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 1atl_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPQRYIELVV VADHRVFMKY NSDLNTIRTR VHEIVNFING FYRSLNIHVS DATA SEQUENCE LTDLEIWSNE DQINIQSASS DTLNAFAEWR ETDLLNRKSH DNAQLLTAIE DATA SEQUENCE LDEETLGLAP LGTMcDPKLS IGIVQDHSPI NLLMGVTMAH ELGHNLGMEH DATA SEQUENCE DGKDcLRGAS LcIMRPGLTK GRSYEFSDDS MHYYERFLKQ YKPQcILNKP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.893 176.870 0.039 0.000 1.165 3 L CA 0.000 54.860 54.840 0.033 0.000 0.813 3 L CB 0.000 42.115 42.059 0.094 0.000 0.961 4 P HA 0.130 nan 4.420 nan 0.000 0.274 4 P C -1.007 176.309 177.300 0.026 0.000 1.237 4 P CA -0.492 62.625 63.100 0.028 0.000 0.793 4 P CB 1.135 32.848 31.700 0.022 0.000 0.977 5 Q N 1.830 121.629 119.800 -0.002 0.000 2.286 5 Q HA 0.150 4.487 4.340 -0.005 0.000 0.267 5 Q C -0.461 175.435 176.000 -0.174 0.000 1.028 5 Q CA 0.509 56.249 55.803 -0.105 0.000 0.901 5 Q CB 0.226 28.908 28.738 -0.093 0.000 1.183 5 Q HN 0.219 nan 8.270 nan 0.000 0.392 6 R N 3.311 123.644 120.500 -0.279 0.000 2.803 6 R HA 0.489 4.825 4.340 -0.005 0.000 0.276 6 R C -1.197 174.830 176.300 -0.455 0.000 0.978 6 R CA -0.712 55.273 56.100 -0.192 0.000 0.939 6 R CB 1.394 31.722 30.300 0.047 0.000 1.179 6 R HN 0.668 nan 8.270 nan 0.000 0.472 7 Y N 0.836 121.185 120.300 0.081 0.000 2.406 7 Y HA 0.517 5.064 4.550 -0.005 0.000 0.340 7 Y C 0.202 176.123 175.900 0.035 0.000 0.975 7 Y CA -0.645 57.500 58.100 0.075 0.000 1.056 7 Y CB 1.898 40.416 38.460 0.096 0.000 1.210 7 Y HN 0.305 nan 8.280 nan 0.000 0.448 8 I N 3.230 123.871 120.570 0.119 0.000 2.362 8 I HA 0.300 4.467 4.170 -0.005 0.000 0.289 8 I C -0.510 175.646 176.117 0.066 0.000 0.994 8 I CA -0.675 60.655 61.300 0.050 0.000 1.158 8 I CB 1.490 39.454 38.000 -0.059 0.000 1.315 8 I HN 0.588 nan 8.210 nan 0.000 0.451 9 E N 6.524 126.774 120.200 0.084 0.000 1.993 9 E HA 0.278 4.625 4.350 -0.005 0.000 0.271 9 E C -0.881 175.782 176.600 0.105 0.000 1.008 9 E CA -0.610 55.845 56.400 0.092 0.000 0.814 9 E CB 1.433 31.192 29.700 0.099 0.000 1.098 9 E HN 0.311 nan 8.360 nan 0.000 0.407 10 L N 3.668 124.932 121.223 0.069 0.000 2.307 10 L HA 0.347 4.683 4.340 -0.005 0.000 0.282 10 L C -0.997 175.901 176.870 0.048 0.000 1.051 10 L CA -0.587 54.293 54.840 0.068 0.000 0.804 10 L CB 1.363 43.433 42.059 0.018 0.000 1.197 10 L HN 0.172 nan 8.230 nan 0.000 0.431 11 V N 5.752 125.694 119.914 0.047 0.000 2.487 11 V HA 0.477 4.593 4.120 -0.005 0.000 0.298 11 V C -0.483 175.613 176.094 0.003 0.000 1.028 11 V CA -0.649 61.630 62.300 -0.034 0.000 0.860 11 V CB 1.931 33.621 31.823 -0.221 0.000 0.991 11 V HN 0.552 nan 8.190 nan 0.000 0.427 12 V N 5.769 125.662 119.914 -0.034 0.000 2.435 12 V HA 0.509 4.625 4.120 -0.005 0.000 0.290 12 V C -0.233 175.801 176.094 -0.100 0.000 1.030 12 V CA -0.544 61.721 62.300 -0.058 0.000 0.881 12 V CB 1.985 33.752 31.823 -0.093 0.000 0.983 12 V HN 0.594 nan 8.190 nan 0.000 0.445 13 V N 4.100 123.917 119.914 -0.161 0.000 2.409 13 V HA 0.734 4.851 4.120 -0.005 0.000 0.291 13 V C 0.318 176.109 176.094 -0.504 0.000 1.020 13 V CA -0.565 61.528 62.300 -0.344 0.000 0.848 13 V CB 1.585 33.194 31.823 -0.356 0.000 0.990 13 V HN 0.970 nan 8.190 nan 0.000 0.430 14 A N 3.983 126.524 122.820 -0.465 0.000 2.276 14 A HA 0.704 5.020 4.320 -0.005 0.000 0.316 14 A C -0.020 177.309 177.584 -0.425 0.000 1.229 14 A CA -0.650 51.178 52.037 -0.348 0.000 0.851 14 A CB 0.521 19.421 19.000 -0.167 0.000 1.165 14 A HN 0.907 nan 8.150 nan 0.000 0.513 15 D N 0.668 120.882 120.400 -0.310 0.000 2.398 15 D HA -0.048 4.589 4.640 -0.005 0.000 0.247 15 D C 0.981 177.386 176.300 0.175 0.000 1.227 15 D CA -0.083 53.880 54.000 -0.061 0.000 0.980 15 D CB 0.108 40.924 40.800 0.026 0.000 1.106 15 D HN 0.633 nan 8.370 nan 0.000 0.493 16 H N -0.250 118.956 119.070 0.226 0.000 2.421 16 H HA -0.043 4.510 4.556 -0.005 0.000 0.298 16 H C 1.842 177.305 175.328 0.224 0.000 1.087 16 H CA 1.141 57.319 56.048 0.216 0.000 1.330 16 H CB 0.403 30.260 29.762 0.159 0.000 1.388 16 H HN 0.367 nan 8.280 nan 0.000 0.526 17 R N -0.274 120.313 120.500 0.145 0.000 2.096 17 R HA -0.088 4.249 4.340 -0.005 0.000 0.235 17 R C 2.506 178.830 176.300 0.040 0.000 1.127 17 R CA 1.129 57.266 56.100 0.062 0.000 0.968 17 R CB 0.030 30.367 30.300 0.061 0.000 0.861 17 R HN 0.118 nan 8.270 nan 0.000 0.440 18 V N 0.519 120.484 119.914 0.085 0.000 2.427 18 V HA -0.233 3.884 4.120 -0.005 0.000 0.248 18 V C 1.841 178.067 176.094 0.221 0.000 1.051 18 V CA 1.550 63.943 62.300 0.154 0.000 1.048 18 V CB -0.522 31.372 31.823 0.118 0.000 0.666 18 V HN 0.222 nan 8.190 nan 0.000 0.456 19 F N 0.289 120.227 119.950 -0.019 0.000 2.046 19 F HA -0.249 4.274 4.527 -0.006 0.000 0.297 19 F C 2.376 178.124 175.800 -0.088 0.000 1.123 19 F CA 2.028 59.994 58.000 -0.057 0.000 1.199 19 F CB -0.265 38.643 39.000 -0.153 0.000 0.972 19 F HN 0.065 nan 8.300 nan 0.000 0.474 20 M N 0.512 120.006 119.600 -0.177 0.000 2.117 20 M HA -0.189 4.288 4.480 -0.005 0.000 0.262 20 M C 2.204 178.377 176.300 -0.213 0.000 1.065 20 M CA 1.557 56.714 55.300 -0.238 0.000 1.114 20 M CB -1.523 30.992 32.600 -0.142 0.000 1.361 20 M HN 0.184 nan 8.290 nan 0.000 0.408 21 K N -0.468 119.824 120.400 -0.180 0.000 2.113 21 K HA -0.197 4.120 4.320 -0.005 0.000 0.208 21 K C 0.621 176.918 176.600 -0.504 0.000 1.047 21 K CA 1.498 57.595 56.287 -0.317 0.000 0.928 21 K CB -0.073 32.228 32.500 -0.331 0.000 0.716 21 K HN 0.307 nan 8.250 nan 0.000 0.446 22 Y N 0.592 120.794 120.300 -0.164 0.000 2.746 22 Y HA 0.151 4.697 4.550 -0.006 0.000 0.312 22 Y C 0.091 175.862 175.900 -0.216 0.000 1.117 22 Y CA -0.216 57.788 58.100 -0.160 0.000 1.324 22 Y CB -0.079 38.305 38.460 -0.127 0.000 1.173 22 Y HN 0.224 nan 8.280 nan 0.000 0.529 23 N N 0.427 119.016 118.700 -0.184 0.000 2.754 23 N HA -0.291 4.445 4.740 -0.005 0.000 0.248 23 N C 0.084 175.402 175.510 -0.319 0.000 1.093 23 N CA 0.959 53.887 53.050 -0.202 0.000 0.699 23 N CB -1.384 37.036 38.487 -0.112 0.000 1.016 23 N HN 0.227 nan 8.380 nan 0.000 0.552 24 S N -1.503 113.798 115.700 -0.665 0.000 3.521 24 S HA -0.251 4.216 4.470 -0.005 0.000 0.328 24 S C -0.362 173.953 174.600 -0.475 0.000 1.165 24 S CA 1.013 58.522 58.200 -1.150 0.000 0.941 24 S CB -1.026 61.782 63.200 -0.653 0.000 0.951 24 S HN 0.718 nan 8.310 nan 0.000 0.539 25 D N 0.729 120.971 120.400 -0.263 0.000 2.428 25 D HA 0.329 4.966 4.640 -0.005 0.000 0.221 25 D C 1.214 177.510 176.300 -0.008 0.000 1.123 25 D CA -0.393 53.564 54.000 -0.072 0.000 0.869 25 D CB 0.419 41.199 40.800 -0.033 0.000 1.032 25 D HN 0.266 nan 8.370 nan 0.000 0.506 26 L N 3.501 124.763 121.223 0.065 0.000 2.046 26 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 26 L C 2.433 179.320 176.870 0.028 0.000 1.077 26 L CA 0.692 55.586 54.840 0.089 0.000 0.747 26 L CB -0.532 41.601 42.059 0.122 0.000 0.896 26 L HN 0.504 nan 8.230 nan 0.000 0.432 27 N N 0.091 118.805 118.700 0.023 0.000 2.069 27 N HA -0.195 4.541 4.740 -0.005 0.000 0.191 27 N C 1.645 177.146 175.510 -0.015 0.000 1.031 27 N CA 2.282 55.341 53.050 0.014 0.000 0.852 27 N CB -0.016 38.481 38.487 0.018 0.000 1.018 27 N HN 0.247 nan 8.380 nan 0.000 0.423 28 T N 1.711 116.243 114.554 -0.036 0.000 2.746 28 T HA -0.033 4.314 4.350 -0.005 0.000 0.267 28 T C 2.074 176.653 174.700 -0.202 0.000 1.039 28 T CA 1.164 63.217 62.100 -0.078 0.000 1.142 28 T CB -0.092 68.760 68.868 -0.027 0.000 0.866 28 T HN 0.257 nan 8.240 nan 0.000 0.444 29 I N 0.645 121.073 120.570 -0.236 0.000 2.202 29 I HA -0.159 4.008 4.170 -0.005 0.000 0.242 29 I C 2.785 178.783 176.117 -0.198 0.000 1.091 29 I CA 1.296 62.403 61.300 -0.321 0.000 1.368 29 I CB -0.378 37.500 38.000 -0.203 0.000 1.058 29 I HN 0.132 nan 8.210 nan 0.000 0.410 30 R N 0.262 120.701 120.500 -0.102 0.000 2.081 30 R HA -0.130 4.207 4.340 -0.005 0.000 0.235 30 R C 2.338 178.634 176.300 -0.007 0.000 1.131 30 R CA 1.980 58.036 56.100 -0.073 0.000 0.960 30 R CB -0.737 29.584 30.300 0.036 0.000 0.856 30 R HN 0.351 nan 8.270 nan 0.000 0.436 31 T N 0.701 115.272 114.554 0.029 0.000 2.708 31 T HA -0.113 4.233 4.350 -0.005 0.000 0.266 31 T C 1.820 176.528 174.700 0.013 0.000 1.037 31 T CA 1.061 63.199 62.100 0.062 0.000 1.146 31 T CB -0.119 68.761 68.868 0.020 0.000 0.865 31 T HN 0.257 nan 8.240 nan 0.000 0.435 32 R N 0.363 120.817 120.500 -0.077 0.000 2.080 32 R HA -0.072 4.265 4.340 -0.005 0.000 0.236 32 R C 2.540 178.804 176.300 -0.060 0.000 1.137 32 R CA 1.242 57.291 56.100 -0.085 0.000 0.943 32 R CB -0.938 29.242 30.300 -0.201 0.000 0.846 32 R HN 0.267 nan 8.270 nan 0.000 0.431 33 V N 0.558 120.397 119.914 -0.125 0.000 2.343 33 V HA -0.259 3.857 4.120 -0.005 0.000 0.247 33 V C 2.271 178.291 176.094 -0.124 0.000 1.051 33 V CA 1.728 63.939 62.300 -0.147 0.000 1.036 33 V CB -0.734 30.954 31.823 -0.225 0.000 0.654 33 V HN 0.370 nan 8.190 nan 0.000 0.451 34 H N 0.117 119.166 119.070 -0.035 0.000 2.353 34 H HA -0.123 4.430 4.556 -0.005 0.000 0.300 34 H C 2.458 177.764 175.328 -0.037 0.000 1.090 34 H CA 1.810 57.839 56.048 -0.032 0.000 1.327 34 H CB -0.035 29.706 29.762 -0.035 0.000 1.383 34 H HN 0.546 nan 8.280 nan 0.000 0.508 35 E N 0.291 120.547 120.200 0.094 0.000 2.072 35 E HA -0.107 4.239 4.350 -0.005 0.000 0.191 35 E C 2.444 179.108 176.600 0.106 0.000 0.985 35 E CA 0.529 56.950 56.400 0.035 0.000 0.801 35 E CB -0.012 29.733 29.700 0.075 0.000 0.750 35 E HN 0.393 nan 8.360 nan 0.000 0.452 36 I N 0.736 121.404 120.570 0.164 0.000 2.208 36 I HA -0.276 3.890 4.170 -0.005 0.000 0.245 36 I C 2.387 178.607 176.117 0.171 0.000 1.097 36 I CA 0.875 62.312 61.300 0.228 0.000 1.363 36 I CB -0.244 37.814 38.000 0.096 0.000 1.051 36 I HN -0.016 nan 8.210 nan 0.000 0.413 37 V N 0.976 120.932 119.914 0.070 0.000 2.407 37 V HA -0.288 3.829 4.120 -0.005 0.000 0.248 37 V C 1.947 178.042 176.094 0.002 0.000 1.055 37 V CA 2.195 64.517 62.300 0.036 0.000 1.049 37 V CB -1.028 30.799 31.823 0.007 0.000 0.662 37 V HN 0.484 nan 8.190 nan 0.000 0.455 38 N N -0.374 118.293 118.700 -0.055 0.000 2.120 38 N HA -0.167 4.570 4.740 -0.005 0.000 0.188 38 N C 1.780 177.140 175.510 -0.249 0.000 1.024 38 N CA 1.372 54.319 53.050 -0.172 0.000 0.852 38 N CB -0.229 38.081 38.487 -0.295 0.000 1.003 38 N HN 0.368 nan 8.380 nan 0.000 0.424 39 F N 1.398 121.272 119.950 -0.128 0.000 2.102 39 F HA -0.074 4.451 4.527 -0.004 0.000 0.298 39 F C 2.112 177.677 175.800 -0.393 0.000 1.105 39 F CA 0.802 58.616 58.000 -0.310 0.000 1.239 39 F CB -0.510 38.392 39.000 -0.163 0.000 0.991 39 F HN 0.009 nan 8.300 nan 0.000 0.474 40 I N -0.041 120.621 120.570 0.153 0.000 2.151 40 I HA -0.379 3.788 4.170 -0.005 0.000 0.243 40 I C 2.239 178.516 176.117 0.267 0.000 1.080 40 I CA 1.441 62.931 61.300 0.316 0.000 1.339 40 I CB -0.584 37.569 38.000 0.254 0.000 1.039 40 I HN 0.167 nan 8.210 nan 0.000 0.409 41 N N 1.109 119.860 118.700 0.086 0.000 2.149 41 N HA -0.132 4.604 4.740 -0.005 0.000 0.188 41 N C 1.883 177.433 175.510 0.067 0.000 1.019 41 N CA 1.643 54.738 53.050 0.074 0.000 0.857 41 N CB -0.556 37.931 38.487 0.000 0.000 0.997 41 N HN 0.471 nan 8.380 nan 0.000 0.426 42 G N 0.114 108.856 108.800 -0.095 0.000 2.418 42 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.217 42 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.217 42 G C 1.186 176.047 174.900 -0.066 0.000 1.158 42 G CA 0.395 45.403 45.100 -0.154 0.000 0.771 42 G HN 0.198 nan 8.290 nan 0.000 0.545 43 F N -0.502 119.531 119.950 0.139 0.000 2.163 43 F HA 0.162 4.686 4.527 -0.004 0.000 0.297 43 F C 2.218 178.100 175.800 0.137 0.000 1.094 43 F CA 0.092 58.125 58.000 0.055 0.000 1.290 43 F CB -0.826 38.103 39.000 -0.117 0.000 1.017 43 F HN 0.096 nan 8.300 nan 0.000 0.483 44 Y N -0.187 120.347 120.300 0.391 0.000 2.561 44 Y HA 0.007 4.554 4.550 -0.005 0.000 0.291 44 Y C 2.413 178.385 175.900 0.120 0.000 1.141 44 Y CA 0.394 58.640 58.100 0.243 0.000 1.303 44 Y CB -0.508 38.017 38.460 0.107 0.000 1.015 44 Y HN -0.059 nan 8.280 nan 0.000 0.547 45 R N 0.328 120.967 120.500 0.232 0.000 2.113 45 R HA -0.226 4.111 4.340 -0.005 0.000 0.244 45 R C 2.241 178.616 176.300 0.124 0.000 1.142 45 R CA 2.032 58.222 56.100 0.151 0.000 0.953 45 R CB -0.364 30.005 30.300 0.114 0.000 0.860 45 R HN 0.405 nan 8.270 nan 0.000 0.438 46 S N -0.418 115.362 115.700 0.135 0.000 2.555 46 S HA -0.031 4.435 4.470 -0.005 0.000 0.230 46 S C 1.591 176.243 174.600 0.087 0.000 0.978 46 S CA 0.560 58.825 58.200 0.108 0.000 0.934 46 S CB 0.061 63.334 63.200 0.121 0.000 0.766 46 S HN 0.347 nan 8.310 nan 0.000 0.533 47 L N 0.517 121.787 121.223 0.078 0.000 2.728 47 L HA 0.330 4.666 4.340 -0.005 0.000 0.238 47 L C 0.018 176.938 176.870 0.083 0.000 1.143 47 L CA -0.265 54.602 54.840 0.045 0.000 0.937 47 L CB -0.426 41.557 42.059 -0.127 0.000 1.225 47 L HN 0.150 nan 8.230 nan 0.000 0.507 48 N N 1.010 119.754 118.700 0.074 0.000 2.735 48 N HA -0.183 4.554 4.740 -0.005 0.000 0.248 48 N C -0.674 174.826 175.510 -0.018 0.000 1.083 48 N CA 0.892 53.965 53.050 0.037 0.000 0.703 48 N CB -1.194 37.319 38.487 0.044 0.000 1.005 48 N HN 0.289 nan 8.380 nan 0.000 0.550 49 I N 0.075 120.643 120.570 -0.003 0.000 2.465 49 I HA 0.216 4.383 4.170 -0.005 0.000 0.291 49 I C 0.149 176.240 176.117 -0.042 0.000 1.014 49 I CA -0.879 60.367 61.300 -0.089 0.000 1.093 49 I CB 1.665 39.564 38.000 -0.169 0.000 1.267 49 I HN 0.097 nan 8.210 nan 0.000 0.431 50 H N 5.556 124.518 119.070 -0.180 0.000 2.481 50 H HA 0.581 5.134 4.556 -0.005 0.000 0.333 50 H C -1.397 173.935 175.328 0.008 0.000 1.066 50 H CA -0.448 55.575 56.048 -0.041 0.000 1.209 50 H CB 1.514 31.302 29.762 0.042 0.000 1.445 50 H HN 0.246 nan 8.280 nan 0.000 0.488 51 V N 4.689 124.259 119.914 -0.573 0.000 2.394 51 V HA 0.353 4.470 4.120 -0.005 0.000 0.282 51 V C -0.114 175.745 176.094 -0.391 0.000 1.031 51 V CA -0.505 61.583 62.300 -0.353 0.000 0.881 51 V CB 1.394 33.068 31.823 -0.248 0.000 0.982 51 V HN 0.853 nan 8.190 nan 0.000 0.451 52 S N 4.420 120.054 115.700 -0.109 0.000 2.473 52 S HA 0.534 5.001 4.470 -0.005 0.000 0.307 52 S C -0.509 174.103 174.600 0.020 0.000 1.094 52 S CA -0.454 57.753 58.200 0.012 0.000 1.070 52 S CB 1.455 64.730 63.200 0.124 0.000 1.019 52 S HN 0.602 nan 8.310 nan 0.000 0.480 53 L N 4.536 125.778 121.223 0.032 0.000 2.385 53 L HA 0.284 4.620 4.340 -0.005 0.000 0.285 53 L C 1.256 178.148 176.870 0.037 0.000 1.125 53 L CA 0.696 55.547 54.840 0.018 0.000 0.890 53 L CB -0.395 41.663 42.059 -0.002 0.000 1.251 53 L HN 0.717 nan 8.230 nan 0.000 0.445 54 T N 2.372 116.947 114.554 0.035 0.000 2.708 54 T HA -0.061 4.286 4.350 -0.005 0.000 0.266 54 T C 0.213 174.926 174.700 0.021 0.000 1.037 54 T CA 1.520 63.644 62.100 0.040 0.000 1.146 54 T CB -0.115 68.787 68.868 0.058 0.000 0.865 54 T HN 0.706 nan 8.240 nan 0.000 0.435 55 D N -1.448 118.948 120.400 -0.005 0.000 2.683 55 D HA 0.437 5.074 4.640 -0.005 0.000 0.246 55 D C -2.285 173.990 176.300 -0.042 0.000 1.238 55 D CA -0.703 53.288 54.000 -0.015 0.000 0.759 55 D CB 1.187 41.979 40.800 -0.013 0.000 1.349 55 D HN -0.016 nan 8.370 nan 0.000 0.426 56 L N 1.846 123.042 121.223 -0.044 0.000 2.343 56 L HA 0.600 4.936 4.340 -0.005 0.000 0.278 56 L C -1.083 175.765 176.870 -0.037 0.000 0.996 56 L CA -0.291 54.506 54.840 -0.071 0.000 0.831 56 L CB 1.463 43.453 42.059 -0.115 0.000 1.232 56 L HN 0.457 nan 8.230 nan 0.000 0.413 57 E N 5.017 125.192 120.200 -0.041 0.000 2.151 57 E HA 0.529 4.876 4.350 -0.005 0.000 0.275 57 E C -1.238 175.306 176.600 -0.092 0.000 0.936 57 E CA -0.517 55.884 56.400 0.001 0.000 0.777 57 E CB 1.184 30.944 29.700 0.100 0.000 1.108 57 E HN 0.678 nan 8.360 nan 0.000 0.401 58 I N 3.950 124.507 120.570 -0.021 0.000 2.362 58 I HA 0.197 4.364 4.170 -0.005 0.000 0.289 58 I C -0.502 175.650 176.117 0.057 0.000 0.994 58 I CA -0.845 60.428 61.300 -0.044 0.000 1.158 58 I CB 0.937 38.955 38.000 0.031 0.000 1.315 58 I HN 0.510 nan 8.210 nan 0.000 0.451 59 W N 5.848 127.098 121.300 -0.083 0.000 1.564 59 W HA 0.119 4.776 4.660 -0.005 0.000 0.480 59 W C 1.646 178.044 176.519 -0.201 0.000 0.699 59 W CA -0.779 56.499 57.345 -0.112 0.000 1.985 59 W CB -0.774 28.638 29.460 -0.081 0.000 1.738 59 W HN 0.650 nan 8.180 nan 0.000 0.218 60 S N -0.479 115.040 115.700 -0.302 0.000 2.402 60 S HA -0.238 4.229 4.470 -0.005 0.000 0.229 60 S C 1.679 176.042 174.600 -0.396 0.000 1.021 60 S CA 1.487 59.028 58.200 -1.098 0.000 0.974 60 S CB 0.007 62.547 63.200 -1.100 0.000 0.800 60 S HN 0.402 nan 8.310 nan 0.000 0.484 61 N N 2.491 121.086 118.700 -0.175 0.000 2.240 61 N HA 0.028 4.765 4.740 -0.005 0.000 0.187 61 N C 0.142 175.441 175.510 -0.351 0.000 1.042 61 N CA 1.287 54.243 53.050 -0.156 0.000 0.861 61 N CB 0.178 38.595 38.487 -0.117 0.000 1.026 61 N HN 0.825 nan 8.380 nan 0.000 0.441 62 E N -1.496 118.514 120.200 -0.317 0.000 2.407 62 E HA 0.269 4.615 4.350 -0.005 0.000 0.279 62 E C -1.678 174.733 176.600 -0.315 0.000 1.012 62 E CA -0.919 55.237 56.400 -0.406 0.000 0.800 62 E CB 0.556 30.065 29.700 -0.318 0.000 1.276 62 E HN -0.102 nan 8.360 nan 0.000 0.452 63 D N 1.440 121.688 120.400 -0.253 0.000 2.414 63 D HA 0.012 4.649 4.640 -0.005 0.000 0.242 63 D C 0.519 176.319 176.300 -0.833 0.000 1.129 63 D CA 0.108 53.887 54.000 -0.368 0.000 0.885 63 D CB 0.988 41.736 40.800 -0.085 0.000 1.198 63 D HN 0.362 nan 8.370 nan 0.000 0.437 64 Q N 1.070 119.800 119.800 -1.782 0.000 2.392 64 Q HA 0.176 4.512 4.340 -0.005 0.000 0.203 64 Q C 0.735 176.227 176.000 -0.847 0.000 0.917 64 Q CA 0.245 55.262 55.803 -1.309 0.000 0.939 64 Q CB 0.295 28.086 28.738 -1.578 0.000 1.063 64 Q HN 0.612 nan 8.270 nan 0.000 0.516 65 I N -3.656 116.490 120.570 -0.706 0.000 3.191 65 I HA 0.504 4.671 4.170 -0.005 0.000 0.313 65 I C -0.666 175.378 176.117 -0.120 0.000 1.193 65 I CA -1.455 59.693 61.300 -0.254 0.000 0.968 65 I CB 1.942 39.906 38.000 -0.059 0.000 1.262 65 I HN -0.347 nan 8.210 nan 0.000 0.456 66 N N 3.588 122.269 118.700 -0.031 0.000 2.415 66 N HA 0.308 5.045 4.740 -0.005 0.000 0.246 66 N C -0.814 174.718 175.510 0.036 0.000 1.078 66 N CA -0.426 52.621 53.050 -0.005 0.000 0.942 66 N CB 0.364 38.852 38.487 0.001 0.000 1.140 66 N HN 0.535 nan 8.380 nan 0.000 0.501 67 I N 3.034 123.633 120.570 0.048 0.000 2.452 67 I HA 0.089 4.255 4.170 -0.005 0.000 0.287 67 I C 0.368 176.509 176.117 0.041 0.000 1.079 67 I CA 0.127 61.464 61.300 0.061 0.000 1.387 67 I CB 0.178 38.225 38.000 0.080 0.000 1.404 67 I HN 0.489 nan 8.210 nan 0.000 0.522 68 Q N 3.179 123.001 119.800 0.037 0.000 2.377 68 Q HA 0.297 4.634 4.340 -0.005 0.000 0.271 68 Q C 0.965 176.978 176.000 0.022 0.000 1.077 68 Q CA -0.642 55.178 55.803 0.028 0.000 0.820 68 Q CB 2.179 30.934 28.738 0.028 0.000 1.347 68 Q HN 0.702 nan 8.270 nan 0.000 0.444 69 S N 0.090 115.799 115.700 0.017 0.000 2.419 69 S HA -0.080 4.387 4.470 -0.005 0.000 0.233 69 S C 1.036 175.643 174.600 0.011 0.000 1.016 69 S CA 0.510 58.716 58.200 0.011 0.000 0.974 69 S CB -0.162 63.042 63.200 0.008 0.000 0.786 69 S HN 0.648 nan 8.310 nan 0.000 0.492 70 A N 2.647 125.476 122.820 0.015 0.000 2.545 70 A HA 0.509 4.826 4.320 -0.005 0.000 0.297 70 A C 1.574 179.171 177.584 0.021 0.000 1.340 70 A CA 0.113 52.160 52.037 0.016 0.000 1.016 70 A CB -0.378 18.633 19.000 0.018 0.000 1.122 70 A HN 0.546 nan 8.150 nan 0.000 0.537 71 S N 2.461 118.172 115.700 0.017 0.000 2.380 71 S HA -0.225 4.242 4.470 -0.005 0.000 0.229 71 S C 1.875 176.496 174.600 0.035 0.000 1.043 71 S CA 2.093 60.306 58.200 0.021 0.000 1.038 71 S CB -0.542 62.667 63.200 0.014 0.000 0.872 71 S HN 0.645 nan 8.310 nan 0.000 0.456 72 S N 1.968 117.688 115.700 0.033 0.000 2.383 72 S HA -0.069 4.398 4.470 -0.005 0.000 0.227 72 S C 1.561 176.193 174.600 0.052 0.000 1.026 72 S CA 1.208 59.432 58.200 0.040 0.000 0.981 72 S CB -0.532 62.686 63.200 0.030 0.000 0.818 72 S HN 0.552 nan 8.310 nan 0.000 0.472 73 D N 1.214 121.642 120.400 0.047 0.000 2.117 73 D HA -0.041 4.596 4.640 -0.005 0.000 0.198 73 D C 2.051 178.396 176.300 0.075 0.000 0.982 73 D CA 1.179 55.211 54.000 0.054 0.000 0.828 73 D CB -0.748 40.078 40.800 0.042 0.000 0.967 73 D HN 0.281 nan 8.370 nan 0.000 0.464 74 T N 1.829 116.426 114.554 0.072 0.000 2.746 74 T HA -0.093 4.254 4.350 -0.005 0.000 0.267 74 T C 1.832 176.619 174.700 0.145 0.000 1.039 74 T CA 0.258 62.413 62.100 0.092 0.000 1.142 74 T CB -0.168 68.733 68.868 0.054 0.000 0.866 74 T HN 0.075 nan 8.240 nan 0.000 0.444 75 L N 1.771 123.071 121.223 0.128 0.000 2.046 75 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 75 L C 1.928 178.920 176.870 0.203 0.000 1.077 75 L CA 1.869 56.815 54.840 0.177 0.000 0.747 75 L CB -1.021 41.110 42.059 0.119 0.000 0.896 75 L HN 0.223 nan 8.230 nan 0.000 0.432 76 N N 0.489 119.275 118.700 0.143 0.000 2.142 76 N HA -0.106 4.631 4.740 -0.005 0.000 0.186 76 N C 1.862 177.461 175.510 0.149 0.000 1.023 76 N CA 1.515 54.639 53.050 0.124 0.000 0.852 76 N CB -0.228 38.310 38.487 0.085 0.000 0.998 76 N HN 0.402 nan 8.380 nan 0.000 0.424 77 A N 0.600 123.520 122.820 0.166 0.000 1.902 77 A HA -0.125 4.192 4.320 -0.005 0.000 0.217 77 A C 2.078 179.833 177.584 0.286 0.000 1.181 77 A CA 0.914 53.061 52.037 0.184 0.000 0.623 77 A CB -0.873 18.218 19.000 0.152 0.000 0.818 77 A HN 0.259 nan 8.150 nan 0.000 0.443 78 F N 0.974 121.026 119.950 0.170 0.000 2.146 78 F HA -0.006 4.518 4.527 -0.005 0.000 0.298 78 F C 2.511 178.492 175.800 0.301 0.000 1.096 78 F CA 0.749 58.899 58.000 0.250 0.000 1.275 78 F CB -0.619 38.488 39.000 0.178 0.000 1.008 78 F HN 0.255 nan 8.300 nan 0.000 0.480 79 A N 0.459 123.355 122.820 0.128 0.000 1.865 79 A HA -0.210 4.107 4.320 -0.005 0.000 0.217 79 A C 2.207 179.797 177.584 0.010 0.000 1.191 79 A CA 1.919 53.965 52.037 0.016 0.000 0.623 79 A CB -0.926 18.118 19.000 0.072 0.000 0.826 79 A HN 0.491 nan 8.150 nan 0.000 0.444 80 E N -1.538 118.708 120.200 0.077 0.000 2.038 80 E HA -0.272 4.074 4.350 -0.005 0.000 0.195 80 E C 1.871 178.521 176.600 0.084 0.000 1.000 80 E CA 1.613 58.056 56.400 0.072 0.000 0.803 80 E CB -0.418 29.342 29.700 0.099 0.000 0.750 80 E HN 0.887 nan 8.360 nan 0.000 0.448 81 W N 2.455 123.731 121.300 -0.040 0.000 2.358 81 W HA -0.178 4.479 4.660 -0.005 0.000 0.303 81 W C 2.438 178.908 176.519 -0.081 0.000 1.208 81 W CA 1.658 58.986 57.345 -0.029 0.000 1.274 81 W CB -0.071 29.421 29.460 0.053 0.000 1.138 81 W HN -0.102 nan 8.180 nan 0.000 0.515 82 R N 0.963 121.400 120.500 -0.104 0.000 2.073 82 R HA -0.215 4.122 4.340 -0.005 0.000 0.234 82 R C 2.117 178.262 176.300 -0.258 0.000 1.134 82 R CA 2.190 58.106 56.100 -0.307 0.000 0.952 82 R CB -0.949 29.157 30.300 -0.323 0.000 0.850 82 R HN 0.410 nan 8.270 nan 0.000 0.433 83 E N -0.386 119.715 120.200 -0.165 0.000 2.047 83 E HA -0.151 4.195 4.350 -0.005 0.000 0.191 83 E C 1.660 178.171 176.600 -0.149 0.000 0.987 83 E CA 1.978 58.301 56.400 -0.127 0.000 0.799 83 E CB -0.040 29.615 29.700 -0.075 0.000 0.752 83 E HN 0.517 nan 8.360 nan 0.000 0.449 84 T N -1.831 112.628 114.554 -0.158 0.000 2.985 84 T HA -0.071 4.276 4.350 -0.005 0.000 0.266 84 T C 1.522 176.083 174.700 -0.231 0.000 1.076 84 T CA 1.170 63.180 62.100 -0.151 0.000 1.135 84 T CB 0.267 69.082 68.868 -0.089 0.000 0.890 84 T HN 0.088 nan 8.240 nan 0.000 0.480 85 D N 0.081 120.221 120.400 -0.434 0.000 3.154 85 D HA 0.111 4.748 4.640 -0.005 0.000 0.278 85 D C 1.912 177.894 176.300 -0.530 0.000 1.460 85 D CA 0.095 53.770 54.000 -0.541 0.000 1.114 85 D CB 0.023 40.271 40.800 -0.920 0.000 1.151 85 D HN 0.217 nan 8.370 nan 0.000 0.376 86 L N 1.565 122.276 121.223 -0.853 0.000 1.989 86 L HA -0.118 4.219 4.340 -0.005 0.000 0.211 86 L C 2.438 179.222 176.870 -0.143 0.000 1.071 86 L CA 1.476 56.003 54.840 -0.521 0.000 0.749 86 L CB -0.931 40.758 42.059 -0.616 0.000 0.890 86 L HN 0.171 nan 8.230 nan 0.000 0.431 87 L N -0.190 120.995 121.223 -0.064 0.000 2.127 87 L HA -0.235 4.101 4.340 -0.005 0.000 0.211 87 L C 2.254 179.104 176.870 -0.034 0.000 1.089 87 L CA 1.761 56.617 54.840 0.027 0.000 0.757 87 L CB -1.099 40.908 42.059 -0.087 0.000 0.899 87 L HN 0.493 nan 8.230 nan 0.000 0.434 88 N N -0.737 117.908 118.700 -0.092 0.000 2.270 88 N HA -0.141 4.596 4.740 -0.005 0.000 0.181 88 N C 1.853 177.331 175.510 -0.054 0.000 1.016 88 N CA 0.829 53.833 53.050 -0.077 0.000 0.870 88 N CB 0.162 38.589 38.487 -0.100 0.000 0.979 88 N HN 0.432 nan 8.380 nan 0.000 0.431 89 R N 0.412 120.875 120.500 -0.062 0.000 2.112 89 R HA 0.058 4.395 4.340 -0.005 0.000 0.216 89 R C 0.176 176.475 176.300 -0.002 0.000 1.080 89 R CA 0.776 56.855 56.100 -0.035 0.000 0.996 89 R CB 0.272 30.545 30.300 -0.044 0.000 0.902 89 R HN 0.207 nan 8.270 nan 0.000 0.449 90 K N -0.307 120.108 120.400 0.025 0.000 2.525 90 K HA 0.275 4.592 4.320 -0.005 0.000 0.254 90 K C -1.185 175.523 176.600 0.181 0.000 0.934 90 K CA -0.558 55.770 56.287 0.068 0.000 0.802 90 K CB 2.158 34.679 32.500 0.035 0.000 1.295 90 K HN -0.265 nan 8.250 nan 0.000 0.433 91 S N 2.879 118.650 115.700 0.118 0.000 2.516 91 S HA 0.155 4.622 4.470 -0.005 0.000 0.282 91 S C -0.599 174.114 174.600 0.188 0.000 1.286 91 S CA -0.075 58.184 58.200 0.098 0.000 1.066 91 S CB -0.223 63.001 63.200 0.040 0.000 0.884 91 S HN 0.820 nan 8.310 nan 0.000 0.491 92 H N 2.076 121.146 119.070 -0.000 0.000 3.037 92 H HA 0.352 4.905 4.556 -0.006 0.000 0.336 92 H C -0.981 174.357 175.328 0.016 0.000 1.323 92 H CA -0.796 55.260 56.048 0.013 0.000 1.159 92 H CB 0.245 30.017 29.762 0.017 0.000 1.882 92 H HN 0.439 nan 8.280 nan 0.000 0.535 93 D N 0.077 120.486 120.400 0.015 0.000 2.277 93 D HA 0.012 4.649 4.640 -0.005 0.000 0.209 93 D C 0.247 176.540 176.300 -0.011 0.000 0.970 93 D CA 0.769 54.750 54.000 -0.031 0.000 0.874 93 D CB 0.811 41.631 40.800 0.034 0.000 0.982 93 D HN 0.503 nan 8.370 nan 0.000 0.504 94 N N -0.313 118.456 118.700 0.115 0.000 2.405 94 N HA 0.448 5.185 4.740 -0.005 0.000 0.274 94 N C -1.979 173.705 175.510 0.291 0.000 1.170 94 N CA -0.334 52.806 53.050 0.150 0.000 0.848 94 N CB 2.521 41.057 38.487 0.082 0.000 1.629 94 N HN -0.100 nan 8.380 nan 0.000 0.481 95 A N 2.244 125.240 122.820 0.294 0.000 2.356 95 A HA 0.555 4.872 4.320 -0.005 0.000 0.310 95 A C -1.148 176.661 177.584 0.376 0.000 1.075 95 A CA -0.570 51.670 52.037 0.338 0.000 0.746 95 A CB 1.488 20.727 19.000 0.399 0.000 1.221 95 A HN 0.535 nan 8.150 nan 0.000 0.443 96 Q N 1.308 121.248 119.800 0.234 0.000 2.331 96 Q HA 0.402 4.739 4.340 -0.005 0.000 0.267 96 Q C -1.397 174.535 176.000 -0.113 0.000 1.006 96 Q CA -0.696 55.163 55.803 0.094 0.000 0.818 96 Q CB 2.324 31.083 28.738 0.035 0.000 1.276 96 Q HN 0.701 nan 8.270 nan 0.000 0.450 97 L N 3.826 124.789 121.223 -0.434 0.000 2.265 97 L HA 0.369 4.706 4.340 -0.005 0.000 0.288 97 L C -1.174 175.459 176.870 -0.396 0.000 1.058 97 L CA -0.507 53.898 54.840 -0.724 0.000 0.809 97 L CB 0.679 41.917 42.059 -1.369 0.000 1.179 97 L HN 0.503 nan 8.230 nan 0.000 0.429 98 L N 5.400 126.426 121.223 -0.329 0.000 2.262 98 L HA 0.564 4.901 4.340 -0.005 0.000 0.288 98 L C -0.124 176.631 176.870 -0.192 0.000 1.035 98 L CA 0.460 55.180 54.840 -0.201 0.000 0.820 98 L CB 1.193 43.156 42.059 -0.159 0.000 1.204 98 L HN 0.784 nan 8.230 nan 0.000 0.424 99 T N 3.074 117.550 114.554 -0.131 0.000 2.912 99 T HA 0.710 5.057 4.350 -0.005 0.000 0.288 99 T C 0.454 175.140 174.700 -0.025 0.000 1.030 99 T CA 0.016 62.066 62.100 -0.083 0.000 1.020 99 T CB 1.673 70.492 68.868 -0.082 0.000 1.056 99 T HN 0.689 nan 8.240 nan 0.000 0.480 100 A N 4.196 127.015 122.820 -0.001 0.000 2.465 100 A HA 0.425 4.742 4.320 -0.005 0.000 0.255 100 A C 0.679 178.266 177.584 0.005 0.000 1.274 100 A CA -0.390 51.652 52.037 0.008 0.000 0.920 100 A CB -0.386 18.619 19.000 0.009 0.000 1.033 100 A HN 0.797 nan 8.150 nan 0.000 0.516 101 I N 0.307 120.881 120.570 0.007 0.000 2.581 101 I HA 0.138 4.305 4.170 -0.005 0.000 0.288 101 I C -0.242 175.877 176.117 0.004 0.000 1.047 101 I CA -0.363 60.942 61.300 0.009 0.000 1.374 101 I CB 0.986 38.995 38.000 0.015 0.000 1.423 101 I HN 0.251 nan 8.210 nan 0.000 0.549 102 E N 7.363 127.565 120.200 0.003 0.000 2.003 102 E HA 0.216 4.562 4.350 -0.005 0.000 0.279 102 E C -0.783 175.816 176.600 -0.002 0.000 1.132 102 E CA -0.301 56.099 56.400 -0.000 0.000 0.888 102 E CB 0.655 30.353 29.700 -0.003 0.000 1.056 102 E HN 0.459 nan 8.360 nan 0.000 0.399 103 L N 3.563 124.783 121.223 -0.006 0.000 2.461 103 L HA -0.051 4.286 4.340 -0.005 0.000 0.272 103 L C 1.447 178.311 176.870 -0.010 0.000 1.197 103 L CA -0.525 54.311 54.840 -0.007 0.000 0.836 103 L CB 0.157 42.209 42.059 -0.011 0.000 1.105 103 L HN 0.626 nan 8.230 nan 0.000 0.477 104 D N 2.101 122.498 120.400 -0.005 0.000 1.632 104 D HA -0.287 4.350 4.640 -0.005 0.000 0.433 104 D C 0.249 176.542 176.300 -0.011 0.000 1.562 104 D CA 1.300 55.297 54.000 -0.006 0.000 1.341 104 D CB -0.312 40.488 40.800 -0.001 0.000 2.445 104 D HN 0.554 nan 8.370 nan 0.000 0.745 105 E N 1.204 121.397 120.200 -0.011 0.000 1.858 105 E HA 0.094 4.441 4.350 -0.005 0.000 0.278 105 E C -0.486 176.098 176.600 -0.027 0.000 1.172 105 E CA 0.187 56.578 56.400 -0.016 0.000 1.127 105 E CB -0.372 29.321 29.700 -0.011 0.000 1.084 105 E HN 0.255 nan 8.360 nan 0.000 0.455 106 E N -0.343 119.836 120.200 -0.034 0.000 2.604 106 E HA -0.194 4.153 4.350 -0.005 0.000 0.255 106 E C -0.611 175.946 176.600 -0.073 0.000 1.164 106 E CA 0.926 57.295 56.400 -0.053 0.000 0.737 106 E CB -1.769 27.898 29.700 -0.055 0.000 1.317 106 E HN 0.291 nan 8.360 nan 0.000 0.417 107 T N 0.410 114.930 114.554 -0.056 0.000 2.779 107 T HA 0.248 4.595 4.350 -0.005 0.000 0.296 107 T C 1.506 176.153 174.700 -0.088 0.000 0.938 107 T CA -0.165 61.898 62.100 -0.060 0.000 1.119 107 T CB 0.551 69.403 68.868 -0.028 0.000 0.891 107 T HN 0.166 nan 8.240 nan 0.000 0.526 108 L N 2.077 123.216 121.223 -0.140 0.000 2.463 108 L HA 0.382 4.718 4.340 -0.005 0.000 0.219 108 L C 1.358 178.173 176.870 -0.092 0.000 1.088 108 L CA -0.033 54.689 54.840 -0.197 0.000 0.849 108 L CB 0.007 41.813 42.059 -0.421 0.000 1.012 108 L HN 0.789 nan 8.230 nan 0.000 0.468 109 G N -0.216 108.548 108.800 -0.059 0.000 2.506 109 G HA2 0.536 4.493 3.960 -0.005 0.000 0.292 109 G HA3 0.536 4.493 3.960 -0.005 0.000 0.292 109 G C -2.403 172.524 174.900 0.044 0.000 1.425 109 G CA -0.348 44.751 45.100 -0.001 0.000 0.788 109 G HN -0.191 nan 8.290 nan 0.000 0.490 110 L N -0.372 120.900 121.223 0.081 0.000 2.592 110 L HA 0.869 5.205 4.340 -0.005 0.000 0.258 110 L C -0.838 176.104 176.870 0.119 0.000 0.926 110 L CA 0.106 55.005 54.840 0.098 0.000 0.885 110 L CB 1.859 43.951 42.059 0.055 0.000 1.380 110 L HN 1.913 nan 8.230 nan 0.000 0.415 111 A N 4.288 127.182 122.820 0.124 0.000 2.540 111 A HA 0.856 5.172 4.320 -0.005 0.000 0.297 111 A C -3.043 174.555 177.584 0.023 0.000 1.056 111 A CA -1.107 50.998 52.037 0.112 0.000 0.700 111 A CB 1.387 20.494 19.000 0.179 0.000 1.280 111 A HN 0.442 nan 8.150 nan 0.000 0.398 112 P HA 0.333 nan 4.420 nan 0.000 0.269 112 P C -0.499 176.759 177.300 -0.071 0.000 1.209 112 P CA -0.188 62.891 63.100 -0.035 0.000 0.776 112 P CB 0.474 32.174 31.700 0.001 0.000 0.876 113 L N 2.684 123.834 121.223 -0.120 0.000 2.331 113 L HA 0.471 4.808 4.340 -0.005 0.000 0.278 113 L C 1.016 177.805 176.870 -0.135 0.000 1.106 113 L CA 0.600 55.353 54.840 -0.144 0.000 0.824 113 L CB -0.420 41.534 42.059 -0.176 0.000 1.142 113 L HN 0.696 nan 8.230 nan 0.000 0.443 114 G N 2.629 111.284 108.800 -0.243 0.000 2.371 114 G HA2 -0.296 3.660 3.960 -0.005 0.000 0.299 114 G HA3 -0.296 3.660 3.960 -0.005 0.000 0.299 114 G C 0.493 175.282 174.900 -0.185 0.000 1.014 114 G CA 0.668 45.558 45.100 -0.349 0.000 1.097 114 G HN 1.089 nan 8.290 nan 0.000 0.512 115 T N -3.290 111.175 114.554 -0.148 0.000 3.145 115 T HA 0.517 4.864 4.350 -0.005 0.000 0.281 115 T C 0.946 175.660 174.700 0.024 0.000 1.003 115 T CA 0.376 62.454 62.100 -0.035 0.000 0.901 115 T CB 0.356 69.213 68.868 -0.018 0.000 1.112 115 T HN 0.552 nan 8.240 nan 0.000 0.535 116 M N 2.053 121.687 119.600 0.056 0.000 2.261 116 M HA 0.249 4.726 4.480 -0.005 0.000 0.350 116 M C 0.795 177.176 176.300 0.135 0.000 1.343 116 M CA -0.126 55.244 55.300 0.116 0.000 1.003 116 M CB -1.146 31.570 32.600 0.193 0.000 1.848 116 M HN 0.549 nan 8.290 nan 0.000 0.456 117 c N 1.169 119.808 118.600 0.065 0.000 5.319 117 c HA -0.182 4.385 4.570 -0.005 0.000 0.239 117 c C 0.553 174.650 174.090 0.012 0.000 1.472 117 c CA 0.504 56.852 56.329 0.031 0.000 1.403 117 c CB -2.795 39.747 42.510 0.052 0.000 2.126 117 c HN 0.956 nan 8.230 nan 0.000 0.613 118 D N 1.693 122.106 120.400 0.023 0.000 2.425 118 D HA 0.130 4.767 4.640 -0.005 0.000 0.247 118 D C -1.034 175.256 176.300 -0.016 0.000 1.147 118 D CA -0.675 53.334 54.000 0.015 0.000 0.879 118 D CB 1.268 42.084 40.800 0.026 0.000 1.179 118 D HN 0.188 nan 8.370 nan 0.000 0.456 119 P HA -0.123 nan 4.420 nan 0.000 0.218 119 P C 1.040 178.309 177.300 -0.052 0.000 1.148 119 P CA 1.373 64.441 63.100 -0.054 0.000 0.822 119 P CB 0.303 31.978 31.700 -0.043 0.000 0.784 120 K N -1.203 119.182 120.400 -0.025 0.000 2.287 120 K HA 0.079 4.396 4.320 -0.005 0.000 0.199 120 K C 1.326 177.926 176.600 0.001 0.000 1.061 120 K CA 0.346 56.623 56.287 -0.017 0.000 0.976 120 K CB 0.054 32.553 32.500 -0.002 0.000 0.898 120 K HN -0.083 nan 8.250 nan 0.000 0.492 121 L N 1.250 122.481 121.223 0.014 0.000 2.607 121 L HA 0.175 4.511 4.340 -0.005 0.000 0.228 121 L C 0.889 177.782 176.870 0.038 0.000 1.123 121 L CA 0.683 55.542 54.840 0.031 0.000 0.890 121 L CB 0.188 42.264 42.059 0.029 0.000 1.103 121 L HN 0.010 nan 8.230 nan 0.000 0.468 122 S N 1.592 117.309 115.700 0.027 0.000 4.183 122 S HA 0.355 4.821 4.470 -0.005 0.000 0.195 122 S C 0.207 174.860 174.600 0.088 0.000 1.421 122 S CA -0.292 57.931 58.200 0.039 0.000 0.920 122 S CB -1.133 62.075 63.200 0.012 0.000 1.525 122 S HN 0.327 nan 8.310 nan 0.000 0.447 123 I N -1.599 119.045 120.570 0.124 0.000 3.279 123 I HA 1.022 5.189 4.170 -0.005 0.000 0.315 123 I C -0.150 176.095 176.117 0.213 0.000 1.187 123 I CA -1.268 60.171 61.300 0.232 0.000 0.953 123 I CB 1.883 40.064 38.000 0.301 0.000 1.279 123 I HN 0.268 nan 8.210 nan 0.000 0.465 124 G N 1.909 110.861 108.800 0.254 0.000 2.646 124 G HA2 0.634 4.591 3.960 -0.005 0.000 0.291 124 G HA3 0.634 4.591 3.960 -0.005 0.000 0.291 124 G C -1.635 173.311 174.900 0.076 0.000 1.445 124 G CA -0.816 44.377 45.100 0.156 0.000 0.814 124 G HN 1.044 nan 8.290 nan 0.000 0.495 125 I N -1.485 119.101 120.570 0.027 0.000 2.545 125 I HA 0.863 5.030 4.170 -0.005 0.000 0.292 125 I C -1.177 174.921 176.117 -0.032 0.000 1.040 125 I CA -1.317 59.940 61.300 -0.072 0.000 1.068 125 I CB 2.232 40.184 38.000 -0.079 0.000 1.251 125 I HN 0.261 nan 8.210 nan 0.000 0.424 126 V N 5.053 124.930 119.914 -0.061 0.000 2.588 126 V HA 0.363 4.480 4.120 -0.005 0.000 0.304 126 V C -0.317 175.769 176.094 -0.014 0.000 1.042 126 V CA -0.464 61.828 62.300 -0.015 0.000 0.877 126 V CB 1.809 33.629 31.823 -0.005 0.000 0.996 126 V HN 0.867 nan 8.190 nan 0.000 0.425 127 Q N 2.273 122.098 119.800 0.042 0.000 2.256 127 Q HA 0.233 4.569 4.340 -0.005 0.000 0.254 127 Q C -0.592 175.469 176.000 0.101 0.000 0.916 127 Q CA -0.592 55.245 55.803 0.055 0.000 0.932 127 Q CB 1.294 30.065 28.738 0.055 0.000 1.207 127 Q HN 0.802 nan 8.270 nan 0.000 0.426 128 D N 2.588 123.009 120.400 0.034 0.000 2.489 128 D HA -0.025 4.612 4.640 -0.005 0.000 0.237 128 D C 0.502 176.798 176.300 -0.006 0.000 1.212 128 D CA 0.205 54.201 54.000 -0.007 0.000 1.058 128 D CB -0.092 40.733 40.800 0.042 0.000 1.098 128 D HN 0.640 nan 8.370 nan 0.000 0.509 129 H N 0.210 119.266 119.070 -0.024 0.000 2.622 129 H HA 0.324 4.877 4.556 -0.005 0.000 0.269 129 H C -0.041 175.269 175.328 -0.030 0.000 0.977 129 H CA -0.464 55.565 56.048 -0.032 0.000 1.179 129 H CB 0.390 30.125 29.762 -0.046 0.000 1.458 129 H HN 0.089 nan 8.280 nan 0.000 0.531 130 S N 0.548 115.989 115.700 -0.431 0.000 2.546 130 S HA 0.272 4.738 4.470 -0.005 0.000 0.272 130 S C -2.406 172.094 174.600 -0.165 0.000 1.140 130 S CA -1.347 56.699 58.200 -0.256 0.000 0.920 130 S CB 1.804 64.814 63.200 -0.318 0.000 1.083 130 S HN 0.107 nan 8.310 nan 0.000 0.476 131 P HA 0.250 nan 4.420 nan 0.000 0.249 131 P C -0.105 177.175 177.300 -0.033 0.000 1.229 131 P CA 0.188 63.274 63.100 -0.024 0.000 0.788 131 P CB -0.106 31.590 31.700 -0.006 0.000 1.072 132 I N 1.255 121.781 120.570 -0.072 0.000 2.301 132 I HA 0.133 4.300 4.170 -0.005 0.000 0.292 132 I C 1.373 177.414 176.117 -0.127 0.000 1.046 132 I CA -0.573 60.681 61.300 -0.076 0.000 1.282 132 I CB 0.557 38.510 38.000 -0.079 0.000 1.409 132 I HN -0.250 nan 8.210 nan 0.000 0.484 133 N N 4.048 122.702 118.700 -0.076 0.000 2.137 133 N HA -0.203 4.534 4.740 -0.005 0.000 0.190 133 N C 1.682 176.954 175.510 -0.396 0.000 1.017 133 N CA 1.188 54.198 53.050 -0.067 0.000 0.859 133 N CB -0.167 38.449 38.487 0.215 0.000 1.002 133 N HN 0.575 nan 8.380 nan 0.000 0.428 134 L N 1.177 121.946 121.223 -0.758 0.000 2.012 134 L HA -0.091 4.246 4.340 -0.005 0.000 0.210 134 L C 1.992 178.553 176.870 -0.515 0.000 1.073 134 L CA 1.470 55.642 54.840 -1.114 0.000 0.748 134 L CB -0.637 41.004 42.059 -0.696 0.000 0.891 134 L HN 0.125 nan 8.230 nan 0.000 0.431 135 L N -1.441 119.584 121.223 -0.331 0.000 2.083 135 L HA -0.203 4.134 4.340 -0.005 0.000 0.209 135 L C 2.506 179.247 176.870 -0.215 0.000 1.083 135 L CA 0.933 55.619 54.840 -0.256 0.000 0.752 135 L CB -0.620 41.361 42.059 -0.131 0.000 0.899 135 L HN 0.363 nan 8.230 nan 0.000 0.433 136 M N -0.305 119.163 119.600 -0.219 0.000 2.254 136 M HA -0.048 4.429 4.480 -0.005 0.000 0.265 136 M C 2.332 178.597 176.300 -0.059 0.000 1.066 136 M CA 1.471 56.677 55.300 -0.155 0.000 1.123 136 M CB -1.582 30.925 32.600 -0.155 0.000 1.388 136 M HN 0.252 nan 8.290 nan 0.000 0.425 137 G N -0.301 108.469 108.800 -0.050 0.000 2.402 137 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.216 137 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.216 137 G C 1.639 176.624 174.900 0.141 0.000 1.162 137 G CA 0.781 45.969 45.100 0.147 0.000 0.777 137 G HN 0.336 nan 8.290 nan 0.000 0.539 138 V N 1.166 121.003 119.914 -0.128 0.000 2.295 138 V HA -0.199 3.918 4.120 -0.005 0.000 0.246 138 V C 3.155 179.109 176.094 -0.235 0.000 1.049 138 V CA 2.377 64.396 62.300 -0.468 0.000 1.024 138 V CB -1.067 30.233 31.823 -0.872 0.000 0.648 138 V HN 0.387 nan 8.190 nan 0.000 0.447 139 T N -0.283 114.194 114.554 -0.128 0.000 2.652 139 T HA -0.285 4.062 4.350 -0.005 0.000 0.267 139 T C 1.855 176.574 174.700 0.032 0.000 1.039 139 T CA 2.269 64.343 62.100 -0.045 0.000 1.153 139 T CB -0.308 68.607 68.868 0.078 0.000 0.863 139 T HN 0.380 nan 8.240 nan 0.000 0.428 140 M N 0.767 120.401 119.600 0.056 0.000 2.175 140 M HA 0.006 4.482 4.480 -0.005 0.000 0.264 140 M C 2.450 178.847 176.300 0.161 0.000 1.063 140 M CA 1.461 56.818 55.300 0.095 0.000 1.119 140 M CB -0.258 32.391 32.600 0.082 0.000 1.377 140 M HN 0.302 nan 8.290 nan 0.000 0.415 141 A N -1.003 121.938 122.820 0.201 0.000 1.933 141 A HA -0.263 4.054 4.320 -0.005 0.000 0.218 141 A C 1.794 179.547 177.584 0.281 0.000 1.175 141 A CA 2.156 54.405 52.037 0.354 0.000 0.628 141 A CB -1.201 17.972 19.000 0.287 0.000 0.814 141 A HN 0.778 nan 8.150 nan 0.000 0.444 142 H N -0.526 118.540 119.070 -0.007 0.000 2.326 142 H HA -0.090 4.463 4.556 -0.005 0.000 0.301 142 H C 1.960 177.231 175.328 -0.096 0.000 1.081 142 H CA 1.681 57.678 56.048 -0.085 0.000 1.334 142 H CB 0.133 29.807 29.762 -0.146 0.000 1.385 142 H HN 0.362 nan 8.280 nan 0.000 0.504 143 E N 0.645 120.974 120.200 0.216 0.000 2.106 143 E HA -0.136 4.211 4.350 -0.005 0.000 0.192 143 E C 2.515 179.184 176.600 0.116 0.000 0.984 143 E CA 0.663 57.178 56.400 0.190 0.000 0.806 143 E CB -0.293 29.512 29.700 0.174 0.000 0.750 143 E HN 0.551 nan 8.360 nan 0.000 0.458 144 L N 0.333 121.627 121.223 0.118 0.000 2.093 144 L HA -0.091 4.246 4.340 -0.005 0.000 0.208 144 L C 2.410 179.309 176.870 0.049 0.000 1.085 144 L CA 1.172 56.055 54.840 0.072 0.000 0.755 144 L CB -0.656 41.438 42.059 0.058 0.000 0.904 144 L HN 0.200 nan 8.230 nan 0.000 0.435 145 G N -1.192 107.666 108.800 0.096 0.000 2.446 145 G HA2 -0.288 3.668 3.960 -0.005 0.000 0.217 145 G HA3 -0.288 3.668 3.960 -0.005 0.000 0.217 145 G C 1.344 176.152 174.900 -0.153 0.000 1.168 145 G CA 0.599 45.680 45.100 -0.030 0.000 0.771 145 G HN 0.348 nan 8.290 nan 0.000 0.551 146 H N 0.633 119.625 119.070 -0.131 0.000 2.353 146 H HA -0.039 4.514 4.556 -0.006 0.000 0.300 146 H C 2.595 177.793 175.328 -0.217 0.000 1.090 146 H CA 1.343 57.279 56.048 -0.185 0.000 1.327 146 H CB -0.567 29.120 29.762 -0.124 0.000 1.383 146 H HN 0.455 nan 8.280 nan 0.000 0.508 147 N N 0.332 119.006 118.700 -0.044 0.000 2.205 147 N HA -0.100 4.637 4.740 -0.005 0.000 0.186 147 N C 1.139 176.400 175.510 -0.415 0.000 1.015 147 N CA 0.351 53.312 53.050 -0.149 0.000 0.862 147 N CB -0.028 38.417 38.487 -0.070 0.000 0.986 147 N HN 0.189 nan 8.380 nan 0.000 0.429 148 L N -0.046 120.925 121.223 -0.420 0.000 2.645 148 L HA 0.185 4.522 4.340 -0.005 0.000 0.234 148 L C 1.115 177.518 176.870 -0.777 0.000 1.165 148 L CA -0.116 54.323 54.840 -0.669 0.000 0.944 148 L CB -0.162 41.738 42.059 -0.266 0.000 1.149 148 L HN 0.249 nan 8.230 nan 0.000 0.446 149 G N -0.128 108.295 108.800 -0.629 0.000 2.143 149 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.249 149 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.249 149 G C 0.241 175.044 174.900 -0.162 0.000 0.981 149 G CA -0.175 44.736 45.100 -0.316 0.000 0.665 149 G HN 0.300 nan 8.290 nan 0.000 0.528 150 M N 1.071 120.563 119.600 -0.180 0.000 2.146 150 M HA 0.433 4.910 4.480 -0.005 0.000 0.357 150 M C 0.585 176.654 176.300 -0.384 0.000 1.261 150 M CA 0.091 55.232 55.300 -0.265 0.000 1.106 150 M CB 0.844 33.367 32.600 -0.127 0.000 1.612 150 M HN 0.232 nan 8.290 nan 0.000 0.470 151 E N 0.831 120.498 120.200 -0.888 0.000 2.267 151 E HA 0.297 4.644 4.350 -0.005 0.000 0.258 151 E C -0.778 175.703 176.600 -0.198 0.000 1.074 151 E CA -0.705 55.374 56.400 -0.535 0.000 0.915 151 E CB 0.861 30.190 29.700 -0.618 0.000 1.186 151 E HN 0.579 nan 8.360 nan 0.000 0.439 152 H N 0.269 119.348 119.070 0.014 0.000 2.757 152 H HA 0.028 4.582 4.556 -0.004 0.000 0.370 152 H C -0.297 175.089 175.328 0.096 0.000 1.172 152 H CA -0.273 55.820 56.048 0.075 0.000 1.426 152 H CB 0.679 30.513 29.762 0.120 0.000 1.438 152 H HN 0.311 nan 8.280 nan 0.000 0.612 153 D N 0.196 120.744 120.400 0.247 0.000 2.478 153 D HA 0.164 4.801 4.640 -0.005 0.000 0.263 153 D C 0.584 176.958 176.300 0.123 0.000 1.153 153 D CA -0.449 53.655 54.000 0.172 0.000 1.038 153 D CB 0.798 41.672 40.800 0.125 0.000 1.120 153 D HN 0.654 nan 8.370 nan 0.000 0.564 154 G N -0.439 108.414 108.800 0.088 0.000 2.491 154 G HA2 0.095 4.052 3.960 -0.005 0.000 0.242 154 G HA3 0.095 4.052 3.960 -0.005 0.000 0.242 154 G C 0.964 175.882 174.900 0.029 0.000 1.266 154 G CA -0.203 44.931 45.100 0.057 0.000 0.844 154 G HN 0.465 nan 8.290 nan 0.000 0.571 155 K N -0.341 120.067 120.400 0.012 0.000 2.442 155 K HA -0.053 4.264 4.320 -0.005 0.000 0.199 155 K C 0.323 176.915 176.600 -0.014 0.000 1.044 155 K CA 1.718 57.998 56.287 -0.012 0.000 0.941 155 K CB 0.338 32.828 32.500 -0.018 0.000 0.759 155 K HN 0.362 nan 8.250 nan 0.000 0.472 156 D N 0.598 120.996 120.400 -0.004 0.000 2.501 156 D HA 0.037 4.674 4.640 -0.005 0.000 0.224 156 D C -0.503 175.792 176.300 -0.008 0.000 1.202 156 D CA -0.316 53.677 54.000 -0.010 0.000 0.829 156 D CB 0.216 41.011 40.800 -0.009 0.000 1.023 156 D HN 0.223 nan 8.370 nan 0.000 0.499 157 c N 1.612 120.212 118.600 0.001 0.000 2.596 157 c HA 0.233 4.800 4.570 -0.005 0.000 0.414 157 c C 0.164 174.248 174.090 -0.011 0.000 1.396 157 c CA 0.221 56.554 56.329 0.007 0.000 1.698 157 c CB -1.167 41.359 42.510 0.027 0.000 2.572 157 c HN 0.264 nan 8.230 nan 0.000 0.604 158 L N 6.148 127.364 121.223 -0.011 0.000 2.445 158 L HA 0.565 4.901 4.340 -0.005 0.000 0.262 158 L C -0.140 176.722 176.870 -0.013 0.000 0.974 158 L CA -0.567 54.256 54.840 -0.028 0.000 0.822 158 L CB 1.706 43.744 42.059 -0.034 0.000 1.339 158 L HN 0.628 nan 8.230 nan 0.000 0.409 159 R N 1.816 122.305 120.500 -0.018 0.000 2.312 159 R HA 0.548 4.884 4.340 -0.005 0.000 0.310 159 R C 0.399 176.694 176.300 -0.007 0.000 1.064 159 R CA 0.636 56.737 56.100 0.001 0.000 0.983 159 R CB 0.953 31.262 30.300 0.016 0.000 1.139 159 R HN 0.885 nan 8.270 nan 0.000 0.536 160 G N 2.556 111.353 108.800 -0.005 0.000 2.536 160 G HA2 -0.421 3.536 3.960 -0.005 0.000 0.280 160 G HA3 -0.421 3.536 3.960 -0.005 0.000 0.280 160 G C 0.445 175.330 174.900 -0.024 0.000 1.152 160 G CA 0.202 45.297 45.100 -0.008 0.000 0.970 160 G HN 0.687 nan 8.290 nan 0.000 0.549 161 A N -0.214 122.587 122.820 -0.032 0.000 2.308 161 A HA 0.685 5.002 4.320 -0.005 0.000 0.217 161 A C 1.250 178.783 177.584 -0.086 0.000 1.216 161 A CA 1.585 53.592 52.037 -0.050 0.000 0.864 161 A CB -0.007 18.968 19.000 -0.042 0.000 0.902 161 A HN 1.310 nan 8.150 nan 0.000 0.499 162 S N 0.259 115.909 115.700 -0.083 0.000 2.562 162 S HA 0.543 5.010 4.470 -0.005 0.000 0.275 162 S C -0.074 174.430 174.600 -0.159 0.000 1.281 162 S CA -0.421 57.698 58.200 -0.134 0.000 1.045 162 S CB 0.916 64.072 63.200 -0.073 0.000 0.962 162 S HN 0.386 nan 8.310 nan 0.000 0.503 163 L N 2.092 123.145 121.223 -0.284 0.000 2.380 163 L HA 0.247 4.583 4.340 -0.005 0.000 0.273 163 L C -0.076 176.733 176.870 -0.103 0.000 1.138 163 L CA -0.690 54.019 54.840 -0.219 0.000 0.832 163 L CB 0.225 42.067 42.059 -0.362 0.000 1.124 163 L HN 0.641 nan 8.230 nan 0.000 0.454 164 c N 4.095 122.665 118.600 -0.051 0.000 2.632 164 c HA 0.091 4.658 4.570 -0.005 0.000 0.415 164 c C 2.175 176.232 174.090 -0.056 0.000 1.332 164 c CA -0.522 55.783 56.329 -0.041 0.000 1.874 164 c CB -0.382 42.131 42.510 0.006 0.000 2.596 164 c HN 0.758 nan 8.230 nan 0.000 0.590 165 I N 2.397 122.839 120.570 -0.214 0.000 2.286 165 I HA -0.174 3.993 4.170 -0.005 0.000 0.248 165 I C 1.932 178.004 176.117 -0.076 0.000 1.115 165 I CA 1.419 62.520 61.300 -0.331 0.000 1.392 165 I CB -0.170 37.262 38.000 -0.947 0.000 1.065 165 I HN 0.643 nan 8.210 nan 0.000 0.418 166 M N 0.667 120.242 119.600 -0.041 0.000 2.639 166 M HA 0.090 4.567 4.480 -0.005 0.000 0.220 166 M C 0.596 176.981 176.300 0.142 0.000 1.155 166 M CA 0.297 55.590 55.300 -0.010 0.000 1.003 166 M CB -1.332 31.261 32.600 -0.012 0.000 1.725 166 M HN 0.076 nan 8.290 nan 0.000 0.489 167 R N 1.652 122.206 120.500 0.091 0.000 2.679 167 R HA 0.003 4.339 4.340 -0.005 0.000 0.268 167 R C -1.057 175.171 176.300 -0.119 0.000 1.044 167 R CA -0.853 55.250 56.100 0.005 0.000 1.105 167 R CB 0.234 30.523 30.300 -0.018 0.000 0.989 167 R HN 0.046 nan 8.270 nan 0.000 0.447 168 P HA -0.069 nan 4.420 nan 0.000 0.222 168 P C 0.231 177.314 177.300 -0.360 0.000 1.147 168 P CA 0.997 63.678 63.100 -0.699 0.000 0.790 168 P CB 0.396 31.838 31.700 -0.429 0.000 0.780 169 G N -0.056 108.613 108.800 -0.219 0.000 2.519 169 G HA2 0.505 4.461 3.960 -0.005 0.000 0.307 169 G HA3 0.505 4.461 3.960 -0.005 0.000 0.307 169 G C -1.749 173.060 174.900 -0.151 0.000 1.266 169 G CA -0.478 44.517 45.100 -0.176 0.000 0.970 169 G HN 0.095 nan 8.290 nan 0.000 0.481 170 L N 1.351 122.476 121.223 -0.164 0.000 2.281 170 L HA 0.639 4.976 4.340 -0.005 0.000 0.285 170 L C 0.160 176.999 176.870 -0.052 0.000 1.074 170 L CA 0.011 54.779 54.840 -0.121 0.000 0.817 170 L CB 1.067 43.020 42.059 -0.177 0.000 1.168 170 L HN 0.411 nan 8.230 nan 0.000 0.434 171 T N 4.685 119.248 114.554 0.014 0.000 2.823 171 T HA 0.407 4.753 4.350 -0.005 0.000 0.279 171 T C -0.359 174.397 174.700 0.094 0.000 0.998 171 T CA -0.807 61.306 62.100 0.022 0.000 0.994 171 T CB 1.170 70.036 68.868 -0.004 0.000 0.960 171 T HN 0.456 nan 8.240 nan 0.000 0.448 172 K N 1.607 122.045 120.400 0.062 0.000 2.298 172 K HA 0.586 4.903 4.320 -0.005 0.000 0.280 172 K C 0.393 177.021 176.600 0.047 0.000 1.032 172 K CA -0.461 55.885 56.287 0.098 0.000 0.958 172 K CB 0.868 33.397 32.500 0.049 0.000 0.978 172 K HN 0.793 nan 8.250 nan 0.000 0.472 173 G N 1.176 110.022 108.800 0.077 0.000 2.600 173 G HA2 0.264 4.221 3.960 -0.005 0.000 0.293 173 G HA3 0.264 4.221 3.960 -0.005 0.000 0.293 173 G C -0.591 174.290 174.900 -0.032 0.000 1.408 173 G CA -0.747 44.277 45.100 -0.126 0.000 0.782 173 G HN 0.545 nan 8.290 nan 0.000 0.482 174 R N -0.838 119.607 120.500 -0.091 0.000 2.437 174 R HA 0.452 4.789 4.340 -0.005 0.000 0.257 174 R C 0.330 176.646 176.300 0.026 0.000 0.927 174 R CA 0.200 56.316 56.100 0.027 0.000 1.078 174 R CB 1.118 31.431 30.300 0.021 0.000 1.161 174 R HN 0.304 nan 8.270 nan 0.000 0.529 175 S N 0.126 115.718 115.700 -0.180 0.000 2.677 175 S HA 0.514 4.981 4.470 -0.005 0.000 0.283 175 S C -1.753 172.629 174.600 -0.363 0.000 1.159 175 S CA -0.518 57.618 58.200 -0.107 0.000 1.001 175 S CB 0.554 63.709 63.200 -0.075 0.000 1.032 175 S HN 0.118 nan 8.310 nan 0.000 0.487 176 Y N 1.839 122.151 120.300 0.019 0.000 2.477 176 Y HA 0.657 5.203 4.550 -0.006 0.000 0.347 176 Y C 0.328 176.146 175.900 -0.136 0.000 0.981 176 Y CA -0.740 57.266 58.100 -0.156 0.000 1.033 176 Y CB 1.899 40.097 38.460 -0.435 0.000 1.245 176 Y HN 0.566 nan 8.280 nan 0.000 0.455 177 E N 1.118 121.269 120.200 -0.082 0.000 2.433 177 E HA 0.414 4.761 4.350 -0.005 0.000 0.278 177 E C -1.817 174.653 176.600 -0.218 0.000 0.976 177 E CA -1.054 55.289 56.400 -0.094 0.000 0.793 177 E CB 2.271 31.985 29.700 0.023 0.000 1.311 177 E HN 0.314 nan 8.360 nan 0.000 0.460 178 F N 1.771 121.693 119.950 -0.046 0.000 2.410 178 F HA 0.162 4.687 4.527 -0.005 0.000 0.348 178 F C 1.154 176.952 175.800 -0.003 0.000 1.106 178 F CA -0.278 57.682 58.000 -0.066 0.000 1.163 178 F CB 1.100 40.031 39.000 -0.115 0.000 1.129 178 F HN 0.304 nan 8.300 nan 0.000 0.516 179 S N 1.535 117.362 115.700 0.211 0.000 2.617 179 S HA 0.093 4.560 4.470 -0.005 0.000 0.259 179 S C 0.881 175.586 174.600 0.175 0.000 1.301 179 S CA -0.711 57.581 58.200 0.153 0.000 0.984 179 S CB 0.743 64.021 63.200 0.130 0.000 0.954 179 S HN 0.608 nan 8.310 nan 0.000 0.572 180 D N 0.699 121.185 120.400 0.142 0.000 2.144 180 D HA -0.084 4.553 4.640 -0.005 0.000 0.199 180 D C 1.304 177.739 176.300 0.226 0.000 0.984 180 D CA 1.257 55.366 54.000 0.181 0.000 0.834 180 D CB -0.463 40.413 40.800 0.126 0.000 0.955 180 D HN 0.575 nan 8.370 nan 0.000 0.465 181 D N 0.150 120.625 120.400 0.126 0.000 2.104 181 D HA -0.093 4.544 4.640 -0.005 0.000 0.194 181 D C 2.155 178.558 176.300 0.172 0.000 0.994 181 D CA 0.870 54.897 54.000 0.043 0.000 0.830 181 D CB -0.340 40.514 40.800 0.091 0.000 0.959 181 D HN -0.009 nan 8.370 nan 0.000 0.452 182 S N -0.014 115.874 115.700 0.313 0.000 2.370 182 S HA -0.157 4.310 4.470 -0.005 0.000 0.226 182 S C 2.037 176.769 174.600 0.220 0.000 1.033 182 S CA 0.937 59.340 58.200 0.339 0.000 1.011 182 S CB -0.193 63.164 63.200 0.262 0.000 0.852 182 S HN 0.296 nan 8.310 nan 0.000 0.457 183 M N 0.279 119.977 119.600 0.163 0.000 2.213 183 M HA -0.119 4.358 4.480 -0.005 0.000 0.263 183 M C 2.006 178.337 176.300 0.051 0.000 1.062 183 M CA 1.301 56.662 55.300 0.102 0.000 1.105 183 M CB -0.468 32.167 32.600 0.059 0.000 1.385 183 M HN 0.410 nan 8.290 nan 0.000 0.417 184 H N -1.441 117.652 119.070 0.039 0.000 2.372 184 H HA -0.081 4.472 4.556 -0.005 0.000 0.301 184 H C 1.925 177.262 175.328 0.015 0.000 1.065 184 H CA 1.479 57.512 56.048 -0.026 0.000 1.364 184 H CB -0.098 29.586 29.762 -0.130 0.000 1.406 184 H HN 0.355 nan 8.280 nan 0.000 0.521 185 Y N 0.203 120.621 120.300 0.198 0.000 2.128 185 Y HA -0.296 4.250 4.550 -0.006 0.000 0.284 185 Y C 2.721 178.730 175.900 0.183 0.000 1.154 185 Y CA 1.576 59.772 58.100 0.160 0.000 1.149 185 Y CB -0.853 37.678 38.460 0.119 0.000 0.976 185 Y HN 0.203 nan 8.280 nan 0.000 0.505 186 Y N 0.951 121.378 120.300 0.212 0.000 2.163 186 Y HA -0.221 4.326 4.550 -0.006 0.000 0.288 186 Y C 2.432 178.438 175.900 0.176 0.000 1.136 186 Y CA 1.927 60.116 58.100 0.148 0.000 1.147 186 Y CB -0.672 37.801 38.460 0.022 0.000 0.987 186 Y HN 0.263 nan 8.280 nan 0.000 0.509 187 E N 0.058 120.177 120.200 -0.134 0.000 2.118 187 E HA -0.298 4.049 4.350 -0.005 0.000 0.195 187 E C 2.474 178.994 176.600 -0.133 0.000 0.992 187 E CA 1.360 57.606 56.400 -0.256 0.000 0.804 187 E CB -0.223 29.369 29.700 -0.179 0.000 0.741 187 E HN 0.484 nan 8.360 nan 0.000 0.458 188 R N -0.529 119.979 120.500 0.012 0.000 2.090 188 R HA -0.135 4.201 4.340 -0.005 0.000 0.228 188 R C 2.271 178.646 176.300 0.125 0.000 1.110 188 R CA 1.240 57.381 56.100 0.067 0.000 0.973 188 R CB -0.398 29.975 30.300 0.123 0.000 0.869 188 R HN 0.220 nan 8.270 nan 0.000 0.440 189 F N 1.226 121.206 119.950 0.050 0.000 2.126 189 F HA -0.207 4.317 4.527 -0.005 0.000 0.299 189 F C 1.675 177.523 175.800 0.080 0.000 1.096 189 F CA 1.524 59.602 58.000 0.130 0.000 1.255 189 F CB -0.293 38.765 39.000 0.096 0.000 0.997 189 F HN -0.004 nan 8.300 nan 0.000 0.479 190 L N -0.156 120.977 121.223 -0.150 0.000 2.012 190 L HA -0.270 4.067 4.340 -0.005 0.000 0.210 190 L C 2.491 179.245 176.870 -0.192 0.000 1.073 190 L CA 1.722 56.408 54.840 -0.256 0.000 0.748 190 L CB -0.665 41.214 42.059 -0.299 0.000 0.891 190 L HN 0.096 nan 8.230 nan 0.000 0.431 191 K N -0.253 120.068 120.400 -0.133 0.000 2.002 191 K HA -0.227 4.090 4.320 -0.005 0.000 0.209 191 K C 2.060 178.591 176.600 -0.115 0.000 1.048 191 K CA 1.387 57.613 56.287 -0.101 0.000 0.930 191 K CB -0.374 32.086 32.500 -0.068 0.000 0.714 191 K HN 0.241 nan 8.250 nan 0.000 0.438 192 Q N -0.898 118.836 119.800 -0.111 0.000 2.020 192 Q HA -0.164 4.173 4.340 -0.005 0.000 0.202 192 Q C 1.516 177.310 176.000 -0.344 0.000 0.982 192 Q CA 1.711 57.387 55.803 -0.212 0.000 0.838 192 Q CB -0.044 28.572 28.738 -0.203 0.000 0.899 192 Q HN 0.416 nan 8.270 nan 0.000 0.423 193 Y N 0.038 120.141 120.300 -0.328 0.000 2.490 193 Y HA 0.155 4.702 4.550 -0.005 0.000 0.285 193 Y C 0.162 175.894 175.900 -0.280 0.000 1.117 193 Y CA 0.300 58.193 58.100 -0.346 0.000 1.262 193 Y CB 0.390 38.507 38.460 -0.572 0.000 1.043 193 Y HN 0.005 nan 8.280 nan 0.000 0.553 194 K N -0.127 120.188 120.400 -0.141 0.000 3.540 194 K HA -0.198 4.119 4.320 -0.005 0.000 0.274 194 K C -2.847 173.716 176.600 -0.062 0.000 0.890 194 K CA 0.094 56.322 56.287 -0.099 0.000 0.701 194 K CB -1.505 30.951 32.500 -0.072 0.000 1.523 194 K HN 0.223 nan 8.250 nan 0.000 0.450 195 P HA -0.085 nan 4.420 nan 0.000 0.262 195 P C 0.429 177.742 177.300 0.021 0.000 1.199 195 P CA -0.006 63.089 63.100 -0.008 0.000 0.763 195 P CB 1.080 32.799 31.700 0.032 0.000 0.790 196 Q N 2.582 122.395 119.800 0.022 0.000 2.137 196 Q HA -0.136 4.201 4.340 -0.005 0.000 0.198 196 Q C 1.779 177.803 176.000 0.040 0.000 0.960 196 Q CA 1.441 57.259 55.803 0.026 0.000 0.847 196 Q CB -0.225 28.522 28.738 0.015 0.000 0.915 196 Q HN 0.688 nan 8.270 nan 0.000 0.448 197 c N 0.530 119.154 118.600 0.039 0.000 2.411 197 c HA -0.083 4.484 4.570 -0.005 0.000 0.279 197 c C 2.144 176.277 174.090 0.071 0.000 1.288 197 c CA 0.423 56.777 56.329 0.041 0.000 1.764 197 c CB -1.390 41.132 42.510 0.021 0.000 1.974 197 c HN 0.631 nan 8.230 nan 0.000 0.498 198 I N -1.544 119.083 120.570 0.095 0.000 3.806 198 I HA 0.280 4.447 4.170 -0.005 0.000 0.321 198 I C 1.339 177.563 176.117 0.179 0.000 1.315 198 I CA 0.186 61.566 61.300 0.133 0.000 1.148 198 I CB -0.336 37.746 38.000 0.136 0.000 1.028 198 I HN 0.162 nan 8.210 nan 0.000 0.415 199 L N 1.415 122.729 121.223 0.152 0.000 2.416 199 L HA 0.147 4.483 4.340 -0.005 0.000 0.216 199 L C 1.204 178.191 176.870 0.195 0.000 1.098 199 L CA 0.424 55.372 54.840 0.180 0.000 0.840 199 L CB -0.511 41.612 42.059 0.107 0.000 0.981 199 L HN 0.498 nan 8.230 nan 0.000 0.462 200 N N 1.169 119.935 118.700 0.109 0.000 2.497 200 N HA -0.029 4.707 4.740 -0.005 0.000 0.271 200 N C -0.185 175.226 175.510 -0.164 0.000 1.142 200 N CA -0.231 52.817 53.050 -0.003 0.000 0.965 200 N CB 0.935 39.414 38.487 -0.012 0.000 1.077 200 N HN 0.039 nan 8.380 nan 0.000 0.462 201 K N 3.083 123.230 120.400 -0.421 0.000 2.349 201 K HA 0.217 4.534 4.320 -0.005 0.000 0.289 201 K C -1.974 174.387 176.600 -0.398 0.000 1.064 201 K CA -1.088 54.662 56.287 -0.896 0.000 0.947 201 K CB 0.233 32.268 32.500 -0.774 0.000 1.007 201 K HN 0.446 nan 8.250 nan 0.000 0.478 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 202 P CB 0.000 31.714 31.700 0.024 0.000 0.726