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 1jti_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSIGAASMEF CFDVFKELKV HHANENIFYC PIAIMSALAM VYLGAKDSTR DATA SEQUENCE TQINKVVRFD KLPGFGDSIE AQcGTSVNVH SSLRDILNQI TKXNDVYSFS DATA SEQUENCE LASRLYAEER YPILPEYLQc VKELYRGGLE PINFQTAADQ ARELINSWVE DATA SEQUENCE SQTNGIIRNV LQPSSVDSQT AMVLVNAIVF KGLWEKTFKD EDTQAMPFRV DATA SEQUENCE TEQESKPVQM MYQIGLFRVA SMASEKMKIL ELPFASGTMS MLVLLPDEVS DATA SEQUENCE GLEQLESIIN FEKLTEWTSS NVMEERKIKV YLPRMKMEEK YNLTSVLMAM DATA SEQUENCE GITDVFSSSA NLSGISSAES LKISQAVHAA HAEINEAGTE VVGSAEAGVD DATA SEQUENCE AAXXXEEFRA DHPFLFCIKH IATNAVLFFG RCVSP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 S N -1.097 114.596 115.700 -0.013 0.000 2.627 2 S HA 0.437 4.911 4.470 0.007 0.000 0.268 2 S C 0.427 174.993 174.600 -0.056 0.000 1.130 2 S CA 0.136 58.320 58.200 -0.026 0.000 0.819 2 S CB 1.090 64.286 63.200 -0.006 0.000 1.100 2 S HN 0.917 nan 8.310 nan 0.000 0.465 3 I N 2.253 122.786 120.570 -0.061 0.000 2.315 3 I HA 0.013 4.187 4.170 0.007 0.000 0.251 3 I C 2.159 178.215 176.117 -0.102 0.000 1.125 3 I CA 2.438 63.690 61.300 -0.080 0.000 1.392 3 I CB -0.895 37.055 38.000 -0.084 0.000 1.065 3 I HN 0.933 nan 8.210 nan 0.000 0.424 4 G N -0.325 108.428 108.800 -0.079 0.000 2.453 4 G HA2 -0.250 3.715 3.960 0.007 0.000 0.215 4 G HA3 -0.250 3.715 3.960 0.007 0.000 0.215 4 G C 1.751 176.531 174.900 -0.201 0.000 1.201 4 G CA 0.772 45.824 45.100 -0.081 0.000 0.784 4 G HN 0.564 nan 8.290 nan 0.000 0.545 5 A N 0.971 123.650 122.820 -0.236 0.000 1.933 5 A HA 0.289 4.613 4.320 0.007 0.000 0.218 5 A C 2.776 180.016 177.584 -0.574 0.000 1.175 5 A CA 2.223 53.881 52.037 -0.632 0.000 0.628 5 A CB -0.679 18.168 19.000 -0.256 0.000 0.814 5 A HN 0.786 nan 8.150 nan 0.000 0.444 6 A N 0.404 123.054 122.820 -0.283 0.000 1.898 6 A HA -0.079 4.245 4.320 0.007 0.000 0.216 6 A C 2.510 179.984 177.584 -0.183 0.000 1.181 6 A CA 2.246 54.165 52.037 -0.198 0.000 0.620 6 A CB -0.985 17.949 19.000 -0.110 0.000 0.819 6 A HN 0.983 nan 8.150 nan 0.000 0.442 7 S N -0.772 114.817 115.700 -0.184 0.000 2.402 7 S HA -0.136 4.338 4.470 0.007 0.000 0.229 7 S C 1.967 176.430 174.600 -0.227 0.000 1.021 7 S CA 1.546 59.661 58.200 -0.140 0.000 0.974 7 S CB -0.448 62.663 63.200 -0.148 0.000 0.800 7 S HN 0.379 nan 8.310 nan 0.000 0.484 8 M N 1.764 121.142 119.600 -0.369 0.000 2.064 8 M HA -0.015 4.469 4.480 0.007 0.000 0.260 8 M C 2.381 178.434 176.300 -0.412 0.000 1.073 8 M CA 1.615 56.629 55.300 -0.476 0.000 1.124 8 M CB -1.262 30.974 32.600 -0.606 0.000 1.326 8 M HN 0.480 nan 8.290 nan 0.000 0.410 9 E N -0.491 119.537 120.200 -0.287 0.000 2.077 9 E HA -0.214 4.141 4.350 0.007 0.000 0.193 9 E C 1.823 178.390 176.600 -0.054 0.000 0.989 9 E CA 1.164 57.535 56.400 -0.049 0.000 0.800 9 E CB -0.295 29.369 29.700 -0.060 0.000 0.746 9 E HN 0.358 nan 8.360 nan 0.000 0.452 10 F N 1.208 121.027 119.950 -0.218 0.000 2.134 10 F HA -0.236 4.295 4.527 0.007 0.000 0.299 10 F C 2.411 178.093 175.800 -0.197 0.000 1.097 10 F CA 1.197 59.079 58.000 -0.196 0.000 1.264 10 F CB -0.635 38.234 39.000 -0.218 0.000 1.001 10 F HN 0.081 nan 8.300 nan 0.000 0.479 11 C N 0.471 119.536 119.300 -0.392 0.000 2.413 11 C HA -0.236 4.228 4.460 0.007 0.000 0.276 11 C C 2.807 177.453 174.990 -0.572 0.000 1.236 11 C CA 1.443 60.124 59.018 -0.560 0.000 1.735 11 C CB -1.764 25.504 27.740 -0.788 0.000 2.031 11 C HN 0.496 nan 8.230 nan 0.000 0.474 12 F N 1.339 121.103 119.950 -0.309 0.000 2.146 12 F HA -0.005 4.526 4.527 0.007 0.000 0.298 12 F C 2.275 177.996 175.800 -0.133 0.000 1.096 12 F CA 1.789 59.666 58.000 -0.205 0.000 1.275 12 F CB -1.027 37.895 39.000 -0.130 0.000 1.008 12 F HN 0.219 nan 8.300 nan 0.000 0.480 13 D N -0.159 120.219 120.400 -0.037 0.000 2.218 13 D HA -0.109 4.536 4.640 0.007 0.000 0.204 13 D C 2.472 178.649 176.300 -0.205 0.000 0.976 13 D CA 0.845 54.787 54.000 -0.096 0.000 0.853 13 D CB -0.269 40.465 40.800 -0.110 0.000 0.939 13 D HN 0.115 nan 8.370 nan 0.000 0.481 14 V N 0.420 120.110 119.914 -0.374 0.000 2.535 14 V HA -0.148 3.977 4.120 0.007 0.000 0.246 14 V C 2.006 177.938 176.094 -0.271 0.000 1.045 14 V CA 0.711 62.742 62.300 -0.448 0.000 1.058 14 V CB -0.388 30.993 31.823 -0.737 0.000 0.689 14 V HN 0.060 nan 8.190 nan 0.000 0.461 15 F N 1.715 121.510 119.950 -0.259 0.000 2.095 15 F HA -0.195 4.337 4.527 0.007 0.000 0.298 15 F C 2.260 178.037 175.800 -0.038 0.000 1.104 15 F CA 1.900 59.853 58.000 -0.079 0.000 1.232 15 F CB -0.305 38.735 39.000 0.067 0.000 0.987 15 F HN -0.008 nan 8.300 nan 0.000 0.475 16 K N 0.232 120.586 120.400 -0.076 0.000 2.360 16 K HA -0.181 4.143 4.320 0.007 0.000 0.201 16 K C 1.885 178.369 176.600 -0.193 0.000 1.046 16 K CA 1.216 57.406 56.287 -0.162 0.000 0.940 16 K CB -0.238 32.236 32.500 -0.043 0.000 0.748 16 K HN 0.236 nan 8.250 nan 0.000 0.465 17 E N -0.671 119.423 120.200 -0.176 0.000 2.166 17 E HA 0.135 4.489 4.350 0.007 0.000 0.192 17 E C 1.462 178.013 176.600 -0.082 0.000 0.967 17 E CA 0.490 56.818 56.400 -0.120 0.000 0.840 17 E CB 0.147 29.786 29.700 -0.101 0.000 0.795 17 E HN 0.156 nan 8.360 nan 0.000 0.470 18 L N 0.851 121.978 121.223 -0.160 0.000 2.131 18 L HA -0.058 4.286 4.340 0.007 0.000 0.206 18 L C 2.216 179.062 176.870 -0.041 0.000 1.087 18 L CA 1.202 56.009 54.840 -0.056 0.000 0.767 18 L CB -0.400 41.512 42.059 -0.245 0.000 0.917 18 L HN 0.136 nan 8.230 nan 0.000 0.441 19 K N -0.263 119.952 120.400 -0.308 0.000 2.280 19 K HA -0.109 4.215 4.320 0.007 0.000 0.202 19 K C 1.730 178.212 176.600 -0.197 0.000 1.047 19 K CA 1.224 57.328 56.287 -0.306 0.000 0.942 19 K CB -0.434 31.691 32.500 -0.625 0.000 0.739 19 K HN 0.065 nan 8.250 nan 0.000 0.457 20 V N 1.636 121.386 119.914 -0.273 0.000 2.548 20 V HA -0.143 3.981 4.120 0.007 0.000 0.249 20 V C 1.733 177.543 176.094 -0.473 0.000 1.055 20 V CA 1.373 63.442 62.300 -0.385 0.000 1.065 20 V CB -0.560 30.945 31.823 -0.531 0.000 0.681 20 V HN 0.484 nan 8.190 nan 0.000 0.462 21 H N -1.667 117.318 119.070 -0.142 0.000 2.551 21 H HA 0.253 4.814 4.556 0.007 0.000 0.271 21 H C 0.266 175.274 175.328 -0.533 0.000 0.984 21 H CA 0.368 56.239 56.048 -0.294 0.000 1.164 21 H CB 0.384 29.956 29.762 -0.317 0.000 1.437 21 H HN 0.501 nan 8.280 nan 0.000 0.550 22 H N 0.049 119.167 119.070 0.079 0.000 2.616 22 H HA 0.412 4.972 4.556 0.007 0.000 0.229 22 H C -0.004 175.360 175.328 0.061 0.000 1.418 22 H CA -0.365 55.744 56.048 0.102 0.000 1.248 22 H CB 0.332 30.200 29.762 0.177 0.000 1.822 22 H HN 0.147 nan 8.280 nan 0.000 0.522 23 A N 0.903 123.766 122.820 0.072 0.000 2.425 23 A HA 0.214 4.538 4.320 0.007 0.000 0.249 23 A C 0.745 178.380 177.584 0.086 0.000 1.084 23 A CA -0.199 51.872 52.037 0.056 0.000 0.781 23 A CB 0.010 19.015 19.000 0.008 0.000 1.019 23 A HN 0.699 nan 8.150 nan 0.000 0.490 24 N N -0.073 118.683 118.700 0.093 0.000 2.735 24 N HA -0.157 4.587 4.740 0.007 0.000 0.248 24 N C -0.632 174.941 175.510 0.106 0.000 1.083 24 N CA 1.903 55.010 53.050 0.094 0.000 0.703 24 N CB -1.051 37.479 38.487 0.072 0.000 1.005 24 N HN 0.845 nan 8.380 nan 0.000 0.550 25 E N -0.866 119.417 120.200 0.138 0.000 2.393 25 E HA 0.371 4.725 4.350 0.007 0.000 0.273 25 E C -0.598 176.093 176.600 0.152 0.000 0.918 25 E CA -1.011 55.475 56.400 0.143 0.000 0.773 25 E CB 1.065 30.886 29.700 0.200 0.000 1.275 25 E HN 0.103 nan 8.360 nan 0.000 0.451 26 N N 1.059 119.830 118.700 0.118 0.000 2.415 26 N HA 0.307 5.051 4.740 0.007 0.000 0.248 26 N C -0.558 175.085 175.510 0.222 0.000 1.271 26 N CA 0.439 53.570 53.050 0.134 0.000 0.913 26 N CB 0.577 39.112 38.487 0.079 0.000 1.129 26 N HN 0.357 nan 8.380 nan 0.000 0.444 27 I N 0.855 121.606 120.570 0.302 0.000 2.619 27 I HA 0.424 4.598 4.170 0.007 0.000 0.292 27 I C -1.330 175.092 176.117 0.507 0.000 1.100 27 I CA -0.725 60.834 61.300 0.431 0.000 1.043 27 I CB 1.894 40.186 38.000 0.486 0.000 1.239 27 I HN 0.310 nan 8.210 nan 0.000 0.420 28 F N 7.929 128.145 119.950 0.443 0.000 2.623 28 F HA 0.592 5.124 4.527 0.007 0.000 0.323 28 F C -1.734 174.404 175.800 0.563 0.000 1.158 28 F CA -0.468 57.726 58.000 0.324 0.000 1.030 28 F CB 1.320 40.434 39.000 0.189 0.000 1.280 28 F HN 0.391 nan 8.300 nan 0.000 0.474 29 Y N 2.298 122.289 120.300 -0.514 0.000 2.689 29 Y HA 0.595 5.149 4.550 0.007 0.000 0.333 29 Y C -1.652 174.156 175.900 -0.154 0.000 1.208 29 Y CA -2.321 55.728 58.100 -0.085 0.000 1.055 29 Y CB 0.911 39.481 38.460 0.184 0.000 1.304 29 Y HN 0.722 nan 8.280 nan 0.000 0.455 30 C N 4.025 123.512 119.300 0.312 0.000 2.301 30 C HA 0.531 4.995 4.460 0.007 0.000 0.313 30 C C -1.613 173.390 174.990 0.022 0.000 1.121 30 C CA -2.221 56.877 59.018 0.133 0.000 1.507 30 C CB -0.188 27.785 27.740 0.388 0.000 1.975 30 C HN 0.766 nan 8.230 nan 0.000 0.425 31 P HA -0.168 nan 4.420 nan 0.000 0.216 31 P C 1.785 179.113 177.300 0.045 0.000 1.157 31 P CA 1.464 64.615 63.100 0.085 0.000 0.880 31 P CB 0.057 31.738 31.700 -0.031 0.000 0.791 32 I N -0.574 119.953 120.570 -0.070 0.000 2.163 32 I HA -0.230 3.945 4.170 0.007 0.000 0.243 32 I C 2.138 178.257 176.117 0.002 0.000 1.085 32 I CA 1.845 63.107 61.300 -0.063 0.000 1.347 32 I CB -1.568 36.357 38.000 -0.125 0.000 1.044 32 I HN -0.092 nan 8.210 nan 0.000 0.408 33 A N 0.614 123.453 122.820 0.033 0.000 1.933 33 A HA -0.172 4.153 4.320 0.007 0.000 0.218 33 A C 2.309 179.902 177.584 0.014 0.000 1.175 33 A CA 1.384 53.465 52.037 0.073 0.000 0.628 33 A CB -0.650 18.442 19.000 0.154 0.000 0.814 33 A HN 0.434 nan 8.150 nan 0.000 0.444 34 I N -0.938 119.606 120.570 -0.044 0.000 2.353 34 I HA -0.247 3.927 4.170 0.007 0.000 0.248 34 I C 2.591 178.672 176.117 -0.059 0.000 1.119 34 I CA 1.248 62.529 61.300 -0.031 0.000 1.417 34 I CB -0.337 37.691 38.000 0.046 0.000 1.078 34 I HN 0.318 nan 8.210 nan 0.000 0.421 35 M N -0.220 119.305 119.600 -0.126 0.000 2.229 35 M HA -0.171 4.313 4.480 0.007 0.000 0.264 35 M C 2.547 178.828 176.300 -0.033 0.000 1.063 35 M CA 1.432 56.611 55.300 -0.202 0.000 1.114 35 M CB -0.419 32.052 32.600 -0.214 0.000 1.387 35 M HN 0.201 nan 8.290 nan 0.000 0.420 36 S N 0.635 116.327 115.700 -0.014 0.000 2.348 36 S HA -0.131 4.343 4.470 0.007 0.000 0.221 36 S C 2.049 176.591 174.600 -0.096 0.000 1.033 36 S CA 1.517 59.713 58.200 -0.007 0.000 1.010 36 S CB -0.183 63.056 63.200 0.065 0.000 0.891 36 S HN 0.490 nan 8.310 nan 0.000 0.442 37 A N 1.154 123.953 122.820 -0.034 0.000 1.908 37 A HA -0.017 4.308 4.320 0.007 0.000 0.218 37 A C 2.153 179.722 177.584 -0.024 0.000 1.181 37 A CA 1.650 53.672 52.037 -0.026 0.000 0.627 37 A CB -0.964 18.059 19.000 0.039 0.000 0.818 37 A HN 0.535 nan 8.150 nan 0.000 0.445 38 L N -0.499 120.727 121.223 0.005 0.000 2.131 38 L HA -0.097 4.247 4.340 0.007 0.000 0.210 38 L C 2.806 179.758 176.870 0.136 0.000 1.092 38 L CA 1.775 56.650 54.840 0.058 0.000 0.759 38 L CB -0.613 41.448 42.059 0.003 0.000 0.903 38 L HN 0.392 nan 8.230 nan 0.000 0.435 39 A N -1.255 121.592 122.820 0.046 0.000 1.930 39 A HA -0.199 4.125 4.320 0.007 0.000 0.217 39 A C 2.247 179.813 177.584 -0.031 0.000 1.175 39 A CA 1.776 53.774 52.037 -0.065 0.000 0.627 39 A CB -0.419 18.464 19.000 -0.195 0.000 0.815 39 A HN 0.437 nan 8.150 nan 0.000 0.443 40 M N -0.868 118.578 119.600 -0.256 0.000 2.175 40 M HA -0.100 4.384 4.480 0.007 0.000 0.264 40 M C 2.100 178.454 176.300 0.089 0.000 1.063 40 M CA 1.151 56.318 55.300 -0.222 0.000 1.119 40 M CB -0.473 31.944 32.600 -0.305 0.000 1.377 40 M HN 0.243 nan 8.290 nan 0.000 0.415 41 V N -0.417 119.551 119.914 0.090 0.000 2.261 41 V HA -0.293 3.831 4.120 0.007 0.000 0.246 41 V C 2.198 178.390 176.094 0.163 0.000 1.047 41 V CA 1.979 64.341 62.300 0.103 0.000 1.015 41 V CB -0.867 30.985 31.823 0.048 0.000 0.642 41 V HN 0.404 nan 8.190 nan 0.000 0.446 42 Y N 0.199 120.553 120.300 0.091 0.000 2.193 42 Y HA -0.280 4.273 4.550 0.006 0.000 0.285 42 Y C 2.321 178.314 175.900 0.156 0.000 1.166 42 Y CA 1.651 59.831 58.100 0.133 0.000 1.181 42 Y CB -0.261 38.318 38.460 0.198 0.000 0.976 42 Y HN 0.139 nan 8.280 nan 0.000 0.520 43 L N -0.689 120.694 121.223 0.266 0.000 2.081 43 L HA -0.193 4.151 4.340 0.007 0.000 0.212 43 L C 1.679 178.619 176.870 0.117 0.000 1.080 43 L CA 1.929 56.872 54.840 0.172 0.000 0.754 43 L CB -0.828 41.324 42.059 0.155 0.000 0.893 43 L HN 0.490 nan 8.230 nan 0.000 0.433 44 G N -1.319 107.562 108.800 0.134 0.000 3.936 44 G HA2 0.505 4.469 3.960 0.007 0.000 0.296 44 G HA3 0.505 4.469 3.960 0.007 0.000 0.296 44 G C -0.152 174.697 174.900 -0.085 0.000 1.121 44 G CA 0.360 45.456 45.100 -0.005 0.000 0.899 44 G HN 0.371 nan 8.290 nan 0.000 0.542 45 A N 0.501 123.260 122.820 -0.102 0.000 2.337 45 A HA 0.915 5.239 4.320 0.007 0.000 0.331 45 A C -0.171 177.338 177.584 -0.124 0.000 1.137 45 A CA -0.610 51.364 52.037 -0.105 0.000 0.807 45 A CB 1.855 20.808 19.000 -0.078 0.000 1.250 45 A HN 0.247 nan 8.150 nan 0.000 0.468 46 K N 0.404 120.756 120.400 -0.080 0.000 2.439 46 K HA 0.443 4.768 4.320 0.007 0.000 0.260 46 K C -0.649 175.930 176.600 -0.035 0.000 1.032 46 K CA -0.811 55.438 56.287 -0.063 0.000 0.882 46 K CB 1.549 34.020 32.500 -0.049 0.000 1.420 46 K HN 0.947 nan 8.250 nan 0.000 0.455 47 D N 0.297 120.685 120.400 -0.021 0.000 3.254 47 D HA -0.278 4.367 4.640 0.007 0.000 0.216 47 D C 1.088 177.393 176.300 0.009 0.000 1.556 47 D CA 1.948 55.946 54.000 -0.003 0.000 1.105 47 D CB -0.726 40.071 40.800 -0.005 0.000 0.682 47 D HN 0.634 nan 8.370 nan 0.000 0.810 48 S N -0.889 114.819 115.700 0.014 0.000 2.365 48 S HA -0.230 4.245 4.470 0.007 0.000 0.225 48 S C 1.969 176.588 174.600 0.031 0.000 1.039 48 S CA 3.269 61.484 58.200 0.025 0.000 1.033 48 S CB -1.005 62.208 63.200 0.021 0.000 0.887 48 S HN 0.589 nan 8.310 nan 0.000 0.447 49 T N 2.392 116.956 114.554 0.016 0.000 2.597 49 T HA -0.223 4.131 4.350 0.007 0.000 0.267 49 T C 1.904 176.631 174.700 0.044 0.000 1.053 49 T CA 1.923 64.032 62.100 0.014 0.000 1.165 49 T CB -0.486 68.372 68.868 -0.016 0.000 0.863 49 T HN 0.526 nan 8.240 nan 0.000 0.427 50 R N 0.116 120.633 120.500 0.027 0.000 2.088 50 R HA -0.165 4.179 4.340 0.007 0.000 0.232 50 R C 2.838 179.249 176.300 0.186 0.000 1.136 50 R CA 2.209 58.336 56.100 0.045 0.000 0.926 50 R CB -0.988 29.255 30.300 -0.095 0.000 0.837 50 R HN 0.461 nan 8.270 nan 0.000 0.429 51 T N -0.284 114.344 114.554 0.124 0.000 2.699 51 T HA -0.276 4.079 4.350 0.007 0.000 0.268 51 T C 1.886 176.660 174.700 0.123 0.000 1.036 51 T CA 2.087 64.270 62.100 0.138 0.000 1.147 51 T CB -0.262 68.656 68.868 0.084 0.000 0.862 51 T HN 0.504 nan 8.240 nan 0.000 0.446 52 Q N -0.401 119.455 119.800 0.093 0.000 2.181 52 Q HA -0.053 4.291 4.340 0.007 0.000 0.205 52 Q C 2.295 178.333 176.000 0.062 0.000 0.980 52 Q CA 1.574 57.418 55.803 0.068 0.000 0.862 52 Q CB -0.240 28.534 28.738 0.060 0.000 0.905 52 Q HN 0.706 nan 8.270 nan 0.000 0.429 53 I N 0.283 120.917 120.570 0.106 0.000 2.233 53 I HA -0.234 3.940 4.170 0.007 0.000 0.243 53 I C 2.387 178.447 176.117 -0.096 0.000 1.093 53 I CA 1.030 62.361 61.300 0.052 0.000 1.380 53 I CB -0.485 37.637 38.000 0.203 0.000 1.067 53 I HN 0.383 nan 8.210 nan 0.000 0.413 54 N N 1.345 120.064 118.700 0.032 0.000 2.244 54 N HA -0.241 4.503 4.740 0.007 0.000 0.183 54 N C 1.880 177.335 175.510 -0.091 0.000 1.016 54 N CA 0.980 53.984 53.050 -0.077 0.000 0.866 54 N CB 0.087 38.672 38.487 0.163 0.000 0.980 54 N HN 0.213 nan 8.380 nan 0.000 0.430 55 K N 0.307 120.698 120.400 -0.016 0.000 2.442 55 K HA -0.017 4.308 4.320 0.007 0.000 0.198 55 K C 1.271 177.845 176.600 -0.044 0.000 1.042 55 K CA 0.526 56.805 56.287 -0.013 0.000 0.958 55 K CB 0.359 32.870 32.500 0.019 0.000 0.766 55 K HN 0.050 nan 8.250 nan 0.000 0.474 56 V N -0.895 118.966 119.914 -0.088 0.000 3.484 56 V HA -0.028 4.096 4.120 0.007 0.000 0.252 56 V C 1.360 177.379 176.094 -0.125 0.000 1.282 56 V CA 0.368 62.625 62.300 -0.072 0.000 1.104 56 V CB 1.364 33.170 31.823 -0.028 0.000 0.868 56 V HN 0.030 nan 8.190 nan 0.000 0.457 57 V N -0.712 118.988 119.914 -0.356 0.000 3.307 57 V HA 0.180 4.304 4.120 0.007 0.000 0.253 57 V C 1.143 176.918 176.094 -0.531 0.000 1.149 57 V CA 0.233 62.172 62.300 -0.601 0.000 1.112 57 V CB -0.501 30.487 31.823 -1.392 0.000 0.777 57 V HN 0.607 nan 8.190 nan 0.000 0.464 58 R N 0.401 120.668 120.500 -0.388 0.000 3.322 58 R HA -0.240 4.104 4.340 0.007 0.000 0.253 58 R C 0.666 176.918 176.300 -0.079 0.000 0.987 58 R CA 1.215 57.212 56.100 -0.171 0.000 0.666 58 R CB -2.235 28.006 30.300 -0.099 0.000 1.072 58 R HN 0.792 nan 8.270 nan 0.000 0.447 59 F N -3.415 116.382 119.950 -0.255 0.000 2.678 59 F HA 0.341 4.872 4.527 0.007 0.000 0.305 59 F C 0.455 176.098 175.800 -0.263 0.000 1.090 59 F CA -1.083 56.755 58.000 -0.270 0.000 1.272 59 F CB 0.602 39.401 39.000 -0.336 0.000 1.060 59 F HN -0.138 nan 8.300 nan 0.000 0.576 60 D N 2.994 123.487 120.400 0.154 0.000 2.453 60 D HA 0.149 4.793 4.640 0.007 0.000 0.238 60 D C -0.827 175.485 176.300 0.020 0.000 1.088 60 D CA -0.399 53.580 54.000 -0.034 0.000 0.854 60 D CB 1.369 42.158 40.800 -0.017 0.000 1.076 60 D HN 0.085 nan 8.370 nan 0.000 0.533 61 K N 4.345 124.734 120.400 -0.018 0.000 2.436 61 K HA 0.156 4.480 4.320 0.007 0.000 0.282 61 K C -0.064 176.544 176.600 0.014 0.000 1.044 61 K CA -0.216 56.067 56.287 -0.007 0.000 1.028 61 K CB 0.430 32.910 32.500 -0.033 0.000 0.919 61 K HN 0.482 nan 8.250 nan 0.000 0.474 62 L N 6.063 127.308 121.223 0.037 0.000 2.439 62 L HA 0.375 4.720 4.340 0.007 0.000 0.261 62 L C -1.318 175.586 176.870 0.057 0.000 1.153 62 L CA -1.964 52.913 54.840 0.062 0.000 0.808 62 L CB 0.303 42.402 42.059 0.068 0.000 1.126 62 L HN 0.715 nan 8.230 nan 0.000 0.460 63 P HA 0.205 nan 4.420 nan 0.000 0.276 63 P C -0.529 176.880 177.300 0.182 0.000 1.261 63 P CA -0.374 62.812 63.100 0.143 0.000 0.800 63 P CB 0.791 32.597 31.700 0.178 0.000 1.066 64 G N -0.268 108.651 108.800 0.198 0.000 2.348 64 G HA2 0.365 4.329 3.960 0.007 0.000 0.312 64 G HA3 0.365 4.329 3.960 0.007 0.000 0.312 64 G C -0.113 175.009 174.900 0.370 0.000 1.126 64 G CA -0.699 44.533 45.100 0.221 0.000 0.865 64 G HN 0.469 nan 8.290 nan 0.000 0.474 65 F N 1.141 121.112 119.950 0.034 0.000 2.773 65 F HA 0.336 4.864 4.527 0.003 0.000 0.304 65 F C 1.494 177.304 175.800 0.016 0.000 1.129 65 F CA 0.497 58.510 58.000 0.023 0.000 1.378 65 F CB 0.566 39.578 39.000 0.020 0.000 1.095 65 F HN 0.761 nan 8.300 nan 0.000 0.565 66 G N 0.341 109.245 108.800 0.174 0.000 2.351 66 G HA2 -0.121 3.843 3.960 0.007 0.000 0.472 66 G HA3 -0.121 3.843 3.960 0.007 0.000 0.472 66 G C -0.670 174.268 174.900 0.063 0.000 1.570 66 G CA -0.920 44.232 45.100 0.086 0.000 0.921 66 G HN -0.003 nan 8.290 nan 0.000 0.674 67 D N 0.251 120.666 120.400 0.024 0.000 2.363 67 D HA 0.035 4.680 4.640 0.007 0.000 0.226 67 D C 1.582 177.880 176.300 -0.004 0.000 1.020 67 D CA 1.057 55.051 54.000 -0.009 0.000 0.892 67 D CB 0.505 41.287 40.800 -0.030 0.000 0.900 67 D HN 0.449 nan 8.370 nan 0.000 0.531 68 S N 0.341 116.049 115.700 0.014 0.000 2.562 68 S HA 0.079 4.553 4.470 0.007 0.000 0.281 68 S C 1.574 176.180 174.600 0.010 0.000 1.333 68 S CA -0.587 57.620 58.200 0.013 0.000 1.052 68 S CB 0.580 63.792 63.200 0.019 0.000 0.884 68 S HN 0.039 nan 8.310 nan 0.000 0.506 69 I N 3.543 124.117 120.570 0.007 0.000 2.394 69 I HA -0.112 4.062 4.170 0.007 0.000 0.251 69 I C 2.006 178.111 176.117 -0.020 0.000 1.136 69 I CA 1.059 62.353 61.300 -0.009 0.000 1.425 69 I CB -0.228 37.781 38.000 0.014 0.000 1.079 69 I HN 0.639 nan 8.210 nan 0.000 0.425 70 E N 1.033 121.232 120.200 -0.003 0.000 2.152 70 E HA -0.106 4.248 4.350 0.007 0.000 0.192 70 E C 2.186 178.794 176.600 0.014 0.000 0.983 70 E CA 1.210 57.609 56.400 -0.001 0.000 0.818 70 E CB -0.235 29.468 29.700 0.006 0.000 0.758 70 E HN 0.466 nan 8.360 nan 0.000 0.467 71 A N 0.955 123.794 122.820 0.033 0.000 1.825 71 A HA -0.242 4.083 4.320 0.007 0.000 0.214 71 A C 2.093 179.712 177.584 0.059 0.000 1.206 71 A CA 1.523 53.603 52.037 0.073 0.000 0.609 71 A CB -0.742 18.318 19.000 0.100 0.000 0.851 71 A HN 0.170 nan 8.150 nan 0.000 0.445 72 Q N -0.794 119.035 119.800 0.048 0.000 2.082 72 Q HA -0.261 4.083 4.340 0.007 0.000 0.211 72 Q C 2.178 178.177 176.000 -0.002 0.000 1.002 72 Q CA 2.068 57.904 55.803 0.054 0.000 0.868 72 Q CB -0.569 28.173 28.738 0.006 0.000 0.931 72 Q HN 0.776 nan 8.270 nan 0.000 0.414 73 c N -0.940 117.622 118.600 -0.064 0.000 2.562 73 c HA 0.152 4.726 4.570 0.007 0.000 0.266 73 c C 1.740 175.801 174.090 -0.048 0.000 1.382 73 c CA 0.258 56.535 56.329 -0.086 0.000 1.742 73 c CB -0.740 41.703 42.510 -0.112 0.000 1.812 73 c HN 0.589 nan 8.230 nan 0.000 0.559 74 G N -0.251 108.538 108.800 -0.018 0.000 4.100 74 G HA2 0.238 4.202 3.960 0.007 0.000 0.294 74 G HA3 0.238 4.202 3.960 0.007 0.000 0.294 74 G C 0.904 175.809 174.900 0.008 0.000 1.040 74 G CA 0.255 45.351 45.100 -0.006 0.000 0.829 74 G HN 0.342 nan 8.290 nan 0.000 0.505 75 T N -0.160 114.388 114.554 -0.010 0.000 2.904 75 T HA 0.163 4.518 4.350 0.007 0.000 0.243 75 T C 1.906 176.551 174.700 -0.092 0.000 1.024 75 T CA 1.323 63.391 62.100 -0.053 0.000 1.158 75 T CB 0.090 68.902 68.868 -0.092 0.000 0.867 75 T HN 0.283 nan 8.240 nan 0.000 0.429 76 S N -1.207 114.445 115.700 -0.079 0.000 1.935 76 S HA -0.117 4.357 4.470 0.007 0.000 0.248 76 S C 0.078 174.619 174.600 -0.099 0.000 1.122 76 S CA 0.525 58.677 58.200 -0.079 0.000 1.319 76 S CB -0.805 62.355 63.200 -0.066 0.000 1.625 76 S HN 0.304 nan 8.310 nan 0.000 0.569 77 V N 3.286 123.116 119.914 -0.140 0.000 2.384 77 V HA 0.548 4.673 4.120 0.007 0.000 0.257 77 V C -0.267 175.742 176.094 -0.142 0.000 0.969 77 V CA 0.016 62.231 62.300 -0.141 0.000 0.910 77 V CB 0.527 32.252 31.823 -0.165 0.000 1.150 77 V HN 0.668 nan 8.190 nan 0.000 0.481 78 N N 0.515 119.150 118.700 -0.109 0.000 2.934 78 N HA 0.370 5.114 4.740 0.007 0.000 0.253 78 N C 0.428 175.834 175.510 -0.173 0.000 1.466 78 N CA -0.357 52.630 53.050 -0.106 0.000 0.858 78 N CB 1.846 40.316 38.487 -0.028 0.000 1.459 78 N HN -0.157 nan 8.380 nan 0.000 0.532 79 V N 0.058 119.788 119.914 -0.307 0.000 2.317 79 V HA -0.327 3.797 4.120 0.007 0.000 0.251 79 V C 1.583 177.389 176.094 -0.479 0.000 1.065 79 V CA 2.039 64.028 62.300 -0.518 0.000 1.049 79 V CB -1.008 30.225 31.823 -0.983 0.000 0.651 79 V HN 0.710 nan 8.190 nan 0.000 0.450 80 H N 0.394 119.370 119.070 -0.156 0.000 2.357 80 H HA -0.058 4.502 4.556 0.007 0.000 0.301 80 H C 2.635 177.831 175.328 -0.221 0.000 1.082 80 H CA 1.834 57.785 56.048 -0.161 0.000 1.342 80 H CB -0.641 29.056 29.762 -0.109 0.000 1.389 80 H HN 0.717 nan 8.280 nan 0.000 0.511 81 S N 0.067 115.728 115.700 -0.066 0.000 2.436 81 S HA -0.103 4.371 4.470 0.007 0.000 0.228 81 S C 2.380 176.913 174.600 -0.111 0.000 1.014 81 S CA 0.918 59.059 58.200 -0.098 0.000 0.950 81 S CB -0.187 62.965 63.200 -0.079 0.000 0.784 81 S HN 0.302 nan 8.310 nan 0.000 0.504 82 S N 1.189 116.816 115.700 -0.121 0.000 2.355 82 S HA 0.029 4.503 4.470 0.007 0.000 0.222 82 S C 1.793 176.323 174.600 -0.117 0.000 1.031 82 S CA 0.930 59.061 58.200 -0.114 0.000 0.993 82 S CB -0.599 62.527 63.200 -0.122 0.000 0.859 82 S HN 0.384 nan 8.310 nan 0.000 0.453 83 L N 2.269 123.414 121.223 -0.131 0.000 2.093 83 L HA 0.151 4.495 4.340 0.007 0.000 0.208 83 L C 2.550 179.364 176.870 -0.094 0.000 1.085 83 L CA 1.714 56.498 54.840 -0.093 0.000 0.755 83 L CB -0.929 41.105 42.059 -0.043 0.000 0.904 83 L HN 0.344 nan 8.230 nan 0.000 0.435 84 R N -0.594 119.815 120.500 -0.150 0.000 2.081 84 R HA -0.215 4.129 4.340 0.007 0.000 0.235 84 R C 2.039 178.276 176.300 -0.105 0.000 1.131 84 R CA 1.981 57.984 56.100 -0.163 0.000 0.960 84 R CB -0.351 29.819 30.300 -0.218 0.000 0.856 84 R HN 0.464 nan 8.270 nan 0.000 0.436 85 D N 0.059 120.399 120.400 -0.100 0.000 2.097 85 D HA -0.172 4.472 4.640 0.007 0.000 0.195 85 D C 1.897 178.141 176.300 -0.094 0.000 0.989 85 D CA 1.046 54.996 54.000 -0.083 0.000 0.827 85 D CB -0.029 40.725 40.800 -0.075 0.000 0.966 85 D HN 0.173 nan 8.370 nan 0.000 0.456 86 I N 0.522 121.024 120.570 -0.114 0.000 2.226 86 I HA -0.180 3.995 4.170 0.007 0.000 0.245 86 I C 2.106 178.122 176.117 -0.167 0.000 1.100 86 I CA 1.021 62.220 61.300 -0.168 0.000 1.374 86 I CB -0.663 37.234 38.000 -0.172 0.000 1.057 86 I HN 0.240 nan 8.210 nan 0.000 0.413 87 L N 0.092 121.261 121.223 -0.091 0.000 2.083 87 L HA -0.245 4.100 4.340 0.007 0.000 0.209 87 L C 2.117 178.987 176.870 -0.000 0.000 1.083 87 L CA 1.457 56.287 54.840 -0.018 0.000 0.752 87 L CB -0.666 41.423 42.059 0.050 0.000 0.899 87 L HN 0.339 nan 8.230 nan 0.000 0.433 88 N N -0.721 117.963 118.700 -0.027 0.000 2.058 88 N HA -0.217 4.527 4.740 0.007 0.000 0.191 88 N C 1.827 177.331 175.510 -0.010 0.000 1.037 88 N CA 1.051 54.095 53.050 -0.009 0.000 0.848 88 N CB -0.054 38.418 38.487 -0.026 0.000 1.021 88 N HN 0.399 nan 8.380 nan 0.000 0.422 89 Q N 0.640 120.409 119.800 -0.052 0.000 2.135 89 Q HA -0.149 4.196 4.340 0.007 0.000 0.204 89 Q C 2.163 178.145 176.000 -0.030 0.000 0.981 89 Q CA 1.189 56.965 55.803 -0.045 0.000 0.856 89 Q CB -0.229 28.451 28.738 -0.098 0.000 0.902 89 Q HN 0.652 nan 8.270 nan 0.000 0.425 90 I N -2.492 118.006 120.570 -0.119 0.000 3.728 90 I HA 0.110 4.284 4.170 0.007 0.000 0.307 90 I C 0.093 176.294 176.117 0.140 0.000 1.276 90 I CA 0.035 61.284 61.300 -0.085 0.000 1.285 90 I CB 0.255 37.967 38.000 -0.479 0.000 1.038 90 I HN -0.238 nan 8.210 nan 0.000 0.445 91 T N 3.586 118.245 114.554 0.175 0.000 2.752 91 T HA 0.189 4.543 4.350 0.007 0.000 0.295 91 T C 0.234 175.006 174.700 0.121 0.000 0.923 91 T CA -0.262 61.998 62.100 0.267 0.000 1.112 91 T CB 0.417 69.403 68.868 0.197 0.000 0.884 91 T HN 0.320 nan 8.240 nan 0.000 0.525 95 D N -2.096 118.277 120.400 -0.045 0.000 2.830 95 D HA -0.212 4.432 4.640 0.007 0.000 0.209 95 D C 0.505 176.820 176.300 0.025 0.000 1.315 95 D CA 2.610 56.609 54.000 -0.002 0.000 1.965 95 D CB -1.333 39.478 40.800 0.019 0.000 1.343 95 D HN 0.647 nan 8.370 nan 0.000 0.542 96 V N -1.924 118.031 119.914 0.069 0.000 3.556 96 V HA 0.513 4.637 4.120 0.007 0.000 0.287 96 V C 0.135 176.337 176.094 0.180 0.000 1.422 96 V CA 0.791 63.162 62.300 0.118 0.000 1.038 96 V CB -0.036 31.881 31.823 0.156 0.000 0.850 96 V HN 0.680 nan 8.190 nan 0.000 0.437 97 Y N 0.064 120.370 120.300 0.009 0.000 2.521 97 Y HA 0.764 5.318 4.550 0.007 0.000 0.328 97 Y C -1.083 174.813 175.900 -0.006 0.000 1.151 97 Y CA -0.519 57.558 58.100 -0.038 0.000 1.054 97 Y CB 1.169 39.638 38.460 0.015 0.000 1.338 97 Y HN 0.187 nan 8.280 nan 0.000 0.453 98 S N 5.092 120.659 115.700 -0.222 0.000 2.536 98 S HA 0.836 5.310 4.470 0.007 0.000 0.287 98 S C -1.816 172.845 174.600 0.101 0.000 1.101 98 S CA -0.588 57.463 58.200 -0.248 0.000 0.950 98 S CB 1.970 65.078 63.200 -0.153 0.000 1.056 98 S HN 1.064 nan 8.310 nan 0.000 0.481 99 F N 2.363 122.327 119.950 0.023 0.000 2.574 99 F HA 0.699 5.230 4.527 0.007 0.000 0.313 99 F C -0.911 174.971 175.800 0.137 0.000 1.130 99 F CA -0.016 58.140 58.000 0.259 0.000 0.936 99 F CB 1.996 41.291 39.000 0.493 0.000 1.219 99 F HN 0.981 nan 8.300 nan 0.000 0.445 100 S N 6.198 121.525 115.700 -0.621 0.000 2.546 100 S HA 0.769 5.244 4.470 0.007 0.000 0.272 100 S C -2.136 172.198 174.600 -0.444 0.000 1.140 100 S CA -0.775 57.214 58.200 -0.351 0.000 0.920 100 S CB 1.887 65.007 63.200 -0.133 0.000 1.083 100 S HN 0.855 nan 8.310 nan 0.000 0.476 101 L N 2.561 123.689 121.223 -0.158 0.000 2.349 101 L HA 0.897 5.242 4.340 0.007 0.000 0.278 101 L C -0.477 176.441 176.870 0.080 0.000 0.996 101 L CA -0.383 54.444 54.840 -0.021 0.000 0.825 101 L CB 1.372 43.505 42.059 0.123 0.000 1.243 101 L HN 1.121 nan 8.230 nan 0.000 0.412 102 A N 3.336 126.233 122.820 0.128 0.000 2.343 102 A HA 0.881 5.206 4.320 0.007 0.000 0.316 102 A C -0.763 177.023 177.584 0.336 0.000 1.104 102 A CA -0.458 51.720 52.037 0.234 0.000 0.768 102 A CB 1.212 20.385 19.000 0.288 0.000 1.213 102 A HN 0.655 nan 8.150 nan 0.000 0.456 103 S N 1.099 116.947 115.700 0.247 0.000 2.532 103 S HA 0.768 5.243 4.470 0.007 0.000 0.301 103 S C -0.314 174.286 174.600 0.001 0.000 1.083 103 S CA -0.682 57.621 58.200 0.171 0.000 1.025 103 S CB 1.516 64.789 63.200 0.121 0.000 1.056 103 S HN 0.687 nan 8.310 nan 0.000 0.494 104 R N 0.921 121.348 120.500 -0.122 0.000 2.651 104 R HA 0.507 4.852 4.340 0.007 0.000 0.278 104 R C -1.932 174.235 176.300 -0.222 0.000 1.010 104 R CA -0.800 55.077 56.100 -0.372 0.000 0.896 104 R CB 1.698 31.454 30.300 -0.906 0.000 1.211 104 R HN 0.409 nan 8.270 nan 0.000 0.456 105 L N 3.232 124.296 121.223 -0.266 0.000 2.319 105 L HA 0.418 4.763 4.340 0.007 0.000 0.281 105 L C -1.388 175.369 176.870 -0.188 0.000 1.005 105 L CA -0.321 54.460 54.840 -0.098 0.000 0.828 105 L CB 1.009 43.049 42.059 -0.032 0.000 1.227 105 L HN 0.495 nan 8.230 nan 0.000 0.415 106 Y N 3.540 123.837 120.300 -0.005 0.000 2.353 106 Y HA 0.703 5.257 4.550 0.007 0.000 0.340 106 Y C 0.409 176.371 175.900 0.103 0.000 0.972 106 Y CA -0.445 57.656 58.100 0.002 0.000 1.157 106 Y CB 1.495 39.965 38.460 0.017 0.000 1.157 106 Y HN 0.615 nan 8.280 nan 0.000 0.495 107 A N 2.527 125.440 122.820 0.156 0.000 2.374 107 A HA 0.616 4.941 4.320 0.007 0.000 0.317 107 A C -0.612 177.043 177.584 0.119 0.000 1.094 107 A CA -0.934 51.201 52.037 0.163 0.000 0.765 107 A CB 1.082 20.149 19.000 0.111 0.000 1.268 107 A HN 0.638 nan 8.150 nan 0.000 0.438 108 E N 1.373 121.679 120.200 0.176 0.000 2.437 108 E HA 0.037 4.391 4.350 0.007 0.000 0.263 108 E C -0.248 176.430 176.600 0.130 0.000 1.030 108 E CA 0.209 56.708 56.400 0.164 0.000 0.934 108 E CB 0.363 30.188 29.700 0.209 0.000 0.943 108 E HN 0.457 nan 8.360 nan 0.000 0.444 109 E N 4.453 124.701 120.200 0.079 0.000 2.603 109 E HA -0.123 4.232 4.350 0.007 0.000 0.242 109 E C -0.261 176.397 176.600 0.097 0.000 1.083 109 E CA 0.393 56.830 56.400 0.061 0.000 0.950 109 E CB 0.001 29.723 29.700 0.038 0.000 0.952 109 E HN 0.400 nan 8.360 nan 0.000 0.498 110 R N 2.247 122.799 120.500 0.088 0.000 2.730 110 R HA -0.236 4.108 4.340 0.007 0.000 0.290 110 R C -1.500 174.874 176.300 0.123 0.000 0.964 110 R CA 0.528 56.676 56.100 0.080 0.000 0.782 110 R CB -1.655 28.669 30.300 0.040 0.000 2.060 110 R HN 0.556 nan 8.270 nan 0.000 0.503 111 Y N 3.178 123.494 120.300 0.026 0.000 2.485 111 Y HA 0.431 4.985 4.550 0.007 0.000 0.345 111 Y C -1.565 174.343 175.900 0.014 0.000 0.998 111 Y CA -2.408 55.708 58.100 0.027 0.000 1.059 111 Y CB 1.775 40.261 38.460 0.044 0.000 1.234 111 Y HN 0.202 nan 8.280 nan 0.000 0.461 112 P HA 0.013 nan 4.420 nan 0.000 0.310 112 P C -0.592 176.677 177.300 -0.052 0.000 1.512 112 P CA 0.965 63.880 63.100 -0.309 0.000 0.753 112 P CB -0.660 30.760 31.700 -0.467 0.000 1.608 113 I N 0.684 121.329 120.570 0.125 0.000 2.471 113 I HA -0.032 4.142 4.170 0.007 0.000 0.294 113 I C 0.943 177.113 176.117 0.089 0.000 1.123 113 I CA -0.381 61.006 61.300 0.145 0.000 1.336 113 I CB -0.177 37.940 38.000 0.196 0.000 1.430 113 I HN -0.055 nan 8.210 nan 0.000 0.533 114 L N 9.371 130.626 121.223 0.054 0.000 2.714 114 L HA -0.133 4.212 4.340 0.007 0.000 0.301 114 L C -0.667 176.262 176.870 0.098 0.000 1.248 114 L CA -0.557 54.319 54.840 0.060 0.000 0.885 114 L CB -0.093 42.000 42.059 0.056 0.000 1.143 114 L HN 0.462 nan 8.230 nan 0.000 0.500 115 P HA -0.213 nan 4.420 nan 0.000 0.214 115 P C 1.062 178.394 177.300 0.054 0.000 1.163 115 P CA 1.534 64.663 63.100 0.049 0.000 0.883 115 P CB -0.064 31.651 31.700 0.024 0.000 0.788 116 E N -0.561 119.669 120.200 0.050 0.000 2.267 116 E HA -0.228 4.126 4.350 0.007 0.000 0.197 116 E C 2.143 178.770 176.600 0.046 0.000 0.998 116 E CA 0.983 57.403 56.400 0.034 0.000 0.830 116 E CB -1.432 28.284 29.700 0.026 0.000 0.751 116 E HN 0.310 nan 8.360 nan 0.000 0.491 117 Y N 2.085 122.375 120.300 -0.017 0.000 2.133 117 Y HA -0.096 4.459 4.550 0.007 0.000 0.287 117 Y C 2.343 178.236 175.900 -0.012 0.000 1.134 117 Y CA 1.603 59.692 58.100 -0.018 0.000 1.133 117 Y CB -0.317 38.138 38.460 -0.008 0.000 0.987 117 Y HN -0.089 nan 8.280 nan 0.000 0.502 118 L N -0.284 120.945 121.223 0.010 0.000 2.141 118 L HA -0.211 4.133 4.340 0.007 0.000 0.209 118 L C 2.371 179.180 176.870 -0.101 0.000 1.094 118 L CA 1.218 56.017 54.840 -0.068 0.000 0.763 118 L CB -0.671 41.407 42.059 0.033 0.000 0.908 118 L HN 0.251 nan 8.230 nan 0.000 0.437 119 Q N -0.356 119.403 119.800 -0.069 0.000 1.975 119 Q HA -0.235 4.109 4.340 0.007 0.000 0.205 119 Q C 2.483 178.424 176.000 -0.099 0.000 0.990 119 Q CA 2.288 58.051 55.803 -0.065 0.000 0.845 119 Q CB -0.871 27.841 28.738 -0.043 0.000 0.913 119 Q HN 0.526 nan 8.270 nan 0.000 0.420 120 c N -0.829 117.694 118.600 -0.128 0.000 2.413 120 c HA -0.125 4.450 4.570 0.007 0.000 0.277 120 c C 2.588 176.584 174.090 -0.156 0.000 1.228 120 c CA 1.030 57.269 56.329 -0.150 0.000 1.731 120 c CB -1.034 41.372 42.510 -0.174 0.000 2.042 120 c HN 0.415 nan 8.230 nan 0.000 0.468 121 V N 1.466 121.244 119.914 -0.227 0.000 2.324 121 V HA -0.269 3.856 4.120 0.007 0.000 0.250 121 V C 2.660 178.727 176.094 -0.046 0.000 1.060 121 V CA 2.520 64.744 62.300 -0.128 0.000 1.042 121 V CB -0.847 30.785 31.823 -0.319 0.000 0.650 121 V HN 0.670 nan 8.190 nan 0.000 0.450 122 K N -0.337 120.012 120.400 -0.086 0.000 2.057 122 K HA -0.234 4.090 4.320 0.007 0.000 0.206 122 K C 2.059 178.624 176.600 -0.058 0.000 1.050 122 K CA 1.787 58.039 56.287 -0.059 0.000 0.935 122 K CB -0.029 32.433 32.500 -0.062 0.000 0.715 122 K HN 0.415 nan 8.250 nan 0.000 0.439 123 E N 1.002 121.154 120.200 -0.079 0.000 1.996 123 E HA -0.143 4.211 4.350 0.007 0.000 0.197 123 E C 2.000 178.527 176.600 -0.122 0.000 1.002 123 E CA 1.635 57.981 56.400 -0.090 0.000 0.840 123 E CB -0.395 29.246 29.700 -0.098 0.000 0.786 123 E HN 0.230 nan 8.360 nan 0.000 0.469 124 L N -0.761 120.351 121.223 -0.186 0.000 1.970 124 L HA -0.202 4.143 4.340 0.007 0.000 0.212 124 L C 2.129 178.732 176.870 -0.445 0.000 1.071 124 L CA 1.429 56.059 54.840 -0.350 0.000 0.751 124 L CB -0.468 41.288 42.059 -0.505 0.000 0.889 124 L HN 0.305 nan 8.230 nan 0.000 0.432 125 Y N -0.610 119.653 120.300 -0.062 0.000 2.471 125 Y HA 0.137 4.692 4.550 0.007 0.000 0.286 125 Y C 0.715 176.600 175.900 -0.025 0.000 1.188 125 Y CA -0.396 57.683 58.100 -0.034 0.000 1.286 125 Y CB -0.248 38.189 38.460 -0.038 0.000 1.072 125 Y HN 0.080 nan 8.280 nan 0.000 0.517 126 R N -0.263 120.254 120.500 0.028 0.000 3.502 126 R HA -0.183 4.161 4.340 0.007 0.000 0.266 126 R C 0.575 176.895 176.300 0.034 0.000 1.077 126 R CA 0.526 56.638 56.100 0.019 0.000 0.718 126 R CB -2.073 28.241 30.300 0.024 0.000 1.120 126 R HN 0.437 nan 8.270 nan 0.000 0.457 127 G N 0.251 109.072 108.800 0.034 0.000 2.370 127 G HA2 0.501 4.465 3.960 0.007 0.000 0.272 127 G HA3 0.501 4.465 3.960 0.007 0.000 0.272 127 G C 0.443 175.304 174.900 -0.065 0.000 1.208 127 G CA 0.240 45.337 45.100 -0.006 0.000 0.856 127 G HN 0.244 nan 8.290 nan 0.000 0.500 128 G N 1.348 110.081 108.800 -0.112 0.000 2.400 128 G HA2 0.476 4.440 3.960 0.007 0.000 0.301 128 G HA3 0.476 4.440 3.960 0.007 0.000 0.301 128 G C -0.315 174.454 174.900 -0.219 0.000 1.154 128 G CA -0.618 44.393 45.100 -0.149 0.000 0.852 128 G HN 0.598 nan 8.290 nan 0.000 0.511 129 L N 1.300 122.415 121.223 -0.180 0.000 2.307 129 L HA 0.566 4.910 4.340 0.007 0.000 0.282 129 L C -0.854 175.868 176.870 -0.247 0.000 1.051 129 L CA -0.346 54.380 54.840 -0.190 0.000 0.804 129 L CB 1.473 43.474 42.059 -0.097 0.000 1.197 129 L HN 0.389 nan 8.230 nan 0.000 0.431 130 E N 6.431 126.432 120.200 -0.332 0.000 2.255 130 E HA 0.384 4.738 4.350 0.007 0.000 0.256 130 E C -2.516 173.987 176.600 -0.163 0.000 0.887 130 E CA -1.787 54.419 56.400 -0.323 0.000 0.782 130 E CB 1.970 31.281 29.700 -0.648 0.000 1.214 130 E HN 0.441 nan 8.360 nan 0.000 0.417 131 P HA 0.237 nan 4.420 nan 0.000 0.271 131 P C -0.410 176.855 177.300 -0.057 0.000 1.226 131 P CA -0.301 62.770 63.100 -0.047 0.000 0.765 131 P CB 0.919 32.599 31.700 -0.034 0.000 0.835 132 I N 3.055 123.564 120.570 -0.101 0.000 2.934 132 I HA 0.410 4.584 4.170 0.007 0.000 0.306 132 I C -0.626 175.321 176.117 -0.283 0.000 1.110 132 I CA -1.269 59.892 61.300 -0.232 0.000 1.019 132 I CB 2.335 40.078 38.000 -0.428 0.000 1.227 132 I HN 0.187 nan 8.210 nan 0.000 0.434 133 N N 4.153 122.680 118.700 -0.288 0.000 2.699 133 N HA 0.287 5.031 4.740 0.007 0.000 0.232 133 N C -0.342 175.067 175.510 -0.167 0.000 1.027 133 N CA -0.052 52.900 53.050 -0.164 0.000 0.920 133 N CB 0.154 38.596 38.487 -0.075 0.000 1.148 133 N HN 0.404 nan 8.380 nan 0.000 0.509 134 F N 0.747 120.701 119.950 0.007 0.000 2.179 134 F HA 0.087 4.619 4.527 0.007 0.000 0.292 134 F C 2.341 178.141 175.800 0.001 0.000 1.089 134 F CA 0.538 58.534 58.000 -0.007 0.000 1.295 134 F CB -0.310 38.675 39.000 -0.026 0.000 1.041 134 F HN 0.464 nan 8.300 nan 0.000 0.487 135 Q N 0.088 120.012 119.800 0.206 0.000 2.082 135 Q HA -0.235 4.109 4.340 0.007 0.000 0.211 135 Q C 1.973 178.025 176.000 0.088 0.000 1.002 135 Q CA 2.862 58.741 55.803 0.126 0.000 0.868 135 Q CB -0.876 27.925 28.738 0.105 0.000 0.931 135 Q HN 0.511 nan 8.270 nan 0.000 0.414 136 T N -4.836 109.758 114.554 0.067 0.000 3.040 136 T HA 0.591 4.946 4.350 0.007 0.000 0.266 136 T C 0.379 175.101 174.700 0.036 0.000 1.005 136 T CA 0.276 62.403 62.100 0.045 0.000 0.906 136 T CB 0.874 69.761 68.868 0.032 0.000 1.082 136 T HN 0.187 nan 8.240 nan 0.000 0.531 137 A N 0.524 123.367 122.820 0.038 0.000 3.292 137 A HA 0.854 5.178 4.320 0.007 0.000 0.231 137 A C 1.386 178.990 177.584 0.034 0.000 0.952 137 A CA 0.023 52.072 52.037 0.021 0.000 1.044 137 A CB -0.314 18.680 19.000 -0.009 0.000 1.236 137 A HN 0.436 nan 8.150 nan 0.000 0.525 138 A N 0.582 123.463 122.820 0.102 0.000 2.121 138 A HA -0.057 4.267 4.320 0.007 0.000 0.218 138 A C 1.730 179.385 177.584 0.117 0.000 1.154 138 A CA 1.690 53.846 52.037 0.198 0.000 0.679 138 A CB -0.307 18.818 19.000 0.209 0.000 0.795 138 A HN 0.699 nan 8.150 nan 0.000 0.458 139 D N -0.580 119.857 120.400 0.061 0.000 2.123 139 D HA -0.234 4.410 4.640 0.007 0.000 0.200 139 D C 1.881 178.192 176.300 0.019 0.000 0.976 139 D CA 1.432 55.454 54.000 0.037 0.000 0.831 139 D CB -0.649 40.167 40.800 0.026 0.000 0.974 139 D HN 0.613 nan 8.370 nan 0.000 0.469 140 Q N 0.473 120.275 119.800 0.003 0.000 2.137 140 Q HA 0.009 4.354 4.340 0.007 0.000 0.198 140 Q C 2.242 178.214 176.000 -0.046 0.000 0.960 140 Q CA 1.070 56.863 55.803 -0.017 0.000 0.847 140 Q CB -0.045 28.680 28.738 -0.023 0.000 0.915 140 Q HN 0.303 nan 8.270 nan 0.000 0.448 141 A N 1.407 124.183 122.820 -0.075 0.000 1.883 141 A HA -0.244 4.081 4.320 0.007 0.000 0.217 141 A C 2.087 179.610 177.584 -0.101 0.000 1.186 141 A CA 1.671 53.604 52.037 -0.172 0.000 0.624 141 A CB -0.673 18.113 19.000 -0.356 0.000 0.822 141 A HN 0.400 nan 8.150 nan 0.000 0.444 142 R N -0.112 120.394 120.500 0.010 0.000 2.073 142 R HA -0.165 4.179 4.340 0.007 0.000 0.234 142 R C 1.990 178.279 176.300 -0.020 0.000 1.134 142 R CA 1.846 57.954 56.100 0.014 0.000 0.952 142 R CB -0.315 30.012 30.300 0.045 0.000 0.850 142 R HN 0.681 nan 8.270 nan 0.000 0.433 143 E N 0.253 120.446 120.200 -0.012 0.000 2.150 143 E HA -0.159 4.196 4.350 0.007 0.000 0.193 143 E C 1.981 178.578 176.600 -0.005 0.000 0.985 143 E CA 0.593 56.992 56.400 -0.003 0.000 0.814 143 E CB 0.082 29.784 29.700 0.003 0.000 0.752 143 E HN 0.279 nan 8.360 nan 0.000 0.466 144 L N 0.624 121.827 121.223 -0.032 0.000 2.027 144 L HA -0.127 4.217 4.340 0.007 0.000 0.206 144 L C 2.318 179.175 176.870 -0.023 0.000 1.074 144 L CA 1.417 56.249 54.840 -0.013 0.000 0.745 144 L CB -0.739 41.299 42.059 -0.035 0.000 0.898 144 L HN 0.197 nan 8.230 nan 0.000 0.433 145 I N -0.022 120.431 120.570 -0.196 0.000 2.179 145 I HA -0.313 3.862 4.170 0.007 0.000 0.242 145 I C 2.199 178.340 176.117 0.040 0.000 1.088 145 I CA 1.004 62.141 61.300 -0.271 0.000 1.357 145 I CB -0.381 37.333 38.000 -0.475 0.000 1.051 145 I HN 0.307 nan 8.210 nan 0.000 0.409 146 N N 0.291 119.006 118.700 0.025 0.000 2.149 146 N HA -0.193 4.551 4.740 0.007 0.000 0.188 146 N C 2.011 177.572 175.510 0.084 0.000 1.019 146 N CA 1.581 54.668 53.050 0.061 0.000 0.857 146 N CB -0.426 38.081 38.487 0.032 0.000 0.997 146 N HN 0.241 nan 8.380 nan 0.000 0.426 147 S N -0.350 115.403 115.700 0.088 0.000 2.368 147 S HA -0.158 4.316 4.470 0.007 0.000 0.225 147 S C 1.739 176.423 174.600 0.140 0.000 1.030 147 S CA 1.144 59.400 58.200 0.093 0.000 0.999 147 S CB -0.342 62.912 63.200 0.090 0.000 0.844 147 S HN 0.556 nan 8.310 nan 0.000 0.459 148 W N 1.790 123.116 121.300 0.043 0.000 2.355 148 W HA -0.088 4.576 4.660 0.007 0.000 0.309 148 W C 2.000 178.559 176.519 0.066 0.000 1.206 148 W CA 1.513 58.906 57.345 0.080 0.000 1.284 148 W CB -0.699 28.863 29.460 0.171 0.000 1.145 148 W HN 0.104 nan 8.180 nan 0.000 0.502 149 V N 0.692 120.691 119.914 0.141 0.000 2.343 149 V HA -0.326 3.798 4.120 0.007 0.000 0.247 149 V C 2.239 178.244 176.094 -0.148 0.000 1.051 149 V CA 2.400 64.662 62.300 -0.063 0.000 1.036 149 V CB -1.112 30.785 31.823 0.123 0.000 0.654 149 V HN 0.302 nan 8.190 nan 0.000 0.451 150 E N -0.029 120.131 120.200 -0.068 0.000 2.077 150 E HA -0.246 4.108 4.350 0.007 0.000 0.193 150 E C 2.415 178.941 176.600 -0.124 0.000 0.989 150 E CA 1.525 57.879 56.400 -0.076 0.000 0.800 150 E CB -0.144 29.535 29.700 -0.034 0.000 0.746 150 E HN 0.539 nan 8.360 nan 0.000 0.452 151 S N -0.335 115.273 115.700 -0.154 0.000 2.387 151 S HA -0.103 4.372 4.470 0.007 0.000 0.226 151 S C 1.896 176.343 174.600 -0.255 0.000 1.026 151 S CA 0.703 58.801 58.200 -0.171 0.000 0.972 151 S CB -0.033 63.086 63.200 -0.135 0.000 0.814 151 S HN 0.263 nan 8.310 nan 0.000 0.477 152 Q N 0.649 120.191 119.800 -0.430 0.000 2.364 152 Q HA -0.023 4.321 4.340 0.007 0.000 0.207 152 Q C 1.462 177.303 176.000 -0.266 0.000 0.970 152 Q CA 1.461 56.992 55.803 -0.453 0.000 0.888 152 Q CB -0.452 27.807 28.738 -0.799 0.000 0.951 152 Q HN 0.808 nan 8.270 nan 0.000 0.469 153 T N -3.243 111.186 114.554 -0.208 0.000 3.266 153 T HA 0.207 4.561 4.350 0.007 0.000 0.278 153 T C -0.060 174.562 174.700 -0.129 0.000 1.010 153 T CA -0.463 61.554 62.100 -0.139 0.000 0.909 153 T CB -0.182 68.623 68.868 -0.105 0.000 1.122 153 T HN 0.082 nan 8.240 nan 0.000 0.536 154 N N 1.537 120.159 118.700 -0.129 0.000 2.716 154 N HA -0.181 4.563 4.740 0.007 0.000 0.250 154 N C 1.246 176.692 175.510 -0.106 0.000 1.033 154 N CA 1.440 54.425 53.050 -0.108 0.000 0.727 154 N CB -1.555 36.873 38.487 -0.099 0.000 0.950 154 N HN 1.015 nan 8.380 nan 0.000 0.541 155 G N -1.801 106.938 108.800 -0.103 0.000 2.205 155 G HA2 -0.373 3.591 3.960 0.007 0.000 0.261 155 G HA3 -0.373 3.591 3.960 0.007 0.000 0.261 155 G C 1.037 175.872 174.900 -0.108 0.000 0.980 155 G CA 0.494 45.540 45.100 -0.090 0.000 0.632 155 G HN 0.485 nan 8.290 nan 0.000 0.533 156 I N 0.573 121.055 120.570 -0.147 0.000 2.233 156 I HA 0.135 4.309 4.170 0.007 0.000 0.243 156 I C 1.442 177.479 176.117 -0.133 0.000 1.093 156 I CA 0.962 62.137 61.300 -0.209 0.000 1.380 156 I CB -0.097 37.692 38.000 -0.351 0.000 1.067 156 I HN 0.129 nan 8.210 nan 0.000 0.413 157 I N 2.540 123.057 120.570 -0.088 0.000 2.281 157 I HA 0.200 4.374 4.170 0.007 0.000 0.293 157 I C -0.031 176.069 176.117 -0.029 0.000 1.085 157 I CA -0.044 61.233 61.300 -0.038 0.000 1.257 157 I CB 0.181 38.175 38.000 -0.010 0.000 1.430 157 I HN 0.150 nan 8.210 nan 0.000 0.489 158 R N 5.196 125.683 120.500 -0.021 0.000 2.668 158 R HA 0.377 4.722 4.340 0.007 0.000 0.279 158 R C 0.075 176.376 176.300 0.003 0.000 0.976 158 R CA -0.857 55.236 56.100 -0.011 0.000 0.978 158 R CB 1.018 31.307 30.300 -0.018 0.000 1.133 158 R HN 0.520 nan 8.270 nan 0.000 0.484 159 N N 0.624 119.331 118.700 0.010 0.000 2.705 159 N HA -0.178 4.566 4.740 0.007 0.000 0.255 159 N C 0.704 176.228 175.510 0.024 0.000 1.008 159 N CA 0.577 53.637 53.050 0.016 0.000 0.742 159 N CB -0.846 37.647 38.487 0.010 0.000 0.906 159 N HN 0.413 nan 8.380 nan 0.000 0.541 160 V N -0.281 119.656 119.914 0.037 0.000 2.594 160 V HA -0.092 4.032 4.120 0.007 0.000 0.253 160 V C 1.117 177.241 176.094 0.050 0.000 1.069 160 V CA 1.499 63.829 62.300 0.050 0.000 1.082 160 V CB 0.109 31.980 31.823 0.080 0.000 0.680 160 V HN 0.386 nan 8.190 nan 0.000 0.469 161 L N 1.772 123.020 121.223 0.043 0.000 2.287 161 L HA 0.386 4.731 4.340 0.007 0.000 0.287 161 L C 0.201 177.086 176.870 0.026 0.000 1.022 161 L CA -0.349 54.513 54.840 0.036 0.000 0.814 161 L CB 1.549 43.628 42.059 0.033 0.000 1.217 161 L HN 0.387 nan 8.230 nan 0.000 0.420 162 Q N 3.496 123.309 119.800 0.023 0.000 2.312 162 Q HA 0.459 4.803 4.340 0.007 0.000 0.236 162 Q C -2.497 173.512 176.000 0.014 0.000 0.965 162 Q CA -2.121 53.692 55.803 0.016 0.000 0.894 162 Q CB 0.062 28.809 28.738 0.014 0.000 1.225 162 Q HN 0.277 nan 8.270 nan 0.000 0.478 163 P HA -0.116 nan 4.420 nan 0.000 0.264 163 P C -0.556 176.749 177.300 0.010 0.000 1.173 163 P CA 0.764 63.871 63.100 0.012 0.000 0.761 163 P CB 0.329 32.035 31.700 0.010 0.000 0.794 164 S N 0.733 116.440 115.700 0.011 0.000 3.491 164 S HA -0.172 4.302 4.470 0.007 0.000 0.371 164 S C 1.084 175.682 174.600 -0.003 0.000 0.980 164 S CA 1.065 59.268 58.200 0.005 0.000 1.204 164 S CB -1.806 61.397 63.200 0.004 0.000 0.915 164 S HN 0.730 nan 8.310 nan 0.000 0.482 165 S N -1.454 114.244 115.700 -0.003 0.000 2.511 165 S HA 0.433 4.908 4.470 0.007 0.000 0.214 165 S C 0.502 175.079 174.600 -0.038 0.000 0.997 165 S CA 0.329 58.523 58.200 -0.009 0.000 0.908 165 S CB 0.281 63.484 63.200 0.006 0.000 0.803 165 S HN 1.105 nan 8.310 nan 0.000 0.504 166 V N 0.033 119.922 119.914 -0.043 0.000 2.888 166 V HA 0.881 5.006 4.120 0.007 0.000 0.309 166 V C -1.627 174.433 176.094 -0.057 0.000 1.114 166 V CA -0.884 61.350 62.300 -0.110 0.000 0.940 166 V CB 1.855 33.613 31.823 -0.109 0.000 1.021 166 V HN 0.363 nan 8.190 nan 0.000 0.426 167 D N 1.500 121.842 120.400 -0.096 0.000 2.895 167 D HA 0.401 5.046 4.640 0.007 0.000 0.320 167 D C 1.042 177.336 176.300 -0.010 0.000 1.249 167 D CA 0.102 54.090 54.000 -0.020 0.000 0.997 167 D CB 0.824 41.612 40.800 -0.020 0.000 1.430 167 D HN 0.715 nan 8.370 nan 0.000 0.558 168 S N -1.361 114.355 115.700 0.027 0.000 2.493 168 S HA -0.203 4.272 4.470 0.007 0.000 0.243 168 S C 0.937 175.548 174.600 0.019 0.000 0.991 168 S CA 0.846 59.076 58.200 0.049 0.000 0.957 168 S CB -0.501 62.725 63.200 0.045 0.000 0.756 168 S HN 0.441 nan 8.310 nan 0.000 0.521 169 Q N 0.874 120.654 119.800 -0.034 0.000 2.282 169 Q HA 0.221 4.565 4.340 0.007 0.000 0.206 169 Q C -0.049 175.866 176.000 -0.143 0.000 0.878 169 Q CA 0.234 56.004 55.803 -0.054 0.000 0.944 169 Q CB -0.113 28.600 28.738 -0.042 0.000 1.100 169 Q HN 0.456 nan 8.270 nan 0.000 0.509 170 T N 1.338 115.736 114.554 -0.261 0.000 2.814 170 T HA 0.344 4.698 4.350 0.007 0.000 0.297 170 T C 0.992 175.393 174.700 -0.499 0.000 0.956 170 T CA 0.342 62.136 62.100 -0.509 0.000 1.123 170 T CB 1.417 69.687 68.868 -0.995 0.000 0.902 170 T HN 0.225 nan 8.240 nan 0.000 0.528 171 A N 4.048 126.597 122.820 -0.451 0.000 1.924 171 A HA 0.509 4.833 4.320 0.007 0.000 0.211 171 A C 0.703 178.091 177.584 -0.327 0.000 1.198 171 A CA 0.306 52.006 52.037 -0.561 0.000 0.657 171 A CB 0.158 18.680 19.000 -0.797 0.000 0.852 171 A HN 0.756 nan 8.150 nan 0.000 0.454 172 M N -0.860 118.592 119.600 -0.248 0.000 2.534 172 M HA 0.526 5.010 4.480 0.007 0.000 0.280 172 M C -2.503 173.785 176.300 -0.021 0.000 1.217 172 M CA -0.500 54.788 55.300 -0.020 0.000 0.893 172 M CB 2.168 34.753 32.600 -0.026 0.000 1.730 172 M HN -0.111 nan 8.290 nan 0.000 0.483 173 V N 4.635 124.637 119.914 0.147 0.000 2.443 173 V HA 0.476 4.600 4.120 0.007 0.000 0.293 173 V C -0.594 175.611 176.094 0.185 0.000 1.021 173 V CA -0.632 61.751 62.300 0.137 0.000 0.848 173 V CB 1.697 33.636 31.823 0.194 0.000 0.998 173 V HN 0.770 nan 8.190 nan 0.000 0.424 174 L N 5.174 126.471 121.223 0.124 0.000 2.334 174 L HA 0.824 5.168 4.340 0.007 0.000 0.277 174 L C -0.347 176.612 176.870 0.148 0.000 1.075 174 L CA -0.628 54.282 54.840 0.117 0.000 0.804 174 L CB 1.729 43.834 42.059 0.076 0.000 1.174 174 L HN 0.472 nan 8.230 nan 0.000 0.438 175 V N 2.633 122.647 119.914 0.166 0.000 3.023 175 V HA 0.519 4.644 4.120 0.007 0.000 0.294 175 V C -1.696 174.565 176.094 0.278 0.000 1.324 175 V CA -0.505 61.934 62.300 0.232 0.000 0.979 175 V CB 2.504 34.508 31.823 0.302 0.000 1.093 175 V HN 1.021 nan 8.190 nan 0.000 0.434 176 N N 4.530 123.414 118.700 0.307 0.000 2.405 176 N HA 0.930 5.674 4.740 0.007 0.000 0.285 176 N C -0.944 174.756 175.510 0.317 0.000 1.262 176 N CA -0.109 53.139 53.050 0.330 0.000 0.773 176 N CB 2.364 40.982 38.487 0.219 0.000 1.490 176 N HN 1.134 nan 8.380 nan 0.000 0.486 177 A N 0.212 123.176 122.820 0.240 0.000 2.422 177 A HA 0.730 5.054 4.320 0.007 0.000 0.302 177 A C -1.375 176.239 177.584 0.051 0.000 1.041 177 A CA -0.708 51.381 52.037 0.086 0.000 0.708 177 A CB 0.745 19.653 19.000 -0.154 0.000 1.257 177 A HN 0.795 nan 8.150 nan 0.000 0.414 178 I N 2.529 123.137 120.570 0.064 0.000 2.498 178 I HA 0.677 4.851 4.170 0.007 0.000 0.290 178 I C -1.528 174.601 176.117 0.020 0.000 1.032 178 I CA -0.858 60.452 61.300 0.016 0.000 1.073 178 I CB 1.918 40.005 38.000 0.144 0.000 1.251 178 I HN 0.389 nan 8.210 nan 0.000 0.426 179 V N 7.719 127.572 119.914 -0.101 0.000 2.531 179 V HA 0.482 4.606 4.120 0.007 0.000 0.301 179 V C -1.046 175.075 176.094 0.044 0.000 1.034 179 V CA -0.635 61.652 62.300 -0.022 0.000 0.865 179 V CB 1.676 33.452 31.823 -0.078 0.000 0.995 179 V HN 0.550 nan 8.190 nan 0.000 0.424 180 F N 4.564 124.551 119.950 0.062 0.000 2.547 180 F HA 0.742 5.274 4.527 0.007 0.000 0.316 180 F C -0.611 175.256 175.800 0.113 0.000 1.121 180 F CA -0.678 57.450 58.000 0.214 0.000 0.911 180 F CB 1.713 41.030 39.000 0.529 0.000 1.179 180 F HN 0.423 nan 8.300 nan 0.000 0.443 181 K N 4.269 124.200 120.400 -0.782 0.000 2.541 181 K HA 0.717 5.042 4.320 0.007 0.000 0.250 181 K C -1.254 174.883 176.600 -0.771 0.000 0.950 181 K CA -0.791 55.106 56.287 -0.650 0.000 0.805 181 K CB 1.794 34.130 32.500 -0.274 0.000 1.166 181 K HN 0.944 nan 8.250 nan 0.000 0.430 182 G N 3.855 112.229 108.800 -0.710 0.000 2.740 182 G HA2 0.396 4.360 3.960 0.007 0.000 0.296 182 G HA3 0.396 4.360 3.960 0.007 0.000 0.296 182 G C -1.319 173.567 174.900 -0.023 0.000 1.439 182 G CA -0.714 44.194 45.100 -0.319 0.000 1.066 182 G HN 0.478 nan 8.290 nan 0.000 0.527 183 L N 1.473 122.754 121.223 0.095 0.000 2.380 183 L HA 0.314 4.658 4.340 0.007 0.000 0.273 183 L C 0.193 177.203 176.870 0.233 0.000 1.138 183 L CA -0.612 54.288 54.840 0.100 0.000 0.832 183 L CB 0.835 42.965 42.059 0.120 0.000 1.124 183 L HN 0.573 nan 8.230 nan 0.000 0.454 184 W N 2.604 123.994 121.300 0.150 0.000 2.158 184 W HA 0.002 4.666 4.660 0.007 0.000 0.339 184 W C 1.501 178.035 176.519 0.025 0.000 1.294 184 W CA -0.233 57.116 57.345 0.006 0.000 1.231 184 W CB 0.561 30.010 29.460 -0.018 0.000 1.143 184 W HN 0.619 nan 8.180 nan 0.000 0.571 185 E N 1.486 121.856 120.200 0.284 0.000 2.150 185 E HA -0.141 4.213 4.350 0.007 0.000 0.193 185 E C -0.031 176.622 176.600 0.088 0.000 0.985 185 E CA 1.017 57.513 56.400 0.160 0.000 0.814 185 E CB 0.194 29.963 29.700 0.115 0.000 0.752 185 E HN 0.357 nan 8.360 nan 0.000 0.466 186 K N 1.785 122.220 120.400 0.058 0.000 2.592 186 K HA 0.146 4.470 4.320 0.007 0.000 0.212 186 K C -0.627 175.882 176.600 -0.150 0.000 1.013 186 K CA -0.281 55.963 56.287 -0.072 0.000 1.034 186 K CB 1.495 33.902 32.500 -0.154 0.000 1.292 186 K HN 0.047 nan 8.250 nan 0.000 0.521 187 T N -0.966 113.582 114.554 -0.010 0.000 2.855 187 T HA 0.185 4.539 4.350 0.007 0.000 0.314 187 T C 0.311 174.932 174.700 -0.132 0.000 1.077 187 T CA -0.116 62.021 62.100 0.062 0.000 1.095 187 T CB 0.280 69.249 68.868 0.168 0.000 0.987 187 T HN 0.088 nan 8.240 nan 0.000 0.546 188 F N 0.405 120.374 119.950 0.031 0.000 2.408 188 F HA 0.505 5.036 4.527 0.007 0.000 0.325 188 F C 1.170 176.978 175.800 0.013 0.000 1.082 188 F CA -0.958 57.026 58.000 -0.027 0.000 1.032 188 F CB 1.248 40.227 39.000 -0.035 0.000 1.259 188 F HN 0.387 nan 8.300 nan 0.000 0.503 189 K N 0.862 121.385 120.400 0.204 0.000 2.182 189 K HA 0.161 4.486 4.320 0.007 0.000 0.262 189 K C -0.099 176.577 176.600 0.128 0.000 0.957 189 K CA -0.721 55.643 56.287 0.129 0.000 0.842 189 K CB 1.659 34.208 32.500 0.080 0.000 1.099 189 K HN 0.503 nan 8.250 nan 0.000 0.438 190 D N 2.580 123.039 120.400 0.098 0.000 2.103 190 D HA -0.236 4.408 4.640 0.007 0.000 0.190 190 D C 1.589 177.933 176.300 0.074 0.000 0.997 190 D CA 1.808 55.855 54.000 0.078 0.000 0.833 190 D CB 0.142 40.978 40.800 0.060 0.000 0.961 190 D HN 0.715 nan 8.370 nan 0.000 0.447 191 E N 0.536 120.777 120.200 0.068 0.000 2.187 191 E HA -0.233 4.121 4.350 0.007 0.000 0.199 191 E C 0.885 177.535 176.600 0.083 0.000 1.004 191 E CA 1.436 57.875 56.400 0.064 0.000 0.813 191 E CB -0.301 29.432 29.700 0.056 0.000 0.736 191 E HN 0.259 nan 8.360 nan 0.000 0.468 192 D N 0.743 121.209 120.400 0.111 0.000 2.349 192 D HA 0.015 4.659 4.640 0.007 0.000 0.224 192 D C -0.065 176.331 176.300 0.161 0.000 1.029 192 D CA 0.558 54.654 54.000 0.160 0.000 0.879 192 D CB 0.124 41.053 40.800 0.215 0.000 0.906 192 D HN 0.055 nan 8.370 nan 0.000 0.528 193 T N 1.560 116.181 114.554 0.112 0.000 2.749 193 T HA 0.342 4.696 4.350 0.007 0.000 0.295 193 T C 0.294 175.036 174.700 0.070 0.000 0.936 193 T CA -0.254 61.897 62.100 0.085 0.000 1.060 193 T CB 1.276 70.173 68.868 0.049 0.000 0.904 193 T HN -0.030 nan 8.240 nan 0.000 0.500 194 Q N 0.880 120.724 119.800 0.075 0.000 2.484 194 Q HA 0.701 5.046 4.340 0.007 0.000 0.285 194 Q C -0.673 175.358 176.000 0.052 0.000 1.097 194 Q CA -1.189 54.648 55.803 0.057 0.000 0.802 194 Q CB 2.110 30.879 28.738 0.053 0.000 1.444 194 Q HN 0.742 nan 8.270 nan 0.000 0.429 195 A N 1.455 124.298 122.820 0.039 0.000 2.425 195 A HA 0.583 4.908 4.320 0.007 0.000 0.249 195 A C -0.514 177.093 177.584 0.038 0.000 1.084 195 A CA 0.261 52.319 52.037 0.037 0.000 0.781 195 A CB 0.285 19.301 19.000 0.027 0.000 1.019 195 A HN 0.725 nan 8.150 nan 0.000 0.490 196 M N 3.347 122.976 119.600 0.048 0.000 2.414 196 M HA 0.406 4.890 4.480 0.007 0.000 0.287 196 M C -2.900 173.437 176.300 0.062 0.000 1.181 196 M CA -1.768 53.555 55.300 0.039 0.000 0.933 196 M CB 2.773 35.394 32.600 0.035 0.000 1.732 196 M HN 0.460 nan 8.290 nan 0.000 0.486 197 P HA 0.139 nan 4.420 nan 0.000 0.271 197 P C -1.450 175.908 177.300 0.096 0.000 1.226 197 P CA 0.166 63.303 63.100 0.063 0.000 0.765 197 P CB 0.067 31.778 31.700 0.018 0.000 0.835 198 F N 4.914 124.875 119.950 0.018 0.000 2.385 198 F HA 0.347 4.879 4.527 0.007 0.000 0.360 198 F C 0.638 176.465 175.800 0.045 0.000 1.122 198 F CA -0.979 57.046 58.000 0.042 0.000 1.090 198 F CB 1.093 40.122 39.000 0.049 0.000 1.150 198 F HN 0.149 nan 8.300 nan 0.000 0.472 199 R N 5.954 126.336 120.500 -0.197 0.000 2.419 199 R HA 0.231 4.575 4.340 0.007 0.000 0.305 199 R C 0.749 177.051 176.300 0.003 0.000 1.242 199 R CA -0.344 55.717 56.100 -0.066 0.000 1.105 199 R CB 0.549 30.780 30.300 -0.114 0.000 1.116 199 R HN 0.631 nan 8.270 nan 0.000 0.523 200 V N 1.464 121.499 119.914 0.200 0.000 2.232 200 V HA -0.196 3.929 4.120 0.007 0.000 0.237 200 V C 1.518 177.686 176.094 0.123 0.000 1.035 200 V CA 2.068 64.512 62.300 0.241 0.000 0.988 200 V CB -0.385 31.563 31.823 0.208 0.000 0.636 200 V HN 0.801 nan 8.190 nan 0.000 0.456 201 T N -1.763 112.841 114.554 0.085 0.000 2.874 201 T HA 0.210 4.564 4.350 0.007 0.000 0.281 201 T C 0.666 175.378 174.700 0.020 0.000 0.994 201 T CA -0.175 61.956 62.100 0.050 0.000 1.015 201 T CB 1.320 70.213 68.868 0.042 0.000 1.028 201 T HN 0.468 nan 8.240 nan 0.000 0.523 202 E N -0.139 120.062 120.200 0.002 0.000 2.520 202 E HA -0.074 4.280 4.350 0.007 0.000 0.201 202 E C 0.377 176.965 176.600 -0.019 0.000 1.122 202 E CA 0.286 56.671 56.400 -0.025 0.000 0.896 202 E CB 0.042 29.724 29.700 -0.030 0.000 0.891 202 E HN 0.450 nan 8.360 nan 0.000 0.533 203 Q N 0.695 120.494 119.800 -0.003 0.000 2.507 203 Q HA 0.161 4.505 4.340 0.007 0.000 0.317 203 Q C -1.604 174.404 176.000 0.012 0.000 0.798 203 Q CA 0.034 55.837 55.803 -0.001 0.000 1.063 203 Q CB 0.840 29.577 28.738 -0.000 0.000 1.410 203 Q HN 0.346 nan 8.270 nan 0.000 0.386 204 E N -0.184 120.028 120.200 0.020 0.000 2.647 204 E HA 0.367 4.721 4.350 0.007 0.000 0.320 204 E C -1.476 175.157 176.600 0.056 0.000 0.951 204 E CA 0.048 56.470 56.400 0.036 0.000 0.809 204 E CB 0.995 30.722 29.700 0.045 0.000 1.295 204 E HN 0.050 nan 8.360 nan 0.000 0.407 205 S N 2.980 118.713 115.700 0.056 0.000 2.689 205 S HA 0.723 5.198 4.470 0.007 0.000 0.306 205 S C -1.216 173.441 174.600 0.095 0.000 1.104 205 S CA -0.868 57.381 58.200 0.082 0.000 0.973 205 S CB 1.806 65.035 63.200 0.048 0.000 1.121 205 S HN 0.485 nan 8.310 nan 0.000 0.523 206 K N 1.006 121.485 120.400 0.132 0.000 2.561 206 K HA 0.397 4.721 4.320 0.007 0.000 0.254 206 K C -3.334 173.332 176.600 0.110 0.000 0.942 206 K CA -1.737 54.611 56.287 0.102 0.000 0.818 206 K CB 1.740 34.293 32.500 0.088 0.000 1.306 206 K HN 0.212 nan 8.250 nan 0.000 0.435 207 P HA 0.051 nan 4.420 nan 0.000 0.271 207 P C -1.242 176.085 177.300 0.046 0.000 1.220 207 P CA -0.428 62.707 63.100 0.058 0.000 0.768 207 P CB 0.852 32.572 31.700 0.034 0.000 0.848 208 V N 0.749 120.700 119.914 0.062 0.000 2.851 208 V HA 0.357 4.482 4.120 0.007 0.000 0.307 208 V C -0.632 175.489 176.094 0.044 0.000 1.129 208 V CA -1.059 61.261 62.300 0.034 0.000 0.932 208 V CB 2.137 33.973 31.823 0.022 0.000 1.024 208 V HN 0.170 nan 8.190 nan 0.000 0.426 209 Q N 3.338 123.148 119.800 0.017 0.000 2.256 209 Q HA 0.226 4.570 4.340 0.007 0.000 0.281 209 Q C -0.392 175.622 176.000 0.023 0.000 1.162 209 Q CA 0.522 56.336 55.803 0.018 0.000 0.943 209 Q CB 0.658 29.397 28.738 0.001 0.000 1.195 209 Q HN 0.865 nan 8.270 nan 0.000 0.403 210 M N 3.425 123.057 119.600 0.053 0.000 2.264 210 M HA 0.329 4.813 4.480 0.007 0.000 0.352 210 M C -0.683 175.642 176.300 0.042 0.000 1.173 210 M CA 0.141 55.485 55.300 0.073 0.000 1.075 210 M CB 0.915 33.602 32.600 0.144 0.000 1.621 210 M HN 0.509 nan 8.290 nan 0.000 0.457 211 M N 3.989 123.548 119.600 -0.069 0.000 2.409 211 M HA 0.414 4.898 4.480 0.007 0.000 0.329 211 M C -1.398 174.899 176.300 -0.006 0.000 1.180 211 M CA -0.587 54.594 55.300 -0.199 0.000 1.053 211 M CB 1.556 33.675 32.600 -0.801 0.000 1.586 211 M HN 0.705 nan 8.290 nan 0.000 0.461 212 Y N 1.913 122.221 120.300 0.012 0.000 2.513 212 Y HA 0.514 5.069 4.550 0.007 0.000 0.340 212 Y C -1.553 174.435 175.900 0.148 0.000 1.055 212 Y CA -0.634 57.456 58.100 -0.016 0.000 1.020 212 Y CB 1.655 39.980 38.460 -0.224 0.000 1.301 212 Y HN 0.751 nan 8.280 nan 0.000 0.453 213 Q N 5.101 124.312 119.800 -0.982 0.000 2.578 213 Q HA 0.633 4.977 4.340 0.007 0.000 0.284 213 Q C -2.327 173.193 176.000 -0.801 0.000 0.960 213 Q CA -0.970 54.309 55.803 -0.872 0.000 0.809 213 Q CB 2.236 30.646 28.738 -0.545 0.000 1.462 213 Q HN 0.731 nan 8.270 nan 0.000 0.392 214 I N 0.693 120.949 120.570 -0.523 0.000 2.530 214 I HA 0.912 5.087 4.170 0.007 0.000 0.297 214 I C 0.121 176.089 176.117 -0.247 0.000 1.011 214 I CA -0.577 60.556 61.300 -0.278 0.000 1.107 214 I CB 2.101 39.998 38.000 -0.171 0.000 1.285 214 I HN 0.949 nan 8.210 nan 0.000 0.436 215 G N 4.884 113.538 108.800 -0.243 0.000 2.320 215 G HA2 0.303 4.268 3.960 0.007 0.000 0.296 215 G HA3 0.303 4.268 3.960 0.007 0.000 0.296 215 G C -1.638 172.936 174.900 -0.543 0.000 1.306 215 G CA -1.015 43.817 45.100 -0.447 0.000 0.836 215 G HN 0.413 nan 8.290 nan 0.000 0.517 216 L N 0.468 121.313 121.223 -0.631 0.000 2.278 216 L HA 0.639 4.983 4.340 0.007 0.000 0.287 216 L C -0.901 175.554 176.870 -0.691 0.000 1.072 216 L CA -0.169 54.385 54.840 -0.476 0.000 0.819 216 L CB 0.073 41.946 42.059 -0.310 0.000 1.176 216 L HN 0.271 nan 8.230 nan 0.000 0.435 217 F N 1.542 121.408 119.950 -0.140 0.000 2.588 217 F HA 0.507 5.038 4.527 0.007 0.000 0.310 217 F C 0.316 176.043 175.800 -0.122 0.000 1.082 217 F CA -0.923 56.980 58.000 -0.161 0.000 0.929 217 F CB 1.665 40.527 39.000 -0.229 0.000 1.254 217 F HN 0.304 nan 8.300 nan 0.000 0.455 218 R N 1.705 122.268 120.500 0.105 0.000 2.389 218 R HA 0.668 5.012 4.340 0.007 0.000 0.295 218 R C -1.049 175.260 176.300 0.014 0.000 1.075 218 R CA -0.379 55.746 56.100 0.041 0.000 1.005 218 R CB 1.198 31.517 30.300 0.032 0.000 0.987 218 R HN 0.416 nan 8.270 nan 0.000 0.452 219 V N 0.789 120.715 119.914 0.020 0.000 3.130 219 V HA 0.763 4.888 4.120 0.007 0.000 0.310 219 V C -0.744 175.375 176.094 0.042 0.000 1.158 219 V CA -1.042 61.268 62.300 0.017 0.000 1.029 219 V CB 2.177 34.023 31.823 0.039 0.000 1.057 219 V HN 0.895 nan 8.190 nan 0.000 0.436 220 A N 1.079 123.932 122.820 0.056 0.000 2.427 220 A HA 0.792 5.116 4.320 0.007 0.000 0.298 220 A C -0.700 176.906 177.584 0.036 0.000 1.036 220 A CA -0.437 51.630 52.037 0.051 0.000 0.701 220 A CB 1.932 20.974 19.000 0.070 0.000 1.250 220 A HN 0.785 nan 8.150 nan 0.000 0.412 221 S N 2.608 118.316 115.700 0.015 0.000 2.433 221 S HA 0.567 5.041 4.470 0.007 0.000 0.310 221 S C -0.194 174.372 174.600 -0.056 0.000 1.097 221 S CA -0.535 57.660 58.200 -0.009 0.000 1.103 221 S CB 0.088 63.291 63.200 0.004 0.000 0.992 221 S HN 0.527 nan 8.310 nan 0.000 0.469 222 M N 4.627 124.158 119.600 -0.114 0.000 3.307 222 M HA 0.318 4.802 4.480 0.007 0.000 0.222 222 M C 0.207 176.427 176.300 -0.133 0.000 1.243 222 M CA -0.538 54.651 55.300 -0.184 0.000 1.270 222 M CB -0.342 32.020 32.600 -0.396 0.000 1.187 222 M HN 0.662 nan 8.290 nan 0.000 0.598 223 A N 1.558 124.331 122.820 -0.077 0.000 2.797 223 A HA 0.494 4.818 4.320 0.007 0.000 0.296 223 A C 0.976 178.531 177.584 -0.049 0.000 1.580 223 A CA 0.494 52.498 52.037 -0.055 0.000 1.277 223 A CB -0.398 18.581 19.000 -0.034 0.000 1.101 223 A HN 0.848 nan 8.150 nan 0.000 0.562 224 S N 0.130 115.795 115.700 -0.059 0.000 2.081 224 S HA -0.034 4.440 4.470 0.007 0.000 0.143 224 S C 0.407 174.977 174.600 -0.050 0.000 0.663 224 S CA 0.305 58.481 58.200 -0.039 0.000 1.716 224 S CB -0.609 62.575 63.200 -0.025 0.000 1.038 224 S HN 0.447 nan 8.310 nan 0.000 0.444 225 E N 1.427 121.566 120.200 -0.101 0.000 2.601 225 E HA 0.413 4.767 4.350 0.007 0.000 0.219 225 E C -0.485 176.045 176.600 -0.117 0.000 0.964 225 E CA -0.059 56.265 56.400 -0.126 0.000 1.050 225 E CB 0.440 29.970 29.700 -0.283 0.000 1.068 225 E HN 0.275 nan 8.360 nan 0.000 0.496 226 K N 0.077 120.418 120.400 -0.099 0.000 3.125 226 K HA -0.192 4.132 4.320 0.007 0.000 0.268 226 K C -0.457 176.094 176.600 -0.082 0.000 1.078 226 K CA 1.166 57.409 56.287 -0.073 0.000 0.775 226 K CB -2.498 29.975 32.500 -0.046 0.000 1.253 226 K HN 0.425 nan 8.250 nan 0.000 0.486 227 M N -2.756 116.770 119.600 -0.124 0.000 2.644 227 M HA 0.575 5.059 4.480 0.007 0.000 0.273 227 M C -1.039 175.201 176.300 -0.100 0.000 1.253 227 M CA -1.002 54.230 55.300 -0.113 0.000 0.852 227 M CB 2.404 34.913 32.600 -0.152 0.000 1.708 227 M HN -0.068 nan 8.290 nan 0.000 0.471 228 K N 0.987 121.371 120.400 -0.026 0.000 2.340 228 K HA 0.855 5.179 4.320 0.007 0.000 0.244 228 K C -1.554 175.163 176.600 0.196 0.000 0.973 228 K CA -0.698 55.636 56.287 0.079 0.000 0.828 228 K CB 2.833 35.420 32.500 0.145 0.000 1.226 228 K HN 0.680 nan 8.250 nan 0.000 0.437 229 I N 2.719 123.413 120.570 0.206 0.000 2.478 229 I HA 0.241 4.415 4.170 0.007 0.000 0.287 229 I C -1.478 174.666 176.117 0.044 0.000 1.042 229 I CA -0.986 60.423 61.300 0.183 0.000 1.067 229 I CB 1.704 39.798 38.000 0.156 0.000 1.233 229 I HN 0.291 nan 8.210 nan 0.000 0.431 230 L N 6.760 127.883 121.223 -0.167 0.000 2.322 230 L HA 0.503 4.847 4.340 0.007 0.000 0.281 230 L C -0.372 176.311 176.870 -0.312 0.000 1.014 230 L CA 0.006 54.540 54.840 -0.510 0.000 0.815 230 L CB 1.608 42.786 42.059 -1.470 0.000 1.247 230 L HN 0.593 nan 8.230 nan 0.000 0.421 231 E N 4.976 125.040 120.200 -0.227 0.000 2.113 231 E HA 0.410 4.764 4.350 0.007 0.000 0.273 231 E C -1.584 174.897 176.600 -0.197 0.000 0.924 231 E CA -0.551 55.774 56.400 -0.125 0.000 0.764 231 E CB 0.934 30.627 29.700 -0.012 0.000 1.104 231 E HN 0.702 nan 8.360 nan 0.000 0.406 232 L N 7.918 128.992 121.223 -0.248 0.000 2.283 232 L HA 0.399 4.743 4.340 0.007 0.000 0.281 232 L C -2.075 174.713 176.870 -0.136 0.000 1.033 232 L CA -1.945 52.678 54.840 -0.361 0.000 0.848 232 L CB 1.118 42.746 42.059 -0.718 0.000 1.226 232 L HN 0.426 nan 8.230 nan 0.000 0.429 233 P HA 0.097 nan 4.420 nan 0.000 0.272 233 P C -0.722 176.621 177.300 0.071 0.000 1.223 233 P CA -0.139 63.002 63.100 0.067 0.000 0.784 233 P CB 0.764 32.520 31.700 0.093 0.000 0.923 234 F N 0.410 120.513 119.950 0.256 0.000 2.377 234 F HA 0.354 4.885 4.527 0.007 0.000 0.328 234 F C 1.942 177.840 175.800 0.164 0.000 1.094 234 F CA -0.167 57.979 58.000 0.244 0.000 1.093 234 F CB 0.431 39.524 39.000 0.156 0.000 1.214 234 F HN 0.363 nan 8.300 nan 0.000 0.518 235 A N 0.738 123.764 122.820 0.343 0.000 2.024 235 A HA -0.183 4.141 4.320 0.007 0.000 0.220 235 A C 2.199 179.906 177.584 0.205 0.000 1.164 235 A CA 1.917 54.091 52.037 0.228 0.000 0.643 235 A CB -1.193 17.928 19.000 0.202 0.000 0.806 235 A HN 0.782 nan 8.150 nan 0.000 0.451 236 S N -1.462 114.378 115.700 0.233 0.000 2.399 236 S HA 0.193 4.667 4.470 0.007 0.000 0.231 236 S C 1.716 176.399 174.600 0.138 0.000 1.022 236 S CA 1.443 59.766 58.200 0.205 0.000 0.983 236 S CB -0.811 62.465 63.200 0.127 0.000 0.803 236 S HN 2.002 nan 8.310 nan 0.000 0.480 237 G N 0.464 109.340 108.800 0.126 0.000 2.159 237 G HA2 -0.286 3.678 3.960 0.007 0.000 0.256 237 G HA3 -0.286 3.678 3.960 0.007 0.000 0.256 237 G C 0.715 175.637 174.900 0.038 0.000 0.977 237 G CA 1.037 46.188 45.100 0.084 0.000 0.652 237 G HN 1.293 nan 8.290 nan 0.000 0.531 238 T N -3.045 111.517 114.554 0.013 0.000 3.003 238 T HA 0.698 5.052 4.350 0.007 0.000 0.261 238 T C 0.621 175.236 174.700 -0.141 0.000 1.003 238 T CA 0.597 62.645 62.100 -0.087 0.000 0.917 238 T CB 0.432 69.282 68.868 -0.030 0.000 1.084 238 T HN 0.390 nan 8.240 nan 0.000 0.522 239 M N 1.574 121.173 119.600 -0.002 0.000 2.575 239 M HA 0.629 5.114 4.480 0.007 0.000 0.284 239 M C -1.349 175.196 176.300 0.409 0.000 1.253 239 M CA -0.670 54.687 55.300 0.096 0.000 0.861 239 M CB 2.883 35.437 32.600 -0.077 0.000 1.733 239 M HN 0.244 nan 8.290 nan 0.000 0.462 240 S N 1.291 117.252 115.700 0.435 0.000 2.570 240 S HA 0.743 5.217 4.470 0.007 0.000 0.270 240 S C -1.207 173.653 174.600 0.433 0.000 1.149 240 S CA -1.020 57.426 58.200 0.410 0.000 0.837 240 S CB 2.029 65.342 63.200 0.189 0.000 1.124 240 S HN 0.866 nan 8.310 nan 0.000 0.465 241 M N 2.837 122.637 119.600 0.333 0.000 2.149 241 M HA 0.513 4.997 4.480 0.007 0.000 0.342 241 M C -1.870 174.552 176.300 0.202 0.000 1.068 241 M CA -0.799 54.725 55.300 0.373 0.000 0.991 241 M CB 0.597 33.483 32.600 0.478 0.000 1.596 241 M HN 0.737 nan 8.290 nan 0.000 0.439 242 L N 5.628 126.990 121.223 0.231 0.000 2.312 242 L HA 0.576 4.921 4.340 0.007 0.000 0.281 242 L C -0.893 176.108 176.870 0.219 0.000 1.070 242 L CA -0.902 54.042 54.840 0.173 0.000 0.805 242 L CB 1.591 43.774 42.059 0.206 0.000 1.174 242 L HN 0.456 nan 8.230 nan 0.000 0.434 243 V N 4.730 124.729 119.914 0.141 0.000 2.444 243 V HA 0.354 4.478 4.120 0.007 0.000 0.294 243 V C -0.367 175.902 176.094 0.292 0.000 1.022 243 V CA -0.527 61.905 62.300 0.220 0.000 0.850 243 V CB 1.824 33.678 31.823 0.052 0.000 0.992 243 V HN 0.408 nan 8.190 nan 0.000 0.426 244 L N 6.169 127.595 121.223 0.338 0.000 2.276 244 L HA 0.557 4.901 4.340 0.007 0.000 0.286 244 L C -0.521 176.508 176.870 0.265 0.000 1.024 244 L CA -0.081 54.935 54.840 0.294 0.000 0.826 244 L CB 1.289 43.523 42.059 0.293 0.000 1.211 244 L HN 0.538 nan 8.230 nan 0.000 0.422 245 L N 7.191 128.508 121.223 0.157 0.000 2.294 245 L HA 0.689 5.033 4.340 0.007 0.000 0.283 245 L C -2.295 174.564 176.870 -0.019 0.000 1.015 245 L CA -1.555 53.270 54.840 -0.025 0.000 0.831 245 L CB 1.294 43.099 42.059 -0.424 0.000 1.217 245 L HN 0.311 nan 8.230 nan 0.000 0.420 246 P HA 0.103 nan 4.420 nan 0.000 0.275 246 P C -0.433 176.943 177.300 0.127 0.000 1.228 246 P CA -0.138 63.005 63.100 0.071 0.000 0.786 246 P CB 1.176 32.940 31.700 0.106 0.000 0.927 247 D N 1.117 121.540 120.400 0.039 0.000 2.084 247 D HA -0.108 4.536 4.640 0.007 0.000 0.194 247 D C 0.361 176.623 176.300 -0.063 0.000 0.990 247 D CA 1.468 55.471 54.000 0.005 0.000 0.826 247 D CB 0.181 40.956 40.800 -0.042 0.000 0.971 247 D HN 0.559 nan 8.370 nan 0.000 0.453 248 E N 0.509 120.668 120.200 -0.067 0.000 2.354 248 E HA 0.099 4.453 4.350 0.007 0.000 0.269 248 E C 1.234 177.719 176.600 -0.192 0.000 1.036 248 E CA -0.437 55.877 56.400 -0.143 0.000 0.876 248 E CB 2.066 31.722 29.700 -0.074 0.000 1.009 248 E HN -0.175 nan 8.360 nan 0.000 0.416 249 V N 1.952 121.658 119.914 -0.346 0.000 3.099 249 V HA -0.212 3.912 4.120 0.007 0.000 0.269 249 V C 1.216 177.289 176.094 -0.036 0.000 1.150 249 V CA 2.102 64.215 62.300 -0.311 0.000 1.165 249 V CB -0.964 30.705 31.823 -0.258 0.000 0.756 249 V HN 0.706 nan 8.190 nan 0.000 0.527 250 S N -1.668 114.025 115.700 -0.012 0.000 3.025 250 S HA 0.319 4.793 4.470 0.007 0.000 0.251 250 S C 1.147 175.776 174.600 0.048 0.000 0.954 250 S CA 0.182 58.404 58.200 0.036 0.000 1.092 250 S CB 0.578 63.786 63.200 0.014 0.000 1.079 250 S HN 0.390 nan 8.310 nan 0.000 0.543 251 G N 1.124 109.961 108.800 0.063 0.000 2.985 251 G HA2 0.166 4.130 3.960 0.007 0.000 0.209 251 G HA3 0.166 4.130 3.960 0.007 0.000 0.209 251 G C 0.982 175.937 174.900 0.091 0.000 1.165 251 G CA 0.128 45.264 45.100 0.061 0.000 0.776 251 G HN 0.438 nan 8.290 nan 0.000 0.541 252 L N 1.697 122.991 121.223 0.119 0.000 2.046 252 L HA -0.067 4.277 4.340 0.007 0.000 0.208 252 L C 2.877 179.831 176.870 0.141 0.000 1.077 252 L CA 2.401 57.329 54.840 0.147 0.000 0.747 252 L CB -0.472 41.684 42.059 0.162 0.000 0.896 252 L HN 0.579 nan 8.230 nan 0.000 0.432 253 E N -1.227 119.039 120.200 0.109 0.000 2.331 253 E HA -0.315 4.040 4.350 0.007 0.000 0.199 253 E C 1.915 178.566 176.600 0.086 0.000 1.008 253 E CA 1.374 57.829 56.400 0.091 0.000 0.843 253 E CB -0.406 29.332 29.700 0.063 0.000 0.761 253 E HN 0.774 nan 8.360 nan 0.000 0.507 254 Q N 0.276 120.128 119.800 0.087 0.000 2.324 254 Q HA -0.018 4.326 4.340 0.007 0.000 0.207 254 Q C 2.139 178.204 176.000 0.108 0.000 0.928 254 Q CA 0.091 55.941 55.803 0.079 0.000 0.890 254 Q CB 0.101 28.873 28.738 0.057 0.000 1.001 254 Q HN 0.333 nan 8.270 nan 0.000 0.517 255 L N 1.626 122.927 121.223 0.131 0.000 2.027 255 L HA -0.101 4.243 4.340 0.007 0.000 0.206 255 L C 1.677 178.683 176.870 0.227 0.000 1.074 255 L CA 1.952 56.897 54.840 0.175 0.000 0.745 255 L CB -0.365 41.797 42.059 0.173 0.000 0.898 255 L HN 0.226 nan 8.230 nan 0.000 0.433 256 E N -0.931 119.419 120.200 0.250 0.000 2.267 256 E HA -0.166 4.189 4.350 0.007 0.000 0.197 256 E C 1.970 178.702 176.600 0.220 0.000 0.998 256 E CA 1.154 57.754 56.400 0.334 0.000 0.830 256 E CB -0.105 29.808 29.700 0.354 0.000 0.751 256 E HN 0.524 nan 8.360 nan 0.000 0.491 257 S N 0.776 116.565 115.700 0.147 0.000 2.446 257 S HA -0.043 4.431 4.470 0.007 0.000 0.225 257 S C 1.964 176.613 174.600 0.082 0.000 1.016 257 S CA 0.646 58.901 58.200 0.092 0.000 0.943 257 S CB 0.077 63.318 63.200 0.068 0.000 0.786 257 S HN 0.378 nan 8.310 nan 0.000 0.508 258 I N -0.675 119.963 120.570 0.113 0.000 3.790 258 I HA 0.389 4.563 4.170 0.007 0.000 0.305 258 I C 0.700 176.840 176.117 0.040 0.000 1.253 258 I CA -0.194 61.163 61.300 0.094 0.000 1.355 258 I CB -0.942 37.152 38.000 0.156 0.000 1.137 258 I HN 0.150 nan 8.210 nan 0.000 0.435 259 I N 4.575 125.190 120.570 0.075 0.000 2.880 259 I HA -0.068 4.106 4.170 0.007 0.000 0.296 259 I C -0.268 175.573 176.117 -0.459 0.000 1.220 259 I CA 0.659 61.881 61.300 -0.131 0.000 1.435 259 I CB 0.096 38.098 38.000 0.003 0.000 1.339 259 I HN 0.719 nan 8.210 nan 0.000 0.583 260 N N 4.585 122.816 118.700 -0.782 0.000 3.261 260 N HA 0.081 4.825 4.740 0.007 0.000 0.248 260 N C -0.099 174.996 175.510 -0.692 0.000 1.498 260 N CA -0.743 51.783 53.050 -0.873 0.000 0.884 260 N CB 0.039 38.325 38.487 -0.336 0.000 1.428 260 N HN 0.369 nan 8.380 nan 0.000 0.517 261 F N 0.641 120.412 119.950 -0.297 0.000 2.065 261 F HA -0.032 4.499 4.527 0.006 0.000 0.298 261 F C 1.890 177.606 175.800 -0.140 0.000 1.112 261 F CA 2.053 60.075 58.000 0.037 0.000 1.212 261 F CB -0.473 38.606 39.000 0.131 0.000 0.975 261 F HN 0.717 nan 8.300 nan 0.000 0.476 262 E N 0.140 120.146 120.200 -0.322 0.000 2.035 262 E HA -0.277 4.077 4.350 0.007 0.000 0.204 262 E C 2.268 178.548 176.600 -0.534 0.000 1.025 262 E CA 1.854 57.988 56.400 -0.442 0.000 0.835 262 E CB -0.136 29.408 29.700 -0.259 0.000 0.764 262 E HN 0.264 nan 8.360 nan 0.000 0.457 263 K N 0.499 120.523 120.400 -0.626 0.000 2.001 263 K HA -0.198 4.127 4.320 0.007 0.000 0.214 263 K C 2.267 178.039 176.600 -1.380 0.000 1.050 263 K CA 0.813 56.429 56.287 -1.119 0.000 0.934 263 K CB -0.889 30.805 32.500 -1.344 0.000 0.718 263 K HN 0.110 nan 8.250 nan 0.000 0.443 264 L N 1.780 122.453 121.223 -0.916 0.000 2.043 264 L HA -0.188 4.156 4.340 0.007 0.000 0.212 264 L C 2.111 178.837 176.870 -0.241 0.000 1.075 264 L CA 2.005 56.609 54.840 -0.393 0.000 0.752 264 L CB -1.078 40.981 42.059 0.001 0.000 0.891 264 L HN 0.230 nan 8.230 nan 0.000 0.432 265 T N -1.217 113.131 114.554 -0.342 0.000 2.833 265 T HA -0.218 4.136 4.350 0.007 0.000 0.269 265 T C 1.773 176.340 174.700 -0.221 0.000 1.054 265 T CA 1.550 63.470 62.100 -0.300 0.000 1.135 265 T CB -0.188 68.327 68.868 -0.588 0.000 0.869 265 T HN 0.475 nan 8.240 nan 0.000 0.466 266 E N -0.483 119.524 120.200 -0.321 0.000 2.107 266 E HA -0.096 4.259 4.350 0.007 0.000 0.191 266 E C 1.551 178.175 176.600 0.041 0.000 0.982 266 E CA 0.784 57.071 56.400 -0.188 0.000 0.809 266 E CB 0.067 29.599 29.700 -0.279 0.000 0.756 266 E HN 0.568 nan 8.360 nan 0.000 0.459 267 W N 0.184 121.479 121.300 -0.007 0.000 2.800 267 W HA 0.080 4.745 4.660 0.008 0.000 0.249 267 W C 1.080 177.616 176.519 0.029 0.000 1.294 267 W CA 0.463 57.819 57.345 0.018 0.000 1.402 267 W CB -0.344 29.137 29.460 0.036 0.000 1.126 267 W HN -0.014 nan 8.180 nan 0.000 0.652 268 T N -0.771 113.906 114.554 0.206 0.000 3.248 268 T HA 0.110 4.465 4.350 0.007 0.000 0.271 268 T C 0.796 175.549 174.700 0.088 0.000 1.005 268 T CA 0.038 62.225 62.100 0.145 0.000 0.902 268 T CB 0.473 69.423 68.868 0.137 0.000 1.102 268 T HN -0.160 nan 8.240 nan 0.000 0.548 269 S N 0.414 116.161 115.700 0.079 0.000 2.640 269 S HA 0.277 4.752 4.470 0.007 0.000 0.262 269 S C 1.696 176.325 174.600 0.048 0.000 1.232 269 S CA -0.487 57.742 58.200 0.048 0.000 0.988 269 S CB 0.726 63.948 63.200 0.037 0.000 1.034 269 S HN 0.294 nan 8.310 nan 0.000 0.569 270 S N 2.223 117.943 115.700 0.034 0.000 2.329 270 S HA -0.096 4.378 4.470 0.007 0.000 0.215 270 S C 1.639 176.258 174.600 0.032 0.000 1.031 270 S CA 1.018 59.236 58.200 0.030 0.000 0.985 270 S CB -0.712 62.501 63.200 0.021 0.000 0.917 270 S HN 0.876 nan 8.310 nan 0.000 0.441 271 N N 1.951 120.669 118.700 0.030 0.000 2.666 271 N HA -0.050 4.694 4.740 0.007 0.000 0.194 271 N C 1.054 176.588 175.510 0.040 0.000 1.220 271 N CA 0.518 53.586 53.050 0.030 0.000 0.928 271 N CB -0.222 38.281 38.487 0.026 0.000 0.997 271 N HN 0.328 nan 8.380 nan 0.000 0.447 272 V N -0.204 119.741 119.914 0.052 0.000 2.911 272 V HA 0.215 4.339 4.120 0.007 0.000 0.237 272 V C 1.200 177.330 176.094 0.058 0.000 1.156 272 V CA 0.523 62.862 62.300 0.066 0.000 1.180 272 V CB 0.068 31.954 31.823 0.105 0.000 0.932 272 V HN 0.143 nan 8.190 nan 0.000 0.483 273 M N 1.718 121.353 119.600 0.058 0.000 2.318 273 M HA 0.477 4.962 4.480 0.007 0.000 0.347 273 M C -0.494 175.827 176.300 0.035 0.000 1.175 273 M CA 0.101 55.431 55.300 0.050 0.000 1.075 273 M CB 1.399 34.033 32.600 0.056 0.000 1.614 273 M HN 0.468 nan 8.290 nan 0.000 0.456 274 E N 1.347 121.565 120.200 0.029 0.000 2.372 274 E HA 0.338 4.692 4.350 0.007 0.000 0.279 274 E C -1.607 175.002 176.600 0.015 0.000 0.946 274 E CA -0.979 55.432 56.400 0.019 0.000 0.769 274 E CB 1.886 31.596 29.700 0.017 0.000 1.230 274 E HN 0.677 nan 8.360 nan 0.000 0.442 275 E N 2.219 122.421 120.200 0.003 0.000 2.360 275 E HA 0.205 4.559 4.350 0.007 0.000 0.269 275 E C -0.873 175.720 176.600 -0.011 0.000 1.022 275 E CA -0.044 56.350 56.400 -0.009 0.000 0.887 275 E CB 0.723 30.404 29.700 -0.031 0.000 0.990 275 E HN 0.423 nan 8.360 nan 0.000 0.426 276 R N 3.092 123.585 120.500 -0.011 0.000 2.604 276 R HA 0.213 4.557 4.340 0.007 0.000 0.270 276 R C -1.116 175.171 176.300 -0.023 0.000 1.052 276 R CA -0.936 55.159 56.100 -0.008 0.000 0.902 276 R CB 1.460 31.771 30.300 0.018 0.000 1.233 276 R HN 0.407 nan 8.270 nan 0.000 0.455 277 K N 4.195 124.574 120.400 -0.035 0.000 2.339 277 K HA 0.385 4.709 4.320 0.007 0.000 0.286 277 K C -0.430 176.170 176.600 -0.000 0.000 1.050 277 K CA -0.133 56.121 56.287 -0.055 0.000 0.956 277 K CB 0.418 32.883 32.500 -0.059 0.000 0.990 277 K HN 0.605 nan 8.250 nan 0.000 0.475 278 I N -0.159 120.425 120.570 0.024 0.000 3.006 278 I HA 0.419 4.594 4.170 0.007 0.000 0.306 278 I C -1.420 174.749 176.117 0.087 0.000 1.250 278 I CA -1.262 60.087 61.300 0.083 0.000 0.996 278 I CB 2.041 40.116 38.000 0.125 0.000 1.261 278 I HN 0.397 nan 8.210 nan 0.000 0.442 279 K N 2.562 123.042 120.400 0.133 0.000 2.218 279 K HA 0.660 4.984 4.320 0.007 0.000 0.276 279 K C -1.214 175.466 176.600 0.133 0.000 1.022 279 K CA -0.631 55.743 56.287 0.145 0.000 0.946 279 K CB 1.988 34.698 32.500 0.349 0.000 1.000 279 K HN 0.440 nan 8.250 nan 0.000 0.468 280 V N 4.095 123.971 119.914 -0.062 0.000 2.525 280 V HA 0.274 4.398 4.120 0.007 0.000 0.299 280 V C -1.530 174.567 176.094 0.005 0.000 1.034 280 V CA -0.933 61.380 62.300 0.022 0.000 0.863 280 V CB 0.989 32.728 31.823 -0.140 0.000 0.999 280 V HN 0.595 nan 8.190 nan 0.000 0.423 281 Y N 5.366 125.810 120.300 0.240 0.000 2.328 281 Y HA 0.792 5.346 4.550 0.007 0.000 0.336 281 Y C -0.377 175.538 175.900 0.025 0.000 0.960 281 Y CA -0.858 57.343 58.100 0.169 0.000 1.134 281 Y CB 1.890 40.425 38.460 0.126 0.000 1.166 281 Y HN 0.532 nan 8.280 nan 0.000 0.464 282 L N 7.122 128.358 121.223 0.021 0.000 2.438 282 L HA 0.701 5.046 4.340 0.007 0.000 0.270 282 L C -2.811 173.977 176.870 -0.136 0.000 0.972 282 L CA -2.302 52.462 54.840 -0.127 0.000 0.831 282 L CB 2.394 44.293 42.059 -0.268 0.000 1.273 282 L HN 0.262 nan 8.230 nan 0.000 0.405 283 P HA 0.242 nan 4.420 nan 0.000 0.276 283 P C -0.995 176.266 177.300 -0.064 0.000 1.244 283 P CA -0.501 62.603 63.100 0.007 0.000 0.801 283 P CB 0.847 32.625 31.700 0.130 0.000 1.006 284 R N 1.613 122.069 120.500 -0.072 0.000 2.491 284 R HA 0.380 4.724 4.340 0.007 0.000 0.283 284 R C 0.325 176.576 176.300 -0.081 0.000 1.072 284 R CA 0.174 56.227 56.100 -0.078 0.000 1.048 284 R CB 0.041 30.305 30.300 -0.060 0.000 0.983 284 R HN 0.530 nan 8.270 nan 0.000 0.450 285 M N 1.908 121.448 119.600 -0.101 0.000 2.530 285 M HA 0.392 4.876 4.480 0.007 0.000 0.307 285 M C -0.632 175.564 176.300 -0.174 0.000 1.161 285 M CA -0.630 54.584 55.300 -0.143 0.000 0.903 285 M CB 2.571 35.066 32.600 -0.175 0.000 1.711 285 M HN 0.314 nan 8.290 nan 0.000 0.451 286 K N 3.072 123.352 120.400 -0.200 0.000 2.716 286 K HA 0.595 4.919 4.320 0.007 0.000 0.249 286 K C -1.941 174.488 176.600 -0.286 0.000 1.004 286 K CA -0.100 56.034 56.287 -0.255 0.000 0.968 286 K CB 1.255 33.657 32.500 -0.163 0.000 1.214 286 K HN 0.761 nan 8.250 nan 0.000 0.476 287 M N 2.199 121.557 119.600 -0.404 0.000 2.598 287 M HA 0.405 4.890 4.480 0.007 0.000 0.317 287 M C -0.984 175.119 176.300 -0.329 0.000 1.179 287 M CA -0.703 54.415 55.300 -0.304 0.000 0.936 287 M CB 2.288 34.741 32.600 -0.246 0.000 1.713 287 M HN 0.519 nan 8.290 nan 0.000 0.460 288 E N 1.675 121.801 120.200 -0.124 0.000 2.334 288 E HA 0.248 4.602 4.350 0.007 0.000 0.280 288 E C -1.761 174.829 176.600 -0.016 0.000 0.899 288 E CA -0.334 56.050 56.400 -0.027 0.000 0.813 288 E CB 1.426 31.151 29.700 0.041 0.000 1.318 288 E HN 0.493 nan 8.360 nan 0.000 0.399 289 E N 2.738 122.930 120.200 -0.014 0.000 2.343 289 E HA 0.469 4.823 4.350 0.007 0.000 0.270 289 E C -1.181 175.192 176.600 -0.380 0.000 0.895 289 E CA -0.822 55.450 56.400 -0.215 0.000 0.767 289 E CB 2.397 31.983 29.700 -0.191 0.000 1.248 289 E HN 0.341 nan 8.360 nan 0.000 0.440 290 K N 1.609 121.643 120.400 -0.610 0.000 2.482 290 K HA 0.483 4.807 4.320 0.007 0.000 0.251 290 K C -1.649 174.562 176.600 -0.650 0.000 0.936 290 K CA -0.524 55.485 56.287 -0.464 0.000 0.791 290 K CB 1.059 33.441 32.500 -0.197 0.000 1.213 290 K HN 0.364 nan 8.250 nan 0.000 0.428 291 Y N 1.075 121.397 120.300 0.037 0.000 2.499 291 Y HA 0.301 4.856 4.550 0.007 0.000 0.347 291 Y C 0.074 176.020 175.900 0.077 0.000 0.987 291 Y CA -1.176 56.960 58.100 0.060 0.000 1.044 291 Y CB 1.629 40.124 38.460 0.060 0.000 1.245 291 Y HN 0.505 nan 8.280 nan 0.000 0.461 292 N N 2.995 121.823 118.700 0.214 0.000 2.420 292 N HA 0.153 4.898 4.740 0.007 0.000 0.249 292 N C 0.129 175.704 175.510 0.109 0.000 1.033 292 N CA 0.131 53.254 53.050 0.120 0.000 0.944 292 N CB 0.790 39.309 38.487 0.054 0.000 1.113 292 N HN 0.872 nan 8.380 nan 0.000 0.502 293 L N 2.394 123.691 121.223 0.125 0.000 2.291 293 L HA -0.078 4.266 4.340 0.007 0.000 0.214 293 L C 1.878 178.763 176.870 0.024 0.000 1.120 293 L CA 0.693 55.593 54.840 0.101 0.000 0.799 293 L CB -0.317 41.838 42.059 0.161 0.000 0.925 293 L HN 0.510 nan 8.230 nan 0.000 0.446 294 T N -0.402 114.125 114.554 -0.046 0.000 2.635 294 T HA -0.244 4.111 4.350 0.007 0.000 0.267 294 T C 2.126 176.584 174.700 -0.403 0.000 1.040 294 T CA 1.993 63.888 62.100 -0.342 0.000 1.156 294 T CB -0.397 68.276 68.868 -0.326 0.000 0.863 294 T HN 0.561 nan 8.240 nan 0.000 0.430 295 S N 1.449 117.004 115.700 -0.242 0.000 2.368 295 S HA -0.091 4.383 4.470 0.007 0.000 0.224 295 S C 2.206 176.711 174.600 -0.158 0.000 1.029 295 S CA 1.097 59.167 58.200 -0.217 0.000 0.988 295 S CB -1.054 62.019 63.200 -0.211 0.000 0.838 295 S HN 0.307 nan 8.310 nan 0.000 0.462 296 V N 2.778 122.624 119.914 -0.113 0.000 2.231 296 V HA -0.190 3.934 4.120 0.007 0.000 0.248 296 V C 2.640 178.704 176.094 -0.050 0.000 1.054 296 V CA 2.183 64.438 62.300 -0.075 0.000 1.015 296 V CB -0.987 30.792 31.823 -0.073 0.000 0.638 296 V HN 0.495 nan 8.190 nan 0.000 0.444 297 L N -1.502 119.714 121.223 -0.011 0.000 2.141 297 L HA -0.180 4.164 4.340 0.007 0.000 0.209 297 L C 2.460 179.363 176.870 0.055 0.000 1.094 297 L CA 1.530 56.416 54.840 0.077 0.000 0.763 297 L CB -0.458 41.739 42.059 0.230 0.000 0.908 297 L HN 0.351 nan 8.230 nan 0.000 0.437 298 M N -0.254 119.306 119.600 -0.068 0.000 2.099 298 M HA -0.164 4.320 4.480 0.007 0.000 0.262 298 M C 2.442 178.723 176.300 -0.031 0.000 1.067 298 M CA 1.888 57.141 55.300 -0.078 0.000 1.124 298 M CB -0.112 32.349 32.600 -0.230 0.000 1.353 298 M HN 0.279 nan 8.290 nan 0.000 0.410 299 A N 0.110 122.904 122.820 -0.044 0.000 1.940 299 A HA -0.197 4.127 4.320 0.007 0.000 0.219 299 A C 1.997 179.575 177.584 -0.009 0.000 1.176 299 A CA 1.768 53.794 52.037 -0.019 0.000 0.631 299 A CB -0.740 18.257 19.000 -0.006 0.000 0.814 299 A HN 0.598 nan 8.150 nan 0.000 0.446 300 M N -1.575 118.021 119.600 -0.007 0.000 2.630 300 M HA 0.100 4.584 4.480 0.007 0.000 0.254 300 M C 1.462 177.773 176.300 0.018 0.000 1.092 300 M CA 1.015 56.314 55.300 -0.001 0.000 1.087 300 M CB 0.050 32.649 32.600 -0.002 0.000 1.453 300 M HN 0.666 nan 8.290 nan 0.000 0.509 301 G N 0.861 109.680 108.800 0.030 0.000 2.229 301 G HA2 -0.167 3.797 3.960 0.007 0.000 0.189 301 G HA3 -0.167 3.797 3.960 0.007 0.000 0.189 301 G C 0.118 175.059 174.900 0.068 0.000 1.000 301 G CA -0.692 44.432 45.100 0.039 0.000 0.663 301 G HN 0.390 nan 8.290 nan 0.000 0.493 302 I N 3.297 123.929 120.570 0.104 0.000 2.278 302 I HA 0.295 4.469 4.170 0.007 0.000 0.296 302 I C 1.709 177.979 176.117 0.254 0.000 1.121 302 I CA 0.653 62.047 61.300 0.157 0.000 1.267 302 I CB 0.961 39.072 38.000 0.185 0.000 1.447 302 I HN 0.291 nan 8.210 nan 0.000 0.509 303 T N -0.968 113.700 114.554 0.190 0.000 3.026 303 T HA 0.028 4.382 4.350 0.007 0.000 0.245 303 T C 1.272 176.101 174.700 0.215 0.000 1.004 303 T CA -0.014 62.223 62.100 0.229 0.000 1.069 303 T CB 0.083 69.022 68.868 0.118 0.000 1.005 303 T HN 0.304 nan 8.240 nan 0.000 0.472 304 D N 2.486 122.953 120.400 0.111 0.000 2.149 304 D HA -0.100 4.544 4.640 0.007 0.000 0.198 304 D C 2.388 178.689 176.300 0.001 0.000 0.990 304 D CA 1.592 55.626 54.000 0.057 0.000 0.839 304 D CB -0.389 40.430 40.800 0.031 0.000 0.948 304 D HN 0.508 nan 8.370 nan 0.000 0.460 305 V N -1.641 118.218 119.914 -0.091 0.000 2.867 305 V HA -0.159 3.965 4.120 0.007 0.000 0.260 305 V C 1.733 177.594 176.094 -0.389 0.000 1.099 305 V CA 1.265 63.392 62.300 -0.288 0.000 1.122 305 V CB -1.030 30.507 31.823 -0.477 0.000 0.708 305 V HN -0.041 nan 8.190 nan 0.000 0.490 306 F N 1.581 121.535 119.950 0.007 0.000 2.749 306 F HA 0.362 4.893 4.527 0.007 0.000 0.300 306 F C 1.670 177.468 175.800 -0.003 0.000 1.103 306 F CA 0.373 58.373 58.000 0.000 0.000 1.342 306 F CB -0.137 38.864 39.000 0.001 0.000 1.098 306 F HN 0.300 nan 8.300 nan 0.000 0.586 307 S N -1.336 114.447 115.700 0.138 0.000 2.707 307 S HA 0.185 4.659 4.470 0.007 0.000 0.276 307 S C 1.438 176.063 174.600 0.041 0.000 1.179 307 S CA -0.009 58.242 58.200 0.085 0.000 0.992 307 S CB 1.414 64.656 63.200 0.069 0.000 1.030 307 S HN 0.033 nan 8.310 nan 0.000 0.554 308 S N 0.216 115.935 115.700 0.032 0.000 2.481 308 S HA -0.046 4.428 4.470 0.007 0.000 0.231 308 S C 1.365 175.971 174.600 0.010 0.000 0.996 308 S CA 0.882 59.093 58.200 0.018 0.000 0.942 308 S CB -0.955 62.255 63.200 0.016 0.000 0.768 308 S HN 0.946 nan 8.310 nan 0.000 0.520 309 S N 0.716 116.424 115.700 0.013 0.000 2.618 309 S HA 0.668 5.143 4.470 0.007 0.000 0.242 309 S C 0.338 174.939 174.600 0.000 0.000 0.972 309 S CA -0.191 58.013 58.200 0.007 0.000 1.004 309 S CB 0.133 63.340 63.200 0.012 0.000 0.778 309 S HN 0.558 nan 8.310 nan 0.000 0.459 310 A N 1.831 124.647 122.820 -0.007 0.000 2.371 310 A HA 0.473 4.797 4.320 0.007 0.000 0.257 310 A C 0.236 177.801 177.584 -0.031 0.000 1.089 310 A CA -0.620 51.402 52.037 -0.026 0.000 0.794 310 A CB 0.099 19.070 19.000 -0.048 0.000 1.029 310 A HN 0.661 nan 8.150 nan 0.000 0.488 311 N N 2.054 120.731 118.700 -0.038 0.000 2.626 311 N HA 0.450 5.194 4.740 0.007 0.000 0.249 311 N C -0.952 174.522 175.510 -0.059 0.000 1.021 311 N CA -0.335 52.690 53.050 -0.041 0.000 0.886 311 N CB 0.346 38.814 38.487 -0.031 0.000 1.149 311 N HN 0.583 nan 8.380 nan 0.000 0.517 312 L N 3.030 124.211 121.223 -0.069 0.000 3.141 312 L HA 0.180 4.524 4.340 0.007 0.000 0.263 312 L C 1.626 178.437 176.870 -0.100 0.000 1.312 312 L CA -0.169 54.612 54.840 -0.097 0.000 1.012 312 L CB 0.356 42.346 42.059 -0.116 0.000 1.408 312 L HN 0.516 nan 8.230 nan 0.000 0.559 313 S N -1.405 114.252 115.700 -0.072 0.000 2.500 313 S HA -0.097 4.378 4.470 0.007 0.000 0.239 313 S C 1.853 176.410 174.600 -0.072 0.000 0.989 313 S CA 0.862 59.025 58.200 -0.061 0.000 0.951 313 S CB -0.231 62.943 63.200 -0.043 0.000 0.759 313 S HN 0.523 nan 8.310 nan 0.000 0.523 314 G N 0.934 109.680 108.800 -0.089 0.000 2.744 314 G HA2 0.227 4.192 3.960 0.007 0.000 0.211 314 G HA3 0.227 4.192 3.960 0.007 0.000 0.211 314 G C 1.181 175.983 174.900 -0.164 0.000 1.143 314 G CA 0.294 45.350 45.100 -0.073 0.000 0.788 314 G HN 0.596 nan 8.290 nan 0.000 0.534 315 I N -0.901 119.491 120.570 -0.296 0.000 3.339 315 I HA 0.192 4.367 4.170 0.007 0.000 0.285 315 I C 0.745 176.735 176.117 -0.211 0.000 1.201 315 I CA 0.344 61.317 61.300 -0.544 0.000 1.434 315 I CB 0.680 38.313 38.000 -0.612 0.000 1.152 315 I HN 0.144 nan 8.210 nan 0.000 0.443 316 S N -1.036 114.602 115.700 -0.105 0.000 2.548 316 S HA 0.307 4.782 4.470 0.007 0.000 0.278 316 S C 0.086 174.664 174.600 -0.036 0.000 1.150 316 S CA -0.509 57.674 58.200 -0.029 0.000 0.907 316 S CB 1.680 64.928 63.200 0.079 0.000 1.108 316 S HN 0.019 nan 8.310 nan 0.000 0.459 317 S N 2.531 118.205 115.700 -0.044 0.000 2.517 317 S HA 0.227 4.701 4.470 0.007 0.000 0.214 317 S C 1.822 176.392 174.600 -0.051 0.000 0.991 317 S CA 0.435 58.609 58.200 -0.042 0.000 0.906 317 S CB 0.233 63.410 63.200 -0.038 0.000 0.789 317 S HN 0.846 nan 8.310 nan 0.000 0.513 318 A N 1.330 124.102 122.820 -0.080 0.000 1.970 318 A HA 0.151 4.475 4.320 0.007 0.000 0.216 318 A C 0.786 178.324 177.584 -0.076 0.000 1.170 318 A CA 0.727 52.701 52.037 -0.105 0.000 0.645 318 A CB 0.142 19.026 19.000 -0.193 0.000 0.816 318 A HN 0.428 nan 8.150 nan 0.000 0.447 319 E N -1.242 118.937 120.200 -0.035 0.000 2.393 319 E HA 0.406 4.760 4.350 0.007 0.000 0.273 319 E C -1.282 175.340 176.600 0.037 0.000 0.918 319 E CA -0.629 55.784 56.400 0.023 0.000 0.773 319 E CB 1.911 31.672 29.700 0.101 0.000 1.275 319 E HN 0.084 nan 8.360 nan 0.000 0.451 320 S N 1.810 117.526 115.700 0.027 0.000 2.474 320 S HA 0.412 4.886 4.470 0.007 0.000 0.276 320 S C -0.666 173.943 174.600 0.015 0.000 1.227 320 S CA -0.322 57.885 58.200 0.012 0.000 1.050 320 S CB -0.163 63.040 63.200 0.005 0.000 0.939 320 S HN 0.305 nan 8.310 nan 0.000 0.490 321 L N 4.601 125.822 121.223 -0.005 0.000 2.333 321 L HA 0.751 5.096 4.340 0.007 0.000 0.263 321 L C -0.475 176.364 176.870 -0.052 0.000 1.014 321 L CA -0.968 53.855 54.840 -0.027 0.000 0.820 321 L CB 2.203 44.239 42.059 -0.038 0.000 1.352 321 L HN 0.702 nan 8.230 nan 0.000 0.421 322 K N 0.182 120.542 120.400 -0.065 0.000 2.548 322 K HA 0.595 4.919 4.320 0.007 0.000 0.282 322 K C -1.396 175.147 176.600 -0.095 0.000 1.006 322 K CA -0.875 55.364 56.287 -0.081 0.000 0.892 322 K CB 1.744 34.220 32.500 -0.040 0.000 1.499 322 K HN 0.367 nan 8.250 nan 0.000 0.433 323 I N 2.278 122.759 120.570 -0.149 0.000 2.396 323 I HA -0.003 4.171 4.170 0.007 0.000 0.289 323 I C 1.111 177.260 176.117 0.053 0.000 1.056 323 I CA -0.122 61.106 61.300 -0.120 0.000 1.365 323 I CB 1.558 39.359 38.000 -0.331 0.000 1.407 323 I HN 0.898 nan 8.210 nan 0.000 0.509 324 S N 5.201 120.928 115.700 0.045 0.000 2.371 324 S HA -0.021 4.454 4.470 0.007 0.000 0.221 324 S C 0.526 175.201 174.600 0.125 0.000 1.036 324 S CA 0.736 58.976 58.200 0.067 0.000 0.965 324 S CB 0.231 63.423 63.200 -0.013 0.000 0.845 324 S HN 0.769 nan 8.310 nan 0.000 0.475 325 Q N -0.287 119.586 119.800 0.122 0.000 2.534 325 Q HA 0.697 5.042 4.340 0.007 0.000 0.290 325 Q C -1.856 174.241 176.000 0.161 0.000 0.991 325 Q CA -0.896 54.988 55.803 0.135 0.000 0.783 325 Q CB 1.228 30.006 28.738 0.066 0.000 1.470 325 Q HN 0.258 nan 8.270 nan 0.000 0.406 326 A N 1.007 123.931 122.820 0.172 0.000 2.486 326 A HA 0.807 5.131 4.320 0.007 0.000 0.300 326 A C -1.384 176.294 177.584 0.156 0.000 1.048 326 A CA -0.497 51.647 52.037 0.178 0.000 0.696 326 A CB 2.098 21.245 19.000 0.244 0.000 1.278 326 A HN 0.486 nan 8.150 nan 0.000 0.405 327 V N 1.483 121.500 119.914 0.171 0.000 3.049 327 V HA 0.637 4.761 4.120 0.007 0.000 0.309 327 V C -1.382 174.878 176.094 0.278 0.000 1.148 327 V CA -0.474 61.939 62.300 0.189 0.000 0.990 327 V CB 2.487 34.391 31.823 0.134 0.000 1.039 327 V HN 1.133 nan 8.190 nan 0.000 0.430 328 H N 1.941 121.115 119.070 0.173 0.000 2.966 328 H HA 0.824 5.385 4.556 0.007 0.000 0.347 328 H C -0.710 174.736 175.328 0.197 0.000 1.048 328 H CA 0.291 56.465 56.048 0.209 0.000 1.295 328 H CB 1.643 31.561 29.762 0.260 0.000 1.744 328 H HN 0.993 nan 8.280 nan 0.000 0.513 329 A N 3.432 126.109 122.820 -0.239 0.000 2.401 329 A HA 0.969 5.293 4.320 0.007 0.000 0.310 329 A C -1.205 176.232 177.584 -0.245 0.000 1.075 329 A CA -0.107 51.803 52.037 -0.211 0.000 0.746 329 A CB 1.269 20.238 19.000 -0.052 0.000 1.277 329 A HN 1.078 nan 8.150 nan 0.000 0.425 330 A N 0.713 123.500 122.820 -0.055 0.000 2.574 330 A HA 0.722 5.047 4.320 0.007 0.000 0.297 330 A C -1.273 176.484 177.584 0.289 0.000 1.062 330 A CA -0.357 51.786 52.037 0.178 0.000 0.686 330 A CB 1.085 20.257 19.000 0.288 0.000 1.285 330 A HN 1.565 nan 8.150 nan 0.000 0.403 331 H N 0.365 119.538 119.070 0.172 0.000 2.759 331 H HA 0.767 5.327 4.556 0.007 0.000 0.354 331 H C -0.625 174.649 175.328 -0.089 0.000 1.074 331 H CA 0.287 56.347 56.048 0.021 0.000 1.226 331 H CB 1.655 31.412 29.762 -0.010 0.000 1.648 331 H HN 1.159 nan 8.280 nan 0.000 0.529 332 A N 4.257 126.691 122.820 -0.642 0.000 2.414 332 A HA 0.583 4.908 4.320 0.007 0.000 0.306 332 A C -1.155 176.120 177.584 -0.514 0.000 1.054 332 A CA -0.759 50.920 52.037 -0.597 0.000 0.724 332 A CB 1.662 19.954 19.000 -1.181 0.000 1.267 332 A HN 0.802 nan 8.150 nan 0.000 0.418 333 E N 1.228 121.272 120.200 -0.260 0.000 2.263 333 E HA 0.514 4.868 4.350 0.007 0.000 0.268 333 E C -1.590 174.942 176.600 -0.114 0.000 0.884 333 E CA -0.276 56.022 56.400 -0.170 0.000 0.766 333 E CB 2.195 31.864 29.700 -0.053 0.000 1.196 333 E HN 0.578 nan 8.360 nan 0.000 0.416 334 I N 3.764 124.273 120.570 -0.101 0.000 2.439 334 I HA 0.272 4.446 4.170 0.007 0.000 0.283 334 I C -0.390 175.736 176.117 0.016 0.000 1.023 334 I CA -0.584 60.701 61.300 -0.024 0.000 1.100 334 I CB 1.054 39.039 38.000 -0.025 0.000 1.238 334 I HN 0.534 nan 8.210 nan 0.000 0.445 335 N N 3.142 121.883 118.700 0.068 0.000 3.294 335 N HA 0.365 5.109 4.740 0.007 0.000 0.355 335 N C 0.314 175.965 175.510 0.235 0.000 1.497 335 N CA -0.769 52.329 53.050 0.079 0.000 0.707 335 N CB 0.593 39.103 38.487 0.037 0.000 1.732 335 N HN 0.221 nan 8.380 nan 0.000 0.640 336 E N -0.594 119.714 120.200 0.181 0.000 2.110 336 E HA -0.039 4.315 4.350 0.007 0.000 0.193 336 E C 1.531 178.433 176.600 0.502 0.000 0.988 336 E CA 1.844 58.444 56.400 0.334 0.000 0.804 336 E CB -0.348 29.483 29.700 0.217 0.000 0.745 336 E HN 0.600 nan 8.360 nan 0.000 0.458 337 A N -0.282 122.710 122.820 0.288 0.000 2.021 337 A HA 0.452 4.776 4.320 0.007 0.000 0.216 337 A C 1.237 178.848 177.584 0.046 0.000 1.163 337 A CA 1.205 53.368 52.037 0.209 0.000 0.676 337 A CB 0.112 19.165 19.000 0.089 0.000 0.818 337 A HN 0.320 nan 8.150 nan 0.000 0.453 338 G N -2.105 106.553 108.800 -0.236 0.000 2.404 338 G HA2 0.430 4.394 3.960 0.007 0.000 0.253 338 G HA3 0.430 4.394 3.960 0.007 0.000 0.253 338 G C -0.491 174.057 174.900 -0.586 0.000 1.253 338 G CA 0.293 44.813 45.100 -0.968 0.000 0.917 338 G HN 0.971 nan 8.290 nan 0.000 0.480 339 T N -1.184 113.117 114.554 -0.421 0.000 2.893 339 T HA 0.755 5.110 4.350 0.007 0.000 0.291 339 T C -1.104 173.528 174.700 -0.112 0.000 1.028 339 T CA -0.305 61.706 62.100 -0.149 0.000 0.995 339 T CB 2.380 71.272 68.868 0.039 0.000 1.051 339 T HN 0.511 nan 8.240 nan 0.000 0.470 340 E N 1.833 121.992 120.200 -0.067 0.000 2.210 340 E HA 0.641 4.996 4.350 0.007 0.000 0.266 340 E C -1.336 175.271 176.600 0.012 0.000 0.883 340 E CA -0.972 55.396 56.400 -0.054 0.000 0.761 340 E CB 2.324 31.998 29.700 -0.043 0.000 1.156 340 E HN 0.536 nan 8.360 nan 0.000 0.412 341 V N 3.256 123.214 119.914 0.073 0.000 2.733 341 V HA 0.417 4.541 4.120 0.007 0.000 0.306 341 V C -0.497 175.681 176.094 0.142 0.000 1.084 341 V CA -0.878 61.450 62.300 0.048 0.000 0.905 341 V CB 1.859 33.507 31.823 -0.291 0.000 1.010 341 V HN 0.521 nan 8.190 nan 0.000 0.424 342 V N 1.246 121.261 119.914 0.168 0.000 2.914 342 V HA 1.157 5.281 4.120 0.007 0.000 0.314 342 V C -0.001 176.217 176.094 0.207 0.000 1.084 342 V CA -0.047 62.342 62.300 0.148 0.000 0.963 342 V CB 1.681 33.535 31.823 0.053 0.000 1.025 342 V HN 1.325 nan 8.190 nan 0.000 0.432 343 G N 0.495 109.408 108.800 0.187 0.000 2.495 343 G HA2 0.664 4.628 3.960 0.007 0.000 0.294 343 G HA3 0.664 4.628 3.960 0.007 0.000 0.294 343 G C -1.363 173.658 174.900 0.202 0.000 1.397 343 G CA -0.018 45.208 45.100 0.211 0.000 0.790 343 G HN 1.528 nan 8.290 nan 0.000 0.486 344 S N -1.461 114.381 115.700 0.238 0.000 2.562 344 S HA 0.765 5.239 4.470 0.007 0.000 0.274 344 S C -0.688 174.152 174.600 0.401 0.000 1.160 344 S CA 0.341 58.700 58.200 0.266 0.000 0.933 344 S CB 1.199 64.508 63.200 0.182 0.000 1.100 344 S HN 2.041 nan 8.310 nan 0.000 0.468 345 A N 3.255 126.287 122.820 0.353 0.000 2.342 345 A HA 0.872 5.197 4.320 0.007 0.000 0.323 345 A C -0.602 177.120 177.584 0.230 0.000 1.125 345 A CA -0.462 51.764 52.037 0.314 0.000 0.785 345 A CB 1.407 20.520 19.000 0.189 0.000 1.221 345 A HN 0.693 nan 8.150 nan 0.000 0.463 346 E N 1.141 121.463 120.200 0.205 0.000 2.331 346 E HA 0.695 5.049 4.350 0.007 0.000 0.275 346 E C -1.702 174.981 176.600 0.138 0.000 0.895 346 E CA -0.466 56.035 56.400 0.168 0.000 0.753 346 E CB 2.214 32.014 29.700 0.165 0.000 1.216 346 E HN 1.105 nan 8.360 nan 0.000 0.434 347 A N 2.148 125.034 122.820 0.110 0.000 2.455 347 A HA 0.762 5.086 4.320 0.007 0.000 0.300 347 A C -0.439 177.173 177.584 0.047 0.000 1.040 347 A CA -0.152 51.936 52.037 0.085 0.000 0.697 347 A CB 1.639 20.681 19.000 0.070 0.000 1.265 347 A HN 0.490 nan 8.150 nan 0.000 0.407 348 G N 0.191 109.004 108.800 0.021 0.000 2.379 348 G HA2 0.563 4.527 3.960 0.007 0.000 0.327 348 G HA3 0.563 4.527 3.960 0.007 0.000 0.327 348 G C -0.984 173.871 174.900 -0.075 0.000 1.145 348 G CA -0.450 44.623 45.100 -0.044 0.000 0.905 348 G HN 0.956 nan 8.290 nan 0.000 0.466 349 V N 2.707 122.544 119.914 -0.127 0.000 2.357 349 V HA 0.386 4.510 4.120 0.007 0.000 0.284 349 V C -0.843 175.137 176.094 -0.191 0.000 1.018 349 V CA -0.744 61.472 62.300 -0.140 0.000 0.841 349 V CB 1.363 33.103 31.823 -0.138 0.000 0.991 349 V HN 0.700 nan 8.190 nan 0.000 0.437 350 D N 2.464 122.778 120.400 -0.144 0.000 2.374 350 D HA 0.713 5.357 4.640 0.007 0.000 0.239 350 D C 0.078 176.324 176.300 -0.089 0.000 0.991 350 D CA -0.327 53.588 54.000 -0.142 0.000 0.960 350 D CB 1.755 42.490 40.800 -0.109 0.000 1.284 350 D HN 0.723 nan 8.370 nan 0.000 0.512 351 A N 0.460 123.242 122.820 -0.063 0.000 2.451 351 A HA 0.571 4.895 4.320 0.007 0.000 0.266 351 A C 0.144 177.723 177.584 -0.008 0.000 1.119 351 A CA -0.083 51.948 52.037 -0.009 0.000 0.786 351 A CB -0.274 18.741 19.000 0.025 0.000 1.061 351 A HN 0.540 nan 8.150 nan 0.000 0.503 357 E N 0.098 120.387 120.200 0.148 0.000 2.292 357 E HA 0.381 4.736 4.350 0.007 0.000 0.272 357 E C -1.896 174.847 176.600 0.238 0.000 0.881 357 E CA -0.712 55.813 56.400 0.209 0.000 0.754 357 E CB 1.645 31.453 29.700 0.179 0.000 1.201 357 E HN 0.062 nan 8.360 nan 0.000 0.425 358 F N 5.359 125.387 119.950 0.131 0.000 2.771 358 F HA 0.386 4.917 4.527 0.007 0.000 0.365 358 F C -1.048 174.830 175.800 0.130 0.000 1.169 358 F CA -0.577 57.463 58.000 0.067 0.000 1.093 358 F CB 0.618 39.611 39.000 -0.011 0.000 1.363 358 F HN 0.396 nan 8.300 nan 0.000 0.496 359 R N 4.121 124.595 120.500 -0.043 0.000 2.534 359 R HA 0.859 5.203 4.340 0.007 0.000 0.301 359 R C -1.568 174.581 176.300 -0.252 0.000 0.961 359 R CA -0.921 55.190 56.100 0.020 0.000 0.871 359 R CB 1.825 32.048 30.300 -0.128 0.000 1.170 359 R HN 0.499 nan 8.270 nan 0.000 0.446 360 A N 3.413 126.104 122.820 -0.214 0.000 2.838 360 A HA 0.222 4.546 4.320 0.007 0.000 0.337 360 A C -0.537 176.927 177.584 -0.201 0.000 1.383 360 A CA -0.760 51.051 52.037 -0.377 0.000 0.985 360 A CB -0.029 18.618 19.000 -0.588 0.000 1.157 360 A HN 0.887 nan 8.150 nan 0.000 0.497 361 D N 0.282 120.528 120.400 -0.256 0.000 2.462 361 D HA 0.086 4.731 4.640 0.007 0.000 0.221 361 D C 0.215 176.046 176.300 -0.781 0.000 1.173 361 D CA 0.069 53.843 54.000 -0.376 0.000 0.831 361 D CB -0.119 40.572 40.800 -0.182 0.000 1.001 361 D HN 0.585 nan 8.370 nan 0.000 0.499 362 H N -2.764 115.854 119.070 -0.753 0.000 2.996 362 H HA 0.472 5.032 4.556 0.007 0.000 0.368 362 H C -3.249 172.017 175.328 -0.103 0.000 1.185 362 H CA -2.310 53.379 56.048 -0.599 0.000 1.160 362 H CB 0.319 29.914 29.762 -0.277 0.000 1.820 362 H HN -0.341 nan 8.280 nan 0.000 0.547 363 P HA -0.108 nan 4.420 nan 0.000 0.260 363 P C -0.799 176.602 177.300 0.168 0.000 1.147 363 P CA 1.083 64.310 63.100 0.211 0.000 0.758 363 P CB -0.173 31.643 31.700 0.193 0.000 0.744 364 F N 1.448 121.479 119.950 0.134 0.000 2.664 364 F HA 0.693 5.224 4.527 0.007 0.000 0.317 364 F C -1.452 174.455 175.800 0.179 0.000 1.108 364 F CA -1.566 56.496 58.000 0.104 0.000 0.957 364 F CB 0.920 39.946 39.000 0.043 0.000 1.365 364 F HN -0.067 nan 8.300 nan 0.000 0.475 365 L N 2.059 123.485 121.223 0.337 0.000 2.334 365 L HA 0.720 5.064 4.340 0.007 0.000 0.272 365 L C -0.977 176.108 176.870 0.358 0.000 1.020 365 L CA -0.946 53.987 54.840 0.154 0.000 0.812 365 L CB 1.813 43.906 42.059 0.056 0.000 1.264 365 L HN 0.819 nan 8.230 nan 0.000 0.439 366 F N 0.757 120.634 119.950 -0.122 0.000 2.654 366 F HA 0.742 5.273 4.527 0.007 0.000 0.308 366 F C -0.836 174.853 175.800 -0.184 0.000 1.108 366 F CA -1.527 56.478 58.000 0.009 0.000 0.957 366 F CB 1.114 40.249 39.000 0.225 0.000 1.309 366 F HN 0.632 nan 8.300 nan 0.000 0.446 367 C N 2.580 121.917 119.300 0.061 0.000 3.082 367 C HA 0.862 5.326 4.460 0.007 0.000 0.324 367 C C -1.296 173.858 174.990 0.273 0.000 1.210 367 C CA -0.949 58.097 59.018 0.048 0.000 1.366 367 C CB 0.928 28.801 27.740 0.221 0.000 1.756 367 C HN 1.022 nan 8.230 nan 0.000 0.485 368 I N 3.435 124.171 120.570 0.277 0.000 2.404 368 I HA 0.562 4.736 4.170 0.007 0.000 0.293 368 I C 0.026 176.210 176.117 0.111 0.000 0.992 368 I CA -0.180 61.305 61.300 0.307 0.000 1.149 368 I CB 1.629 39.877 38.000 0.413 0.000 1.315 368 I HN 0.920 nan 8.210 nan 0.000 0.446 369 K N 4.690 125.157 120.400 0.113 0.000 2.444 369 K HA 0.473 4.798 4.320 0.007 0.000 0.252 369 K C -0.937 175.685 176.600 0.037 0.000 0.993 369 K CA -0.915 55.395 56.287 0.038 0.000 0.847 369 K CB 2.017 34.563 32.500 0.077 0.000 1.340 369 K HN 0.488 nan 8.250 nan 0.000 0.446 370 H N 2.924 121.938 119.070 -0.093 0.000 2.652 370 H HA 0.204 4.764 4.556 0.007 0.000 0.298 370 H C 0.702 176.013 175.328 -0.029 0.000 1.076 370 H CA -0.384 55.605 56.048 -0.097 0.000 1.360 370 H CB 0.711 30.382 29.762 -0.151 0.000 1.421 370 H HN 0.722 nan 8.280 nan 0.000 0.464 371 I N 3.989 124.364 120.570 -0.324 0.000 2.087 371 I HA -0.346 3.828 4.170 0.007 0.000 0.240 371 I C 2.451 178.457 176.117 -0.185 0.000 1.054 371 I CA 1.785 62.963 61.300 -0.203 0.000 1.311 371 I CB -0.454 37.453 38.000 -0.155 0.000 1.024 371 I HN 0.618 nan 8.210 nan 0.000 0.402 372 A N 0.110 122.740 122.820 -0.317 0.000 2.119 372 A HA -0.122 4.202 4.320 0.007 0.000 0.217 372 A C 2.168 179.764 177.584 0.021 0.000 1.153 372 A CA 1.936 53.908 52.037 -0.108 0.000 0.692 372 A CB -0.718 18.239 19.000 -0.072 0.000 0.799 372 A HN 0.595 nan 8.150 nan 0.000 0.458 373 T N -5.993 108.626 114.554 0.108 0.000 2.975 373 T HA 0.141 4.496 4.350 0.007 0.000 0.257 373 T C 0.701 175.462 174.700 0.101 0.000 1.003 373 T CA 0.479 62.668 62.100 0.148 0.000 0.932 373 T CB -0.039 68.957 68.868 0.214 0.000 1.087 373 T HN 0.341 nan 8.240 nan 0.000 0.512 374 N N 1.200 119.955 118.700 0.091 0.000 2.828 374 N HA -0.131 4.613 4.740 0.007 0.000 0.248 374 N C 0.200 175.739 175.510 0.047 0.000 1.044 374 N CA 0.839 53.942 53.050 0.088 0.000 0.851 374 N CB -1.538 37.032 38.487 0.139 0.000 1.136 374 N HN 0.873 nan 8.380 nan 0.000 0.572 375 A N 0.637 123.475 122.820 0.029 0.000 2.488 375 A HA 0.408 4.732 4.320 0.007 0.000 0.249 375 A C 0.628 178.158 177.584 -0.089 0.000 1.083 375 A CA 0.015 52.015 52.037 -0.060 0.000 0.768 375 A CB 0.892 19.831 19.000 -0.102 0.000 1.017 375 A HN 0.201 nan 8.150 nan 0.000 0.496 376 V N 5.050 124.879 119.914 -0.142 0.000 2.385 376 V HA 0.298 4.422 4.120 0.007 0.000 0.269 376 V C 0.520 176.453 176.094 -0.267 0.000 1.043 376 V CA -0.265 61.935 62.300 -0.167 0.000 0.906 376 V CB 0.558 32.263 31.823 -0.196 0.000 0.995 376 V HN 0.838 nan 8.190 nan 0.000 0.467 377 L N 7.228 128.230 121.223 -0.369 0.000 2.145 377 L HA 0.436 4.780 4.340 0.007 0.000 0.201 377 L C 0.082 176.413 176.870 -0.898 0.000 1.075 377 L CA 1.328 55.736 54.840 -0.720 0.000 0.773 377 L CB -0.351 41.108 42.059 -1.000 0.000 0.936 377 L HN 0.557 nan 8.230 nan 0.000 0.451 378 F N -2.133 117.726 119.950 -0.152 0.000 2.576 378 F HA 0.559 5.090 4.527 0.008 0.000 0.313 378 F C -0.594 175.050 175.800 -0.260 0.000 1.078 378 F CA -1.250 56.617 58.000 -0.221 0.000 0.921 378 F CB 1.817 40.811 39.000 -0.010 0.000 1.232 378 F HN -0.326 nan 8.300 nan 0.000 0.459 379 F N 0.410 120.028 119.950 -0.553 0.000 2.608 379 F HA 0.822 5.354 4.527 0.007 0.000 0.309 379 F C -0.521 174.793 175.800 -0.809 0.000 1.103 379 F CA -0.539 57.035 58.000 -0.709 0.000 0.954 379 F CB 2.202 40.717 39.000 -0.808 0.000 1.267 379 F HN 0.644 nan 8.300 nan 0.000 0.444 380 G N 3.825 111.744 108.800 -1.467 0.000 2.623 380 G HA2 0.520 4.484 3.960 0.007 0.000 0.290 380 G HA3 0.520 4.484 3.960 0.007 0.000 0.290 380 G C -2.393 172.095 174.900 -0.685 0.000 1.437 380 G CA -1.068 43.559 45.100 -0.788 0.000 0.798 380 G HN 0.729 nan 8.290 nan 0.000 0.488 381 R N -0.494 119.959 120.500 -0.079 0.000 2.513 381 R HA 0.551 4.895 4.340 0.007 0.000 0.301 381 R C -1.482 174.849 176.300 0.052 0.000 0.968 381 R CA -0.522 55.594 56.100 0.026 0.000 0.872 381 R CB 1.486 31.928 30.300 0.236 0.000 1.177 381 R HN 0.628 nan 8.270 nan 0.000 0.444 382 C N 6.478 125.669 119.300 -0.181 0.000 2.271 382 C HA 0.401 4.866 4.460 0.007 0.000 0.323 382 C C 1.363 176.208 174.990 -0.242 0.000 1.245 382 C CA -0.468 58.359 59.018 -0.317 0.000 1.548 382 C CB -0.065 27.223 27.740 -0.754 0.000 2.214 382 C HN 0.753 nan 8.230 nan 0.000 0.477 383 V N 2.930 122.802 119.914 -0.070 0.000 3.455 383 V HA 0.390 4.515 4.120 0.007 0.000 0.250 383 V C 0.662 176.735 176.094 -0.036 0.000 1.230 383 V CA 0.740 63.074 62.300 0.057 0.000 1.105 383 V CB 0.087 31.964 31.823 0.090 0.000 0.850 383 V HN 0.749 nan 8.190 nan 0.000 0.461 384 S N 1.836 117.425 115.700 -0.186 0.000 2.746 384 S HA 0.660 5.134 4.470 0.007 0.000 0.273 384 S C -2.552 171.834 174.600 -0.357 0.000 1.172 384 S CA -0.977 57.041 58.200 -0.302 0.000 1.116 384 S CB 1.153 64.274 63.200 -0.132 0.000 1.057 384 S HN 0.292 nan 8.310 nan 0.000 0.483 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 62.874 63.100 -0.377 0.000 0.800 385 P CB 0.000 31.435 31.700 -0.441 0.000 0.726