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 2gzr_1_A DATA FIRST_RESID 41 DATA SEQUENCE PNIADKGSVF YHFSATSFDS VDGTRHYRVW TAVPNTTAPA SGYPILYXLD DATA SEQUENCE GNAVXDRLDD ELLKQLSEKT PPVIVAVGYQ TNLPFDLNSR AYDYTPAAEX DATA SEQUENCE XXXXXXXXXX XRKSGGSNNF RQLLETRIAP KVEQGLNIDR QRRGLWGHSY DATA SEQUENCE GGLFVLDSWL SSSYFRSYYS ASPSLGRGYD ALLSRVTAVE PLQFCTKHLA DATA SEQUENCE IXEGSAXXXX XXXXXXXGVL SKIHTTLTIL KDKGVNAVFW DFPNLGHGPX DATA SEQUENCE FNASFRQALL DISGE 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 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P C 0.000 176.975 177.300 -0.542 0.000 1.155 41 P CA 0.000 62.601 63.100 -0.831 0.000 0.800 41 P CB 0.000 30.823 31.700 -1.461 0.000 0.726 42 N N 0.596 119.078 118.700 -0.364 0.000 2.270 42 N HA -0.005 4.741 4.740 0.010 0.000 0.181 42 N C 1.600 176.931 175.510 -0.299 0.000 1.016 42 N CA 0.705 53.602 53.050 -0.256 0.000 0.870 42 N CB 0.619 39.004 38.487 -0.170 0.000 0.979 42 N HN 0.417 nan 8.380 nan 0.000 0.431 43 I N 0.935 121.276 120.570 -0.382 0.000 2.700 43 I HA -0.187 3.989 4.170 0.010 0.000 0.261 43 I C 1.889 177.569 176.117 -0.729 0.000 1.219 43 I CA 0.406 61.461 61.300 -0.409 0.000 1.463 43 I CB 0.077 37.861 38.000 -0.359 0.000 1.092 43 I HN 0.005 nan 8.210 nan 0.000 0.452 44 A N 0.376 122.675 122.820 -0.867 0.000 1.874 44 A HA -0.151 4.175 4.320 0.010 0.000 0.214 44 A C 1.969 179.359 177.584 -0.323 0.000 1.189 44 A CA 1.539 52.997 52.037 -0.966 0.000 0.615 44 A CB -0.496 18.098 19.000 -0.676 0.000 0.830 44 A HN 0.427 nan 8.150 nan 0.000 0.443 45 D N -0.036 120.241 120.400 -0.204 0.000 2.084 45 D HA -0.156 4.490 4.640 0.010 0.000 0.196 45 D C 1.858 178.128 176.300 -0.050 0.000 0.985 45 D CA 1.566 55.529 54.000 -0.062 0.000 0.826 45 D CB -0.263 40.506 40.800 -0.051 0.000 0.978 45 D HN 0.528 nan 8.370 nan 0.000 0.456 46 K N 0.594 120.936 120.400 -0.096 0.000 1.969 46 K HA -0.078 4.248 4.320 0.010 0.000 0.223 46 K C 0.591 177.196 176.600 0.008 0.000 1.048 46 K CA 1.791 58.048 56.287 -0.051 0.000 0.983 46 K CB -0.096 32.356 32.500 -0.080 0.000 0.738 46 K HN 0.257 nan 8.250 nan 0.000 0.446 47 G N -0.353 108.462 108.800 0.024 0.000 2.841 47 G HA2 -0.010 3.956 3.960 0.010 0.000 0.684 47 G HA3 -0.010 3.956 3.960 0.010 0.000 0.684 47 G C -1.134 173.909 174.900 0.238 0.000 1.273 47 G CA -0.181 45.045 45.100 0.210 0.000 0.811 47 G HN 0.427 nan 8.290 nan 0.000 0.631 48 S N -0.530 115.414 115.700 0.406 0.000 2.568 48 S HA 0.713 5.188 4.470 0.010 0.000 0.302 48 S C 1.532 176.223 174.600 0.151 0.000 1.082 48 S CA 0.320 58.693 58.200 0.287 0.000 1.009 48 S CB 1.771 65.228 63.200 0.429 0.000 1.069 48 S HN 2.020 nan 8.310 nan 0.000 0.500 49 V N 1.808 121.721 119.914 -0.002 0.000 3.129 49 V HA 0.229 4.355 4.120 0.010 0.000 0.259 49 V C 1.308 177.271 176.094 -0.218 0.000 1.116 49 V CA 1.041 63.236 62.300 -0.176 0.000 1.127 49 V CB -1.169 30.437 31.823 -0.362 0.000 0.742 49 V HN 0.768 nan 8.190 nan 0.000 0.474 50 F N -0.671 119.352 119.950 0.122 0.000 2.619 50 F HA 0.443 4.976 4.527 0.010 0.000 0.293 50 F C 0.812 176.663 175.800 0.085 0.000 1.119 50 F CA -0.050 58.026 58.000 0.127 0.000 1.445 50 F CB -0.008 39.128 39.000 0.227 0.000 1.119 50 F HN 0.149 nan 8.300 nan 0.000 0.573 51 Y N -1.074 119.251 120.300 0.041 0.000 2.588 51 Y HA 0.363 4.919 4.550 0.009 0.000 0.343 51 Y C -0.169 175.495 175.900 -0.393 0.000 1.065 51 Y CA -1.956 55.997 58.100 -0.246 0.000 1.038 51 Y CB 1.162 39.342 38.460 -0.466 0.000 1.297 51 Y HN -0.104 nan 8.280 nan 0.000 0.467 52 H N 0.018 118.822 119.070 -0.443 0.000 2.637 52 H HA 0.631 5.193 4.556 0.010 0.000 0.363 52 H C -1.815 173.173 175.328 -0.566 0.000 1.131 52 H CA -1.102 54.720 56.048 -0.375 0.000 1.183 52 H CB 1.460 31.150 29.762 -0.121 0.000 1.637 52 H HN 0.469 nan 8.280 nan 0.000 0.531 53 F N 0.957 120.980 119.950 0.122 0.000 2.557 53 F HA 0.559 5.091 4.527 0.009 0.000 0.336 53 F C 0.349 176.229 175.800 0.133 0.000 1.058 53 F CA -0.833 57.223 58.000 0.092 0.000 0.988 53 F CB 2.204 41.275 39.000 0.119 0.000 1.275 53 F HN 0.744 nan 8.300 nan 0.000 0.488 54 S N 0.419 116.326 115.700 0.345 0.000 2.562 54 S HA 0.825 5.300 4.470 0.010 0.000 0.274 54 S C -1.431 173.289 174.600 0.202 0.000 1.160 54 S CA -0.788 57.551 58.200 0.230 0.000 0.933 54 S CB 1.101 64.390 63.200 0.149 0.000 1.100 54 S HN 1.079 nan 8.310 nan 0.000 0.468 55 A N 2.302 125.186 122.820 0.106 0.000 2.325 55 A HA 0.993 5.319 4.320 0.010 0.000 0.333 55 A C 0.281 177.811 177.584 -0.090 0.000 1.155 55 A CA -0.384 51.590 52.037 -0.105 0.000 0.814 55 A CB 1.243 20.121 19.000 -0.203 0.000 1.206 55 A HN 1.871 nan 8.150 nan 0.000 0.482 56 T N -1.495 112.981 114.554 -0.130 0.000 2.864 56 T HA 0.757 5.113 4.350 0.010 0.000 0.299 56 T C -0.396 174.247 174.700 -0.095 0.000 1.166 56 T CA -0.569 61.480 62.100 -0.085 0.000 1.007 56 T CB 1.450 70.321 68.868 0.005 0.000 1.219 56 T HN 0.593 nan 8.240 nan 0.000 0.506 57 S N 0.251 115.832 115.700 -0.199 0.000 2.568 57 S HA 0.906 5.381 4.470 0.010 0.000 0.302 57 S C -1.500 172.876 174.600 -0.373 0.000 1.082 57 S CA -0.608 57.508 58.200 -0.139 0.000 1.009 57 S CB 0.644 63.778 63.200 -0.110 0.000 1.069 57 S HN 0.612 nan 8.310 nan 0.000 0.500 58 F N 0.304 120.327 119.950 0.122 0.000 2.668 58 F HA 0.467 5.000 4.527 0.010 0.000 0.309 58 F C -0.556 175.454 175.800 0.350 0.000 1.117 58 F CA -0.806 57.296 58.000 0.170 0.000 0.951 58 F CB 1.916 40.968 39.000 0.087 0.000 1.323 58 F HN 0.385 nan 8.300 nan 0.000 0.451 59 D N 0.114 120.827 120.400 0.522 0.000 2.601 59 D HA 0.390 5.035 4.640 0.010 0.000 0.230 59 D C -0.945 175.645 176.300 0.484 0.000 1.106 59 D CA -0.360 53.942 54.000 0.503 0.000 0.873 59 D CB 2.260 43.273 40.800 0.355 0.000 1.515 59 D HN 0.485 nan 8.370 nan 0.000 0.468 60 S N -0.801 115.188 115.700 0.482 0.000 2.614 60 S HA 0.173 4.648 4.470 0.010 0.000 0.265 60 S C 1.651 176.394 174.600 0.239 0.000 1.303 60 S CA -0.570 57.870 58.200 0.400 0.000 1.000 60 S CB 1.169 64.597 63.200 0.379 0.000 0.935 60 S HN 0.351 nan 8.310 nan 0.000 0.551 61 V N -0.801 119.228 119.914 0.191 0.000 2.343 61 V HA -0.164 3.962 4.120 0.010 0.000 0.247 61 V C 1.946 178.112 176.094 0.120 0.000 1.051 61 V CA 2.022 64.405 62.300 0.139 0.000 1.036 61 V CB -1.695 30.197 31.823 0.115 0.000 0.654 61 V HN 0.974 nan 8.190 nan 0.000 0.451 62 D N 1.241 121.712 120.400 0.119 0.000 2.350 62 D HA 0.126 4.771 4.640 0.010 0.000 0.216 62 D C 1.757 178.101 176.300 0.073 0.000 0.968 62 D CA 1.099 55.148 54.000 0.081 0.000 0.894 62 D CB -0.616 40.221 40.800 0.061 0.000 0.909 62 D HN 0.984 nan 8.370 nan 0.000 0.520 63 G N -0.413 108.448 108.800 0.100 0.000 2.155 63 G HA2 -0.342 3.624 3.960 0.010 0.000 0.257 63 G HA3 -0.342 3.624 3.960 0.010 0.000 0.257 63 G C 1.083 176.026 174.900 0.072 0.000 0.983 63 G CA 1.112 46.286 45.100 0.123 0.000 0.676 63 G HN 0.716 nan 8.290 nan 0.000 0.528 64 T N -2.999 111.524 114.554 -0.053 0.000 3.040 64 T HA 0.451 4.807 4.350 0.010 0.000 0.250 64 T C 0.939 175.366 174.700 -0.454 0.000 1.058 64 T CA 0.332 62.334 62.100 -0.164 0.000 0.988 64 T CB 0.462 69.268 68.868 -0.103 0.000 0.993 64 T HN 0.467 nan 8.240 nan 0.000 0.519 65 R N 1.412 121.620 120.500 -0.487 0.000 2.494 65 R HA 0.490 4.836 4.340 0.010 0.000 0.305 65 R C -1.101 174.757 176.300 -0.737 0.000 0.959 65 R CA -0.748 55.002 56.100 -0.584 0.000 0.864 65 R CB 1.044 31.186 30.300 -0.264 0.000 1.159 65 R HN 0.419 nan 8.270 nan 0.000 0.446 66 H N 2.947 121.892 119.070 -0.208 0.000 2.547 66 H HA 0.258 4.819 4.556 0.010 0.000 0.342 66 H C -0.854 174.363 175.328 -0.184 0.000 1.048 66 H CA -0.541 55.443 56.048 -0.106 0.000 1.204 66 H CB 1.187 30.945 29.762 -0.008 0.000 1.493 66 H HN 0.493 nan 8.280 nan 0.000 0.511 67 Y N 0.941 121.391 120.300 0.251 0.000 2.420 67 Y HA 0.426 4.982 4.550 0.010 0.000 0.334 67 Y C 0.845 176.771 175.900 0.044 0.000 1.094 67 Y CA -0.834 57.334 58.100 0.113 0.000 1.126 67 Y CB 1.861 40.379 38.460 0.097 0.000 1.217 67 Y HN 0.362 nan 8.280 nan 0.000 0.462 68 R N 1.893 122.416 120.500 0.038 0.000 2.409 68 R HA 0.680 5.026 4.340 0.010 0.000 0.313 68 R C -2.198 173.870 176.300 -0.386 0.000 0.953 68 R CA -0.547 55.391 56.100 -0.271 0.000 0.849 68 R CB 1.033 31.032 30.300 -0.502 0.000 1.171 68 R HN 0.614 nan 8.270 nan 0.000 0.458 69 V N 5.178 124.931 119.914 -0.268 0.000 2.384 69 V HA 0.421 4.547 4.120 0.010 0.000 0.287 69 V C -0.416 175.576 176.094 -0.170 0.000 1.020 69 V CA -0.754 61.482 62.300 -0.107 0.000 0.850 69 V CB 1.395 33.277 31.823 0.099 0.000 0.987 69 V HN 0.664 nan 8.190 nan 0.000 0.436 70 W N 2.676 124.026 121.300 0.082 0.000 2.349 70 W HA 0.453 5.118 4.660 0.009 0.000 0.309 70 W C -0.027 176.533 176.519 0.068 0.000 1.083 70 W CA -0.523 56.871 57.345 0.081 0.000 1.224 70 W CB 1.932 31.423 29.460 0.052 0.000 1.256 70 W HN 0.383 nan 8.180 nan 0.000 0.461 71 T N 2.759 117.474 114.554 0.268 0.000 2.758 71 T HA 0.501 4.857 4.350 0.010 0.000 0.285 71 T C -0.017 174.741 174.700 0.096 0.000 0.981 71 T CA -0.365 61.809 62.100 0.124 0.000 0.965 71 T CB 1.355 70.258 68.868 0.057 0.000 0.927 71 T HN 0.398 nan 8.240 nan 0.000 0.448 72 A N 3.584 126.422 122.820 0.031 0.000 2.258 72 A HA 0.695 5.020 4.320 0.010 0.000 0.316 72 A C -0.262 177.256 177.584 -0.111 0.000 1.279 72 A CA -0.606 51.371 52.037 -0.101 0.000 0.876 72 A CB 0.499 19.476 19.000 -0.038 0.000 1.170 72 A HN 0.684 nan 8.150 nan 0.000 0.520 73 V N 5.100 124.750 119.914 -0.440 0.000 2.398 73 V HA 0.329 4.455 4.120 0.010 0.000 0.286 73 V C -2.328 173.249 176.094 -0.863 0.000 1.026 73 V CA -1.869 60.047 62.300 -0.641 0.000 0.868 73 V CB 1.641 33.039 31.823 -0.709 0.000 0.982 73 V HN 0.742 nan 8.190 nan 0.000 0.443 74 P HA 0.109 nan 4.420 nan 0.000 0.266 74 P C 0.262 177.275 177.300 -0.477 0.000 1.195 74 P CA 0.135 62.419 63.100 -1.359 0.000 0.768 74 P CB 0.483 31.573 31.700 -1.017 0.000 0.838 75 N N -0.315 118.227 118.700 -0.264 0.000 2.467 75 N HA -0.015 4.730 4.740 0.010 0.000 0.184 75 N C 0.305 175.823 175.510 0.013 0.000 1.106 75 N CA 0.603 53.640 53.050 -0.021 0.000 0.892 75 N CB -0.313 38.176 38.487 0.004 0.000 0.969 75 N HN 0.493 nan 8.380 nan 0.000 0.454 76 T N -1.789 112.775 114.554 0.016 0.000 2.875 76 T HA 0.308 4.664 4.350 0.010 0.000 0.284 76 T C 0.364 175.150 174.700 0.144 0.000 0.995 76 T CA -0.717 61.427 62.100 0.072 0.000 1.060 76 T CB 1.359 70.274 68.868 0.077 0.000 0.967 76 T HN -0.130 nan 8.240 nan 0.000 0.476 77 T N 2.876 117.473 114.554 0.071 0.000 2.933 77 T HA 0.371 4.726 4.350 0.010 0.000 0.306 77 T C 0.783 175.413 174.700 -0.117 0.000 1.045 77 T CA -0.065 62.037 62.100 0.003 0.000 1.143 77 T CB -0.076 68.772 68.868 -0.033 0.000 1.003 77 T HN 1.001 nan 8.240 nan 0.000 0.540 78 A N 5.165 127.693 122.820 -0.487 0.000 2.388 78 A HA 0.538 4.864 4.320 0.010 0.000 0.257 78 A C -1.929 175.395 177.584 -0.434 0.000 1.095 78 A CA -1.438 49.999 52.037 -1.001 0.000 0.791 78 A CB -0.302 17.597 19.000 -1.835 0.000 1.029 78 A HN 0.564 nan 8.150 nan 0.000 0.489 79 P HA 0.243 nan 4.420 nan 0.000 0.270 79 P C 1.031 178.241 177.300 -0.149 0.000 1.223 79 P CA 0.462 63.472 63.100 -0.150 0.000 0.785 79 P CB 0.648 32.297 31.700 -0.085 0.000 0.923 80 A N 1.868 124.631 122.820 -0.095 0.000 1.884 80 A HA -0.257 4.068 4.320 0.010 0.000 0.219 80 A C 2.168 179.709 177.584 -0.072 0.000 1.197 80 A CA 2.773 54.764 52.037 -0.077 0.000 0.637 80 A CB -1.971 16.999 19.000 -0.050 0.000 0.827 80 A HN 0.647 nan 8.150 nan 0.000 0.450 81 S N -1.502 114.165 115.700 -0.056 0.000 2.440 81 S HA 0.343 4.818 4.470 0.010 0.000 0.238 81 S C 1.194 175.765 174.600 -0.048 0.000 1.010 81 S CA 1.093 59.269 58.200 -0.040 0.000 0.972 81 S CB -1.003 62.183 63.200 -0.022 0.000 0.774 81 S HN 2.250 nan 8.310 nan 0.000 0.501 82 G N -0.321 108.426 108.800 -0.088 0.000 2.515 82 G HA2 0.029 3.995 3.960 0.010 0.000 0.686 82 G HA3 0.029 3.995 3.960 0.010 0.000 0.686 82 G C -1.001 173.868 174.900 -0.051 0.000 1.274 82 G CA -0.891 44.145 45.100 -0.106 0.000 0.874 82 G HN 0.215 nan 8.290 nan 0.000 0.631 83 Y N 1.567 121.862 120.300 -0.009 0.000 2.526 83 Y HA 0.366 4.922 4.550 0.009 0.000 0.330 83 Y C -0.810 175.092 175.900 0.004 0.000 1.156 83 Y CA -0.740 57.353 58.100 -0.011 0.000 1.419 83 Y CB 0.446 38.891 38.460 -0.025 0.000 1.250 83 Y HN 0.442 nan 8.280 nan 0.000 0.540 84 P HA 0.244 nan 4.420 nan 0.000 0.274 84 P C -0.673 176.691 177.300 0.108 0.000 1.246 84 P CA -0.150 63.021 63.100 0.119 0.000 0.795 84 P CB 1.785 33.544 31.700 0.098 0.000 1.006 85 I N 0.859 121.490 120.570 0.103 0.000 2.619 85 I HA 0.392 4.568 4.170 0.010 0.000 0.292 85 I C -1.639 174.542 176.117 0.108 0.000 1.100 85 I CA -1.343 59.996 61.300 0.065 0.000 1.043 85 I CB 1.989 40.027 38.000 0.063 0.000 1.239 85 I HN 0.105 nan 8.210 nan 0.000 0.420 86 L N 8.056 129.287 121.223 0.014 0.000 2.372 86 L HA 0.518 4.863 4.340 0.010 0.000 0.274 86 L C -1.421 175.458 176.870 0.014 0.000 0.988 86 L CA -0.103 54.789 54.840 0.088 0.000 0.833 86 L CB 1.217 43.294 42.059 0.030 0.000 1.236 86 L HN 0.481 nan 8.230 nan 0.000 0.410 90 D N 0.899 121.586 120.400 0.478 0.000 2.689 90 D HA -0.152 4.494 4.640 0.010 0.000 0.237 90 D C 1.252 177.707 176.300 0.259 0.000 1.148 90 D CA 1.161 55.444 54.000 0.472 0.000 0.656 90 D CB -0.736 40.492 40.800 0.712 0.000 1.050 90 D HN 0.991 nan 8.370 nan 0.000 0.426 91 G N 0.643 109.591 108.800 0.248 0.000 2.505 91 G HA2 -0.367 3.599 3.960 0.010 0.000 0.220 91 G HA3 -0.367 3.599 3.960 0.010 0.000 0.220 91 G C 1.529 176.506 174.900 0.129 0.000 1.145 91 G CA 1.420 46.657 45.100 0.228 0.000 0.761 91 G HN 0.417 nan 8.290 nan 0.000 0.571 92 N N 1.125 119.924 118.700 0.166 0.000 2.166 92 N HA 0.051 4.797 4.740 0.010 0.000 0.186 92 N C 2.370 177.703 175.510 -0.295 0.000 1.019 92 N CA 1.370 54.399 53.050 -0.034 0.000 0.856 92 N CB -0.321 38.217 38.487 0.085 0.000 0.993 92 N HN 0.381 nan 8.380 nan 0.000 0.426 93 A N 0.916 123.491 122.820 -0.409 0.000 1.873 93 A HA 0.019 4.345 4.320 0.010 0.000 0.215 93 A C 1.281 178.688 177.584 -0.295 0.000 1.186 93 A CA 0.620 52.307 52.037 -0.582 0.000 0.616 93 A CB -0.742 17.473 19.000 -1.309 0.000 0.823 93 A HN 0.058 nan 8.150 nan 0.000 0.442 97 R N 0.066 120.488 120.500 -0.129 0.000 2.404 97 R HA 0.327 4.673 4.340 0.010 0.000 0.237 97 R C -0.084 176.252 176.300 0.060 0.000 0.907 97 R CA -0.514 55.590 56.100 0.007 0.000 1.063 97 R CB 0.887 31.282 30.300 0.158 0.000 1.134 97 R HN 0.041 nan 8.270 nan 0.000 0.529 98 L N 3.381 124.586 121.223 -0.030 0.000 2.462 98 L HA 0.015 4.360 4.340 0.010 0.000 0.272 98 L C -0.058 176.784 176.870 -0.047 0.000 1.166 98 L CA 0.412 55.245 54.840 -0.012 0.000 0.880 98 L CB 0.245 42.221 42.059 -0.137 0.000 1.142 98 L HN 0.177 nan 8.230 nan 0.000 0.473 99 D N 2.095 122.477 120.400 -0.031 0.000 2.414 99 D HA 0.186 4.832 4.640 0.010 0.000 0.241 99 D C -0.118 176.176 176.300 -0.010 0.000 1.008 99 D CA -0.534 53.449 54.000 -0.028 0.000 1.001 99 D CB 1.067 41.846 40.800 -0.035 0.000 1.277 99 D HN 0.407 nan 8.370 nan 0.000 0.538 100 D N -0.430 119.994 120.400 0.039 0.000 2.234 100 D HA -0.129 4.517 4.640 0.010 0.000 0.205 100 D C 1.473 177.799 176.300 0.043 0.000 0.962 100 D CA 0.579 54.649 54.000 0.118 0.000 0.855 100 D CB 0.378 41.302 40.800 0.206 0.000 0.951 100 D HN 0.463 nan 8.370 nan 0.000 0.500 101 E N 0.918 121.118 120.200 -0.001 0.000 2.085 101 E HA -0.174 4.182 4.350 0.010 0.000 0.194 101 E C 2.210 178.738 176.600 -0.121 0.000 0.994 101 E CA 0.511 56.883 56.400 -0.046 0.000 0.801 101 E CB -0.165 29.509 29.700 -0.044 0.000 0.743 101 E HN 0.213 nan 8.360 nan 0.000 0.453 102 L N 0.756 121.902 121.223 -0.129 0.000 2.027 102 L HA -0.128 4.218 4.340 0.010 0.000 0.206 102 L C 2.422 179.171 176.870 -0.202 0.000 1.074 102 L CA 1.334 56.070 54.840 -0.172 0.000 0.745 102 L CB -0.516 41.432 42.059 -0.184 0.000 0.898 102 L HN 0.112 nan 8.230 nan 0.000 0.433 103 L N -0.314 120.793 121.223 -0.193 0.000 2.042 103 L HA -0.265 4.081 4.340 0.010 0.000 0.210 103 L C 2.675 179.234 176.870 -0.519 0.000 1.076 103 L CA 1.896 56.613 54.840 -0.205 0.000 0.749 103 L CB -0.799 41.250 42.059 -0.016 0.000 0.893 103 L HN 0.374 nan 8.230 nan 0.000 0.432 104 K N 0.181 120.063 120.400 -0.864 0.000 2.009 104 K HA -0.299 4.026 4.320 0.010 0.000 0.210 104 K C 2.255 178.532 176.600 -0.538 0.000 1.049 104 K CA 1.946 57.481 56.287 -1.253 0.000 0.929 104 K CB -0.096 32.038 32.500 -0.610 0.000 0.714 104 K HN 0.062 nan 8.250 nan 0.000 0.440 105 Q N 1.086 120.699 119.800 -0.311 0.000 2.096 105 Q HA -0.121 4.225 4.340 0.010 0.000 0.204 105 Q C 2.018 177.927 176.000 -0.151 0.000 0.982 105 Q CA 1.778 57.471 55.803 -0.184 0.000 0.850 105 Q CB -0.323 28.327 28.738 -0.146 0.000 0.901 105 Q HN 0.479 nan 8.270 nan 0.000 0.422 106 L N -0.359 120.773 121.223 -0.153 0.000 2.131 106 L HA -0.125 4.221 4.340 0.010 0.000 0.210 106 L C 2.194 179.032 176.870 -0.054 0.000 1.092 106 L CA 1.206 56.000 54.840 -0.077 0.000 0.759 106 L CB -0.342 41.700 42.059 -0.029 0.000 0.903 106 L HN 0.113 nan 8.230 nan 0.000 0.435 107 S N -0.775 114.852 115.700 -0.121 0.000 2.481 107 S HA -0.083 4.393 4.470 0.010 0.000 0.231 107 S C 1.706 176.281 174.600 -0.042 0.000 0.996 107 S CA 0.574 58.727 58.200 -0.078 0.000 0.942 107 S CB -0.103 63.008 63.200 -0.148 0.000 0.768 107 S HN 0.373 nan 8.310 nan 0.000 0.520 108 E N 1.109 121.269 120.200 -0.066 0.000 2.268 108 E HA 0.035 4.391 4.350 0.010 0.000 0.195 108 E C 0.990 177.585 176.600 -0.008 0.000 0.995 108 E CA 0.989 57.371 56.400 -0.030 0.000 0.836 108 E CB 0.139 29.814 29.700 -0.041 0.000 0.763 108 E HN 0.340 nan 8.360 nan 0.000 0.491 109 K N -0.718 119.678 120.400 -0.006 0.000 3.430 109 K HA 0.265 4.591 4.320 0.010 0.000 0.275 109 K C -0.011 176.603 176.600 0.022 0.000 0.982 109 K CA -0.054 56.238 56.287 0.009 0.000 1.580 109 K CB -0.062 32.444 32.500 0.010 0.000 3.291 109 K HN -0.286 nan 8.250 nan 0.000 0.986 110 T N 4.384 118.958 114.554 0.033 0.000 3.145 110 T HA 0.311 4.667 4.350 0.010 0.000 0.362 110 T C -2.676 172.067 174.700 0.071 0.000 1.340 110 T CA -1.483 60.651 62.100 0.056 0.000 1.069 110 T CB 0.759 69.661 68.868 0.055 0.000 1.129 110 T HN 0.198 nan 8.240 nan 0.000 0.585 111 P HA 0.143 nan 4.420 nan 0.000 0.263 111 P C -2.714 174.628 177.300 0.069 0.000 1.195 111 P CA -1.096 62.044 63.100 0.066 0.000 0.762 111 P CB 0.255 31.957 31.700 0.002 0.000 0.799 112 P HA 0.152 nan 4.420 nan 0.000 0.282 112 P C -0.413 176.887 177.300 -0.001 0.000 1.259 112 P CA -0.484 62.643 63.100 0.045 0.000 0.826 112 P CB 1.050 32.772 31.700 0.037 0.000 1.064 113 V N 3.035 122.902 119.914 -0.079 0.000 2.530 113 V HA 0.172 4.298 4.120 0.010 0.000 0.282 113 V C 0.736 176.782 176.094 -0.081 0.000 1.048 113 V CA -0.134 62.090 62.300 -0.127 0.000 0.997 113 V CB 0.265 31.995 31.823 -0.154 0.000 0.987 113 V HN 0.332 nan 8.190 nan 0.000 0.477 114 I N 5.260 125.793 120.570 -0.062 0.000 2.354 114 I HA 0.395 4.571 4.170 0.010 0.000 0.292 114 I C -0.559 175.492 176.117 -0.108 0.000 0.989 114 I CA -0.644 60.593 61.300 -0.104 0.000 1.188 114 I CB 1.838 39.766 38.000 -0.121 0.000 1.342 114 I HN 0.254 nan 8.210 nan 0.000 0.457 115 V N 5.936 125.740 119.914 -0.184 0.000 2.293 115 V HA 0.448 4.574 4.120 0.010 0.000 0.275 115 V C 0.459 176.560 176.094 0.011 0.000 1.021 115 V CA -0.623 61.588 62.300 -0.147 0.000 0.815 115 V CB 1.155 32.684 31.823 -0.490 0.000 1.025 115 V HN 0.821 nan 8.190 nan 0.000 0.448 116 A N 5.025 127.915 122.820 0.117 0.000 2.506 116 A HA 0.598 4.924 4.320 0.010 0.000 0.320 116 A C -0.012 177.732 177.584 0.266 0.000 1.424 116 A CA -0.351 51.794 52.037 0.179 0.000 1.044 116 A CB 0.229 19.331 19.000 0.171 0.000 1.140 116 A HN 0.675 nan 8.150 nan 0.000 0.538 117 V N 4.043 124.082 119.914 0.208 0.000 2.364 117 V HA 0.412 4.538 4.120 0.010 0.000 0.252 117 V C 1.176 177.362 176.094 0.153 0.000 1.075 117 V CA 0.610 63.011 62.300 0.169 0.000 1.033 117 V CB -0.151 31.771 31.823 0.166 0.000 1.116 117 V HN 0.928 nan 8.190 nan 0.000 0.488 118 G N 3.323 112.212 108.800 0.148 0.000 2.857 118 G HA2 0.646 4.612 3.960 0.010 0.000 0.217 118 G HA3 0.646 4.612 3.960 0.010 0.000 0.217 118 G C -1.513 173.300 174.900 -0.145 0.000 1.357 118 G CA -0.543 44.631 45.100 0.124 0.000 1.033 118 G HN 0.413 nan 8.290 nan 0.000 0.571 119 Y N -0.976 119.429 120.300 0.175 0.000 2.536 119 Y HA 0.387 4.943 4.550 0.009 0.000 0.347 119 Y C 0.424 176.352 175.900 0.046 0.000 1.000 119 Y CA -0.661 57.472 58.100 0.055 0.000 1.051 119 Y CB 2.093 40.546 38.460 -0.011 0.000 1.259 119 Y HN 0.316 nan 8.280 nan 0.000 0.468 120 Q N 2.009 121.921 119.800 0.187 0.000 2.489 120 Q HA 0.250 4.596 4.340 0.010 0.000 0.231 120 Q C -0.263 175.812 176.000 0.125 0.000 1.273 120 Q CA 0.183 56.057 55.803 0.120 0.000 0.898 120 Q CB 0.270 29.070 28.738 0.103 0.000 1.545 120 Q HN 0.659 nan 8.270 nan 0.000 0.538 121 T N -0.191 114.444 114.554 0.136 0.000 2.718 121 T HA 0.220 4.576 4.350 0.010 0.000 0.306 121 T C -0.249 174.516 174.700 0.108 0.000 1.485 121 T CA -0.689 61.473 62.100 0.103 0.000 0.997 121 T CB 1.112 70.035 68.868 0.091 0.000 1.504 121 T HN 0.384 nan 8.240 nan 0.000 0.497 122 N N 0.578 119.321 118.700 0.072 0.000 2.325 122 N HA 0.250 4.996 4.740 0.010 0.000 0.182 122 N C 0.277 175.812 175.510 0.041 0.000 1.088 122 N CA 0.176 53.260 53.050 0.058 0.000 0.879 122 N CB 0.090 38.600 38.487 0.037 0.000 0.983 122 N HN 0.495 nan 8.380 nan 0.000 0.471 123 L N 1.802 123.052 121.223 0.046 0.000 2.399 123 L HA 0.301 4.646 4.340 0.010 0.000 0.265 123 L C -0.939 175.940 176.870 0.016 0.000 1.089 123 L CA -1.594 53.267 54.840 0.036 0.000 0.802 123 L CB 0.792 42.883 42.059 0.053 0.000 1.180 123 L HN -0.161 nan 8.230 nan 0.000 0.454 124 P HA -0.075 nan 4.420 nan 0.000 0.223 124 P C -0.200 176.847 177.300 -0.423 0.000 1.151 124 P CA 1.255 64.203 63.100 -0.253 0.000 0.787 124 P CB 0.214 31.724 31.700 -0.317 0.000 0.788 125 F N -0.374 119.586 119.950 0.018 0.000 2.565 125 F HA 0.365 4.897 4.527 0.009 0.000 0.313 125 F C 0.266 176.065 175.800 -0.002 0.000 1.091 125 F CA -1.037 56.986 58.000 0.038 0.000 0.915 125 F CB 1.722 40.717 39.000 -0.008 0.000 1.208 125 F HN -0.326 nan 8.300 nan 0.000 0.453 126 D N 3.938 124.421 120.400 0.138 0.000 2.479 126 D HA 0.273 4.918 4.640 0.010 0.000 0.247 126 D C 1.011 177.209 176.300 -0.171 0.000 1.119 126 D CA -0.013 53.905 54.000 -0.137 0.000 0.922 126 D CB 0.762 41.241 40.800 -0.535 0.000 1.014 126 D HN 0.539 nan 8.370 nan 0.000 0.510 127 L N 2.378 123.564 121.223 -0.061 0.000 2.043 127 L HA -0.232 4.114 4.340 0.010 0.000 0.212 127 L C 1.959 178.768 176.870 -0.101 0.000 1.075 127 L CA 0.965 55.777 54.840 -0.047 0.000 0.752 127 L CB -0.340 41.707 42.059 -0.020 0.000 0.891 127 L HN 0.333 nan 8.230 nan 0.000 0.432 128 N N -0.584 118.026 118.700 -0.151 0.000 2.207 128 N HA -0.091 4.654 4.740 0.010 0.000 0.182 128 N C 2.057 177.426 175.510 -0.234 0.000 1.020 128 N CA 1.371 54.326 53.050 -0.158 0.000 0.858 128 N CB -0.193 38.207 38.487 -0.145 0.000 0.991 128 N HN 0.204 nan 8.380 nan 0.000 0.427 129 S N 1.787 117.246 115.700 -0.402 0.000 2.351 129 S HA -0.171 4.304 4.470 0.010 0.000 0.220 129 S C 1.968 176.284 174.600 -0.474 0.000 1.035 129 S CA 1.332 59.210 58.200 -0.537 0.000 1.031 129 S CB -0.243 62.202 63.200 -1.258 0.000 0.928 129 S HN 0.520 nan 8.310 nan 0.000 0.433 130 R N 1.921 122.059 120.500 -0.603 0.000 2.096 130 R HA 0.057 4.402 4.340 0.010 0.000 0.235 130 R C 2.232 178.082 176.300 -0.751 0.000 1.127 130 R CA 1.346 56.883 56.100 -0.937 0.000 0.968 130 R CB -0.682 29.201 30.300 -0.695 0.000 0.861 130 R HN 0.327 nan 8.270 nan 0.000 0.440 131 A N 0.401 122.991 122.820 -0.383 0.000 2.019 131 A HA -0.187 4.139 4.320 0.010 0.000 0.219 131 A C 1.858 179.230 177.584 -0.352 0.000 1.164 131 A CA 1.170 52.962 52.037 -0.409 0.000 0.644 131 A CB -0.592 18.318 19.000 -0.150 0.000 0.805 131 A HN 0.615 nan 8.150 nan 0.000 0.449 132 Y N 0.352 120.448 120.300 -0.339 0.000 2.301 132 Y HA 0.029 4.585 4.550 0.010 0.000 0.295 132 Y C 1.610 177.413 175.900 -0.162 0.000 1.126 132 Y CA 1.106 59.080 58.100 -0.210 0.000 1.154 132 Y CB 0.018 38.391 38.460 -0.146 0.000 1.075 132 Y HN 0.284 nan 8.280 nan 0.000 0.534 133 D N -0.633 119.540 120.400 -0.378 0.000 2.218 133 D HA -0.167 4.479 4.640 0.010 0.000 0.204 133 D C 1.397 177.613 176.300 -0.138 0.000 0.976 133 D CA 1.280 55.044 54.000 -0.393 0.000 0.853 133 D CB -0.146 40.264 40.800 -0.649 0.000 0.939 133 D HN 0.420 nan 8.370 nan 0.000 0.481 134 Y N 0.582 120.670 120.300 -0.354 0.000 2.500 134 Y HA 0.107 4.663 4.550 0.010 0.000 0.270 134 Y C 1.135 177.001 175.900 -0.057 0.000 1.134 134 Y CA -0.310 57.703 58.100 -0.145 0.000 1.293 134 Y CB -0.926 37.479 38.460 -0.092 0.000 1.063 134 Y HN -0.162 nan 8.280 nan 0.000 0.534 135 T N 1.107 115.588 114.554 -0.121 0.000 2.856 135 T HA 0.305 4.660 4.350 0.010 0.000 0.292 135 T C -2.698 171.940 174.700 -0.103 0.000 0.980 135 T CA -2.198 59.730 62.100 -0.288 0.000 1.091 135 T CB 1.898 70.511 68.868 -0.424 0.000 0.936 135 T HN -0.091 nan 8.240 nan 0.000 0.503 136 P HA 0.175 nan 4.420 nan 0.000 0.268 136 P C 0.654 178.013 177.300 0.098 0.000 1.204 136 P CA -0.266 62.857 63.100 0.039 0.000 0.768 136 P CB 0.814 32.545 31.700 0.053 0.000 0.842 137 A N 4.667 127.534 122.820 0.077 0.000 1.898 137 A HA -0.058 4.268 4.320 0.010 0.000 0.216 137 A C 2.295 179.936 177.584 0.095 0.000 1.181 137 A CA 1.857 53.945 52.037 0.085 0.000 0.620 137 A CB -1.518 17.523 19.000 0.069 0.000 0.819 137 A HN 0.561 nan 8.150 nan 0.000 0.442 138 A N 0.318 123.188 122.820 0.084 0.000 1.884 138 A HA -0.147 4.179 4.320 0.010 0.000 0.219 138 A C 1.360 178.998 177.584 0.090 0.000 1.197 138 A CA 1.770 53.852 52.037 0.075 0.000 0.637 138 A CB -0.501 18.538 19.000 0.065 0.000 0.827 138 A HN 0.703 nan 8.150 nan 0.000 0.450 153 K N 2.345 122.720 120.400 -0.042 0.000 2.379 153 K HA 0.245 4.570 4.320 0.010 0.000 0.284 153 K C -0.819 175.881 176.600 0.166 0.000 1.044 153 K CA 0.175 56.438 56.287 -0.040 0.000 0.974 153 K CB 0.677 33.001 32.500 -0.293 0.000 0.962 153 K HN 0.628 nan 8.250 nan 0.000 0.474 154 S N 1.742 117.615 115.700 0.288 0.000 2.697 154 S HA 0.692 5.168 4.470 0.010 0.000 0.289 154 S C 0.357 175.134 174.600 0.296 0.000 1.149 154 S CA -0.207 58.177 58.200 0.306 0.000 0.850 154 S CB 1.613 64.919 63.200 0.177 0.000 1.151 154 S HN 0.932 nan 8.310 nan 0.000 0.491 155 G N -0.572 108.250 108.800 0.037 0.000 2.142 155 G HA2 -0.042 3.924 3.960 0.010 0.000 0.225 155 G HA3 -0.042 3.924 3.960 0.010 0.000 0.225 155 G C 0.629 175.397 174.900 -0.221 0.000 1.015 155 G CA 0.060 45.154 45.100 -0.009 0.000 0.716 155 G HN 1.642 nan 8.290 nan 0.000 0.508 156 G N 0.123 108.468 108.800 -0.757 0.000 3.434 156 G HA2 0.419 4.384 3.960 0.010 0.000 0.258 156 G HA3 0.419 4.384 3.960 0.010 0.000 0.258 156 G C 1.613 176.400 174.900 -0.189 0.000 1.128 156 G CA 1.265 45.880 45.100 -0.808 0.000 0.792 156 G HN 1.426 nan 8.290 nan 0.000 0.539 157 S N 1.529 117.236 115.700 0.012 0.000 2.359 157 S HA -0.223 4.252 4.470 0.010 0.000 0.224 157 S C 2.115 176.945 174.600 0.384 0.000 1.035 157 S CA 1.454 59.878 58.200 0.373 0.000 1.018 157 S CB -0.332 63.087 63.200 0.365 0.000 0.876 157 S HN 0.264 nan 8.310 nan 0.000 0.448 158 N N 2.799 121.607 118.700 0.180 0.000 2.120 158 N HA -0.037 4.708 4.740 0.010 0.000 0.188 158 N C 1.537 177.125 175.510 0.129 0.000 1.024 158 N CA 1.718 54.847 53.050 0.131 0.000 0.852 158 N CB -0.929 37.605 38.487 0.078 0.000 1.003 158 N HN 0.708 nan 8.380 nan 0.000 0.424 159 N N -0.487 118.294 118.700 0.134 0.000 2.270 159 N HA -0.061 4.685 4.740 0.010 0.000 0.181 159 N C 1.329 176.930 175.510 0.152 0.000 1.016 159 N CA 0.328 53.454 53.050 0.128 0.000 0.870 159 N CB -0.147 38.429 38.487 0.148 0.000 0.979 159 N HN 0.113 nan 8.380 nan 0.000 0.431 160 F N 2.116 122.098 119.950 0.053 0.000 2.259 160 F HA 0.088 4.621 4.527 0.009 0.000 0.298 160 F C 2.309 178.125 175.800 0.027 0.000 1.088 160 F CA 0.909 58.910 58.000 0.003 0.000 1.358 160 F CB -0.056 38.922 39.000 -0.037 0.000 1.040 160 F HN -0.171 nan 8.300 nan 0.000 0.505 161 R N -0.027 120.524 120.500 0.086 0.000 2.073 161 R HA -0.184 4.162 4.340 0.010 0.000 0.229 161 R C 2.323 178.545 176.300 -0.131 0.000 1.120 161 R CA 1.541 57.670 56.100 0.048 0.000 0.967 161 R CB -0.394 30.009 30.300 0.173 0.000 0.862 161 R HN 0.333 nan 8.270 nan 0.000 0.436 162 Q N 0.745 120.498 119.800 -0.078 0.000 2.061 162 Q HA -0.191 4.154 4.340 0.010 0.000 0.204 162 Q C 1.987 177.878 176.000 -0.182 0.000 0.984 162 Q CA 1.914 57.656 55.803 -0.103 0.000 0.846 162 Q CB -0.399 28.319 28.738 -0.032 0.000 0.902 162 Q HN 0.382 nan 8.270 nan 0.000 0.421 163 L N -0.269 120.831 121.223 -0.205 0.000 1.989 163 L HA -0.131 4.214 4.340 0.010 0.000 0.211 163 L C 2.120 178.719 176.870 -0.452 0.000 1.071 163 L CA 1.898 56.569 54.840 -0.283 0.000 0.749 163 L CB -0.982 40.902 42.059 -0.292 0.000 0.890 163 L HN 0.468 nan 8.230 nan 0.000 0.431 164 L N -0.163 120.703 121.223 -0.595 0.000 1.989 164 L HA -0.220 4.126 4.340 0.010 0.000 0.211 164 L C 2.394 178.928 176.870 -0.561 0.000 1.071 164 L CA 2.087 56.554 54.840 -0.623 0.000 0.749 164 L CB -0.751 40.908 42.059 -0.667 0.000 0.890 164 L HN 0.436 nan 8.230 nan 0.000 0.431 165 E N -1.635 118.228 120.200 -0.562 0.000 2.216 165 E HA -0.105 4.250 4.350 0.010 0.000 0.192 165 E C 1.588 177.807 176.600 -0.635 0.000 0.988 165 E CA 1.217 57.103 56.400 -0.857 0.000 0.834 165 E CB 0.024 29.257 29.700 -0.779 0.000 0.772 165 E HN 0.710 nan 8.360 nan 0.000 0.479 166 T N -2.732 111.597 114.554 -0.374 0.000 3.044 166 T HA 0.251 4.607 4.350 0.010 0.000 0.260 166 T C 1.491 176.100 174.700 -0.153 0.000 1.019 166 T CA -0.341 61.625 62.100 -0.224 0.000 0.921 166 T CB 0.454 69.237 68.868 -0.142 0.000 1.053 166 T HN -0.063 nan 8.240 nan 0.000 0.533 167 R N -0.227 120.151 120.500 -0.204 0.000 2.610 167 R HA 0.517 4.863 4.340 0.010 0.000 0.171 167 R C 2.031 178.217 176.300 -0.191 0.000 0.892 167 R CA 0.148 56.183 56.100 -0.108 0.000 1.086 167 R CB 0.023 30.287 30.300 -0.061 0.000 1.320 167 R HN 0.194 nan 8.270 nan 0.000 0.582 168 I N 1.438 121.674 120.570 -0.556 0.000 2.163 168 I HA -0.170 4.005 4.170 0.010 0.000 0.240 168 I C 2.610 178.619 176.117 -0.180 0.000 1.081 168 I CA 1.461 62.324 61.300 -0.727 0.000 1.353 168 I CB -0.420 37.058 38.000 -0.870 0.000 1.054 168 I HN 0.206 nan 8.210 nan 0.000 0.407 169 A N 1.421 124.145 122.820 -0.161 0.000 1.865 169 A HA -0.142 4.184 4.320 0.010 0.000 0.217 169 A C 0.110 177.767 177.584 0.121 0.000 1.191 169 A CA 1.955 54.026 52.037 0.056 0.000 0.623 169 A CB -2.034 16.818 19.000 -0.247 0.000 0.826 169 A HN 0.266 nan 8.150 nan 0.000 0.444 170 P HA -0.169 nan 4.420 nan 0.000 0.216 170 P C 1.504 178.868 177.300 0.105 0.000 1.150 170 P CA 1.778 64.922 63.100 0.074 0.000 0.837 170 P CB 0.042 31.757 31.700 0.026 0.000 0.786 171 K N 0.077 120.554 120.400 0.130 0.000 2.062 171 K HA -0.081 4.244 4.320 0.010 0.000 0.205 171 K C 1.775 178.478 176.600 0.173 0.000 1.051 171 K CA 1.360 57.755 56.287 0.180 0.000 0.941 171 K CB -1.321 31.378 32.500 0.331 0.000 0.719 171 K HN 0.054 nan 8.250 nan 0.000 0.440 172 V N -1.293 118.732 119.914 0.185 0.000 2.871 172 V HA -0.007 4.119 4.120 0.010 0.000 0.256 172 V C 1.150 177.319 176.094 0.125 0.000 1.082 172 V CA 1.423 63.816 62.300 0.156 0.000 1.105 172 V CB -0.475 31.438 31.823 0.149 0.000 0.713 172 V HN 0.250 nan 8.190 nan 0.000 0.473 173 E N 0.231 120.519 120.200 0.147 0.000 2.502 173 E HA 0.051 4.407 4.350 0.010 0.000 0.194 173 E C 0.702 177.363 176.600 0.102 0.000 1.062 173 E CA -0.212 56.265 56.400 0.128 0.000 0.867 173 E CB 0.063 29.857 29.700 0.157 0.000 0.888 173 E HN 0.692 nan 8.360 nan 0.000 0.510 174 Q N 0.272 120.131 119.800 0.098 0.000 2.274 174 Q HA 0.122 4.467 4.340 0.010 0.000 0.280 174 Q C 0.701 176.745 176.000 0.073 0.000 1.047 174 Q CA 0.667 56.518 55.803 0.080 0.000 0.907 174 Q CB 0.612 29.396 28.738 0.078 0.000 1.171 174 Q HN 0.401 nan 8.270 nan 0.000 0.381 175 G N 3.018 111.855 108.800 0.063 0.000 2.160 175 G HA2 -0.256 3.710 3.960 0.010 0.000 0.251 175 G HA3 -0.256 3.710 3.960 0.010 0.000 0.251 175 G C -0.301 174.643 174.900 0.074 0.000 1.008 175 G CA 0.010 45.147 45.100 0.060 0.000 0.724 175 G HN 0.478 nan 8.290 nan 0.000 0.514 176 L N -0.631 120.640 121.223 0.081 0.000 2.401 176 L HA 0.481 4.827 4.340 0.010 0.000 0.266 176 L C -0.200 176.727 176.870 0.095 0.000 0.991 176 L CA -1.279 53.625 54.840 0.107 0.000 0.818 176 L CB 2.057 44.187 42.059 0.118 0.000 1.321 176 L HN 0.092 nan 8.230 nan 0.000 0.413 177 N N 3.221 121.978 118.700 0.096 0.000 2.437 177 N HA 0.382 5.127 4.740 0.010 0.000 0.243 177 N C -1.183 174.374 175.510 0.078 0.000 1.041 177 N CA -0.180 52.893 53.050 0.038 0.000 0.940 177 N CB 0.460 38.919 38.487 -0.047 0.000 1.133 177 N HN 0.336 nan 8.380 nan 0.000 0.506 178 I N 1.709 122.324 120.570 0.075 0.000 2.474 178 I HA 0.188 4.364 4.170 0.010 0.000 0.294 178 I C -0.035 176.111 176.117 0.048 0.000 1.005 178 I CA -0.765 60.592 61.300 0.096 0.000 1.113 178 I CB 1.700 39.761 38.000 0.102 0.000 1.289 178 I HN 0.480 nan 8.210 nan 0.000 0.436 179 D N 5.953 126.385 120.400 0.052 0.000 2.470 179 D HA 0.120 4.766 4.640 0.010 0.000 0.226 179 D C 1.226 177.535 176.300 0.015 0.000 1.196 179 D CA -0.066 53.949 54.000 0.024 0.000 0.979 179 D CB 0.400 41.219 40.800 0.031 0.000 1.059 179 D HN 0.376 nan 8.370 nan 0.000 0.515 180 R N 1.585 122.077 120.500 -0.014 0.000 2.293 180 R HA -0.101 4.245 4.340 0.010 0.000 0.219 180 R C 1.469 177.714 176.300 -0.092 0.000 1.091 180 R CA 0.893 56.953 56.100 -0.067 0.000 1.004 180 R CB 0.224 30.465 30.300 -0.099 0.000 0.865 180 R HN 0.534 nan 8.270 nan 0.000 0.469 181 Q N -0.309 119.463 119.800 -0.046 0.000 2.425 181 Q HA 0.068 4.413 4.340 0.010 0.000 0.204 181 Q C 0.664 176.661 176.000 -0.005 0.000 0.933 181 Q CA 0.389 56.171 55.803 -0.035 0.000 0.939 181 Q CB 0.615 29.342 28.738 -0.018 0.000 1.044 181 Q HN 0.041 nan 8.270 nan 0.000 0.513 182 R N 0.898 121.405 120.500 0.011 0.000 2.767 182 R HA 0.244 4.589 4.340 0.010 0.000 0.377 182 R C -0.543 175.804 176.300 0.079 0.000 1.151 182 R CA -0.099 56.029 56.100 0.045 0.000 1.046 182 R CB 0.476 30.809 30.300 0.054 0.000 1.404 182 R HN 0.101 nan 8.270 nan 0.000 0.580 183 R N 0.047 120.588 120.500 0.068 0.000 2.390 183 R HA 0.420 4.766 4.340 0.010 0.000 0.291 183 R C 0.480 176.934 176.300 0.258 0.000 1.070 183 R CA -0.101 56.102 56.100 0.171 0.000 1.014 183 R CB 1.374 31.699 30.300 0.042 0.000 1.007 183 R HN 0.110 nan 8.270 nan 0.000 0.466 184 G N 1.592 110.614 108.800 0.369 0.000 2.574 184 G HA2 0.563 4.529 3.960 0.010 0.000 0.299 184 G HA3 0.563 4.529 3.960 0.010 0.000 0.299 184 G C -1.869 173.184 174.900 0.255 0.000 1.298 184 G CA -0.532 44.741 45.100 0.289 0.000 0.952 184 G HN 0.353 nan 8.290 nan 0.000 0.477 185 L N 0.581 121.805 121.223 0.001 0.000 2.409 185 L HA 0.840 5.186 4.340 0.010 0.000 0.272 185 L C -1.665 175.325 176.870 0.200 0.000 0.980 185 L CA -0.851 53.885 54.840 -0.174 0.000 0.826 185 L CB 1.878 43.398 42.059 -0.897 0.000 1.268 185 L HN 0.682 nan 8.230 nan 0.000 0.407 186 W N 5.394 126.734 121.300 0.067 0.000 2.785 186 W HA 0.809 5.474 4.660 0.009 0.000 0.333 186 W C -0.667 175.889 176.519 0.062 0.000 1.062 186 W CA -0.432 56.978 57.345 0.108 0.000 1.233 186 W CB 2.176 31.643 29.460 0.012 0.000 1.413 186 W HN 0.778 nan 8.180 nan 0.000 0.489 187 G N 3.979 112.070 108.800 -1.182 0.000 2.733 187 G HA2 0.419 4.385 3.960 0.010 0.000 0.297 187 G HA3 0.419 4.385 3.960 0.010 0.000 0.297 187 G C -2.409 171.825 174.900 -1.109 0.000 1.422 187 G CA -0.725 43.687 45.100 -1.147 0.000 0.942 187 G HN 0.708 nan 8.290 nan 0.000 0.510 188 H N 1.114 119.672 119.070 -0.853 0.000 2.637 188 H HA 0.698 5.260 4.556 0.010 0.000 0.363 188 H C 0.689 176.014 175.328 -0.005 0.000 1.131 188 H CA 0.559 56.418 56.048 -0.315 0.000 1.183 188 H CB 2.127 31.834 29.762 -0.092 0.000 1.637 188 H HN 0.842 nan 8.280 nan 0.000 0.531 189 S N 2.490 117.912 115.700 -0.463 0.000 4.151 189 S HA -0.346 4.130 4.470 0.010 0.000 0.603 189 S C 1.221 175.850 174.600 0.048 0.000 1.878 189 S CA 1.400 59.501 58.200 -0.165 0.000 4.246 189 S CB -1.510 61.714 63.200 0.039 0.000 0.211 189 S HN 0.739 nan 8.310 nan 0.000 0.469 190 Y N 2.342 122.726 120.300 0.140 0.000 2.274 190 Y HA 0.055 4.610 4.550 0.009 0.000 0.290 190 Y C 2.582 178.603 175.900 0.202 0.000 1.145 190 Y CA 1.459 59.647 58.100 0.146 0.000 1.203 190 Y CB -1.218 37.352 38.460 0.183 0.000 0.984 190 Y HN 0.573 nan 8.280 nan 0.000 0.533 191 G N -0.761 108.262 108.800 0.371 0.000 2.432 191 G HA2 -0.196 3.769 3.960 0.010 0.000 0.219 191 G HA3 -0.196 3.769 3.960 0.010 0.000 0.219 191 G C 2.076 176.943 174.900 -0.055 0.000 1.135 191 G CA 0.875 45.967 45.100 -0.013 0.000 0.767 191 G HN 0.521 nan 8.290 nan 0.000 0.550 192 G N 1.132 109.901 108.800 -0.052 0.000 2.421 192 G HA2 -0.171 3.795 3.960 0.010 0.000 0.216 192 G HA3 -0.171 3.795 3.960 0.010 0.000 0.216 192 G C 1.775 176.676 174.900 0.001 0.000 1.171 192 G CA 0.783 45.838 45.100 -0.075 0.000 0.775 192 G HN 0.430 nan 8.290 nan 0.000 0.543 193 L N -0.773 120.481 121.223 0.051 0.000 2.131 193 L HA 0.014 4.360 4.340 0.010 0.000 0.210 193 L C 2.556 179.455 176.870 0.049 0.000 1.092 193 L CA 0.838 55.699 54.840 0.034 0.000 0.759 193 L CB -0.451 41.596 42.059 -0.020 0.000 0.903 193 L HN 0.231 nan 8.230 nan 0.000 0.435 194 F N 0.392 120.322 119.950 -0.033 0.000 2.234 194 F HA -0.132 4.401 4.527 0.011 0.000 0.299 194 F C 2.158 177.965 175.800 0.011 0.000 1.087 194 F CA 1.132 59.122 58.000 -0.017 0.000 1.340 194 F CB -0.095 38.862 39.000 -0.072 0.000 1.031 194 F HN -0.250 nan 8.300 nan 0.000 0.500 195 V N 0.595 120.495 119.914 -0.024 0.000 2.358 195 V HA -0.285 3.840 4.120 0.010 0.000 0.246 195 V C 2.467 178.574 176.094 0.021 0.000 1.047 195 V CA 1.787 64.087 62.300 -0.000 0.000 1.035 195 V CB -0.755 31.102 31.823 0.057 0.000 0.658 195 V HN 0.355 nan 8.190 nan 0.000 0.452 196 L N 0.110 121.329 121.223 -0.006 0.000 2.056 196 L HA -0.199 4.146 4.340 0.010 0.000 0.207 196 L C 2.388 179.289 176.870 0.053 0.000 1.078 196 L CA 2.134 56.991 54.840 0.029 0.000 0.749 196 L CB -0.614 41.444 42.059 -0.002 0.000 0.901 196 L HN 0.397 nan 8.230 nan 0.000 0.433 197 D N -0.710 119.658 120.400 -0.054 0.000 2.178 197 D HA -0.149 4.496 4.640 0.010 0.000 0.201 197 D C 2.168 178.389 176.300 -0.133 0.000 0.980 197 D CA 1.130 55.079 54.000 -0.086 0.000 0.842 197 D CB 0.259 40.982 40.800 -0.128 0.000 0.948 197 D HN 0.088 nan 8.370 nan 0.000 0.472 198 S N -0.853 114.710 115.700 -0.227 0.000 2.377 198 S HA -0.063 4.412 4.470 0.010 0.000 0.223 198 S C 1.391 176.025 174.600 0.056 0.000 1.030 198 S CA 0.549 58.676 58.200 -0.122 0.000 0.970 198 S CB -0.484 62.607 63.200 -0.182 0.000 0.830 198 S HN 0.527 nan 8.310 nan 0.000 0.473 199 W N 2.673 123.822 121.300 -0.252 0.000 2.338 199 W HA -0.073 4.590 4.660 0.004 0.000 0.304 199 W C 1.488 177.940 176.519 -0.112 0.000 1.212 199 W CA 1.099 58.098 57.345 -0.577 0.000 1.264 199 W CB -0.498 28.626 29.460 -0.559 0.000 1.142 199 W HN 0.189 nan 8.180 nan 0.000 0.512 200 L N 0.660 121.848 121.223 -0.058 0.000 2.275 200 L HA -0.155 4.191 4.340 0.010 0.000 0.215 200 L C 2.211 179.084 176.870 0.005 0.000 1.119 200 L CA 1.724 56.517 54.840 -0.078 0.000 0.790 200 L CB -0.610 41.442 42.059 -0.012 0.000 0.919 200 L HN 0.192 nan 8.230 nan 0.000 0.443 201 S N -4.229 111.449 115.700 -0.036 0.000 2.651 201 S HA 0.084 4.560 4.470 0.010 0.000 0.259 201 S C 0.681 175.268 174.600 -0.021 0.000 1.073 201 S CA -0.384 57.795 58.200 -0.035 0.000 1.090 201 S CB 0.362 63.552 63.200 -0.016 0.000 1.042 201 S HN 0.134 nan 8.310 nan 0.000 0.581 202 S N 1.911 117.640 115.700 0.049 0.000 2.610 202 S HA 0.575 5.051 4.470 0.010 0.000 0.273 202 S C 0.751 175.432 174.600 0.135 0.000 1.274 202 S CA 0.170 58.458 58.200 0.147 0.000 1.023 202 S CB 1.268 64.687 63.200 0.364 0.000 0.962 202 S HN 0.607 nan 8.310 nan 0.000 0.523 203 S N 2.910 118.675 115.700 0.109 0.000 2.780 203 S HA 0.155 4.631 4.470 0.010 0.000 0.248 203 S C 0.783 175.404 174.600 0.034 0.000 1.036 203 S CA -0.404 57.828 58.200 0.053 0.000 1.061 203 S CB -0.359 62.827 63.200 -0.023 0.000 1.037 203 S HN 0.763 nan 8.310 nan 0.000 0.584 204 Y N 2.009 122.249 120.300 -0.101 0.000 2.243 204 Y HA 0.419 4.975 4.550 0.010 0.000 0.293 204 Y C -0.016 175.571 175.900 -0.521 0.000 1.124 204 Y CA 0.216 58.090 58.100 -0.376 0.000 1.159 204 Y CB 0.121 38.210 38.460 -0.619 0.000 1.008 204 Y HN 0.275 nan 8.280 nan 0.000 0.527 205 F N -0.398 119.585 119.950 0.055 0.000 2.403 205 F HA 0.385 4.917 4.527 0.008 0.000 0.326 205 F C 1.090 176.865 175.800 -0.041 0.000 1.081 205 F CA -0.858 57.055 58.000 -0.146 0.000 1.041 205 F CB 0.998 39.699 39.000 -0.499 0.000 1.234 205 F HN -0.309 nan 8.300 nan 0.000 0.503 206 R N -0.157 120.407 120.500 0.105 0.000 2.140 206 R HA 0.239 4.584 4.340 0.010 0.000 0.200 206 R C 0.003 176.453 176.300 0.250 0.000 1.069 206 R CA 0.200 56.419 56.100 0.198 0.000 1.088 206 R CB -0.459 29.899 30.300 0.097 0.000 1.012 206 R HN 0.436 nan 8.270 nan 0.000 0.500 207 S N 0.827 116.545 115.700 0.030 0.000 2.489 207 S HA 0.571 5.047 4.470 0.010 0.000 0.291 207 S C -1.165 173.381 174.600 -0.090 0.000 1.151 207 S CA -0.376 57.783 58.200 -0.069 0.000 1.082 207 S CB 0.953 63.959 63.200 -0.323 0.000 1.019 207 S HN 0.116 nan 8.310 nan 0.000 0.492 208 Y N 1.474 121.892 120.300 0.197 0.000 2.338 208 Y HA 0.397 4.953 4.550 0.010 0.000 0.333 208 Y C -1.062 174.780 175.900 -0.097 0.000 0.968 208 Y CA -0.864 57.283 58.100 0.079 0.000 1.123 208 Y CB 1.134 39.681 38.460 0.145 0.000 1.165 208 Y HN 0.591 nan 8.280 nan 0.000 0.452 209 Y N 1.562 122.048 120.300 0.310 0.000 2.464 209 Y HA 0.355 4.912 4.550 0.012 0.000 0.326 209 Y C 0.210 176.156 175.900 0.077 0.000 0.969 209 Y CA -0.703 57.550 58.100 0.255 0.000 1.270 209 Y CB 1.783 40.458 38.460 0.357 0.000 1.103 209 Y HN 0.445 nan 8.280 nan 0.000 0.491 210 S N 3.093 118.885 115.700 0.154 0.000 2.410 210 S HA 0.795 5.270 4.470 0.010 0.000 0.304 210 S C -0.322 174.318 174.600 0.067 0.000 1.095 210 S CA -0.492 57.726 58.200 0.029 0.000 1.089 210 S CB -0.054 63.142 63.200 -0.005 0.000 0.968 210 S HN 0.681 nan 8.310 nan 0.000 0.480 211 A N 3.962 126.770 122.820 -0.020 0.000 2.303 211 A HA 0.678 5.004 4.320 0.010 0.000 0.320 211 A C 0.713 178.259 177.584 -0.063 0.000 1.192 211 A CA -0.605 51.474 52.037 0.071 0.000 0.821 211 A CB 0.407 19.535 19.000 0.214 0.000 1.188 211 A HN 1.375 nan 8.150 nan 0.000 0.492 212 S N 2.023 117.734 115.700 0.017 0.000 3.491 212 S HA -0.104 4.371 4.470 0.010 0.000 0.371 212 S C -2.128 172.436 174.600 -0.061 0.000 0.980 212 S CA 0.855 59.042 58.200 -0.021 0.000 1.204 212 S CB -1.680 61.444 63.200 -0.128 0.000 0.915 212 S HN 0.780 nan 8.310 nan 0.000 0.482 213 P HA 0.082 nan 4.420 nan 0.000 0.261 213 P C 0.153 177.464 177.300 0.018 0.000 1.183 213 P CA 0.130 63.225 63.100 -0.008 0.000 0.761 213 P CB 0.427 32.131 31.700 0.007 0.000 0.785 214 S N 2.818 118.530 115.700 0.019 0.000 4.069 214 S HA 0.113 4.589 4.470 0.010 0.000 0.192 214 S C 1.308 175.981 174.600 0.122 0.000 1.441 214 S CA -0.593 57.612 58.200 0.008 0.000 0.994 214 S CB -1.056 62.072 63.200 -0.119 0.000 1.456 214 S HN 0.343 nan 8.310 nan 0.000 0.458 215 L N -0.586 120.704 121.223 0.112 0.000 2.313 215 L HA 0.375 4.721 4.340 0.010 0.000 0.214 215 L C 1.731 178.683 176.870 0.137 0.000 1.119 215 L CA 0.986 55.929 54.840 0.172 0.000 0.809 215 L CB -1.299 40.824 42.059 0.107 0.000 0.933 215 L HN 0.464 nan 8.230 nan 0.000 0.449 216 G N 1.634 110.477 108.800 0.072 0.000 3.352 216 G HA2 0.194 4.160 3.960 0.010 0.000 0.236 216 G HA3 0.194 4.160 3.960 0.010 0.000 0.236 216 G C 0.456 175.377 174.900 0.034 0.000 1.324 216 G CA -0.196 44.924 45.100 0.034 0.000 1.404 216 G HN 0.664 nan 8.290 nan 0.000 0.542 217 R N -1.630 118.916 120.500 0.077 0.000 2.672 217 R HA 0.427 4.772 4.340 0.010 0.000 0.228 217 R C 0.688 176.944 176.300 -0.073 0.000 1.501 217 R CA -0.288 55.844 56.100 0.052 0.000 1.514 217 R CB -0.243 30.129 30.300 0.120 0.000 1.489 217 R HN 0.442 nan 8.270 nan 0.000 0.747 218 G N 0.520 109.208 108.800 -0.187 0.000 2.143 218 G HA2 -0.347 3.619 3.960 0.010 0.000 0.249 218 G HA3 -0.347 3.619 3.960 0.010 0.000 0.249 218 G C -0.143 174.334 174.900 -0.705 0.000 0.981 218 G CA 0.625 45.460 45.100 -0.442 0.000 0.665 218 G HN 0.585 nan 8.290 nan 0.000 0.528 219 Y N -0.469 119.866 120.300 0.058 0.000 2.717 219 Y HA 0.247 4.802 4.550 0.009 0.000 0.250 219 Y C 1.634 177.556 175.900 0.038 0.000 1.149 219 Y CA -0.220 57.915 58.100 0.058 0.000 1.211 219 Y CB 0.564 39.079 38.460 0.091 0.000 1.289 219 Y HN 0.156 nan 8.280 nan 0.000 0.552 220 D N 1.178 121.638 120.400 0.100 0.000 2.190 220 D HA -0.187 4.459 4.640 0.010 0.000 0.200 220 D C 2.119 178.452 176.300 0.054 0.000 0.992 220 D CA 1.447 55.484 54.000 0.063 0.000 0.854 220 D CB 0.196 41.011 40.800 0.024 0.000 0.936 220 D HN 0.454 nan 8.370 nan 0.000 0.462 221 A N 0.701 123.554 122.820 0.055 0.000 2.067 221 A HA -0.123 4.203 4.320 0.010 0.000 0.219 221 A C 2.094 179.713 177.584 0.059 0.000 1.158 221 A CA 0.516 52.580 52.037 0.045 0.000 0.661 221 A CB -0.385 18.637 19.000 0.038 0.000 0.801 221 A HN 0.197 nan 8.150 nan 0.000 0.452 222 L N -0.392 120.888 121.223 0.095 0.000 2.017 222 L HA -0.112 4.233 4.340 0.010 0.000 0.208 222 L C 2.225 179.122 176.870 0.045 0.000 1.073 222 L CA 1.687 56.577 54.840 0.084 0.000 0.745 222 L CB -0.529 41.597 42.059 0.112 0.000 0.894 222 L HN 0.430 nan 8.230 nan 0.000 0.432 223 L N -1.445 119.797 121.223 0.032 0.000 2.042 223 L HA -0.255 4.090 4.340 0.010 0.000 0.210 223 L C 2.665 179.529 176.870 -0.010 0.000 1.076 223 L CA 1.731 56.568 54.840 -0.005 0.000 0.749 223 L CB -0.375 41.676 42.059 -0.014 0.000 0.893 223 L HN 0.440 nan 8.230 nan 0.000 0.432 224 S N -0.376 115.326 115.700 0.003 0.000 2.356 224 S HA -0.213 4.263 4.470 0.010 0.000 0.223 224 S C 2.006 176.606 174.600 -0.000 0.000 1.032 224 S CA 1.285 59.484 58.200 -0.001 0.000 1.005 224 S CB -0.097 63.105 63.200 0.005 0.000 0.867 224 S HN 0.386 nan 8.310 nan 0.000 0.449 225 R N 0.059 120.566 120.500 0.011 0.000 2.096 225 R HA -0.037 4.309 4.340 0.010 0.000 0.235 225 R C 2.236 178.535 176.300 -0.001 0.000 1.127 225 R CA 1.492 57.596 56.100 0.007 0.000 0.968 225 R CB -0.551 29.762 30.300 0.022 0.000 0.861 225 R HN 0.321 nan 8.270 nan 0.000 0.440 226 V N 0.710 120.639 119.914 0.026 0.000 2.307 226 V HA -0.223 3.903 4.120 0.010 0.000 0.245 226 V C 2.518 178.637 176.094 0.040 0.000 1.045 226 V CA 2.279 64.635 62.300 0.092 0.000 1.024 226 V CB -0.653 31.185 31.823 0.024 0.000 0.651 226 V HN 0.540 nan 8.190 nan 0.000 0.449 227 T N -1.578 112.965 114.554 -0.019 0.000 3.113 227 T HA 0.081 4.437 4.350 0.010 0.000 0.263 227 T C 1.471 176.156 174.700 -0.024 0.000 1.143 227 T CA 1.107 63.188 62.100 -0.031 0.000 1.090 227 T CB -0.054 68.790 68.868 -0.040 0.000 0.922 227 T HN 0.418 nan 8.240 nan 0.000 0.521 228 A N 1.410 124.212 122.820 -0.030 0.000 2.195 228 A HA 0.518 4.843 4.320 0.010 0.000 0.210 228 A C 1.244 178.798 177.584 -0.049 0.000 1.165 228 A CA 0.237 52.256 52.037 -0.029 0.000 0.806 228 A CB -0.595 18.394 19.000 -0.019 0.000 0.847 228 A HN 0.811 nan 8.150 nan 0.000 0.482 229 V N 0.236 120.075 119.914 -0.126 0.000 3.098 229 V HA 0.108 4.234 4.120 0.010 0.000 0.298 229 V C -0.037 176.045 176.094 -0.019 0.000 1.200 229 V CA -0.000 62.172 62.300 -0.213 0.000 1.321 229 V CB -0.294 31.014 31.823 -0.858 0.000 0.947 229 V HN 0.667 nan 8.190 nan 0.000 0.513 230 E N 4.010 124.277 120.200 0.113 0.000 2.324 230 E HA 0.327 4.683 4.350 0.010 0.000 0.271 230 E C -2.182 174.529 176.600 0.186 0.000 1.028 230 E CA -1.579 54.898 56.400 0.128 0.000 0.890 230 E CB 0.541 30.308 29.700 0.111 0.000 1.004 230 E HN 0.508 nan 8.360 nan 0.000 0.431 231 P HA -0.209 nan 4.420 nan 0.000 0.217 231 P C 0.773 178.133 177.300 0.100 0.000 1.148 231 P CA 1.050 64.216 63.100 0.110 0.000 0.828 231 P CB 0.141 31.880 31.700 0.066 0.000 0.783 232 L N -0.801 120.459 121.223 0.062 0.000 1.924 232 L HA -0.227 4.118 4.340 0.010 0.000 0.222 232 L C 2.385 179.232 176.870 -0.039 0.000 1.081 232 L CA 1.708 56.555 54.840 0.011 0.000 0.780 232 L CB -0.965 41.087 42.059 -0.011 0.000 0.891 232 L HN -0.073 nan 8.230 nan 0.000 0.434 233 Q N -1.290 118.433 119.800 -0.129 0.000 2.387 233 Q HA -0.073 4.273 4.340 0.010 0.000 0.211 233 Q C 0.482 176.105 176.000 -0.627 0.000 0.952 233 Q CA 0.413 56.000 55.803 -0.360 0.000 0.957 233 Q CB 0.207 28.657 28.738 -0.479 0.000 1.002 233 Q HN 0.395 nan 8.270 nan 0.000 0.502 234 F N -3.547 116.344 119.950 -0.099 0.000 2.871 234 F HA 0.100 4.630 4.527 0.004 0.000 0.344 234 F C 1.582 177.396 175.800 0.023 0.000 1.078 234 F CA -0.586 57.353 58.000 -0.100 0.000 1.149 234 F CB -0.316 38.589 39.000 -0.160 0.000 1.087 234 F HN 0.196 nan 8.300 nan 0.000 0.557 235 C N 0.990 120.385 119.300 0.158 0.000 2.396 235 C HA -0.229 4.236 4.460 0.010 0.000 0.277 235 C C 2.813 177.883 174.990 0.133 0.000 1.231 235 C CA 2.535 61.632 59.018 0.131 0.000 1.775 235 C CB -1.112 26.674 27.740 0.076 0.000 2.036 235 C HN 0.619 nan 8.230 nan 0.000 0.484 236 T N -2.862 111.764 114.554 0.120 0.000 3.014 236 T HA 0.128 4.483 4.350 0.010 0.000 0.250 236 T C 0.754 175.571 174.700 0.195 0.000 1.060 236 T CA -0.050 62.128 62.100 0.130 0.000 1.040 236 T CB -0.266 68.656 68.868 0.089 0.000 0.971 236 T HN 0.544 nan 8.240 nan 0.000 0.497 237 K N 2.514 123.060 120.400 0.242 0.000 2.550 237 K HA -0.062 4.264 4.320 0.010 0.000 0.280 237 K C 0.169 177.034 176.600 0.442 0.000 0.987 237 K CA -0.079 56.429 56.287 0.369 0.000 1.048 237 K CB 0.178 32.928 32.500 0.417 0.000 0.879 237 K HN 0.464 nan 8.250 nan 0.000 0.491 238 H N 4.131 123.417 119.070 0.360 0.000 2.525 238 H HA 0.364 4.925 4.556 0.009 0.000 0.339 238 H C -1.417 174.028 175.328 0.194 0.000 1.109 238 H CA -0.484 55.712 56.048 0.247 0.000 1.352 238 H CB 1.170 31.047 29.762 0.192 0.000 1.461 238 H HN 0.348 nan 8.280 nan 0.000 0.533 239 L N 4.570 125.263 121.223 -0.882 0.000 2.661 239 L HA 0.475 4.821 4.340 0.010 0.000 0.263 239 L C -1.687 174.778 176.870 -0.675 0.000 0.956 239 L CA -0.277 54.089 54.840 -0.790 0.000 0.918 239 L CB 1.135 42.583 42.059 -1.018 0.000 1.280 239 L HN 0.727 nan 8.230 nan 0.000 0.416 240 A N 6.407 128.967 122.820 -0.433 0.000 2.267 240 A HA 0.784 5.110 4.320 0.010 0.000 0.315 240 A C -0.267 177.414 177.584 0.162 0.000 1.297 240 A CA -0.449 51.595 52.037 0.012 0.000 0.865 240 A CB 0.204 19.417 19.000 0.354 0.000 1.165 240 A HN 0.709 nan 8.150 nan 0.000 0.513 244 G N -0.477 108.516 108.800 0.321 0.000 3.508 244 G HA2 0.399 4.365 3.960 0.010 0.000 0.172 244 G HA3 0.399 4.365 3.960 0.010 0.000 0.172 244 G C 0.123 175.153 174.900 0.215 0.000 1.231 244 G CA 0.872 46.147 45.100 0.292 0.000 1.218 244 G HN 0.611 nan 8.290 nan 0.000 0.709 245 S N -0.951 114.860 115.700 0.185 0.000 1.885 245 S HA -0.102 4.373 4.470 0.010 0.000 0.220 245 S C 0.758 175.430 174.600 0.119 0.000 0.988 245 S CA 2.670 60.957 58.200 0.145 0.000 1.627 245 S CB -1.486 61.797 63.200 0.139 0.000 2.182 245 S HN 2.593 nan 8.310 nan 0.000 0.556 259 V N 0.716 120.623 119.914 -0.012 0.000 2.392 259 V HA -0.170 3.956 4.120 0.010 0.000 0.249 259 V C 2.799 178.838 176.094 -0.092 0.000 1.059 259 V CA 1.944 64.224 62.300 -0.033 0.000 1.051 259 V CB -0.515 31.303 31.823 -0.007 0.000 0.658 259 V HN 0.486 nan 8.190 nan 0.000 0.455 260 L N -0.153 121.019 121.223 -0.084 0.000 2.017 260 L HA -0.199 4.146 4.340 0.010 0.000 0.208 260 L C 2.782 179.524 176.870 -0.213 0.000 1.073 260 L CA 1.981 56.687 54.840 -0.222 0.000 0.745 260 L CB -0.630 41.407 42.059 -0.037 0.000 0.894 260 L HN 0.410 nan 8.230 nan 0.000 0.432 261 S N -0.198 115.512 115.700 0.016 0.000 2.365 261 S HA -0.237 4.239 4.470 0.010 0.000 0.225 261 S C 1.988 176.577 174.600 -0.018 0.000 1.039 261 S CA 1.553 59.795 58.200 0.070 0.000 1.033 261 S CB -0.073 63.150 63.200 0.037 0.000 0.887 261 S HN 0.322 nan 8.310 nan 0.000 0.447 262 K N 0.269 120.629 120.400 -0.066 0.000 2.097 262 K HA -0.027 4.298 4.320 0.010 0.000 0.206 262 K C 2.069 178.588 176.600 -0.135 0.000 1.049 262 K CA 1.588 57.827 56.287 -0.079 0.000 0.933 262 K CB -0.342 32.120 32.500 -0.064 0.000 0.717 262 K HN 0.467 nan 8.250 nan 0.000 0.442 263 I N 0.484 120.908 120.570 -0.243 0.000 2.233 263 I HA -0.250 3.926 4.170 0.010 0.000 0.243 263 I C 2.404 178.298 176.117 -0.372 0.000 1.093 263 I CA 1.048 62.128 61.300 -0.366 0.000 1.380 263 I CB -0.456 37.173 38.000 -0.620 0.000 1.067 263 I HN 0.208 nan 8.210 nan 0.000 0.413 264 H N 0.718 119.594 119.070 -0.323 0.000 2.289 264 H HA -0.161 4.400 4.556 0.009 0.000 0.296 264 H C 2.456 177.686 175.328 -0.164 0.000 1.091 264 H CA 2.155 58.050 56.048 -0.255 0.000 1.274 264 H CB -0.836 28.811 29.762 -0.192 0.000 1.364 264 H HN 0.283 nan 8.280 nan 0.000 0.490 265 T N 0.365 114.921 114.554 0.005 0.000 2.665 265 T HA -0.165 4.190 4.350 0.010 0.000 0.268 265 T C 2.131 176.800 174.700 -0.051 0.000 1.035 265 T CA 2.135 64.221 62.100 -0.024 0.000 1.151 265 T CB -0.545 68.308 68.868 -0.026 0.000 0.862 265 T HN 0.425 nan 8.240 nan 0.000 0.438 266 T N 2.617 117.122 114.554 -0.082 0.000 2.607 266 T HA -0.061 4.294 4.350 0.010 0.000 0.267 266 T C 1.973 176.613 174.700 -0.101 0.000 1.049 266 T CA 1.206 63.247 62.100 -0.098 0.000 1.162 266 T CB -0.612 68.177 68.868 -0.132 0.000 0.863 266 T HN 0.281 nan 8.240 nan 0.000 0.424 267 L N 0.663 121.817 121.223 -0.114 0.000 2.131 267 L HA -0.116 4.230 4.340 0.010 0.000 0.210 267 L C 2.845 179.683 176.870 -0.054 0.000 1.092 267 L CA 1.136 55.920 54.840 -0.094 0.000 0.759 267 L CB -1.193 40.814 42.059 -0.086 0.000 0.903 267 L HN 0.332 nan 8.230 nan 0.000 0.435 268 T N 0.297 114.827 114.554 -0.041 0.000 2.737 268 T HA -0.106 4.250 4.350 0.010 0.000 0.265 268 T C 1.956 176.642 174.700 -0.023 0.000 1.038 268 T CA 1.263 63.347 62.100 -0.026 0.000 1.144 268 T CB -0.132 68.722 68.868 -0.023 0.000 0.866 268 T HN 0.204 nan 8.240 nan 0.000 0.434 269 I N 0.654 121.207 120.570 -0.028 0.000 2.315 269 I HA -0.095 4.080 4.170 0.010 0.000 0.248 269 I C 2.245 178.355 176.117 -0.011 0.000 1.117 269 I CA 1.054 62.343 61.300 -0.019 0.000 1.404 269 I CB -0.363 37.623 38.000 -0.022 0.000 1.071 269 I HN 0.199 nan 8.210 nan 0.000 0.419 270 L N 0.468 121.677 121.223 -0.024 0.000 2.027 270 L HA -0.186 4.160 4.340 0.010 0.000 0.206 270 L C 2.564 179.442 176.870 0.014 0.000 1.074 270 L CA 1.457 56.294 54.840 -0.006 0.000 0.745 270 L CB -0.501 41.523 42.059 -0.058 0.000 0.898 270 L HN 0.161 nan 8.230 nan 0.000 0.433 271 K N -0.105 120.293 120.400 -0.003 0.000 2.097 271 K HA -0.235 4.091 4.320 0.010 0.000 0.206 271 K C 1.675 178.286 176.600 0.017 0.000 1.049 271 K CA 1.796 58.088 56.287 0.009 0.000 0.933 271 K CB -0.215 32.283 32.500 -0.002 0.000 0.717 271 K HN 0.210 nan 8.250 nan 0.000 0.442 272 D N 0.953 121.359 120.400 0.010 0.000 2.178 272 D HA -0.125 4.521 4.640 0.010 0.000 0.201 272 D C 1.334 177.648 176.300 0.023 0.000 0.980 272 D CA 1.180 55.187 54.000 0.012 0.000 0.842 272 D CB 0.236 41.039 40.800 0.004 0.000 0.948 272 D HN 0.052 nan 8.370 nan 0.000 0.472 273 K N -1.249 119.171 120.400 0.032 0.000 2.486 273 K HA 0.156 4.482 4.320 0.010 0.000 0.194 273 K C 1.138 177.774 176.600 0.061 0.000 1.033 273 K CA 0.618 56.933 56.287 0.047 0.000 1.004 273 K CB 0.557 33.092 32.500 0.059 0.000 0.798 273 K HN 0.250 nan 8.250 nan 0.000 0.495 274 G N 1.022 109.856 108.800 0.057 0.000 2.159 274 G HA2 -0.206 3.760 3.960 0.010 0.000 0.227 274 G HA3 -0.206 3.760 3.960 0.010 0.000 0.227 274 G C 0.109 175.063 174.900 0.090 0.000 0.986 274 G CA -0.241 44.898 45.100 0.064 0.000 0.651 274 G HN 0.089 nan 8.290 nan 0.000 0.523 275 V N 0.973 120.950 119.914 0.105 0.000 2.686 275 V HA 0.364 4.489 4.120 0.010 0.000 0.295 275 V C 1.017 177.167 176.094 0.093 0.000 1.055 275 V CA 0.158 62.546 62.300 0.147 0.000 1.050 275 V CB 1.597 33.532 31.823 0.187 0.000 0.984 275 V HN 0.391 nan 8.190 nan 0.000 0.482 276 N N 3.533 122.301 118.700 0.113 0.000 3.245 276 N HA 0.303 5.049 4.740 0.010 0.000 0.296 276 N C -0.193 175.303 175.510 -0.023 0.000 1.254 276 N CA -0.045 53.049 53.050 0.073 0.000 1.190 276 N CB 0.084 38.651 38.487 0.134 0.000 1.460 276 N HN 0.809 nan 8.380 nan 0.000 0.538 277 A N 0.992 123.772 122.820 -0.066 0.000 2.306 277 A HA 0.657 4.983 4.320 0.010 0.000 0.314 277 A C -0.077 177.450 177.584 -0.095 0.000 1.164 277 A CA -0.539 51.401 52.037 -0.162 0.000 0.822 277 A CB 0.830 19.720 19.000 -0.185 0.000 1.130 277 A HN 0.476 nan 8.150 nan 0.000 0.496 278 V N -0.393 119.466 119.914 -0.091 0.000 3.130 278 V HA 0.898 5.023 4.120 0.010 0.000 0.310 278 V C -1.226 174.926 176.094 0.098 0.000 1.158 278 V CA -0.921 61.369 62.300 -0.017 0.000 1.029 278 V CB 1.828 33.633 31.823 -0.029 0.000 1.057 278 V HN 1.066 nan 8.190 nan 0.000 0.436 279 F N 2.901 122.769 119.950 -0.136 0.000 2.518 279 F HA 0.807 5.339 4.527 0.009 0.000 0.323 279 F C -1.508 174.203 175.800 -0.147 0.000 1.129 279 F CA -1.844 56.113 58.000 -0.071 0.000 0.920 279 F CB 1.685 40.639 39.000 -0.077 0.000 1.160 279 F HN 0.696 nan 8.300 nan 0.000 0.440 280 W N 6.190 127.146 121.300 -0.573 0.000 2.329 280 W HA 0.347 5.013 4.660 0.010 0.000 0.312 280 W C -0.598 175.201 176.519 -1.200 0.000 1.054 280 W CA -0.431 56.507 57.345 -0.679 0.000 1.245 280 W CB 1.129 30.475 29.460 -0.190 0.000 1.255 280 W HN 0.392 nan 8.180 nan 0.000 0.436 281 D N 2.227 121.965 120.400 -1.102 0.000 2.192 281 D HA 0.421 5.067 4.640 0.010 0.000 0.246 281 D C -1.304 174.557 176.300 -0.731 0.000 1.042 281 D CA -0.685 52.816 54.000 -0.832 0.000 0.847 281 D CB 0.881 41.373 40.800 -0.513 0.000 1.186 281 D HN 0.108 nan 8.370 nan 0.000 0.461 282 F N 3.201 123.139 119.950 -0.019 0.000 2.660 282 F HA 0.324 4.857 4.527 0.010 0.000 0.352 282 F C -2.062 173.769 175.800 0.053 0.000 1.257 282 F CA -1.918 56.100 58.000 0.030 0.000 1.200 282 F CB 1.447 40.471 39.000 0.040 0.000 1.473 282 F HN 0.040 nan 8.300 nan 0.000 0.561 283 P HA -0.086 nan 4.420 nan 0.000 0.261 283 P C 0.095 177.475 177.300 0.133 0.000 1.165 283 P CA 1.044 64.221 63.100 0.128 0.000 0.759 283 P CB 0.195 31.946 31.700 0.086 0.000 0.772 284 N N -0.479 118.295 118.700 0.123 0.000 2.732 284 N HA -0.209 4.536 4.740 0.010 0.000 0.250 284 N C -0.503 175.072 175.510 0.109 0.000 1.097 284 N CA -0.062 53.051 53.050 0.105 0.000 0.812 284 N CB -1.212 37.323 38.487 0.081 0.000 1.148 284 N HN 0.394 nan 8.380 nan 0.000 0.572 285 L N 1.490 122.796 121.223 0.138 0.000 2.319 285 L HA 0.287 4.633 4.340 0.010 0.000 0.280 285 L C 1.636 178.581 176.870 0.124 0.000 1.099 285 L CA -0.197 54.715 54.840 0.119 0.000 0.828 285 L CB 0.563 42.695 42.059 0.122 0.000 1.150 285 L HN 0.153 nan 8.230 nan 0.000 0.442 286 G N 0.571 109.435 108.800 0.107 0.000 2.744 286 G HA2 -0.139 3.827 3.960 0.010 0.000 0.257 286 G HA3 -0.139 3.827 3.960 0.010 0.000 0.257 286 G C 0.747 175.758 174.900 0.185 0.000 1.244 286 G CA -0.024 45.155 45.100 0.131 0.000 0.916 286 G HN 0.847 nan 8.290 nan 0.000 0.564 287 H N -0.280 118.854 119.070 0.106 0.000 2.353 287 H HA -0.059 4.502 4.556 0.009 0.000 0.300 287 H C 2.564 178.028 175.328 0.228 0.000 1.090 287 H CA 2.505 58.651 56.048 0.163 0.000 1.327 287 H CB -0.460 29.363 29.762 0.101 0.000 1.383 287 H HN 0.487 nan 8.280 nan 0.000 0.508 288 G N 0.528 109.425 108.800 0.161 0.000 2.480 288 G HA2 -0.128 3.838 3.960 0.010 0.000 0.216 288 G HA3 -0.128 3.838 3.960 0.010 0.000 0.216 288 G C -1.139 173.789 174.900 0.046 0.000 1.200 288 G CA 0.337 45.470 45.100 0.055 0.000 0.782 288 G HN 0.381 nan 8.290 nan 0.000 0.554 292 N N 1.659 120.465 118.700 0.177 0.000 2.058 292 N HA -0.043 4.702 4.740 0.010 0.000 0.191 292 N C 1.880 177.090 175.510 -0.501 0.000 1.037 292 N CA 2.185 55.178 53.050 -0.096 0.000 0.848 292 N CB -0.678 37.777 38.487 -0.053 0.000 1.021 292 N HN 0.500 nan 8.380 nan 0.000 0.422 293 A N 0.505 123.076 122.820 -0.415 0.000 1.873 293 A HA -0.215 4.111 4.320 0.010 0.000 0.218 293 A C 2.393 179.568 177.584 -0.681 0.000 1.193 293 A CA 2.677 54.348 52.037 -0.610 0.000 0.629 293 A CB -1.204 17.298 19.000 -0.831 0.000 0.826 293 A HN 0.490 nan 8.150 nan 0.000 0.447 294 S N -0.247 115.143 115.700 -0.517 0.000 2.368 294 S HA -0.172 4.304 4.470 0.010 0.000 0.224 294 S C 1.846 176.211 174.600 -0.392 0.000 1.029 294 S CA 1.571 59.612 58.200 -0.264 0.000 0.988 294 S CB -0.898 62.411 63.200 0.181 0.000 0.838 294 S HN 0.971 nan 8.310 nan 0.000 0.462 295 F N 2.725 122.219 119.950 -0.760 0.000 2.234 295 F HA 0.245 4.778 4.527 0.009 0.000 0.299 295 F C 2.176 177.433 175.800 -0.905 0.000 1.087 295 F CA 0.613 57.742 58.000 -1.451 0.000 1.340 295 F CB -0.501 37.379 39.000 -1.866 0.000 1.031 295 F HN 0.030 nan 8.300 nan 0.000 0.500 296 R N -0.097 119.674 120.500 -1.214 0.000 2.075 296 R HA -0.092 4.254 4.340 0.010 0.000 0.226 296 R C 2.238 178.183 176.300 -0.592 0.000 1.114 296 R CA 1.204 56.733 56.100 -0.952 0.000 0.972 296 R CB -0.553 29.197 30.300 -0.917 0.000 0.869 296 R HN 0.316 nan 8.270 nan 0.000 0.437 297 Q N 0.982 120.448 119.800 -0.557 0.000 2.167 297 Q HA -0.024 4.322 4.340 0.010 0.000 0.202 297 Q C 1.803 177.444 176.000 -0.598 0.000 0.970 297 Q CA 1.768 57.275 55.803 -0.494 0.000 0.855 297 Q CB -0.114 28.353 28.738 -0.451 0.000 0.911 297 Q HN 0.305 nan 8.270 nan 0.000 0.438 298 A N 0.101 122.507 122.820 -0.690 0.000 1.873 298 A HA -0.113 4.213 4.320 0.010 0.000 0.215 298 A C 2.107 179.293 177.584 -0.664 0.000 1.186 298 A CA 1.314 52.777 52.037 -0.956 0.000 0.616 298 A CB -0.775 17.578 19.000 -1.078 0.000 0.823 298 A HN 0.442 nan 8.150 nan 0.000 0.442 299 L N -0.600 120.327 121.223 -0.495 0.000 2.012 299 L HA -0.208 4.138 4.340 0.010 0.000 0.210 299 L C 2.628 179.362 176.870 -0.228 0.000 1.073 299 L CA 1.244 55.900 54.840 -0.307 0.000 0.748 299 L CB -0.518 41.384 42.059 -0.262 0.000 0.891 299 L HN 0.392 nan 8.230 nan 0.000 0.431 300 L N -0.505 120.565 121.223 -0.255 0.000 2.012 300 L HA -0.283 4.062 4.340 0.010 0.000 0.210 300 L C 2.243 179.054 176.870 -0.098 0.000 1.073 300 L CA 1.655 56.396 54.840 -0.164 0.000 0.748 300 L CB -0.564 41.391 42.059 -0.173 0.000 0.891 300 L HN 0.318 nan 8.230 nan 0.000 0.431 301 D N 0.351 120.670 120.400 -0.136 0.000 2.092 301 D HA -0.250 4.395 4.640 0.010 0.000 0.193 301 D C 2.146 178.486 176.300 0.067 0.000 0.994 301 D CA 1.227 55.241 54.000 0.023 0.000 0.828 301 D CB -0.042 40.806 40.800 0.080 0.000 0.963 301 D HN 0.260 nan 8.370 nan 0.000 0.450 302 I N 0.094 120.673 120.570 0.015 0.000 2.567 302 I HA -0.219 3.956 4.170 0.010 0.000 0.257 302 I C 1.615 177.760 176.117 0.048 0.000 1.184 302 I CA 1.274 62.617 61.300 0.071 0.000 1.451 302 I CB -0.114 37.922 38.000 0.061 0.000 1.089 302 I HN 0.111 nan 8.210 nan 0.000 0.441 303 S N -0.001 115.707 115.700 0.014 0.000 2.607 303 S HA 0.153 4.629 4.470 0.010 0.000 0.224 303 S C 1.421 176.042 174.600 0.035 0.000 0.969 303 S CA 0.372 58.586 58.200 0.023 0.000 0.927 303 S CB 0.059 63.258 63.200 -0.003 0.000 0.772 303 S HN 0.700 nan 8.310 nan 0.000 0.533 304 G N 0.634 109.464 108.800 0.049 0.000 2.131 304 G HA2 -0.236 3.729 3.960 0.010 0.000 0.201 304 G HA3 -0.236 3.729 3.960 0.010 0.000 0.201 304 G C -0.194 174.741 174.900 0.059 0.000 1.000 304 G CA 0.120 45.254 45.100 0.058 0.000 0.680 304 G HN 0.720 nan 8.290 nan 0.000 0.514 305 E N 0.000 120.238 120.200 0.063 0.000 2.725 305 E HA 0.000 4.356 4.350 0.010 0.000 0.291 305 E CA 0.000 56.441 56.400 0.069 0.000 0.976 305 E CB 0.000 29.735 29.700 0.058 0.000 0.812 305 E HN 0.000 nan 8.360 nan 0.000 0.440