1.417 nan 8.290 nan 0.000 0.516 323 A N -0.473 122.445 122.820 0.163 0.000 2.422 323 A HA 1.016 5.308 4.320 -0.048 0.000 0.302 323 A C -0.239 177.399 177.584 0.091 0.000 1.041 323 A CA 0.026 52.136 52.037 0.121 0.000 0.708 323 A CB 1.680 20.752 19.000 0.118 0.000 1.257 323 A HN 2.331 nan 8.150 nan 0.000 0.414 324 A N 1.146 124.013 122.820 0.079 0.000 2.435 324 A HA 0.776 5.068 4.320 -0.048 0.000 0.304 324 A C -1.503 176.124 177.584 0.071 0.000 1.064 324 A CA -0.475 51.609 52.037 0.078 0.000 0.727 324 A CB 1.402 20.455 19.000 0.088 0.000 1.284 324 A HN 1.698 nan 8.150 nan 0.000 0.415 325 L N 1.763 123.017 121.223 0.052 0.000 2.319 325 L HA 0.686 4.998 4.340 -0.048 0.000 0.281 325 L C -1.511 175.407 176.870 0.080 0.000 1.005 325 L CA -0.361 54.486 54.840 0.011 0.000 0.828 325 L CB 1.002 42.970 42.059 -0.151 0.000 1.227 325 L HN 0.664 nan 8.230 nan 0.000 0.415 326 Y N 4.696 124.995 120.300 -0.001 0.000 2.446 326 Y HA 0.658 5.179 4.550 -0.048 0.000 0.345 326 Y C -0.704 175.211 175.900 0.025 0.000 0.984 326 Y CA -0.713 57.411 58.100 0.040 0.000 1.058 326 Y CB 1.402 39.933 38.460 0.119 0.000 1.220 326 Y HN 0.679 nan 8.280 nan 0.000 0.455 327 R N 5.317 125.554 120.500 -0.439 0.000 2.439 327 R HA 0.356 4.668 4.340 -0.048 0.000 0.310 327 R C -1.109 175.010 176.300 -0.301 0.000 0.955 327 R CA -0.797 55.163 56.100 -0.233 0.000 0.853 327 R CB 0.964 31.157 30.300 -0.178 0.000 1.171 327 R HN 0.704 nan 8.270 nan 0.000 0.449 328 K N 5.373 125.750 120.400 -0.038 0.000 2.447 328 K HA 0.093 4.384 4.320 -0.048 0.000 0.281 328 K C -2.100 174.482 176.600 -0.029 0.000 1.031 328 K CA -1.240 55.065 56.287 0.030 0.000 1.019 328 K CB 0.671 33.140 32.500 -0.052 0.000 0.918 328 K HN 0.416 nan 8.250 nan 0.000 0.476 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 329 P CB 0.000 31.719 31.700 0.032 0.000 0.726