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 3dz6_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXXXDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNX XXXXXXXXXX XXXIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.487 174.600 -0.189 0.000 1.055 69 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 69 S CB 0.000 63.243 63.200 0.072 0.000 0.593 70 M N 2.131 121.517 119.600 -0.357 0.000 2.271 70 M HA 0.666 5.165 4.480 0.032 0.000 0.285 70 M C -2.338 173.620 176.300 -0.570 0.000 1.059 70 M CA -0.377 54.689 55.300 -0.391 0.000 0.940 70 M CB 1.046 33.485 32.600 -0.269 0.000 1.636 70 M HN 0.633 nan 8.290 nan 0.000 0.460 71 F N 4.008 123.731 119.950 -0.378 0.000 2.493 71 F HA 0.680 5.226 4.527 0.032 0.000 0.329 71 F C -0.675 174.975 175.800 -0.249 0.000 1.126 71 F CA -0.720 57.098 58.000 -0.304 0.000 0.937 71 F CB 2.115 40.854 39.000 -0.434 0.000 1.146 71 F HN 0.192 nan 8.300 nan 0.000 0.442 72 V N 2.992 122.945 119.914 0.064 0.000 2.483 72 V HA 0.603 4.743 4.120 0.032 0.000 0.297 72 V C -0.382 175.792 176.094 0.133 0.000 1.027 72 V CA -0.596 61.781 62.300 0.128 0.000 0.855 72 V CB 1.422 33.337 31.823 0.154 0.000 0.995 72 V HN 0.856 nan 8.190 nan 0.000 0.424 73 S N 3.667 119.454 115.700 0.145 0.000 2.823 73 S HA 0.600 5.090 4.470 0.032 0.000 0.316 73 S C 0.906 175.603 174.600 0.161 0.000 1.116 73 S CA -0.484 57.797 58.200 0.134 0.000 0.911 73 S CB 1.789 65.057 63.200 0.113 0.000 1.276 73 S HN 0.462 nan 8.310 nan 0.000 0.565 74 K N 1.259 121.751 120.400 0.153 0.000 2.015 74 K HA -0.134 4.205 4.320 0.032 0.000 0.216 74 K C 1.824 178.588 176.600 0.274 0.000 1.052 74 K CA 2.432 58.835 56.287 0.195 0.000 0.937 74 K CB -0.268 32.330 32.500 0.163 0.000 0.719 74 K HN 0.762 nan 8.250 nan 0.000 0.446 75 R N -1.319 119.279 120.500 0.164 0.000 2.549 75 R HA 0.281 4.640 4.340 0.032 0.000 0.344 75 R C 0.058 176.348 176.300 -0.015 0.000 0.979 75 R CA -0.445 55.657 56.100 0.004 0.000 1.140 75 R CB 0.392 30.604 30.300 -0.147 0.000 1.377 75 R HN -0.102 nan 8.270 nan 0.000 0.541 76 R N 1.075 121.629 120.500 0.089 0.000 2.562 76 R HA 0.383 4.743 4.340 0.032 0.000 0.298 76 R C -1.780 174.633 176.300 0.188 0.000 0.961 76 R CA -0.609 55.556 56.100 0.108 0.000 0.881 76 R CB 1.349 31.694 30.300 0.076 0.000 1.159 76 R HN 0.061 nan 8.270 nan 0.000 0.450 77 F N 5.590 125.561 119.950 0.034 0.000 2.529 77 F HA 0.561 5.108 4.527 0.032 0.000 0.320 77 F C -1.342 174.474 175.800 0.027 0.000 1.118 77 F CA -0.717 57.311 58.000 0.047 0.000 0.915 77 F CB 1.187 40.228 39.000 0.069 0.000 1.161 77 F HN 0.349 nan 8.300 nan 0.000 0.445 78 I N 7.255 127.464 120.570 -0.601 0.000 2.466 78 I HA 0.425 4.614 4.170 0.032 0.000 0.289 78 I C -1.718 174.010 176.117 -0.648 0.000 1.026 78 I CA -1.037 59.999 61.300 -0.440 0.000 1.078 78 I CB 2.061 39.897 38.000 -0.273 0.000 1.249 78 I HN 0.470 nan 8.210 nan 0.000 0.429 79 L N 7.385 128.374 121.223 -0.391 0.000 2.439 79 L HA 0.532 4.891 4.340 0.032 0.000 0.270 79 L C -1.100 175.730 176.870 -0.067 0.000 0.972 79 L CA -0.340 54.355 54.840 -0.242 0.000 0.836 79 L CB 1.571 43.592 42.059 -0.064 0.000 1.255 79 L HN 0.526 nan 8.230 nan 0.000 0.404 80 K N 3.136 123.497 120.400 -0.064 0.000 2.463 80 K HA 0.791 5.130 4.320 0.032 0.000 0.255 80 K C -1.127 175.418 176.600 -0.092 0.000 0.942 80 K CA -0.290 55.971 56.287 -0.043 0.000 0.814 80 K CB 1.424 33.917 32.500 -0.011 0.000 1.122 80 K HN 0.809 nan 8.250 nan 0.000 0.425 81 T N -0.316 114.195 114.554 -0.071 0.000 2.883 81 T HA 0.708 5.077 4.350 0.032 0.000 0.296 81 T C 0.157 174.801 174.700 -0.094 0.000 1.117 81 T CA -0.797 61.243 62.100 -0.099 0.000 1.006 81 T CB 0.944 69.771 68.868 -0.069 0.000 1.191 81 T HN 0.810 nan 8.240 nan 0.000 0.508 82 C N -0.641 118.589 119.300 -0.117 0.000 3.387 82 C HA 1.054 5.533 4.460 0.032 0.000 0.361 82 C C 1.598 176.505 174.990 -0.139 0.000 3.137 82 C CA 0.096 59.050 59.018 -0.107 0.000 1.405 82 C CB 0.515 28.196 27.740 -0.098 0.000 3.576 82 C HN 2.009 nan 8.230 nan 0.000 0.496 83 G N 1.051 109.756 108.800 -0.158 0.000 2.583 83 G HA2 -0.162 3.817 3.960 0.032 0.000 0.292 83 G HA3 -0.162 3.817 3.960 0.032 0.000 0.292 83 G C 0.496 175.268 174.900 -0.213 0.000 1.203 83 G CA 1.755 46.749 45.100 -0.176 0.000 0.987 83 G HN 2.285 nan 8.290 nan 0.000 0.554 84 T N -1.093 113.359 114.554 -0.170 0.000 3.215 84 T HA 0.502 4.872 4.350 0.032 0.000 0.271 84 T C 1.002 175.625 174.700 -0.128 0.000 1.012 84 T CA 1.125 63.124 62.100 -0.167 0.000 0.899 84 T CB -0.427 68.368 68.868 -0.122 0.000 1.089 84 T HN 1.664 nan 8.240 nan 0.000 0.552 85 T N 1.336 115.811 114.554 -0.132 0.000 2.932 85 T HA 0.370 4.739 4.350 0.032 0.000 0.312 85 T C 0.296 174.930 174.700 -0.111 0.000 1.071 85 T CA -0.542 61.499 62.100 -0.099 0.000 1.128 85 T CB 0.340 69.152 68.868 -0.092 0.000 0.984 85 T HN 0.356 nan 8.240 nan 0.000 0.549 86 L N 3.600 124.806 121.223 -0.029 0.000 2.589 86 L HA 0.319 4.678 4.340 0.032 0.000 0.244 86 L C 1.709 178.633 176.870 0.090 0.000 1.159 86 L CA -0.478 54.406 54.840 0.074 0.000 1.074 86 L CB 0.038 42.133 42.059 0.060 0.000 1.391 86 L HN 0.732 nan 8.230 nan 0.000 0.423 87 L N 1.010 122.250 121.223 0.028 0.000 2.021 87 L HA -0.255 4.105 4.340 0.032 0.000 0.215 87 L C 2.247 179.184 176.870 0.112 0.000 1.074 87 L CA 1.844 56.734 54.840 0.083 0.000 0.760 87 L CB 0.019 42.135 42.059 0.096 0.000 0.889 87 L HN 0.578 nan 8.230 nan 0.000 0.433 88 L N -0.422 120.853 121.223 0.086 0.000 2.261 88 L HA -0.258 4.101 4.340 0.032 0.000 0.216 88 L C 2.391 179.210 176.870 -0.084 0.000 1.114 88 L CA 1.155 55.895 54.840 -0.167 0.000 0.777 88 L CB -0.501 41.132 42.059 -0.711 0.000 0.910 88 L HN 0.285 nan 8.230 nan 0.000 0.440 89 K N -0.133 120.224 120.400 -0.071 0.000 2.439 89 K HA -0.030 4.310 4.320 0.032 0.000 0.197 89 K C 1.916 178.571 176.600 0.092 0.000 1.041 89 K CA 0.829 57.147 56.287 0.051 0.000 0.970 89 K CB 0.020 32.537 32.500 0.028 0.000 0.773 89 K HN 0.286 nan 8.250 nan 0.000 0.479 90 A N 0.787 123.663 122.820 0.093 0.000 2.132 90 A HA -0.016 4.323 4.320 0.032 0.000 0.213 90 A C 1.863 179.505 177.584 0.097 0.000 1.154 90 A CA 0.222 52.318 52.037 0.098 0.000 0.753 90 A CB -0.104 18.974 19.000 0.130 0.000 0.826 90 A HN 0.162 nan 8.150 nan 0.000 0.469 91 L N 0.176 121.482 121.223 0.138 0.000 1.970 91 L HA -0.145 4.214 4.340 0.032 0.000 0.212 91 L C 2.391 179.311 176.870 0.082 0.000 1.071 91 L CA 2.235 57.169 54.840 0.157 0.000 0.751 91 L CB -0.780 41.416 42.059 0.229 0.000 0.889 91 L HN 0.164 nan 8.230 nan 0.000 0.432 92 V N 0.189 120.130 119.914 0.044 0.000 2.287 92 V HA -0.206 3.933 4.120 0.032 0.000 0.248 92 V C -0.063 176.035 176.094 0.006 0.000 1.053 92 V CA 2.313 64.608 62.300 -0.010 0.000 1.027 92 V CB -1.823 29.973 31.823 -0.046 0.000 0.646 92 V HN 0.370 nan 8.190 nan 0.000 0.447 93 P HA -0.133 nan 4.420 nan 0.000 0.217 93 P C 1.891 179.189 177.300 -0.003 0.000 1.150 93 P CA 1.056 64.165 63.100 0.015 0.000 0.832 93 P CB -0.048 31.667 31.700 0.025 0.000 0.787 94 L N -0.783 120.420 121.223 -0.034 0.000 2.017 94 L HA -0.141 4.218 4.340 0.032 0.000 0.208 94 L C 2.074 178.914 176.870 -0.050 0.000 1.073 94 L CA 1.850 56.614 54.840 -0.127 0.000 0.745 94 L CB -1.346 40.559 42.059 -0.258 0.000 0.894 94 L HN -0.130 nan 8.230 nan 0.000 0.432 95 L N -0.654 120.576 121.223 0.011 0.000 2.131 95 L HA -0.222 4.138 4.340 0.032 0.000 0.210 95 L C 2.579 179.483 176.870 0.056 0.000 1.092 95 L CA 1.452 56.326 54.840 0.058 0.000 0.759 95 L CB -0.645 41.456 42.059 0.071 0.000 0.903 95 L HN 0.305 nan 8.230 nan 0.000 0.435 96 K N 0.105 120.526 120.400 0.035 0.000 2.062 96 K HA -0.094 4.245 4.320 0.032 0.000 0.205 96 K C 2.120 178.758 176.600 0.062 0.000 1.051 96 K CA 0.992 57.300 56.287 0.035 0.000 0.941 96 K CB -0.116 32.396 32.500 0.021 0.000 0.719 96 K HN 0.224 nan 8.250 nan 0.000 0.440 97 L N 0.605 121.879 121.223 0.083 0.000 2.056 97 L HA -0.162 4.198 4.340 0.032 0.000 0.207 97 L C 2.587 179.570 176.870 0.189 0.000 1.078 97 L CA 1.053 55.997 54.840 0.172 0.000 0.749 97 L CB -0.556 41.571 42.059 0.114 0.000 0.901 97 L HN 0.204 nan 8.230 nan 0.000 0.433 98 A N 0.091 122.994 122.820 0.138 0.000 1.933 98 A HA -0.255 4.085 4.320 0.032 0.000 0.218 98 A C 2.327 180.014 177.584 0.171 0.000 1.175 98 A CA 1.937 54.103 52.037 0.216 0.000 0.628 98 A CB -0.430 18.730 19.000 0.267 0.000 0.814 98 A HN 0.306 nan 8.150 nan 0.000 0.444 99 R N 0.374 120.946 120.500 0.121 0.000 2.057 99 R HA -0.074 4.285 4.340 0.032 0.000 0.229 99 R C 1.415 177.712 176.300 -0.004 0.000 1.136 99 R CA 2.005 58.144 56.100 0.064 0.000 0.952 99 R CB -0.738 29.593 30.300 0.052 0.000 0.848 99 R HN 0.418 nan 8.270 nan 0.000 0.430 100 D N -0.806 119.579 120.400 -0.025 0.000 2.144 100 D HA -0.162 4.498 4.640 0.032 0.000 0.199 100 D C 1.613 177.756 176.300 -0.261 0.000 0.984 100 D CA 1.518 55.423 54.000 -0.159 0.000 0.834 100 D CB -0.138 40.527 40.800 -0.226 0.000 0.955 100 D HN 0.348 nan 8.370 nan 0.000 0.465 101 Y N 0.123 120.397 120.300 -0.043 0.000 2.353 101 Y HA 0.105 4.674 4.550 0.032 0.000 0.294 101 Y C 2.512 178.342 175.900 -0.117 0.000 1.135 101 Y CA 0.592 58.657 58.100 -0.058 0.000 1.176 101 Y CB 0.202 38.642 38.460 -0.033 0.000 1.124 101 Y HN -0.168 nan 8.280 nan 0.000 0.537 102 S N -1.226 114.464 115.700 -0.017 0.000 2.503 102 S HA 0.187 4.676 4.470 0.032 0.000 0.217 102 S C 1.689 175.980 174.600 -0.514 0.000 0.999 102 S CA 0.670 58.666 58.200 -0.339 0.000 0.914 102 S CB 0.086 62.973 63.200 -0.521 0.000 0.782 102 S HN 0.672 nan 8.310 nan 0.000 0.520 103 G N 1.350 109.996 108.800 -0.256 0.000 2.148 103 G HA2 -0.272 3.708 3.960 0.032 0.000 0.254 103 G HA3 -0.272 3.708 3.960 0.032 0.000 0.254 103 G C 0.006 174.858 174.900 -0.080 0.000 0.981 103 G CA -0.314 44.686 45.100 -0.167 0.000 0.670 103 G HN 0.519 nan 8.290 nan 0.000 0.528 104 F N 1.200 121.176 119.950 0.044 0.000 2.467 104 F HA 0.422 4.968 4.527 0.032 0.000 0.362 104 F C 1.232 177.057 175.800 0.041 0.000 1.090 104 F CA -0.122 57.905 58.000 0.045 0.000 1.202 104 F CB 1.039 40.074 39.000 0.057 0.000 1.113 104 F HN 0.207 nan 8.300 nan 0.000 0.541 105 D N -0.509 120.034 120.400 0.237 0.000 2.500 105 D HA 0.091 4.750 4.640 0.032 0.000 0.217 105 D C 0.136 176.506 176.300 0.117 0.000 1.159 105 D CA -0.044 54.041 54.000 0.141 0.000 0.828 105 D CB 0.548 41.404 40.800 0.093 0.000 1.039 105 D HN 0.217 nan 8.370 nan 0.000 0.512 106 S N -0.108 115.659 115.700 0.111 0.000 2.526 106 S HA 0.630 5.119 4.470 0.032 0.000 0.293 106 S C -1.188 173.420 174.600 0.013 0.000 1.092 106 S CA -0.821 57.410 58.200 0.052 0.000 0.980 106 S CB 0.824 64.031 63.200 0.011 0.000 1.048 106 S HN 0.152 nan 8.310 nan 0.000 0.483 107 I N 4.303 124.883 120.570 0.016 0.000 2.312 107 I HA 0.297 4.486 4.170 0.032 0.000 0.290 107 I C 1.304 177.329 176.117 -0.154 0.000 1.008 107 I CA -0.268 61.044 61.300 0.021 0.000 1.226 107 I CB 1.709 39.812 38.000 0.171 0.000 1.371 107 I HN 0.811 nan 8.210 nan 0.000 0.468 108 Q N 4.601 124.312 119.800 -0.148 0.000 2.137 108 Q HA -0.027 4.332 4.340 0.032 0.000 0.198 108 Q C 0.135 176.072 176.000 -0.106 0.000 0.960 108 Q CA 0.821 56.487 55.803 -0.228 0.000 0.847 108 Q CB 0.487 29.161 28.738 -0.106 0.000 0.915 108 Q HN 0.802 nan 8.270 nan 0.000 0.448 109 S N -1.388 114.367 115.700 0.093 0.000 2.537 109 S HA 0.553 5.042 4.470 0.032 0.000 0.271 109 S C -1.334 173.314 174.600 0.080 0.000 1.148 109 S CA -0.989 57.305 58.200 0.157 0.000 0.868 109 S CB 1.363 64.687 63.200 0.207 0.000 1.115 109 S HN 0.271 nan 8.310 nan 0.000 0.461 110 F N 1.954 121.671 119.950 -0.387 0.000 2.574 110 F HA 0.796 5.343 4.527 0.032 0.000 0.313 110 F C -2.327 173.098 175.800 -0.626 0.000 1.130 110 F CA -0.885 56.921 58.000 -0.323 0.000 0.936 110 F CB 1.249 40.087 39.000 -0.270 0.000 1.219 110 F HN 0.678 nan 8.300 nan 0.000 0.445 111 F N 6.602 126.243 119.950 -0.514 0.000 2.562 111 F HA 0.375 4.921 4.527 0.032 0.000 0.319 111 F C -1.562 173.999 175.800 -0.399 0.000 1.154 111 F CA -0.965 56.831 58.000 -0.340 0.000 0.931 111 F CB 1.682 40.467 39.000 -0.359 0.000 1.198 111 F HN 0.432 nan 8.300 nan 0.000 0.444 112 Y N 3.290 123.561 120.300 -0.048 0.000 2.361 112 Y HA 0.711 5.280 4.550 0.032 0.000 0.337 112 Y C -0.643 175.268 175.900 0.018 0.000 0.965 112 Y CA -0.788 57.312 58.100 0.000 0.000 1.091 112 Y CB 1.592 40.151 38.460 0.166 0.000 1.182 112 Y HN 0.635 nan 8.280 nan 0.000 0.450 113 S N 5.986 121.160 115.700 -0.877 0.000 2.625 113 S HA 0.966 5.455 4.470 0.032 0.000 0.271 113 S C -1.381 172.768 174.600 -0.752 0.000 1.161 113 S CA -1.124 56.567 58.200 -0.848 0.000 0.820 113 S CB 2.809 65.599 63.200 -0.683 0.000 1.137 113 S HN 1.061 nan 8.310 nan 0.000 0.470 114 R N -0.065 119.997 120.500 -0.731 0.000 2.824 114 R HA 0.487 4.846 4.340 0.032 0.000 0.267 114 R C -1.742 174.362 176.300 -0.327 0.000 1.035 114 R CA -1.064 54.805 56.100 -0.385 0.000 0.887 114 R CB 0.920 30.985 30.300 -0.392 0.000 1.262 114 R HN 0.744 nan 8.270 nan 0.000 0.487 115 K N 1.298 121.676 120.400 -0.036 0.000 2.107 115 K HA 0.149 4.488 4.320 0.032 0.000 0.251 115 K C -0.425 176.075 176.600 -0.166 0.000 1.012 115 K CA -0.378 55.940 56.287 0.052 0.000 0.920 115 K CB 0.612 33.245 32.500 0.222 0.000 1.033 115 K HN 0.776 nan 8.250 nan 0.000 0.478 116 N N 0.595 119.230 118.700 -0.108 0.000 2.454 116 N HA -0.006 4.754 4.740 0.032 0.000 0.254 116 N C -0.819 174.652 175.510 -0.065 0.000 1.228 116 N CA -0.153 52.867 53.050 -0.050 0.000 0.900 116 N CB 0.270 38.782 38.487 0.041 0.000 1.089 116 N HN 0.229 nan 8.380 nan 0.000 0.449 117 F N 0.751 120.743 119.950 0.070 0.000 2.410 117 F HA 0.164 4.711 4.527 0.032 0.000 0.334 117 F C 1.857 177.645 175.800 -0.020 0.000 1.134 117 F CA -0.861 57.132 58.000 -0.011 0.000 1.227 117 F CB 0.775 39.760 39.000 -0.026 0.000 1.194 117 F HN 0.465 nan 8.300 nan 0.000 0.571 118 M N 0.725 120.421 119.600 0.160 0.000 2.200 118 M HA -0.039 4.460 4.480 0.032 0.000 0.265 118 M C 0.126 176.423 176.300 -0.004 0.000 1.066 118 M CA 1.778 57.113 55.300 0.058 0.000 1.127 118 M CB -0.001 32.609 32.600 0.017 0.000 1.379 118 M HN 0.377 nan 8.290 nan 0.000 0.420 119 K N -0.461 119.891 120.400 -0.080 0.000 2.752 119 K HA 0.241 4.580 4.320 0.032 0.000 0.199 119 K C -2.234 174.271 176.600 -0.158 0.000 1.069 119 K CA -1.251 54.910 56.287 -0.210 0.000 1.033 119 K CB 1.464 33.617 32.500 -0.579 0.000 1.229 119 K HN -0.187 nan 8.250 nan 0.000 0.572 120 P HA -0.139 nan 4.420 nan 0.000 0.218 120 P C 0.855 178.179 177.300 0.040 0.000 1.148 120 P CA 1.148 64.309 63.100 0.103 0.000 0.822 120 P CB 0.378 32.192 31.700 0.191 0.000 0.784 121 S N -1.486 114.245 115.700 0.051 0.000 2.442 121 S HA -0.167 4.322 4.470 0.032 0.000 0.236 121 S C 1.511 176.213 174.600 0.171 0.000 1.007 121 S CA 1.127 59.392 58.200 0.108 0.000 0.965 121 S CB -0.966 62.312 63.200 0.130 0.000 0.773 121 S HN 0.336 nan 8.310 nan 0.000 0.504 122 H N 1.268 120.281 119.070 -0.096 0.000 2.502 122 H HA 0.216 4.789 4.556 0.029 0.000 0.283 122 H C 0.984 176.222 175.328 -0.149 0.000 1.015 122 H CA 0.418 56.390 56.048 -0.126 0.000 1.298 122 H CB -0.157 29.506 29.762 -0.166 0.000 1.411 122 H HN 0.312 nan 8.280 nan 0.000 0.556 123 Q N 0.358 120.121 119.800 -0.061 0.000 2.394 123 Q HA 0.346 4.705 4.340 0.032 0.000 0.248 123 Q C 0.803 176.793 176.000 -0.017 0.000 0.992 123 Q CA 0.061 55.798 55.803 -0.111 0.000 0.888 123 Q CB 1.165 29.789 28.738 -0.190 0.000 1.257 123 Q HN 0.398 nan 8.270 nan 0.000 0.462 124 G N 0.099 108.901 108.800 0.004 0.000 2.552 124 G HA2 0.314 4.293 3.960 0.032 0.000 0.324 124 G HA3 0.314 4.293 3.960 0.032 0.000 0.324 124 G C -1.290 173.648 174.900 0.063 0.000 1.217 124 G CA -0.597 44.529 45.100 0.042 0.000 0.989 124 G HN 0.535 nan 8.290 nan 0.000 0.490 125 Y N 1.587 121.857 120.300 -0.050 0.000 2.712 125 Y HA 0.264 4.833 4.550 0.032 0.000 0.333 125 Y C -1.362 174.417 175.900 -0.201 0.000 1.225 125 Y CA -1.011 57.024 58.100 -0.108 0.000 1.499 125 Y CB 1.304 39.720 38.460 -0.074 0.000 1.288 125 Y HN 0.264 nan 8.280 nan 0.000 0.575 126 P HA 0.116 nan 4.420 nan 0.000 0.248 126 P C -0.642 176.132 177.300 -0.876 0.000 1.708 126 P CA 0.396 62.668 63.100 -1.380 0.000 1.062 126 P CB 0.123 30.730 31.700 -1.822 0.000 1.562 127 H N -0.277 118.649 119.070 -0.240 0.000 2.487 127 H HA 0.305 4.881 4.556 0.033 0.000 0.290 127 H C 1.406 176.778 175.328 0.073 0.000 1.081 127 H CA -0.178 55.849 56.048 -0.034 0.000 1.116 127 H CB 0.389 30.167 29.762 0.027 0.000 1.560 127 H HN 0.190 nan 8.280 nan 0.000 0.548 128 R N 1.148 121.699 120.500 0.085 0.000 2.189 128 R HA -0.058 4.302 4.340 0.032 0.000 0.218 128 R C -0.138 176.239 176.300 0.128 0.000 1.074 128 R CA 0.944 57.107 56.100 0.104 0.000 0.991 128 R CB 0.143 30.488 30.300 0.076 0.000 0.883 128 R HN 0.474 nan 8.270 nan 0.000 0.457 129 N N -3.510 115.248 118.700 0.097 0.000 3.127 129 N HA -0.043 4.716 4.740 0.032 0.000 0.239 129 N C -0.324 175.197 175.510 0.019 0.000 1.407 129 N CA -0.707 52.377 53.050 0.058 0.000 0.891 129 N CB -0.065 38.441 38.487 0.033 0.000 1.447 129 N HN -0.272 nan 8.380 nan 0.000 0.507 130 F N 0.628 120.392 119.950 -0.311 0.000 2.171 130 F HA -0.025 4.522 4.527 0.032 0.000 0.300 130 F C 2.077 177.764 175.800 -0.188 0.000 1.090 130 F CA 1.673 59.446 58.000 -0.379 0.000 1.293 130 F CB -0.244 38.253 39.000 -0.838 0.000 1.013 130 F HN 0.537 nan 8.300 nan 0.000 0.486 131 Q N 0.320 120.004 119.800 -0.193 0.000 2.135 131 Q HA -0.255 4.104 4.340 0.032 0.000 0.204 131 Q C 2.283 178.167 176.000 -0.193 0.000 0.981 131 Q CA 1.874 57.546 55.803 -0.219 0.000 0.856 131 Q CB -0.569 28.109 28.738 -0.099 0.000 0.902 131 Q HN 0.624 nan 8.270 nan 0.000 0.425 132 E N 0.520 120.642 120.200 -0.131 0.000 2.106 132 E HA -0.176 4.194 4.350 0.032 0.000 0.192 132 E C 1.573 178.048 176.600 -0.208 0.000 0.984 132 E CA 0.903 57.235 56.400 -0.114 0.000 0.806 132 E CB 0.184 29.840 29.700 -0.073 0.000 0.750 132 E HN 0.394 nan 8.360 nan 0.000 0.458 133 E N 0.254 120.305 120.200 -0.248 0.000 2.106 133 E HA -0.155 4.215 4.350 0.032 0.000 0.192 133 E C 2.142 178.542 176.600 -0.334 0.000 0.984 133 E CA 1.069 57.285 56.400 -0.306 0.000 0.806 133 E CB -0.026 29.625 29.700 -0.082 0.000 0.750 133 E HN 0.361 nan 8.360 nan 0.000 0.458 134 I N 1.339 121.659 120.570 -0.417 0.000 2.226 134 I HA -0.278 3.912 4.170 0.032 0.000 0.245 134 I C 2.211 178.210 176.117 -0.197 0.000 1.100 134 I CA 1.277 62.369 61.300 -0.347 0.000 1.374 134 I CB -0.287 37.465 38.000 -0.412 0.000 1.057 134 I HN 0.112 nan 8.210 nan 0.000 0.413 135 E N 0.473 120.577 120.200 -0.159 0.000 2.058 135 E HA -0.264 4.105 4.350 0.032 0.000 0.194 135 E C 2.117 178.660 176.600 -0.094 0.000 0.997 135 E CA 1.535 57.878 56.400 -0.095 0.000 0.801 135 E CB -0.258 29.413 29.700 -0.049 0.000 0.746 135 E HN 0.409 nan 8.360 nan 0.000 0.450 136 F N 1.366 121.155 119.950 -0.269 0.000 2.095 136 F HA -0.209 4.338 4.527 0.034 0.000 0.298 136 F C 2.014 177.615 175.800 -0.331 0.000 1.104 136 F CA 1.394 59.215 58.000 -0.299 0.000 1.232 136 F CB -0.055 38.687 39.000 -0.429 0.000 0.987 136 F HN -0.085 nan 8.300 nan 0.000 0.475 137 L N -0.015 121.083 121.223 -0.208 0.000 2.141 137 L HA -0.215 4.144 4.340 0.032 0.000 0.209 137 L C 2.036 178.758 176.870 -0.247 0.000 1.094 137 L CA 0.917 55.532 54.840 -0.375 0.000 0.763 137 L CB -0.768 40.749 42.059 -0.904 0.000 0.908 137 L HN 0.132 nan 8.230 nan 0.000 0.437 138 N N 0.346 118.962 118.700 -0.140 0.000 2.309 138 N HA -0.110 4.650 4.740 0.032 0.000 0.182 138 N C 1.714 177.142 175.510 -0.138 0.000 1.018 138 N CA 1.284 54.311 53.050 -0.039 0.000 0.876 138 N CB -0.157 38.317 38.487 -0.022 0.000 0.972 138 N HN 0.283 nan 8.380 nan 0.000 0.434 139 A N -0.259 122.417 122.820 -0.239 0.000 2.206 139 A HA 0.118 4.458 4.320 0.032 0.000 0.211 139 A C 1.921 179.293 177.584 -0.354 0.000 1.158 139 A CA 0.488 52.359 52.037 -0.277 0.000 0.761 139 A CB -0.184 18.622 19.000 -0.323 0.000 0.801 139 A HN 0.216 nan 8.150 nan 0.000 0.473 140 I N -2.965 117.333 120.570 -0.453 0.000 3.565 140 I HA 0.221 4.410 4.170 0.032 0.000 0.287 140 I C -0.127 175.615 176.117 -0.625 0.000 1.193 140 I CA 0.186 61.101 61.300 -0.642 0.000 1.402 140 I CB 0.276 37.692 38.000 -0.974 0.000 1.284 140 I HN 0.160 nan 8.210 nan 0.000 0.454 141 F N 2.128 121.972 119.950 -0.177 0.000 2.480 141 F HA 0.368 4.914 4.527 0.032 0.000 0.329 141 F C -1.597 174.140 175.800 -0.105 0.000 1.091 141 F CA -1.765 56.147 58.000 -0.146 0.000 0.972 141 F CB 1.138 40.028 39.000 -0.183 0.000 1.150 141 F HN -0.218 nan 8.300 nan 0.000 0.467 142 P HA -0.020 nan 4.420 nan 0.000 0.238 142 P C -0.035 177.252 177.300 -0.022 0.000 1.183 142 P CA 0.719 63.831 63.100 0.021 0.000 0.813 142 P CB 0.307 32.014 31.700 0.012 0.000 0.944 143 N N 0.430 119.091 118.700 -0.064 0.000 2.453 143 N HA 0.136 4.895 4.740 0.032 0.000 0.270 143 N C 0.546 175.893 175.510 -0.272 0.000 1.195 143 N CA -0.353 52.593 53.050 -0.173 0.000 0.902 143 N CB -0.370 37.971 38.487 -0.243 0.000 1.186 143 N HN -0.119 nan 8.380 nan 0.000 0.510 144 G N -0.344 108.336 108.800 -0.200 0.000 2.503 144 G HA2 0.564 4.543 3.960 0.032 0.000 0.257 144 G HA3 0.564 4.543 3.960 0.032 0.000 0.257 144 G C -0.858 173.716 174.900 -0.544 0.000 1.214 144 G CA -0.418 44.424 45.100 -0.429 0.000 0.839 144 G HN 0.472 nan 8.290 nan 0.000 0.559 145 A N 0.280 122.618 122.820 -0.804 0.000 2.414 145 A HA 0.781 5.121 4.320 0.032 0.000 0.286 145 A C -0.076 177.096 177.584 -0.688 0.000 1.073 145 A CA -0.014 51.673 52.037 -0.585 0.000 0.727 145 A CB 1.240 20.079 19.000 -0.269 0.000 1.215 145 A HN 1.791 nan 8.150 nan 0.000 0.430 146 A N 1.964 124.406 122.820 -0.628 0.000 2.312 146 A HA 0.884 5.224 4.320 0.032 0.000 0.326 146 A C -1.075 176.226 177.584 -0.473 0.000 1.172 146 A CA -0.285 51.582 52.037 -0.284 0.000 0.821 146 A CB 0.474 19.414 19.000 -0.100 0.000 1.166 146 A HN 0.862 nan 8.150 nan 0.000 0.493 147 Y N -0.640 119.763 120.300 0.171 0.000 2.609 147 Y HA 0.608 5.178 4.550 0.032 0.000 0.342 147 Y C -0.124 175.831 175.900 0.091 0.000 1.058 147 Y CA -0.824 57.339 58.100 0.104 0.000 1.055 147 Y CB 2.143 40.601 38.460 -0.003 0.000 1.292 147 Y HN 0.797 nan 8.280 nan 0.000 0.476 148 C N 4.335 123.764 119.300 0.215 0.000 2.432 148 C HA 0.716 5.195 4.460 0.032 0.000 0.334 148 C C -1.379 173.572 174.990 -0.066 0.000 1.155 148 C CA -0.799 58.217 59.018 -0.003 0.000 1.335 148 C CB -0.638 27.145 27.740 0.071 0.000 1.964 148 C HN 0.677 nan 8.230 nan 0.000 0.444 149 M N 5.267 124.738 119.600 -0.216 0.000 2.238 149 M HA 0.623 5.122 4.480 0.032 0.000 0.350 149 M C 0.718 176.515 176.300 -0.839 0.000 1.138 149 M CA 0.647 55.722 55.300 -0.376 0.000 1.040 149 M CB 0.639 33.091 32.600 -0.246 0.000 1.639 149 M HN 1.249 nan 8.290 nan 0.000 0.451 150 G N 3.482 111.928 108.800 -0.590 0.000 2.627 150 G HA2 -0.151 3.829 3.960 0.032 0.000 0.214 150 G HA3 -0.151 3.829 3.960 0.032 0.000 0.214 150 G C -0.877 173.934 174.900 -0.148 0.000 1.331 150 G CA -1.019 43.870 45.100 -0.352 0.000 0.891 150 G HN 0.704 nan 8.290 nan 0.000 0.539 151 R N 0.241 120.712 120.500 -0.049 0.000 2.248 151 R HA 0.394 4.754 4.340 0.032 0.000 0.328 151 R C 1.884 178.161 176.300 -0.038 0.000 1.067 151 R CA -0.134 55.953 56.100 -0.022 0.000 0.924 151 R CB 0.453 30.762 30.300 0.015 0.000 1.013 151 R HN 0.555 nan 8.270 nan 0.000 0.454 152 M N 2.101 121.689 119.600 -0.019 0.000 2.149 152 M HA -0.201 4.298 4.480 0.032 0.000 0.261 152 M C 1.575 177.902 176.300 0.045 0.000 1.064 152 M CA 1.561 56.870 55.300 0.015 0.000 1.102 152 M CB -0.233 32.402 32.600 0.059 0.000 1.369 152 M HN 0.577 nan 8.290 nan 0.000 0.408 153 N N -0.752 117.972 118.700 0.039 0.000 2.461 153 N HA 0.000 4.759 4.740 0.032 0.000 0.188 153 N C 0.586 176.123 175.510 0.046 0.000 1.134 153 N CA 0.456 53.534 53.050 0.047 0.000 0.878 153 N CB 0.347 38.858 38.487 0.041 0.000 0.972 153 N HN 0.203 nan 8.380 nan 0.000 0.456 154 S N -0.250 115.473 115.700 0.039 0.000 3.952 154 S HA 0.209 4.698 4.470 0.032 0.000 0.293 154 S C -1.676 172.952 174.600 0.047 0.000 1.090 154 S CA -0.624 57.605 58.200 0.048 0.000 1.264 154 S CB 0.032 63.261 63.200 0.048 0.000 1.393 154 S HN 0.091 nan 8.310 nan 0.000 0.757 155 D N 1.284 121.726 120.400 0.070 0.000 2.382 155 D HA 0.410 5.069 4.640 0.032 0.000 0.259 155 D C -0.031 176.325 176.300 0.093 0.000 1.224 155 D CA 0.365 54.425 54.000 0.099 0.000 0.894 155 D CB 0.012 40.895 40.800 0.138 0.000 1.127 155 D HN 0.694 nan 8.370 nan 0.000 0.487 156 C N 1.440 120.730 119.300 -0.018 0.000 3.285 156 C HA 0.790 5.269 4.460 0.032 0.000 0.320 156 C C -1.541 173.294 174.990 -0.259 0.000 1.411 156 C CA -1.280 57.602 59.018 -0.225 0.000 1.429 156 C CB 0.504 27.996 27.740 -0.413 0.000 1.812 156 C HN 0.734 nan 8.230 nan 0.000 0.454 157 W N 1.231 122.112 121.300 -0.697 0.000 2.619 157 W HA 0.679 5.357 4.660 0.031 0.000 0.327 157 W C -1.710 174.402 176.519 -0.678 0.000 1.027 157 W CA -0.757 56.275 57.345 -0.520 0.000 1.233 157 W CB 1.049 30.414 29.460 -0.157 0.000 1.370 157 W HN 0.777 nan 8.180 nan 0.000 0.453 158 Y N 6.391 126.148 120.300 -0.904 0.000 2.323 158 Y HA 0.604 5.173 4.550 0.031 0.000 0.331 158 Y C -0.214 174.893 175.900 -1.321 0.000 1.092 158 Y CA -1.028 56.341 58.100 -1.217 0.000 1.150 158 Y CB 1.426 38.868 38.460 -1.696 0.000 1.200 158 Y HN 0.259 nan 8.280 nan 0.000 0.472 159 L N 4.432 125.267 121.223 -0.647 0.000 2.436 159 L HA 0.494 4.853 4.340 0.032 0.000 0.268 159 L C -2.150 174.858 176.870 0.230 0.000 0.974 159 L CA -1.030 53.572 54.840 -0.395 0.000 0.826 159 L CB 1.545 43.270 42.059 -0.557 0.000 1.291 159 L HN 0.619 nan 8.230 nan 0.000 0.406 160 Y N 3.581 124.008 120.300 0.211 0.000 2.338 160 Y HA 0.700 5.269 4.550 0.032 0.000 0.333 160 Y C -0.472 175.576 175.900 0.247 0.000 0.968 160 Y CA -0.099 58.185 58.100 0.308 0.000 1.123 160 Y CB 1.799 40.528 38.460 0.448 0.000 1.165 160 Y HN 0.770 nan 8.280 nan 0.000 0.452 161 T N 5.494 120.001 114.554 -0.079 0.000 2.831 161 T HA 0.616 4.985 4.350 0.032 0.000 0.287 161 T C -1.598 172.898 174.700 -0.339 0.000 1.070 161 T CA -0.695 61.348 62.100 -0.095 0.000 1.010 161 T CB 0.937 69.695 68.868 -0.184 0.000 1.264 161 T HN 0.573 nan 8.240 nan 0.000 0.532 162 L N 2.335 123.315 121.223 -0.405 0.000 2.322 162 L HA 0.481 4.840 4.340 0.032 0.000 0.281 162 L C -0.773 175.687 176.870 -0.683 0.000 1.014 162 L CA -0.878 53.555 54.840 -0.678 0.000 0.815 162 L CB 1.658 43.112 42.059 -1.007 0.000 1.247 162 L HN 0.662 nan 8.230 nan 0.000 0.421 163 D N 2.464 122.528 120.400 -0.560 0.000 2.411 163 D HA 0.360 5.020 4.640 0.032 0.000 0.225 163 D C -0.562 175.519 176.300 -0.364 0.000 1.156 163 D CA -0.051 53.757 54.000 -0.321 0.000 0.874 163 D CB 0.430 41.138 40.800 -0.152 0.000 1.034 163 D HN 0.024 nan 8.370 nan 0.000 0.502 175 Q N 0.873 120.792 119.800 0.198 0.000 2.578 175 Q HA 0.666 5.025 4.340 0.032 0.000 0.284 175 Q C -1.649 174.400 176.000 0.081 0.000 0.960 175 Q CA -0.727 55.188 55.803 0.187 0.000 0.809 175 Q CB 1.551 30.392 28.738 0.172 0.000 1.462 175 Q HN 0.373 nan 8.270 nan 0.000 0.392 176 T N 1.598 116.182 114.554 0.050 0.000 3.071 176 T HA 0.528 4.897 4.350 0.032 0.000 0.311 176 T C -1.327 173.326 174.700 -0.078 0.000 1.042 176 T CA -0.569 61.515 62.100 -0.026 0.000 1.028 176 T CB 1.305 70.167 68.868 -0.010 0.000 1.068 176 T HN 0.575 nan 8.240 nan 0.000 0.451 177 L N 2.505 123.619 121.223 -0.181 0.000 2.341 177 L HA 0.744 5.103 4.340 0.032 0.000 0.278 177 L C -0.725 176.104 176.870 -0.067 0.000 1.005 177 L CA -0.140 54.568 54.840 -0.220 0.000 0.818 177 L CB 1.477 43.312 42.059 -0.375 0.000 1.259 177 L HN 0.624 nan 8.230 nan 0.000 0.418 178 E N 5.350 125.526 120.200 -0.039 0.000 2.248 178 E HA 0.530 4.900 4.350 0.032 0.000 0.267 178 E C -1.365 175.260 176.600 0.041 0.000 0.877 178 E CA -0.539 55.886 56.400 0.041 0.000 0.759 178 E CB 2.492 32.226 29.700 0.056 0.000 1.182 178 E HN 0.550 nan 8.360 nan 0.000 0.418 179 I N 4.214 124.859 120.570 0.125 0.000 2.411 179 I HA 0.283 4.472 4.170 0.032 0.000 0.284 179 I C -0.838 175.291 176.117 0.020 0.000 1.012 179 I CA -0.521 60.809 61.300 0.050 0.000 1.119 179 I CB 0.994 38.969 38.000 -0.043 0.000 1.261 179 I HN 0.272 nan 8.210 nan 0.000 0.448 180 L N 7.029 128.281 121.223 0.048 0.000 2.294 180 L HA 0.596 4.955 4.340 0.032 0.000 0.283 180 L C -0.433 176.450 176.870 0.022 0.000 1.015 180 L CA -0.345 54.502 54.840 0.011 0.000 0.831 180 L CB 1.165 43.348 42.059 0.207 0.000 1.217 180 L HN 0.543 nan 8.230 nan 0.000 0.420 181 M N 2.029 121.512 119.600 -0.195 0.000 2.508 181 M HA 0.574 5.074 4.480 0.032 0.000 0.327 181 M C -0.390 175.899 176.300 -0.019 0.000 1.160 181 M CA -0.137 55.126 55.300 -0.061 0.000 0.980 181 M CB 2.341 34.842 32.600 -0.166 0.000 1.693 181 M HN 0.486 nan 8.290 nan 0.000 0.452 182 S N 0.117 115.908 115.700 0.152 0.000 2.661 182 S HA 0.421 4.910 4.470 0.032 0.000 0.285 182 S C -0.954 173.756 174.600 0.184 0.000 1.138 182 S CA -1.025 57.300 58.200 0.207 0.000 0.855 182 S CB 1.661 65.017 63.200 0.261 0.000 1.136 182 S HN 0.778 nan 8.310 nan 0.000 0.484 183 E N 0.473 120.776 120.200 0.171 0.000 2.210 183 E HA -0.206 4.163 4.350 0.032 0.000 0.201 183 E C -1.040 175.644 176.600 0.139 0.000 1.339 183 E CA 0.094 56.580 56.400 0.143 0.000 0.699 183 E CB -1.563 28.222 29.700 0.141 0.000 1.126 183 E HN 0.309 nan 8.360 nan 0.000 0.355 184 L N 0.786 122.088 121.223 0.131 0.000 2.436 184 L HA 0.145 4.504 4.340 0.032 0.000 0.265 184 L C 1.174 178.119 176.870 0.124 0.000 1.168 184 L CA -0.139 54.783 54.840 0.137 0.000 0.815 184 L CB 0.352 42.495 42.059 0.140 0.000 1.109 184 L HN 0.154 nan 8.230 nan 0.000 0.462 185 D N 3.760 124.235 120.400 0.125 0.000 2.487 185 D HA -0.040 4.619 4.640 0.032 0.000 0.243 185 D C -1.574 174.785 176.300 0.097 0.000 1.154 185 D CA -0.971 53.085 54.000 0.094 0.000 0.876 185 D CB 1.382 42.233 40.800 0.084 0.000 1.161 185 D HN 0.306 nan 8.370 nan 0.000 0.478 186 P HA -0.143 nan 4.420 nan 0.000 0.218 186 P C 0.987 178.313 177.300 0.043 0.000 1.149 186 P CA 0.978 64.111 63.100 0.054 0.000 0.817 186 P CB 0.163 31.876 31.700 0.020 0.000 0.785 187 A N -0.062 122.775 122.820 0.028 0.000 1.929 187 A HA -0.049 4.290 4.320 0.032 0.000 0.216 187 A C 2.456 180.053 177.584 0.021 0.000 1.176 187 A CA 1.328 53.368 52.037 0.005 0.000 0.628 187 A CB -1.482 17.513 19.000 -0.009 0.000 0.816 187 A HN 0.050 nan 8.150 nan 0.000 0.444 188 V N 0.031 119.985 119.914 0.068 0.000 2.307 188 V HA -0.263 3.876 4.120 0.032 0.000 0.245 188 V C 2.633 178.868 176.094 0.236 0.000 1.045 188 V CA 1.929 64.301 62.300 0.120 0.000 1.024 188 V CB -0.642 31.286 31.823 0.175 0.000 0.651 188 V HN 0.490 nan 8.190 nan 0.000 0.449 189 M N -0.250 119.517 119.600 0.278 0.000 2.279 189 M HA -0.164 4.335 4.480 0.032 0.000 0.264 189 M C 1.957 178.488 176.300 0.384 0.000 1.062 189 M CA 1.588 57.133 55.300 0.408 0.000 1.099 189 M CB -1.409 31.375 32.600 0.305 0.000 1.394 189 M HN 0.435 nan 8.290 nan 0.000 0.426 190 D N 0.234 120.734 120.400 0.166 0.000 2.218 190 D HA -0.176 4.483 4.640 0.032 0.000 0.204 190 D C 1.886 178.213 176.300 0.045 0.000 0.976 190 D CA 1.064 55.103 54.000 0.065 0.000 0.853 190 D CB 0.155 40.919 40.800 -0.060 0.000 0.939 190 D HN 0.457 nan 8.370 nan 0.000 0.481 191 Q N -1.110 118.598 119.800 -0.154 0.000 2.291 191 Q HA -0.083 4.276 4.340 0.032 0.000 0.205 191 Q C 0.666 176.325 176.000 -0.570 0.000 0.970 191 Q CA 0.670 56.196 55.803 -0.463 0.000 0.876 191 Q CB -0.014 28.218 28.738 -0.842 0.000 0.935 191 Q HN 0.437 nan 8.270 nan 0.000 0.455 192 F N -0.826 119.220 119.950 0.160 0.000 2.713 192 F HA 0.200 4.743 4.527 0.027 0.000 0.294 192 F C -0.368 175.506 175.800 0.123 0.000 1.152 192 F CA -0.443 57.638 58.000 0.135 0.000 1.385 192 F CB 0.272 39.331 39.000 0.099 0.000 0.981 192 F HN -0.080 nan 8.300 nan 0.000 0.514 193 Y N 0.370 120.748 120.300 0.129 0.000 2.364 193 Y HA 0.436 5.002 4.550 0.026 0.000 0.340 193 Y C 0.430 176.379 175.900 0.082 0.000 0.975 193 Y CA -1.596 56.575 58.100 0.118 0.000 1.089 193 Y CB 1.142 39.646 38.460 0.073 0.000 1.192 193 Y HN -0.072 nan 8.280 nan 0.000 0.454 194 M N 4.457 124.180 119.600 0.205 0.000 2.251 194 M HA 0.094 4.593 4.480 0.032 0.000 0.343 194 M C -0.631 175.741 176.300 0.120 0.000 1.245 194 M CA 1.133 56.517 55.300 0.140 0.000 1.061 194 M CB 0.204 32.872 32.600 0.112 0.000 1.723 194 M HN 0.537 nan 8.290 nan 0.000 0.449 195 K N 1.608 122.054 120.400 0.077 0.000 2.469 195 K HA 0.332 4.672 4.320 0.032 0.000 0.254 195 K C -1.570 175.051 176.600 0.035 0.000 0.939 195 K CA -1.102 55.215 56.287 0.051 0.000 0.812 195 K CB 1.674 34.193 32.500 0.031 0.000 1.301 195 K HN 0.458 nan 8.250 nan 0.000 0.433 196 D N 0.790 121.206 120.400 0.028 0.000 2.487 196 D HA 0.138 4.797 4.640 0.032 0.000 0.243 196 D C 1.089 177.397 176.300 0.014 0.000 1.154 196 D CA 1.670 55.682 54.000 0.020 0.000 0.876 196 D CB 0.538 41.348 40.800 0.017 0.000 1.161 196 D HN 0.763 nan 8.370 nan 0.000 0.478 197 G N 1.464 110.272 108.800 0.013 0.000 2.160 197 G HA2 -0.205 3.774 3.960 0.032 0.000 0.251 197 G HA3 -0.205 3.774 3.960 0.032 0.000 0.251 197 G C -0.036 174.869 174.900 0.008 0.000 1.008 197 G CA 0.166 45.271 45.100 0.009 0.000 0.724 197 G HN 0.491 nan 8.290 nan 0.000 0.514 198 V N 1.520 121.442 119.914 0.013 0.000 2.409 198 V HA 0.639 4.778 4.120 0.032 0.000 0.290 198 V C 0.730 176.839 176.094 0.025 0.000 1.017 198 V CA -0.155 62.153 62.300 0.012 0.000 0.841 198 V CB 1.355 33.181 31.823 0.005 0.000 1.003 198 V HN 0.722 nan 8.190 nan 0.000 0.426 199 T N 1.926 116.496 114.554 0.026 0.000 2.824 199 T HA 0.608 4.977 4.350 0.032 0.000 0.277 199 T C 1.462 176.202 174.700 0.066 0.000 0.975 199 T CA 0.164 62.285 62.100 0.036 0.000 0.966 199 T CB 1.792 70.675 68.868 0.025 0.000 1.054 199 T HN 0.687 nan 8.240 nan 0.000 0.533 200 A N 0.304 123.171 122.820 0.078 0.000 1.933 200 A HA -0.043 4.296 4.320 0.032 0.000 0.218 200 A C 2.345 180.028 177.584 0.165 0.000 1.175 200 A CA 1.854 53.982 52.037 0.152 0.000 0.628 200 A CB -0.939 18.103 19.000 0.069 0.000 0.814 200 A HN 0.959 nan 8.150 nan 0.000 0.444 201 K N -0.439 120.014 120.400 0.089 0.000 2.057 201 K HA -0.185 4.154 4.320 0.032 0.000 0.207 201 K C 1.303 177.948 176.600 0.075 0.000 1.049 201 K CA 1.625 57.959 56.287 0.079 0.000 0.931 201 K CB -0.165 32.361 32.500 0.044 0.000 0.714 201 K HN 0.410 nan 8.250 nan 0.000 0.440 202 D N 0.229 120.661 120.400 0.054 0.000 2.097 202 D HA -0.147 4.513 4.640 0.032 0.000 0.195 202 D C 1.992 178.302 176.300 0.017 0.000 0.989 202 D CA 1.156 55.173 54.000 0.028 0.000 0.827 202 D CB -0.288 40.519 40.800 0.012 0.000 0.966 202 D HN 0.032 nan 8.370 nan 0.000 0.456 203 V N 1.227 121.157 119.914 0.027 0.000 2.332 203 V HA -0.244 3.896 4.120 0.032 0.000 0.248 203 V C 2.543 178.638 176.094 0.001 0.000 1.055 203 V CA 1.953 64.229 62.300 -0.041 0.000 1.038 203 V CB -0.894 30.914 31.823 -0.025 0.000 0.651 203 V HN 0.222 nan 8.190 nan 0.000 0.450 204 T N -0.443 114.194 114.554 0.139 0.000 2.720 204 T HA -0.263 4.107 4.350 0.032 0.000 0.268 204 T C 2.034 176.801 174.700 0.113 0.000 1.037 204 T CA 2.045 64.260 62.100 0.192 0.000 1.144 204 T CB -0.232 68.792 68.868 0.259 0.000 0.864 204 T HN 0.448 nan 8.240 nan 0.000 0.444 205 R N 0.928 121.472 120.500 0.074 0.000 2.057 205 R HA -0.034 4.325 4.340 0.032 0.000 0.229 205 R C 2.311 178.613 176.300 0.004 0.000 1.136 205 R CA 1.443 57.570 56.100 0.045 0.000 0.952 205 R CB -0.101 30.220 30.300 0.035 0.000 0.848 205 R HN 0.438 nan 8.270 nan 0.000 0.430 206 E N 0.377 120.563 120.200 -0.023 0.000 2.153 206 E HA -0.148 4.221 4.350 0.032 0.000 0.194 206 E C 1.861 178.408 176.600 -0.088 0.000 0.988 206 E CA 1.536 57.902 56.400 -0.057 0.000 0.811 206 E CB 0.018 29.675 29.700 -0.072 0.000 0.746 206 E HN 0.470 nan 8.360 nan 0.000 0.466 207 S N -0.800 114.839 115.700 -0.102 0.000 2.489 207 S HA 0.061 4.551 4.470 0.032 0.000 0.228 207 S C 1.729 176.257 174.600 -0.119 0.000 0.995 207 S CA 0.632 58.756 58.200 -0.127 0.000 0.934 207 S CB 0.342 63.494 63.200 -0.081 0.000 0.771 207 S HN 0.393 nan 8.310 nan 0.000 0.522 208 G N 0.952 109.710 108.800 -0.070 0.000 2.176 208 G HA2 -0.232 3.747 3.960 0.032 0.000 0.232 208 G HA3 -0.232 3.747 3.960 0.032 0.000 0.232 208 G C 0.630 175.512 174.900 -0.029 0.000 0.986 208 G CA 0.214 45.270 45.100 -0.073 0.000 0.643 208 G HN 0.515 nan 8.290 nan 0.000 0.522 209 I N 0.264 120.855 120.570 0.035 0.000 2.179 209 I HA -0.156 4.034 4.170 0.032 0.000 0.242 209 I C 2.798 179.117 176.117 0.338 0.000 1.088 209 I CA 1.833 63.254 61.300 0.200 0.000 1.357 209 I CB -0.316 37.857 38.000 0.289 0.000 1.051 209 I HN 0.308 nan 8.210 nan 0.000 0.409 210 R N 1.058 121.714 120.500 0.260 0.000 2.096 210 R HA -0.230 4.129 4.340 0.032 0.000 0.240 210 R C 1.328 177.777 176.300 0.249 0.000 1.139 210 R CA 2.168 58.439 56.100 0.286 0.000 0.952 210 R CB -0.238 30.163 30.300 0.168 0.000 0.854 210 R HN 0.351 nan 8.270 nan 0.000 0.436 211 D N 0.415 120.887 120.400 0.121 0.000 2.363 211 D HA -0.044 4.615 4.640 0.032 0.000 0.226 211 D C 1.729 178.011 176.300 -0.031 0.000 1.020 211 D CA 0.283 54.307 54.000 0.040 0.000 0.892 211 D CB 0.091 40.892 40.800 0.002 0.000 0.900 211 D HN 0.331 nan 8.370 nan 0.000 0.531 212 L N -0.132 121.067 121.223 -0.038 0.000 2.046 212 L HA -0.032 4.327 4.340 0.032 0.000 0.208 212 L C 0.970 177.626 176.870 -0.357 0.000 1.077 212 L CA 1.062 55.785 54.840 -0.196 0.000 0.747 212 L CB 0.047 42.007 42.059 -0.166 0.000 0.896 212 L HN -0.047 nan 8.230 nan 0.000 0.432 213 I N -0.362 119.905 120.570 -0.504 0.000 2.583 213 I HA 0.255 4.444 4.170 0.032 0.000 0.276 213 I C -2.426 173.613 176.117 -0.131 0.000 1.089 213 I CA -1.750 59.248 61.300 -0.503 0.000 1.103 213 I CB 1.516 38.845 38.000 -1.120 0.000 1.209 213 I HN -0.200 nan 8.210 nan 0.000 0.484 214 P HA 0.129 nan 4.420 nan 0.000 0.268 214 P C 0.933 178.271 177.300 0.063 0.000 1.208 214 P CA 0.629 63.748 63.100 0.032 0.000 0.777 214 P CB 0.658 32.356 31.700 -0.003 0.000 0.875 215 G N 0.318 109.172 108.800 0.091 0.000 2.136 215 G HA2 -0.200 3.779 3.960 0.032 0.000 0.242 215 G HA3 -0.200 3.779 3.960 0.032 0.000 0.242 215 G C 0.134 175.119 174.900 0.141 0.000 0.989 215 G CA -0.054 45.101 45.100 0.092 0.000 0.682 215 G HN 0.557 nan 8.290 nan 0.000 0.522 216 S N -0.934 114.896 115.700 0.216 0.000 2.578 216 S HA 0.660 5.149 4.470 0.032 0.000 0.283 216 S C 0.370 175.078 174.600 0.180 0.000 1.195 216 S CA -0.610 57.758 58.200 0.279 0.000 1.050 216 S CB 2.513 66.060 63.200 0.577 0.000 1.012 216 S HN 0.567 nan 8.310 nan 0.000 0.511 217 V N 3.562 123.555 119.914 0.131 0.000 2.432 217 V HA 0.391 4.530 4.120 0.032 0.000 0.275 217 V C -0.213 175.892 176.094 0.018 0.000 1.043 217 V CA -0.236 62.106 62.300 0.069 0.000 0.925 217 V CB 0.555 32.413 31.823 0.057 0.000 0.985 217 V HN 0.699 nan 8.190 nan 0.000 0.466 218 I N 4.053 124.616 120.570 -0.012 0.000 2.474 218 I HA 0.436 4.625 4.170 0.032 0.000 0.294 218 I C -0.852 175.212 176.117 -0.089 0.000 1.005 218 I CA -0.457 60.788 61.300 -0.093 0.000 1.113 218 I CB 2.120 40.076 38.000 -0.074 0.000 1.289 218 I HN 0.495 nan 8.210 nan 0.000 0.436 219 D N 5.741 126.058 120.400 -0.139 0.000 2.462 219 D HA 0.623 5.282 4.640 0.032 0.000 0.245 219 D C -0.971 175.215 176.300 -0.191 0.000 1.122 219 D CA -0.122 53.797 54.000 -0.135 0.000 0.864 219 D CB 1.543 42.263 40.800 -0.132 0.000 1.098 219 D HN 0.607 nan 8.370 nan 0.000 0.541 220 A N 2.702 125.413 122.820 -0.181 0.000 2.355 220 A HA 0.831 5.170 4.320 0.032 0.000 0.324 220 A C -0.432 176.978 177.584 -0.291 0.000 1.117 220 A CA -0.539 51.322 52.037 -0.294 0.000 0.785 220 A CB 1.621 20.509 19.000 -0.186 0.000 1.254 220 A HN 0.403 nan 8.150 nan 0.000 0.453 221 T N 2.762 117.053 114.554 -0.438 0.000 2.916 221 T HA 0.503 4.872 4.350 0.032 0.000 0.298 221 T C -0.674 173.808 174.700 -0.364 0.000 1.031 221 T CA -0.497 61.367 62.100 -0.394 0.000 0.993 221 T CB 1.174 69.733 68.868 -0.516 0.000 1.045 221 T HN 0.563 nan 8.240 nan 0.000 0.454 222 M N 2.977 122.453 119.600 -0.206 0.000 2.238 222 M HA 0.511 5.010 4.480 0.032 0.000 0.350 222 M C -1.004 175.203 176.300 -0.155 0.000 1.138 222 M CA -0.647 54.664 55.300 0.018 0.000 1.040 222 M CB 0.793 33.465 32.600 0.120 0.000 1.639 222 M HN 0.526 nan 8.290 nan 0.000 0.451 223 F N 1.856 121.850 119.950 0.074 0.000 2.377 223 F HA 0.333 4.879 4.527 0.031 0.000 0.328 223 F C 0.958 176.782 175.800 0.040 0.000 1.094 223 F CA -0.499 57.527 58.000 0.043 0.000 1.093 223 F CB 0.689 39.711 39.000 0.037 0.000 1.214 223 F HN 0.470 nan 8.300 nan 0.000 0.518 224 N N 3.004 121.827 118.700 0.205 0.000 2.426 224 N HA 0.309 5.068 4.740 0.032 0.000 0.275 224 N C -1.517 174.070 175.510 0.129 0.000 1.019 224 N CA -1.777 51.353 53.050 0.132 0.000 0.941 224 N CB 1.153 39.694 38.487 0.091 0.000 1.123 224 N HN 0.345 nan 8.380 nan 0.000 0.486 225 P HA 0.188 nan 4.420 nan 0.000 0.245 225 P C -0.229 177.104 177.300 0.055 0.000 1.203 225 P CA 0.001 63.164 63.100 0.105 0.000 0.792 225 P CB 0.125 31.902 31.700 0.128 0.000 0.997 226 C N -2.651 116.634 119.300 -0.025 0.000 3.241 226 C HA 0.922 5.402 4.460 0.032 0.000 0.312 226 C C -0.162 174.831 174.990 0.006 0.000 1.350 226 C CA -0.118 58.770 59.018 -0.217 0.000 1.415 226 C CB 1.405 28.590 27.740 -0.925 0.000 1.770 226 C HN 0.535 nan 8.230 nan 0.000 0.466 227 G N 0.168 109.021 108.800 0.088 0.000 2.592 227 G HA2 0.445 4.424 3.960 0.032 0.000 0.685 227 G HA3 0.445 4.424 3.960 0.032 0.000 0.685 227 G C -1.668 173.546 174.900 0.525 0.000 1.278 227 G CA -0.123 45.122 45.100 0.243 0.000 0.822 227 G HN 2.391 nan 8.290 nan 0.000 0.652 228 Y N 0.489 120.977 120.300 0.313 0.000 2.519 228 Y HA 0.714 5.282 4.550 0.031 0.000 0.336 228 Y C -0.583 175.454 175.900 0.229 0.000 1.089 228 Y CA -0.435 57.845 58.100 0.301 0.000 1.025 228 Y CB 2.093 40.707 38.460 0.256 0.000 1.318 228 Y HN 1.001 nan 8.280 nan 0.000 0.452 229 S N 5.746 121.296 115.700 -0.249 0.000 2.540 229 S HA 0.800 5.289 4.470 0.032 0.000 0.275 229 S C -1.368 172.852 174.600 -0.633 0.000 1.123 229 S CA -0.702 57.341 58.200 -0.261 0.000 0.907 229 S CB 1.648 64.998 63.200 0.251 0.000 1.081 229 S HN 0.748 nan 8.310 nan 0.000 0.476 230 M N 1.401 120.678 119.600 -0.538 0.000 2.520 230 M HA 0.705 5.205 4.480 0.032 0.000 0.280 230 M C -1.959 174.146 176.300 -0.326 0.000 1.232 230 M CA -0.540 54.512 55.300 -0.413 0.000 0.892 230 M CB 1.363 33.770 32.600 -0.322 0.000 1.728 230 M HN 0.253 nan 8.290 nan 0.000 0.475 231 N N 0.596 119.127 118.700 -0.282 0.000 2.284 231 N HA 0.860 5.619 4.740 0.032 0.000 0.300 231 N C -1.245 174.055 175.510 -0.350 0.000 1.047 231 N CA -0.265 52.679 53.050 -0.177 0.000 0.821 231 N CB 2.389 40.789 38.487 -0.144 0.000 1.337 231 N HN 1.072 nan 8.380 nan 0.000 0.482 232 G N 0.456 108.939 108.800 -0.528 0.000 2.524 232 G HA2 0.782 4.761 3.960 0.032 0.000 0.310 232 G HA3 0.782 4.761 3.960 0.032 0.000 0.310 232 G C -0.914 173.926 174.900 -0.100 0.000 1.279 232 G CA -0.429 44.222 45.100 -0.749 0.000 0.974 232 G HN 0.352 nan 8.290 nan 0.000 0.484 233 M N 1.116 120.797 119.600 0.136 0.000 2.421 233 M HA 0.394 4.893 4.480 0.032 0.000 0.287 233 M C -0.751 175.692 176.300 0.237 0.000 1.183 233 M CA -0.750 54.698 55.300 0.246 0.000 0.916 233 M CB 3.246 35.972 32.600 0.210 0.000 1.701 233 M HN 0.270 nan 8.290 nan 0.000 0.470 234 K N 0.295 120.826 120.400 0.217 0.000 2.156 234 K HA 0.432 4.771 4.320 0.032 0.000 0.250 234 K C 0.834 177.505 176.600 0.118 0.000 0.955 234 K CA -0.332 56.049 56.287 0.156 0.000 0.855 234 K CB 1.939 34.515 32.500 0.126 0.000 1.101 234 K HN 0.844 nan 8.250 nan 0.000 0.434 235 S N 0.344 116.099 115.700 0.092 0.000 2.419 235 S HA -0.189 4.300 4.470 0.032 0.000 0.235 235 S C 1.195 175.838 174.600 0.071 0.000 1.019 235 S CA 1.815 60.061 58.200 0.076 0.000 0.982 235 S CB -0.384 62.852 63.200 0.061 0.000 0.789 235 S HN 0.771 nan 8.310 nan 0.000 0.490 236 D N 0.759 121.199 120.400 0.066 0.000 2.378 236 D HA 0.206 4.865 4.640 0.032 0.000 0.227 236 D C 1.397 177.738 176.300 0.068 0.000 1.012 236 D CA 0.732 54.766 54.000 0.057 0.000 0.905 236 D CB -0.759 40.066 40.800 0.042 0.000 0.895 236 D HN 0.676 nan 8.370 nan 0.000 0.532 237 G N -0.913 107.939 108.800 0.088 0.000 2.179 237 G HA2 -0.233 3.747 3.960 0.032 0.000 0.220 237 G HA3 -0.233 3.747 3.960 0.032 0.000 0.220 237 G C 0.358 175.329 174.900 0.117 0.000 0.990 237 G CA 0.106 45.269 45.100 0.105 0.000 0.646 237 G HN 0.442 nan 8.290 nan 0.000 0.517 238 T N 1.366 115.974 114.554 0.091 0.000 2.901 238 T HA 0.521 4.891 4.350 0.032 0.000 0.301 238 T C -0.098 174.676 174.700 0.122 0.000 1.012 238 T CA 0.948 63.075 62.100 0.046 0.000 1.135 238 T CB 0.633 69.514 68.868 0.022 0.000 0.936 238 T HN 0.866 nan 8.240 nan 0.000 0.539 239 Y N 0.975 121.279 120.300 0.007 0.000 2.576 239 Y HA 0.834 5.403 4.550 0.031 0.000 0.346 239 Y C -1.521 174.423 175.900 0.073 0.000 1.018 239 Y CA -1.942 56.128 58.100 -0.050 0.000 1.050 239 Y CB 1.472 39.581 38.460 -0.585 0.000 1.280 239 Y HN 0.745 nan 8.280 nan 0.000 0.474 240 W N 1.108 122.338 121.300 -0.116 0.000 3.296 240 W HA 0.641 5.319 4.660 0.031 0.000 0.314 240 W C -2.334 174.211 176.519 0.043 0.000 1.238 240 W CA -1.146 56.067 57.345 -0.221 0.000 1.193 240 W CB 1.299 30.587 29.460 -0.285 0.000 1.383 240 W HN 0.914 nan 8.180 nan 0.000 0.545 241 T N 2.469 117.080 114.554 0.094 0.000 2.933 241 T HA 0.743 5.112 4.350 0.032 0.000 0.305 241 T C -1.547 173.132 174.700 -0.036 0.000 1.092 241 T CA -0.388 61.747 62.100 0.058 0.000 1.008 241 T CB 1.335 70.401 68.868 0.330 0.000 1.102 241 T HN 0.421 nan 8.240 nan 0.000 0.469 242 I N 4.503 124.968 120.570 -0.175 0.000 2.533 242 I HA 0.463 4.652 4.170 0.032 0.000 0.290 242 I C -0.764 175.083 176.117 -0.450 0.000 1.056 242 I CA -0.907 60.331 61.300 -0.103 0.000 1.057 242 I CB 2.012 40.127 38.000 0.190 0.000 1.240 242 I HN 0.605 nan 8.210 nan 0.000 0.423 243 H N 6.840 125.938 119.070 0.046 0.000 2.609 243 H HA 0.583 5.158 4.556 0.031 0.000 0.344 243 H C -1.005 174.314 175.328 -0.016 0.000 1.040 243 H CA -0.499 55.582 56.048 0.056 0.000 1.216 243 H CB 2.662 32.468 29.762 0.074 0.000 1.529 243 H HN 0.371 nan 8.280 nan 0.000 0.519 244 I N 2.267 122.888 120.570 0.085 0.000 2.436 244 I HA 0.168 4.357 4.170 0.032 0.000 0.289 244 I C -0.054 176.104 176.117 0.068 0.000 1.010 244 I CA -0.420 60.854 61.300 -0.043 0.000 1.098 244 I CB 2.138 39.938 38.000 -0.333 0.000 1.266 244 I HN 0.396 nan 8.210 nan 0.000 0.434 245 T N 7.358 121.977 114.554 0.109 0.000 2.963 245 T HA 0.259 4.628 4.350 0.032 0.000 0.343 245 T C -1.766 173.006 174.700 0.120 0.000 1.146 245 T CA -1.076 61.118 62.100 0.156 0.000 1.016 245 T CB 1.154 70.192 68.868 0.283 0.000 1.046 245 T HN 0.464 nan 8.240 nan 0.000 0.496 246 P HA 0.057 nan 4.420 nan 0.000 0.236 246 P C 0.022 177.392 177.300 0.117 0.000 1.177 246 P CA 0.160 63.345 63.100 0.142 0.000 0.773 246 P CB 0.345 32.182 31.700 0.230 0.000 0.878 247 E N 1.696 121.851 120.200 -0.074 0.000 2.558 247 E HA -0.029 4.340 4.350 0.032 0.000 0.255 247 E C -1.553 174.838 176.600 -0.348 0.000 0.968 247 E CA -0.922 55.318 56.400 -0.266 0.000 0.939 247 E CB -0.161 29.081 29.700 -0.762 0.000 0.921 247 E HN 0.185 nan 8.360 nan 0.000 0.477 248 P HA -0.210 nan 4.420 nan 0.000 0.216 248 P C 0.355 177.576 177.300 -0.131 0.000 1.153 248 P CA 1.231 64.275 63.100 -0.093 0.000 0.858 248 P CB 0.259 31.935 31.700 -0.040 0.000 0.789 249 E N -1.511 118.546 120.200 -0.238 0.000 2.338 249 E HA -0.084 4.285 4.350 0.032 0.000 0.197 249 E C 0.453 177.108 176.600 0.092 0.000 1.007 249 E CA 0.875 57.240 56.400 -0.059 0.000 0.849 249 E CB -0.580 29.168 29.700 0.079 0.000 0.774 249 E HN 0.513 nan 8.360 nan 0.000 0.506 250 F N -2.113 117.894 119.950 0.096 0.000 2.438 250 F HA 0.329 4.877 4.527 0.035 0.000 0.381 250 F C -0.358 175.521 175.800 0.132 0.000 1.448 250 F CA -1.260 56.797 58.000 0.095 0.000 1.070 250 F CB -0.713 38.322 39.000 0.059 0.000 1.432 250 F HN -0.180 nan 8.300 nan 0.000 0.504 251 S N 0.719 116.478 115.700 0.097 0.000 2.558 251 S HA 0.400 4.889 4.470 0.032 0.000 0.288 251 S C -0.904 173.863 174.600 0.277 0.000 1.318 251 S CA 0.065 58.351 58.200 0.143 0.000 1.056 251 S CB 1.165 64.424 63.200 0.098 0.000 0.853 251 S HN 0.637 nan 8.310 nan 0.000 0.505 252 Y N 1.229 121.583 120.300 0.090 0.000 2.480 252 Y HA 0.540 5.108 4.550 0.029 0.000 0.329 252 Y C -1.781 174.113 175.900 -0.010 0.000 1.127 252 Y CA -0.929 57.213 58.100 0.070 0.000 1.037 252 Y CB 1.316 39.845 38.460 0.115 0.000 1.320 252 Y HN 0.696 nan 8.280 nan 0.000 0.446 253 V N 4.953 124.411 119.914 -0.759 0.000 2.686 253 V HA 0.639 4.778 4.120 0.032 0.000 0.306 253 V C -0.991 174.592 176.094 -0.852 0.000 1.065 253 V CA -0.488 61.376 62.300 -0.727 0.000 0.894 253 V CB 1.993 33.317 31.823 -0.831 0.000 1.004 253 V HN 0.830 nan 8.190 nan 0.000 0.424 254 S N 4.115 119.519 115.700 -0.493 0.000 2.503 254 S HA 0.867 5.356 4.470 0.032 0.000 0.301 254 S C -1.146 173.446 174.600 -0.013 0.000 1.087 254 S CA -0.602 57.476 58.200 -0.204 0.000 1.042 254 S CB 2.024 65.270 63.200 0.076 0.000 1.043 254 S HN 0.744 nan 8.310 nan 0.000 0.489 255 F N 1.440 121.333 119.950 -0.096 0.000 2.547 255 F HA 0.692 5.237 4.527 0.031 0.000 0.316 255 F C -0.666 175.166 175.800 0.053 0.000 1.121 255 F CA -0.423 57.578 58.000 0.001 0.000 0.911 255 F CB 1.628 40.614 39.000 -0.023 0.000 1.179 255 F HN 0.896 nan 8.300 nan 0.000 0.443 256 E N 4.215 124.106 120.200 -0.515 0.000 2.308 256 E HA 0.537 4.907 4.350 0.032 0.000 0.275 256 E C -1.821 174.446 176.600 -0.554 0.000 0.890 256 E CA -0.552 55.647 56.400 -0.336 0.000 0.754 256 E CB 2.375 32.071 29.700 -0.007 0.000 1.207 256 E HN 0.749 nan 8.360 nan 0.000 0.426 257 T N 1.505 115.775 114.554 -0.473 0.000 2.840 257 T HA 0.238 4.607 4.350 0.032 0.000 0.317 257 T C -0.897 173.486 174.700 -0.528 0.000 1.401 257 T CA -0.610 61.133 62.100 -0.595 0.000 1.028 257 T CB 0.876 69.496 68.868 -0.413 0.000 1.317 257 T HN 0.598 nan 8.240 nan 0.000 0.495 258 N N 2.983 121.251 118.700 -0.720 0.000 2.234 258 N HA 0.143 4.902 4.740 0.032 0.000 0.227 258 N C 0.137 175.554 175.510 -0.155 0.000 1.151 258 N CA -0.429 52.405 53.050 -0.359 0.000 0.865 258 N CB -0.257 38.044 38.487 -0.310 0.000 1.066 258 N HN 0.434 nan 8.380 nan 0.000 0.515 259 L N 1.594 122.736 121.223 -0.134 0.000 2.540 259 L HA 0.094 4.453 4.340 0.032 0.000 0.276 259 L C 0.348 177.262 176.870 0.073 0.000 1.212 259 L CA 0.199 55.015 54.840 -0.040 0.000 0.893 259 L CB 0.423 42.448 42.059 -0.058 0.000 1.138 259 L HN 0.164 nan 8.230 nan 0.000 0.491 260 S N 4.909 120.618 115.700 0.015 0.000 2.474 260 S HA 0.393 4.882 4.470 0.032 0.000 0.276 260 S C -0.475 174.054 174.600 -0.119 0.000 1.227 260 S CA -0.583 57.624 58.200 0.012 0.000 1.050 260 S CB 0.018 63.219 63.200 0.001 0.000 0.939 260 S HN 0.715 nan 8.310 nan 0.000 0.490 261 Q N 2.303 121.935 119.800 -0.280 0.000 2.345 261 Q HA 0.245 4.605 4.340 0.032 0.000 0.275 261 Q C 0.959 176.702 176.000 -0.429 0.000 1.063 261 Q CA -0.555 54.941 55.803 -0.511 0.000 0.819 261 Q CB 1.646 29.762 28.738 -1.036 0.000 1.356 261 Q HN 0.844 nan 8.270 nan 0.000 0.418 262 T N -2.223 112.161 114.554 -0.284 0.000 2.904 262 T HA 0.009 4.379 4.350 0.032 0.000 0.267 262 T C 0.882 175.468 174.700 -0.190 0.000 1.059 262 T CA 0.879 62.874 62.100 -0.174 0.000 1.137 262 T CB 0.190 68.986 68.868 -0.121 0.000 0.879 262 T HN 0.306 nan 8.240 nan 0.000 0.467 263 S N -0.798 114.727 115.700 -0.291 0.000 2.546 263 S HA 0.525 5.014 4.470 0.032 0.000 0.272 263 S C -1.026 173.356 174.600 -0.363 0.000 1.140 263 S CA -0.877 57.193 58.200 -0.217 0.000 0.920 263 S CB 1.061 64.191 63.200 -0.116 0.000 1.083 263 S HN 0.264 nan 8.310 nan 0.000 0.476 264 Y N 1.890 122.147 120.300 -0.072 0.000 2.466 264 Y HA 0.167 4.736 4.550 0.032 0.000 0.272 264 Y C 1.545 177.383 175.900 -0.103 0.000 1.169 264 Y CA -0.198 57.851 58.100 -0.084 0.000 1.285 264 Y CB 0.148 38.562 38.460 -0.076 0.000 1.078 264 Y HN 0.580 nan 8.280 nan 0.000 0.523 265 D N 0.389 120.785 120.400 -0.007 0.000 2.149 265 D HA -0.214 4.445 4.640 0.032 0.000 0.198 265 D C 1.796 178.042 176.300 -0.090 0.000 0.990 265 D CA 1.672 55.643 54.000 -0.048 0.000 0.839 265 D CB -0.203 40.568 40.800 -0.049 0.000 0.948 265 D HN 0.376 nan 8.370 nan 0.000 0.460 266 D N -0.237 120.101 120.400 -0.103 0.000 2.097 266 D HA -0.130 4.529 4.640 0.032 0.000 0.197 266 D C 1.974 178.189 176.300 -0.142 0.000 0.984 266 D CA 0.465 54.392 54.000 -0.120 0.000 0.826 266 D CB -0.174 40.551 40.800 -0.124 0.000 0.973 266 D HN 0.052 nan 8.370 nan 0.000 0.460 267 L N 0.427 121.570 121.223 -0.134 0.000 2.046 267 L HA -0.016 4.343 4.340 0.032 0.000 0.208 267 L C 2.185 178.917 176.870 -0.230 0.000 1.077 267 L CA 1.457 56.201 54.840 -0.160 0.000 0.747 267 L CB -0.582 41.436 42.059 -0.067 0.000 0.896 267 L HN 0.205 nan 8.230 nan 0.000 0.432 268 I N -0.884 119.577 120.570 -0.181 0.000 2.226 268 I HA -0.306 3.884 4.170 0.032 0.000 0.245 268 I C 2.714 178.632 176.117 -0.332 0.000 1.100 268 I CA 1.300 62.440 61.300 -0.268 0.000 1.374 268 I CB -0.327 37.558 38.000 -0.190 0.000 1.057 268 I HN 0.278 nan 8.210 nan 0.000 0.413 269 R N 1.211 121.560 120.500 -0.251 0.000 2.081 269 R HA -0.166 4.194 4.340 0.032 0.000 0.235 269 R C 2.288 178.448 176.300 -0.233 0.000 1.131 269 R CA 1.421 57.382 56.100 -0.232 0.000 0.960 269 R CB 0.022 30.225 30.300 -0.162 0.000 0.856 269 R HN 0.273 nan 8.270 nan 0.000 0.436 270 K N -0.427 119.835 120.400 -0.231 0.000 2.057 270 K HA -0.100 4.240 4.320 0.032 0.000 0.207 270 K C 1.977 178.411 176.600 -0.278 0.000 1.049 270 K CA 1.519 57.669 56.287 -0.229 0.000 0.931 270 K CB -0.029 32.339 32.500 -0.221 0.000 0.714 270 K HN 0.039 nan 8.250 nan 0.000 0.440 271 V N 1.017 120.716 119.914 -0.357 0.000 2.358 271 V HA -0.203 3.936 4.120 0.032 0.000 0.246 271 V C 2.254 178.203 176.094 -0.242 0.000 1.047 271 V CA 1.422 63.509 62.300 -0.355 0.000 1.035 271 V CB -0.280 31.185 31.823 -0.597 0.000 0.658 271 V HN 0.080 nan 8.190 nan 0.000 0.452 272 V N -0.186 119.509 119.914 -0.365 0.000 2.407 272 V HA -0.187 3.952 4.120 0.032 0.000 0.248 272 V C 2.589 178.577 176.094 -0.177 0.000 1.055 272 V CA 1.697 63.775 62.300 -0.371 0.000 1.049 272 V CB -0.582 30.889 31.823 -0.586 0.000 0.662 272 V HN 0.550 nan 8.190 nan 0.000 0.455 273 E N -0.136 119.957 120.200 -0.178 0.000 2.107 273 E HA -0.112 4.257 4.350 0.032 0.000 0.191 273 E C 2.308 178.812 176.600 -0.160 0.000 0.982 273 E CA 0.943 57.266 56.400 -0.128 0.000 0.809 273 E CB -0.359 29.265 29.700 -0.127 0.000 0.756 273 E HN 0.474 nan 8.360 nan 0.000 0.459 274 V N 0.320 120.076 119.914 -0.262 0.000 2.307 274 V HA -0.193 3.947 4.120 0.032 0.000 0.245 274 V C 1.936 177.738 176.094 -0.486 0.000 1.045 274 V CA 1.587 63.628 62.300 -0.432 0.000 1.024 274 V CB -0.452 30.963 31.823 -0.680 0.000 0.651 274 V HN 0.151 nan 8.190 nan 0.000 0.449 275 F N -0.594 119.312 119.950 -0.074 0.000 2.619 275 F HA 0.228 4.773 4.527 0.030 0.000 0.293 275 F C 1.229 177.023 175.800 -0.010 0.000 1.119 275 F CA -0.058 57.918 58.000 -0.039 0.000 1.445 275 F CB -0.084 38.856 39.000 -0.099 0.000 1.119 275 F HN -0.038 nan 8.300 nan 0.000 0.573 276 K N 0.708 121.176 120.400 0.114 0.000 3.653 276 K HA -0.173 4.166 4.320 0.032 0.000 0.275 276 K C -2.707 174.005 176.600 0.186 0.000 0.962 276 K CA -0.139 56.225 56.287 0.129 0.000 0.773 276 K CB -1.677 30.875 32.500 0.087 0.000 1.463 276 K HN 0.198 nan 8.250 nan 0.000 0.450 277 P HA 0.026 nan 4.420 nan 0.000 0.276 277 P C 0.775 178.316 177.300 0.402 0.000 1.244 277 P CA 0.054 63.306 63.100 0.254 0.000 0.801 277 P CB 1.232 33.042 31.700 0.185 0.000 1.006 278 G N 1.372 110.359 108.800 0.311 0.000 2.539 278 G HA2 0.034 4.014 3.960 0.032 0.000 0.215 278 G HA3 0.034 4.014 3.960 0.032 0.000 0.215 278 G C 0.329 175.466 174.900 0.395 0.000 1.141 278 G CA 0.171 45.431 45.100 0.267 0.000 0.806 278 G HN 0.673 nan 8.290 nan 0.000 0.533 279 K N -1.131 119.528 120.400 0.433 0.000 2.587 279 K HA 0.614 4.954 4.320 0.032 0.000 0.276 279 K C -1.475 175.357 176.600 0.387 0.000 0.956 279 K CA -1.121 55.396 56.287 0.383 0.000 0.857 279 K CB 1.733 34.364 32.500 0.219 0.000 1.431 279 K HN 0.241 nan 8.250 nan 0.000 0.420 280 F N -1.357 118.654 119.950 0.102 0.000 2.741 280 F HA 0.679 5.224 4.527 0.031 0.000 0.311 280 F C -1.712 174.084 175.800 -0.006 0.000 1.149 280 F CA -1.129 56.878 58.000 0.012 0.000 0.930 280 F CB 1.070 40.010 39.000 -0.100 0.000 1.312 280 F HN 0.418 nan 8.300 nan 0.000 0.450 281 V N -0.470 119.504 119.914 0.100 0.000 2.914 281 V HA 0.978 5.118 4.120 0.032 0.000 0.314 281 V C -0.662 175.391 176.094 -0.067 0.000 1.084 281 V CA -0.202 61.998 62.300 -0.167 0.000 0.963 281 V CB 1.306 33.026 31.823 -0.172 0.000 1.025 281 V HN 1.348 nan 8.190 nan 0.000 0.432 282 T N -0.090 114.290 114.554 -0.289 0.000 2.893 282 T HA 0.849 5.218 4.350 0.032 0.000 0.291 282 T C -0.264 174.170 174.700 -0.444 0.000 1.028 282 T CA -0.069 61.898 62.100 -0.221 0.000 0.995 282 T CB 1.665 70.473 68.868 -0.100 0.000 1.051 282 T HN 1.579 nan 8.240 nan 0.000 0.470 283 T N 0.664 114.979 114.554 -0.398 0.000 2.881 283 T HA 0.688 5.057 4.350 0.032 0.000 0.290 283 T C -1.153 173.262 174.700 -0.475 0.000 1.000 283 T CA -0.881 60.880 62.100 -0.565 0.000 0.978 283 T CB 1.508 69.986 68.868 -0.651 0.000 0.997 283 T HN 0.761 nan 8.240 nan 0.000 0.443 284 L N 2.869 123.670 121.223 -0.704 0.000 2.410 284 L HA 0.831 5.190 4.340 0.032 0.000 0.270 284 L C -2.032 174.580 176.870 -0.429 0.000 0.983 284 L CA -0.875 53.677 54.840 -0.480 0.000 0.822 284 L CB 1.502 43.281 42.059 -0.466 0.000 1.285 284 L HN 0.786 nan 8.230 nan 0.000 0.409 285 F N 4.374 124.287 119.950 -0.061 0.000 2.495 285 F HA 0.796 5.342 4.527 0.032 0.000 0.327 285 F C -0.417 175.470 175.800 0.145 0.000 1.103 285 F CA -0.620 57.453 58.000 0.122 0.000 0.949 285 F CB 2.284 41.282 39.000 -0.003 0.000 1.142 285 F HN 0.154 nan 8.300 nan 0.000 0.457 286 V N 3.701 123.881 119.914 0.443 0.000 2.711 286 V HA 0.309 4.449 4.120 0.032 0.000 0.304 286 V C -0.806 175.422 176.094 0.224 0.000 1.097 286 V CA -1.056 61.420 62.300 0.294 0.000 0.906 286 V CB 1.870 33.779 31.823 0.143 0.000 1.015 286 V HN 0.795 nan 8.190 nan 0.000 0.427 303 E N 4.139 124.402 120.200 0.105 0.000 2.694 303 E HA 0.239 4.608 4.350 0.032 0.000 0.250 303 E C 1.302 178.004 176.600 0.170 0.000 0.963 303 E CA 1.607 58.076 56.400 0.114 0.000 0.949 303 E CB 0.379 30.114 29.700 0.058 0.000 0.911 303 E HN 0.945 nan 8.360 nan 0.000 0.500 304 G N 3.676 112.522 108.800 0.076 0.000 2.199 304 G HA2 -0.297 3.683 3.960 0.032 0.000 0.254 304 G HA3 -0.297 3.683 3.960 0.032 0.000 0.254 304 G C -0.145 174.646 174.900 -0.181 0.000 0.982 304 G CA 0.189 45.249 45.100 -0.067 0.000 0.632 304 G HN 0.477 nan 8.290 nan 0.000 0.529 305 F N 0.705 120.688 119.950 0.055 0.000 2.480 305 F HA 0.663 5.208 4.527 0.031 0.000 0.329 305 F C 0.530 176.421 175.800 0.151 0.000 1.091 305 F CA -0.849 57.214 58.000 0.104 0.000 0.972 305 F CB 1.824 40.886 39.000 0.103 0.000 1.150 305 F HN -0.034 nan 8.300 nan 0.000 0.467 306 K N 2.683 123.268 120.400 0.308 0.000 2.185 306 K HA 0.369 4.708 4.320 0.032 0.000 0.269 306 K C -0.361 176.319 176.600 0.133 0.000 0.987 306 K CA -0.799 55.595 56.287 0.178 0.000 0.865 306 K CB 1.015 33.560 32.500 0.074 0.000 1.090 306 K HN 0.669 nan 8.250 nan 0.000 0.450 307 R N 5.728 126.213 120.500 -0.025 0.000 2.242 307 R HA 0.114 4.473 4.340 0.032 0.000 0.334 307 R C 0.680 176.795 176.300 -0.309 0.000 1.071 307 R CA -0.095 55.725 56.100 -0.466 0.000 0.922 307 R CB 0.312 30.326 30.300 -0.476 0.000 1.023 307 R HN 0.755 nan 8.270 nan 0.000 0.458 308 L N 2.367 123.393 121.223 -0.329 0.000 2.068 308 L HA 0.097 4.457 4.340 0.032 0.000 0.204 308 L C 0.319 177.096 176.870 -0.155 0.000 1.076 308 L CA 1.009 55.744 54.840 -0.175 0.000 0.753 308 L CB -0.032 41.956 42.059 -0.119 0.000 0.910 308 L HN 0.595 nan 8.230 nan 0.000 0.439 309 D N -2.045 118.230 120.400 -0.207 0.000 2.581 309 D HA 0.363 5.023 4.640 0.032 0.000 0.232 309 D C -1.573 174.626 176.300 -0.169 0.000 1.143 309 D CA -0.229 53.712 54.000 -0.099 0.000 0.881 309 D CB 3.153 44.000 40.800 0.078 0.000 1.500 309 D HN -0.109 nan 8.370 nan 0.000 0.458 310 C N 1.554 120.810 119.300 -0.073 0.000 2.705 310 C HA 0.415 4.894 4.460 0.032 0.000 0.369 310 C C -1.506 173.485 174.990 0.001 0.000 1.069 310 C CA -0.194 58.770 59.018 -0.091 0.000 1.260 310 C CB 0.523 28.176 27.740 -0.146 0.000 1.764 310 C HN 0.515 nan 8.230 nan 0.000 0.469 311 Q N 3.252 123.089 119.800 0.061 0.000 2.397 311 Q HA 0.673 5.032 4.340 0.032 0.000 0.275 311 Q C -0.910 175.094 176.000 0.007 0.000 1.090 311 Q CA -0.440 55.404 55.803 0.069 0.000 0.809 311 Q CB 2.694 31.518 28.738 0.143 0.000 1.362 311 Q HN 0.740 nan 8.270 nan 0.000 0.431 312 S N 0.316 116.010 115.700 -0.010 0.000 2.599 312 S HA 0.946 5.435 4.470 0.032 0.000 0.294 312 S C -1.325 173.245 174.600 -0.051 0.000 1.094 312 S CA -0.660 57.498 58.200 -0.069 0.000 0.931 312 S CB 1.920 65.064 63.200 -0.093 0.000 1.093 312 S HN 0.699 nan 8.310 nan 0.000 0.488 313 A N 1.766 124.487 122.820 -0.165 0.000 2.612 313 A HA 0.756 5.096 4.320 0.032 0.000 0.293 313 A C -1.644 175.560 177.584 -0.633 0.000 1.075 313 A CA -0.727 51.072 52.037 -0.397 0.000 0.680 313 A CB 1.145 19.814 19.000 -0.552 0.000 1.279 313 A HN 0.706 nan 8.150 nan 0.000 0.411 314 M N 1.855 121.129 119.600 -0.544 0.000 2.072 314 M HA 0.453 4.952 4.480 0.032 0.000 0.331 314 M C -1.712 174.432 176.300 -0.259 0.000 1.004 314 M CA 0.038 55.138 55.300 -0.333 0.000 0.952 314 M CB 0.757 33.299 32.600 -0.097 0.000 1.511 314 M HN 0.524 nan 8.290 nan 0.000 0.422 315 F N 3.105 123.155 119.950 0.166 0.000 2.307 315 F HA 0.405 4.952 4.527 0.032 0.000 0.369 315 F C 0.727 176.696 175.800 0.281 0.000 1.076 315 F CA -0.938 57.174 58.000 0.186 0.000 1.149 315 F CB -0.458 38.691 39.000 0.249 0.000 1.410 315 F HN 0.752 nan 8.300 nan 0.000 0.481 316 N N 1.257 120.168 118.700 0.353 0.000 2.869 316 N HA -0.348 4.411 4.740 0.032 0.000 0.185 316 N C 0.412 176.068 175.510 0.244 0.000 0.446 316 N CA 2.438 55.660 53.050 0.287 0.000 1.773 316 N CB -0.855 37.831 38.487 0.332 0.000 1.411 316 N HN 0.608 nan 8.380 nan 0.000 0.389 317 D N -1.787 118.788 120.400 0.292 0.000 2.388 317 D HA 0.171 4.830 4.640 0.032 0.000 0.208 317 D C -0.396 175.938 176.300 0.057 0.000 1.035 317 D CA 0.350 54.417 54.000 0.112 0.000 0.875 317 D CB 0.274 41.071 40.800 -0.006 0.000 0.984 317 D HN 0.303 nan 8.370 nan 0.000 0.508 318 Y N 1.239 121.713 120.300 0.290 0.000 2.308 318 Y HA 0.343 4.913 4.550 0.033 0.000 0.329 318 Y C 0.208 176.232 175.900 0.206 0.000 1.111 318 Y CA -0.794 57.495 58.100 0.314 0.000 1.179 318 Y CB 0.631 39.410 38.460 0.531 0.000 1.201 318 Y HN -0.263 nan 8.280 nan 0.000 0.483 319 N N 2.729 121.583 118.700 0.258 0.000 2.456 319 N HA 0.415 5.174 4.740 0.032 0.000 0.288 319 N C -1.550 174.007 175.510 0.079 0.000 1.059 319 N CA -0.539 52.550 53.050 0.065 0.000 0.946 319 N CB 1.092 39.588 38.487 0.014 0.000 1.150 319 N HN 0.466 nan 8.380 nan 0.000 0.479 320 F N 2.397 122.172 119.950 -0.292 0.000 2.563 320 F HA 0.681 5.226 4.527 0.031 0.000 0.316 320 F C -1.345 174.268 175.800 -0.313 0.000 1.076 320 F CA -0.690 57.079 58.000 -0.386 0.000 0.921 320 F CB 1.192 39.930 39.000 -0.436 0.000 1.209 320 F HN 0.121 nan 8.300 nan 0.000 0.462 321 V N 6.176 125.229 119.914 -1.436 0.000 2.686 321 V HA 0.419 4.559 4.120 0.032 0.000 0.306 321 V C -1.409 173.926 176.094 -1.266 0.000 1.065 321 V CA -0.857 60.843 62.300 -1.000 0.000 0.894 321 V CB 1.715 33.219 31.823 -0.531 0.000 1.004 321 V HN 0.700 nan 8.190 nan 0.000 0.424 322 F N 3.190 122.643 119.950 -0.828 0.000 2.520 322 F HA 0.833 5.379 4.527 0.031 0.000 0.322 322 F C -0.103 175.504 175.800 -0.322 0.000 1.103 322 F CA 0.143 57.834 58.000 -0.516 0.000 0.926 322 F CB 2.162 41.085 39.000 -0.128 0.000 1.154 322 F HN 0.517 nan 8.300 nan 0.000 0.453 323 T N 3.504 117.422 114.554 -1.059 0.000 2.912 323 T HA 0.455 4.825 4.350 0.032 0.000 0.299 323 T C -1.329 172.728 174.700 -1.071 0.000 1.052 323 T CA -0.848 60.752 62.100 -0.834 0.000 0.996 323 T CB 1.651 70.236 68.868 -0.472 0.000 1.070 323 T HN 0.550 nan 8.240 nan 0.000 0.465 324 S N 1.499 116.680 115.700 -0.864 0.000 2.502 324 S HA 0.830 5.320 4.470 0.032 0.000 0.304 324 S C -1.603 172.531 174.600 -0.777 0.000 1.097 324 S CA -0.618 57.201 58.200 -0.636 0.000 1.045 324 S CB 0.219 63.263 63.200 -0.261 0.000 1.019 324 S HN 0.489 nan 8.310 nan 0.000 0.481 325 F N 2.047 121.644 119.950 -0.587 0.000 2.576 325 F HA 0.812 5.358 4.527 0.031 0.000 0.313 325 F C 0.253 175.916 175.800 -0.228 0.000 1.078 325 F CA -0.598 57.091 58.000 -0.520 0.000 0.921 325 F CB 2.322 40.666 39.000 -1.093 0.000 1.232 325 F HN 0.715 nan 8.300 nan 0.000 0.459 326 A N 2.546 125.525 122.820 0.264 0.000 2.515 326 A HA 0.621 4.961 4.320 0.032 0.000 0.298 326 A C -1.058 176.679 177.584 0.255 0.000 1.059 326 A CA -0.954 51.245 52.037 0.270 0.000 0.698 326 A CB 1.578 20.646 19.000 0.113 0.000 1.289 326 A HN 0.742 nan 8.150 nan 0.000 0.404 327 K N 1.308 121.731 120.400 0.039 0.000 2.319 327 K HA 0.324 4.664 4.320 0.032 0.000 0.265 327 K C -0.261 176.239 176.600 -0.167 0.000 1.000 327 K CA 0.462 56.534 56.287 -0.357 0.000 0.943 327 K CB 0.174 32.446 32.500 -0.381 0.000 0.950 327 K HN 0.764 nan 8.250 nan 0.000 0.485 328 K N 0.000 120.278 120.400 -0.203 0.000 2.780 328 K HA 0.000 4.339 4.320 0.032 0.000 0.191 328 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 328 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543