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 2bfy_1_A DATA FIRST_RESID 86 DATA SEQUENCE RKFTIDDFDI VRPLGKGKFG NVYLAREKQN KFIMALKVLF KSQLEKEGVE DATA SEQUENCE HQLRREIEIQ SHLRHPNILR MYNYFHDRKR IYLMLEFAPR GELYKELQKH DATA SEQUENCE GRFDEQRSAT FMEELADALH YCHERKVIHR DIKPENLLMG YKGELKIADF DATA SEQUENCE GWSVHAPSLR RRXMCGTLDY LPPEMIEGKT HDEKVDLWCA GVLCYEFLVG DATA SEQUENCE MPPFDSPSHT ETHRRIVNVD LKFPPFLSDG SKDLISKLLR YHPPQRLPLK DATA SEQUENCE GVMEHPWVKA NSRRVLPPVY QS 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 86 R HA 0.000 nan 4.340 nan 0.000 0.208 86 R C 0.000 176.174 176.300 -0.210 0.000 0.893 86 R CA 0.000 56.011 56.100 -0.149 0.000 0.921 86 R CB 0.000 30.193 30.300 -0.179 0.000 0.687 87 K N 1.850 122.152 120.400 -0.165 0.000 2.419 87 K HA 0.455 4.702 4.320 -0.121 0.000 0.246 87 K C -0.532 175.887 176.600 -0.302 0.000 1.037 87 K CA -0.719 55.474 56.287 -0.157 0.000 0.982 87 K CB 0.572 33.098 32.500 0.042 0.000 1.283 87 K HN 0.203 nan 8.250 nan 0.000 0.500 88 F N 0.918 120.762 119.950 -0.176 0.000 2.380 88 F HA 0.234 4.690 4.527 -0.117 0.000 0.325 88 F C 1.010 176.324 175.800 -0.811 0.000 1.136 88 F CA 0.026 57.759 58.000 -0.444 0.000 1.171 88 F CB 1.326 40.083 39.000 -0.405 0.000 1.230 88 F HN 0.604 nan 8.300 nan 0.000 0.554 89 T N -1.211 112.962 114.554 -0.634 0.000 2.883 89 T HA 0.389 4.666 4.350 -0.121 0.000 0.301 89 T C 0.857 175.303 174.700 -0.424 0.000 1.158 89 T CA -0.809 60.938 62.100 -0.589 0.000 1.007 89 T CB 1.077 69.807 68.868 -0.230 0.000 1.186 89 T HN 0.646 nan 8.240 nan 0.000 0.499 90 I N -1.240 119.214 120.570 -0.194 0.000 2.530 90 I HA -0.045 4.053 4.170 -0.121 0.000 0.257 90 I C 1.657 177.847 176.117 0.121 0.000 1.179 90 I CA 1.819 63.125 61.300 0.009 0.000 1.440 90 I CB -0.549 37.369 38.000 -0.136 0.000 1.087 90 I HN 0.668 nan 8.210 nan 0.000 0.440 91 D N 1.579 121.981 120.400 0.002 0.000 2.348 91 D HA -0.160 4.407 4.640 -0.121 0.000 0.216 91 D C 1.452 177.718 176.300 -0.056 0.000 0.970 91 D CA 0.786 54.777 54.000 -0.016 0.000 0.889 91 D CB -0.126 40.644 40.800 -0.050 0.000 0.912 91 D HN 0.342 nan 8.370 nan 0.000 0.524 92 D N -0.991 119.342 120.400 -0.111 0.000 2.349 92 D HA 0.039 4.607 4.640 -0.121 0.000 0.224 92 D C -0.398 175.534 176.300 -0.613 0.000 1.029 92 D CA 0.387 54.163 54.000 -0.374 0.000 0.879 92 D CB 0.124 40.630 40.800 -0.489 0.000 0.906 92 D HN 0.220 nan 8.370 nan 0.000 0.528 93 F N 0.144 120.079 119.950 -0.025 0.000 2.588 93 F HA 0.343 4.802 4.527 -0.113 0.000 0.314 93 F C 0.197 175.991 175.800 -0.011 0.000 1.069 93 F CA -1.221 56.779 58.000 0.001 0.000 0.931 93 F CB 1.488 40.504 39.000 0.027 0.000 1.260 93 F HN -0.398 nan 8.300 nan 0.000 0.465 94 D N 2.541 123.051 120.400 0.184 0.000 2.381 94 D HA 0.374 4.942 4.640 -0.121 0.000 0.235 94 D C -0.266 176.092 176.300 0.097 0.000 1.068 94 D CA -0.066 53.992 54.000 0.096 0.000 0.832 94 D CB 1.880 42.709 40.800 0.048 0.000 1.101 94 D HN 0.334 nan 8.370 nan 0.000 0.515 95 I N 2.754 123.362 120.570 0.064 0.000 2.436 95 I HA -0.025 4.072 4.170 -0.121 0.000 0.289 95 I C 1.671 177.810 176.117 0.037 0.000 1.083 95 I CA -0.366 60.956 61.300 0.038 0.000 1.372 95 I CB 1.269 39.252 38.000 -0.028 0.000 1.408 95 I HN 0.167 nan 8.210 nan 0.000 0.516 96 V N 6.565 126.499 119.914 0.035 0.000 2.256 96 V HA 0.071 4.119 4.120 -0.121 0.000 0.240 96 V C 0.982 177.103 176.094 0.044 0.000 1.036 96 V CA 1.200 63.512 62.300 0.019 0.000 1.008 96 V CB -0.341 31.468 31.823 -0.024 0.000 0.648 96 V HN 0.755 nan 8.190 nan 0.000 0.453 97 R N -1.353 119.190 120.500 0.072 0.000 2.728 97 R HA 0.360 4.628 4.340 -0.121 0.000 0.274 97 R C -3.062 173.337 176.300 0.166 0.000 1.032 97 R CA -1.528 54.638 56.100 0.110 0.000 0.866 97 R CB 1.867 32.201 30.300 0.058 0.000 1.263 97 R HN 0.069 nan 8.270 nan 0.000 0.475 98 P HA 0.228 nan 4.420 nan 0.000 0.277 98 P C -0.029 177.234 177.300 -0.062 0.000 1.240 98 P CA -0.246 62.841 63.100 -0.022 0.000 0.798 98 P CB 0.696 32.360 31.700 -0.059 0.000 0.979 99 L N 0.608 121.751 121.223 -0.134 0.000 2.609 99 L HA 0.430 4.697 4.340 -0.121 0.000 0.230 99 L C 1.067 177.909 176.870 -0.047 0.000 1.087 99 L CA 0.405 55.225 54.840 -0.033 0.000 0.874 99 L CB -0.051 42.024 42.059 0.027 0.000 1.114 99 L HN 0.668 nan 8.230 nan 0.000 0.488 100 G N 0.020 108.743 108.800 -0.129 0.000 2.359 100 G HA2 -0.023 3.865 3.960 -0.121 0.000 0.303 100 G HA3 -0.023 3.865 3.960 -0.121 0.000 0.303 100 G C -1.439 173.391 174.900 -0.117 0.000 1.293 100 G CA -0.946 44.101 45.100 -0.087 0.000 0.964 100 G HN -0.136 nan 8.290 nan 0.000 0.531 101 K N 0.026 120.387 120.400 -0.065 0.000 2.205 101 K HA 0.567 4.814 4.320 -0.121 0.000 0.279 101 K C 0.669 177.246 176.600 -0.039 0.000 1.027 101 K CA 0.249 56.500 56.287 -0.060 0.000 0.932 101 K CB 1.628 34.101 32.500 -0.045 0.000 1.032 101 K HN 0.822 nan 8.250 nan 0.000 0.466 102 G N 1.458 110.237 108.800 -0.035 0.000 3.107 102 G HA2 0.216 4.104 3.960 -0.121 0.000 0.232 102 G HA3 0.216 4.104 3.960 -0.121 0.000 0.232 102 G C -0.862 174.036 174.900 -0.004 0.000 1.339 102 G CA -0.457 44.638 45.100 -0.008 0.000 1.033 102 G HN 0.259 nan 8.290 nan 0.000 0.567 103 K N 0.416 120.841 120.400 0.041 0.000 2.292 103 K HA 0.248 4.495 4.320 -0.121 0.000 0.290 103 K C -0.541 176.211 176.600 0.255 0.000 1.083 103 K CA -0.332 56.019 56.287 0.106 0.000 0.918 103 K CB -0.477 32.119 32.500 0.159 0.000 1.089 103 K HN 0.417 nan 8.250 nan 0.000 0.473 104 F N 0.368 120.297 119.950 -0.035 0.000 2.988 104 F HA -0.284 4.232 4.527 -0.018 0.000 0.287 104 F C 0.763 176.559 175.800 -0.007 0.000 0.781 104 F CA 1.156 59.142 58.000 -0.024 0.000 1.221 104 F CB -1.522 37.451 39.000 -0.045 0.000 1.392 104 F HN 0.665 nan 8.300 nan 0.000 0.425 105 G N -0.416 108.443 108.800 0.097 0.000 2.442 105 G HA2 0.396 4.283 3.960 -0.121 0.000 0.296 105 G HA3 0.396 4.283 3.960 -0.121 0.000 0.296 105 G C -1.330 173.584 174.900 0.024 0.000 1.564 105 G CA -1.093 44.053 45.100 0.076 0.000 0.828 105 G HN 0.004 nan 8.290 nan 0.000 0.571 106 N N -0.743 117.977 118.700 0.033 0.000 2.513 106 N HA 0.517 5.185 4.740 -0.121 0.000 0.274 106 N C -0.304 175.089 175.510 -0.194 0.000 1.189 106 N CA -0.137 52.845 53.050 -0.113 0.000 0.975 106 N CB 2.162 40.566 38.487 -0.139 0.000 1.157 106 N HN 0.292 nan 8.380 nan 0.000 0.465 107 V N 2.217 121.912 119.914 -0.364 0.000 2.555 107 V HA 0.428 4.475 4.120 -0.121 0.000 0.302 107 V C -1.031 174.768 176.094 -0.491 0.000 1.038 107 V CA -0.627 61.529 62.300 -0.239 0.000 0.887 107 V CB 0.768 32.541 31.823 -0.082 0.000 0.991 107 V HN 0.491 nan 8.190 nan 0.000 0.434 108 Y N 3.204 123.508 120.300 0.008 0.000 2.499 108 Y HA 0.638 5.125 4.550 -0.104 0.000 0.347 108 Y C -0.233 175.641 175.900 -0.044 0.000 0.987 108 Y CA -1.002 57.094 58.100 -0.006 0.000 1.044 108 Y CB 1.894 40.353 38.460 -0.001 0.000 1.245 108 Y HN 0.542 nan 8.280 nan 0.000 0.461 109 L N 2.852 124.105 121.223 0.051 0.000 2.331 109 L HA 0.790 5.057 4.340 -0.121 0.000 0.278 109 L C -0.354 176.490 176.870 -0.044 0.000 1.106 109 L CA 0.139 54.898 54.840 -0.136 0.000 0.824 109 L CB 0.046 41.938 42.059 -0.278 0.000 1.142 109 L HN 0.758 nan 8.230 nan 0.000 0.443 110 A N 5.594 128.378 122.820 -0.059 0.000 2.566 110 A HA 0.805 5.053 4.320 -0.121 0.000 0.292 110 A C -1.107 176.507 177.584 0.049 0.000 1.112 110 A CA -0.835 51.224 52.037 0.036 0.000 0.707 110 A CB 1.334 20.388 19.000 0.089 0.000 1.302 110 A HN 0.693 nan 8.150 nan 0.000 0.409 111 R N 0.757 121.328 120.500 0.119 0.000 2.476 111 R HA 0.434 4.702 4.340 -0.121 0.000 0.305 111 R C -0.856 175.539 176.300 0.159 0.000 0.965 111 R CA -0.375 55.782 56.100 0.094 0.000 0.867 111 R CB 1.301 31.616 30.300 0.025 0.000 1.176 111 R HN 0.895 nan 8.270 nan 0.000 0.447 112 E N 4.339 124.628 120.200 0.149 0.000 2.257 112 E HA 0.051 4.329 4.350 -0.121 0.000 0.278 112 E C -0.096 176.444 176.600 -0.100 0.000 1.049 112 E CA -0.053 56.282 56.400 -0.109 0.000 0.876 112 E CB 1.233 30.896 29.700 -0.062 0.000 1.035 112 E HN 0.499 nan 8.360 nan 0.000 0.419 113 K N 3.113 123.406 120.400 -0.178 0.000 2.001 113 K HA -0.317 3.931 4.320 -0.121 0.000 0.214 113 K C 1.904 178.455 176.600 -0.082 0.000 1.050 113 K CA 2.167 58.389 56.287 -0.107 0.000 0.934 113 K CB -0.163 32.262 32.500 -0.125 0.000 0.718 113 K HN 0.740 nan 8.250 nan 0.000 0.443 114 Q N 0.837 120.573 119.800 -0.107 0.000 2.197 114 Q HA -0.184 4.083 4.340 -0.121 0.000 0.207 114 Q C 0.765 176.735 176.000 -0.051 0.000 0.984 114 Q CA 1.841 57.594 55.803 -0.084 0.000 0.869 114 Q CB 0.027 28.700 28.738 -0.108 0.000 0.906 114 Q HN 0.408 nan 8.270 nan 0.000 0.426 115 N N -1.123 117.560 118.700 -0.029 0.000 2.197 115 N HA 0.117 4.785 4.740 -0.121 0.000 0.201 115 N C -0.792 174.754 175.510 0.060 0.000 1.148 115 N CA -0.111 52.940 53.050 0.001 0.000 0.883 115 N CB 0.649 39.120 38.487 -0.026 0.000 1.012 115 N HN 0.023 nan 8.380 nan 0.000 0.507 116 K N 0.823 121.252 120.400 0.049 0.000 3.077 116 K HA -0.220 4.028 4.320 -0.121 0.000 0.264 116 K C -1.038 175.633 176.600 0.118 0.000 1.008 116 K CA 0.415 56.735 56.287 0.056 0.000 0.740 116 K CB -1.602 30.918 32.500 0.034 0.000 1.273 116 K HN 0.243 nan 8.250 nan 0.000 0.477 117 F N 1.243 121.171 119.950 -0.037 0.000 2.404 117 F HA 0.391 4.846 4.527 -0.120 0.000 0.354 117 F C 0.450 176.248 175.800 -0.003 0.000 1.122 117 F CA -1.196 56.782 58.000 -0.037 0.000 1.080 117 F CB 0.667 39.612 39.000 -0.091 0.000 1.131 117 F HN -0.029 nan 8.300 nan 0.000 0.471 118 I N 8.293 128.562 120.570 -0.502 0.000 2.471 118 I HA 0.233 4.330 4.170 -0.121 0.000 0.286 118 I C 0.123 175.966 176.117 -0.457 0.000 1.079 118 I CA 0.029 61.101 61.300 -0.379 0.000 1.398 118 I CB 0.646 38.475 38.000 -0.285 0.000 1.403 118 I HN 0.711 nan 8.210 nan 0.000 0.530 119 M N 5.293 124.802 119.600 -0.152 0.000 2.843 119 M HA 0.858 5.265 4.480 -0.121 0.000 0.273 119 M C -1.473 174.867 176.300 0.067 0.000 1.286 119 M CA -0.900 54.446 55.300 0.078 0.000 0.807 119 M CB 2.090 34.864 32.600 0.290 0.000 1.684 119 M HN 0.377 nan 8.290 nan 0.000 0.458 120 A N 1.270 124.198 122.820 0.179 0.000 2.312 120 A HA 0.871 5.119 4.320 -0.121 0.000 0.328 120 A C -1.178 176.465 177.584 0.099 0.000 1.158 120 A CA -0.756 51.356 52.037 0.124 0.000 0.821 120 A CB 1.045 20.159 19.000 0.190 0.000 1.170 120 A HN 0.821 nan 8.150 nan 0.000 0.490 121 L N 2.063 123.333 121.223 0.078 0.000 2.343 121 L HA 0.409 4.677 4.340 -0.121 0.000 0.278 121 L C -0.023 176.906 176.870 0.098 0.000 0.996 121 L CA -0.409 54.458 54.840 0.044 0.000 0.831 121 L CB 1.760 43.810 42.059 -0.015 0.000 1.232 121 L HN 0.794 nan 8.230 nan 0.000 0.413 122 K N 3.316 123.736 120.400 0.032 0.000 2.211 122 K HA 0.535 4.783 4.320 -0.121 0.000 0.275 122 K C -1.183 175.376 176.600 -0.067 0.000 1.024 122 K CA -0.501 55.791 56.287 0.008 0.000 0.887 122 K CB 1.475 33.966 32.500 -0.015 0.000 1.084 122 K HN 0.317 nan 8.250 nan 0.000 0.463 123 V N 6.613 126.490 119.914 -0.063 0.000 2.384 123 V HA 0.374 4.422 4.120 -0.121 0.000 0.287 123 V C -0.283 175.621 176.094 -0.316 0.000 1.020 123 V CA -0.831 61.286 62.300 -0.304 0.000 0.850 123 V CB 1.101 32.784 31.823 -0.234 0.000 0.987 123 V HN 0.680 nan 8.190 nan 0.000 0.436 124 L N 4.473 125.438 121.223 -0.430 0.000 2.346 124 L HA 0.624 4.892 4.340 -0.121 0.000 0.274 124 L C -0.874 175.752 176.870 -0.407 0.000 1.007 124 L CA -0.477 54.206 54.840 -0.261 0.000 0.818 124 L CB 1.994 43.954 42.059 -0.165 0.000 1.284 124 L HN 0.417 nan 8.230 nan 0.000 0.424 125 F N 1.653 121.555 119.950 -0.081 0.000 2.411 125 F HA 0.282 4.727 4.527 -0.137 0.000 0.355 125 F C 1.435 177.206 175.800 -0.049 0.000 1.117 125 F CA -0.325 57.637 58.000 -0.064 0.000 1.139 125 F CB 1.222 40.206 39.000 -0.027 0.000 1.120 125 F HN 0.446 nan 8.300 nan 0.000 0.493 126 K N 0.972 121.418 120.400 0.076 0.000 2.113 126 K HA -0.186 4.062 4.320 -0.121 0.000 0.208 126 K C 2.121 178.757 176.600 0.060 0.000 1.047 126 K CA 1.857 58.168 56.287 0.040 0.000 0.928 126 K CB -0.138 32.388 32.500 0.043 0.000 0.716 126 K HN 0.704 nan 8.250 nan 0.000 0.446 127 S N 0.596 116.358 115.700 0.104 0.000 2.387 127 S HA -0.176 4.222 4.470 -0.121 0.000 0.226 127 S C 2.134 176.772 174.600 0.063 0.000 1.026 127 S CA 0.903 59.145 58.200 0.069 0.000 0.972 127 S CB -0.117 63.121 63.200 0.064 0.000 0.814 127 S HN 0.174 nan 8.310 nan 0.000 0.477 128 Q N 1.485 121.346 119.800 0.102 0.000 2.079 128 Q HA 0.096 4.363 4.340 -0.121 0.000 0.200 128 Q C 2.028 178.089 176.000 0.102 0.000 0.974 128 Q CA 1.553 57.416 55.803 0.101 0.000 0.840 128 Q CB -0.693 28.135 28.738 0.149 0.000 0.898 128 Q HN 0.662 nan 8.270 nan 0.000 0.430 129 L N 0.073 121.341 121.223 0.076 0.000 1.970 129 L HA -0.212 4.055 4.340 -0.121 0.000 0.212 129 L C 2.550 179.397 176.870 -0.037 0.000 1.071 129 L CA 2.021 56.855 54.840 -0.010 0.000 0.751 129 L CB -0.712 41.297 42.059 -0.084 0.000 0.889 129 L HN 0.391 nan 8.230 nan 0.000 0.432 130 E N 0.717 120.899 120.200 -0.031 0.000 2.085 130 E HA -0.251 4.026 4.350 -0.121 0.000 0.194 130 E C 1.969 178.564 176.600 -0.007 0.000 0.994 130 E CA 1.433 57.812 56.400 -0.035 0.000 0.801 130 E CB 0.104 29.791 29.700 -0.022 0.000 0.743 130 E HN 0.394 nan 8.360 nan 0.000 0.453 131 K N -0.102 120.307 120.400 0.015 0.000 2.486 131 K HA -0.035 4.212 4.320 -0.121 0.000 0.194 131 K C 1.158 177.780 176.600 0.038 0.000 1.033 131 K CA 0.671 56.972 56.287 0.024 0.000 1.004 131 K CB 0.205 32.720 32.500 0.025 0.000 0.798 131 K HN 0.191 nan 8.250 nan 0.000 0.495 132 E N -0.156 120.075 120.200 0.051 0.000 2.526 132 E HA 0.065 4.342 4.350 -0.121 0.000 0.208 132 E C 0.326 176.953 176.600 0.045 0.000 0.997 132 E CA -0.080 56.373 56.400 0.088 0.000 0.961 132 E CB 0.911 30.740 29.700 0.216 0.000 1.030 132 E HN 0.372 nan 8.360 nan 0.000 0.483 133 G N 2.056 110.856 108.800 0.001 0.000 2.283 133 G HA2 -0.295 3.593 3.960 -0.121 0.000 0.280 133 G HA3 -0.295 3.593 3.960 -0.121 0.000 0.280 133 G C 0.741 175.596 174.900 -0.075 0.000 1.029 133 G CA 0.637 45.725 45.100 -0.019 0.000 0.840 133 G HN 0.359 nan 8.290 nan 0.000 0.505 134 V N -3.000 116.813 119.914 -0.168 0.000 3.121 134 V HA 0.521 4.569 4.120 -0.121 0.000 0.344 134 V C 1.454 177.363 176.094 -0.308 0.000 1.390 134 V CA 1.059 63.172 62.300 -0.313 0.000 1.177 134 V CB 0.540 31.952 31.823 -0.686 0.000 1.163 134 V HN 0.458 nan 8.190 nan 0.000 0.484 135 E N 0.745 120.792 120.200 -0.253 0.000 2.015 135 E HA -0.216 4.062 4.350 -0.121 0.000 0.191 135 E C 1.471 177.849 176.600 -0.370 0.000 0.991 135 E CA 1.380 57.578 56.400 -0.338 0.000 0.802 135 E CB -0.117 29.334 29.700 -0.416 0.000 0.759 135 E HN 0.785 nan 8.360 nan 0.000 0.447 136 H N -0.109 118.893 119.070 -0.114 0.000 2.612 136 H HA 0.050 4.534 4.556 -0.120 0.000 0.285 136 H C 1.203 176.461 175.328 -0.117 0.000 1.066 136 H CA 0.546 56.536 56.048 -0.096 0.000 1.180 136 H CB 0.452 30.176 29.762 -0.065 0.000 1.312 136 H HN 0.393 nan 8.280 nan 0.000 0.606 137 Q N -0.046 119.684 119.800 -0.117 0.000 2.580 137 Q HA 0.013 4.281 4.340 -0.121 0.000 0.239 137 Q C 1.877 177.753 176.000 -0.208 0.000 0.873 137 Q CA -0.096 55.604 55.803 -0.172 0.000 0.951 137 Q CB 0.353 28.936 28.738 -0.259 0.000 1.172 137 Q HN 0.295 nan 8.270 nan 0.000 0.616 138 L N 1.296 122.364 121.223 -0.260 0.000 2.141 138 L HA -0.042 4.225 4.340 -0.121 0.000 0.209 138 L C 2.073 178.819 176.870 -0.207 0.000 1.094 138 L CA 1.527 56.214 54.840 -0.254 0.000 0.763 138 L CB -0.134 41.751 42.059 -0.291 0.000 0.908 138 L HN 0.089 nan 8.230 nan 0.000 0.437 139 R N -0.675 119.714 120.500 -0.184 0.000 2.081 139 R HA -0.163 4.105 4.340 -0.121 0.000 0.235 139 R C 2.428 178.668 176.300 -0.101 0.000 1.131 139 R CA 1.607 57.617 56.100 -0.151 0.000 0.960 139 R CB -0.508 29.729 30.300 -0.106 0.000 0.856 139 R HN 0.388 nan 8.270 nan 0.000 0.436 140 R N 1.397 121.856 120.500 -0.069 0.000 2.075 140 R HA -0.161 4.106 4.340 -0.121 0.000 0.232 140 R C 2.125 178.404 176.300 -0.036 0.000 1.126 140 R CA 1.722 57.806 56.100 -0.026 0.000 0.963 140 R CB -0.072 30.225 30.300 -0.006 0.000 0.858 140 R HN 0.252 nan 8.270 nan 0.000 0.435 141 E N 0.381 120.539 120.200 -0.070 0.000 2.110 141 E HA -0.194 4.083 4.350 -0.121 0.000 0.193 141 E C 1.887 178.434 176.600 -0.087 0.000 0.988 141 E CA 1.509 57.880 56.400 -0.048 0.000 0.804 141 E CB -0.055 29.604 29.700 -0.069 0.000 0.745 141 E HN 0.466 nan 8.360 nan 0.000 0.458 142 I N 0.505 120.987 120.570 -0.146 0.000 2.286 142 I HA -0.179 3.918 4.170 -0.121 0.000 0.245 142 I C 2.534 178.555 176.117 -0.160 0.000 1.104 142 I CA 1.098 62.270 61.300 -0.214 0.000 1.397 142 I CB -0.243 37.531 38.000 -0.378 0.000 1.072 142 I HN 0.148 nan 8.210 nan 0.000 0.417 143 E N 1.758 121.904 120.200 -0.089 0.000 2.118 143 E HA -0.214 4.064 4.350 -0.121 0.000 0.195 143 E C 1.978 178.640 176.600 0.103 0.000 0.992 143 E CA 1.719 58.138 56.400 0.033 0.000 0.804 143 E CB -0.162 29.575 29.700 0.061 0.000 0.741 143 E HN 0.482 nan 8.360 nan 0.000 0.458 144 I N -0.210 120.365 120.570 0.007 0.000 2.296 144 I HA -0.148 3.950 4.170 -0.121 0.000 0.242 144 I C 2.718 178.716 176.117 -0.198 0.000 1.087 144 I CA 1.002 62.281 61.300 -0.035 0.000 1.393 144 I CB -0.321 37.656 38.000 -0.038 0.000 1.093 144 I HN 0.201 nan 8.210 nan 0.000 0.421 145 Q N 0.991 120.591 119.800 -0.334 0.000 2.181 145 Q HA -0.217 4.050 4.340 -0.121 0.000 0.205 145 Q C 2.168 178.018 176.000 -0.250 0.000 0.980 145 Q CA 2.176 57.701 55.803 -0.464 0.000 0.862 145 Q CB -0.011 28.524 28.738 -0.337 0.000 0.905 145 Q HN 0.566 nan 8.270 nan 0.000 0.429 146 S N -0.997 114.583 115.700 -0.199 0.000 2.507 146 S HA -0.118 4.279 4.470 -0.121 0.000 0.235 146 S C 1.057 175.496 174.600 -0.268 0.000 0.988 146 S CA 0.698 58.779 58.200 -0.200 0.000 0.944 146 S CB -0.154 62.951 63.200 -0.158 0.000 0.762 146 S HN 0.489 nan 8.310 nan 0.000 0.526 147 H N -0.122 118.938 119.070 -0.017 0.000 2.594 147 H HA 0.427 4.911 4.556 -0.120 0.000 0.279 147 H C -0.740 174.618 175.328 0.049 0.000 1.042 147 H CA -0.423 55.634 56.048 0.014 0.000 1.177 147 H CB 0.268 30.027 29.762 -0.005 0.000 1.524 147 H HN 0.295 nan 8.280 nan 0.000 0.537 148 L N 1.574 122.863 121.223 0.110 0.000 2.282 148 L HA 0.319 4.587 4.340 -0.121 0.000 0.288 148 L C 0.376 177.313 176.870 0.112 0.000 1.033 148 L CA -0.267 54.691 54.840 0.197 0.000 0.807 148 L CB 1.303 43.397 42.059 0.057 0.000 1.209 148 L HN -0.018 nan 8.230 nan 0.000 0.423 149 R N 2.746 123.328 120.500 0.137 0.000 2.407 149 R HA 0.498 4.765 4.340 -0.121 0.000 0.298 149 R C -1.169 174.986 176.300 -0.242 0.000 1.166 149 R CA -0.653 55.451 56.100 0.007 0.000 1.006 149 R CB 1.289 31.653 30.300 0.107 0.000 1.145 149 R HN 0.636 nan 8.270 nan 0.000 0.538 150 H N 1.455 120.307 119.070 -0.363 0.000 2.996 150 H HA 0.273 4.757 4.556 -0.121 0.000 0.368 150 H C -2.163 173.074 175.328 -0.153 0.000 1.185 150 H CA -1.815 53.984 56.048 -0.414 0.000 1.160 150 H CB 2.510 31.825 29.762 -0.745 0.000 1.820 150 H HN 0.138 nan 8.280 nan 0.000 0.547 151 P HA -0.066 nan 4.420 nan 0.000 0.222 151 P C 0.064 177.417 177.300 0.088 0.000 1.147 151 P CA 1.019 64.056 63.100 -0.105 0.000 0.790 151 P CB 0.322 31.916 31.700 -0.176 0.000 0.780 152 N N -0.768 118.146 118.700 0.356 0.000 2.275 152 N HA 0.195 4.862 4.740 -0.121 0.000 0.236 152 N C -0.089 175.542 175.510 0.202 0.000 1.154 152 N CA 0.095 53.311 53.050 0.276 0.000 0.866 152 N CB 0.974 39.629 38.487 0.279 0.000 1.093 152 N HN 0.234 nan 8.380 nan 0.000 0.515 153 I N 1.329 122.017 120.570 0.198 0.000 2.466 153 I HA 0.201 4.298 4.170 -0.121 0.000 0.289 153 I C -0.342 175.857 176.117 0.137 0.000 1.026 153 I CA -0.959 60.452 61.300 0.185 0.000 1.078 153 I CB 2.413 40.519 38.000 0.177 0.000 1.249 153 I HN -0.199 nan 8.210 nan 0.000 0.429 154 L N 6.450 127.765 121.223 0.153 0.000 2.559 154 L HA 0.072 4.340 4.340 -0.121 0.000 0.274 154 L C 0.495 177.369 176.870 0.007 0.000 1.205 154 L CA 0.452 55.341 54.840 0.082 0.000 0.907 154 L CB 0.065 42.185 42.059 0.102 0.000 1.153 154 L HN 0.503 nan 8.230 nan 0.000 0.490 155 R N 4.969 125.411 120.500 -0.098 0.000 2.490 155 R HA 0.383 4.650 4.340 -0.121 0.000 0.280 155 R C -0.566 175.496 176.300 -0.396 0.000 1.077 155 R CA 0.043 56.004 56.100 -0.232 0.000 1.065 155 R CB 0.556 30.682 30.300 -0.290 0.000 1.003 155 R HN 0.732 nan 8.270 nan 0.000 0.470 156 M N 5.860 125.299 119.600 -0.269 0.000 2.066 156 M HA 0.204 4.611 4.480 -0.121 0.000 0.340 156 M C -0.620 175.589 176.300 -0.152 0.000 1.053 156 M CA -0.295 54.886 55.300 -0.198 0.000 0.983 156 M CB 0.883 33.446 32.600 -0.061 0.000 1.520 156 M HN 0.833 nan 8.290 nan 0.000 0.428 157 Y N 2.744 123.087 120.300 0.072 0.000 2.220 157 Y HA 0.074 4.552 4.550 -0.119 0.000 0.291 157 Y C 1.363 177.263 175.900 -0.000 0.000 1.129 157 Y CA 0.436 58.558 58.100 0.036 0.000 1.161 157 Y CB 0.276 38.762 38.460 0.043 0.000 0.997 157 Y HN 0.688 nan 8.280 nan 0.000 0.522 158 N N -2.014 116.784 118.700 0.164 0.000 3.405 158 N HA 0.118 4.786 4.740 -0.121 0.000 0.292 158 N C -2.133 173.466 175.510 0.148 0.000 1.456 158 N CA -0.511 52.555 53.050 0.028 0.000 0.861 158 N CB 0.933 39.425 38.487 0.009 0.000 1.643 158 N HN 0.008 nan 8.380 nan 0.000 0.474 159 Y N -0.821 119.585 120.300 0.176 0.000 2.624 159 Y HA 0.752 5.231 4.550 -0.118 0.000 0.334 159 Y C -1.070 175.025 175.900 0.325 0.000 1.155 159 Y CA -1.233 56.947 58.100 0.134 0.000 1.046 159 Y CB 0.678 39.143 38.460 0.009 0.000 1.316 159 Y HN 0.469 nan 8.280 nan 0.000 0.457 160 F N -1.113 119.083 119.950 0.411 0.000 2.789 160 F HA 0.892 5.351 4.527 -0.113 0.000 0.319 160 F C -1.213 174.896 175.800 0.514 0.000 1.168 160 F CA -1.197 57.046 58.000 0.405 0.000 0.934 160 F CB 1.708 40.894 39.000 0.311 0.000 1.375 160 F HN 0.924 nan 8.300 nan 0.000 0.480 161 H N -1.834 117.518 119.070 0.470 0.000 3.017 161 H HA 0.772 5.255 4.556 -0.122 0.000 0.346 161 H C -2.078 173.479 175.328 0.382 0.000 1.286 161 H CA -0.864 55.393 56.048 0.348 0.000 1.120 161 H CB 2.415 32.275 29.762 0.164 0.000 1.860 161 H HN 0.795 nan 8.280 nan 0.000 0.542 162 D N -0.459 120.051 120.400 0.184 0.000 2.846 162 D HA 0.267 4.834 4.640 -0.121 0.000 0.273 162 D C 0.891 177.202 176.300 0.018 0.000 1.145 162 D CA -1.088 52.941 54.000 0.049 0.000 1.091 162 D CB 0.747 41.669 40.800 0.202 0.000 1.364 162 D HN 0.602 nan 8.370 nan 0.000 0.613 163 R N -0.690 119.834 120.500 0.040 0.000 2.096 163 R HA -0.064 4.204 4.340 -0.121 0.000 0.240 163 R C 1.222 177.572 176.300 0.082 0.000 1.139 163 R CA 1.304 57.436 56.100 0.054 0.000 0.952 163 R CB -0.184 30.150 30.300 0.057 0.000 0.854 163 R HN 0.324 nan 8.270 nan 0.000 0.436 164 K N -0.311 120.142 120.400 0.089 0.000 2.425 164 K HA 0.201 4.448 4.320 -0.121 0.000 0.201 164 K C 0.440 177.040 176.600 0.000 0.000 1.128 164 K CA 0.244 56.589 56.287 0.097 0.000 1.000 164 K CB 1.033 33.631 32.500 0.164 0.000 0.961 164 K HN 0.084 nan 8.250 nan 0.000 0.555 165 R N 0.194 120.639 120.500 -0.092 0.000 2.854 165 R HA 0.569 4.837 4.340 -0.121 0.000 0.271 165 R C -0.529 175.566 176.300 -0.341 0.000 0.994 165 R CA -0.677 55.178 56.100 -0.409 0.000 0.945 165 R CB 2.036 31.844 30.300 -0.819 0.000 1.194 165 R HN -0.124 nan 8.270 nan 0.000 0.476 166 I N 2.055 122.324 120.570 -0.502 0.000 2.433 166 I HA 0.354 4.452 4.170 -0.121 0.000 0.292 166 I C -1.180 174.565 176.117 -0.620 0.000 1.001 166 I CA -0.771 60.334 61.300 -0.326 0.000 1.119 166 I CB 1.307 39.173 38.000 -0.223 0.000 1.289 166 I HN 0.433 nan 8.210 nan 0.000 0.438 167 Y N 6.091 126.109 120.300 -0.470 0.000 2.350 167 Y HA 0.551 5.033 4.550 -0.114 0.000 0.338 167 Y C -0.403 175.208 175.900 -0.482 0.000 0.961 167 Y CA -0.753 56.967 58.100 -0.633 0.000 1.100 167 Y CB 1.540 39.210 38.460 -1.317 0.000 1.179 167 Y HN 0.250 nan 8.280 nan 0.000 0.454 168 L N 4.747 125.883 121.223 -0.145 0.000 2.296 168 L HA 0.541 4.809 4.340 -0.121 0.000 0.286 168 L C -0.567 176.305 176.870 0.003 0.000 1.023 168 L CA -0.735 54.082 54.840 -0.038 0.000 0.812 168 L CB 1.366 43.395 42.059 -0.050 0.000 1.223 168 L HN 0.620 nan 8.230 nan 0.000 0.421 169 M N 5.421 125.070 119.600 0.082 0.000 2.094 169 M HA 0.438 4.845 4.480 -0.121 0.000 0.348 169 M C -0.784 175.626 176.300 0.184 0.000 1.267 169 M CA 0.059 55.452 55.300 0.155 0.000 1.125 169 M CB 0.709 33.435 32.600 0.210 0.000 1.527 169 M HN 0.418 nan 8.290 nan 0.000 0.447 170 L N 1.400 122.716 121.223 0.155 0.000 2.323 170 L HA 0.496 4.763 4.340 -0.121 0.000 0.265 170 L C 0.256 177.189 176.870 0.106 0.000 1.012 170 L CA -0.932 53.910 54.840 0.004 0.000 0.820 170 L CB 1.899 43.975 42.059 0.029 0.000 1.334 170 L HN 0.557 nan 8.230 nan 0.000 0.427 171 E N 1.180 121.304 120.200 -0.126 0.000 2.414 171 E HA -0.021 4.257 4.350 -0.121 0.000 0.263 171 E C -1.253 175.500 176.600 0.255 0.000 1.000 171 E CA -0.315 56.177 56.400 0.154 0.000 0.914 171 E CB 0.640 30.356 29.700 0.027 0.000 0.948 171 E HN 0.329 nan 8.360 nan 0.000 0.444 172 F N 3.901 123.928 119.950 0.129 0.000 2.420 172 F HA 0.435 4.885 4.527 -0.127 0.000 0.352 172 F C -0.507 175.336 175.800 0.072 0.000 1.108 172 F CA -1.177 56.864 58.000 0.068 0.000 1.162 172 F CB 0.957 39.968 39.000 0.017 0.000 1.118 172 F HN 0.398 nan 8.300 nan 0.000 0.510 173 A N 8.742 131.350 122.820 -0.353 0.000 2.540 173 A HA 0.492 4.739 4.320 -0.121 0.000 0.340 173 A C -1.980 175.188 177.584 -0.692 0.000 1.424 173 A CA -1.465 50.354 52.037 -0.363 0.000 0.940 173 A CB -0.057 18.870 19.000 -0.122 0.000 1.149 173 A HN 0.635 nan 8.150 nan 0.000 0.505 174 P HA -0.198 nan 4.420 nan 0.000 0.217 174 P C 1.131 178.265 177.300 -0.276 0.000 1.151 174 P CA 1.316 63.974 63.100 -0.736 0.000 0.849 174 P CB 0.160 31.684 31.700 -0.292 0.000 0.787 175 R N -1.175 119.214 120.500 -0.184 0.000 2.320 175 R HA 0.273 4.541 4.340 -0.121 0.000 0.211 175 R C 1.293 177.552 176.300 -0.068 0.000 0.931 175 R CA 0.451 56.493 56.100 -0.096 0.000 1.071 175 R CB -0.388 29.866 30.300 -0.077 0.000 1.025 175 R HN 0.202 nan 8.270 nan 0.000 0.495 176 G N 1.731 110.482 108.800 -0.081 0.000 2.562 176 G HA2 -0.292 3.595 3.960 -0.121 0.000 0.250 176 G HA3 -0.292 3.595 3.960 -0.121 0.000 0.250 176 G C -0.653 174.236 174.900 -0.019 0.000 1.269 176 G CA -0.563 44.517 45.100 -0.033 0.000 0.919 176 G HN 0.280 nan 8.290 nan 0.000 0.574 177 E N 0.500 120.689 120.200 -0.019 0.000 2.366 177 E HA 0.198 4.476 4.350 -0.121 0.000 0.266 177 E C 1.543 178.116 176.600 -0.044 0.000 1.015 177 E CA 0.001 56.398 56.400 -0.005 0.000 0.906 177 E CB 1.573 31.254 29.700 -0.032 0.000 0.979 177 E HN 0.534 nan 8.360 nan 0.000 0.443 178 L N 4.706 125.944 121.223 0.025 0.000 2.093 178 L HA -0.238 4.030 4.340 -0.121 0.000 0.208 178 L C 2.392 179.328 176.870 0.110 0.000 1.085 178 L CA 1.261 56.127 54.840 0.044 0.000 0.755 178 L CB -0.282 41.756 42.059 -0.036 0.000 0.904 178 L HN 0.673 nan 8.230 nan 0.000 0.435 179 Y N -0.281 120.066 120.300 0.078 0.000 2.274 179 Y HA -0.200 4.281 4.550 -0.115 0.000 0.290 179 Y C 2.207 178.142 175.900 0.058 0.000 1.145 179 Y CA 1.347 59.491 58.100 0.074 0.000 1.203 179 Y CB -0.670 37.813 38.460 0.039 0.000 0.984 179 Y HN 0.029 nan 8.280 nan 0.000 0.533 180 K N 0.098 119.923 120.400 -0.958 0.000 2.097 180 K HA -0.201 4.047 4.320 -0.121 0.000 0.205 180 K C 2.039 178.477 176.600 -0.270 0.000 1.050 180 K CA 1.608 57.470 56.287 -0.709 0.000 0.938 180 K CB -0.127 32.016 32.500 -0.594 0.000 0.718 180 K HN 0.364 nan 8.250 nan 0.000 0.442 181 E N 1.256 121.392 120.200 -0.105 0.000 2.072 181 E HA -0.169 4.109 4.350 -0.121 0.000 0.191 181 E C 1.808 178.500 176.600 0.153 0.000 0.985 181 E CA 0.699 57.141 56.400 0.071 0.000 0.801 181 E CB -0.109 29.743 29.700 0.252 0.000 0.750 181 E HN 0.104 nan 8.360 nan 0.000 0.452 182 L N 0.906 122.195 121.223 0.110 0.000 2.056 182 L HA -0.122 4.145 4.340 -0.121 0.000 0.207 182 L C 2.365 179.145 176.870 -0.150 0.000 1.078 182 L CA 2.089 56.761 54.840 -0.280 0.000 0.749 182 L CB -0.768 41.143 42.059 -0.247 0.000 0.901 182 L HN 0.289 nan 8.230 nan 0.000 0.433 183 Q N -0.443 119.316 119.800 -0.069 0.000 2.124 183 Q HA -0.283 3.984 4.340 -0.121 0.000 0.202 183 Q C 2.321 178.275 176.000 -0.077 0.000 0.977 183 Q CA 1.988 57.766 55.803 -0.041 0.000 0.850 183 Q CB -0.122 28.616 28.738 -0.000 0.000 0.901 183 Q HN 0.589 nan 8.270 nan 0.000 0.429 184 K N -0.878 119.437 120.400 -0.141 0.000 2.057 184 K HA -0.178 4.069 4.320 -0.121 0.000 0.206 184 K C 1.657 178.134 176.600 -0.206 0.000 1.050 184 K CA 1.472 57.634 56.287 -0.208 0.000 0.935 184 K CB 0.009 32.309 32.500 -0.334 0.000 0.715 184 K HN 0.367 nan 8.250 nan 0.000 0.439 185 H N -1.438 117.622 119.070 -0.017 0.000 2.544 185 H HA 0.139 4.624 4.556 -0.120 0.000 0.269 185 H C 1.543 176.832 175.328 -0.065 0.000 0.970 185 H CA 0.995 57.034 56.048 -0.015 0.000 1.219 185 H CB 1.009 30.807 29.762 0.060 0.000 1.421 185 H HN 0.575 nan 8.280 nan 0.000 0.555 186 G N 1.558 110.357 108.800 -0.001 0.000 3.329 186 G HA2 -0.307 3.581 3.960 -0.121 0.000 0.220 186 G HA3 -0.307 3.581 3.960 -0.121 0.000 0.220 186 G C 0.555 175.404 174.900 -0.084 0.000 1.358 186 G CA 0.408 45.488 45.100 -0.033 0.000 0.856 186 G HN 0.615 nan 8.290 nan 0.000 0.551 187 R N -0.708 119.735 120.500 -0.095 0.000 2.663 187 R HA 0.668 4.936 4.340 -0.121 0.000 0.267 187 R C -1.122 175.137 176.300 -0.068 0.000 1.038 187 R CA -1.057 54.964 56.100 -0.132 0.000 0.886 187 R CB 0.525 30.808 30.300 -0.029 0.000 1.249 187 R HN 0.272 nan 8.270 nan 0.000 0.463 188 F N 1.188 121.202 119.950 0.106 0.000 2.377 188 F HA 0.216 4.669 4.527 -0.124 0.000 0.328 188 F C 0.820 176.634 175.800 0.024 0.000 1.094 188 F CA -0.737 57.282 58.000 0.031 0.000 1.093 188 F CB 1.214 40.232 39.000 0.030 0.000 1.214 188 F HN 0.682 nan 8.300 nan 0.000 0.518 189 D N 0.211 120.714 120.400 0.171 0.000 2.414 189 D HA 0.045 4.613 4.640 -0.121 0.000 0.251 189 D C 0.594 176.969 176.300 0.126 0.000 1.252 189 D CA -0.338 53.718 54.000 0.094 0.000 0.999 189 D CB 0.384 41.183 40.800 -0.003 0.000 1.093 189 D HN 0.593 nan 8.370 nan 0.000 0.515 190 E N -1.040 119.242 120.200 0.137 0.000 2.110 190 E HA -0.266 4.011 4.350 -0.121 0.000 0.193 190 E C 1.780 178.336 176.600 -0.072 0.000 0.988 190 E CA 1.004 57.519 56.400 0.192 0.000 0.804 190 E CB -0.034 29.811 29.700 0.243 0.000 0.745 190 E HN 0.620 nan 8.360 nan 0.000 0.458 191 Q N 1.036 120.751 119.800 -0.142 0.000 2.020 191 Q HA -0.240 4.027 4.340 -0.121 0.000 0.202 191 Q C 2.263 178.071 176.000 -0.320 0.000 0.982 191 Q CA 1.552 57.206 55.803 -0.248 0.000 0.838 191 Q CB 0.001 28.612 28.738 -0.212 0.000 0.899 191 Q HN -0.009 nan 8.270 nan 0.000 0.423 192 R N -0.100 120.198 120.500 -0.336 0.000 2.073 192 R HA -0.081 4.187 4.340 -0.121 0.000 0.234 192 R C 2.359 178.303 176.300 -0.595 0.000 1.134 192 R CA 2.019 57.750 56.100 -0.615 0.000 0.952 192 R CB -0.287 29.624 30.300 -0.649 0.000 0.850 192 R HN 0.201 nan 8.270 nan 0.000 0.433 193 S N 0.105 115.714 115.700 -0.150 0.000 2.356 193 S HA -0.148 4.250 4.470 -0.121 0.000 0.223 193 S C 1.993 176.715 174.600 0.204 0.000 1.032 193 S CA 1.206 59.521 58.200 0.192 0.000 1.005 193 S CB -0.422 63.098 63.200 0.533 0.000 0.867 193 S HN 0.563 nan 8.310 nan 0.000 0.449 194 A N 1.307 124.069 122.820 -0.098 0.000 1.933 194 A HA -0.098 4.149 4.320 -0.121 0.000 0.218 194 A C 2.323 179.813 177.584 -0.158 0.000 1.175 194 A CA 1.975 53.813 52.037 -0.331 0.000 0.628 194 A CB -1.283 17.134 19.000 -0.970 0.000 0.814 194 A HN 0.482 nan 8.150 nan 0.000 0.444 195 T N -0.562 113.844 114.554 -0.247 0.000 2.708 195 T HA -0.111 4.167 4.350 -0.121 0.000 0.266 195 T C 1.596 176.261 174.700 -0.058 0.000 1.037 195 T CA 1.503 63.469 62.100 -0.223 0.000 1.146 195 T CB -0.502 68.133 68.868 -0.389 0.000 0.865 195 T HN 0.501 nan 8.240 nan 0.000 0.435 196 F N 0.793 120.690 119.950 -0.088 0.000 2.161 196 F HA -0.125 4.333 4.527 -0.115 0.000 0.300 196 F C 2.610 178.511 175.800 0.169 0.000 1.089 196 F CA 0.417 58.416 58.000 -0.003 0.000 1.282 196 F CB -0.322 38.590 39.000 -0.147 0.000 1.010 196 F HN 0.077 nan 8.300 nan 0.000 0.485 197 M N -0.067 119.783 119.600 0.418 0.000 2.175 197 M HA -0.197 4.211 4.480 -0.121 0.000 0.264 197 M C 2.098 178.526 176.300 0.214 0.000 1.063 197 M CA 1.441 56.947 55.300 0.344 0.000 1.119 197 M CB -1.217 31.611 32.600 0.379 0.000 1.377 197 M HN 0.230 nan 8.290 nan 0.000 0.415 198 E N 0.566 120.856 120.200 0.150 0.000 2.072 198 E HA -0.197 4.080 4.350 -0.121 0.000 0.191 198 E C 1.742 178.416 176.600 0.123 0.000 0.985 198 E CA 1.265 57.728 56.400 0.105 0.000 0.801 198 E CB 0.147 29.874 29.700 0.046 0.000 0.750 198 E HN 0.564 nan 8.360 nan 0.000 0.452 199 E N 0.369 120.656 120.200 0.144 0.000 2.051 199 E HA -0.202 4.075 4.350 -0.121 0.000 0.192 199 E C 2.222 178.912 176.600 0.150 0.000 0.991 199 E CA 0.970 57.467 56.400 0.163 0.000 0.799 199 E CB -0.131 29.678 29.700 0.181 0.000 0.748 199 E HN 0.205 nan 8.360 nan 0.000 0.449 200 L N 1.072 122.387 121.223 0.153 0.000 2.012 200 L HA -0.171 4.096 4.340 -0.121 0.000 0.210 200 L C 2.257 179.162 176.870 0.058 0.000 1.073 200 L CA 2.081 56.977 54.840 0.094 0.000 0.748 200 L CB -0.502 41.630 42.059 0.122 0.000 0.891 200 L HN 0.059 nan 8.230 nan 0.000 0.431 201 A N -1.037 121.837 122.820 0.090 0.000 1.933 201 A HA -0.253 3.995 4.320 -0.121 0.000 0.218 201 A C 2.122 179.756 177.584 0.085 0.000 1.175 201 A CA 1.794 53.877 52.037 0.077 0.000 0.628 201 A CB -0.908 18.151 19.000 0.098 0.000 0.814 201 A HN 0.590 nan 8.150 nan 0.000 0.444 202 D N 0.038 120.501 120.400 0.104 0.000 2.117 202 D HA -0.050 4.518 4.640 -0.121 0.000 0.197 202 D C 2.100 178.407 176.300 0.011 0.000 0.987 202 D CA 1.601 55.693 54.000 0.153 0.000 0.829 202 D CB -0.253 40.691 40.800 0.240 0.000 0.961 202 D HN 0.314 nan 8.370 nan 0.000 0.460 203 A N 0.376 123.080 122.820 -0.193 0.000 1.898 203 A HA -0.055 4.193 4.320 -0.121 0.000 0.216 203 A C 2.588 180.084 177.584 -0.147 0.000 1.181 203 A CA 0.912 52.629 52.037 -0.533 0.000 0.620 203 A CB -0.761 18.058 19.000 -0.301 0.000 0.819 203 A HN 0.345 nan 8.150 nan 0.000 0.442 204 L N -1.293 119.883 121.223 -0.078 0.000 2.141 204 L HA -0.181 4.086 4.340 -0.121 0.000 0.209 204 L C 2.693 179.438 176.870 -0.208 0.000 1.094 204 L CA 1.424 56.182 54.840 -0.137 0.000 0.763 204 L CB -0.669 41.272 42.059 -0.195 0.000 0.908 204 L HN 0.607 nan 8.230 nan 0.000 0.437 205 H N -0.519 118.475 119.070 -0.127 0.000 2.353 205 H HA -0.269 4.214 4.556 -0.121 0.000 0.300 205 H C 2.216 177.585 175.328 0.067 0.000 1.090 205 H CA 2.118 58.146 56.048 -0.035 0.000 1.327 205 H CB -0.087 29.702 29.762 0.044 0.000 1.383 205 H HN 0.372 nan 8.280 nan 0.000 0.508 206 Y N 0.839 121.162 120.300 0.039 0.000 2.165 206 Y HA -0.256 4.222 4.550 -0.121 0.000 0.286 206 Y C 2.833 178.743 175.900 0.017 0.000 1.155 206 Y CA 1.900 60.031 58.100 0.052 0.000 1.164 206 Y CB -0.672 37.818 38.460 0.049 0.000 0.978 206 Y HN 0.253 nan 8.280 nan 0.000 0.513 207 C N -0.088 119.317 119.300 0.175 0.000 2.453 207 C HA -0.175 4.213 4.460 -0.121 0.000 0.277 207 C C 2.528 177.610 174.990 0.153 0.000 1.262 207 C CA 1.524 60.651 59.018 0.182 0.000 1.718 207 C CB -1.495 26.436 27.740 0.319 0.000 2.031 207 C HN 0.647 nan 8.230 nan 0.000 0.480 208 H N 0.120 119.176 119.070 -0.023 0.000 2.421 208 H HA -0.115 4.368 4.556 -0.122 0.000 0.298 208 H C 2.038 177.287 175.328 -0.132 0.000 1.087 208 H CA 0.785 56.799 56.048 -0.057 0.000 1.330 208 H CB -0.012 29.720 29.762 -0.049 0.000 1.388 208 H HN 0.459 nan 8.280 nan 0.000 0.526 209 E N 0.867 120.997 120.200 -0.116 0.000 2.333 209 E HA -0.092 4.185 4.350 -0.121 0.000 0.198 209 E C 1.284 177.807 176.600 -0.128 0.000 1.007 209 E CA 0.712 57.015 56.400 -0.162 0.000 0.845 209 E CB 0.052 29.617 29.700 -0.225 0.000 0.766 209 E HN 0.504 nan 8.360 nan 0.000 0.507 210 R N 0.005 120.422 120.500 -0.138 0.000 2.509 210 R HA 0.175 4.443 4.340 -0.121 0.000 0.300 210 R C 0.100 176.343 176.300 -0.096 0.000 0.985 210 R CA -0.105 55.904 56.100 -0.151 0.000 1.092 210 R CB 0.403 30.556 30.300 -0.246 0.000 1.237 210 R HN -0.058 nan 8.270 nan 0.000 0.546 211 K N -0.089 120.312 120.400 0.001 0.000 3.160 211 K HA -0.139 4.109 4.320 -0.121 0.000 0.280 211 K C -0.752 175.927 176.600 0.133 0.000 1.154 211 K CA 0.485 56.824 56.287 0.086 0.000 0.822 211 K CB -1.473 31.147 32.500 0.199 0.000 1.239 211 K HN 0.005 nan 8.250 nan 0.000 0.489 212 V N 1.951 121.917 119.914 0.088 0.000 2.394 212 V HA 0.408 4.456 4.120 -0.121 0.000 0.282 212 V C 0.405 176.638 176.094 0.233 0.000 1.031 212 V CA -0.563 61.827 62.300 0.149 0.000 0.881 212 V CB 1.412 33.319 31.823 0.140 0.000 0.982 212 V HN 0.134 nan 8.190 nan 0.000 0.451 213 I N 4.322 125.014 120.570 0.204 0.000 2.377 213 I HA 0.364 4.462 4.170 -0.121 0.000 0.293 213 I C 1.190 177.473 176.117 0.277 0.000 0.987 213 I CA -0.606 60.825 61.300 0.218 0.000 1.185 213 I CB 1.475 39.552 38.000 0.128 0.000 1.341 213 I HN 0.706 nan 8.210 nan 0.000 0.455 214 H N 6.975 126.193 119.070 0.246 0.000 2.317 214 H HA 0.065 4.546 4.556 -0.125 0.000 0.304 214 H C 0.839 176.251 175.328 0.141 0.000 1.067 214 H CA 1.561 57.708 56.048 0.165 0.000 1.352 214 H CB 0.499 30.294 29.762 0.056 0.000 1.398 214 H HN 0.605 nan 8.280 nan 0.000 0.510 215 R N -0.335 120.308 120.500 0.239 0.000 3.922 215 R HA -0.185 4.083 4.340 -0.121 0.000 0.447 215 R C -0.571 175.806 176.300 0.128 0.000 1.035 215 R CA 1.153 57.328 56.100 0.126 0.000 1.289 215 R CB -1.703 28.632 30.300 0.057 0.000 1.906 215 R HN 0.348 nan 8.270 nan 0.000 0.540 216 D N 0.140 120.738 120.400 0.331 0.000 3.078 216 D HA 0.193 4.760 4.640 -0.121 0.000 0.363 216 D C -0.535 175.883 176.300 0.197 0.000 1.391 216 D CA -0.306 53.831 54.000 0.228 0.000 0.754 216 D CB 0.347 41.318 40.800 0.285 0.000 1.238 216 D HN 0.032 nan 8.370 nan 0.000 0.500 217 I N 2.454 123.078 120.570 0.090 0.000 2.471 217 I HA 0.219 4.316 4.170 -0.121 0.000 0.286 217 I C 0.574 176.503 176.117 -0.314 0.000 1.079 217 I CA 0.360 61.566 61.300 -0.156 0.000 1.398 217 I CB 0.157 38.085 38.000 -0.120 0.000 1.403 217 I HN 0.252 nan 8.210 nan 0.000 0.530 218 K N 5.929 126.090 120.400 -0.399 0.000 2.597 218 K HA 0.466 4.714 4.320 -0.121 0.000 0.282 218 K C -2.907 173.527 176.600 -0.277 0.000 0.975 218 K CA -1.273 54.600 56.287 -0.689 0.000 0.867 218 K CB 1.158 33.108 32.500 -0.917 0.000 1.465 218 K HN -0.085 nan 8.250 nan 0.000 0.417 219 P HA -0.216 nan 4.420 nan 0.000 0.216 219 P C 0.276 177.623 177.300 0.077 0.000 1.154 219 P CA 1.570 64.714 63.100 0.073 0.000 0.865 219 P CB 0.110 31.926 31.700 0.194 0.000 0.789 220 E N -1.222 118.977 120.200 -0.002 0.000 2.333 220 E HA -0.121 4.157 4.350 -0.121 0.000 0.198 220 E C 1.116 177.716 176.600 -0.000 0.000 1.007 220 E CA 0.734 57.121 56.400 -0.022 0.000 0.845 220 E CB -0.712 28.862 29.700 -0.210 0.000 0.766 220 E HN 0.266 nan 8.360 nan 0.000 0.507 221 N N -0.052 118.628 118.700 -0.033 0.000 2.270 221 N HA 0.119 4.786 4.740 -0.121 0.000 0.198 221 N C -0.632 174.858 175.510 -0.033 0.000 1.117 221 N CA 0.233 53.267 53.050 -0.026 0.000 0.845 221 N CB 0.479 38.945 38.487 -0.034 0.000 0.980 221 N HN 0.124 nan 8.380 nan 0.000 0.486 222 L N 0.715 121.932 121.223 -0.010 0.000 2.346 222 L HA 0.537 4.804 4.340 -0.121 0.000 0.276 222 L C -0.135 176.739 176.870 0.006 0.000 1.006 222 L CA -0.597 54.230 54.840 -0.022 0.000 0.817 222 L CB 2.105 44.132 42.059 -0.052 0.000 1.272 222 L HN -0.268 nan 8.230 nan 0.000 0.421 223 L N 2.199 123.423 121.223 0.001 0.000 2.271 223 L HA 0.673 4.941 4.340 -0.121 0.000 0.265 223 L C -0.562 176.301 176.870 -0.012 0.000 1.013 223 L CA -0.814 54.028 54.840 0.004 0.000 0.820 223 L CB 2.169 44.238 42.059 0.017 0.000 1.352 223 L HN 0.555 nan 8.230 nan 0.000 0.443 224 M N -0.107 119.483 119.600 -0.017 0.000 2.327 224 M HA 0.404 4.812 4.480 -0.121 0.000 0.298 224 M C 0.092 176.372 176.300 -0.032 0.000 1.065 224 M CA -0.424 54.877 55.300 0.002 0.000 0.916 224 M CB 2.089 34.700 32.600 0.019 0.000 1.630 224 M HN 0.658 nan 8.290 nan 0.000 0.442 225 G N 0.448 109.246 108.800 -0.003 0.000 2.570 225 G HA2 0.064 3.952 3.960 -0.121 0.000 0.276 225 G HA3 0.064 3.952 3.960 -0.121 0.000 0.276 225 G C 0.182 175.079 174.900 -0.005 0.000 1.346 225 G CA -0.003 45.094 45.100 -0.004 0.000 1.034 225 G HN 0.831 nan 8.290 nan 0.000 0.512 226 Y N -0.348 119.904 120.300 -0.079 0.000 2.193 226 Y HA -0.102 4.375 4.550 -0.122 0.000 0.285 226 Y C 2.307 178.180 175.900 -0.045 0.000 1.166 226 Y CA 2.043 60.104 58.100 -0.065 0.000 1.181 226 Y CB 0.191 38.630 38.460 -0.034 0.000 0.976 226 Y HN 0.325 nan 8.280 nan 0.000 0.520 227 K N -0.637 119.697 120.400 -0.110 0.000 2.493 227 K HA 0.254 4.501 4.320 -0.121 0.000 0.207 227 K C 0.842 177.361 176.600 -0.134 0.000 1.033 227 K CA 0.468 56.647 56.287 -0.180 0.000 1.161 227 K CB 0.004 32.465 32.500 -0.065 0.000 0.873 227 K HN 0.476 nan 8.250 nan 0.000 0.491 228 G N 2.543 111.281 108.800 -0.103 0.000 2.148 228 G HA2 -0.262 3.626 3.960 -0.121 0.000 0.254 228 G HA3 -0.262 3.626 3.960 -0.121 0.000 0.254 228 G C -0.171 174.749 174.900 0.033 0.000 0.981 228 G CA 0.220 45.286 45.100 -0.055 0.000 0.670 228 G HN 0.491 nan 8.290 nan 0.000 0.528 229 E N 0.805 121.026 120.200 0.035 0.000 2.360 229 E HA 0.336 4.613 4.350 -0.121 0.000 0.269 229 E C 0.761 177.446 176.600 0.142 0.000 1.022 229 E CA -0.726 55.726 56.400 0.088 0.000 0.887 229 E CB 1.613 31.350 29.700 0.061 0.000 0.990 229 E HN 0.574 nan 8.360 nan 0.000 0.426 230 L N 2.446 123.800 121.223 0.219 0.000 2.514 230 L HA 0.011 4.278 4.340 -0.121 0.000 0.280 230 L C -0.260 176.662 176.870 0.086 0.000 1.223 230 L CA 0.465 55.381 54.840 0.126 0.000 0.864 230 L CB 0.318 42.470 42.059 0.154 0.000 1.118 230 L HN 0.396 nan 8.230 nan 0.000 0.494 231 K N 7.082 127.509 120.400 0.044 0.000 2.613 231 K HA 0.390 4.637 4.320 -0.121 0.000 0.248 231 K C -0.916 175.707 176.600 0.038 0.000 0.959 231 K CA -0.424 55.900 56.287 0.061 0.000 0.855 231 K CB 1.747 34.281 32.500 0.056 0.000 1.143 231 K HN 0.577 nan 8.250 nan 0.000 0.437 232 I N 2.214 122.810 120.570 0.043 0.000 2.517 232 I HA -0.024 4.073 4.170 -0.121 0.000 0.285 232 I C 1.117 177.283 176.117 0.081 0.000 1.106 232 I CA 0.260 61.539 61.300 -0.034 0.000 1.402 232 I CB 0.916 38.846 38.000 -0.116 0.000 1.399 232 I HN 0.680 nan 8.210 nan 0.000 0.535 233 A N 5.193 128.036 122.820 0.039 0.000 2.469 233 A HA 0.154 4.402 4.320 -0.121 0.000 0.245 233 A C 0.295 177.970 177.584 0.151 0.000 1.221 233 A CA -0.042 52.070 52.037 0.125 0.000 0.946 233 A CB 0.187 19.236 19.000 0.082 0.000 1.049 233 A HN 0.737 nan 8.150 nan 0.000 0.529 234 D N -1.588 118.852 120.400 0.067 0.000 2.819 234 D HA 0.521 5.089 4.640 -0.121 0.000 0.232 234 D C -1.552 174.721 176.300 -0.044 0.000 1.160 234 D CA -0.287 53.767 54.000 0.090 0.000 0.858 234 D CB 1.334 42.160 40.800 0.043 0.000 1.610 234 D HN 0.022 nan 8.370 nan 0.000 0.481 235 F N 1.279 121.241 119.950 0.019 0.000 2.810 235 F HA 0.274 4.727 4.527 -0.124 0.000 0.353 235 F C 1.739 177.451 175.800 -0.147 0.000 1.227 235 F CA -0.524 57.426 58.000 -0.083 0.000 1.210 235 F CB 1.346 40.337 39.000 -0.014 0.000 1.039 235 F HN 0.557 nan 8.300 nan 0.000 0.509 236 G N -0.386 108.368 108.800 -0.077 0.000 2.462 236 G HA2 -0.273 3.614 3.960 -0.121 0.000 0.220 236 G HA3 -0.273 3.614 3.960 -0.121 0.000 0.220 236 G C 1.021 175.690 174.900 -0.384 0.000 1.121 236 G CA 0.681 45.634 45.100 -0.245 0.000 0.758 236 G HN 0.561 nan 8.290 nan 0.000 0.559 237 W N 0.747 121.988 121.300 -0.098 0.000 3.005 237 W HA 0.456 5.048 4.660 -0.114 0.000 0.374 237 W C 0.682 177.158 176.519 -0.071 0.000 1.076 237 W CA -0.742 56.560 57.345 -0.072 0.000 1.794 237 W CB 0.576 29.992 29.460 -0.074 0.000 1.113 237 W HN -0.072 nan 8.180 nan 0.000 0.584 238 S N 0.979 116.730 115.700 0.085 0.000 2.579 238 S HA 0.322 4.720 4.470 -0.121 0.000 0.275 238 S C -0.342 174.356 174.600 0.163 0.000 1.345 238 S CA -0.254 58.015 58.200 0.115 0.000 1.031 238 S CB 1.742 65.070 63.200 0.214 0.000 0.892 238 S HN -0.055 nan 8.310 nan 0.000 0.529 239 V N 2.465 122.485 119.914 0.177 0.000 2.932 239 V HA 0.367 4.415 4.120 -0.121 0.000 0.307 239 V C -1.133 175.081 176.094 0.199 0.000 1.147 239 V CA -0.833 61.567 62.300 0.166 0.000 0.951 239 V CB 2.059 33.968 31.823 0.145 0.000 1.031 239 V HN 1.027 nan 8.190 nan 0.000 0.426 240 H N 5.607 124.711 119.070 0.057 0.000 2.705 240 H HA 0.704 5.187 4.556 -0.121 0.000 0.291 240 H C -0.088 175.250 175.328 0.016 0.000 1.085 240 H CA -0.078 55.992 56.048 0.036 0.000 1.357 240 H CB 1.395 31.169 29.762 0.021 0.000 1.419 240 H HN 0.901 nan 8.280 nan 0.000 0.462 241 A N 6.842 129.759 122.820 0.162 0.000 2.923 241 A HA 0.266 4.514 4.320 -0.121 0.000 0.343 241 A C -1.929 175.640 177.584 -0.026 0.000 1.199 241 A CA -1.431 50.608 52.037 0.003 0.000 0.878 241 A CB 0.318 19.319 19.000 0.001 0.000 1.104 241 A HN 0.687 nan 8.150 nan 0.000 0.483 242 P HA -0.213 nan 4.420 nan 0.000 0.216 242 P C 1.450 178.713 177.300 -0.063 0.000 1.153 242 P CA 2.382 65.417 63.100 -0.108 0.000 0.858 242 P CB 0.410 31.973 31.700 -0.228 0.000 0.789 243 S N -3.321 112.333 115.700 -0.076 0.000 4.098 243 S HA 0.142 4.540 4.470 -0.121 0.000 0.193 243 S C 0.231 174.794 174.600 -0.061 0.000 1.049 243 S CA -0.297 57.869 58.200 -0.058 0.000 1.034 243 S CB -0.822 62.345 63.200 -0.054 0.000 1.380 243 S HN -0.163 nan 8.310 nan 0.000 0.629 244 L N 4.265 125.447 121.223 -0.068 0.000 2.543 244 L HA 0.273 4.540 4.340 -0.121 0.000 0.285 244 L C 1.054 177.868 176.870 -0.094 0.000 1.236 244 L CA 0.352 55.148 54.840 -0.073 0.000 0.871 244 L CB -0.199 41.817 42.059 -0.072 0.000 1.121 244 L HN 0.346 nan 8.230 nan 0.000 0.501 245 R N 2.823 123.261 120.500 -0.104 0.000 2.893 245 R HA 0.262 4.530 4.340 -0.121 0.000 0.279 245 R C 0.053 176.223 176.300 -0.216 0.000 1.076 245 R CA -0.360 55.649 56.100 -0.151 0.000 1.203 245 R CB 0.115 30.336 30.300 -0.131 0.000 1.137 245 R HN 0.443 nan 8.270 nan 0.000 0.541 246 R N 0.472 120.733 120.500 -0.398 0.000 2.832 246 R HA 0.458 4.726 4.340 -0.121 0.000 0.271 246 R C 0.058 176.070 176.300 -0.479 0.000 0.996 246 R CA -1.043 54.749 56.100 -0.513 0.000 0.977 246 R CB 1.728 31.540 30.300 -0.814 0.000 1.168 246 R HN 0.401 nan 8.270 nan 0.000 0.482 250 C N 1.760 120.700 119.300 -0.600 0.000 3.318 250 C HA 1.079 5.467 4.460 -0.121 0.000 0.322 250 C C 0.446 174.906 174.990 -0.884 0.000 1.398 250 C CA 0.298 58.617 59.018 -1.164 0.000 1.339 250 C CB 0.990 27.660 27.740 -1.782 0.000 1.668 250 C HN 1.775 nan 8.230 nan 0.000 0.462 251 G N 0.771 108.930 108.800 -1.069 0.000 2.378 251 G HA2 0.387 4.275 3.960 -0.121 0.000 0.198 251 G HA3 0.387 4.275 3.960 -0.121 0.000 0.198 251 G C -0.767 174.028 174.900 -0.176 0.000 1.223 251 G CA -0.029 44.810 45.100 -0.435 0.000 1.088 251 G HN 1.569 nan 8.290 nan 0.000 0.530 252 T N 1.109 115.636 114.554 -0.046 0.000 2.861 252 T HA 0.513 4.791 4.350 -0.121 0.000 0.287 252 T C 1.375 176.119 174.700 0.073 0.000 1.003 252 T CA 0.278 62.395 62.100 0.029 0.000 0.977 252 T CB 1.905 70.791 68.868 0.030 0.000 0.996 252 T HN 1.400 nan 8.240 nan 0.000 0.448 253 L N 2.548 123.793 121.223 0.038 0.000 2.064 253 L HA -0.256 4.011 4.340 -0.121 0.000 0.234 253 L C 1.805 178.713 176.870 0.064 0.000 1.103 253 L CA 2.177 57.023 54.840 0.011 0.000 0.824 253 L CB -0.482 41.505 42.059 -0.120 0.000 0.919 253 L HN 0.710 nan 8.230 nan 0.000 0.447 254 D N -2.270 118.200 120.400 0.117 0.000 2.350 254 D HA -0.154 4.413 4.640 -0.121 0.000 0.216 254 D C 1.359 177.705 176.300 0.076 0.000 0.968 254 D CA 1.075 55.140 54.000 0.107 0.000 0.894 254 D CB 0.054 40.897 40.800 0.072 0.000 0.909 254 D HN 0.522 nan 8.370 nan 0.000 0.520 255 Y N 0.135 120.487 120.300 0.087 0.000 2.467 255 Y HA 0.233 4.716 4.550 -0.113 0.000 0.250 255 Y C 0.801 176.805 175.900 0.173 0.000 1.155 255 Y CA -0.240 57.947 58.100 0.146 0.000 1.249 255 Y CB 0.300 38.799 38.460 0.066 0.000 1.146 255 Y HN -0.205 nan 8.280 nan 0.000 0.524 256 L N 4.161 125.458 121.223 0.123 0.000 2.455 256 L HA 0.146 4.414 4.340 -0.121 0.000 0.272 256 L C -2.075 174.585 176.870 -0.349 0.000 1.174 256 L CA -1.777 52.995 54.840 -0.114 0.000 0.869 256 L CB 0.225 42.143 42.059 -0.236 0.000 1.130 256 L HN -0.101 nan 8.230 nan 0.000 0.474 257 P HA 0.207 nan 4.420 nan 0.000 0.276 257 P C -2.368 174.307 177.300 -1.041 0.000 1.244 257 P CA -1.865 60.370 63.100 -1.442 0.000 0.801 257 P CB 0.604 31.722 31.700 -0.971 0.000 1.006 258 P HA -0.205 nan 4.420 nan 0.000 0.216 258 P C 1.582 178.526 177.300 -0.593 0.000 1.153 258 P CA 1.725 64.351 63.100 -0.790 0.000 0.858 258 P CB -0.210 30.973 31.700 -0.862 0.000 0.789 259 E N -0.476 119.369 120.200 -0.592 0.000 2.209 259 E HA -0.184 4.093 4.350 -0.121 0.000 0.196 259 E C 1.821 178.248 176.600 -0.289 0.000 0.993 259 E CA 1.309 57.478 56.400 -0.384 0.000 0.819 259 E CB -1.101 28.422 29.700 -0.296 0.000 0.745 259 E HN 0.314 nan 8.360 nan 0.000 0.477 260 M N 0.268 119.658 119.600 -0.350 0.000 2.193 260 M HA 0.044 4.452 4.480 -0.121 0.000 0.265 260 M C 2.482 178.619 176.300 -0.271 0.000 1.071 260 M CA 0.955 56.084 55.300 -0.285 0.000 1.140 260 M CB -0.110 32.276 32.600 -0.357 0.000 1.369 260 M HN 0.020 nan 8.290 nan 0.000 0.423 261 I N 0.229 120.585 120.570 -0.356 0.000 2.264 261 I HA -0.272 3.825 4.170 -0.121 0.000 0.248 261 I C 1.664 177.653 176.117 -0.213 0.000 1.111 261 I CA 1.395 62.479 61.300 -0.360 0.000 1.382 261 I CB -0.271 37.431 38.000 -0.498 0.000 1.060 261 I HN 0.316 nan 8.210 nan 0.000 0.418 262 E N 0.474 120.554 120.200 -0.200 0.000 2.502 262 E HA 0.060 4.338 4.350 -0.121 0.000 0.194 262 E C 1.317 177.862 176.600 -0.092 0.000 1.062 262 E CA 0.504 56.831 56.400 -0.123 0.000 0.867 262 E CB 0.155 29.785 29.700 -0.115 0.000 0.888 262 E HN 0.586 nan 8.360 nan 0.000 0.510 263 G N 2.311 111.051 108.800 -0.099 0.000 2.160 263 G HA2 -0.317 3.571 3.960 -0.121 0.000 0.251 263 G HA3 -0.317 3.571 3.960 -0.121 0.000 0.251 263 G C 0.132 174.999 174.900 -0.056 0.000 1.008 263 G CA 0.479 45.540 45.100 -0.066 0.000 0.724 263 G HN 0.177 nan 8.290 nan 0.000 0.514 264 K N 0.215 120.572 120.400 -0.072 0.000 2.127 264 K HA 0.587 4.835 4.320 -0.121 0.000 0.240 264 K C 1.251 177.826 176.600 -0.041 0.000 1.024 264 K CA 0.061 56.312 56.287 -0.060 0.000 0.918 264 K CB 0.444 32.896 32.500 -0.081 0.000 1.108 264 K HN 0.311 nan 8.250 nan 0.000 0.485 265 T N -1.032 113.493 114.554 -0.050 0.000 2.868 265 T HA 0.174 4.451 4.350 -0.121 0.000 0.292 265 T C -0.021 174.656 174.700 -0.038 0.000 1.028 265 T CA -0.604 61.450 62.100 -0.076 0.000 1.059 265 T CB 0.573 69.382 68.868 -0.099 0.000 0.991 265 T HN 0.729 nan 8.240 nan 0.000 0.531 266 H N -0.204 118.814 119.070 -0.086 0.000 2.907 266 H HA 0.743 5.227 4.556 -0.120 0.000 0.361 266 H C -1.220 174.067 175.328 -0.067 0.000 1.194 266 H CA -0.946 55.047 56.048 -0.092 0.000 1.152 266 H CB 1.947 31.641 29.762 -0.114 0.000 1.867 266 H HN 0.780 nan 8.280 nan 0.000 0.561 267 D N -0.681 119.781 120.400 0.103 0.000 2.904 267 D HA 0.009 4.576 4.640 -0.121 0.000 0.290 267 D C 1.132 177.471 176.300 0.063 0.000 1.180 267 D CA -0.470 53.546 54.000 0.027 0.000 1.065 267 D CB 0.160 40.948 40.800 -0.021 0.000 1.386 267 D HN 0.559 nan 8.370 nan 0.000 0.599 268 E N 0.564 120.732 120.200 -0.053 0.000 2.333 268 E HA -0.205 4.073 4.350 -0.121 0.000 0.198 268 E C 0.858 177.445 176.600 -0.021 0.000 1.007 268 E CA 0.969 57.257 56.400 -0.187 0.000 0.845 268 E CB -0.383 28.957 29.700 -0.599 0.000 0.766 268 E HN 0.536 nan 8.360 nan 0.000 0.507 269 K N 1.069 121.499 120.400 0.050 0.000 2.515 269 K HA -0.030 4.218 4.320 -0.121 0.000 0.196 269 K C 2.168 178.855 176.600 0.145 0.000 1.038 269 K CA 0.940 57.301 56.287 0.123 0.000 0.967 269 K CB -0.215 32.343 32.500 0.098 0.000 0.780 269 K HN 0.198 nan 8.250 nan 0.000 0.483 270 V N -1.069 118.907 119.914 0.104 0.000 2.490 270 V HA -0.218 3.830 4.120 -0.121 0.000 0.250 270 V C 1.383 177.590 176.094 0.189 0.000 1.061 270 V CA 1.740 64.088 62.300 0.079 0.000 1.064 270 V CB -0.318 31.464 31.823 -0.068 0.000 0.670 270 V HN 0.111 nan 8.190 nan 0.000 0.461 271 D N 0.574 121.113 120.400 0.230 0.000 2.224 271 D HA -0.000 4.567 4.640 -0.121 0.000 0.205 271 D C 2.118 178.552 176.300 0.224 0.000 0.965 271 D CA 1.268 55.423 54.000 0.258 0.000 0.852 271 D CB -0.090 40.928 40.800 0.363 0.000 0.947 271 D HN 0.475 nan 8.370 nan 0.000 0.494 272 L N -0.179 121.188 121.223 0.241 0.000 2.056 272 L HA -0.097 4.170 4.340 -0.121 0.000 0.207 272 L C 2.542 179.521 176.870 0.181 0.000 1.078 272 L CA 0.775 55.729 54.840 0.190 0.000 0.749 272 L CB -0.369 41.807 42.059 0.195 0.000 0.901 272 L HN 0.225 nan 8.230 nan 0.000 0.433 273 W N 0.773 122.102 121.300 0.048 0.000 2.355 273 W HA -0.235 4.351 4.660 -0.124 0.000 0.309 273 W C 2.372 178.907 176.519 0.027 0.000 1.206 273 W CA 1.668 59.025 57.345 0.021 0.000 1.284 273 W CB -0.547 28.901 29.460 -0.019 0.000 1.145 273 W HN 0.196 nan 8.180 nan 0.000 0.502 274 C N 1.016 120.501 119.300 0.308 0.000 2.419 274 C HA -0.059 4.328 4.460 -0.121 0.000 0.281 274 C C 3.141 178.192 174.990 0.101 0.000 1.336 274 C CA 1.510 60.685 59.018 0.261 0.000 1.770 274 C CB -1.661 26.271 27.740 0.321 0.000 1.929 274 C HN 0.447 nan 8.230 nan 0.000 0.509 275 A N 0.776 123.627 122.820 0.053 0.000 1.969 275 A HA 0.120 4.367 4.320 -0.121 0.000 0.218 275 A C 2.372 179.912 177.584 -0.073 0.000 1.169 275 A CA 1.879 53.919 52.037 0.004 0.000 0.635 275 A CB -0.960 18.063 19.000 0.038 0.000 0.810 275 A HN 0.537 nan 8.150 nan 0.000 0.445 276 G N -0.573 108.137 108.800 -0.150 0.000 2.394 276 G HA2 -0.050 3.838 3.960 -0.121 0.000 0.215 276 G HA3 -0.050 3.838 3.960 -0.121 0.000 0.215 276 G C 1.477 176.194 174.900 -0.304 0.000 1.165 276 G CA 1.119 46.081 45.100 -0.230 0.000 0.784 276 G HN 0.285 nan 8.290 nan 0.000 0.535 277 V N 0.761 120.411 119.914 -0.441 0.000 2.343 277 V HA -0.140 3.908 4.120 -0.121 0.000 0.247 277 V C 2.690 178.569 176.094 -0.359 0.000 1.051 277 V CA 1.629 63.595 62.300 -0.556 0.000 1.036 277 V CB -0.462 30.860 31.823 -0.835 0.000 0.654 277 V HN 0.344 nan 8.190 nan 0.000 0.451 278 L N -0.135 120.986 121.223 -0.171 0.000 2.012 278 L HA -0.203 4.064 4.340 -0.121 0.000 0.210 278 L C 2.489 179.068 176.870 -0.485 0.000 1.073 278 L CA 2.386 57.080 54.840 -0.244 0.000 0.748 278 L CB -0.818 41.080 42.059 -0.268 0.000 0.891 278 L HN 0.458 nan 8.230 nan 0.000 0.431 279 C N -1.325 117.833 119.300 -0.236 0.000 2.413 279 C HA -0.238 4.150 4.460 -0.121 0.000 0.276 279 C C 2.733 177.764 174.990 0.068 0.000 1.248 279 C CA 1.031 60.047 59.018 -0.003 0.000 1.742 279 C CB -1.081 26.679 27.740 0.032 0.000 2.017 279 C HN 0.714 nan 8.230 nan 0.000 0.481 280 Y N 1.489 121.708 120.300 -0.136 0.000 2.097 280 Y HA -0.179 4.298 4.550 -0.122 0.000 0.282 280 Y C 2.479 178.350 175.900 -0.047 0.000 1.152 280 Y CA 2.505 60.539 58.100 -0.109 0.000 1.136 280 Y CB -0.703 37.619 38.460 -0.231 0.000 0.975 280 Y HN 0.482 nan 8.280 nan 0.000 0.498 281 E N -0.819 119.500 120.200 0.198 0.000 2.110 281 E HA -0.200 4.077 4.350 -0.121 0.000 0.193 281 E C 2.008 178.745 176.600 0.229 0.000 0.988 281 E CA 1.265 57.772 56.400 0.178 0.000 0.804 281 E CB -0.304 29.471 29.700 0.126 0.000 0.745 281 E HN 0.425 nan 8.360 nan 0.000 0.458 282 F N 0.723 120.774 119.950 0.168 0.000 2.095 282 F HA -0.166 4.286 4.527 -0.124 0.000 0.298 282 F C 2.168 178.065 175.800 0.162 0.000 1.104 282 F CA 1.017 59.156 58.000 0.232 0.000 1.232 282 F CB -0.741 38.527 39.000 0.448 0.000 0.987 282 F HN 0.083 nan 8.300 nan 0.000 0.475 283 L N -1.424 120.006 121.223 0.345 0.000 2.240 283 L HA -0.079 4.189 4.340 -0.121 0.000 0.211 283 L C 1.937 178.915 176.870 0.181 0.000 1.106 283 L CA 0.353 55.330 54.840 0.229 0.000 0.793 283 L CB -0.324 41.810 42.059 0.125 0.000 0.927 283 L HN -0.077 nan 8.230 nan 0.000 0.446 284 V N -1.410 118.537 119.914 0.054 0.000 3.212 284 V HA 0.314 4.362 4.120 -0.121 0.000 0.244 284 V C 1.624 177.782 176.094 0.108 0.000 1.151 284 V CA 0.931 63.285 62.300 0.089 0.000 1.119 284 V CB 0.465 32.135 31.823 -0.255 0.000 0.838 284 V HN 0.533 nan 8.190 nan 0.000 0.470 285 G N -0.151 108.698 108.800 0.081 0.000 2.194 285 G HA2 -0.189 3.699 3.960 -0.121 0.000 0.236 285 G HA3 -0.189 3.699 3.960 -0.121 0.000 0.236 285 G C 0.011 174.960 174.900 0.082 0.000 0.987 285 G CA 0.285 45.416 45.100 0.052 0.000 0.635 285 G HN 0.262 nan 8.290 nan 0.000 0.520 286 M N 0.686 120.361 119.600 0.124 0.000 2.531 286 M HA 0.447 4.855 4.480 -0.121 0.000 0.286 286 M C -2.738 173.644 176.300 0.137 0.000 1.232 286 M CA -2.369 52.999 55.300 0.114 0.000 0.877 286 M CB 2.030 34.690 32.600 0.099 0.000 1.726 286 M HN -0.034 nan 8.290 nan 0.000 0.463 287 P HA 0.223 nan 4.420 nan 0.000 0.274 287 P C -2.193 174.820 177.300 -0.478 0.000 1.231 287 P CA -0.830 62.139 63.100 -0.218 0.000 0.790 287 P CB 0.226 31.788 31.700 -0.229 0.000 0.951 288 P HA -0.085 nan 4.420 nan 0.000 0.222 288 P C 0.458 177.022 177.300 -1.227 0.000 1.147 288 P CA 1.502 63.565 63.100 -1.729 0.000 0.790 288 P CB -0.120 30.047 31.700 -2.556 0.000 0.780 289 F N -0.448 119.305 119.950 -0.328 0.000 2.772 289 F HA 0.244 4.698 4.527 -0.122 0.000 0.302 289 F C 0.661 176.392 175.800 -0.114 0.000 1.136 289 F CA -1.088 56.801 58.000 -0.185 0.000 1.322 289 F CB -0.337 38.585 39.000 -0.129 0.000 0.967 289 F HN -0.186 nan 8.300 nan 0.000 0.513 290 D N 1.514 121.882 120.400 -0.053 0.000 2.531 290 D HA 0.147 4.715 4.640 -0.121 0.000 0.239 290 D C -0.236 176.074 176.300 0.017 0.000 1.144 290 D CA 0.963 54.956 54.000 -0.011 0.000 0.869 290 D CB 0.684 41.472 40.800 -0.019 0.000 1.160 290 D HN 0.070 nan 8.370 nan 0.000 0.484 291 S N 3.017 118.732 115.700 0.025 0.000 2.579 291 S HA 0.376 4.773 4.470 -0.121 0.000 0.272 291 S C -1.978 172.639 174.600 0.029 0.000 1.141 291 S CA -0.952 57.265 58.200 0.028 0.000 0.843 291 S CB 1.759 64.980 63.200 0.035 0.000 1.122 291 S HN 0.375 nan 8.310 nan 0.000 0.468 292 P HA 0.031 nan 4.420 nan 0.000 0.221 292 P C 0.121 177.455 177.300 0.056 0.000 1.150 292 P CA 0.692 63.814 63.100 0.037 0.000 0.800 292 P CB 0.116 31.831 31.700 0.026 0.000 0.787 293 S N -2.768 112.966 115.700 0.056 0.000 2.599 293 S HA 0.326 4.724 4.470 -0.121 0.000 0.287 293 S C 0.488 175.150 174.600 0.103 0.000 1.105 293 S CA -0.641 57.612 58.200 0.089 0.000 0.899 293 S CB 0.952 64.171 63.200 0.033 0.000 1.100 293 S HN -0.089 nan 8.310 nan 0.000 0.482 294 H N 1.495 120.503 119.070 -0.104 0.000 2.421 294 H HA -0.027 4.455 4.556 -0.123 0.000 0.298 294 H C 2.443 177.556 175.328 -0.358 0.000 1.087 294 H CA 2.382 58.304 56.048 -0.210 0.000 1.330 294 H CB -0.586 29.017 29.762 -0.265 0.000 1.388 294 H HN 0.893 nan 8.280 nan 0.000 0.526 295 T N -1.537 112.946 114.554 -0.118 0.000 2.812 295 T HA -0.149 4.128 4.350 -0.121 0.000 0.264 295 T C 1.977 176.659 174.700 -0.030 0.000 1.042 295 T CA 1.420 63.448 62.100 -0.121 0.000 1.140 295 T CB -0.028 68.799 68.868 -0.069 0.000 0.870 295 T HN 0.267 nan 8.240 nan 0.000 0.445 296 E N 1.334 121.530 120.200 -0.007 0.000 2.152 296 E HA -0.042 4.235 4.350 -0.121 0.000 0.192 296 E C 2.179 178.800 176.600 0.035 0.000 0.983 296 E CA 1.440 57.848 56.400 0.013 0.000 0.818 296 E CB -0.902 28.807 29.700 0.015 0.000 0.758 296 E HN 0.557 nan 8.360 nan 0.000 0.467 297 T N -0.105 114.476 114.554 0.046 0.000 2.777 297 T HA -0.102 4.175 4.350 -0.121 0.000 0.266 297 T C 1.229 175.999 174.700 0.117 0.000 1.040 297 T CA 1.407 63.558 62.100 0.085 0.000 1.141 297 T CB -0.463 68.449 68.868 0.072 0.000 0.868 297 T HN 0.284 nan 8.240 nan 0.000 0.444 298 H N 1.014 120.050 119.070 -0.056 0.000 2.352 298 H HA 0.033 4.515 4.556 -0.122 0.000 0.299 298 H C 2.409 177.670 175.328 -0.111 0.000 1.097 298 H CA 1.340 57.334 56.048 -0.089 0.000 1.311 298 H CB -0.221 29.507 29.762 -0.057 0.000 1.377 298 H HN 0.210 nan 8.280 nan 0.000 0.504 299 R N 0.838 121.373 120.500 0.058 0.000 2.075 299 R HA -0.076 4.192 4.340 -0.121 0.000 0.232 299 R C 2.151 178.411 176.300 -0.067 0.000 1.126 299 R CA 1.192 57.286 56.100 -0.010 0.000 0.963 299 R CB 0.066 30.365 30.300 -0.002 0.000 0.858 299 R HN 0.255 nan 8.270 nan 0.000 0.435 300 R N 0.077 120.540 120.500 -0.061 0.000 2.096 300 R HA -0.072 4.196 4.340 -0.121 0.000 0.235 300 R C 2.350 178.403 176.300 -0.411 0.000 1.127 300 R CA 1.527 57.567 56.100 -0.100 0.000 0.968 300 R CB -0.286 30.059 30.300 0.075 0.000 0.861 300 R HN 0.299 nan 8.270 nan 0.000 0.440 301 I N -0.157 120.094 120.570 -0.532 0.000 2.142 301 I HA -0.242 3.856 4.170 -0.121 0.000 0.240 301 I C 2.387 178.235 176.117 -0.447 0.000 1.078 301 I CA 1.045 61.870 61.300 -0.792 0.000 1.343 301 I CB -0.263 37.439 38.000 -0.496 0.000 1.046 301 I HN 0.021 nan 8.210 nan 0.000 0.405 302 V N 1.024 120.775 119.914 -0.272 0.000 2.913 302 V HA -0.190 3.858 4.120 -0.121 0.000 0.260 302 V C 1.249 177.306 176.094 -0.062 0.000 1.098 302 V CA 2.011 64.240 62.300 -0.119 0.000 1.121 302 V CB -0.733 31.040 31.823 -0.084 0.000 0.714 302 V HN 0.446 nan 8.190 nan 0.000 0.487 303 N N -0.593 118.033 118.700 -0.124 0.000 2.236 303 N HA 0.174 4.842 4.740 -0.121 0.000 0.196 303 N C 0.249 175.710 175.510 -0.081 0.000 1.114 303 N CA 0.474 53.458 53.050 -0.111 0.000 0.859 303 N CB 0.743 39.177 38.487 -0.090 0.000 0.982 303 N HN 0.190 nan 8.380 nan 0.000 0.493 304 V N 1.395 121.250 119.914 -0.099 0.000 5.726 304 V HA -0.261 3.787 4.120 -0.121 0.000 0.260 304 V C 0.006 176.132 176.094 0.053 0.000 0.657 304 V CA 0.965 63.255 62.300 -0.016 0.000 0.584 304 V CB -1.692 30.221 31.823 0.151 0.000 0.241 304 V HN 0.439 nan 8.190 nan 0.000 0.652 305 D N 1.421 121.850 120.400 0.047 0.000 2.671 305 D HA 0.289 4.857 4.640 -0.121 0.000 0.228 305 D C 0.017 176.409 176.300 0.152 0.000 1.102 305 D CA -0.358 53.695 54.000 0.087 0.000 1.044 305 D CB 0.216 41.048 40.800 0.054 0.000 1.113 305 D HN 0.494 nan 8.370 nan 0.000 0.480 306 L N 2.364 123.611 121.223 0.041 0.000 2.313 306 L HA 0.325 4.593 4.340 -0.121 0.000 0.282 306 L C -0.353 176.290 176.870 -0.379 0.000 1.092 306 L CA 0.122 54.802 54.840 -0.268 0.000 0.831 306 L CB 0.536 42.367 42.059 -0.380 0.000 1.159 306 L HN 0.060 nan 8.230 nan 0.000 0.442 307 K N 6.501 126.677 120.400 -0.374 0.000 2.527 307 K HA 0.320 4.568 4.320 -0.121 0.000 0.240 307 K C -1.097 175.400 176.600 -0.172 0.000 0.989 307 K CA -0.268 55.883 56.287 -0.227 0.000 0.985 307 K CB 0.772 33.214 32.500 -0.098 0.000 1.221 307 K HN 0.354 nan 8.250 nan 0.000 0.458 308 F N 3.282 123.222 119.950 -0.016 0.000 2.504 308 F HA 0.149 4.603 4.527 -0.121 0.000 0.369 308 F C -1.425 174.261 175.800 -0.191 0.000 1.082 308 F CA -1.739 56.203 58.000 -0.096 0.000 1.216 308 F CB 0.204 39.122 39.000 -0.138 0.000 1.108 308 F HN 0.232 nan 8.300 nan 0.000 0.554 309 P HA 0.063 nan 4.420 nan 0.000 0.269 309 P C -2.022 175.058 177.300 -0.367 0.000 1.209 309 P CA -0.898 62.022 63.100 -0.299 0.000 0.776 309 P CB 0.369 31.699 31.700 -0.617 0.000 0.876 310 P HA -0.139 nan 4.420 nan 0.000 0.219 310 P C 0.866 178.108 177.300 -0.097 0.000 1.146 310 P CA 1.081 64.122 63.100 -0.099 0.000 0.808 310 P CB -0.363 31.342 31.700 0.009 0.000 0.779 311 F N -2.174 117.761 119.950 -0.026 0.000 2.748 311 F HA 0.163 4.617 4.527 -0.122 0.000 0.299 311 F C 0.591 176.358 175.800 -0.055 0.000 1.154 311 F CA -0.333 57.647 58.000 -0.033 0.000 1.446 311 F CB -1.198 37.787 39.000 -0.026 0.000 1.112 311 F HN -0.272 nan 8.300 nan 0.000 0.584 312 L N 2.119 123.087 121.223 -0.426 0.000 2.426 312 L HA 0.197 4.464 4.340 -0.121 0.000 0.271 312 L C 1.006 177.758 176.870 -0.197 0.000 1.169 312 L CA -0.661 53.994 54.840 -0.307 0.000 0.836 312 L CB 0.850 42.599 42.059 -0.518 0.000 1.112 312 L HN 0.321 nan 8.230 nan 0.000 0.465 313 S N 0.334 115.955 115.700 -0.132 0.000 2.593 313 S HA 0.050 4.448 4.470 -0.121 0.000 0.269 313 S C 0.558 175.030 174.600 -0.213 0.000 1.334 313 S CA -0.745 57.399 58.200 -0.093 0.000 1.015 313 S CB 1.111 64.333 63.200 0.037 0.000 0.912 313 S HN 0.584 nan 8.310 nan 0.000 0.541 314 D N 1.992 122.309 120.400 -0.138 0.000 2.144 314 D HA 0.024 4.591 4.640 -0.121 0.000 0.199 314 D C 2.098 178.286 176.300 -0.187 0.000 0.984 314 D CA 1.630 55.532 54.000 -0.162 0.000 0.834 314 D CB -0.945 39.812 40.800 -0.073 0.000 0.955 314 D HN 0.772 nan 8.370 nan 0.000 0.465 315 G N 0.459 109.192 108.800 -0.113 0.000 2.402 315 G HA2 -0.238 3.650 3.960 -0.121 0.000 0.216 315 G HA3 -0.238 3.650 3.960 -0.121 0.000 0.216 315 G C 1.749 176.309 174.900 -0.566 0.000 1.162 315 G CA 1.443 46.505 45.100 -0.063 0.000 0.777 315 G HN 0.421 nan 8.290 nan 0.000 0.539 316 S N 0.734 115.792 115.700 -1.070 0.000 2.383 316 S HA -0.041 4.357 4.470 -0.121 0.000 0.227 316 S C 2.101 176.171 174.600 -0.884 0.000 1.026 316 S CA 1.465 58.777 58.200 -1.480 0.000 0.981 316 S CB -0.262 62.203 63.200 -1.225 0.000 0.818 316 S HN 0.427 nan 8.310 nan 0.000 0.472 317 K N 1.014 120.946 120.400 -0.780 0.000 2.148 317 K HA -0.093 4.154 4.320 -0.121 0.000 0.204 317 K C 1.946 178.231 176.600 -0.524 0.000 1.050 317 K CA 1.488 57.195 56.287 -0.967 0.000 0.942 317 K CB -0.337 31.460 32.500 -1.172 0.000 0.724 317 K HN 0.479 nan 8.250 nan 0.000 0.446 318 D N 0.962 121.162 120.400 -0.334 0.000 2.097 318 D HA -0.171 4.397 4.640 -0.121 0.000 0.195 318 D C 1.823 178.049 176.300 -0.123 0.000 0.989 318 D CA 0.698 54.634 54.000 -0.107 0.000 0.827 318 D CB 0.063 40.907 40.800 0.074 0.000 0.966 318 D HN -0.008 nan 8.370 nan 0.000 0.456 319 L N 0.344 121.341 121.223 -0.376 0.000 2.017 319 L HA -0.049 4.219 4.340 -0.121 0.000 0.208 319 L C 2.100 178.825 176.870 -0.242 0.000 1.073 319 L CA 1.546 56.087 54.840 -0.499 0.000 0.745 319 L CB -0.598 41.015 42.059 -0.742 0.000 0.894 319 L HN 0.204 nan 8.230 nan 0.000 0.432 320 I N -0.949 119.476 120.570 -0.242 0.000 2.163 320 I HA -0.312 3.785 4.170 -0.121 0.000 0.243 320 I C 2.398 178.525 176.117 0.016 0.000 1.085 320 I CA 1.522 62.774 61.300 -0.079 0.000 1.347 320 I CB -0.493 37.541 38.000 0.058 0.000 1.044 320 I HN 0.211 nan 8.210 nan 0.000 0.408 321 S N 0.309 116.068 115.700 0.098 0.000 2.400 321 S HA -0.186 4.212 4.470 -0.121 0.000 0.232 321 S C 1.889 176.531 174.600 0.069 0.000 1.025 321 S CA 1.283 59.565 58.200 0.137 0.000 0.993 321 S CB -0.199 63.101 63.200 0.167 0.000 0.808 321 S HN 0.385 nan 8.310 nan 0.000 0.478 322 K N 0.405 120.830 120.400 0.041 0.000 2.366 322 K HA 0.169 4.417 4.320 -0.121 0.000 0.198 322 K C 1.624 178.258 176.600 0.057 0.000 1.044 322 K CA 0.491 56.817 56.287 0.064 0.000 0.973 322 K CB -0.033 32.518 32.500 0.086 0.000 0.767 322 K HN 0.311 nan 8.250 nan 0.000 0.475 323 L N 0.244 121.470 121.223 0.006 0.000 2.253 323 L HA 0.046 4.314 4.340 -0.121 0.000 0.205 323 L C 0.972 177.817 176.870 -0.043 0.000 1.078 323 L CA 0.323 55.160 54.840 -0.005 0.000 0.805 323 L CB 0.128 42.151 42.059 -0.059 0.000 0.963 323 L HN 0.067 nan 8.230 nan 0.000 0.459 324 L N 2.044 123.170 121.223 -0.162 0.000 2.533 324 L HA 0.138 4.405 4.340 -0.121 0.000 0.239 324 L C -0.125 176.781 176.870 0.061 0.000 1.376 324 L CA -0.119 54.499 54.840 -0.371 0.000 1.240 324 L CB -0.574 41.171 42.059 -0.523 0.000 1.487 324 L HN 0.143 nan 8.230 nan 0.000 0.419 325 R N -0.323 120.331 120.500 0.256 0.000 2.407 325 R HA 0.084 4.352 4.340 -0.121 0.000 0.303 325 R C 0.572 177.095 176.300 0.371 0.000 0.981 325 R CA -0.615 55.659 56.100 0.290 0.000 0.905 325 R CB 1.181 31.617 30.300 0.226 0.000 1.099 325 R HN 0.182 nan 8.270 nan 0.000 0.459 326 Y N 2.453 122.819 120.300 0.110 0.000 2.165 326 Y HA -0.172 4.306 4.550 -0.120 0.000 0.286 326 Y C 0.532 176.299 175.900 -0.223 0.000 1.155 326 Y CA 1.689 59.712 58.100 -0.127 0.000 1.164 326 Y CB 0.215 38.482 38.460 -0.321 0.000 0.978 326 Y HN 0.420 nan 8.280 nan 0.000 0.513 327 H N 1.275 120.440 119.070 0.157 0.000 2.723 327 H HA 0.115 4.599 4.556 -0.120 0.000 0.294 327 H C -1.665 173.681 175.328 0.030 0.000 1.079 327 H CA -1.936 54.144 56.048 0.052 0.000 1.411 327 H CB 1.005 30.846 29.762 0.133 0.000 1.439 327 H HN 0.209 nan 8.280 nan 0.000 0.474 328 P HA -0.118 nan 4.420 nan 0.000 0.216 328 P C -1.272 176.095 177.300 0.111 0.000 1.153 328 P CA 1.187 64.331 63.100 0.072 0.000 0.858 328 P CB -0.546 31.163 31.700 0.015 0.000 0.789 329 P HA -0.121 nan 4.420 nan 0.000 0.222 329 P C 1.195 178.558 177.300 0.105 0.000 1.147 329 P CA 1.413 64.567 63.100 0.091 0.000 0.790 329 P CB -0.512 31.226 31.700 0.063 0.000 0.780 330 Q N -1.336 118.549 119.800 0.142 0.000 2.360 330 Q HA 0.089 4.357 4.340 -0.121 0.000 0.202 330 Q C 0.467 176.552 176.000 0.141 0.000 0.915 330 Q CA -0.013 55.873 55.803 0.139 0.000 0.943 330 Q CB 0.117 28.958 28.738 0.173 0.000 1.064 330 Q HN 0.340 nan 8.270 nan 0.000 0.511 331 R N 1.046 121.635 120.500 0.149 0.000 2.543 331 R HA 0.116 4.384 4.340 -0.121 0.000 0.277 331 R C -0.252 176.126 176.300 0.130 0.000 1.074 331 R CA -0.473 55.716 56.100 0.147 0.000 1.076 331 R CB 0.404 30.805 30.300 0.169 0.000 0.993 331 R HN 0.014 nan 8.270 nan 0.000 0.459 332 L N 4.967 126.263 121.223 0.121 0.000 2.513 332 L HA 0.122 4.390 4.340 -0.121 0.000 0.272 332 L C -2.199 174.748 176.870 0.129 0.000 1.187 332 L CA -1.156 53.756 54.840 0.120 0.000 0.895 332 L CB 0.228 42.357 42.059 0.117 0.000 1.147 332 L HN 0.455 nan 8.230 nan 0.000 0.483 333 P HA 0.082 nan 4.420 nan 0.000 0.272 333 P C 0.874 178.264 177.300 0.150 0.000 1.240 333 P CA -0.271 62.918 63.100 0.149 0.000 0.791 333 P CB 0.564 32.351 31.700 0.145 0.000 0.978 334 L N 0.540 121.866 121.223 0.172 0.000 2.079 334 L HA -0.214 4.054 4.340 -0.121 0.000 0.210 334 L C 2.157 179.101 176.870 0.123 0.000 1.081 334 L CA 1.605 56.536 54.840 0.152 0.000 0.752 334 L CB -0.638 41.526 42.059 0.175 0.000 0.896 334 L HN 0.415 nan 8.230 nan 0.000 0.433 335 K N 0.187 120.661 120.400 0.122 0.000 2.097 335 K HA -0.101 4.147 4.320 -0.121 0.000 0.206 335 K C 2.093 178.735 176.600 0.070 0.000 1.049 335 K CA 1.379 57.687 56.287 0.035 0.000 0.933 335 K CB -0.599 31.921 32.500 0.033 0.000 0.717 335 K HN 0.414 nan 8.250 nan 0.000 0.442 336 G N 0.888 109.750 108.800 0.104 0.000 2.422 336 G HA2 -0.178 3.709 3.960 -0.121 0.000 0.218 336 G HA3 -0.178 3.709 3.960 -0.121 0.000 0.218 336 G C 1.675 176.672 174.900 0.161 0.000 1.146 336 G CA 0.608 45.782 45.100 0.123 0.000 0.769 336 G HN 0.107 nan 8.290 nan 0.000 0.547 337 V N 1.131 121.133 119.914 0.146 0.000 2.307 337 V HA -0.181 3.866 4.120 -0.121 0.000 0.245 337 V C 2.889 179.082 176.094 0.165 0.000 1.045 337 V CA 1.984 64.379 62.300 0.158 0.000 1.024 337 V CB -0.416 31.481 31.823 0.124 0.000 0.651 337 V HN 0.367 nan 8.190 nan 0.000 0.449 338 M N -0.368 119.301 119.600 0.115 0.000 2.213 338 M HA -0.183 4.224 4.480 -0.121 0.000 0.263 338 M C 1.786 178.139 176.300 0.088 0.000 1.062 338 M CA 1.724 57.077 55.300 0.088 0.000 1.105 338 M CB -0.386 32.239 32.600 0.042 0.000 1.385 338 M HN 0.434 nan 8.290 nan 0.000 0.417 339 E N -1.341 118.918 120.200 0.098 0.000 2.474 339 E HA 0.022 4.300 4.350 -0.121 0.000 0.195 339 E C 0.437 177.101 176.600 0.108 0.000 1.039 339 E CA -0.188 56.260 56.400 0.079 0.000 0.881 339 E CB 0.045 29.777 29.700 0.053 0.000 0.970 339 E HN 0.382 nan 8.360 nan 0.000 0.486 340 H N 1.889 121.008 119.070 0.083 0.000 2.928 340 H HA 0.005 4.489 4.556 -0.120 0.000 0.338 340 H C -1.763 173.633 175.328 0.114 0.000 1.047 340 H CA -1.326 54.789 56.048 0.110 0.000 1.435 340 H CB 1.296 31.153 29.762 0.158 0.000 1.428 340 H HN -0.143 nan 8.280 nan 0.000 0.590 341 P HA -0.166 nan 4.420 nan 0.000 0.216 341 P C 1.373 178.789 177.300 0.193 0.000 1.150 341 P CA 1.331 64.429 63.100 -0.003 0.000 0.843 341 P CB -0.161 31.479 31.700 -0.100 0.000 0.787 342 W N -0.082 121.387 121.300 0.283 0.000 2.388 342 W HA -0.134 4.453 4.660 -0.122 0.000 0.294 342 W C 1.835 178.437 176.519 0.139 0.000 1.212 342 W CA 1.095 58.566 57.345 0.210 0.000 1.271 342 W CB -0.788 28.806 29.460 0.224 0.000 1.126 342 W HN -0.310 nan 8.180 nan 0.000 0.535 343 V N 1.551 121.612 119.914 0.246 0.000 2.307 343 V HA -0.291 3.756 4.120 -0.121 0.000 0.245 343 V C 2.576 178.595 176.094 -0.125 0.000 1.045 343 V CA 2.012 64.275 62.300 -0.062 0.000 1.024 343 V CB -0.843 31.061 31.823 0.135 0.000 0.651 343 V HN 0.022 nan 8.190 nan 0.000 0.449 344 K N 0.528 120.915 120.400 -0.022 0.000 2.057 344 K HA -0.094 4.154 4.320 -0.121 0.000 0.207 344 K C 2.220 178.762 176.600 -0.097 0.000 1.049 344 K CA 1.661 57.919 56.287 -0.048 0.000 0.931 344 K CB -0.718 31.774 32.500 -0.013 0.000 0.714 344 K HN 0.485 nan 8.250 nan 0.000 0.440 345 A N 1.480 124.235 122.820 -0.110 0.000 2.014 345 A HA -0.081 4.167 4.320 -0.121 0.000 0.218 345 A C 1.702 179.164 177.584 -0.203 0.000 1.163 345 A CA 1.194 53.156 52.037 -0.125 0.000 0.652 345 A CB -0.089 18.867 19.000 -0.074 0.000 0.808 345 A HN 0.285 nan 8.150 nan 0.000 0.449 346 N N -0.969 117.521 118.700 -0.349 0.000 2.332 346 N HA 0.040 4.708 4.740 -0.121 0.000 0.190 346 N C 0.438 175.733 175.510 -0.358 0.000 1.117 346 N CA 0.282 53.086 53.050 -0.411 0.000 0.883 346 N CB 0.240 38.299 38.487 -0.713 0.000 1.089 346 N HN 0.296 nan 8.380 nan 0.000 0.480 347 S N 1.200 116.703 115.700 -0.330 0.000 2.549 347 S HA 0.135 4.532 4.470 -0.121 0.000 0.283 347 S C 0.689 175.175 174.600 -0.191 0.000 1.320 347 S CA -0.025 58.024 58.200 -0.252 0.000 1.058 347 S CB 0.461 63.552 63.200 -0.181 0.000 0.882 347 S HN 0.084 nan 8.310 nan 0.000 0.498 348 R N 3.265 123.649 120.500 -0.193 0.000 2.748 348 R HA 0.170 4.438 4.340 -0.121 0.000 0.395 348 R C 0.125 176.341 176.300 -0.139 0.000 1.128 348 R CA -0.289 55.717 56.100 -0.157 0.000 1.042 348 R CB -0.055 30.141 30.300 -0.173 0.000 1.392 348 R HN 0.631 nan 8.270 nan 0.000 0.582 349 R N 1.020 121.449 120.500 -0.117 0.000 2.570 349 R HA 0.148 4.416 4.340 -0.121 0.000 0.277 349 R C -0.735 175.530 176.300 -0.059 0.000 1.039 349 R CA 0.331 56.381 56.100 -0.084 0.000 1.065 349 R CB 0.646 30.917 30.300 -0.049 0.000 0.964 349 R HN -0.166 nan 8.270 nan 0.000 0.428 350 V N 6.637 126.522 119.914 -0.048 0.000 2.588 350 V HA 0.296 4.344 4.120 -0.121 0.000 0.304 350 V C 0.072 176.158 176.094 -0.013 0.000 1.042 350 V CA -0.820 61.462 62.300 -0.031 0.000 0.877 350 V CB 1.924 33.727 31.823 -0.032 0.000 0.996 350 V HN 0.695 nan 8.190 nan 0.000 0.425 351 L N 6.429 127.647 121.223 -0.009 0.000 2.331 351 L HA 0.376 4.643 4.340 -0.121 0.000 0.278 351 L C -1.992 174.882 176.870 0.007 0.000 1.106 351 L CA -1.423 53.412 54.840 -0.007 0.000 0.824 351 L CB 1.248 43.297 42.059 -0.016 0.000 1.142 351 L HN 0.460 nan 8.230 nan 0.000 0.443 352 P HA 0.122 nan 4.420 nan 0.000 0.268 352 P C -2.403 174.919 177.300 0.036 0.000 1.208 352 P CA -0.778 62.347 63.100 0.041 0.000 0.777 352 P CB -0.165 31.568 31.700 0.055 0.000 0.875 353 P HA 0.059 nan 4.420 nan 0.000 0.266 353 P C -0.689 176.642 177.300 0.053 0.000 1.195 353 P CA 0.242 63.364 63.100 0.038 0.000 0.768 353 P CB 0.373 32.096 31.700 0.038 0.000 0.838 354 V N 3.149 123.089 119.914 0.043 0.000 2.850 354 V HA 0.241 4.289 4.120 -0.121 0.000 0.315 354 V C -0.195 175.949 176.094 0.082 0.000 1.064 354 V CA -0.783 61.560 62.300 0.070 0.000 0.979 354 V CB 1.238 33.091 31.823 0.050 0.000 1.039 354 V HN 0.410 nan 8.190 nan 0.000 0.452 355 Y N 2.763 123.071 120.300 0.015 0.000 2.411 355 Y HA 0.440 4.918 4.550 -0.120 0.000 0.333 355 Y C 0.377 176.280 175.900 0.005 0.000 1.186 355 Y CA 0.860 58.965 58.100 0.007 0.000 1.381 355 Y CB 0.381 38.840 38.460 -0.002 0.000 1.273 355 Y HN 0.770 nan 8.280 nan 0.000 0.546 356 Q N 1.922 121.109 119.800 -1.021 0.000 2.855 356 Q HA 0.406 4.673 4.340 -0.121 0.000 0.321 356 Q C -1.575 174.112 176.000 -0.521 0.000 0.764 356 Q CA 0.046 55.425 55.803 -0.707 0.000 1.031 356 Q CB -0.217 28.375 28.738 -0.243 0.000 1.242 356 Q HN 0.901 nan 8.270 nan 0.000 0.483 357 S N 0.000 115.533 115.700 -0.278 0.000 2.498 357 S HA 0.000 4.398 4.470 -0.121 0.000 0.327 357 S CA 0.000 nan 58.200 nan 0.000 1.107 357 S CB 0.000 nan 63.200 nan 0.000 0.593 357 S HN 0.000 nan 8.310 nan 0.000 0.517