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 3hgi_1_A DATA FIRST_RESID 23 DATA SEQUENCE ERATADTSPE RLAAIAKDAL GALNDVILKH GVTYPEYRVF KQWLIDVGEG DATA SEQUENCE GEWPLFLDVF IEHSVEEVLA RSRKGTMGSI EGPYYIENSP ELPSKCTLPM DATA SEQUENCE REEDEKITPL VFSGQVTDLD GNGLAGAKVE LWHADNDGYY SQFAPHLPEW DATA SEQUENCE NLRGTIIADE EGRYEITTIQ PAPYQIPTDG PTGQFIEAQN GHPWRPAHLH DATA SEQUENCE LIVSAPGKES VTTQLYFKGG EWIDSDVASA TKPELILDPK TGDDGKNYVT DATA SEQUENCE YNFVLDPA 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.597 176.600 -0.005 0.000 1.382 23 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 23 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 24 R N 0.389 120.885 120.500 -0.006 0.000 2.474 24 R HA 0.792 5.101 4.340 -0.052 0.000 0.295 24 R C 0.330 176.626 176.300 -0.006 0.000 0.980 24 R CA -0.031 56.064 56.100 -0.008 0.000 0.934 24 R CB 1.869 32.163 30.300 -0.011 0.000 1.101 24 R HN 0.464 nan 8.270 nan 0.000 0.469 25 A N 1.545 124.361 122.820 -0.006 0.000 2.466 25 A HA 0.220 4.509 4.320 -0.052 0.000 0.238 25 A C 0.130 177.709 177.584 -0.007 0.000 1.074 25 A CA 0.539 52.573 52.037 -0.004 0.000 0.774 25 A CB 0.622 19.619 19.000 -0.004 0.000 1.015 25 A HN 0.591 nan 8.150 nan 0.000 0.498 26 T N -0.659 113.892 114.554 -0.005 0.000 2.900 26 T HA 0.678 4.996 4.350 -0.052 0.000 0.303 26 T C -0.736 173.962 174.700 -0.004 0.000 1.142 26 T CA 0.322 62.418 62.100 -0.006 0.000 1.007 26 T CB 1.389 70.254 68.868 -0.005 0.000 1.156 26 T HN 1.921 nan 8.240 nan 0.000 0.490 27 A N 2.219 125.036 122.820 -0.006 0.000 2.566 27 A HA 0.751 5.039 4.320 -0.052 0.000 0.292 27 A C -1.754 175.828 177.584 -0.004 0.000 1.112 27 A CA -0.909 51.126 52.037 -0.004 0.000 0.707 27 A CB 1.474 20.471 19.000 -0.005 0.000 1.302 27 A HN 0.881 nan 8.150 nan 0.000 0.409 28 D N 0.754 121.153 120.400 -0.002 0.000 2.454 28 D HA 0.521 5.129 4.640 -0.052 0.000 0.225 28 D C -0.711 175.588 176.300 -0.002 0.000 1.081 28 D CA -0.153 53.846 54.000 -0.002 0.000 0.864 28 D CB 1.187 41.987 40.800 -0.000 0.000 1.040 28 D HN 0.196 nan 8.370 nan 0.000 0.517 29 T N 0.839 115.391 114.554 -0.003 0.000 2.879 29 T HA 0.485 4.804 4.350 -0.052 0.000 0.290 29 T C 0.022 174.721 174.700 -0.003 0.000 0.993 29 T CA -0.945 61.154 62.100 -0.003 0.000 0.975 29 T CB 1.326 70.191 68.868 -0.005 0.000 0.981 29 T HN 0.463 nan 8.240 nan 0.000 0.439 30 S N 3.343 119.042 115.700 -0.002 0.000 2.593 30 S HA 0.288 4.727 4.470 -0.052 0.000 0.269 30 S C -1.748 172.851 174.600 -0.002 0.000 1.334 30 S CA -1.040 57.159 58.200 -0.002 0.000 1.015 30 S CB 0.612 63.812 63.200 -0.001 0.000 0.912 30 S HN 0.310 nan 8.310 nan 0.000 0.541 31 P HA -0.115 nan 4.420 nan 0.000 0.218 31 P C 1.370 178.669 177.300 -0.002 0.000 1.148 31 P CA 1.275 64.374 63.100 -0.003 0.000 0.822 31 P CB 0.059 31.757 31.700 -0.003 0.000 0.784 32 E N -0.134 120.065 120.200 -0.001 0.000 2.072 32 E HA -0.218 4.101 4.350 -0.052 0.000 0.191 32 E C 2.270 178.870 176.600 0.000 0.000 0.985 32 E CA 0.736 57.136 56.400 0.000 0.000 0.801 32 E CB -0.158 29.542 29.700 0.001 0.000 0.750 32 E HN 0.011 nan 8.360 nan 0.000 0.452 33 R N 0.320 120.820 120.500 0.000 0.000 2.066 33 R HA -0.149 4.160 4.340 -0.052 0.000 0.232 33 R C 2.515 178.814 176.300 -0.000 0.000 1.131 33 R CA 1.299 57.399 56.100 0.000 0.000 0.955 33 R CB -0.369 29.931 30.300 0.000 0.000 0.851 33 R HN 0.271 nan 8.270 nan 0.000 0.432 34 L N 0.963 122.185 121.223 -0.002 0.000 2.083 34 L HA -0.012 4.296 4.340 -0.052 0.000 0.209 34 L C 2.305 179.173 176.870 -0.002 0.000 1.083 34 L CA 2.083 56.921 54.840 -0.003 0.000 0.752 34 L CB -0.692 41.363 42.059 -0.006 0.000 0.899 34 L HN 0.301 nan 8.230 nan 0.000 0.433 35 A N -0.514 122.306 122.820 -0.001 0.000 1.940 35 A HA -0.126 4.162 4.320 -0.052 0.000 0.219 35 A C 2.432 180.017 177.584 0.002 0.000 1.176 35 A CA 1.925 53.962 52.037 0.001 0.000 0.631 35 A CB -1.092 17.908 19.000 0.001 0.000 0.814 35 A HN 0.580 nan 8.150 nan 0.000 0.446 36 A N -0.183 122.638 122.820 0.002 0.000 1.872 36 A HA 0.031 4.320 4.320 -0.052 0.000 0.214 36 A C 2.094 179.681 177.584 0.005 0.000 1.187 36 A CA 1.265 53.304 52.037 0.004 0.000 0.614 36 A CB -0.578 18.424 19.000 0.004 0.000 0.826 36 A HN 0.466 nan 8.150 nan 0.000 0.442 37 I N 0.114 120.686 120.570 0.004 0.000 2.118 37 I HA -0.344 3.794 4.170 -0.052 0.000 0.241 37 I C 2.995 179.116 176.117 0.006 0.000 1.070 37 I CA 1.348 62.651 61.300 0.005 0.000 1.327 37 I CB -0.403 37.598 38.000 0.002 0.000 1.034 37 I HN 0.355 nan 8.210 nan 0.000 0.405 38 A N 0.627 123.450 122.820 0.004 0.000 1.877 38 A HA -0.282 4.007 4.320 -0.052 0.000 0.216 38 A C 2.400 179.990 177.584 0.009 0.000 1.186 38 A CA 2.119 54.160 52.037 0.006 0.000 0.620 38 A CB -0.648 18.354 19.000 0.002 0.000 0.822 38 A HN 0.396 nan 8.150 nan 0.000 0.443 39 K N -0.575 119.830 120.400 0.008 0.000 2.044 39 K HA -0.258 4.031 4.320 -0.052 0.000 0.210 39 K C 1.447 178.053 176.600 0.011 0.000 1.049 39 K CA 2.024 58.316 56.287 0.009 0.000 0.927 39 K CB -0.296 32.209 32.500 0.007 0.000 0.713 39 K HN 0.379 nan 8.250 nan 0.000 0.443 40 D N 0.021 120.428 120.400 0.011 0.000 2.117 40 D HA -0.116 4.492 4.640 -0.052 0.000 0.197 40 D C 1.778 178.089 176.300 0.017 0.000 0.987 40 D CA 1.417 55.425 54.000 0.013 0.000 0.829 40 D CB -0.209 40.598 40.800 0.012 0.000 0.961 40 D HN 0.401 nan 8.370 nan 0.000 0.460 41 A N 0.527 123.358 122.820 0.019 0.000 1.872 41 A HA -0.066 4.222 4.320 -0.052 0.000 0.214 41 A C 2.405 180.007 177.584 0.030 0.000 1.187 41 A CA 0.737 52.789 52.037 0.025 0.000 0.614 41 A CB -0.796 18.219 19.000 0.025 0.000 0.826 41 A HN 0.178 nan 8.150 nan 0.000 0.442 42 L N -0.493 120.746 121.223 0.027 0.000 2.012 42 L HA -0.169 4.139 4.340 -0.052 0.000 0.210 42 L C 2.849 179.733 176.870 0.024 0.000 1.073 42 L CA 1.236 56.094 54.840 0.030 0.000 0.748 42 L CB -0.897 41.178 42.059 0.027 0.000 0.891 42 L HN 0.507 nan 8.230 nan 0.000 0.431 43 G N -0.543 108.268 108.800 0.018 0.000 2.442 43 G HA2 -0.267 3.662 3.960 -0.052 0.000 0.219 43 G HA3 -0.267 3.662 3.960 -0.052 0.000 0.219 43 G C 1.753 176.661 174.900 0.014 0.000 1.141 43 G CA 0.880 45.988 45.100 0.013 0.000 0.763 43 G HN 0.489 nan 8.290 nan 0.000 0.554 44 A N 0.581 123.412 122.820 0.018 0.000 1.877 44 A HA 0.108 4.396 4.320 -0.052 0.000 0.216 44 A C 2.453 180.047 177.584 0.017 0.000 1.186 44 A CA 1.287 53.336 52.037 0.020 0.000 0.620 44 A CB -0.424 18.591 19.000 0.024 0.000 0.822 44 A HN 0.350 nan 8.150 nan 0.000 0.443 45 L N -0.540 120.694 121.223 0.019 0.000 2.017 45 L HA -0.247 4.062 4.340 -0.052 0.000 0.208 45 L C 2.354 179.222 176.870 -0.003 0.000 1.073 45 L CA 1.886 56.731 54.840 0.009 0.000 0.745 45 L CB -0.771 41.309 42.059 0.035 0.000 0.894 45 L HN 0.491 nan 8.230 nan 0.000 0.432 46 N N -0.348 118.355 118.700 0.005 0.000 2.166 46 N HA -0.197 4.512 4.740 -0.052 0.000 0.186 46 N C 1.378 176.883 175.510 -0.007 0.000 1.019 46 N CA 1.220 54.266 53.050 -0.007 0.000 0.856 46 N CB -0.047 38.437 38.487 -0.004 0.000 0.993 46 N HN 0.286 nan 8.380 nan 0.000 0.426 47 D N 0.289 120.691 120.400 0.003 0.000 2.117 47 D HA -0.098 4.510 4.640 -0.052 0.000 0.197 47 D C 2.000 178.315 176.300 0.025 0.000 0.987 47 D CA 0.675 54.680 54.000 0.009 0.000 0.829 47 D CB -0.347 40.461 40.800 0.013 0.000 0.961 47 D HN 0.052 nan 8.370 nan 0.000 0.460 48 V N 1.177 121.111 119.914 0.032 0.000 2.343 48 V HA -0.212 3.876 4.120 -0.052 0.000 0.247 48 V C 2.527 178.668 176.094 0.079 0.000 1.051 48 V CA 1.021 63.366 62.300 0.075 0.000 1.036 48 V CB -0.291 31.533 31.823 0.002 0.000 0.654 48 V HN 0.208 nan 8.190 nan 0.000 0.451 49 I N -0.480 120.090 120.570 -0.000 0.000 2.179 49 I HA -0.268 3.871 4.170 -0.052 0.000 0.242 49 I C 2.281 178.398 176.117 -0.001 0.000 1.088 49 I CA 1.713 62.998 61.300 -0.024 0.000 1.357 49 I CB -0.243 37.717 38.000 -0.067 0.000 1.051 49 I HN 0.272 nan 8.210 nan 0.000 0.409 50 L N 0.389 121.609 121.223 -0.004 0.000 2.093 50 L HA -0.198 4.110 4.340 -0.052 0.000 0.208 50 L C 2.581 179.445 176.870 -0.009 0.000 1.085 50 L CA 1.187 56.021 54.840 -0.010 0.000 0.755 50 L CB -0.560 41.489 42.059 -0.015 0.000 0.904 50 L HN 0.197 nan 8.230 nan 0.000 0.435 51 K N -0.114 120.288 120.400 0.003 0.000 2.057 51 K HA -0.196 4.093 4.320 -0.052 0.000 0.207 51 K C 1.689 178.193 176.600 -0.159 0.000 1.049 51 K CA 1.652 57.896 56.287 -0.071 0.000 0.931 51 K CB -0.022 32.435 32.500 -0.072 0.000 0.714 51 K HN 0.365 nan 8.250 nan 0.000 0.440 52 H N -1.320 117.728 119.070 -0.037 0.000 2.539 52 H HA 0.228 4.753 4.556 -0.052 0.000 0.269 52 H C 0.542 175.849 175.328 -0.035 0.000 0.980 52 H CA 0.588 56.614 56.048 -0.037 0.000 1.152 52 H CB 0.898 30.632 29.762 -0.047 0.000 1.407 52 H HN 0.509 nan 8.280 nan 0.000 0.564 53 G N 1.184 110.010 108.800 0.045 0.000 2.323 53 G HA2 -0.300 3.629 3.960 -0.052 0.000 0.292 53 G HA3 -0.300 3.629 3.960 -0.052 0.000 0.292 53 G C 0.084 174.996 174.900 0.020 0.000 1.040 53 G CA 0.294 45.405 45.100 0.018 0.000 0.942 53 G HN 0.278 nan 8.290 nan 0.000 0.506 54 V N 1.097 121.017 119.914 0.011 0.000 2.681 54 V HA 0.304 4.392 4.120 -0.052 0.000 0.306 54 V C 1.506 177.579 176.094 -0.034 0.000 1.077 54 V CA 1.039 63.327 62.300 -0.020 0.000 1.224 54 V CB 0.356 32.144 31.823 -0.059 0.000 0.879 54 V HN 0.948 nan 8.190 nan 0.000 0.494 55 T N 2.001 116.556 114.554 0.001 0.000 2.927 55 T HA 0.401 4.720 4.350 -0.052 0.000 0.281 55 T C 0.737 175.471 174.700 0.057 0.000 0.998 55 T CA -0.389 61.734 62.100 0.039 0.000 1.019 55 T CB 0.813 69.725 68.868 0.075 0.000 1.061 55 T HN 0.400 nan 8.240 nan 0.000 0.518 56 Y N 1.423 121.771 120.300 0.080 0.000 2.181 56 Y HA 0.061 4.579 4.550 -0.052 0.000 0.288 56 Y C -0.612 175.387 175.900 0.165 0.000 1.146 56 Y CA 1.541 59.721 58.100 0.134 0.000 1.164 56 Y CB -1.400 37.117 38.460 0.094 0.000 0.982 56 Y HN 0.564 nan 8.280 nan 0.000 0.515 57 P HA -0.157 nan 4.420 nan 0.000 0.217 57 P C 0.953 178.342 177.300 0.149 0.000 1.150 57 P CA 1.855 65.061 63.100 0.177 0.000 0.832 57 P CB 0.011 31.784 31.700 0.121 0.000 0.787 58 E N -1.652 118.626 120.200 0.129 0.000 2.077 58 E HA -0.239 4.080 4.350 -0.052 0.000 0.193 58 E C 1.994 178.699 176.600 0.176 0.000 0.989 58 E CA 1.011 57.475 56.400 0.106 0.000 0.800 58 E CB -0.710 29.021 29.700 0.051 0.000 0.746 58 E HN 0.261 nan 8.360 nan 0.000 0.452 59 Y N 1.894 122.225 120.300 0.050 0.000 2.128 59 Y HA -0.244 4.275 4.550 -0.052 0.000 0.284 59 Y C 2.178 178.175 175.900 0.162 0.000 1.154 59 Y CA 1.741 59.897 58.100 0.093 0.000 1.149 59 Y CB -0.135 38.290 38.460 -0.059 0.000 0.976 59 Y HN -0.155 nan 8.280 nan 0.000 0.505 60 R N -0.746 119.821 120.500 0.112 0.000 2.083 60 R HA -0.169 4.140 4.340 -0.052 0.000 0.237 60 R C 2.247 178.555 176.300 0.014 0.000 1.137 60 R CA 1.882 57.990 56.100 0.015 0.000 0.951 60 R CB -0.848 29.518 30.300 0.110 0.000 0.851 60 R HN 0.265 nan 8.270 nan 0.000 0.434 61 V N 0.810 120.772 119.914 0.080 0.000 2.287 61 V HA -0.289 3.800 4.120 -0.052 0.000 0.248 61 V C 1.954 178.140 176.094 0.153 0.000 1.053 61 V CA 2.047 64.407 62.300 0.100 0.000 1.027 61 V CB -0.575 31.305 31.823 0.094 0.000 0.646 61 V HN 0.292 nan 8.190 nan 0.000 0.447 62 F N 0.881 120.824 119.950 -0.012 0.000 2.126 62 F HA -0.257 4.238 4.527 -0.053 0.000 0.299 62 F C 2.555 178.373 175.800 0.030 0.000 1.096 62 F CA 2.314 60.319 58.000 0.010 0.000 1.255 62 F CB -0.088 38.898 39.000 -0.024 0.000 0.997 62 F HN 0.011 nan 8.300 nan 0.000 0.479 63 K N -0.045 120.195 120.400 -0.265 0.000 2.057 63 K HA -0.266 4.023 4.320 -0.052 0.000 0.206 63 K C 2.185 178.664 176.600 -0.202 0.000 1.050 63 K CA 1.640 57.703 56.287 -0.374 0.000 0.935 63 K CB -0.253 32.002 32.500 -0.409 0.000 0.715 63 K HN 0.248 nan 8.250 nan 0.000 0.439 64 Q N -0.210 119.538 119.800 -0.088 0.000 2.167 64 Q HA -0.164 4.144 4.340 -0.052 0.000 0.202 64 Q C 1.552 177.534 176.000 -0.029 0.000 0.970 64 Q CA 1.706 57.482 55.803 -0.046 0.000 0.855 64 Q CB -0.386 28.353 28.738 0.001 0.000 0.911 64 Q HN 0.506 nan 8.270 nan 0.000 0.438 65 W N -0.132 121.072 121.300 -0.160 0.000 2.381 65 W HA -0.083 4.545 4.660 -0.054 0.000 0.301 65 W C 1.341 177.705 176.519 -0.259 0.000 1.205 65 W CA 1.297 58.545 57.345 -0.162 0.000 1.285 65 W CB -0.267 29.142 29.460 -0.085 0.000 1.133 65 W HN 0.178 nan 8.180 nan 0.000 0.521 66 L N 0.430 121.500 121.223 -0.255 0.000 2.012 66 L HA -0.279 4.030 4.340 -0.052 0.000 0.210 66 L C 2.455 179.127 176.870 -0.330 0.000 1.073 66 L CA 1.786 56.386 54.840 -0.400 0.000 0.748 66 L CB -0.914 40.974 42.059 -0.284 0.000 0.891 66 L HN 0.028 nan 8.230 nan 0.000 0.431 67 I N -0.268 120.159 120.570 -0.237 0.000 2.163 67 I HA -0.323 3.815 4.170 -0.052 0.000 0.243 67 I C 2.112 178.088 176.117 -0.235 0.000 1.085 67 I CA 1.323 62.517 61.300 -0.175 0.000 1.347 67 I CB -0.527 37.399 38.000 -0.124 0.000 1.044 67 I HN 0.285 nan 8.210 nan 0.000 0.408 68 D N 0.595 120.815 120.400 -0.300 0.000 2.149 68 D HA -0.140 4.468 4.640 -0.052 0.000 0.198 68 D C 2.377 178.393 176.300 -0.473 0.000 0.990 68 D CA 1.135 54.942 54.000 -0.322 0.000 0.839 68 D CB -0.424 40.209 40.800 -0.278 0.000 0.948 68 D HN 0.182 nan 8.370 nan 0.000 0.460 69 V N 0.972 120.414 119.914 -0.787 0.000 2.343 69 V HA -0.168 3.921 4.120 -0.052 0.000 0.247 69 V C 2.533 178.189 176.094 -0.730 0.000 1.051 69 V CA 2.092 63.779 62.300 -1.023 0.000 1.036 69 V CB -0.963 29.760 31.823 -1.833 0.000 0.654 69 V HN 0.260 nan 8.190 nan 0.000 0.451 70 G N -0.627 107.905 108.800 -0.447 0.000 2.394 70 G HA2 -0.185 3.743 3.960 -0.052 0.000 0.214 70 G HA3 -0.185 3.743 3.960 -0.052 0.000 0.214 70 G C 1.420 176.261 174.900 -0.097 0.000 1.176 70 G CA 0.627 45.675 45.100 -0.088 0.000 0.786 70 G HN 0.556 nan 8.290 nan 0.000 0.533 71 E N 0.258 120.381 120.200 -0.127 0.000 2.209 71 E HA -0.071 4.248 4.350 -0.052 0.000 0.196 71 E C 2.457 178.996 176.600 -0.102 0.000 0.993 71 E CA 0.633 56.975 56.400 -0.097 0.000 0.819 71 E CB -0.160 29.484 29.700 -0.095 0.000 0.745 71 E HN 0.419 nan 8.360 nan 0.000 0.477 72 G N 0.030 108.736 108.800 -0.156 0.000 2.985 72 G HA2 0.155 4.084 3.960 -0.052 0.000 0.209 72 G HA3 0.155 4.084 3.960 -0.052 0.000 0.209 72 G C 1.038 175.879 174.900 -0.099 0.000 1.165 72 G CA 0.133 45.155 45.100 -0.131 0.000 0.776 72 G HN 0.344 nan 8.290 nan 0.000 0.541 73 G N 0.353 109.101 108.800 -0.085 0.000 2.225 73 G HA2 -0.272 3.656 3.960 -0.052 0.000 0.267 73 G HA3 -0.272 3.656 3.960 -0.052 0.000 0.267 73 G C 0.555 175.427 174.900 -0.047 0.000 1.024 73 G CA 0.564 45.644 45.100 -0.032 0.000 0.784 73 G HN 0.552 nan 8.290 nan 0.000 0.507 74 E N -1.509 118.585 120.200 -0.177 0.000 2.451 74 E HA 0.193 4.511 4.350 -0.052 0.000 0.194 74 E C 1.565 178.044 176.600 -0.201 0.000 1.027 74 E CA -0.607 55.682 56.400 -0.185 0.000 0.914 74 E CB 0.067 29.636 29.700 -0.218 0.000 1.054 74 E HN 0.787 nan 8.360 nan 0.000 0.461 75 W N 1.189 122.479 121.300 -0.015 0.000 2.379 75 W HA -0.075 4.554 4.660 -0.052 0.000 0.307 75 W C -0.780 175.778 176.519 0.066 0.000 1.200 75 W CA 0.676 58.033 57.345 0.020 0.000 1.297 75 W CB -1.080 28.367 29.460 -0.023 0.000 1.140 75 W HN 0.200 nan 8.180 nan 0.000 0.507 76 P HA -0.234 nan 4.420 nan 0.000 0.214 76 P C 1.710 179.043 177.300 0.055 0.000 1.163 76 P CA 1.403 64.568 63.100 0.109 0.000 0.883 76 P CB -0.348 31.374 31.700 0.037 0.000 0.788 77 L N -1.405 119.836 121.223 0.031 0.000 1.989 77 L HA -0.172 4.137 4.340 -0.052 0.000 0.211 77 L C 2.344 179.262 176.870 0.081 0.000 1.071 77 L CA 1.917 56.761 54.840 0.005 0.000 0.749 77 L CB -1.458 40.617 42.059 0.026 0.000 0.890 77 L HN -0.141 nan 8.230 nan 0.000 0.431 78 F N -0.730 119.252 119.950 0.054 0.000 2.146 78 F HA -0.174 4.322 4.527 -0.051 0.000 0.298 78 F C 2.049 178.014 175.800 0.276 0.000 1.096 78 F CA 1.695 59.809 58.000 0.190 0.000 1.275 78 F CB -0.206 38.832 39.000 0.063 0.000 1.008 78 F HN 0.051 nan 8.300 nan 0.000 0.480 79 L N -0.083 121.382 121.223 0.404 0.000 2.056 79 L HA -0.208 4.101 4.340 -0.052 0.000 0.207 79 L C 2.008 178.929 176.870 0.085 0.000 1.078 79 L CA 1.435 56.453 54.840 0.296 0.000 0.749 79 L CB -0.805 41.455 42.059 0.335 0.000 0.901 79 L HN 0.045 nan 8.230 nan 0.000 0.433 80 D N -0.576 119.842 120.400 0.029 0.000 2.219 80 D HA -0.117 4.492 4.640 -0.052 0.000 0.205 80 D C 2.297 178.535 176.300 -0.103 0.000 0.970 80 D CA 0.843 54.824 54.000 -0.032 0.000 0.851 80 D CB -0.057 40.704 40.800 -0.066 0.000 0.943 80 D HN 0.090 nan 8.370 nan 0.000 0.488 81 V N 0.006 119.780 119.914 -0.234 0.000 2.283 81 V HA -0.162 3.927 4.120 -0.052 0.000 0.243 81 V C 1.746 177.500 176.094 -0.567 0.000 1.039 81 V CA 1.305 63.304 62.300 -0.500 0.000 1.016 81 V CB -0.352 30.974 31.823 -0.827 0.000 0.650 81 V HN 0.074 nan 8.190 nan 0.000 0.449 82 F N -1.569 118.263 119.950 -0.196 0.000 2.714 82 F HA 0.279 4.776 4.527 -0.050 0.000 0.294 82 F C 1.802 177.621 175.800 0.030 0.000 1.120 82 F CA 0.437 58.352 58.000 -0.141 0.000 1.398 82 F CB 0.160 38.858 39.000 -0.503 0.000 1.120 82 F HN 0.040 nan 8.300 nan 0.000 0.589 83 I N -1.348 119.291 120.570 0.114 0.000 4.197 83 I HA 0.014 4.152 4.170 -0.052 0.000 0.307 83 I C 2.073 178.128 176.117 -0.103 0.000 1.236 83 I CA 0.485 61.792 61.300 0.011 0.000 1.321 83 I CB -0.659 37.396 38.000 0.091 0.000 1.309 83 I HN 0.064 nan 8.210 nan 0.000 0.450 84 E N 1.570 121.763 120.200 -0.012 0.000 2.110 84 E HA -0.273 4.046 4.350 -0.052 0.000 0.193 84 E C 2.139 178.717 176.600 -0.036 0.000 0.988 84 E CA 1.820 58.212 56.400 -0.014 0.000 0.804 84 E CB -0.113 29.600 29.700 0.022 0.000 0.745 84 E HN 0.712 nan 8.360 nan 0.000 0.458 85 H N -1.218 117.854 119.070 0.003 0.000 2.390 85 H HA -0.013 4.512 4.556 -0.051 0.000 0.298 85 H C 2.068 177.407 175.328 0.019 0.000 1.106 85 H CA 1.625 57.677 56.048 0.007 0.000 1.297 85 H CB -0.391 29.367 29.762 -0.006 0.000 1.375 85 H HN -0.060 nan 8.280 nan 0.000 0.509 86 S N 0.187 115.586 115.700 -0.501 0.000 2.402 86 S HA -0.087 4.352 4.470 -0.052 0.000 0.229 86 S C 2.258 176.800 174.600 -0.097 0.000 1.021 86 S CA 0.952 59.006 58.200 -0.243 0.000 0.974 86 S CB -0.168 62.872 63.200 -0.268 0.000 0.800 86 S HN 0.317 nan 8.310 nan 0.000 0.484 87 V N 1.905 121.768 119.914 -0.085 0.000 2.427 87 V HA -0.100 3.989 4.120 -0.052 0.000 0.248 87 V C 2.631 178.721 176.094 -0.006 0.000 1.051 87 V CA 1.512 63.793 62.300 -0.032 0.000 1.048 87 V CB -0.494 31.317 31.823 -0.019 0.000 0.666 87 V HN 0.417 nan 8.190 nan 0.000 0.456 88 E N 0.601 120.805 120.200 0.006 0.000 2.107 88 E HA -0.236 4.083 4.350 -0.052 0.000 0.191 88 E C 2.224 178.844 176.600 0.033 0.000 0.982 88 E CA 1.381 57.798 56.400 0.030 0.000 0.809 88 E CB -0.026 29.704 29.700 0.050 0.000 0.756 88 E HN 0.728 nan 8.360 nan 0.000 0.459 89 E N -0.009 120.210 120.200 0.031 0.000 2.130 89 E HA -0.160 4.159 4.350 -0.052 0.000 0.196 89 E C 2.138 178.753 176.600 0.025 0.000 0.998 89 E CA 1.382 57.803 56.400 0.036 0.000 0.806 89 E CB 0.168 29.893 29.700 0.042 0.000 0.738 89 E HN 0.089 nan 8.360 nan 0.000 0.459 90 V N 1.109 121.031 119.914 0.013 0.000 2.261 90 V HA -0.270 3.819 4.120 -0.052 0.000 0.246 90 V C 2.439 178.543 176.094 0.017 0.000 1.047 90 V CA 1.731 64.038 62.300 0.012 0.000 1.015 90 V CB -0.565 31.261 31.823 0.005 0.000 0.642 90 V HN 0.366 nan 8.190 nan 0.000 0.446 91 L N 1.094 122.329 121.223 0.019 0.000 2.079 91 L HA -0.100 4.209 4.340 -0.052 0.000 0.210 91 L C 2.414 179.301 176.870 0.029 0.000 1.081 91 L CA 2.346 57.199 54.840 0.023 0.000 0.752 91 L CB -0.968 41.105 42.059 0.024 0.000 0.896 91 L HN 0.227 nan 8.230 nan 0.000 0.433 92 A N -0.278 122.562 122.820 0.034 0.000 2.024 92 A HA -0.249 4.040 4.320 -0.052 0.000 0.220 92 A C 2.345 179.950 177.584 0.034 0.000 1.164 92 A CA 1.851 53.911 52.037 0.039 0.000 0.643 92 A CB -0.604 18.422 19.000 0.044 0.000 0.806 92 A HN 0.585 nan 8.150 nan 0.000 0.451 93 R N 0.223 120.740 120.500 0.028 0.000 2.120 93 R HA -0.098 4.210 4.340 -0.052 0.000 0.234 93 R C 2.317 178.632 176.300 0.024 0.000 1.123 93 R CA 1.605 57.720 56.100 0.025 0.000 0.975 93 R CB -0.381 29.931 30.300 0.021 0.000 0.866 93 R HN 0.690 nan 8.270 nan 0.000 0.446 94 S N 0.098 115.813 115.700 0.024 0.000 2.562 94 S HA 0.080 4.519 4.470 -0.052 0.000 0.221 94 S C 0.675 175.292 174.600 0.027 0.000 0.975 94 S CA -0.146 58.068 58.200 0.023 0.000 0.918 94 S CB 0.155 63.368 63.200 0.021 0.000 0.772 94 S HN 0.108 nan 8.310 nan 0.000 0.531 95 R N 0.328 120.847 120.500 0.032 0.000 2.664 95 R HA 0.526 4.834 4.340 -0.052 0.000 0.286 95 R C -0.144 176.179 176.300 0.039 0.000 0.967 95 R CA -0.544 55.579 56.100 0.038 0.000 0.933 95 R CB 1.265 31.592 30.300 0.045 0.000 1.146 95 R HN 0.098 nan 8.270 nan 0.000 0.468 96 K N 0.230 120.654 120.400 0.040 0.000 2.380 96 K HA 0.154 4.442 4.320 -0.052 0.000 0.198 96 K C 1.009 177.636 176.600 0.046 0.000 1.070 96 K CA -0.023 56.286 56.287 0.038 0.000 1.040 96 K CB 1.219 33.737 32.500 0.030 0.000 0.903 96 K HN 0.731 nan 8.250 nan 0.000 0.549 97 G N 0.557 109.392 108.800 0.059 0.000 2.514 97 G HA2 0.022 3.951 3.960 -0.052 0.000 0.245 97 G HA3 0.022 3.951 3.960 -0.052 0.000 0.245 97 G C -0.246 174.711 174.900 0.094 0.000 1.488 97 G CA -0.454 44.691 45.100 0.075 0.000 1.063 97 G HN 0.015 nan 8.290 nan 0.000 0.557 98 T N 2.046 116.683 114.554 0.138 0.000 2.933 98 T HA 0.146 4.465 4.350 -0.052 0.000 0.306 98 T C 0.795 175.599 174.700 0.173 0.000 1.045 98 T CA -0.086 62.127 62.100 0.187 0.000 1.143 98 T CB 0.257 69.331 68.868 0.343 0.000 1.003 98 T HN 0.133 nan 8.240 nan 0.000 0.540 99 M N 2.833 122.529 119.600 0.161 0.000 2.250 99 M HA 0.201 4.650 4.480 -0.052 0.000 0.337 99 M C 1.126 177.509 176.300 0.138 0.000 1.161 99 M CA -0.240 55.138 55.300 0.129 0.000 1.088 99 M CB -0.620 32.050 32.600 0.116 0.000 1.639 99 M HN 0.774 nan 8.290 nan 0.000 0.447 100 G N 0.974 109.837 108.800 0.106 0.000 2.547 100 G HA2 0.561 4.490 3.960 -0.052 0.000 0.291 100 G HA3 0.561 4.490 3.960 -0.052 0.000 0.291 100 G C -0.609 174.344 174.900 0.089 0.000 1.211 100 G CA -0.328 44.829 45.100 0.094 0.000 0.950 100 G HN 0.709 nan 8.290 nan 0.000 0.504 101 S N -1.777 113.970 115.700 0.079 0.000 2.752 101 S HA 0.536 4.975 4.470 -0.052 0.000 0.284 101 S C -0.281 174.364 174.600 0.076 0.000 1.189 101 S CA -0.722 57.526 58.200 0.081 0.000 0.835 101 S CB 0.840 64.092 63.200 0.087 0.000 1.192 101 S HN 0.997 nan 8.310 nan 0.000 0.506 102 I N 0.756 121.374 120.570 0.080 0.000 2.634 102 I HA 0.373 4.512 4.170 -0.052 0.000 0.284 102 I C 1.351 177.546 176.117 0.130 0.000 1.124 102 I CA -0.097 61.254 61.300 0.085 0.000 1.417 102 I CB 0.539 38.583 38.000 0.074 0.000 1.396 102 I HN 0.921 nan 8.210 nan 0.000 0.571 103 E N 4.321 124.602 120.200 0.135 0.000 2.033 103 E HA 0.007 4.325 4.350 -0.052 0.000 0.199 103 E C 1.095 177.826 176.600 0.218 0.000 1.011 103 E CA 1.507 58.035 56.400 0.214 0.000 0.815 103 E CB -0.232 29.537 29.700 0.115 0.000 0.755 103 E HN 1.116 nan 8.360 nan 0.000 0.451 104 G N -0.330 108.519 108.800 0.081 0.000 2.796 104 G HA2 -0.177 3.752 3.960 -0.052 0.000 0.571 104 G HA3 -0.177 3.752 3.960 -0.052 0.000 0.571 104 G C -2.268 172.515 174.900 -0.195 0.000 1.370 104 G CA -0.171 44.902 45.100 -0.045 0.000 0.856 104 G HN 0.247 nan 8.290 nan 0.000 0.538 105 P HA 0.229 nan 4.420 nan 0.000 0.261 105 P C 0.198 177.045 177.300 -0.754 0.000 1.352 105 P CA 0.649 63.386 63.100 -0.605 0.000 0.891 105 P CB -0.236 31.046 31.700 -0.697 0.000 1.383 106 Y N -2.249 117.808 120.300 -0.404 0.000 2.557 106 Y HA 0.210 4.729 4.550 -0.053 0.000 0.247 106 Y C 0.801 176.483 175.900 -0.363 0.000 1.164 106 Y CA -1.179 56.531 58.100 -0.650 0.000 1.218 106 Y CB 0.103 37.968 38.460 -0.991 0.000 1.210 106 Y HN -0.158 nan 8.280 nan 0.000 0.529 107 Y N 2.392 122.433 120.300 -0.432 0.000 2.425 107 Y HA 0.402 4.919 4.550 -0.054 0.000 0.331 107 Y C -0.671 174.971 175.900 -0.429 0.000 1.157 107 Y CA -1.011 56.515 58.100 -0.957 0.000 1.372 107 Y CB 0.233 38.230 38.460 -0.771 0.000 1.253 107 Y HN 0.033 nan 8.280 nan 0.000 0.536 108 I N 6.050 125.993 120.570 -1.045 0.000 2.466 108 I HA 0.232 4.371 4.170 -0.052 0.000 0.289 108 I C -0.469 175.116 176.117 -0.887 0.000 1.026 108 I CA -0.700 60.166 61.300 -0.723 0.000 1.078 108 I CB 1.788 39.663 38.000 -0.208 0.000 1.249 108 I HN 0.600 nan 8.210 nan 0.000 0.429 109 E N 4.710 124.495 120.200 -0.691 0.000 2.392 109 E HA 0.105 4.424 4.350 -0.052 0.000 0.259 109 E C 0.216 176.743 176.600 -0.121 0.000 1.108 109 E CA -0.289 55.884 56.400 -0.379 0.000 0.916 109 E CB 0.305 29.901 29.700 -0.172 0.000 0.989 109 E HN 0.630 nan 8.360 nan 0.000 0.432 110 N N 0.737 119.375 118.700 -0.103 0.000 2.735 110 N HA -0.191 4.518 4.740 -0.052 0.000 0.248 110 N C -0.781 174.518 175.510 -0.352 0.000 1.083 110 N CA 0.148 53.119 53.050 -0.131 0.000 0.703 110 N CB -0.537 37.913 38.487 -0.061 0.000 1.005 110 N HN 0.528 nan 8.380 nan 0.000 0.550 111 S N -0.085 115.352 115.700 -0.438 0.000 2.560 111 S HA 0.327 4.765 4.470 -0.052 0.000 0.284 111 S C -2.340 171.855 174.600 -0.675 0.000 1.327 111 S CA -0.956 56.693 58.200 -0.918 0.000 1.055 111 S CB 1.214 64.200 63.200 -0.357 0.000 0.868 111 S HN 0.072 nan 8.310 nan 0.000 0.506 112 P HA 0.109 nan 4.420 nan 0.000 0.265 112 P C -0.297 176.849 177.300 -0.256 0.000 1.193 112 P CA 0.003 62.817 63.100 -0.476 0.000 0.765 112 P CB 0.196 31.610 31.700 -0.478 0.000 0.823 113 E N 2.328 122.428 120.200 -0.167 0.000 2.383 113 E HA 0.282 4.601 4.350 -0.052 0.000 0.264 113 E C -0.291 176.275 176.600 -0.057 0.000 1.050 113 E CA -0.200 56.147 56.400 -0.089 0.000 0.896 113 E CB 0.310 29.974 29.700 -0.061 0.000 0.982 113 E HN 0.352 nan 8.360 nan 0.000 0.424 114 L N 3.000 124.210 121.223 -0.020 0.000 2.388 114 L HA 0.468 4.777 4.340 -0.052 0.000 0.264 114 L C -2.270 174.618 176.870 0.030 0.000 0.998 114 L CA -2.571 52.273 54.840 0.006 0.000 0.817 114 L CB 1.940 44.011 42.059 0.022 0.000 1.338 114 L HN 0.391 nan 8.230 nan 0.000 0.414 115 P HA 0.018 nan 4.420 nan 0.000 0.271 115 P C 0.562 177.910 177.300 0.081 0.000 1.233 115 P CA -0.281 62.850 63.100 0.052 0.000 0.789 115 P CB 0.796 32.523 31.700 0.045 0.000 0.951 116 S N 0.327 116.084 115.700 0.095 0.000 2.402 116 S HA -0.191 4.248 4.470 -0.052 0.000 0.233 116 S C 0.824 175.519 174.600 0.158 0.000 1.030 116 S CA 1.064 59.348 58.200 0.140 0.000 1.003 116 S CB -0.521 62.758 63.200 0.132 0.000 0.813 116 S HN 0.569 nan 8.310 nan 0.000 0.477 117 K N 0.935 121.405 120.400 0.117 0.000 2.339 117 K HA 0.531 4.820 4.320 -0.052 0.000 0.264 117 K C -0.879 175.780 176.600 0.098 0.000 0.986 117 K CA -0.555 55.801 56.287 0.114 0.000 0.866 117 K CB 1.035 33.588 32.500 0.089 0.000 1.103 117 K HN 0.575 nan 8.250 nan 0.000 0.441 118 C N -0.149 119.216 119.300 0.108 0.000 3.320 118 C HA 0.682 5.110 4.460 -0.052 0.000 0.335 118 C C -0.823 174.223 174.990 0.093 0.000 1.430 118 C CA -0.859 58.212 59.018 0.089 0.000 1.271 118 C CB 1.329 29.119 27.740 0.083 0.000 1.609 118 C HN 0.685 nan 8.230 nan 0.000 0.457 119 T N 1.633 116.232 114.554 0.076 0.000 2.863 119 T HA 0.589 4.908 4.350 -0.052 0.000 0.285 119 T C -0.217 174.524 174.700 0.070 0.000 1.009 119 T CA -0.376 61.769 62.100 0.075 0.000 0.989 119 T CB 1.144 70.047 68.868 0.059 0.000 1.004 119 T HN 0.667 nan 8.240 nan 0.000 0.455 120 L N 3.805 125.074 121.223 0.077 0.000 2.467 120 L HA 0.280 4.589 4.340 -0.052 0.000 0.270 120 L C -1.747 175.155 176.870 0.052 0.000 1.205 120 L CA -1.879 53.002 54.840 0.067 0.000 0.828 120 L CB 0.032 42.135 42.059 0.073 0.000 1.101 120 L HN 0.349 nan 8.230 nan 0.000 0.479 121 P HA 0.078 nan 4.420 nan 0.000 0.265 121 P C -0.828 176.496 177.300 0.038 0.000 1.193 121 P CA 0.224 63.355 63.100 0.053 0.000 0.765 121 P CB 0.681 32.430 31.700 0.083 0.000 0.823 122 M N 0.359 119.978 119.600 0.031 0.000 2.603 122 M HA 0.554 5.003 4.480 -0.052 0.000 0.275 122 M C -0.849 175.463 176.300 0.020 0.000 1.226 122 M CA -1.153 54.158 55.300 0.018 0.000 0.870 122 M CB 2.430 35.041 32.600 0.017 0.000 1.716 122 M HN -0.045 nan 8.290 nan 0.000 0.482 123 R N 0.708 121.218 120.500 0.016 0.000 2.577 123 R HA 0.275 4.583 4.340 -0.052 0.000 0.269 123 R C 0.680 176.994 176.300 0.023 0.000 1.084 123 R CA -0.488 55.624 56.100 0.020 0.000 1.163 123 R CB 0.692 31.006 30.300 0.023 0.000 1.100 123 R HN 0.784 nan 8.270 nan 0.000 0.547 124 E N 1.530 121.744 120.200 0.023 0.000 2.114 124 E HA -0.294 4.025 4.350 -0.052 0.000 0.199 124 E C 1.392 178.007 176.600 0.024 0.000 1.008 124 E CA 1.826 58.240 56.400 0.022 0.000 0.810 124 E CB 0.028 29.740 29.700 0.020 0.000 0.739 124 E HN 0.523 nan 8.360 nan 0.000 0.456 125 E N 1.065 121.283 120.200 0.029 0.000 2.077 125 E HA -0.173 4.146 4.350 -0.052 0.000 0.193 125 E C 1.786 178.404 176.600 0.031 0.000 0.989 125 E CA 1.316 57.736 56.400 0.033 0.000 0.800 125 E CB -0.093 29.634 29.700 0.045 0.000 0.746 125 E HN 0.257 nan 8.360 nan 0.000 0.452 126 D N 0.801 121.219 120.400 0.029 0.000 2.144 126 D HA -0.153 4.455 4.640 -0.052 0.000 0.199 126 D C 1.593 177.907 176.300 0.023 0.000 0.984 126 D CA 0.881 54.896 54.000 0.025 0.000 0.834 126 D CB -0.202 40.610 40.800 0.020 0.000 0.955 126 D HN 0.347 nan 8.370 nan 0.000 0.465 127 E N 0.665 120.879 120.200 0.022 0.000 2.171 127 E HA -0.209 4.109 4.350 -0.052 0.000 0.197 127 E C 1.804 178.414 176.600 0.017 0.000 0.997 127 E CA 0.791 57.203 56.400 0.020 0.000 0.810 127 E CB -0.053 29.660 29.700 0.021 0.000 0.738 127 E HN 0.077 nan 8.360 nan 0.000 0.467 128 K N 0.390 120.800 120.400 0.018 0.000 2.515 128 K HA -0.046 4.242 4.320 -0.052 0.000 0.196 128 K C 0.308 176.914 176.600 0.010 0.000 1.038 128 K CA 0.308 56.604 56.287 0.015 0.000 0.967 128 K CB 0.252 32.763 32.500 0.017 0.000 0.780 128 K HN -0.039 nan 8.250 nan 0.000 0.483 129 I N 1.490 122.065 120.570 0.008 0.000 2.532 129 I HA 0.035 4.174 4.170 -0.052 0.000 0.292 129 I C 0.271 176.382 176.117 -0.011 0.000 1.014 129 I CA -0.279 61.019 61.300 -0.002 0.000 1.340 129 I CB 1.072 39.070 38.000 -0.002 0.000 1.422 129 I HN -0.060 nan 8.210 nan 0.000 0.528 130 T N 7.524 122.064 114.554 -0.024 0.000 2.866 130 T HA 0.058 4.376 4.350 -0.052 0.000 0.293 130 T C -2.189 172.485 174.700 -0.044 0.000 1.005 130 T CA -0.272 61.809 62.100 -0.031 0.000 1.162 130 T CB -0.230 68.612 68.868 -0.043 0.000 0.968 130 T HN 0.360 nan 8.240 nan 0.000 0.530 131 P HA 0.295 nan 4.420 nan 0.000 0.272 131 P C -0.882 176.361 177.300 -0.096 0.000 1.223 131 P CA -0.612 62.455 63.100 -0.056 0.000 0.784 131 P CB 0.499 32.164 31.700 -0.058 0.000 0.923 132 L N 3.673 124.848 121.223 -0.080 0.000 2.376 132 L HA 0.448 4.757 4.340 -0.052 0.000 0.275 132 L C -1.351 175.491 176.870 -0.047 0.000 0.987 132 L CA -0.475 54.320 54.840 -0.076 0.000 0.828 132 L CB 1.785 43.824 42.059 -0.034 0.000 1.249 132 L HN 0.015 nan 8.230 nan 0.000 0.409 133 V N 5.813 125.640 119.914 -0.145 0.000 2.328 133 V HA 0.379 4.468 4.120 -0.052 0.000 0.278 133 V C -0.689 175.477 176.094 0.121 0.000 1.021 133 V CA -0.340 61.912 62.300 -0.080 0.000 0.838 133 V CB 0.985 32.601 31.823 -0.344 0.000 0.999 133 V HN 0.640 nan 8.190 nan 0.000 0.447 134 F N 4.283 124.283 119.950 0.084 0.000 2.375 134 F HA 0.663 5.156 4.527 -0.057 0.000 0.361 134 F C 0.357 176.301 175.800 0.241 0.000 1.117 134 F CA 0.133 58.234 58.000 0.167 0.000 1.037 134 F CB 1.275 40.383 39.000 0.179 0.000 1.192 134 F HN 0.446 nan 8.300 nan 0.000 0.452 135 S N 3.258 118.847 115.700 -0.185 0.000 2.568 135 S HA 0.983 5.421 4.470 -0.052 0.000 0.302 135 S C -0.079 174.249 174.600 -0.453 0.000 1.082 135 S CA -0.284 57.795 58.200 -0.202 0.000 1.009 135 S CB 1.715 64.847 63.200 -0.113 0.000 1.069 135 S HN 1.118 nan 8.310 nan 0.000 0.500 136 G N 0.688 109.015 108.800 -0.788 0.000 2.323 136 G HA2 0.467 4.396 3.960 -0.052 0.000 0.291 136 G HA3 0.467 4.396 3.960 -0.052 0.000 0.291 136 G C -2.271 171.951 174.900 -1.130 0.000 1.278 136 G CA -0.603 44.011 45.100 -0.809 0.000 0.860 136 G HN 0.636 nan 8.290 nan 0.000 0.504 137 Q N -0.444 119.093 119.800 -0.437 0.000 2.284 137 Q HA 0.553 4.861 4.340 -0.052 0.000 0.269 137 Q C -1.353 174.805 176.000 0.263 0.000 1.026 137 Q CA -0.695 55.053 55.803 -0.092 0.000 0.831 137 Q CB 2.629 31.305 28.738 -0.102 0.000 1.322 137 Q HN 0.565 nan 8.270 nan 0.000 0.419 138 V N 3.685 123.842 119.914 0.407 0.000 2.427 138 V HA 0.346 4.435 4.120 -0.052 0.000 0.268 138 V C 0.432 176.635 176.094 0.181 0.000 1.046 138 V CA 0.055 62.560 62.300 0.342 0.000 0.970 138 V CB 0.407 32.415 31.823 0.310 0.000 1.001 138 V HN 0.874 nan 8.190 nan 0.000 0.476 139 T N 0.721 115.361 114.554 0.143 0.000 2.926 139 T HA 0.646 4.965 4.350 -0.052 0.000 0.289 139 T C -0.477 174.271 174.700 0.080 0.000 1.054 139 T CA -0.901 61.249 62.100 0.083 0.000 1.015 139 T CB 2.063 70.957 68.868 0.043 0.000 1.167 139 T HN 0.641 nan 8.240 nan 0.000 0.526 140 D N 0.606 121.040 120.400 0.056 0.000 2.447 140 D HA 0.213 4.821 4.640 -0.052 0.000 0.265 140 D C 1.292 177.614 176.300 0.038 0.000 1.250 140 D CA -0.937 53.092 54.000 0.048 0.000 1.046 140 D CB 0.094 40.917 40.800 0.038 0.000 1.095 140 D HN 0.261 nan 8.370 nan 0.000 0.555 141 L N -0.325 120.918 121.223 0.033 0.000 2.131 141 L HA -0.071 4.238 4.340 -0.052 0.000 0.210 141 L C 1.373 178.253 176.870 0.016 0.000 1.092 141 L CA 1.622 56.478 54.840 0.026 0.000 0.759 141 L CB -0.847 41.228 42.059 0.026 0.000 0.903 141 L HN 0.432 nan 8.230 nan 0.000 0.435 142 D N -0.647 119.762 120.400 0.015 0.000 2.336 142 D HA 0.129 4.738 4.640 -0.052 0.000 0.229 142 D C 1.668 177.971 176.300 0.005 0.000 1.061 142 D CA 0.903 54.908 54.000 0.009 0.000 0.875 142 D CB 0.110 40.915 40.800 0.009 0.000 0.904 142 D HN 0.357 nan 8.370 nan 0.000 0.525 143 G N 1.083 109.887 108.800 0.007 0.000 2.162 143 G HA2 -0.316 3.613 3.960 -0.052 0.000 0.260 143 G HA3 -0.316 3.613 3.960 -0.052 0.000 0.260 143 G C 0.123 175.025 174.900 0.004 0.000 0.976 143 G CA -0.178 44.922 45.100 -0.000 0.000 0.655 143 G HN 0.357 nan 8.290 nan 0.000 0.533 144 N N 0.705 119.412 118.700 0.012 0.000 2.497 144 N HA 0.493 5.202 4.740 -0.052 0.000 0.271 144 N C 0.853 176.378 175.510 0.026 0.000 1.142 144 N CA 0.576 53.634 53.050 0.015 0.000 0.965 144 N CB 0.932 39.428 38.487 0.015 0.000 1.077 144 N HN 0.444 nan 8.380 nan 0.000 0.462 145 G N 1.374 110.188 108.800 0.024 0.000 2.483 145 G HA2 0.352 4.280 3.960 -0.052 0.000 0.248 145 G HA3 0.352 4.280 3.960 -0.052 0.000 0.248 145 G C -0.476 174.452 174.900 0.047 0.000 1.248 145 G CA -0.453 44.670 45.100 0.038 0.000 0.838 145 G HN 0.409 nan 8.290 nan 0.000 0.566 146 L N 1.688 122.951 121.223 0.066 0.000 2.305 146 L HA 0.534 4.843 4.340 -0.052 0.000 0.284 146 L C 0.793 177.702 176.870 0.066 0.000 1.013 146 L CA -0.922 53.956 54.840 0.064 0.000 0.819 146 L CB 1.694 43.796 42.059 0.072 0.000 1.227 146 L HN 0.642 nan 8.230 nan 0.000 0.417 147 A N 1.952 124.802 122.820 0.051 0.000 2.386 147 A HA 0.535 4.824 4.320 -0.052 0.000 0.248 147 A C 1.213 178.825 177.584 0.047 0.000 1.082 147 A CA 0.559 52.624 52.037 0.048 0.000 0.789 147 A CB 0.299 19.321 19.000 0.036 0.000 1.025 147 A HN 1.142 nan 8.150 nan 0.000 0.490 148 G N -0.686 108.141 108.800 0.046 0.000 2.166 148 G HA2 0.125 4.054 3.960 -0.052 0.000 0.260 148 G HA3 0.125 4.054 3.960 -0.052 0.000 0.260 148 G C 0.545 175.472 174.900 0.045 0.000 0.986 148 G CA 0.704 45.828 45.100 0.040 0.000 0.683 148 G HN 2.114 nan 8.290 nan 0.000 0.527 149 A N -0.383 122.473 122.820 0.061 0.000 2.354 149 A HA 0.716 5.005 4.320 -0.052 0.000 0.269 149 A C 0.438 178.052 177.584 0.051 0.000 1.109 149 A CA 0.239 52.313 52.037 0.063 0.000 0.800 149 A CB 0.586 19.646 19.000 0.100 0.000 1.045 149 A HN 0.462 nan 8.150 nan 0.000 0.489 150 K N 0.972 121.384 120.400 0.020 0.000 2.371 150 K HA 0.591 4.880 4.320 -0.052 0.000 0.251 150 K C -1.562 175.006 176.600 -0.053 0.000 0.934 150 K CA -0.732 55.555 56.287 0.001 0.000 0.798 150 K CB 2.518 35.021 32.500 0.005 0.000 1.204 150 K HN 0.338 nan 8.250 nan 0.000 0.427 151 V N 2.460 122.329 119.914 -0.075 0.000 2.357 151 V HA 0.208 4.296 4.120 -0.052 0.000 0.284 151 V C -0.523 175.550 176.094 -0.034 0.000 1.018 151 V CA -0.752 61.459 62.300 -0.148 0.000 0.841 151 V CB 1.149 32.815 31.823 -0.263 0.000 0.991 151 V HN 0.717 nan 8.190 nan 0.000 0.437 152 E N 4.107 124.323 120.200 0.027 0.000 2.109 152 E HA 0.502 4.821 4.350 -0.052 0.000 0.278 152 E C -0.981 175.798 176.600 0.299 0.000 0.954 152 E CA -0.609 55.892 56.400 0.168 0.000 0.779 152 E CB 2.042 31.883 29.700 0.234 0.000 1.093 152 E HN 0.465 nan 8.360 nan 0.000 0.401 153 L N 5.140 126.541 121.223 0.296 0.000 2.346 153 L HA 0.661 4.970 4.340 -0.052 0.000 0.276 153 L C -1.716 175.475 176.870 0.536 0.000 1.006 153 L CA -0.456 54.570 54.840 0.311 0.000 0.817 153 L CB 0.628 42.766 42.059 0.131 0.000 1.272 153 L HN 0.611 nan 8.230 nan 0.000 0.421 154 W N 5.074 126.518 121.300 0.240 0.000 3.217 154 W HA 0.755 5.387 4.660 -0.046 0.000 0.323 154 W C -1.569 175.196 176.519 0.411 0.000 1.216 154 W CA -0.597 56.906 57.345 0.264 0.000 1.194 154 W CB 0.656 30.297 29.460 0.300 0.000 1.397 154 W HN 0.927 nan 8.180 nan 0.000 0.537 155 H N 1.226 120.431 119.070 0.225 0.000 2.967 155 H HA 0.722 5.248 4.556 -0.050 0.000 0.318 155 H C -1.389 173.653 175.328 -0.476 0.000 1.375 155 H CA -0.858 55.170 56.048 -0.033 0.000 1.132 155 H CB 0.982 30.679 29.762 -0.108 0.000 1.848 155 H HN 0.937 nan 8.280 nan 0.000 0.524 156 A N 1.363 123.803 122.820 -0.634 0.000 2.351 156 A HA 0.277 4.566 4.320 -0.052 0.000 0.257 156 A C 0.049 177.486 177.584 -0.245 0.000 1.087 156 A CA 0.088 51.658 52.037 -0.779 0.000 0.798 156 A CB 0.028 18.638 19.000 -0.650 0.000 1.033 156 A HN 0.762 nan 8.150 nan 0.000 0.488 157 D N 0.352 120.622 120.400 -0.216 0.000 2.414 157 D HA 0.013 4.622 4.640 -0.052 0.000 0.251 157 D C 0.633 176.919 176.300 -0.023 0.000 1.252 157 D CA -0.372 53.588 54.000 -0.068 0.000 0.999 157 D CB 0.204 40.991 40.800 -0.022 0.000 1.093 157 D HN 0.419 nan 8.370 nan 0.000 0.515 158 N N -0.949 117.759 118.700 0.014 0.000 2.443 158 N HA -0.126 4.583 4.740 -0.052 0.000 0.184 158 N C 0.398 175.921 175.510 0.021 0.000 1.037 158 N CA 0.786 53.850 53.050 0.024 0.000 0.896 158 N CB -0.026 38.478 38.487 0.028 0.000 0.959 158 N HN 0.313 nan 8.380 nan 0.000 0.442 159 D N -1.024 119.381 120.400 0.009 0.000 2.340 159 D HA 0.128 4.736 4.640 -0.052 0.000 0.220 159 D C 0.986 177.081 176.300 -0.341 0.000 1.039 159 D CA 0.735 54.692 54.000 -0.071 0.000 0.866 159 D CB -0.051 40.807 40.800 0.097 0.000 0.913 159 D HN 0.352 nan 8.370 nan 0.000 0.523 160 G N 0.647 109.297 108.800 -0.250 0.000 2.137 160 G HA2 -0.286 3.643 3.960 -0.052 0.000 0.237 160 G HA3 -0.286 3.643 3.960 -0.052 0.000 0.237 160 G C -0.144 174.410 174.900 -0.577 0.000 1.002 160 G CA -0.219 44.665 45.100 -0.360 0.000 0.702 160 G HN 0.363 nan 8.290 nan 0.000 0.515 161 Y N -0.934 119.261 120.300 -0.175 0.000 2.361 161 Y HA 0.648 5.169 4.550 -0.047 0.000 0.332 161 Y C 0.350 176.091 175.900 -0.265 0.000 1.101 161 Y CA -1.251 56.752 58.100 -0.161 0.000 1.137 161 Y CB 1.178 39.610 38.460 -0.047 0.000 1.207 161 Y HN 0.134 nan 8.280 nan 0.000 0.463 162 Y N 0.935 121.173 120.300 -0.104 0.000 2.360 162 Y HA 0.255 4.776 4.550 -0.048 0.000 0.337 162 Y C 0.389 176.265 175.900 -0.041 0.000 1.039 162 Y CA -1.134 56.889 58.100 -0.128 0.000 1.109 162 Y CB 1.546 39.782 38.460 -0.374 0.000 1.201 162 Y HN 0.588 nan 8.280 nan 0.000 0.458 163 S N 2.166 117.918 115.700 0.086 0.000 2.568 163 S HA 0.044 4.482 4.470 -0.052 0.000 0.282 163 S C 0.264 174.864 174.600 -0.001 0.000 1.338 163 S CA -0.135 58.049 58.200 -0.027 0.000 1.045 163 S CB 0.703 63.860 63.200 -0.072 0.000 0.873 163 S HN 0.895 nan 8.310 nan 0.000 0.516 164 Q N -0.815 118.864 119.800 -0.202 0.000 2.324 164 Q HA -0.213 4.095 4.340 -0.052 0.000 0.200 164 Q C -0.554 175.102 176.000 -0.574 0.000 0.645 164 Q CA 1.841 57.413 55.803 -0.386 0.000 1.377 164 Q CB -1.713 26.733 28.738 -0.488 0.000 1.486 164 Q HN 0.860 nan 8.270 nan 0.000 0.796 165 F N -0.608 119.252 119.950 -0.151 0.000 2.810 165 F HA 0.602 5.098 4.527 -0.052 0.000 0.353 165 F C 0.191 175.912 175.800 -0.130 0.000 1.227 165 F CA 0.168 58.094 58.000 -0.123 0.000 1.210 165 F CB 1.655 40.551 39.000 -0.173 0.000 1.039 165 F HN 0.088 nan 8.300 nan 0.000 0.509 166 A N 0.025 122.793 122.820 -0.086 0.000 2.541 166 A HA 0.567 4.855 4.320 -0.052 0.000 0.285 166 A C -2.328 175.107 177.584 -0.247 0.000 1.058 166 A CA -0.907 51.010 52.037 -0.199 0.000 0.886 166 A CB 0.830 19.608 19.000 -0.370 0.000 1.411 166 A HN 0.012 nan 8.150 nan 0.000 0.403 167 P HA -0.178 nan 4.420 nan 0.000 0.221 167 P C 1.202 178.429 177.300 -0.121 0.000 1.145 167 P CA 1.556 64.572 63.100 -0.140 0.000 0.795 167 P CB -0.128 31.516 31.700 -0.093 0.000 0.775 168 H N -1.333 117.637 119.070 -0.168 0.000 2.524 168 H HA 0.071 4.594 4.556 -0.055 0.000 0.282 168 H C 0.450 175.711 175.328 -0.113 0.000 1.016 168 H CA 0.259 56.225 56.048 -0.137 0.000 1.270 168 H CB -0.688 28.985 29.762 -0.148 0.000 1.394 168 H HN 0.148 nan 8.280 nan 0.000 0.568 169 L N 2.428 123.359 121.223 -0.487 0.000 2.325 169 L HA 0.342 4.651 4.340 -0.052 0.000 0.279 169 L C -2.016 174.726 176.870 -0.213 0.000 1.054 169 L CA -2.220 52.402 54.840 -0.365 0.000 0.804 169 L CB 1.186 42.992 42.059 -0.421 0.000 1.200 169 L HN 0.005 nan 8.230 nan 0.000 0.436 170 P HA -0.044 nan 4.420 nan 0.000 0.265 170 P C 0.375 177.575 177.300 -0.166 0.000 1.187 170 P CA -0.138 62.897 63.100 -0.108 0.000 0.766 170 P CB 0.417 32.094 31.700 -0.037 0.000 0.820 171 E N 1.254 121.304 120.200 -0.251 0.000 2.267 171 E HA -0.191 4.127 4.350 -0.052 0.000 0.197 171 E C 0.070 176.268 176.600 -0.670 0.000 0.998 171 E CA 1.206 57.285 56.400 -0.534 0.000 0.830 171 E CB -0.368 28.904 29.700 -0.714 0.000 0.751 171 E HN 0.554 nan 8.360 nan 0.000 0.491 172 W N 1.673 122.946 121.300 -0.046 0.000 2.693 172 W HA 0.322 4.949 4.660 -0.055 0.000 0.415 172 W C 0.053 176.555 176.519 -0.029 0.000 0.932 172 W CA -1.018 56.309 57.345 -0.029 0.000 2.200 172 W CB 0.206 29.651 29.460 -0.025 0.000 1.188 172 W HN -0.094 nan 8.180 nan 0.000 0.665 173 N N 2.242 120.992 118.700 0.084 0.000 2.411 173 N HA -0.005 4.703 4.740 -0.052 0.000 0.265 173 N C 0.711 176.228 175.510 0.012 0.000 1.266 173 N CA 0.632 53.697 53.050 0.026 0.000 0.889 173 N CB 0.419 38.879 38.487 -0.045 0.000 1.069 173 N HN 0.268 nan 8.380 nan 0.000 0.476 174 L N 1.232 122.441 121.223 -0.023 0.000 3.634 174 L HA -0.290 4.018 4.340 -0.052 0.000 0.423 174 L C -0.416 176.450 176.870 -0.008 0.000 1.253 174 L CA 0.702 55.456 54.840 -0.145 0.000 0.885 174 L CB -1.498 40.277 42.059 -0.473 0.000 1.789 174 L HN 0.635 nan 8.230 nan 0.000 0.904 175 R N -0.221 120.364 120.500 0.142 0.000 2.621 175 R HA 0.813 5.122 4.340 -0.052 0.000 0.284 175 R C 0.157 176.553 176.300 0.160 0.000 0.998 175 R CA -0.151 56.102 56.100 0.255 0.000 0.895 175 R CB 2.229 32.785 30.300 0.426 0.000 1.195 175 R HN 0.143 nan 8.270 nan 0.000 0.450 176 G N 0.328 109.204 108.800 0.128 0.000 2.632 176 G HA2 0.307 4.235 3.960 -0.052 0.000 0.292 176 G HA3 0.307 4.235 3.960 -0.052 0.000 0.292 176 G C -1.291 173.625 174.900 0.027 0.000 1.465 176 G CA -0.435 44.676 45.100 0.019 0.000 0.824 176 G HN 0.285 nan 8.290 nan 0.000 0.509 177 T N 1.573 116.103 114.554 -0.040 0.000 2.781 177 T HA 0.411 4.729 4.350 -0.052 0.000 0.305 177 T C 0.069 174.767 174.700 -0.002 0.000 1.001 177 T CA -0.009 62.081 62.100 -0.015 0.000 0.950 177 T CB 0.342 69.179 68.868 -0.051 0.000 0.955 177 T HN 0.306 nan 8.240 nan 0.000 0.471 178 I N 4.685 125.267 120.570 0.021 0.000 2.352 178 I HA 0.198 4.336 4.170 -0.052 0.000 0.290 178 I C 0.212 176.355 176.117 0.043 0.000 1.036 178 I CA -0.411 60.914 61.300 0.041 0.000 1.336 178 I CB 0.593 38.632 38.000 0.065 0.000 1.407 178 I HN 0.437 nan 8.210 nan 0.000 0.497 179 I N 6.824 127.425 120.570 0.051 0.000 2.294 179 I HA 0.255 4.394 4.170 -0.052 0.000 0.295 179 I C 0.958 177.132 176.117 0.095 0.000 1.098 179 I CA -0.221 61.113 61.300 0.056 0.000 1.277 179 I CB -0.268 37.754 38.000 0.037 0.000 1.434 179 I HN 0.602 nan 8.210 nan 0.000 0.498 180 A N 6.173 129.064 122.820 0.118 0.000 2.448 180 A HA 0.241 4.529 4.320 -0.052 0.000 0.239 180 A C 0.574 178.232 177.584 0.123 0.000 1.080 180 A CA -0.370 51.773 52.037 0.175 0.000 0.779 180 A CB 0.204 19.342 19.000 0.231 0.000 1.026 180 A HN 0.762 nan 8.150 nan 0.000 0.499 181 D N 0.051 120.522 120.400 0.119 0.000 2.376 181 D HA 0.154 4.763 4.640 -0.052 0.000 0.268 181 D C 0.554 176.893 176.300 0.065 0.000 1.252 181 D CA 0.159 54.206 54.000 0.078 0.000 1.041 181 D CB -0.078 40.759 40.800 0.062 0.000 1.109 181 D HN 0.500 nan 8.370 nan 0.000 0.552 182 E N -0.989 119.239 120.200 0.047 0.000 2.204 182 E HA -0.093 4.226 4.350 -0.052 0.000 0.194 182 E C 1.241 177.865 176.600 0.040 0.000 0.989 182 E CA 0.933 57.357 56.400 0.040 0.000 0.824 182 E CB -0.052 29.665 29.700 0.029 0.000 0.756 182 E HN 0.438 nan 8.360 nan 0.000 0.477 183 E N -0.451 119.772 120.200 0.038 0.000 2.465 183 E HA 0.081 4.399 4.350 -0.052 0.000 0.191 183 E C 0.772 177.401 176.600 0.048 0.000 1.053 183 E CA 0.460 56.879 56.400 0.032 0.000 0.869 183 E CB 0.621 30.329 29.700 0.013 0.000 0.977 183 E HN 0.353 nan 8.360 nan 0.000 0.483 184 G N 2.395 111.243 108.800 0.080 0.000 2.148 184 G HA2 -0.325 3.604 3.960 -0.052 0.000 0.254 184 G HA3 -0.325 3.604 3.960 -0.052 0.000 0.254 184 G C 0.319 175.328 174.900 0.182 0.000 0.981 184 G CA 0.297 45.479 45.100 0.136 0.000 0.670 184 G HN 0.192 nan 8.290 nan 0.000 0.528 185 R N -0.690 119.865 120.500 0.093 0.000 2.532 185 R HA 0.680 4.988 4.340 -0.052 0.000 0.272 185 R C -0.084 176.275 176.300 0.099 0.000 1.032 185 R CA -0.220 55.858 56.100 -0.037 0.000 1.089 185 R CB 0.718 30.964 30.300 -0.089 0.000 1.098 185 R HN 0.604 nan 8.270 nan 0.000 0.526 186 Y N -2.239 118.117 120.300 0.093 0.000 2.552 186 Y HA 0.408 4.925 4.550 -0.055 0.000 0.337 186 Y C -1.080 174.888 175.900 0.113 0.000 1.094 186 Y CA -1.199 56.974 58.100 0.121 0.000 1.028 186 Y CB 1.647 40.217 38.460 0.184 0.000 1.321 186 Y HN 0.532 nan 8.280 nan 0.000 0.456 187 E N 3.516 123.874 120.200 0.264 0.000 2.460 187 E HA 0.481 4.800 4.350 -0.052 0.000 0.249 187 E C -1.949 174.803 176.600 0.253 0.000 0.962 187 E CA -0.450 56.078 56.400 0.215 0.000 0.787 187 E CB 0.915 30.689 29.700 0.123 0.000 1.341 187 E HN 0.792 nan 8.360 nan 0.000 0.407 188 I N 3.154 123.929 120.570 0.342 0.000 2.355 188 I HA 0.209 4.347 4.170 -0.052 0.000 0.288 188 I C 0.298 176.557 176.117 0.238 0.000 0.999 188 I CA -0.582 60.893 61.300 0.292 0.000 1.163 188 I CB 1.925 40.134 38.000 0.348 0.000 1.316 188 I HN 0.293 nan 8.210 nan 0.000 0.454 189 T N 4.182 118.828 114.554 0.154 0.000 2.837 189 T HA 0.588 4.906 4.350 -0.052 0.000 0.285 189 T C -0.333 174.427 174.700 0.100 0.000 0.984 189 T CA -0.029 62.130 62.100 0.100 0.000 1.049 189 T CB 1.189 70.088 68.868 0.052 0.000 0.947 189 T HN 0.777 nan 8.240 nan 0.000 0.472 190 T N 3.030 117.636 114.554 0.087 0.000 2.626 190 T HA 0.584 4.903 4.350 -0.052 0.000 0.299 190 T C -0.892 173.851 174.700 0.072 0.000 1.181 190 T CA -0.663 61.507 62.100 0.117 0.000 1.053 190 T CB 0.597 69.604 68.868 0.232 0.000 1.566 190 T HN 0.798 nan 8.240 nan 0.000 0.486 191 I N 0.942 121.579 120.570 0.112 0.000 2.577 191 I HA 0.726 4.865 4.170 -0.052 0.000 0.300 191 I C -0.141 175.943 176.117 -0.055 0.000 0.990 191 I CA -0.917 60.407 61.300 0.041 0.000 1.283 191 I CB 1.355 39.392 38.000 0.062 0.000 1.411 191 I HN 0.576 nan 8.210 nan 0.000 0.515 192 Q N 6.273 125.996 119.800 -0.127 0.000 2.296 192 Q HA 0.403 4.712 4.340 -0.052 0.000 0.263 192 Q C -2.475 173.331 176.000 -0.324 0.000 1.026 192 Q CA -1.235 54.399 55.803 -0.281 0.000 0.912 192 Q CB 0.624 29.201 28.738 -0.267 0.000 1.198 192 Q HN 0.456 nan 8.270 nan 0.000 0.407 193 P HA 0.187 nan 4.420 nan 0.000 0.268 193 P C -1.464 175.683 177.300 -0.256 0.000 1.208 193 P CA -0.001 62.908 63.100 -0.319 0.000 0.777 193 P CB 0.893 32.394 31.700 -0.332 0.000 0.875 194 A N 2.728 125.494 122.820 -0.090 0.000 2.413 194 A HA 0.747 5.035 4.320 -0.052 0.000 0.307 194 A C -2.647 174.993 177.584 0.094 0.000 1.087 194 A CA -1.872 50.163 52.037 -0.004 0.000 0.750 194 A CB 0.368 19.389 19.000 0.035 0.000 1.296 194 A HN 0.325 nan 8.150 nan 0.000 0.423 195 P HA 0.404 nan 4.420 nan 0.000 0.270 195 P C -1.115 176.407 177.300 0.371 0.000 1.223 195 P CA 0.482 63.738 63.100 0.260 0.000 0.785 195 P CB 0.062 32.029 31.700 0.446 0.000 0.923 196 Y N -2.877 117.650 120.300 0.379 0.000 2.625 196 Y HA 0.545 5.063 4.550 -0.054 0.000 0.338 196 Y C -0.899 174.889 175.900 -0.186 0.000 1.123 196 Y CA -1.395 56.783 58.100 0.131 0.000 1.046 196 Y CB 1.021 39.499 38.460 0.031 0.000 1.299 196 Y HN 0.214 nan 8.280 nan 0.000 0.464 197 Q N 3.057 122.690 119.800 -0.278 0.000 2.241 197 Q HA 0.460 4.768 4.340 -0.052 0.000 0.254 197 Q C -0.042 175.941 176.000 -0.029 0.000 0.917 197 Q CA -1.041 54.455 55.803 -0.513 0.000 0.919 197 Q CB 2.570 30.791 28.738 -0.862 0.000 1.237 197 Q HN 0.732 nan 8.270 nan 0.000 0.434 198 I N -0.620 119.964 120.570 0.023 0.000 3.060 198 I HA 0.232 4.371 4.170 -0.052 0.000 0.285 198 I C -2.139 173.983 176.117 0.008 0.000 1.190 198 I CA -2.093 59.260 61.300 0.088 0.000 1.363 198 I CB -0.034 38.018 38.000 0.087 0.000 1.396 198 I HN 0.346 nan 8.210 nan 0.000 0.607 199 P HA 0.022 nan 4.420 nan 0.000 0.260 199 P C 0.105 177.430 177.300 0.042 0.000 1.185 199 P CA 0.200 63.328 63.100 0.047 0.000 0.763 199 P CB 0.336 32.087 31.700 0.084 0.000 0.776 200 T N -2.352 112.215 114.554 0.021 0.000 3.084 200 T HA 0.072 4.390 4.350 -0.052 0.000 0.270 200 T C 0.452 175.178 174.700 0.044 0.000 1.008 200 T CA -0.220 61.900 62.100 0.033 0.000 0.900 200 T CB -0.371 68.494 68.868 -0.005 0.000 1.084 200 T HN 0.239 nan 8.240 nan 0.000 0.538 201 D N 0.905 121.329 120.400 0.039 0.000 2.325 201 D HA 0.360 4.969 4.640 -0.052 0.000 0.225 201 D C 1.011 177.331 176.300 0.034 0.000 1.096 201 D CA -0.320 53.702 54.000 0.036 0.000 0.844 201 D CB -0.027 40.790 40.800 0.030 0.000 0.925 201 D HN 0.543 nan 8.370 nan 0.000 0.513 202 G N 0.066 108.892 108.800 0.043 0.000 3.243 202 G HA2 0.419 4.348 3.960 -0.052 0.000 0.248 202 G HA3 0.419 4.348 3.960 -0.052 0.000 0.248 202 G C -2.051 172.883 174.900 0.057 0.000 1.267 202 G CA -1.206 43.906 45.100 0.020 0.000 0.906 202 G HN -0.219 nan 8.290 nan 0.000 0.592 203 P HA 0.048 nan 4.420 nan 0.000 0.221 203 P C 1.763 179.278 177.300 0.359 0.000 1.150 203 P CA 1.420 64.551 63.100 0.051 0.000 0.800 203 P CB 0.161 31.593 31.700 -0.446 0.000 0.787 204 T N -1.155 113.560 114.554 0.267 0.000 2.770 204 T HA -0.037 4.281 4.350 -0.052 0.000 0.263 204 T C 2.057 177.025 174.700 0.446 0.000 1.039 204 T CA 1.671 64.062 62.100 0.484 0.000 1.142 204 T CB -1.175 67.938 68.868 0.409 0.000 0.868 204 T HN 0.143 nan 8.240 nan 0.000 0.435 205 G N 0.690 109.648 108.800 0.263 0.000 2.418 205 G HA2 -0.236 3.693 3.960 -0.052 0.000 0.217 205 G HA3 -0.236 3.693 3.960 -0.052 0.000 0.217 205 G C 1.450 176.459 174.900 0.183 0.000 1.158 205 G CA 0.772 45.983 45.100 0.184 0.000 0.771 205 G HN 0.470 nan 8.290 nan 0.000 0.545 206 Q N -0.763 119.164 119.800 0.213 0.000 2.077 206 Q HA -0.191 4.118 4.340 -0.052 0.000 0.206 206 Q C 2.202 178.329 176.000 0.212 0.000 0.989 206 Q CA 1.663 57.587 55.803 0.202 0.000 0.853 206 Q CB -0.310 28.572 28.738 0.240 0.000 0.907 206 Q HN 0.460 nan 8.270 nan 0.000 0.418 207 F N 0.992 121.045 119.950 0.172 0.000 2.065 207 F HA -0.260 4.235 4.527 -0.053 0.000 0.298 207 F C 1.824 177.629 175.800 0.008 0.000 1.112 207 F CA 1.764 59.775 58.000 0.019 0.000 1.212 207 F CB -0.415 38.655 39.000 0.117 0.000 0.975 207 F HN 0.076 nan 8.300 nan 0.000 0.476 208 I N 0.110 120.647 120.570 -0.055 0.000 2.179 208 I HA -0.274 3.864 4.170 -0.052 0.000 0.242 208 I C 2.410 178.458 176.117 -0.115 0.000 1.088 208 I CA 1.892 63.110 61.300 -0.138 0.000 1.357 208 I CB -0.645 37.407 38.000 0.087 0.000 1.051 208 I HN 0.218 nan 8.210 nan 0.000 0.409 209 E N 1.581 121.765 120.200 -0.027 0.000 2.072 209 E HA -0.180 4.139 4.350 -0.052 0.000 0.191 209 E C 2.095 178.667 176.600 -0.046 0.000 0.985 209 E CA 1.529 57.921 56.400 -0.013 0.000 0.801 209 E CB -0.157 29.559 29.700 0.026 0.000 0.750 209 E HN 0.403 nan 8.360 nan 0.000 0.452 210 A N 0.647 123.425 122.820 -0.071 0.000 2.125 210 A HA -0.192 4.097 4.320 -0.052 0.000 0.219 210 A C 1.900 179.400 177.584 -0.141 0.000 1.156 210 A CA 1.589 53.573 52.037 -0.089 0.000 0.671 210 A CB -0.585 18.367 19.000 -0.079 0.000 0.794 210 A HN 0.537 nan 8.150 nan 0.000 0.459 211 Q N -1.696 117.975 119.800 -0.215 0.000 2.198 211 Q HA 0.148 4.457 4.340 -0.052 0.000 0.209 211 Q C -0.335 175.591 176.000 -0.123 0.000 0.848 211 Q CA -0.026 55.652 55.803 -0.209 0.000 0.974 211 Q CB -0.038 28.495 28.738 -0.342 0.000 1.115 211 Q HN 0.330 nan 8.270 nan 0.000 0.494 212 N N 0.582 119.236 118.700 -0.076 0.000 2.735 212 N HA -0.141 4.568 4.740 -0.052 0.000 0.248 212 N C -0.011 175.499 175.510 0.001 0.000 1.083 212 N CA 1.194 54.232 53.050 -0.020 0.000 0.703 212 N CB -1.409 37.076 38.487 -0.003 0.000 1.005 212 N HN 0.647 nan 8.380 nan 0.000 0.550 213 G N -0.827 107.955 108.800 -0.030 0.000 2.525 213 G HA2 0.463 4.391 3.960 -0.052 0.000 0.287 213 G HA3 0.463 4.391 3.960 -0.052 0.000 0.287 213 G C -0.124 174.824 174.900 0.080 0.000 1.350 213 G CA -0.264 44.833 45.100 -0.006 0.000 1.039 213 G HN 0.544 nan 8.290 nan 0.000 0.513 214 H N -1.605 117.509 119.070 0.073 0.000 2.797 214 H HA 0.546 5.073 4.556 -0.048 0.000 0.372 214 H C -2.497 172.833 175.328 0.002 0.000 1.168 214 H CA -2.027 54.067 56.048 0.076 0.000 1.163 214 H CB 2.704 32.565 29.762 0.164 0.000 1.778 214 H HN 0.275 nan 8.280 nan 0.000 0.551 215 P HA 0.181 nan 4.420 nan 0.000 0.274 215 P C -1.140 176.043 177.300 -0.195 0.000 1.673 215 P CA -0.268 62.746 63.100 -0.143 0.000 1.193 215 P CB -0.373 31.219 31.700 -0.180 0.000 1.571 216 W N 1.513 122.822 121.300 0.015 0.000 2.417 216 W HA 0.404 5.038 4.660 -0.044 0.000 0.317 216 W C 0.820 177.222 176.519 -0.196 0.000 1.121 216 W CA -0.468 56.657 57.345 -0.367 0.000 1.208 216 W CB 1.205 29.769 29.460 -1.494 0.000 1.253 216 W HN -0.272 nan 8.180 nan 0.000 0.533 217 R N 4.136 124.627 120.500 -0.015 0.000 2.532 217 R HA 0.401 4.709 4.340 -0.052 0.000 0.295 217 R C -2.166 174.186 176.300 0.087 0.000 0.968 217 R CA -1.861 54.230 56.100 -0.015 0.000 0.916 217 R CB 0.898 31.094 30.300 -0.173 0.000 1.124 217 R HN 0.156 nan 8.270 nan 0.000 0.463 218 P HA -0.066 nan 4.420 nan 0.000 0.271 218 P C -0.509 176.995 177.300 0.340 0.000 1.238 218 P CA -0.100 63.205 63.100 0.341 0.000 0.794 218 P CB 0.428 32.321 31.700 0.322 0.000 0.959 219 A N 2.122 125.124 122.820 0.303 0.000 2.520 219 A HA 0.287 4.576 4.320 -0.052 0.000 0.245 219 A C 0.622 178.416 177.584 0.350 0.000 1.072 219 A CA 0.398 52.565 52.037 0.217 0.000 0.761 219 A CB -0.709 18.375 19.000 0.140 0.000 1.004 219 A HN 0.874 nan 8.150 nan 0.000 0.499 220 H N 0.311 119.436 119.070 0.092 0.000 3.068 220 H HA 0.486 5.012 4.556 -0.050 0.000 0.342 220 H C -1.996 173.214 175.328 -0.197 0.000 1.284 220 H CA -1.046 54.908 56.048 -0.157 0.000 1.181 220 H CB 0.329 29.778 29.762 -0.521 0.000 1.898 220 H HN 0.477 nan 8.280 nan 0.000 0.540 221 L N 2.354 123.410 121.223 -0.279 0.000 2.334 221 L HA 0.330 4.639 4.340 -0.052 0.000 0.277 221 L C 0.289 176.914 176.870 -0.409 0.000 1.075 221 L CA -0.756 53.885 54.840 -0.332 0.000 0.804 221 L CB 0.960 42.782 42.059 -0.395 0.000 1.174 221 L HN 0.506 nan 8.230 nan 0.000 0.438 222 H N 3.791 122.599 119.070 -0.437 0.000 2.458 222 H HA 0.641 5.166 4.556 -0.051 0.000 0.330 222 H C -0.924 173.923 175.328 -0.801 0.000 1.111 222 H CA -0.445 55.076 56.048 -0.879 0.000 1.245 222 H CB 1.893 30.459 29.762 -1.993 0.000 1.456 222 H HN 0.269 nan 8.280 nan 0.000 0.488 223 L N 3.731 124.728 121.223 -0.377 0.000 2.472 223 L HA 0.435 4.744 4.340 -0.052 0.000 0.260 223 L C -0.468 176.422 176.870 0.033 0.000 0.963 223 L CA -0.337 54.441 54.840 -0.105 0.000 0.829 223 L CB 2.261 44.205 42.059 -0.191 0.000 1.348 223 L HN 0.460 nan 8.230 nan 0.000 0.408 224 I N 2.539 123.191 120.570 0.136 0.000 2.382 224 I HA 0.551 4.689 4.170 -0.052 0.000 0.286 224 I C -0.879 175.174 176.117 -0.106 0.000 1.002 224 I CA -0.767 60.535 61.300 0.004 0.000 1.135 224 I CB 1.889 39.872 38.000 -0.028 0.000 1.288 224 I HN 0.233 nan 8.210 nan 0.000 0.448 225 V N 5.296 125.095 119.914 -0.192 0.000 2.513 225 V HA 0.644 4.733 4.120 -0.052 0.000 0.299 225 V C -0.047 175.989 176.094 -0.096 0.000 1.035 225 V CA -0.382 61.774 62.300 -0.239 0.000 0.889 225 V CB 1.815 33.336 31.823 -0.503 0.000 0.988 225 V HN 0.861 nan 8.190 nan 0.000 0.440 226 S N 2.640 118.308 115.700 -0.053 0.000 2.618 226 S HA 1.007 5.445 4.470 -0.052 0.000 0.277 226 S C -0.699 173.909 174.600 0.014 0.000 1.138 226 S CA -0.332 57.862 58.200 -0.009 0.000 0.844 226 S CB 2.438 65.636 63.200 -0.003 0.000 1.127 226 S HN 1.726 nan 8.310 nan 0.000 0.474 227 A N 0.652 123.487 122.820 0.024 0.000 2.605 227 A HA 0.812 5.101 4.320 -0.052 0.000 0.294 227 A C -3.400 174.201 177.584 0.029 0.000 1.062 227 A CA -1.429 50.628 52.037 0.033 0.000 0.682 227 A CB 0.391 19.420 19.000 0.048 0.000 1.278 227 A HN 0.584 nan 8.150 nan 0.000 0.410 228 P HA 0.286 nan 4.420 nan 0.000 0.261 228 P C 1.031 178.346 177.300 0.024 0.000 1.183 228 P CA 2.383 65.497 63.100 0.024 0.000 0.761 228 P CB 0.441 32.155 31.700 0.023 0.000 0.785 229 G N 1.503 110.316 108.800 0.021 0.000 2.203 229 G HA2 -0.236 3.693 3.960 -0.052 0.000 0.263 229 G HA3 -0.236 3.693 3.960 -0.052 0.000 0.263 229 G C 0.143 175.057 174.900 0.023 0.000 1.012 229 G CA 0.031 45.144 45.100 0.020 0.000 0.749 229 G HN 0.463 nan 8.290 nan 0.000 0.512 230 K N 0.156 120.572 120.400 0.025 0.000 2.208 230 K HA 0.448 4.736 4.320 -0.052 0.000 0.247 230 K C 0.167 176.783 176.600 0.026 0.000 0.953 230 K CA -0.905 55.400 56.287 0.029 0.000 0.837 230 K CB 1.517 34.038 32.500 0.036 0.000 1.131 230 K HN 0.401 nan 8.250 nan 0.000 0.431 231 E N 1.265 121.482 120.200 0.029 0.000 2.257 231 E HA 0.100 4.419 4.350 -0.052 0.000 0.278 231 E C -0.675 175.941 176.600 0.027 0.000 1.049 231 E CA -0.036 56.380 56.400 0.027 0.000 0.876 231 E CB 0.634 30.351 29.700 0.029 0.000 1.035 231 E HN 0.347 nan 8.360 nan 0.000 0.419 232 S N 2.420 118.130 115.700 0.017 0.000 2.573 232 S HA 0.103 4.541 4.470 -0.052 0.000 0.277 232 S C -0.499 174.107 174.600 0.011 0.000 1.346 232 S CA -0.551 57.652 58.200 0.006 0.000 1.034 232 S CB 1.399 64.595 63.200 -0.006 0.000 0.879 232 S HN 0.463 nan 8.310 nan 0.000 0.528 233 V N 3.302 123.217 119.914 0.001 0.000 2.483 233 V HA 0.477 4.566 4.120 -0.052 0.000 0.297 233 V C -0.428 175.665 176.094 -0.002 0.000 1.027 233 V CA -0.355 61.958 62.300 0.021 0.000 0.855 233 V CB 1.856 33.724 31.823 0.074 0.000 0.995 233 V HN 0.916 nan 8.190 nan 0.000 0.424 234 T N 5.325 119.888 114.554 0.015 0.000 2.799 234 T HA 0.655 4.973 4.350 -0.052 0.000 0.286 234 T C -0.205 174.526 174.700 0.051 0.000 0.973 234 T CA -0.032 62.086 62.100 0.029 0.000 1.035 234 T CB 1.326 70.208 68.868 0.025 0.000 0.932 234 T HN 0.921 nan 8.240 nan 0.000 0.469 235 T N 2.182 116.759 114.554 0.038 0.000 2.693 235 T HA 0.490 4.809 4.350 -0.052 0.000 0.304 235 T C -1.959 172.691 174.700 -0.083 0.000 1.471 235 T CA -0.638 61.479 62.100 0.028 0.000 0.993 235 T CB 1.704 70.638 68.868 0.109 0.000 1.554 235 T HN 0.597 nan 8.240 nan 0.000 0.496 236 Q N 0.697 120.408 119.800 -0.149 0.000 2.416 236 Q HA 0.700 5.008 4.340 -0.052 0.000 0.281 236 Q C -1.554 174.138 176.000 -0.513 0.000 1.067 236 Q CA -0.829 54.722 55.803 -0.420 0.000 0.809 236 Q CB 2.840 31.228 28.738 -0.583 0.000 1.418 236 Q HN 0.499 nan 8.270 nan 0.000 0.411 237 L N 1.810 122.605 121.223 -0.713 0.000 2.408 237 L HA 0.608 4.917 4.340 -0.052 0.000 0.268 237 L C -1.325 175.003 176.870 -0.904 0.000 0.986 237 L CA -0.722 53.710 54.840 -0.679 0.000 0.820 237 L CB 1.261 42.979 42.059 -0.569 0.000 1.303 237 L HN 0.631 nan 8.230 nan 0.000 0.411 238 Y N 1.004 121.020 120.300 -0.473 0.000 2.675 238 Y HA 0.636 5.150 4.550 -0.060 0.000 0.328 238 Y C -0.762 174.744 175.900 -0.658 0.000 1.092 238 Y CA -0.825 57.037 58.100 -0.397 0.000 1.190 238 Y CB 1.569 39.953 38.460 -0.127 0.000 1.350 238 Y HN 0.186 nan 8.280 nan 0.000 0.525 239 F N 0.471 120.513 119.950 0.154 0.000 2.507 239 F HA 0.351 4.873 4.527 -0.009 0.000 0.328 239 F C -0.080 175.747 175.800 0.046 0.000 1.136 239 F CA -1.311 56.728 58.000 0.066 0.000 0.930 239 F CB 1.657 40.674 39.000 0.028 0.000 1.166 239 F HN 0.187 nan 8.300 nan 0.000 0.436 240 K N 1.827 122.325 120.400 0.163 0.000 2.511 240 K HA 0.242 4.530 4.320 -0.052 0.000 0.280 240 K C 1.172 177.814 176.600 0.069 0.000 1.008 240 K CA 1.386 57.724 56.287 0.085 0.000 1.050 240 K CB 0.150 32.689 32.500 0.064 0.000 0.889 240 K HN 1.015 nan 8.250 nan 0.000 0.484 241 G N 2.552 111.366 108.800 0.025 0.000 2.184 241 G HA2 -0.255 3.673 3.960 -0.052 0.000 0.264 241 G HA3 -0.255 3.673 3.960 -0.052 0.000 0.264 241 G C 0.406 175.287 174.900 -0.031 0.000 0.975 241 G CA 0.104 45.196 45.100 -0.013 0.000 0.642 241 G HN 0.946 nan 8.290 nan 0.000 0.536 242 G N -0.238 108.570 108.800 0.013 0.000 2.527 242 G HA2 0.481 4.409 3.960 -0.052 0.000 0.248 242 G HA3 0.481 4.409 3.960 -0.052 0.000 0.248 242 G C 0.215 175.058 174.900 -0.094 0.000 1.231 242 G CA -0.274 44.828 45.100 0.002 0.000 0.838 242 G HN 0.282 nan 8.290 nan 0.000 0.570 243 E N 0.235 120.311 120.200 -0.208 0.000 2.413 243 E HA -0.005 4.314 4.350 -0.052 0.000 0.263 243 E C -0.053 176.370 176.600 -0.296 0.000 1.015 243 E CA 0.269 56.347 56.400 -0.536 0.000 0.916 243 E CB 0.380 29.500 29.700 -0.966 0.000 0.947 243 E HN 0.698 nan 8.360 nan 0.000 0.440 244 W N -0.259 120.961 121.300 -0.134 0.000 2.046 244 W HA -0.265 4.359 4.660 -0.059 0.000 0.263 244 W C 1.073 177.570 176.519 -0.037 0.000 1.048 244 W CA -0.055 57.238 57.345 -0.086 0.000 0.474 244 W CB -2.355 27.080 29.460 -0.042 0.000 2.069 244 W HN 0.502 nan 8.180 nan 0.000 1.264 245 I N 0.454 121.063 120.570 0.065 0.000 2.394 245 I HA -0.216 3.923 4.170 -0.052 0.000 0.251 245 I C 1.761 177.848 176.117 -0.049 0.000 1.136 245 I CA 1.752 63.038 61.300 -0.022 0.000 1.425 245 I CB -0.290 37.672 38.000 -0.063 0.000 1.079 245 I HN -0.056 nan 8.210 nan 0.000 0.425 246 D N -0.468 119.923 120.400 -0.016 0.000 2.350 246 D HA -0.007 4.602 4.640 -0.052 0.000 0.213 246 D C 1.173 177.496 176.300 0.038 0.000 1.031 246 D CA 0.572 54.562 54.000 -0.017 0.000 0.861 246 D CB 0.229 41.011 40.800 -0.030 0.000 0.926 246 D HN 0.265 nan 8.370 nan 0.000 0.520 247 S N -0.034 115.742 115.700 0.127 0.000 2.794 247 S HA 0.094 4.532 4.470 -0.052 0.000 0.244 247 S C -0.348 174.451 174.600 0.332 0.000 1.045 247 S CA -0.855 57.493 58.200 0.248 0.000 1.114 247 S CB 0.285 63.714 63.200 0.382 0.000 1.085 247 S HN -0.149 nan 8.310 nan 0.000 0.488 248 D N 1.403 121.894 120.400 0.152 0.000 2.493 248 D HA 0.009 4.618 4.640 -0.052 0.000 0.240 248 D C 1.243 177.536 176.300 -0.012 0.000 1.142 248 D CA 0.135 54.191 54.000 0.093 0.000 0.872 248 D CB 1.515 42.295 40.800 -0.033 0.000 1.173 248 D HN 0.099 nan 8.370 nan 0.000 0.467 249 V N 3.864 123.738 119.914 -0.067 0.000 2.720 249 V HA -0.137 3.952 4.120 -0.052 0.000 0.256 249 V C 1.719 177.636 176.094 -0.295 0.000 1.082 249 V CA 2.364 64.530 62.300 -0.223 0.000 1.101 249 V CB -0.404 31.256 31.823 -0.271 0.000 0.693 249 V HN 0.699 nan 8.190 nan 0.000 0.479 250 A N -1.321 121.355 122.820 -0.241 0.000 2.308 250 A HA 0.277 4.566 4.320 -0.052 0.000 0.217 250 A C 1.240 178.667 177.584 -0.261 0.000 1.216 250 A CA 0.752 52.629 52.037 -0.267 0.000 0.864 250 A CB -0.084 18.811 19.000 -0.174 0.000 0.902 250 A HN 0.908 nan 8.150 nan 0.000 0.499 251 S N -1.564 113.976 115.700 -0.267 0.000 3.549 251 S HA -0.241 4.198 4.470 -0.052 0.000 0.366 251 S C 0.880 175.331 174.600 -0.249 0.000 1.012 251 S CA 0.768 58.766 58.200 -0.336 0.000 1.141 251 S CB -1.845 60.945 63.200 -0.684 0.000 0.910 251 S HN 1.529 nan 8.310 nan 0.000 0.471 252 A N 0.019 122.750 122.820 -0.148 0.000 2.431 252 A HA 0.435 4.724 4.320 -0.052 0.000 0.239 252 A C 0.979 178.518 177.584 -0.075 0.000 1.230 252 A CA 0.607 52.615 52.037 -0.048 0.000 0.928 252 A CB 0.189 19.191 19.000 0.003 0.000 1.006 252 A HN 0.835 nan 8.150 nan 0.000 0.520 253 T N -0.914 113.469 114.554 -0.284 0.000 2.909 253 T HA 0.602 4.921 4.350 -0.052 0.000 0.289 253 T C -0.460 174.073 174.700 -0.279 0.000 1.005 253 T CA -0.361 61.375 62.100 -0.606 0.000 1.084 253 T CB 1.181 69.547 68.868 -0.838 0.000 0.975 253 T HN 0.248 nan 8.240 nan 0.000 0.509 254 K N 3.080 123.358 120.400 -0.203 0.000 2.422 254 K HA 0.384 4.673 4.320 -0.052 0.000 0.251 254 K C -2.231 174.332 176.600 -0.062 0.000 0.933 254 K CA -2.396 53.845 56.287 -0.076 0.000 0.798 254 K CB 2.265 34.769 32.500 0.007 0.000 1.238 254 K HN 0.181 nan 8.250 nan 0.000 0.428 255 P HA -0.202 nan 4.420 nan 0.000 0.216 255 P C 0.147 177.453 177.300 0.010 0.000 1.150 255 P CA 1.388 64.473 63.100 -0.025 0.000 0.843 255 P CB 0.286 31.976 31.700 -0.016 0.000 0.787 256 E N -1.139 119.080 120.200 0.032 0.000 2.478 256 E HA -0.025 4.294 4.350 -0.052 0.000 0.198 256 E C 1.122 177.783 176.600 0.102 0.000 1.046 256 E CA 0.612 57.052 56.400 0.066 0.000 0.870 256 E CB -0.617 29.126 29.700 0.071 0.000 0.818 256 E HN 0.309 nan 8.360 nan 0.000 0.527 257 L N 0.305 121.578 121.223 0.084 0.000 2.910 257 L HA 0.328 4.637 4.340 -0.052 0.000 0.252 257 L C -0.087 176.822 176.870 0.065 0.000 1.195 257 L CA -0.307 54.581 54.840 0.081 0.000 1.003 257 L CB 0.385 42.537 42.059 0.155 0.000 1.328 257 L HN 0.019 nan 8.230 nan 0.000 0.540 258 I N 1.253 121.845 120.570 0.037 0.000 2.312 258 I HA 0.179 4.317 4.170 -0.052 0.000 0.291 258 I C -0.052 176.033 176.117 -0.055 0.000 1.031 258 I CA -0.180 61.120 61.300 -0.001 0.000 1.293 258 I CB 0.995 38.998 38.000 0.006 0.000 1.403 258 I HN 0.028 nan 8.210 nan 0.000 0.484 259 L N 5.787 126.902 121.223 -0.181 0.000 2.418 259 L HA 0.301 4.609 4.340 -0.052 0.000 0.265 259 L C 0.036 176.910 176.870 0.007 0.000 1.143 259 L CA -0.139 54.626 54.840 -0.126 0.000 0.809 259 L CB 0.608 42.498 42.059 -0.281 0.000 1.124 259 L HN 0.528 nan 8.230 nan 0.000 0.456 260 D N 2.326 122.764 120.400 0.063 0.000 2.456 260 D HA 0.311 4.920 4.640 -0.052 0.000 0.287 260 D C -2.432 173.939 176.300 0.118 0.000 1.186 260 D CA -1.668 52.388 54.000 0.093 0.000 0.916 260 D CB 0.718 41.554 40.800 0.061 0.000 1.029 260 D HN 0.096 nan 8.370 nan 0.000 0.498 261 P HA 0.166 nan 4.420 nan 0.000 0.268 261 P C -0.492 176.892 177.300 0.141 0.000 1.205 261 P CA -0.258 62.950 63.100 0.180 0.000 0.771 261 P CB 0.649 32.487 31.700 0.230 0.000 0.858 262 K N 1.208 121.699 120.400 0.150 0.000 2.182 262 K HA 0.380 4.668 4.320 -0.052 0.000 0.262 262 K C 0.063 176.765 176.600 0.170 0.000 0.957 262 K CA -0.466 55.895 56.287 0.123 0.000 0.842 262 K CB 1.389 33.942 32.500 0.087 0.000 1.099 262 K HN 0.287 nan 8.250 nan 0.000 0.438 263 T N 1.104 115.733 114.554 0.125 0.000 2.832 263 T HA 0.404 4.723 4.350 -0.052 0.000 0.296 263 T C 0.461 175.243 174.700 0.137 0.000 0.968 263 T CA -0.321 61.865 62.100 0.144 0.000 1.107 263 T CB 0.413 69.332 68.868 0.085 0.000 0.916 263 T HN 0.606 nan 8.240 nan 0.000 0.517 264 G N 2.684 111.614 108.800 0.216 0.000 2.588 264 G HA2 0.218 4.147 3.960 -0.052 0.000 0.281 264 G HA3 0.218 4.147 3.960 -0.052 0.000 0.281 264 G C 0.567 175.512 174.900 0.074 0.000 1.236 264 G CA -0.468 44.697 45.100 0.109 0.000 0.969 264 G HN 0.773 nan 8.290 nan 0.000 0.504 265 D N -0.478 119.940 120.400 0.030 0.000 2.347 265 D HA -0.075 4.533 4.640 -0.052 0.000 0.213 265 D C 1.594 177.921 176.300 0.045 0.000 0.985 265 D CA 0.734 54.750 54.000 0.027 0.000 0.879 265 D CB 0.232 41.035 40.800 0.005 0.000 0.919 265 D HN 0.523 nan 8.370 nan 0.000 0.526 266 D N -0.344 120.101 120.400 0.075 0.000 2.363 266 D HA 0.000 4.609 4.640 -0.052 0.000 0.226 266 D C 1.536 177.890 176.300 0.091 0.000 1.020 266 D CA 0.752 54.805 54.000 0.088 0.000 0.892 266 D CB -0.354 40.519 40.800 0.123 0.000 0.900 266 D HN 0.150 nan 8.370 nan 0.000 0.531 267 G N 0.266 109.123 108.800 0.095 0.000 2.155 267 G HA2 -0.325 3.604 3.960 -0.052 0.000 0.257 267 G HA3 -0.325 3.604 3.960 -0.052 0.000 0.257 267 G C 0.068 175.016 174.900 0.080 0.000 0.983 267 G CA 0.364 45.510 45.100 0.076 0.000 0.676 267 G HN 0.492 nan 8.290 nan 0.000 0.528 268 K N 0.132 120.613 120.400 0.136 0.000 2.098 268 K HA 0.368 4.657 4.320 -0.052 0.000 0.261 268 K C 0.152 176.780 176.600 0.047 0.000 0.987 268 K CA -0.657 55.652 56.287 0.036 0.000 0.916 268 K CB 0.916 33.376 32.500 -0.067 0.000 1.039 268 K HN 0.305 nan 8.250 nan 0.000 0.455 269 N N 1.490 120.141 118.700 -0.082 0.000 2.444 269 N HA 0.156 4.865 4.740 -0.052 0.000 0.271 269 N C -1.333 174.086 175.510 -0.151 0.000 1.069 269 N CA -0.282 52.762 53.050 -0.010 0.000 0.965 269 N CB 0.499 38.980 38.487 -0.008 0.000 1.092 269 N HN 0.320 nan 8.380 nan 0.000 0.476 270 Y N 1.008 121.354 120.300 0.077 0.000 2.393 270 Y HA 0.604 5.122 4.550 -0.052 0.000 0.341 270 Y C -0.071 175.879 175.900 0.083 0.000 0.988 270 Y CA -0.765 57.382 58.100 0.077 0.000 1.078 270 Y CB 1.682 40.169 38.460 0.045 0.000 1.203 270 Y HN 0.130 nan 8.280 nan 0.000 0.453 271 V N 2.303 122.339 119.914 0.203 0.000 2.969 271 V HA 0.600 4.688 4.120 -0.052 0.000 0.304 271 V C -1.158 174.932 176.094 -0.005 0.000 1.192 271 V CA -0.367 62.009 62.300 0.127 0.000 0.962 271 V CB 2.619 34.550 31.823 0.179 0.000 1.045 271 V HN 0.804 nan 8.190 nan 0.000 0.428 272 T N 5.659 120.184 114.554 -0.049 0.000 2.807 272 T HA 0.666 4.984 4.350 -0.052 0.000 0.279 272 T C -1.736 172.881 174.700 -0.139 0.000 0.993 272 T CA -0.192 61.813 62.100 -0.159 0.000 0.970 272 T CB 1.168 69.961 68.868 -0.126 0.000 0.950 272 T HN 0.658 nan 8.240 nan 0.000 0.441 273 Y N 2.450 122.496 120.300 -0.423 0.000 2.442 273 Y HA 0.384 4.904 4.550 -0.049 0.000 0.330 273 Y C -0.819 174.856 175.900 -0.376 0.000 1.100 273 Y CA -0.765 57.109 58.100 -0.378 0.000 1.034 273 Y CB 1.472 39.716 38.460 -0.360 0.000 1.285 273 Y HN 0.660 nan 8.280 nan 0.000 0.440 274 N N 4.927 123.132 118.700 -0.825 0.000 2.443 274 N HA 0.444 5.153 4.740 -0.052 0.000 0.295 274 N C -1.577 173.573 175.510 -0.600 0.000 1.076 274 N CA -0.590 52.172 53.050 -0.480 0.000 0.919 274 N CB 1.235 39.521 38.487 -0.335 0.000 1.176 274 N HN 0.317 nan 8.380 nan 0.000 0.487 275 F N 0.963 120.995 119.950 0.137 0.000 2.399 275 F HA 0.411 4.905 4.527 -0.054 0.000 0.334 275 F C 0.226 176.073 175.800 0.080 0.000 1.097 275 F CA -0.792 57.299 58.000 0.152 0.000 1.076 275 F CB 1.305 40.433 39.000 0.214 0.000 1.162 275 F HN 0.023 nan 8.300 nan 0.000 0.495 276 V N 4.959 125.019 119.914 0.243 0.000 2.409 276 V HA 0.363 4.451 4.120 -0.052 0.000 0.290 276 V C -0.427 175.751 176.094 0.140 0.000 1.017 276 V CA -0.685 61.696 62.300 0.136 0.000 0.841 276 V CB 1.343 33.203 31.823 0.063 0.000 1.003 276 V HN 0.540 nan 8.190 nan 0.000 0.426 277 L N 3.527 124.820 121.223 0.117 0.000 2.307 277 L HA 0.582 4.891 4.340 -0.052 0.000 0.284 277 L C -0.151 176.758 176.870 0.066 0.000 1.023 277 L CA -0.670 54.226 54.840 0.094 0.000 0.810 277 L CB 1.752 43.862 42.059 0.085 0.000 1.231 277 L HN 0.527 nan 8.230 nan 0.000 0.423 278 D N 3.863 124.298 120.400 0.058 0.000 2.362 278 D HA 0.180 4.788 4.640 -0.052 0.000 0.242 278 D C -2.251 174.072 176.300 0.038 0.000 1.132 278 D CA -0.602 53.425 54.000 0.044 0.000 0.907 278 D CB 0.505 41.330 40.800 0.041 0.000 1.195 278 D HN 0.279 nan 8.370 nan 0.000 0.429 279 P HA 0.132 nan 4.420 nan 0.000 0.271 279 P C -0.813 176.502 177.300 0.025 0.000 1.218 279 P CA -0.439 62.677 63.100 0.028 0.000 0.780 279 P CB 0.763 32.477 31.700 0.024 0.000 0.901 280 A N 0.000 122.834 122.820 0.023 0.000 2.254 280 A HA 0.000 4.289 4.320 -0.052 0.000 0.244 280 A CA 0.000 52.049 52.037 0.020 0.000 0.836 280 A CB 0.000 19.011 19.000 0.018 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486