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 3miv_1_A DATA FIRST_RESID 4 DATA SEQUENCE AIKVGAWGGN GGSAFDMGPA YRIISVKIFS GDVVDAVDVT FTYYGKTETR DATA SEQUENCE HFGGSGGTPH EIVLQEGEYL VGMKGEFGNY HGVVVVGKLG FSTNKKSYGP DATA SEQUENCE FGNTGGTPFS LPIAAGKISG FFGRGGDFID AIGVYLEP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.615 177.584 0.052 0.000 1.274 4 A CA 0.000 52.081 52.037 0.073 0.000 0.836 4 A CB 0.000 19.079 19.000 0.131 0.000 0.831 5 I N 1.499 122.106 120.570 0.061 0.000 2.336 5 I HA 0.432 4.600 4.170 -0.003 0.000 0.292 5 I C 0.052 176.118 176.117 -0.085 0.000 0.991 5 I CA -0.164 61.130 61.300 -0.010 0.000 1.227 5 I CB 1.098 39.105 38.000 0.012 0.000 1.366 5 I HN 0.641 nan 8.210 nan 0.000 0.466 6 K N 5.603 125.875 120.400 -0.213 0.000 2.426 6 K HA 0.636 4.954 4.320 -0.003 0.000 0.254 6 K C -0.762 175.742 176.600 -0.159 0.000 0.936 6 K CA -0.640 55.433 56.287 -0.357 0.000 0.801 6 K CB 2.870 34.854 32.500 -0.859 0.000 1.139 6 K HN 0.470 nan 8.250 nan 0.000 0.424 7 V N -0.722 119.193 119.914 0.001 0.000 2.815 7 V HA 0.977 5.096 4.120 -0.003 0.000 0.314 7 V C 0.318 176.294 176.094 -0.197 0.000 1.064 7 V CA 0.114 62.380 62.300 -0.056 0.000 0.952 7 V CB 0.972 32.832 31.823 0.061 0.000 1.020 7 V HN 0.977 nan 8.190 nan 0.000 0.439 8 G N 1.764 110.137 108.800 -0.712 0.000 2.472 8 G HA2 0.425 4.383 3.960 -0.003 0.000 0.205 8 G HA3 0.425 4.383 3.960 -0.003 0.000 0.205 8 G C -0.022 174.537 174.900 -0.569 0.000 1.270 8 G CA -0.040 44.351 45.100 -1.181 0.000 0.974 8 G HN 2.263 nan 8.290 nan 0.000 0.542 9 A N -0.591 121.897 122.820 -0.553 0.000 2.286 9 A HA 0.676 4.995 4.320 -0.003 0.000 0.286 9 A C -0.074 176.989 177.584 -0.868 0.000 1.097 9 A CA -0.162 51.418 52.037 -0.762 0.000 0.821 9 A CB 0.531 19.134 19.000 -0.662 0.000 1.076 9 A HN 0.913 nan 8.150 nan 0.000 0.490 10 W N 0.804 121.689 121.300 -0.692 0.000 2.390 10 W HA 0.520 5.180 4.660 -0.001 0.000 0.312 10 W C 0.551 176.504 176.519 -0.944 0.000 1.123 10 W CA 0.781 57.508 57.345 -1.029 0.000 1.202 10 W CB 1.296 29.714 29.460 -1.737 0.000 1.251 10 W HN 1.302 nan 8.180 nan 0.000 0.511 11 G N 1.131 109.303 108.800 -1.047 0.000 2.247 11 G HA2 0.218 4.176 3.960 -0.003 0.000 0.229 11 G HA3 0.218 4.176 3.960 -0.003 0.000 0.229 11 G C -0.437 174.322 174.900 -0.235 0.000 1.345 11 G CA -0.341 44.417 45.100 -0.571 0.000 1.100 11 G HN 0.713 nan 8.290 nan 0.000 0.473 12 G N -1.314 107.492 108.800 0.012 0.000 2.849 12 G HA2 0.534 4.492 3.960 -0.003 0.000 0.174 12 G HA3 0.534 4.492 3.960 -0.003 0.000 0.174 12 G C 0.310 175.213 174.900 0.004 0.000 1.370 12 G CA 0.576 45.713 45.100 0.061 0.000 1.040 12 G HN 0.735 nan 8.290 nan 0.000 0.582 13 N N -0.410 118.312 118.700 0.037 0.000 2.118 13 N HA 0.107 4.845 4.740 -0.003 0.000 0.226 13 N C 0.948 176.481 175.510 0.038 0.000 1.305 13 N CA -0.035 53.025 53.050 0.017 0.000 0.890 13 N CB 1.447 39.942 38.487 0.013 0.000 1.118 13 N HN 0.515 nan 8.380 nan 0.000 0.511 14 G N 0.552 109.393 108.800 0.069 0.000 2.414 14 G HA2 0.401 4.360 3.960 -0.003 0.000 0.236 14 G HA3 0.401 4.360 3.960 -0.003 0.000 0.236 14 G C 0.811 175.757 174.900 0.076 0.000 1.293 14 G CA 0.786 45.934 45.100 0.081 0.000 0.869 14 G HN 0.309 nan 8.290 nan 0.000 0.556 15 G N 0.394 109.234 108.800 0.067 0.000 2.782 15 G HA2 0.200 4.159 3.960 -0.003 0.000 0.228 15 G HA3 0.200 4.159 3.960 -0.003 0.000 0.228 15 G C 0.192 175.133 174.900 0.068 0.000 1.372 15 G CA 0.066 45.208 45.100 0.069 0.000 0.862 15 G HN 1.921 nan 8.290 nan 0.000 0.547 16 S N -0.266 115.486 115.700 0.085 0.000 2.617 16 S HA 0.853 5.321 4.470 -0.003 0.000 0.283 16 S C 0.623 175.295 174.600 0.120 0.000 1.189 16 S CA 0.302 58.553 58.200 0.086 0.000 1.036 16 S CB 1.801 65.053 63.200 0.087 0.000 1.014 16 S HN 2.287 nan 8.310 nan 0.000 0.522 17 A N 1.278 124.148 122.820 0.083 0.000 2.366 17 A HA 0.661 4.979 4.320 -0.003 0.000 0.249 17 A C -0.209 177.477 177.584 0.170 0.000 1.084 17 A CA -0.648 51.416 52.037 0.044 0.000 0.794 17 A CB -0.345 18.645 19.000 -0.016 0.000 1.034 17 A HN 1.042 nan 8.150 nan 0.000 0.491 18 F N -0.656 119.322 119.950 0.047 0.000 2.593 18 F HA 0.771 5.297 4.527 -0.002 0.000 0.320 18 F C -0.793 175.030 175.800 0.038 0.000 1.060 18 F CA -1.245 56.791 58.000 0.059 0.000 0.940 18 F CB 2.015 41.036 39.000 0.035 0.000 1.268 18 F HN 0.380 nan 8.300 nan 0.000 0.475 19 D N 3.909 124.487 120.400 0.297 0.000 2.328 19 D HA 0.136 4.774 4.640 -0.003 0.000 0.243 19 D C 0.166 176.669 176.300 0.338 0.000 1.324 19 D CA -0.259 53.906 54.000 0.276 0.000 0.966 19 D CB 1.476 42.388 40.800 0.187 0.000 1.324 19 D HN 0.890 nan 8.370 nan 0.000 0.549 20 M N 1.584 121.411 119.600 0.378 0.000 2.557 20 M HA 0.248 4.726 4.480 -0.003 0.000 0.259 20 M C 0.921 177.251 176.300 0.050 0.000 1.086 20 M CA 1.257 56.760 55.300 0.339 0.000 1.096 20 M CB 0.082 32.955 32.600 0.455 0.000 1.424 20 M HN 0.287 nan 8.290 nan 0.000 0.488 21 G N 1.616 110.416 108.800 -0.001 0.000 2.856 21 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.674 21 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.674 21 G C -2.879 171.633 174.900 -0.647 0.000 1.519 21 G CA -0.533 44.294 45.100 -0.454 0.000 0.940 21 G HN 0.423 nan 8.290 nan 0.000 0.564 22 P HA 0.457 nan 4.420 nan 0.000 0.268 22 P C 0.130 177.329 177.300 -0.168 0.000 1.204 22 P CA 0.858 63.690 63.100 -0.446 0.000 0.768 22 P CB 1.050 32.564 31.700 -0.310 0.000 0.842 23 A N 3.090 125.804 122.820 -0.175 0.000 2.299 23 A HA 0.301 4.620 4.320 -0.003 0.000 0.332 23 A C 0.615 178.281 177.584 0.135 0.000 1.131 23 A CA -0.563 51.480 52.037 0.010 0.000 0.844 23 A CB 0.296 19.157 19.000 -0.232 0.000 1.251 23 A HN 0.565 nan 8.150 nan 0.000 0.486 24 Y N 0.898 121.268 120.300 0.117 0.000 2.263 24 Y HA 0.043 4.591 4.550 -0.003 0.000 0.292 24 Y C 0.970 176.890 175.900 0.034 0.000 1.130 24 Y CA 2.090 60.190 58.100 0.000 0.000 1.179 24 Y CB 0.099 38.521 38.460 -0.063 0.000 0.998 24 Y HN 0.684 nan 8.280 nan 0.000 0.532 25 R N -0.320 120.193 120.500 0.023 0.000 2.563 25 R HA 0.338 4.677 4.340 -0.003 0.000 0.262 25 R C -1.721 174.669 176.300 0.149 0.000 1.128 25 R CA -0.797 55.291 56.100 -0.019 0.000 0.969 25 R CB 0.324 30.569 30.300 -0.092 0.000 1.251 25 R HN -0.068 nan 8.270 nan 0.000 0.442 26 I N 4.413 125.051 120.570 0.113 0.000 2.556 26 I HA 0.037 4.206 4.170 -0.003 0.000 0.284 26 I C 1.147 177.353 176.117 0.148 0.000 1.114 26 I CA 0.002 61.402 61.300 0.167 0.000 1.418 26 I CB 0.831 38.885 38.000 0.090 0.000 1.394 26 I HN 0.826 nan 8.210 nan 0.000 0.552 27 I N 4.021 124.691 120.570 0.167 0.000 3.172 27 I HA -0.036 4.132 4.170 -0.003 0.000 0.278 27 I C 0.467 176.620 176.117 0.060 0.000 1.174 27 I CA 0.608 61.968 61.300 0.101 0.000 1.445 27 I CB 0.565 38.622 38.000 0.096 0.000 1.175 27 I HN 0.792 nan 8.210 nan 0.000 0.447 28 S N -0.599 115.143 115.700 0.070 0.000 2.542 28 S HA 0.567 5.036 4.470 -0.003 0.000 0.276 28 S C -1.047 173.566 174.600 0.023 0.000 1.148 28 S CA -0.806 57.406 58.200 0.019 0.000 0.886 28 S CB 1.648 64.858 63.200 0.015 0.000 1.109 28 S HN -0.184 nan 8.310 nan 0.000 0.458 29 V N 2.304 122.182 119.914 -0.059 0.000 2.409 29 V HA 0.587 4.705 4.120 -0.003 0.000 0.291 29 V C -0.184 175.851 176.094 -0.098 0.000 1.020 29 V CA -0.591 61.656 62.300 -0.089 0.000 0.848 29 V CB 1.610 33.285 31.823 -0.246 0.000 0.990 29 V HN 0.934 nan 8.190 nan 0.000 0.430 30 K N 4.819 125.193 120.400 -0.044 0.000 2.339 30 K HA 0.648 4.966 4.320 -0.003 0.000 0.264 30 K C -1.184 175.389 176.600 -0.046 0.000 0.986 30 K CA -0.563 55.678 56.287 -0.078 0.000 0.866 30 K CB 1.294 33.780 32.500 -0.023 0.000 1.103 30 K HN 0.632 nan 8.250 nan 0.000 0.441 31 I N 4.890 125.356 120.570 -0.175 0.000 2.330 31 I HA 0.256 4.424 4.170 -0.003 0.000 0.289 31 I C -0.616 175.435 176.117 -0.111 0.000 1.001 31 I CA -0.707 60.545 61.300 -0.081 0.000 1.193 31 I CB 0.736 38.630 38.000 -0.177 0.000 1.345 31 I HN 0.405 nan 8.210 nan 0.000 0.461 32 F N 5.094 125.046 119.950 0.003 0.000 2.391 32 F HA 0.409 4.934 4.527 -0.002 0.000 0.359 32 F C 0.642 176.492 175.800 0.085 0.000 1.122 32 F CA -0.246 57.779 58.000 0.043 0.000 1.120 32 F CB 1.249 40.283 39.000 0.056 0.000 1.142 32 F HN 0.456 nan 8.300 nan 0.000 0.483 33 S N 1.225 117.070 115.700 0.242 0.000 2.569 33 S HA 0.938 5.407 4.470 -0.003 0.000 0.280 33 S C -0.289 174.414 174.600 0.172 0.000 1.111 33 S CA -0.491 57.829 58.200 0.200 0.000 0.887 33 S CB 1.960 65.281 63.200 0.202 0.000 1.095 33 S HN 0.711 nan 8.310 nan 0.000 0.476 34 G N 0.566 109.423 108.800 0.094 0.000 3.259 34 G HA2 0.368 4.326 3.960 -0.003 0.000 0.193 34 G HA3 0.368 4.326 3.960 -0.003 0.000 0.193 34 G C -0.138 174.767 174.900 0.008 0.000 1.457 34 G CA -0.133 45.009 45.100 0.069 0.000 0.771 34 G HN 0.580 nan 8.290 nan 0.000 0.765 35 D N -0.247 120.126 120.400 -0.046 0.000 2.092 35 D HA -0.016 4.622 4.640 -0.003 0.000 0.193 35 D C 1.060 177.224 176.300 -0.228 0.000 0.994 35 D CA 1.026 54.970 54.000 -0.094 0.000 0.828 35 D CB -0.040 40.727 40.800 -0.054 0.000 0.963 35 D HN 0.023 nan 8.370 nan 0.000 0.450 36 V N 0.125 119.777 119.914 -0.437 0.000 2.919 36 V HA 0.212 4.331 4.120 -0.003 0.000 0.316 36 V C -0.127 175.853 176.094 -0.190 0.000 1.077 36 V CA -0.924 61.113 62.300 -0.439 0.000 0.977 36 V CB 2.526 33.790 31.823 -0.932 0.000 1.039 36 V HN -0.195 nan 8.190 nan 0.000 0.441 37 V N 3.116 122.995 119.914 -0.057 0.000 2.409 37 V HA 0.046 4.164 4.120 -0.003 0.000 0.270 37 V C 0.682 176.856 176.094 0.135 0.000 1.019 37 V CA 0.234 62.578 62.300 0.073 0.000 1.066 37 V CB 0.005 31.893 31.823 0.109 0.000 1.021 37 V HN 0.960 nan 8.190 nan 0.000 0.476 38 D N 3.180 123.702 120.400 0.203 0.000 2.103 38 D HA 0.284 4.923 4.640 -0.003 0.000 0.199 38 D C 0.822 177.247 176.300 0.208 0.000 0.978 38 D CA 1.740 55.926 54.000 0.311 0.000 0.829 38 D CB 0.156 41.143 40.800 0.313 0.000 0.981 38 D HN 0.788 nan 8.370 nan 0.000 0.464 39 A N -1.268 121.655 122.820 0.171 0.000 2.515 39 A HA 0.607 4.926 4.320 -0.003 0.000 0.292 39 A C -1.843 175.791 177.584 0.085 0.000 1.065 39 A CA -0.583 51.468 52.037 0.023 0.000 0.641 39 A CB 1.102 20.010 19.000 -0.154 0.000 1.306 39 A HN -0.061 nan 8.150 nan 0.000 0.441 40 V N 0.781 120.634 119.914 -0.101 0.000 2.888 40 V HA 0.610 4.728 4.120 -0.003 0.000 0.309 40 V C -1.716 174.308 176.094 -0.117 0.000 1.114 40 V CA -0.559 61.729 62.300 -0.020 0.000 0.940 40 V CB 2.321 34.096 31.823 -0.080 0.000 1.021 40 V HN 0.927 nan 8.190 nan 0.000 0.426 41 D N 2.386 122.809 120.400 0.039 0.000 2.375 41 D HA 0.625 5.263 4.640 -0.003 0.000 0.247 41 D C -1.014 175.326 176.300 0.066 0.000 1.061 41 D CA -0.019 54.008 54.000 0.044 0.000 0.834 41 D CB 2.331 43.243 40.800 0.187 0.000 1.247 41 D HN 0.248 nan 8.370 nan 0.000 0.489 42 V N 2.233 122.225 119.914 0.130 0.000 2.407 42 V HA 0.451 4.569 4.120 -0.003 0.000 0.291 42 V C 0.084 176.378 176.094 0.332 0.000 1.018 42 V CA -0.617 61.853 62.300 0.283 0.000 0.842 42 V CB 1.779 33.898 31.823 0.493 0.000 0.996 42 V HN 0.485 nan 8.190 nan 0.000 0.426 43 T N 5.937 120.639 114.554 0.247 0.000 2.824 43 T HA 0.875 5.223 4.350 -0.003 0.000 0.280 43 T C -0.659 174.194 174.700 0.255 0.000 0.995 43 T CA -0.308 61.864 62.100 0.120 0.000 1.009 43 T CB 1.143 70.024 68.868 0.021 0.000 0.955 43 T HN 0.654 nan 8.240 nan 0.000 0.452 44 F N -1.479 118.528 119.950 0.094 0.000 2.703 44 F HA 0.606 5.132 4.527 -0.003 0.000 0.308 44 F C -0.051 175.836 175.800 0.145 0.000 1.126 44 F CA -1.453 56.615 58.000 0.114 0.000 0.959 44 F CB 0.293 39.369 39.000 0.126 0.000 1.297 44 F HN 0.566 nan 8.300 nan 0.000 0.441 45 T N -0.328 114.423 114.554 0.327 0.000 2.918 45 T HA 0.412 4.761 4.350 -0.003 0.000 0.302 45 T C -1.231 173.796 174.700 0.545 0.000 1.045 45 T CA -0.185 62.099 62.100 0.307 0.000 1.114 45 T CB 1.194 70.238 68.868 0.294 0.000 0.965 45 T HN 0.975 nan 8.240 nan 0.000 0.540 46 Y N 1.838 122.297 120.300 0.264 0.000 2.278 46 Y HA 0.293 4.841 4.550 -0.003 0.000 0.328 46 Y C -0.883 175.178 175.900 0.269 0.000 1.166 46 Y CA -1.341 56.959 58.100 0.334 0.000 1.211 46 Y CB 0.474 39.215 38.460 0.469 0.000 1.167 46 Y HN 0.814 nan 8.280 nan 0.000 0.434 47 Y N 4.315 124.410 120.300 -0.342 0.000 3.225 47 Y HA -0.275 4.274 4.550 -0.002 0.000 0.211 47 Y C 1.403 177.173 175.900 -0.217 0.000 1.223 47 Y CA 2.038 59.904 58.100 -0.389 0.000 1.284 47 Y CB -1.160 36.932 38.460 -0.614 0.000 1.367 47 Y HN 1.075 nan 8.280 nan 0.000 0.566 48 G N -1.259 107.501 108.800 -0.066 0.000 2.279 48 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.223 48 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.223 48 G C 0.226 175.139 174.900 0.023 0.000 1.015 48 G CA -0.032 45.052 45.100 -0.027 0.000 0.621 48 G HN 0.352 nan 8.290 nan 0.000 0.506 49 K N 1.603 122.044 120.400 0.068 0.000 2.213 49 K HA 0.542 4.861 4.320 -0.003 0.000 0.270 49 K C -0.398 176.246 176.600 0.073 0.000 1.002 49 K CA -0.388 55.947 56.287 0.080 0.000 0.868 49 K CB 1.632 34.206 32.500 0.123 0.000 1.093 49 K HN 0.065 nan 8.250 nan 0.000 0.454 50 T N 3.369 117.932 114.554 0.015 0.000 2.834 50 T HA 0.072 4.421 4.350 -0.003 0.000 0.298 50 T C -0.197 174.421 174.700 -0.137 0.000 0.966 50 T CA 0.102 62.173 62.100 -0.049 0.000 1.141 50 T CB 0.253 69.100 68.868 -0.035 0.000 0.905 50 T HN 0.370 nan 8.240 nan 0.000 0.535 51 E N 1.780 121.768 120.200 -0.354 0.000 2.314 51 E HA 0.426 4.774 4.350 -0.003 0.000 0.272 51 E C -0.798 175.390 176.600 -0.686 0.000 0.884 51 E CA -0.601 55.499 56.400 -0.500 0.000 0.753 51 E CB 2.529 31.870 29.700 -0.597 0.000 1.213 51 E HN 0.428 nan 8.360 nan 0.000 0.432 52 T N 1.571 115.912 114.554 -0.355 0.000 2.893 52 T HA 0.635 4.983 4.350 -0.003 0.000 0.291 52 T C -0.719 173.918 174.700 -0.105 0.000 1.028 52 T CA -0.559 61.417 62.100 -0.206 0.000 0.995 52 T CB 1.687 70.484 68.868 -0.117 0.000 1.051 52 T HN 0.268 nan 8.240 nan 0.000 0.470 53 R N 0.697 121.166 120.500 -0.053 0.000 2.771 53 R HA 0.564 4.902 4.340 -0.003 0.000 0.274 53 R C -1.660 174.395 176.300 -0.408 0.000 0.987 53 R CA -0.789 55.162 56.100 -0.248 0.000 0.908 53 R CB 1.454 31.590 30.300 -0.273 0.000 1.213 53 R HN 0.756 nan 8.270 nan 0.000 0.468 54 H N 1.926 120.588 119.070 -0.679 0.000 2.489 54 H HA 0.516 5.070 4.556 -0.003 0.000 0.343 54 H C -1.500 173.280 175.328 -0.913 0.000 1.086 54 H CA -0.443 55.242 56.048 -0.604 0.000 1.198 54 H CB 0.711 30.250 29.762 -0.371 0.000 1.490 54 H HN 0.378 nan 8.280 nan 0.000 0.504 55 F N 4.147 123.601 119.950 -0.827 0.000 2.493 55 F HA 0.573 5.098 4.527 -0.003 0.000 0.329 55 F C 0.876 176.253 175.800 -0.705 0.000 1.126 55 F CA 0.352 57.876 58.000 -0.794 0.000 0.937 55 F CB 2.014 40.337 39.000 -1.127 0.000 1.146 55 F HN 1.001 nan 8.300 nan 0.000 0.442 56 G N 1.414 110.101 108.800 -0.189 0.000 2.549 56 G HA2 0.268 4.226 3.960 -0.003 0.000 0.404 56 G HA3 0.268 4.226 3.960 -0.003 0.000 0.404 56 G C -0.276 174.654 174.900 0.050 0.000 1.292 56 G CA -0.621 44.448 45.100 -0.052 0.000 0.935 56 G HN 1.060 nan 8.290 nan 0.000 0.512 57 G N -0.951 107.879 108.800 0.049 0.000 2.543 57 G HA2 0.686 4.644 3.960 -0.003 0.000 0.267 57 G HA3 0.686 4.644 3.960 -0.003 0.000 0.267 57 G C 0.420 175.333 174.900 0.021 0.000 1.406 57 G CA 0.784 45.898 45.100 0.023 0.000 1.048 57 G HN 1.445 nan 8.290 nan 0.000 0.548 58 S N -1.372 114.287 115.700 -0.069 0.000 2.652 58 S HA 0.668 5.137 4.470 -0.003 0.000 0.270 58 S C 0.629 175.210 174.600 -0.032 0.000 1.243 58 S CA 0.521 58.648 58.200 -0.122 0.000 0.999 58 S CB 0.914 64.038 63.200 -0.126 0.000 0.973 58 S HN 1.946 nan 8.310 nan 0.000 0.544 59 G N -0.269 108.523 108.800 -0.012 0.000 2.846 59 G HA2 0.386 4.344 3.960 -0.003 0.000 0.660 59 G HA3 0.386 4.344 3.960 -0.003 0.000 0.660 59 G C 0.142 175.182 174.900 0.233 0.000 1.464 59 G CA -0.432 44.740 45.100 0.120 0.000 0.891 59 G HN 1.959 nan 8.290 nan 0.000 0.552 60 G N -1.832 107.104 108.800 0.227 0.000 2.619 60 G HA2 0.450 4.409 3.960 -0.003 0.000 0.686 60 G HA3 0.450 4.409 3.960 -0.003 0.000 0.686 60 G C -0.194 174.825 174.900 0.197 0.000 1.256 60 G CA 0.383 45.620 45.100 0.229 0.000 0.826 60 G HN 2.011 nan 8.290 nan 0.000 0.619 61 T N 3.915 118.511 114.554 0.070 0.000 2.856 61 T HA 0.627 4.976 4.350 -0.003 0.000 0.292 61 T C -1.944 172.509 174.700 -0.412 0.000 0.980 61 T CA -0.340 61.683 62.100 -0.128 0.000 1.091 61 T CB 1.716 70.499 68.868 -0.142 0.000 0.936 61 T HN 0.593 nan 8.240 nan 0.000 0.503 62 P HA 0.446 nan 4.420 nan 0.000 0.284 62 P C -1.336 175.381 177.300 -0.971 0.000 1.258 62 P CA -0.726 61.715 63.100 -1.099 0.000 0.824 62 P CB 0.675 31.532 31.700 -1.406 0.000 1.038 63 H N -1.358 117.393 119.070 -0.531 0.000 2.744 63 H HA 0.391 4.945 4.556 -0.003 0.000 0.339 63 H C -0.464 174.663 175.328 -0.335 0.000 1.004 63 H CA -0.559 55.255 56.048 -0.389 0.000 1.257 63 H CB 1.285 30.716 29.762 -0.551 0.000 1.552 63 H HN 0.360 nan 8.280 nan 0.000 0.522 64 E N 3.181 123.329 120.200 -0.087 0.000 2.229 64 E HA 0.294 4.643 4.350 -0.003 0.000 0.283 64 E C -0.523 176.074 176.600 -0.005 0.000 1.030 64 E CA -0.474 55.887 56.400 -0.064 0.000 0.836 64 E CB 0.741 30.415 29.700 -0.043 0.000 1.068 64 E HN 0.504 nan 8.360 nan 0.000 0.401 65 I N 4.850 125.363 120.570 -0.096 0.000 2.312 65 I HA 0.183 4.351 4.170 -0.003 0.000 0.290 65 I C -0.596 175.434 176.117 -0.144 0.000 1.008 65 I CA -0.721 60.441 61.300 -0.231 0.000 1.226 65 I CB 1.355 39.057 38.000 -0.496 0.000 1.371 65 I HN 0.232 nan 8.210 nan 0.000 0.468 66 V N 7.895 127.777 119.914 -0.053 0.000 2.394 66 V HA 0.376 4.495 4.120 -0.003 0.000 0.282 66 V C 0.107 176.194 176.094 -0.012 0.000 1.031 66 V CA -0.510 61.782 62.300 -0.012 0.000 0.881 66 V CB 1.751 33.591 31.823 0.029 0.000 0.982 66 V HN 0.480 nan 8.190 nan 0.000 0.451 67 L N 4.820 126.031 121.223 -0.019 0.000 2.289 67 L HA 0.480 4.818 4.340 -0.003 0.000 0.285 67 L C 0.247 177.105 176.870 -0.019 0.000 1.049 67 L CA -0.434 54.394 54.840 -0.021 0.000 0.804 67 L CB 1.543 43.595 42.059 -0.013 0.000 1.195 67 L HN 0.574 nan 8.230 nan 0.000 0.428 68 Q N 1.073 120.849 119.800 -0.041 0.000 2.225 68 Q HA 0.031 4.369 4.340 -0.003 0.000 0.177 68 Q C 0.888 176.830 176.000 -0.098 0.000 1.073 68 Q CA -0.053 55.718 55.803 -0.052 0.000 1.134 68 Q CB 0.486 29.196 28.738 -0.047 0.000 1.210 68 Q HN 0.541 nan 8.270 nan 0.000 0.599 69 E N -0.699 119.446 120.200 -0.092 0.000 2.007 69 E HA -0.098 4.250 4.350 -0.003 0.000 0.194 69 E C 1.524 177.976 176.600 -0.247 0.000 0.999 69 E CA 1.995 58.330 56.400 -0.108 0.000 0.811 69 E CB -0.862 28.805 29.700 -0.057 0.000 0.762 69 E HN 0.682 nan 8.360 nan 0.000 0.450 70 G N -0.131 108.518 108.800 -0.252 0.000 2.572 70 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.216 70 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.216 70 G C 0.330 174.840 174.900 -0.649 0.000 1.133 70 G CA 0.028 44.902 45.100 -0.377 0.000 0.791 70 G HN 0.309 nan 8.290 nan 0.000 0.538 71 E N 0.097 120.019 120.200 -0.464 0.000 2.324 71 E HA 0.326 4.675 4.350 -0.003 0.000 0.271 71 E C -1.089 175.250 176.600 -0.435 0.000 1.028 71 E CA -0.303 55.903 56.400 -0.324 0.000 0.890 71 E CB 0.422 30.052 29.700 -0.117 0.000 1.004 71 E HN 0.207 nan 8.360 nan 0.000 0.431 72 Y N 1.883 122.194 120.300 0.018 0.000 2.545 72 Y HA 0.293 4.842 4.550 -0.002 0.000 0.348 72 Y C -0.011 175.903 175.900 0.024 0.000 1.002 72 Y CA -1.036 57.066 58.100 0.005 0.000 1.039 72 Y CB 1.145 39.604 38.460 -0.001 0.000 1.271 72 Y HN 0.398 nan 8.280 nan 0.000 0.467 73 L N 3.333 124.679 121.223 0.205 0.000 2.407 73 L HA 0.161 4.500 4.340 -0.003 0.000 0.282 73 L C 0.789 177.759 176.870 0.167 0.000 1.110 73 L CA -0.197 54.734 54.840 0.153 0.000 0.863 73 L CB 0.155 42.266 42.059 0.085 0.000 1.207 73 L HN 0.689 nan 8.230 nan 0.000 0.454 74 V N -0.283 119.740 119.914 0.182 0.000 3.528 74 V HA 0.571 4.690 4.120 -0.003 0.000 0.294 74 V C 0.564 176.742 176.094 0.141 0.000 1.404 74 V CA 0.189 62.577 62.300 0.147 0.000 1.065 74 V CB 0.350 32.254 31.823 0.136 0.000 0.904 74 V HN 0.703 nan 8.190 nan 0.000 0.435 75 G N 0.272 109.183 108.800 0.185 0.000 2.733 75 G HA2 0.586 4.545 3.960 -0.003 0.000 0.297 75 G HA3 0.586 4.545 3.960 -0.003 0.000 0.297 75 G C -1.653 173.354 174.900 0.177 0.000 1.452 75 G CA -0.550 44.638 45.100 0.146 0.000 0.940 75 G HN 0.205 nan 8.290 nan 0.000 0.547 76 M N 2.309 121.950 119.600 0.068 0.000 2.213 76 M HA 0.579 5.058 4.480 -0.003 0.000 0.286 76 M C -1.257 174.910 176.300 -0.222 0.000 1.008 76 M CA -0.783 54.469 55.300 -0.081 0.000 0.937 76 M CB 1.840 34.472 32.600 0.054 0.000 1.600 76 M HN 0.435 nan 8.290 nan 0.000 0.450 77 K N 2.961 123.147 120.400 -0.357 0.000 2.375 77 K HA 0.932 5.250 4.320 -0.003 0.000 0.249 77 K C -1.051 175.111 176.600 -0.731 0.000 0.942 77 K CA -0.547 55.429 56.287 -0.519 0.000 0.806 77 K CB 2.478 34.761 32.500 -0.362 0.000 1.227 77 K HN 0.918 nan 8.250 nan 0.000 0.430 78 G N 1.535 109.573 108.800 -1.271 0.000 2.506 78 G HA2 0.310 4.268 3.960 -0.003 0.000 0.292 78 G HA3 0.310 4.268 3.960 -0.003 0.000 0.292 78 G C -1.842 172.362 174.900 -1.160 0.000 1.425 78 G CA -0.680 43.747 45.100 -1.122 0.000 0.788 78 G HN 0.505 nan 8.290 nan 0.000 0.490 79 E N -0.294 119.678 120.200 -0.380 0.000 2.234 79 E HA 0.501 4.849 4.350 -0.003 0.000 0.266 79 E C -1.412 175.348 176.600 0.267 0.000 0.877 79 E CA -0.740 55.631 56.400 -0.048 0.000 0.758 79 E CB 2.588 32.224 29.700 -0.108 0.000 1.170 79 E HN 0.531 nan 8.360 nan 0.000 0.415 80 F N 0.114 120.213 119.950 0.248 0.000 2.444 80 F HA 0.856 5.382 4.527 -0.002 0.000 0.342 80 F C 0.059 175.934 175.800 0.125 0.000 1.121 80 F CA -0.583 57.541 58.000 0.206 0.000 0.997 80 F CB 1.565 40.715 39.000 0.250 0.000 1.130 80 F HN 0.458 nan 8.300 nan 0.000 0.454 81 G N 2.103 110.919 108.800 0.026 0.000 2.866 81 G HA2 0.248 4.207 3.960 -0.003 0.000 0.289 81 G HA3 0.248 4.207 3.960 -0.003 0.000 0.289 81 G C -2.047 172.889 174.900 0.059 0.000 1.396 81 G CA -1.201 43.862 45.100 -0.062 0.000 0.848 81 G HN 0.745 nan 8.290 nan 0.000 0.515 82 N N -0.287 118.434 118.700 0.035 0.000 2.457 82 N HA 0.269 5.007 4.740 -0.003 0.000 0.250 82 N C -1.814 173.746 175.510 0.084 0.000 0.982 82 N CA -0.408 52.686 53.050 0.074 0.000 0.941 82 N CB 1.212 39.718 38.487 0.032 0.000 1.120 82 N HN 0.416 nan 8.380 nan 0.000 0.505 83 Y N 4.861 125.152 120.300 -0.014 0.000 2.402 83 Y HA 0.242 4.790 4.550 -0.003 0.000 0.332 83 Y C 0.102 176.032 175.900 0.051 0.000 0.960 83 Y CA -0.406 57.668 58.100 -0.045 0.000 1.228 83 Y CB -0.007 38.415 38.460 -0.063 0.000 1.120 83 Y HN 0.589 nan 8.280 nan 0.000 0.491 84 H N 4.516 123.389 119.070 -0.328 0.000 2.445 84 H HA -0.216 4.339 4.556 -0.003 0.000 0.322 84 H C 1.320 176.613 175.328 -0.059 0.000 1.053 84 H CA 1.423 57.319 56.048 -0.254 0.000 1.109 84 H CB -1.093 28.415 29.762 -0.423 0.000 1.546 84 H HN 1.171 nan 8.280 nan 0.000 0.397 85 G N -1.389 107.445 108.800 0.056 0.000 2.157 85 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.239 85 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.239 85 G C 0.019 174.992 174.900 0.122 0.000 0.982 85 G CA 0.066 45.215 45.100 0.083 0.000 0.650 85 G HN 0.551 nan 8.290 nan 0.000 0.527 86 V N 0.584 120.600 119.914 0.169 0.000 2.668 86 V HA 0.515 4.633 4.120 -0.003 0.000 0.304 86 V C 0.224 176.453 176.094 0.225 0.000 1.071 86 V CA -0.818 61.610 62.300 0.213 0.000 0.894 86 V CB 2.174 34.174 31.823 0.295 0.000 1.008 86 V HN 0.369 nan 8.190 nan 0.000 0.425 87 V N 6.230 126.262 119.914 0.196 0.000 2.405 87 V HA 0.537 4.655 4.120 -0.003 0.000 0.264 87 V C 0.075 176.314 176.094 0.241 0.000 1.048 87 V CA -0.051 62.377 62.300 0.214 0.000 0.966 87 V CB 0.944 32.896 31.823 0.215 0.000 1.015 87 V HN 0.734 nan 8.190 nan 0.000 0.477 88 V N 2.833 122.895 119.914 0.247 0.000 3.181 88 V HA 0.614 4.732 4.120 -0.003 0.000 0.308 88 V C -0.307 175.925 176.094 0.230 0.000 1.214 88 V CA -1.124 61.311 62.300 0.224 0.000 1.053 88 V CB 1.937 33.875 31.823 0.192 0.000 1.069 88 V HN 0.276 nan 8.190 nan 0.000 0.441 89 V N 2.099 122.139 119.914 0.211 0.000 2.421 89 V HA 0.343 4.461 4.120 -0.003 0.000 0.271 89 V C 1.578 177.738 176.094 0.111 0.000 1.031 89 V CA 1.328 63.766 62.300 0.230 0.000 1.032 89 V CB 0.300 32.256 31.823 0.222 0.000 1.009 89 V HN 1.228 nan 8.190 nan 0.000 0.477 90 G N 5.192 114.051 108.800 0.099 0.000 2.453 90 G HA2 0.057 4.016 3.960 -0.003 0.000 0.215 90 G HA3 0.057 4.016 3.960 -0.003 0.000 0.215 90 G C 0.526 175.414 174.900 -0.019 0.000 1.147 90 G CA 0.106 45.203 45.100 -0.006 0.000 0.802 90 G HN 0.578 nan 8.290 nan 0.000 0.535 91 K N -0.473 119.925 120.400 -0.004 0.000 2.525 91 K HA 0.570 4.888 4.320 -0.003 0.000 0.254 91 K C -1.839 174.725 176.600 -0.060 0.000 0.934 91 K CA -0.524 55.737 56.287 -0.044 0.000 0.802 91 K CB 2.677 35.112 32.500 -0.109 0.000 1.295 91 K HN -0.052 nan 8.250 nan 0.000 0.433 92 L N 1.780 122.988 121.223 -0.024 0.000 2.436 92 L HA 0.710 5.048 4.340 -0.003 0.000 0.268 92 L C -0.771 176.047 176.870 -0.086 0.000 0.974 92 L CA -0.464 54.324 54.840 -0.087 0.000 0.826 92 L CB 2.035 44.099 42.059 0.008 0.000 1.291 92 L HN 0.878 nan 8.230 nan 0.000 0.406 93 G N 2.753 111.364 108.800 -0.315 0.000 2.563 93 G HA2 0.708 4.666 3.960 -0.003 0.000 0.302 93 G HA3 0.708 4.666 3.960 -0.003 0.000 0.302 93 G C -1.848 172.799 174.900 -0.421 0.000 1.301 93 G CA -0.343 44.623 45.100 -0.223 0.000 0.965 93 G HN 0.360 nan 8.290 nan 0.000 0.480 94 F N 0.353 120.403 119.950 0.166 0.000 2.593 94 F HA 0.730 5.255 4.527 -0.003 0.000 0.320 94 F C 0.513 176.426 175.800 0.190 0.000 1.060 94 F CA -0.690 57.403 58.000 0.155 0.000 0.940 94 F CB 3.007 42.089 39.000 0.137 0.000 1.268 94 F HN 0.586 nan 8.300 nan 0.000 0.475 95 S N -0.206 115.720 115.700 0.378 0.000 2.540 95 S HA 0.766 5.235 4.470 -0.003 0.000 0.275 95 S C -0.703 174.051 174.600 0.258 0.000 1.123 95 S CA -0.611 57.772 58.200 0.305 0.000 0.907 95 S CB 1.658 64.967 63.200 0.182 0.000 1.081 95 S HN 0.797 nan 8.310 nan 0.000 0.476 96 T N -0.719 113.987 114.554 0.254 0.000 2.922 96 T HA 0.446 4.794 4.350 -0.003 0.000 0.281 96 T C 1.010 175.799 174.700 0.149 0.000 1.005 96 T CA -0.636 61.577 62.100 0.187 0.000 0.982 96 T CB 0.677 69.650 68.868 0.175 0.000 1.158 96 T HN 0.732 nan 8.240 nan 0.000 0.566 97 N N 0.101 118.870 118.700 0.116 0.000 2.521 97 N HA -0.031 4.707 4.740 -0.003 0.000 0.188 97 N C 0.848 176.395 175.510 0.061 0.000 1.146 97 N CA 0.084 53.186 53.050 0.086 0.000 0.893 97 N CB 0.112 38.648 38.487 0.081 0.000 0.975 97 N HN 0.367 nan 8.380 nan 0.000 0.451 98 K N 0.255 120.699 120.400 0.074 0.000 2.380 98 K HA 0.284 4.603 4.320 -0.003 0.000 0.200 98 K C 0.552 177.189 176.600 0.062 0.000 1.201 98 K CA 0.565 56.886 56.287 0.056 0.000 0.916 98 K CB 0.944 33.473 32.500 0.048 0.000 1.187 98 K HN 0.137 nan 8.250 nan 0.000 0.498 99 K N -0.348 120.122 120.400 0.117 0.000 2.197 99 K HA 0.399 4.717 4.320 -0.003 0.000 0.247 99 K C -0.927 175.747 176.600 0.123 0.000 1.077 99 K CA -0.654 55.668 56.287 0.058 0.000 0.882 99 K CB 2.022 34.498 32.500 -0.041 0.000 1.396 99 K HN -0.159 nan 8.250 nan 0.000 0.482 100 S N 0.637 116.331 115.700 -0.010 0.000 2.689 100 S HA 0.468 4.937 4.470 -0.003 0.000 0.274 100 S C -1.968 172.632 174.600 -0.001 0.000 1.176 100 S CA -0.633 57.626 58.200 0.098 0.000 1.014 100 S CB 0.251 63.463 63.200 0.020 0.000 1.071 100 S HN 0.419 nan 8.310 nan 0.000 0.478 101 Y N 2.971 123.313 120.300 0.070 0.000 2.360 101 Y HA 0.670 5.218 4.550 -0.002 0.000 0.337 101 Y C 1.309 177.117 175.900 -0.153 0.000 1.039 101 Y CA 0.531 58.680 58.100 0.081 0.000 1.109 101 Y CB 1.430 40.081 38.460 0.319 0.000 1.201 101 Y HN 1.089 nan 8.280 nan 0.000 0.458 102 G N 3.288 111.801 108.800 -0.479 0.000 2.531 102 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.274 102 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.274 102 G C -2.182 172.382 174.900 -0.559 0.000 1.159 102 G CA -0.527 43.885 45.100 -1.148 0.000 0.969 102 G HN 0.621 nan 8.290 nan 0.000 0.554 103 P HA 0.595 nan 4.420 nan 0.000 0.274 103 P C -0.825 176.067 177.300 -0.680 0.000 1.260 103 P CA -0.097 62.708 63.100 -0.492 0.000 0.793 103 P CB 0.192 31.724 31.700 -0.280 0.000 1.048 104 F N -0.980 118.894 119.950 -0.127 0.000 2.482 104 F HA 0.644 5.169 4.527 -0.003 0.000 0.331 104 F C 0.927 176.675 175.800 -0.087 0.000 1.115 104 F CA 0.030 57.941 58.000 -0.148 0.000 0.955 104 F CB 1.918 40.795 39.000 -0.205 0.000 1.136 104 F HN 0.696 nan 8.300 nan 0.000 0.452 105 G N 2.328 111.176 108.800 0.079 0.000 2.592 105 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.685 105 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.685 105 G C -1.280 173.609 174.900 -0.018 0.000 1.278 105 G CA -1.143 43.975 45.100 0.031 0.000 0.822 105 G HN 0.667 nan 8.290 nan 0.000 0.652 106 N N 0.581 119.268 118.700 -0.023 0.000 2.598 106 N HA 0.306 5.044 4.740 -0.003 0.000 0.309 106 N C -0.609 174.890 175.510 -0.019 0.000 1.645 106 N CA -0.010 53.028 53.050 -0.020 0.000 0.936 106 N CB 1.173 39.661 38.487 0.003 0.000 1.323 106 N HN 0.483 nan 8.380 nan 0.000 0.497 107 T N -0.236 114.296 114.554 -0.037 0.000 3.089 107 T HA 0.253 4.601 4.350 -0.003 0.000 0.340 107 T C 0.665 175.345 174.700 -0.033 0.000 1.008 107 T CA -0.578 61.510 62.100 -0.020 0.000 1.096 107 T CB 1.443 70.300 68.868 -0.019 0.000 1.024 107 T HN 0.215 nan 8.240 nan 0.000 0.477 108 G N 1.164 109.940 108.800 -0.039 0.000 2.690 108 G HA2 0.568 4.527 3.960 -0.003 0.000 0.239 108 G HA3 0.568 4.527 3.960 -0.003 0.000 0.239 108 G C 0.391 175.252 174.900 -0.065 0.000 1.233 108 G CA 0.397 45.463 45.100 -0.058 0.000 0.847 108 G HN 0.972 nan 8.290 nan 0.000 0.588 109 G N -1.301 107.444 108.800 -0.092 0.000 2.435 109 G HA2 0.437 4.396 3.960 -0.003 0.000 0.228 109 G HA3 0.437 4.396 3.960 -0.003 0.000 0.228 109 G C -0.670 174.124 174.900 -0.175 0.000 1.198 109 G CA -0.184 44.832 45.100 -0.139 0.000 0.948 109 G HN 0.745 nan 8.290 nan 0.000 0.487 110 T N 3.673 118.033 114.554 -0.325 0.000 2.752 110 T HA 0.532 4.880 4.350 -0.003 0.000 0.295 110 T C -2.229 172.434 174.700 -0.060 0.000 0.923 110 T CA -0.326 61.606 62.100 -0.281 0.000 1.112 110 T CB 1.448 70.001 68.868 -0.526 0.000 0.884 110 T HN 0.351 nan 8.240 nan 0.000 0.525 111 P HA 0.633 nan 4.420 nan 0.000 0.280 111 P C -1.035 176.362 177.300 0.162 0.000 1.272 111 P CA -0.782 62.312 63.100 -0.010 0.000 0.819 111 P CB 0.622 32.259 31.700 -0.105 0.000 1.122 112 F N -2.764 117.126 119.950 -0.099 0.000 2.650 112 F HA 0.680 5.206 4.527 -0.002 0.000 0.310 112 F C -1.211 174.375 175.800 -0.357 0.000 1.112 112 F CA -0.999 56.840 58.000 -0.267 0.000 0.986 112 F CB 1.007 39.640 39.000 -0.612 0.000 1.285 112 F HN 0.301 nan 8.300 nan 0.000 0.440 113 S N 2.551 118.128 115.700 -0.206 0.000 2.526 113 S HA 0.807 5.275 4.470 -0.003 0.000 0.293 113 S C -1.479 173.021 174.600 -0.168 0.000 1.092 113 S CA -0.713 57.352 58.200 -0.224 0.000 0.980 113 S CB 2.032 65.147 63.200 -0.142 0.000 1.048 113 S HN 1.096 nan 8.310 nan 0.000 0.483 114 L N 2.722 123.852 121.223 -0.155 0.000 2.470 114 L HA 0.509 4.847 4.340 -0.003 0.000 0.253 114 L C -2.913 173.966 176.870 0.015 0.000 1.163 114 L CA -1.565 53.247 54.840 -0.046 0.000 0.932 114 L CB 1.459 43.494 42.059 -0.040 0.000 1.213 114 L HN 0.457 nan 8.230 nan 0.000 0.485 115 P HA 0.350 nan 4.420 nan 0.000 0.292 115 P C -0.587 176.746 177.300 0.055 0.000 1.326 115 P CA -0.025 63.097 63.100 0.037 0.000 0.787 115 P CB 0.828 32.540 31.700 0.019 0.000 0.903 116 I N 2.556 123.166 120.570 0.067 0.000 2.294 116 I HA 0.195 4.364 4.170 -0.003 0.000 0.295 116 I C 1.605 177.754 176.117 0.054 0.000 1.098 116 I CA -0.246 61.093 61.300 0.064 0.000 1.277 116 I CB 0.718 38.760 38.000 0.070 0.000 1.434 116 I HN 0.335 nan 8.210 nan 0.000 0.498 117 A N 5.354 128.201 122.820 0.045 0.000 1.969 117 A HA 0.314 4.632 4.320 -0.003 0.000 0.218 117 A C 1.253 178.859 177.584 0.036 0.000 1.169 117 A CA 1.303 53.363 52.037 0.039 0.000 0.635 117 A CB 0.010 19.030 19.000 0.033 0.000 0.810 117 A HN 0.732 nan 8.150 nan 0.000 0.445 118 A N -1.636 121.203 122.820 0.032 0.000 2.530 118 A HA 0.630 4.948 4.320 -0.003 0.000 0.279 118 A C 0.181 177.774 177.584 0.015 0.000 1.109 118 A CA 0.288 52.340 52.037 0.024 0.000 0.763 118 A CB 0.229 19.241 19.000 0.020 0.000 1.257 118 A HN 1.964 nan 8.150 nan 0.000 0.424 119 G N 1.438 110.239 108.800 0.002 0.000 2.302 119 G HA2 0.514 4.472 3.960 -0.003 0.000 0.264 119 G HA3 0.514 4.472 3.960 -0.003 0.000 0.264 119 G C -1.319 173.554 174.900 -0.045 0.000 1.335 119 G CA -0.134 44.952 45.100 -0.023 0.000 0.982 119 G HN 1.471 nan 8.290 nan 0.000 0.473 120 K N -1.029 119.335 120.400 -0.060 0.000 2.578 120 K HA 0.654 4.972 4.320 -0.003 0.000 0.269 120 K C -0.937 175.634 176.600 -0.048 0.000 0.941 120 K CA -0.957 55.286 56.287 -0.074 0.000 0.847 120 K CB 1.830 34.191 32.500 -0.232 0.000 1.397 120 K HN 0.548 nan 8.250 nan 0.000 0.422 121 I N 2.247 122.807 120.570 -0.018 0.000 2.496 121 I HA 0.054 4.222 4.170 -0.003 0.000 0.285 121 I C 0.531 176.563 176.117 -0.142 0.000 1.080 121 I CA 0.152 61.420 61.300 -0.053 0.000 1.404 121 I CB 1.217 39.212 38.000 -0.009 0.000 1.403 121 I HN 0.986 nan 8.210 nan 0.000 0.539 122 S N 2.795 118.386 115.700 -0.181 0.000 2.911 122 S HA 0.431 4.899 4.470 -0.003 0.000 0.261 122 S C 0.010 174.448 174.600 -0.270 0.000 1.021 122 S CA -0.135 57.944 58.200 -0.200 0.000 1.222 122 S CB 0.585 63.699 63.200 -0.144 0.000 1.171 122 S HN 0.815 nan 8.310 nan 0.000 0.669 123 G N 0.371 108.970 108.800 -0.336 0.000 2.649 123 G HA2 0.661 4.620 3.960 -0.003 0.000 0.290 123 G HA3 0.661 4.620 3.960 -0.003 0.000 0.290 123 G C -2.138 172.512 174.900 -0.417 0.000 1.426 123 G CA -0.713 44.242 45.100 -0.240 0.000 0.794 123 G HN 0.139 nan 8.290 nan 0.000 0.483 124 F N 0.107 120.240 119.950 0.304 0.000 2.574 124 F HA 0.700 5.225 4.527 -0.003 0.000 0.313 124 F C -0.498 175.469 175.800 0.278 0.000 1.130 124 F CA -0.987 57.159 58.000 0.243 0.000 0.936 124 F CB 2.353 41.453 39.000 0.166 0.000 1.219 124 F HN 0.598 nan 8.300 nan 0.000 0.445 125 F N 0.309 120.299 119.950 0.068 0.000 2.591 125 F HA 1.019 5.545 4.527 -0.002 0.000 0.309 125 F C -0.299 174.984 175.800 -0.861 0.000 1.098 125 F CA -0.918 56.851 58.000 -0.386 0.000 0.937 125 F CB 1.880 40.700 39.000 -0.299 0.000 1.250 125 F HN 0.736 nan 8.300 nan 0.000 0.447 126 G N 2.390 110.050 108.800 -1.900 0.000 2.450 126 G HA2 0.556 4.514 3.960 -0.003 0.000 0.273 126 G HA3 0.556 4.514 3.960 -0.003 0.000 0.273 126 G C -1.973 172.255 174.900 -1.121 0.000 1.221 126 G CA -1.343 42.857 45.100 -1.500 0.000 0.900 126 G HN 0.746 nan 8.290 nan 0.000 0.483 127 R N -0.626 119.602 120.500 -0.453 0.000 2.621 127 R HA 0.640 4.978 4.340 -0.003 0.000 0.292 127 R C -0.591 175.868 176.300 0.265 0.000 0.969 127 R CA -0.623 55.454 56.100 -0.039 0.000 0.887 127 R CB 2.366 32.641 30.300 -0.042 0.000 1.180 127 R HN 0.819 nan 8.270 nan 0.000 0.450 128 G N 0.162 109.162 108.800 0.333 0.000 2.542 128 G HA2 0.627 4.586 3.960 -0.003 0.000 0.311 128 G HA3 0.627 4.586 3.960 -0.003 0.000 0.311 128 G C -0.606 174.389 174.900 0.159 0.000 1.298 128 G CA -0.438 44.830 45.100 0.279 0.000 0.973 128 G HN 0.635 nan 8.290 nan 0.000 0.487 129 G N 0.124 108.990 108.800 0.109 0.000 3.382 129 G HA2 0.367 4.325 3.960 -0.003 0.000 0.183 129 G HA3 0.367 4.325 3.960 -0.003 0.000 0.183 129 G C 0.173 175.039 174.900 -0.056 0.000 1.246 129 G CA 0.491 45.614 45.100 0.038 0.000 0.828 129 G HN 0.509 nan 8.290 nan 0.000 0.728 130 D N -1.306 118.969 120.400 -0.209 0.000 2.301 130 D HA 0.249 4.888 4.640 -0.003 0.000 0.206 130 D C 0.121 176.022 176.300 -0.664 0.000 0.979 130 D CA 0.264 53.979 54.000 -0.475 0.000 0.874 130 D CB 0.201 40.587 40.800 -0.691 0.000 0.968 130 D HN 0.133 nan 8.370 nan 0.000 0.510 131 F N -0.200 119.799 119.950 0.082 0.000 2.618 131 F HA 0.369 4.894 4.527 -0.003 0.000 0.332 131 F C 0.232 176.081 175.800 0.080 0.000 1.061 131 F CA -1.467 56.574 58.000 0.069 0.000 0.974 131 F CB 1.109 40.142 39.000 0.056 0.000 1.310 131 F HN -0.315 nan 8.300 nan 0.000 0.491 132 I N 2.644 123.382 120.570 0.280 0.000 2.471 132 I HA -0.060 4.108 4.170 -0.003 0.000 0.294 132 I C 0.658 176.905 176.117 0.216 0.000 1.123 132 I CA 0.669 62.093 61.300 0.208 0.000 1.336 132 I CB -0.021 38.075 38.000 0.159 0.000 1.430 132 I HN 0.744 nan 8.210 nan 0.000 0.533 133 D N 6.120 126.642 120.400 0.204 0.000 2.123 133 D HA 0.016 4.654 4.640 -0.003 0.000 0.200 133 D C 0.383 176.747 176.300 0.107 0.000 0.976 133 D CA 0.898 55.001 54.000 0.171 0.000 0.831 133 D CB 0.714 41.600 40.800 0.143 0.000 0.974 133 D HN 0.626 nan 8.370 nan 0.000 0.469 134 A N 0.140 122.992 122.820 0.055 0.000 2.566 134 A HA 0.575 4.893 4.320 -0.003 0.000 0.297 134 A C -1.313 176.211 177.584 -0.100 0.000 1.059 134 A CA -0.561 51.436 52.037 -0.067 0.000 0.691 134 A CB 1.629 20.520 19.000 -0.181 0.000 1.282 134 A HN 0.134 nan 8.150 nan 0.000 0.401 135 I N 1.263 121.770 120.570 -0.105 0.000 2.646 135 I HA 0.849 5.017 4.170 -0.003 0.000 0.299 135 I C 0.195 176.169 176.117 -0.240 0.000 1.036 135 I CA -0.317 60.929 61.300 -0.091 0.000 1.074 135 I CB 2.217 40.296 38.000 0.132 0.000 1.258 135 I HN 0.927 nan 8.210 nan 0.000 0.430 136 G N 5.045 113.554 108.800 -0.486 0.000 2.695 136 G HA2 0.661 4.620 3.960 -0.003 0.000 0.290 136 G HA3 0.661 4.620 3.960 -0.003 0.000 0.290 136 G C -2.101 172.610 174.900 -0.315 0.000 1.410 136 G CA -0.471 44.151 45.100 -0.797 0.000 0.844 136 G HN 0.476 nan 8.290 nan 0.000 0.478 137 V N 0.135 120.082 119.914 0.055 0.000 2.789 137 V HA 0.432 4.551 4.120 -0.003 0.000 0.311 137 V C -1.342 174.859 176.094 0.179 0.000 1.073 137 V CA -0.768 61.647 62.300 0.190 0.000 0.921 137 V CB 1.899 33.863 31.823 0.235 0.000 1.009 137 V HN 0.679 nan 8.190 nan 0.000 0.426 138 Y N 4.551 124.898 120.300 0.078 0.000 2.327 138 Y HA 0.555 5.103 4.550 -0.004 0.000 0.336 138 Y C 0.186 176.064 175.900 -0.037 0.000 1.035 138 Y CA -0.089 58.011 58.100 0.001 0.000 1.165 138 Y CB 1.164 39.588 38.460 -0.060 0.000 1.181 138 Y HN 0.404 nan 8.280 nan 0.000 0.494 139 L N 4.909 126.205 121.223 0.122 0.000 2.325 139 L HA 0.582 4.920 4.340 -0.003 0.000 0.278 139 L C -0.652 176.244 176.870 0.044 0.000 1.023 139 L CA -0.627 54.251 54.840 0.064 0.000 0.811 139 L CB 1.767 43.859 42.059 0.055 0.000 1.249 139 L HN 0.679 nan 8.230 nan 0.000 0.431 140 E N 2.718 122.917 120.200 -0.001 0.000 2.390 140 E HA 0.533 4.881 4.350 -0.003 0.000 0.280 140 E C -3.009 173.556 176.600 -0.058 0.000 0.992 140 E CA -1.790 54.597 56.400 -0.021 0.000 0.790 140 E CB 2.320 32.005 29.700 -0.024 0.000 1.248 140 E HN 0.144 nan 8.360 nan 0.000 0.447 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 141 P CB 0.000 31.682 31.700 -0.030 0.000 0.726