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 2h1b_1_D DATA FIRST_RESID 39 DATA SEQUENCE GSDAPNFVLE DTNGKRIELS DLKGKGVFLN FWGTWCEPCK KQFPYMANQY DATA SEQUENCE KHFKSQGVEI VAVNVGESKI AVHNFMKSYG VNFPVVLDTD RQVLDAYDVS DATA SEQUENCE PLPTTFLINP EGKVVKVVTG TMTESMIHDY MNLIKPG 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 39 G C 0.000 174.910 174.900 0.016 0.000 0.946 39 G CA 0.000 45.111 45.100 0.019 0.000 0.502 40 S N 1.750 117.461 115.700 0.018 0.000 2.568 40 S HA 0.329 4.800 4.470 0.002 0.000 0.282 40 S C -0.310 174.289 174.600 -0.001 0.000 1.338 40 S CA -0.114 58.088 58.200 0.002 0.000 1.045 40 S CB 0.926 64.123 63.200 -0.005 0.000 0.873 40 S HN 0.288 nan 8.310 nan 0.000 0.516 41 D N 1.912 122.301 120.400 -0.020 0.000 2.458 41 D HA 0.334 4.975 4.640 0.002 0.000 0.243 41 D C 0.109 176.376 176.300 -0.054 0.000 1.146 41 D CA 0.333 54.317 54.000 -0.026 0.000 0.877 41 D CB 0.427 41.206 40.800 -0.035 0.000 1.176 41 D HN 0.594 nan 8.370 nan 0.000 0.461 42 A N 4.164 126.969 122.820 -0.025 0.000 2.404 42 A HA 0.382 4.703 4.320 0.002 0.000 0.273 42 A C -2.047 175.482 177.584 -0.092 0.000 1.144 42 A CA -1.184 50.830 52.037 -0.039 0.000 0.806 42 A CB -0.077 19.000 19.000 0.129 0.000 1.080 42 A HN 0.344 nan 8.150 nan 0.000 0.509 43 P HA -0.005 nan 4.420 nan 0.000 0.262 43 P C -0.041 177.299 177.300 0.067 0.000 1.182 43 P CA 0.099 63.085 63.100 -0.190 0.000 0.761 43 P CB 0.344 31.803 31.700 -0.402 0.000 0.795 44 N N 2.598 121.316 118.700 0.029 0.000 2.479 44 N HA 0.330 5.071 4.740 0.002 0.000 0.257 44 N C -0.868 174.729 175.510 0.145 0.000 1.232 44 N CA 0.187 53.239 53.050 0.003 0.000 0.920 44 N CB -0.061 38.401 38.487 -0.041 0.000 1.105 44 N HN 0.266 nan 8.380 nan 0.000 0.444 45 F N -0.369 119.631 119.950 0.082 0.000 2.645 45 F HA 0.686 5.215 4.527 0.002 0.000 0.310 45 F C -1.611 174.217 175.800 0.047 0.000 1.102 45 F CA -1.175 56.872 58.000 0.078 0.000 0.952 45 F CB 0.683 39.751 39.000 0.113 0.000 1.326 45 F HN 0.062 nan 8.300 nan 0.000 0.456 46 V N 3.632 123.743 119.914 0.329 0.000 2.483 46 V HA 0.682 4.803 4.120 0.002 0.000 0.297 46 V C -0.476 175.775 176.094 0.261 0.000 1.027 46 V CA -0.525 61.909 62.300 0.224 0.000 0.855 46 V CB 1.394 33.280 31.823 0.104 0.000 0.995 46 V HN 0.844 nan 8.190 nan 0.000 0.424 47 L N 2.878 124.261 121.223 0.266 0.000 2.322 47 L HA 0.656 4.997 4.340 0.002 0.000 0.252 47 L C -0.444 176.499 176.870 0.122 0.000 1.055 47 L CA -0.842 54.096 54.840 0.164 0.000 0.849 47 L CB 2.918 45.053 42.059 0.125 0.000 1.446 47 L HN 0.526 nan 8.230 nan 0.000 0.416 48 E N 0.586 120.836 120.200 0.083 0.000 2.191 48 E HA 0.216 4.567 4.350 0.002 0.000 0.278 48 E C -1.315 175.331 176.600 0.076 0.000 0.972 48 E CA -0.754 55.690 56.400 0.073 0.000 0.804 48 E CB 1.730 31.463 29.700 0.056 0.000 1.110 48 E HN 0.507 nan 8.360 nan 0.000 0.394 49 D N 0.491 120.939 120.400 0.081 0.000 2.380 49 D HA -0.071 4.570 4.640 0.002 0.000 0.254 49 D C 1.005 177.353 176.300 0.080 0.000 1.288 49 D CA -0.251 53.800 54.000 0.086 0.000 1.008 49 D CB 0.202 41.053 40.800 0.086 0.000 1.099 49 D HN 0.397 nan 8.370 nan 0.000 0.537 50 T N -3.348 111.261 114.554 0.091 0.000 3.160 50 T HA 0.008 4.359 4.350 0.002 0.000 0.257 50 T C 0.672 175.417 174.700 0.076 0.000 1.147 50 T CA 0.056 62.213 62.100 0.095 0.000 1.064 50 T CB -0.413 68.531 68.868 0.128 0.000 0.949 50 T HN 0.304 nan 8.240 nan 0.000 0.526 51 N N 0.902 119.640 118.700 0.065 0.000 2.236 51 N HA 0.244 4.985 4.740 0.002 0.000 0.196 51 N C 1.528 177.064 175.510 0.043 0.000 1.114 51 N CA 0.705 53.786 53.050 0.051 0.000 0.859 51 N CB 0.649 39.165 38.487 0.049 0.000 0.982 51 N HN 0.649 nan 8.380 nan 0.000 0.493 52 G N 1.170 109.998 108.800 0.047 0.000 2.175 52 G HA2 -0.295 3.666 3.960 0.002 0.000 0.244 52 G HA3 -0.295 3.666 3.960 0.002 0.000 0.244 52 G C 0.148 175.073 174.900 0.043 0.000 0.982 52 G CA 0.101 45.225 45.100 0.041 0.000 0.641 52 G HN 0.413 nan 8.290 nan 0.000 0.527 53 K N 0.871 121.299 120.400 0.048 0.000 2.322 53 K HA 0.421 4.742 4.320 0.002 0.000 0.283 53 K C 0.842 177.475 176.600 0.055 0.000 1.042 53 K CA -0.734 55.582 56.287 0.048 0.000 0.958 53 K CB 0.365 32.895 32.500 0.049 0.000 0.984 53 K HN 0.278 nan 8.250 nan 0.000 0.473 54 R N 5.057 125.586 120.500 0.049 0.000 2.401 54 R HA 0.132 4.473 4.340 0.002 0.000 0.299 54 R C -0.755 175.579 176.300 0.057 0.000 1.064 54 R CA 0.027 56.159 56.100 0.054 0.000 1.000 54 R CB 0.245 30.570 30.300 0.041 0.000 0.973 54 R HN 0.595 nan 8.270 nan 0.000 0.438 55 I N 3.995 124.613 120.570 0.080 0.000 2.410 55 I HA 0.204 4.375 4.170 0.002 0.000 0.286 55 I C -0.456 175.689 176.117 0.046 0.000 1.009 55 I CA -0.496 60.849 61.300 0.077 0.000 1.111 55 I CB 1.893 39.970 38.000 0.129 0.000 1.262 55 I HN 0.625 nan 8.210 nan 0.000 0.443 56 E N 5.458 125.629 120.200 -0.047 0.000 2.145 56 E HA 0.188 4.539 4.350 0.002 0.000 0.270 56 E C 0.486 176.909 176.600 -0.295 0.000 0.906 56 E CA -0.654 55.651 56.400 -0.158 0.000 0.761 56 E CB 1.716 31.364 29.700 -0.086 0.000 1.116 56 E HN 0.596 nan 8.360 nan 0.000 0.408 57 L N 4.389 125.219 121.223 -0.655 0.000 2.021 57 L HA -0.249 4.092 4.340 0.002 0.000 0.215 57 L C 2.091 178.794 176.870 -0.277 0.000 1.074 57 L CA 2.842 57.302 54.840 -0.632 0.000 0.760 57 L CB -0.696 40.771 42.059 -0.987 0.000 0.889 57 L HN 0.730 nan 8.230 nan 0.000 0.433 58 S N -1.884 113.685 115.700 -0.217 0.000 2.419 58 S HA -0.187 4.284 4.470 0.002 0.000 0.233 58 S C 1.671 176.223 174.600 -0.079 0.000 1.016 58 S CA 1.096 59.227 58.200 -0.115 0.000 0.974 58 S CB -0.821 62.327 63.200 -0.087 0.000 0.786 58 S HN 0.530 nan 8.310 nan 0.000 0.492 59 D N 1.677 122.027 120.400 -0.084 0.000 2.309 59 D HA 0.035 4.676 4.640 0.002 0.000 0.212 59 D C 1.293 177.573 176.300 -0.034 0.000 0.968 59 D CA 0.729 54.700 54.000 -0.048 0.000 0.882 59 D CB -0.253 40.523 40.800 -0.040 0.000 0.918 59 D HN 0.469 nan 8.370 nan 0.000 0.503 60 L N 0.046 121.242 121.223 -0.045 0.000 2.653 60 L HA 0.118 4.459 4.340 0.002 0.000 0.231 60 L C 0.692 177.557 176.870 -0.008 0.000 1.153 60 L CA -0.151 54.679 54.840 -0.017 0.000 0.933 60 L CB 0.092 42.144 42.059 -0.013 0.000 1.175 60 L HN -0.258 nan 8.230 nan 0.000 0.473 61 K N 0.663 121.053 120.400 -0.017 0.000 2.485 61 K HA 0.165 4.486 4.320 0.002 0.000 0.277 61 K C 1.236 177.838 176.600 0.003 0.000 0.990 61 K CA 0.907 57.190 56.287 -0.006 0.000 0.994 61 K CB 0.401 32.894 32.500 -0.012 0.000 0.906 61 K HN 0.251 nan 8.250 nan 0.000 0.488 62 G N 1.976 110.782 108.800 0.010 0.000 2.217 62 G HA2 -0.276 3.685 3.960 0.002 0.000 0.246 62 G HA3 -0.276 3.685 3.960 0.002 0.000 0.246 62 G C -0.170 174.744 174.900 0.022 0.000 0.990 62 G CA 0.109 45.217 45.100 0.014 0.000 0.627 62 G HN 0.523 nan 8.290 nan 0.000 0.522 63 K N 0.374 120.790 120.400 0.027 0.000 2.267 63 K HA 0.585 4.906 4.320 0.002 0.000 0.246 63 K C 0.644 177.272 176.600 0.046 0.000 0.954 63 K CA -0.371 55.940 56.287 0.040 0.000 0.824 63 K CB 1.879 34.406 32.500 0.046 0.000 1.167 63 K HN 0.296 nan 8.250 nan 0.000 0.431 64 G N 0.598 109.432 108.800 0.056 0.000 2.441 64 G HA2 0.325 4.286 3.960 0.002 0.000 0.243 64 G HA3 0.325 4.286 3.960 0.002 0.000 0.243 64 G C -0.605 174.342 174.900 0.079 0.000 1.281 64 G CA -0.333 44.804 45.100 0.063 0.000 0.854 64 G HN 0.258 nan 8.290 nan 0.000 0.560 65 V N 2.471 122.436 119.914 0.085 0.000 2.444 65 V HA 0.306 4.427 4.120 0.002 0.000 0.294 65 V C -0.826 175.344 176.094 0.127 0.000 1.022 65 V CA -0.727 61.635 62.300 0.102 0.000 0.850 65 V CB 1.560 33.432 31.823 0.081 0.000 0.992 65 V HN 0.662 nan 8.190 nan 0.000 0.426 66 F N 6.418 126.348 119.950 -0.033 0.000 2.377 66 F HA 0.575 5.103 4.527 0.001 0.000 0.360 66 F C -0.317 175.438 175.800 -0.074 0.000 1.147 66 F CA -0.548 57.414 58.000 -0.063 0.000 1.170 66 F CB 0.854 39.776 39.000 -0.130 0.000 1.339 66 F HN 0.430 nan 8.300 nan 0.000 0.552 67 L N 7.580 128.723 121.223 -0.133 0.000 2.264 67 L HA 0.356 4.697 4.340 0.002 0.000 0.287 67 L C -0.763 176.012 176.870 -0.158 0.000 1.039 67 L CA -0.000 54.775 54.840 -0.108 0.000 0.829 67 L CB 0.410 42.450 42.059 -0.032 0.000 1.211 67 L HN 0.592 nan 8.230 nan 0.000 0.427 68 N N 4.903 123.501 118.700 -0.170 0.000 2.446 68 N HA 0.278 5.019 4.740 0.002 0.000 0.265 68 N C -1.441 174.066 175.510 -0.005 0.000 0.975 68 N CA -0.483 52.553 53.050 -0.022 0.000 0.928 68 N CB 0.684 39.224 38.487 0.089 0.000 1.160 68 N HN 0.333 nan 8.380 nan 0.000 0.495 69 F N 4.503 124.526 119.950 0.122 0.000 2.411 69 F HA 0.461 4.989 4.527 0.001 0.000 0.350 69 F C 0.357 176.241 175.800 0.140 0.000 1.114 69 F CA -0.438 57.612 58.000 0.083 0.000 1.135 69 F CB 0.626 39.634 39.000 0.014 0.000 1.120 69 F HN 0.340 nan 8.300 nan 0.000 0.495 70 W N 2.107 123.402 121.300 -0.008 0.000 3.118 70 W HA 0.816 5.476 4.660 0.001 0.000 0.328 70 W C -1.264 174.972 176.519 -0.473 0.000 1.239 70 W CA -1.801 55.409 57.345 -0.225 0.000 1.176 70 W CB 1.393 30.742 29.460 -0.185 0.000 1.433 70 W HN 0.762 nan 8.180 nan 0.000 0.562 71 G N -0.047 108.270 108.800 -0.806 0.000 2.619 71 G HA2 0.428 4.388 3.960 0.002 0.000 0.296 71 G HA3 0.428 4.388 3.960 0.002 0.000 0.296 71 G C 0.490 174.674 174.900 -1.192 0.000 1.334 71 G CA -0.079 44.117 45.100 -1.506 0.000 0.934 71 G HN 0.757 nan 8.290 nan 0.000 0.476 72 T N -2.602 111.416 114.554 -0.894 0.000 2.977 72 T HA -0.162 4.189 4.350 0.002 0.000 0.271 72 T C 1.684 176.293 174.700 -0.152 0.000 1.105 72 T CA 1.938 63.711 62.100 -0.545 0.000 1.116 72 T CB -0.365 68.475 68.868 -0.047 0.000 0.878 72 T HN 0.793 nan 8.240 nan 0.000 0.509 73 W N 0.376 121.636 121.300 -0.067 0.000 3.139 73 W HA 0.512 5.173 4.660 0.001 0.000 0.260 73 W C -0.016 176.501 176.519 -0.005 0.000 1.312 73 W CA -1.539 55.805 57.345 -0.002 0.000 1.606 73 W CB -0.813 28.636 29.460 -0.018 0.000 1.118 73 W HN 0.045 nan 8.180 nan 0.000 0.675 74 C N 4.142 123.154 119.300 -0.480 0.000 2.520 74 C HA 0.110 4.571 4.460 0.002 0.000 0.369 74 C C 1.952 176.872 174.990 -0.117 0.000 1.244 74 C CA -0.477 58.372 59.018 -0.281 0.000 1.677 74 C CB -0.188 27.311 27.740 -0.402 0.000 2.324 74 C HN 0.325 nan 8.230 nan 0.000 0.557 75 E N 3.657 123.847 120.200 -0.016 0.000 2.070 75 E HA -0.166 4.185 4.350 0.002 0.000 0.197 75 E C -0.306 176.256 176.600 -0.063 0.000 1.004 75 E CA 1.756 58.142 56.400 -0.024 0.000 0.805 75 E CB -1.242 28.470 29.700 0.020 0.000 0.744 75 E HN 0.580 nan 8.360 nan 0.000 0.451 76 P HA -0.115 nan 4.420 nan 0.000 0.216 76 P C 1.358 178.613 177.300 -0.074 0.000 1.150 76 P CA 1.179 64.263 63.100 -0.028 0.000 0.837 76 P CB -0.125 31.582 31.700 0.012 0.000 0.786 77 C N -0.296 118.924 119.300 -0.134 0.000 2.411 77 C HA -0.126 4.335 4.460 0.002 0.000 0.279 77 C C 2.411 177.212 174.990 -0.314 0.000 1.288 77 C CA 0.775 59.641 59.018 -0.254 0.000 1.764 77 C CB -1.469 25.982 27.740 -0.483 0.000 1.974 77 C HN 0.315 nan 8.230 nan 0.000 0.498 78 K N 0.763 120.947 120.400 -0.361 0.000 2.097 78 K HA -0.144 4.177 4.320 0.002 0.000 0.206 78 K C 2.170 178.499 176.600 -0.452 0.000 1.049 78 K CA 1.045 56.851 56.287 -0.802 0.000 0.933 78 K CB -0.140 31.884 32.500 -0.793 0.000 0.717 78 K HN 0.373 nan 8.250 nan 0.000 0.442 79 K N 1.146 121.372 120.400 -0.290 0.000 2.137 79 K HA -0.039 4.282 4.320 0.002 0.000 0.202 79 K C 2.074 178.320 176.600 -0.589 0.000 1.052 79 K CA 1.210 57.282 56.287 -0.360 0.000 0.961 79 K CB 0.156 32.526 32.500 -0.216 0.000 0.741 79 K HN 0.220 nan 8.250 nan 0.000 0.452 80 Q N -0.752 118.899 119.800 -0.248 0.000 2.245 80 Q HA -0.018 4.323 4.340 0.002 0.000 0.201 80 Q C 1.812 177.884 176.000 0.120 0.000 0.955 80 Q CA 0.685 56.453 55.803 -0.058 0.000 0.870 80 Q CB -0.030 28.804 28.738 0.160 0.000 0.945 80 Q HN 0.086 nan 8.270 nan 0.000 0.461 81 F N 0.980 120.868 119.950 -0.104 0.000 2.069 81 F HA -0.127 4.401 4.527 0.002 0.000 0.298 81 F C -0.697 175.153 175.800 0.083 0.000 1.113 81 F CA 0.732 58.763 58.000 0.052 0.000 1.214 81 F CB -1.712 37.322 39.000 0.057 0.000 0.978 81 F HN 0.083 nan 8.300 nan 0.000 0.474 82 P HA -0.187 nan 4.420 nan 0.000 0.216 82 P C 1.474 178.872 177.300 0.163 0.000 1.150 82 P CA 1.598 64.746 63.100 0.080 0.000 0.837 82 P CB -0.283 31.411 31.700 -0.009 0.000 0.786 83 Y N -1.214 119.147 120.300 0.101 0.000 2.181 83 Y HA -0.095 4.456 4.550 0.002 0.000 0.288 83 Y C 2.524 178.434 175.900 0.017 0.000 1.146 83 Y CA 0.578 58.712 58.100 0.057 0.000 1.164 83 Y CB -1.741 36.747 38.460 0.047 0.000 0.982 83 Y HN -0.070 nan 8.280 nan 0.000 0.515 84 M N -0.470 119.200 119.600 0.117 0.000 2.086 84 M HA -0.205 4.276 4.480 0.002 0.000 0.261 84 M C 2.512 178.804 176.300 -0.013 0.000 1.067 84 M CA 1.814 57.015 55.300 -0.164 0.000 1.116 84 M CB -0.499 31.789 32.600 -0.520 0.000 1.348 84 M HN 0.271 nan 8.290 nan 0.000 0.407 85 A N 0.473 123.424 122.820 0.219 0.000 1.883 85 A HA -0.243 4.078 4.320 0.002 0.000 0.217 85 A C 1.863 179.590 177.584 0.238 0.000 1.186 85 A CA 2.420 54.640 52.037 0.304 0.000 0.624 85 A CB -1.090 18.034 19.000 0.207 0.000 0.822 85 A HN 0.534 nan 8.150 nan 0.000 0.444 86 N N -0.675 118.140 118.700 0.192 0.000 2.104 86 N HA -0.163 4.578 4.740 0.002 0.000 0.190 86 N C 1.900 177.521 175.510 0.186 0.000 1.024 86 N CA 1.773 54.922 53.050 0.166 0.000 0.853 86 N CB -0.195 38.383 38.487 0.152 0.000 1.008 86 N HN 0.433 nan 8.380 nan 0.000 0.424 87 Q N -1.007 118.916 119.800 0.205 0.000 2.172 87 Q HA -0.108 4.233 4.340 0.002 0.000 0.200 87 Q C 1.552 177.782 176.000 0.384 0.000 0.964 87 Q CA 0.731 56.717 55.803 0.304 0.000 0.855 87 Q CB -0.547 28.338 28.738 0.246 0.000 0.918 87 Q HN 0.547 nan 8.270 nan 0.000 0.444 88 Y N 2.260 122.628 120.300 0.113 0.000 2.256 88 Y HA -0.213 4.337 4.550 0.001 0.000 0.288 88 Y C 1.888 177.859 175.900 0.118 0.000 1.155 88 Y CA 1.311 59.470 58.100 0.099 0.000 1.203 88 Y CB 0.016 38.522 38.460 0.076 0.000 0.980 88 Y HN 0.021 nan 8.280 nan 0.000 0.530 89 K N -1.425 119.049 120.400 0.122 0.000 2.113 89 K HA -0.284 4.037 4.320 0.002 0.000 0.208 89 K C 1.953 178.541 176.600 -0.019 0.000 1.047 89 K CA 1.915 58.210 56.287 0.014 0.000 0.928 89 K CB -0.398 32.142 32.500 0.066 0.000 0.716 89 K HN 0.457 nan 8.250 nan 0.000 0.446 90 H N -0.878 118.152 119.070 -0.067 0.000 2.384 90 H HA 0.035 4.592 4.556 0.002 0.000 0.300 90 H C 1.334 176.496 175.328 -0.277 0.000 1.057 90 H CA 1.272 57.199 56.048 -0.201 0.000 1.370 90 H CB 0.166 29.766 29.762 -0.270 0.000 1.417 90 H HN 0.052 nan 8.280 nan 0.000 0.527 91 F N 0.356 120.224 119.950 -0.137 0.000 2.619 91 F HA 0.198 4.725 4.527 0.001 0.000 0.293 91 F C 2.365 178.050 175.800 -0.191 0.000 1.119 91 F CA 0.230 58.121 58.000 -0.181 0.000 1.445 91 F CB 0.063 39.039 39.000 -0.039 0.000 1.119 91 F HN 0.066 nan 8.300 nan 0.000 0.573 92 K N 0.645 120.956 120.400 -0.148 0.000 2.044 92 K HA -0.209 4.112 4.320 0.002 0.000 0.210 92 K C 2.137 178.648 176.600 -0.147 0.000 1.049 92 K CA 1.942 58.063 56.287 -0.276 0.000 0.927 92 K CB -0.268 31.790 32.500 -0.738 0.000 0.713 92 K HN 0.313 nan 8.250 nan 0.000 0.443 93 S N 0.101 115.695 115.700 -0.177 0.000 2.555 93 S HA -0.060 4.411 4.470 0.002 0.000 0.230 93 S C 1.265 175.798 174.600 -0.111 0.000 0.978 93 S CA 0.479 58.598 58.200 -0.135 0.000 0.934 93 S CB 0.072 63.182 63.200 -0.148 0.000 0.766 93 S HN 0.365 nan 8.310 nan 0.000 0.533 94 Q N 0.645 120.380 119.800 -0.107 0.000 2.246 94 Q HA 0.313 4.654 4.340 0.002 0.000 0.202 94 Q C 0.813 176.828 176.000 0.026 0.000 0.883 94 Q CA 0.168 55.938 55.803 -0.056 0.000 0.952 94 Q CB 0.398 29.082 28.738 -0.091 0.000 1.078 94 Q HN 0.756 nan 8.270 nan 0.000 0.493 95 G N 0.753 109.567 108.800 0.024 0.000 2.149 95 G HA2 -0.218 3.743 3.960 0.002 0.000 0.235 95 G HA3 -0.218 3.743 3.960 0.002 0.000 0.235 95 G C -0.144 174.802 174.900 0.076 0.000 1.018 95 G CA -0.098 45.028 45.100 0.044 0.000 0.728 95 G HN 0.216 nan 8.290 nan 0.000 0.508 96 V N 0.186 120.165 119.914 0.108 0.000 2.384 96 V HA 0.662 4.783 4.120 0.002 0.000 0.287 96 V C 0.137 176.341 176.094 0.183 0.000 1.020 96 V CA -0.789 61.584 62.300 0.122 0.000 0.850 96 V CB 1.783 33.661 31.823 0.091 0.000 0.987 96 V HN 0.409 nan 8.190 nan 0.000 0.436 97 E N 4.066 124.367 120.200 0.168 0.000 2.214 97 E HA 0.608 4.959 4.350 0.002 0.000 0.274 97 E C -0.992 175.681 176.600 0.123 0.000 0.977 97 E CA -0.439 56.087 56.400 0.211 0.000 0.827 97 E CB 1.535 31.321 29.700 0.144 0.000 1.130 97 E HN 0.574 nan 8.360 nan 0.000 0.394 98 I N 3.261 123.817 120.570 -0.023 0.000 2.392 98 I HA 0.332 4.503 4.170 0.002 0.000 0.295 98 I C -0.792 175.271 176.117 -0.090 0.000 0.985 98 I CA -1.059 60.134 61.300 -0.178 0.000 1.221 98 I CB 1.660 39.250 38.000 -0.684 0.000 1.366 98 I HN 0.211 nan 8.210 nan 0.000 0.467 99 V N 5.886 125.786 119.914 -0.025 0.000 2.409 99 V HA 0.466 4.587 4.120 0.002 0.000 0.290 99 V C 0.123 176.194 176.094 -0.038 0.000 1.017 99 V CA -0.584 61.724 62.300 0.013 0.000 0.841 99 V CB 1.516 33.401 31.823 0.102 0.000 1.003 99 V HN 0.816 nan 8.190 nan 0.000 0.426 100 A N 5.330 128.176 122.820 0.042 0.000 2.366 100 A HA 0.669 4.990 4.320 0.002 0.000 0.322 100 A C -0.265 177.520 177.584 0.335 0.000 1.397 100 A CA -0.368 51.769 52.037 0.166 0.000 0.984 100 A CB 0.498 19.588 19.000 0.151 0.000 1.149 100 A HN 0.656 nan 8.150 nan 0.000 0.540 101 V N 4.940 124.874 119.914 0.032 0.000 2.372 101 V HA 0.063 4.184 4.120 0.002 0.000 0.261 101 V C 0.774 176.711 176.094 -0.262 0.000 1.055 101 V CA -0.623 61.534 62.300 -0.239 0.000 0.930 101 V CB 0.382 31.690 31.823 -0.858 0.000 1.031 101 V HN 0.920 nan 8.190 nan 0.000 0.479 102 N N 4.039 122.532 118.700 -0.345 0.000 2.497 102 N HA 0.079 4.820 4.740 0.002 0.000 0.271 102 N C 0.303 175.518 175.510 -0.491 0.000 1.142 102 N CA -0.415 52.089 53.050 -0.909 0.000 0.965 102 N CB 1.949 39.938 38.487 -0.830 0.000 1.077 102 N HN 0.560 nan 8.380 nan 0.000 0.462 103 V N 1.699 121.325 119.914 -0.480 0.000 2.346 103 V HA 0.382 4.503 4.120 0.002 0.000 0.320 103 V C 1.209 177.250 176.094 -0.088 0.000 1.663 103 V CA 0.069 62.270 62.300 -0.166 0.000 1.667 103 V CB -0.659 31.132 31.823 -0.053 0.000 1.465 103 V HN 0.895 nan 8.190 nan 0.000 0.524 104 G N 0.969 109.703 108.800 -0.109 0.000 2.141 104 G HA2 -0.212 3.749 3.960 0.002 0.000 0.242 104 G HA3 -0.212 3.749 3.960 0.002 0.000 0.242 104 G C -0.034 174.843 174.900 -0.038 0.000 0.982 104 G CA 0.307 45.377 45.100 -0.050 0.000 0.662 104 G HN 0.709 nan 8.290 nan 0.000 0.527 105 E N 0.496 120.650 120.200 -0.076 0.000 2.351 105 E HA 0.534 4.885 4.350 0.002 0.000 0.255 105 E C 1.109 177.696 176.600 -0.021 0.000 1.188 105 E CA 0.036 56.416 56.400 -0.033 0.000 0.940 105 E CB 0.686 30.351 29.700 -0.058 0.000 1.094 105 E HN 0.505 nan 8.360 nan 0.000 0.474 106 S N 0.448 116.156 115.700 0.014 0.000 2.593 106 S HA 0.014 4.485 4.470 0.002 0.000 0.269 106 S C 0.965 175.593 174.600 0.047 0.000 1.334 106 S CA -0.431 57.785 58.200 0.028 0.000 1.015 106 S CB 1.329 64.553 63.200 0.039 0.000 0.912 106 S HN 0.594 nan 8.310 nan 0.000 0.541 107 K N 1.322 121.751 120.400 0.048 0.000 2.074 107 K HA -0.174 4.147 4.320 0.002 0.000 0.209 107 K C 1.700 178.367 176.600 0.112 0.000 1.048 107 K CA 2.388 58.717 56.287 0.069 0.000 0.926 107 K CB -0.907 31.617 32.500 0.040 0.000 0.713 107 K HN 0.828 nan 8.250 nan 0.000 0.444 108 I N -1.358 119.270 120.570 0.096 0.000 2.353 108 I HA 0.070 4.241 4.170 0.002 0.000 0.248 108 I C 2.211 178.445 176.117 0.196 0.000 1.119 108 I CA 1.390 62.772 61.300 0.137 0.000 1.417 108 I CB -1.003 37.051 38.000 0.090 0.000 1.078 108 I HN 0.078 nan 8.210 nan 0.000 0.421 109 A N 1.325 124.238 122.820 0.156 0.000 1.908 109 A HA -0.107 4.214 4.320 0.002 0.000 0.218 109 A C 2.437 180.168 177.584 0.244 0.000 1.181 109 A CA 2.386 54.529 52.037 0.177 0.000 0.627 109 A CB -1.286 17.791 19.000 0.128 0.000 0.818 109 A HN 0.327 nan 8.150 nan 0.000 0.445 110 V N 0.043 120.091 119.914 0.224 0.000 2.261 110 V HA -0.296 3.825 4.120 0.002 0.000 0.246 110 V C 2.574 178.903 176.094 0.393 0.000 1.047 110 V CA 2.204 64.708 62.300 0.341 0.000 1.015 110 V CB -1.048 30.928 31.823 0.254 0.000 0.642 110 V HN 0.840 nan 8.190 nan 0.000 0.446 111 H N 0.539 119.734 119.070 0.207 0.000 2.352 111 H HA -0.187 4.370 4.556 0.002 0.000 0.299 111 H C 2.193 177.614 175.328 0.154 0.000 1.097 111 H CA 2.092 58.233 56.048 0.155 0.000 1.311 111 H CB -0.008 29.813 29.762 0.099 0.000 1.377 111 H HN 0.386 nan 8.280 nan 0.000 0.504 112 N N 0.313 119.102 118.700 0.149 0.000 2.188 112 N HA -0.139 4.602 4.740 0.002 0.000 0.184 112 N C 1.897 177.462 175.510 0.092 0.000 1.018 112 N CA 0.881 53.971 53.050 0.067 0.000 0.858 112 N CB -0.805 37.776 38.487 0.157 0.000 0.989 112 N HN 0.319 nan 8.380 nan 0.000 0.426 113 F N 1.294 121.313 119.950 0.115 0.000 2.146 113 F HA 0.004 4.532 4.527 0.002 0.000 0.298 113 F C 2.237 178.112 175.800 0.124 0.000 1.096 113 F CA 1.026 59.144 58.000 0.197 0.000 1.275 113 F CB -0.078 39.106 39.000 0.306 0.000 1.008 113 F HN -0.065 nan 8.300 nan 0.000 0.480 114 M N -0.213 119.544 119.600 0.261 0.000 2.159 114 M HA -0.224 4.257 4.480 0.002 0.000 0.263 114 M C 2.125 178.357 176.300 -0.113 0.000 1.063 114 M CA 1.656 56.999 55.300 0.072 0.000 1.110 114 M CB -0.398 32.213 32.600 0.019 0.000 1.374 114 M HN -0.015 nan 8.290 nan 0.000 0.411 115 K N -0.332 119.951 120.400 -0.195 0.000 2.057 115 K HA -0.057 4.264 4.320 0.002 0.000 0.206 115 K C 2.073 178.512 176.600 -0.267 0.000 1.050 115 K CA 1.480 57.620 56.287 -0.245 0.000 0.935 115 K CB -0.032 32.288 32.500 -0.299 0.000 0.715 115 K HN 0.204 nan 8.250 nan 0.000 0.439 116 S N -0.166 115.314 115.700 -0.367 0.000 2.436 116 S HA -0.052 4.419 4.470 0.002 0.000 0.228 116 S C 0.662 174.729 174.600 -0.889 0.000 1.014 116 S CA 0.811 58.623 58.200 -0.647 0.000 0.950 116 S CB 0.006 62.703 63.200 -0.838 0.000 0.784 116 S HN 0.267 nan 8.310 nan 0.000 0.504 117 Y N 0.745 120.838 120.300 -0.345 0.000 2.720 117 Y HA 0.434 4.985 4.550 0.001 0.000 0.268 117 Y C 1.333 177.148 175.900 -0.141 0.000 1.142 117 Y CA -0.591 57.325 58.100 -0.308 0.000 1.193 117 Y CB 0.125 38.245 38.460 -0.566 0.000 1.176 117 Y HN 0.229 nan 8.280 nan 0.000 0.542 118 G N 0.297 109.049 108.800 -0.080 0.000 2.160 118 G HA2 -0.260 3.701 3.960 0.002 0.000 0.244 118 G HA3 -0.260 3.701 3.960 0.002 0.000 0.244 118 G C -0.137 174.689 174.900 -0.125 0.000 1.022 118 G CA 0.136 45.194 45.100 -0.069 0.000 0.741 118 G HN 0.154 nan 8.290 nan 0.000 0.508 119 V N 1.172 120.936 119.914 -0.250 0.000 2.637 119 V HA 0.393 4.513 4.120 0.002 0.000 0.296 119 V C 1.005 176.795 176.094 -0.507 0.000 1.046 119 V CA 0.584 62.490 62.300 -0.657 0.000 1.066 119 V CB 1.425 32.749 31.823 -0.831 0.000 0.968 119 V HN 0.703 nan 8.190 nan 0.000 0.483 120 N N 2.944 121.326 118.700 -0.531 0.000 2.232 120 N HA 0.143 4.884 4.740 0.002 0.000 0.240 120 N C -0.690 174.797 175.510 -0.038 0.000 1.307 120 N CA -0.365 52.594 53.050 -0.151 0.000 0.859 120 N CB 0.336 38.860 38.487 0.061 0.000 1.260 120 N HN 0.464 nan 8.380 nan 0.000 0.501 121 F N -1.285 118.540 119.950 -0.207 0.000 2.631 121 F HA 0.867 5.394 4.527 0.001 0.000 0.328 121 F C -2.793 172.846 175.800 -0.268 0.000 1.067 121 F CA -3.042 54.681 58.000 -0.461 0.000 0.969 121 F CB -0.145 38.289 39.000 -0.943 0.000 1.332 121 F HN -0.329 nan 8.300 nan 0.000 0.490 122 P HA 0.221 nan 4.420 nan 0.000 0.263 122 P C -1.021 176.375 177.300 0.159 0.000 1.195 122 P CA -0.035 63.119 63.100 0.091 0.000 0.762 122 P CB 0.946 32.697 31.700 0.085 0.000 0.799 123 V N 4.894 124.887 119.914 0.132 0.000 2.487 123 V HA 0.425 4.546 4.120 0.002 0.000 0.298 123 V C 0.304 176.505 176.094 0.179 0.000 1.028 123 V CA -0.652 61.779 62.300 0.218 0.000 0.860 123 V CB 2.020 33.994 31.823 0.251 0.000 0.991 123 V HN 0.399 nan 8.190 nan 0.000 0.427 124 V N 3.424 123.433 119.914 0.158 0.000 2.919 124 V HA 0.719 4.840 4.120 0.002 0.000 0.316 124 V C -0.693 175.422 176.094 0.035 0.000 1.077 124 V CA -1.012 61.337 62.300 0.082 0.000 0.977 124 V CB 2.117 33.969 31.823 0.047 0.000 1.039 124 V HN 0.630 nan 8.190 nan 0.000 0.441 125 L N 2.060 123.288 121.223 0.010 0.000 2.276 125 L HA 0.482 4.823 4.340 0.002 0.000 0.286 125 L C -0.447 176.392 176.870 -0.052 0.000 1.024 125 L CA -0.282 54.541 54.840 -0.029 0.000 0.826 125 L CB 1.224 43.283 42.059 -0.000 0.000 1.211 125 L HN 0.736 nan 8.230 nan 0.000 0.422 126 D N 1.735 122.078 120.400 -0.094 0.000 2.558 126 D HA 0.015 4.656 4.640 0.002 0.000 0.221 126 D C 1.530 177.805 176.300 -0.042 0.000 1.143 126 D CA -0.100 53.856 54.000 -0.073 0.000 1.010 126 D CB 0.786 41.539 40.800 -0.079 0.000 1.068 126 D HN 0.637 nan 8.370 nan 0.000 0.511 127 T N -0.402 114.138 114.554 -0.023 0.000 2.833 127 T HA -0.224 4.127 4.350 0.002 0.000 0.269 127 T C 1.004 175.699 174.700 -0.008 0.000 1.054 127 T CA 1.201 63.293 62.100 -0.014 0.000 1.135 127 T CB -0.030 68.838 68.868 -0.001 0.000 0.869 127 T HN 0.362 nan 8.240 nan 0.000 0.466 128 D N 0.250 120.649 120.400 -0.002 0.000 2.501 128 D HA 0.148 4.789 4.640 0.002 0.000 0.224 128 D C 0.746 177.048 176.300 0.003 0.000 1.202 128 D CA -0.568 53.432 54.000 0.001 0.000 0.829 128 D CB -0.491 40.313 40.800 0.007 0.000 1.023 128 D HN 0.421 nan 8.370 nan 0.000 0.499 129 R N -0.340 120.162 120.500 0.002 0.000 3.946 129 R HA -0.275 4.066 4.340 0.002 0.000 0.329 129 R C 1.360 177.671 176.300 0.018 0.000 1.209 129 R CA 1.237 57.342 56.100 0.009 0.000 0.909 129 R CB -2.141 28.162 30.300 0.006 0.000 1.355 129 R HN 0.387 nan 8.270 nan 0.000 0.539 130 Q N 0.644 120.458 119.800 0.023 0.000 2.119 130 Q HA -0.100 4.241 4.340 0.002 0.000 0.201 130 Q C 1.690 177.729 176.000 0.065 0.000 0.972 130 Q CA 1.798 57.623 55.803 0.036 0.000 0.847 130 Q CB 0.261 29.023 28.738 0.041 0.000 0.903 130 Q HN 0.396 nan 8.270 nan 0.000 0.433 131 V N 1.081 121.037 119.914 0.070 0.000 2.307 131 V HA -0.252 3.869 4.120 0.002 0.000 0.245 131 V C 2.313 178.522 176.094 0.191 0.000 1.045 131 V CA 1.407 63.785 62.300 0.129 0.000 1.024 131 V CB -0.742 31.034 31.823 -0.078 0.000 0.651 131 V HN 0.400 nan 8.190 nan 0.000 0.449 132 L N 0.850 122.146 121.223 0.123 0.000 1.978 132 L HA -0.273 4.068 4.340 0.002 0.000 0.218 132 L C 2.150 178.954 176.870 -0.110 0.000 1.075 132 L CA 2.448 57.220 54.840 -0.113 0.000 0.767 132 L CB -0.900 41.136 42.059 -0.038 0.000 0.890 132 L HN 0.316 nan 8.230 nan 0.000 0.434 133 D N -0.300 120.085 120.400 -0.026 0.000 2.144 133 D HA -0.142 4.499 4.640 0.002 0.000 0.199 133 D C 2.194 178.485 176.300 -0.015 0.000 0.984 133 D CA 1.444 55.431 54.000 -0.022 0.000 0.834 133 D CB -0.296 40.498 40.800 -0.009 0.000 0.955 133 D HN 0.555 nan 8.370 nan 0.000 0.465 134 A N -0.145 122.692 122.820 0.028 0.000 1.972 134 A HA -0.182 4.139 4.320 0.002 0.000 0.219 134 A C 1.583 179.087 177.584 -0.134 0.000 1.169 134 A CA 0.984 53.017 52.037 -0.007 0.000 0.635 134 A CB -0.771 18.278 19.000 0.082 0.000 0.810 134 A HN 0.253 nan 8.150 nan 0.000 0.446 135 Y N -0.823 119.355 120.300 -0.202 0.000 2.490 135 Y HA 0.162 4.713 4.550 0.001 0.000 0.281 135 Y C 0.588 176.382 175.900 -0.177 0.000 1.174 135 Y CA 0.024 57.923 58.100 -0.335 0.000 1.295 135 Y CB 0.002 38.043 38.460 -0.698 0.000 1.062 135 Y HN 0.473 nan 8.280 nan 0.000 0.522 136 D N 0.104 120.483 120.400 -0.036 0.000 2.689 136 D HA -0.171 4.470 4.640 0.002 0.000 0.237 136 D C -0.963 175.339 176.300 0.004 0.000 1.148 136 D CA 0.285 54.276 54.000 -0.016 0.000 0.656 136 D CB -1.038 39.759 40.800 -0.005 0.000 1.050 136 D HN -0.027 nan 8.370 nan 0.000 0.426 137 V N 1.032 120.905 119.914 -0.068 0.000 2.498 137 V HA 0.412 4.533 4.120 0.002 0.000 0.279 137 V C 1.248 177.306 176.094 -0.060 0.000 1.048 137 V CA 0.570 62.815 62.300 -0.091 0.000 0.967 137 V CB 1.502 33.125 31.823 -0.332 0.000 0.988 137 V HN 0.310 nan 8.190 nan 0.000 0.473 138 S N 4.804 120.486 115.700 -0.029 0.000 2.877 138 S HA 0.302 4.773 4.470 0.002 0.000 0.230 138 S C -1.737 172.868 174.600 0.009 0.000 0.999 138 S CA 0.008 58.202 58.200 -0.010 0.000 0.866 138 S CB -0.067 63.129 63.200 -0.007 0.000 0.819 138 S HN 0.746 nan 8.310 nan 0.000 0.607 139 P HA 0.393 nan 4.420 nan 0.000 0.275 139 P C -1.354 175.967 177.300 0.034 0.000 1.228 139 P CA -0.012 63.103 63.100 0.025 0.000 0.786 139 P CB 0.683 32.388 31.700 0.008 0.000 0.927 140 L N 3.340 124.604 121.223 0.068 0.000 2.381 140 L HA 0.490 4.831 4.340 0.002 0.000 0.268 140 L C -2.054 174.840 176.870 0.040 0.000 0.997 140 L CA -2.157 52.721 54.840 0.062 0.000 0.818 140 L CB 2.194 44.300 42.059 0.078 0.000 1.310 140 L HN 0.314 nan 8.230 nan 0.000 0.416 141 P HA 0.264 nan 4.420 nan 0.000 0.274 141 P C -0.901 176.432 177.300 0.056 0.000 1.237 141 P CA -0.282 62.860 63.100 0.070 0.000 0.793 141 P CB 1.156 32.913 31.700 0.095 0.000 0.977 142 T N 0.659 115.268 114.554 0.091 0.000 2.876 142 T HA 0.467 4.818 4.350 0.002 0.000 0.289 142 T C -0.575 174.139 174.700 0.024 0.000 1.014 142 T CA -0.280 61.809 62.100 -0.017 0.000 0.986 142 T CB 1.260 70.072 68.868 -0.092 0.000 1.021 142 T HN 0.297 nan 8.240 nan 0.000 0.458 143 T N 2.884 117.317 114.554 -0.201 0.000 2.807 143 T HA 0.599 4.950 4.350 0.002 0.000 0.279 143 T C -0.964 173.468 174.700 -0.448 0.000 0.993 143 T CA -0.452 61.481 62.100 -0.278 0.000 0.970 143 T CB 0.420 68.982 68.868 -0.509 0.000 0.950 143 T HN 0.328 nan 8.240 nan 0.000 0.441 144 F N 2.642 122.499 119.950 -0.155 0.000 2.404 144 F HA 0.462 4.990 4.527 0.003 0.000 0.354 144 F C 0.210 175.895 175.800 -0.192 0.000 1.122 144 F CA -1.121 56.827 58.000 -0.087 0.000 1.080 144 F CB 0.857 39.927 39.000 0.117 0.000 1.131 144 F HN 0.230 nan 8.300 nan 0.000 0.471 145 L N 5.708 126.885 121.223 -0.077 0.000 2.261 145 L HA 0.428 4.769 4.340 0.002 0.000 0.289 145 L C -0.413 176.483 176.870 0.044 0.000 1.059 145 L CA -0.187 54.607 54.840 -0.077 0.000 0.816 145 L CB 0.410 42.384 42.059 -0.142 0.000 1.191 145 L HN 0.537 nan 8.230 nan 0.000 0.431 146 I N 4.184 124.797 120.570 0.072 0.000 2.362 146 I HA 0.198 4.369 4.170 0.002 0.000 0.289 146 I C 0.402 176.558 176.117 0.064 0.000 0.994 146 I CA -0.440 60.915 61.300 0.091 0.000 1.158 146 I CB 1.411 39.481 38.000 0.116 0.000 1.315 146 I HN 0.703 nan 8.210 nan 0.000 0.451 147 N N 6.350 125.082 118.700 0.053 0.000 2.354 147 N HA 0.225 4.966 4.740 0.002 0.000 0.246 147 N C -2.189 173.344 175.510 0.038 0.000 1.285 147 N CA -1.390 51.686 53.050 0.043 0.000 0.925 147 N CB 0.713 39.222 38.487 0.037 0.000 1.174 147 N HN 0.204 nan 8.380 nan 0.000 0.478 148 P HA -0.085 nan 4.420 nan 0.000 0.223 148 P C 0.171 177.483 177.300 0.020 0.000 1.144 148 P CA 1.198 64.315 63.100 0.028 0.000 0.783 148 P CB 0.114 31.831 31.700 0.028 0.000 0.771 149 E N -1.409 118.804 120.200 0.020 0.000 2.502 149 E HA 0.199 4.550 4.350 0.002 0.000 0.194 149 E C 1.448 178.056 176.600 0.013 0.000 1.062 149 E CA 0.629 57.038 56.400 0.014 0.000 0.867 149 E CB -0.900 28.809 29.700 0.015 0.000 0.888 149 E HN 0.130 nan 8.360 nan 0.000 0.510 150 G N 0.763 109.574 108.800 0.019 0.000 2.137 150 G HA2 -0.257 3.704 3.960 0.002 0.000 0.237 150 G HA3 -0.257 3.704 3.960 0.002 0.000 0.237 150 G C -0.108 174.809 174.900 0.028 0.000 1.002 150 G CA 0.063 45.174 45.100 0.019 0.000 0.702 150 G HN 0.021 nan 8.290 nan 0.000 0.515 151 K N 0.225 120.645 120.400 0.034 0.000 2.123 151 K HA 0.630 4.951 4.320 0.002 0.000 0.259 151 K C 0.424 177.061 176.600 0.063 0.000 0.960 151 K CA -0.941 55.369 56.287 0.038 0.000 0.872 151 K CB 2.196 34.713 32.500 0.027 0.000 1.079 151 K HN 0.109 nan 8.250 nan 0.000 0.440 152 V N 3.121 123.083 119.914 0.080 0.000 2.479 152 V HA -0.016 4.105 4.120 0.002 0.000 0.281 152 V C 1.446 177.581 176.094 0.069 0.000 1.031 152 V CA -0.036 62.336 62.300 0.120 0.000 1.038 152 V CB 0.765 32.700 31.823 0.188 0.000 0.981 152 V HN 0.539 nan 8.190 nan 0.000 0.478 153 V N 4.004 123.946 119.914 0.047 0.000 2.685 153 V HA 0.183 4.304 4.120 0.002 0.000 0.244 153 V C 0.716 176.798 176.094 -0.021 0.000 1.054 153 V CA 1.096 63.404 62.300 0.013 0.000 1.076 153 V CB -0.047 31.781 31.823 0.009 0.000 0.725 153 V HN 0.860 nan 8.190 nan 0.000 0.467 154 K N -0.450 119.916 120.400 -0.056 0.000 2.562 154 K HA 0.552 4.873 4.320 0.002 0.000 0.267 154 K C -2.102 174.380 176.600 -0.198 0.000 0.938 154 K CA -0.440 55.765 56.287 -0.136 0.000 0.840 154 K CB 2.884 35.246 32.500 -0.230 0.000 1.390 154 K HN -0.085 nan 8.250 nan 0.000 0.428 155 V N 3.191 122.958 119.914 -0.246 0.000 2.409 155 V HA 0.412 4.533 4.120 0.002 0.000 0.291 155 V C -0.702 175.172 176.094 -0.366 0.000 1.020 155 V CA -0.859 61.192 62.300 -0.416 0.000 0.848 155 V CB 1.540 33.133 31.823 -0.382 0.000 0.990 155 V HN 0.455 nan 8.190 nan 0.000 0.430 156 V N 4.219 123.882 119.914 -0.418 0.000 2.378 156 V HA 0.423 4.544 4.120 0.002 0.000 0.288 156 V C 0.870 176.841 176.094 -0.206 0.000 1.016 156 V CA 0.056 62.184 62.300 -0.285 0.000 0.840 156 V CB 1.529 33.163 31.823 -0.317 0.000 0.994 156 V HN 1.004 nan 8.190 nan 0.000 0.431 157 T N 0.186 114.665 114.554 -0.124 0.000 3.040 157 T HA 0.322 4.673 4.350 0.002 0.000 0.266 157 T C 0.739 175.429 174.700 -0.016 0.000 1.005 157 T CA 0.388 62.443 62.100 -0.075 0.000 0.906 157 T CB 0.526 69.350 68.868 -0.074 0.000 1.082 157 T HN 0.750 nan 8.240 nan 0.000 0.531 158 G N 0.698 109.502 108.800 0.007 0.000 2.511 158 G HA2 0.514 4.475 3.960 0.002 0.000 0.316 158 G HA3 0.514 4.475 3.960 0.002 0.000 0.316 158 G C -0.387 174.556 174.900 0.072 0.000 1.210 158 G CA -0.552 44.572 45.100 0.041 0.000 0.969 158 G HN 0.206 nan 8.290 nan 0.000 0.492 159 T N 0.738 115.339 114.554 0.078 0.000 2.903 159 T HA 0.319 4.670 4.350 0.002 0.000 0.314 159 T C 0.314 175.095 174.700 0.135 0.000 1.078 159 T CA 0.695 62.856 62.100 0.101 0.000 1.114 159 T CB 0.203 69.123 68.868 0.087 0.000 0.987 159 T HN 0.227 nan 8.240 nan 0.000 0.548 160 M N 2.653 122.359 119.600 0.176 0.000 2.259 160 M HA 0.289 4.770 4.480 0.002 0.000 0.304 160 M C 0.554 176.964 176.300 0.183 0.000 1.019 160 M CA -0.931 54.484 55.300 0.192 0.000 0.922 160 M CB 2.103 34.870 32.600 0.279 0.000 1.600 160 M HN 0.723 nan 8.290 nan 0.000 0.433 161 T N -2.131 112.457 114.554 0.058 0.000 2.828 161 T HA 0.161 4.512 4.350 0.002 0.000 0.290 161 T C 0.920 175.505 174.700 -0.192 0.000 1.019 161 T CA -0.449 61.608 62.100 -0.072 0.000 1.031 161 T CB 1.284 70.084 68.868 -0.115 0.000 1.001 161 T HN 0.842 nan 8.240 nan 0.000 0.531 162 E N 0.422 120.277 120.200 -0.574 0.000 2.118 162 E HA -0.155 4.196 4.350 0.002 0.000 0.195 162 E C 2.171 178.662 176.600 -0.181 0.000 0.992 162 E CA 1.317 57.469 56.400 -0.414 0.000 0.804 162 E CB -0.272 29.066 29.700 -0.603 0.000 0.741 162 E HN 0.709 nan 8.360 nan 0.000 0.458 163 S N 0.266 115.848 115.700 -0.196 0.000 2.370 163 S HA -0.189 4.282 4.470 0.002 0.000 0.226 163 S C 1.888 176.406 174.600 -0.136 0.000 1.033 163 S CA 1.459 59.578 58.200 -0.135 0.000 1.011 163 S CB -0.190 62.925 63.200 -0.142 0.000 0.852 163 S HN 0.300 nan 8.310 nan 0.000 0.457 164 M N 0.647 120.116 119.600 -0.219 0.000 2.080 164 M HA -0.110 4.371 4.480 0.002 0.000 0.260 164 M C 2.003 177.961 176.300 -0.571 0.000 1.068 164 M CA 1.589 56.603 55.300 -0.476 0.000 1.109 164 M CB -0.656 31.709 32.600 -0.392 0.000 1.342 164 M HN 0.256 nan 8.290 nan 0.000 0.405 165 I N -1.087 119.373 120.570 -0.182 0.000 2.208 165 I HA -0.354 3.817 4.170 0.002 0.000 0.245 165 I C 2.700 178.774 176.117 -0.070 0.000 1.097 165 I CA 1.317 62.609 61.300 -0.013 0.000 1.363 165 I CB -0.799 37.202 38.000 0.001 0.000 1.051 165 I HN 0.407 nan 8.210 nan 0.000 0.413 166 H N 1.364 120.377 119.070 -0.095 0.000 2.319 166 H HA -0.216 4.341 4.556 0.002 0.000 0.297 166 H C 1.641 176.964 175.328 -0.009 0.000 1.097 166 H CA 2.255 58.328 56.048 0.041 0.000 1.285 166 H CB -0.020 29.799 29.762 0.095 0.000 1.368 166 H HN 0.314 nan 8.280 nan 0.000 0.495 167 D N -0.078 120.345 120.400 0.038 0.000 2.117 167 D HA -0.140 4.500 4.640 0.002 0.000 0.198 167 D C 2.191 178.519 176.300 0.047 0.000 0.982 167 D CA 0.820 54.833 54.000 0.021 0.000 0.828 167 D CB -0.529 40.240 40.800 -0.052 0.000 0.967 167 D HN 0.431 nan 8.370 nan 0.000 0.464 168 Y N 0.594 120.899 120.300 0.009 0.000 2.181 168 Y HA -0.037 4.514 4.550 0.002 0.000 0.288 168 Y C 2.505 178.368 175.900 -0.060 0.000 1.146 168 Y CA 0.456 58.571 58.100 0.026 0.000 1.164 168 Y CB -0.828 37.724 38.460 0.153 0.000 0.982 168 Y HN -0.018 nan 8.280 nan 0.000 0.515 169 M N -0.443 119.080 119.600 -0.128 0.000 2.159 169 M HA -0.213 4.268 4.480 0.002 0.000 0.263 169 M C 1.765 177.796 176.300 -0.448 0.000 1.063 169 M CA 1.274 56.256 55.300 -0.529 0.000 1.110 169 M CB -0.357 31.386 32.600 -1.427 0.000 1.374 169 M HN 0.166 nan 8.290 nan 0.000 0.411 170 N N 0.563 119.091 118.700 -0.287 0.000 2.223 170 N HA -0.105 4.636 4.740 0.002 0.000 0.185 170 N C 1.503 177.043 175.510 0.050 0.000 1.016 170 N CA 1.120 54.183 53.050 0.022 0.000 0.863 170 N CB -0.278 38.268 38.487 0.099 0.000 0.983 170 N HN 0.185 nan 8.380 nan 0.000 0.429 171 L N 1.045 122.303 121.223 0.057 0.000 2.191 171 L HA -0.047 4.294 4.340 0.002 0.000 0.212 171 L C 1.820 178.721 176.870 0.052 0.000 1.103 171 L CA 1.209 56.093 54.840 0.073 0.000 0.769 171 L CB -0.435 41.685 42.059 0.102 0.000 0.908 171 L HN 0.293 nan 8.230 nan 0.000 0.438 172 I N -3.509 117.084 120.570 0.038 0.000 4.082 172 I HA 0.156 4.327 4.170 0.002 0.000 0.337 172 I C 0.606 176.749 176.117 0.043 0.000 1.352 172 I CA -0.502 60.822 61.300 0.041 0.000 1.097 172 I CB -0.252 37.777 38.000 0.048 0.000 1.048 172 I HN 0.031 nan 8.210 nan 0.000 0.393 173 K N 3.188 123.618 120.400 0.049 0.000 2.326 173 K HA 0.438 4.759 4.320 0.002 0.000 0.275 173 K C -2.370 174.268 176.600 0.064 0.000 1.018 173 K CA -1.512 54.822 56.287 0.077 0.000 0.962 173 K CB -0.229 32.359 32.500 0.147 0.000 0.953 173 K HN -0.044 nan 8.250 nan 0.000 0.475 174 P HA -0.007 nan 4.420 nan 0.000 0.269 174 P C 0.291 177.615 177.300 0.040 0.000 1.215 174 P CA -0.097 63.028 63.100 0.041 0.000 0.780 174 P CB 0.487 32.207 31.700 0.033 0.000 0.898 175 G N 0.000 108.820 108.800 0.033 0.000 5.446 175 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 175 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 175 G CA 0.000 45.119 45.100 0.031 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925