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 3mit_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 0.000 177.589 177.584 0.008 0.000 1.274 4 A CA 0.000 52.081 52.037 0.074 0.000 0.836 4 A CB 0.000 19.070 19.000 0.118 0.000 0.831 5 I N 1.811 122.393 120.570 0.020 0.000 2.382 5 I HA 0.422 4.592 4.170 0.000 0.000 0.286 5 I C -0.241 175.808 176.117 -0.114 0.000 1.002 5 I CA -0.263 61.019 61.300 -0.031 0.000 1.135 5 I CB 1.188 39.200 38.000 0.019 0.000 1.288 5 I HN 0.658 nan 8.210 nan 0.000 0.448 6 K N 5.732 126.001 120.400 -0.218 0.000 2.413 6 K HA 0.647 4.967 4.320 0.000 0.000 0.257 6 K C -0.642 175.893 176.600 -0.109 0.000 0.946 6 K CA -0.635 55.463 56.287 -0.316 0.000 0.823 6 K CB 2.965 34.987 32.500 -0.797 0.000 1.109 6 K HN 0.483 nan 8.250 nan 0.000 0.427 7 V N -0.546 119.394 119.914 0.043 0.000 2.715 7 V HA 0.963 5.083 4.120 0.000 0.000 0.310 7 V C 0.337 176.272 176.094 -0.264 0.000 1.054 7 V CA 0.050 62.327 62.300 -0.038 0.000 0.928 7 V CB 0.891 32.767 31.823 0.089 0.000 1.007 7 V HN 0.973 nan 8.190 nan 0.000 0.437 8 G N 2.174 110.471 108.800 -0.838 0.000 2.548 8 G HA2 0.389 4.349 3.960 0.000 0.000 0.208 8 G HA3 0.389 4.349 3.960 0.000 0.000 0.208 8 G C 0.053 174.595 174.900 -0.598 0.000 1.308 8 G CA -0.018 44.248 45.100 -1.390 0.000 0.924 8 G HN 2.288 nan 8.290 nan 0.000 0.540 9 A N -0.522 121.957 122.820 -0.568 0.000 2.322 9 A HA 0.654 4.974 4.320 0.000 0.000 0.269 9 A C -0.031 177.050 177.584 -0.838 0.000 1.094 9 A CA -0.041 51.523 52.037 -0.788 0.000 0.807 9 A CB 0.467 19.076 19.000 -0.652 0.000 1.047 9 A HN 0.922 nan 8.150 nan 0.000 0.487 10 W N 0.868 121.772 121.300 -0.659 0.000 2.433 10 W HA 0.536 5.196 4.660 -0.000 0.000 0.315 10 W C 0.494 176.498 176.519 -0.858 0.000 1.087 10 W CA 0.633 57.427 57.345 -0.918 0.000 1.205 10 W CB 1.484 30.070 29.460 -1.457 0.000 1.288 10 W HN 1.306 nan 8.180 nan 0.000 0.504 11 G N 1.007 109.267 108.800 -0.900 0.000 2.278 11 G HA2 0.267 4.227 3.960 0.000 0.000 0.265 11 G HA3 0.267 4.227 3.960 0.000 0.000 0.265 11 G C -0.752 173.909 174.900 -0.398 0.000 1.329 11 G CA -0.430 44.343 45.100 -0.545 0.000 1.017 11 G HN 0.690 nan 8.290 nan 0.000 0.472 12 G N -1.310 107.412 108.800 -0.130 0.000 2.613 12 G HA2 0.509 4.469 3.960 0.000 0.000 0.303 12 G HA3 0.509 4.469 3.960 0.000 0.000 0.303 12 G C 0.311 175.176 174.900 -0.058 0.000 1.312 12 G CA -0.033 45.034 45.100 -0.055 0.000 1.036 12 G HN 0.555 nan 8.290 nan 0.000 0.513 13 N N -0.302 118.382 118.700 -0.026 0.000 2.280 13 N HA 0.080 4.820 4.740 0.000 0.000 0.192 13 N C 1.243 176.753 175.510 -0.001 0.000 1.109 13 N CA 0.219 53.251 53.050 -0.029 0.000 0.855 13 N CB 0.783 39.254 38.487 -0.026 0.000 0.974 13 N HN 0.507 nan 8.380 nan 0.000 0.482 14 G N -0.368 108.448 108.800 0.028 0.000 2.553 14 G HA2 0.449 4.409 3.960 0.000 0.000 0.278 14 G HA3 0.449 4.409 3.960 0.000 0.000 0.278 14 G C 0.678 175.608 174.900 0.050 0.000 1.349 14 G CA 0.279 45.407 45.100 0.047 0.000 1.037 14 G HN 0.327 nan 8.290 nan 0.000 0.508 15 G N -1.206 107.631 108.800 0.061 0.000 2.641 15 G HA2 0.218 4.178 3.960 0.000 0.000 0.254 15 G HA3 0.218 4.178 3.960 0.000 0.000 0.254 15 G C 0.235 175.172 174.900 0.061 0.000 1.315 15 G CA 0.692 45.834 45.100 0.070 0.000 0.907 15 G HN 2.129 nan 8.290 nan 0.000 0.572 16 S N -0.817 114.935 115.700 0.087 0.000 2.566 16 S HA 0.872 5.342 4.470 0.000 0.000 0.298 16 S C 0.184 174.843 174.600 0.098 0.000 1.083 16 S CA 0.399 58.646 58.200 0.079 0.000 0.978 16 S CB 1.958 65.209 63.200 0.085 0.000 1.073 16 S HN 2.402 nan 8.310 nan 0.000 0.491 17 A N 1.844 124.694 122.820 0.050 0.000 2.477 17 A HA 0.598 4.918 4.320 0.000 0.000 0.246 17 A C -0.178 177.460 177.584 0.091 0.000 1.078 17 A CA -0.539 51.494 52.037 -0.006 0.000 0.770 17 A CB -0.704 18.278 19.000 -0.029 0.000 1.011 17 A HN 1.206 nan 8.150 nan 0.000 0.494 18 F N 0.170 120.113 119.950 -0.012 0.000 2.593 18 F HA 0.842 5.369 4.527 0.000 0.000 0.320 18 F C -0.719 175.046 175.800 -0.057 0.000 1.060 18 F CA -1.203 56.768 58.000 -0.048 0.000 0.940 18 F CB 2.063 40.969 39.000 -0.157 0.000 1.268 18 F HN 0.387 nan 8.300 nan 0.000 0.475 19 D N 3.463 124.015 120.400 0.253 0.000 2.419 19 D HA 0.170 4.810 4.640 0.000 0.000 0.219 19 D C -0.115 176.356 176.300 0.285 0.000 1.349 19 D CA -0.301 53.845 54.000 0.242 0.000 0.964 19 D CB 1.557 42.454 40.800 0.161 0.000 1.463 19 D HN 0.834 nan 8.370 nan 0.000 0.573 20 M N 1.377 121.168 119.600 0.318 0.000 2.541 20 M HA 0.399 4.879 4.480 0.000 0.000 0.252 20 M C 1.089 177.368 176.300 -0.035 0.000 1.125 20 M CA 0.676 56.117 55.300 0.234 0.000 1.091 20 M CB 0.204 32.994 32.600 0.317 0.000 1.420 20 M HN 0.342 nan 8.290 nan 0.000 0.486 21 G N 1.786 110.514 108.800 -0.120 0.000 2.782 21 G HA2 -0.165 3.795 3.960 0.000 0.000 0.228 21 G HA3 -0.165 3.795 3.960 0.000 0.000 0.228 21 G C -3.082 171.286 174.900 -0.888 0.000 1.372 21 G CA -0.602 44.156 45.100 -0.570 0.000 0.862 21 G HN 0.356 nan 8.290 nan 0.000 0.547 22 P HA 0.570 nan 4.420 nan 0.000 0.282 22 P C -0.162 177.073 177.300 -0.107 0.000 1.249 22 P CA 0.535 63.358 63.100 -0.461 0.000 0.806 22 P CB 1.497 33.041 31.700 -0.260 0.000 0.984 23 A N 2.183 124.962 122.820 -0.069 0.000 2.311 23 A HA 0.323 4.643 4.320 0.000 0.000 0.334 23 A C 0.576 178.260 177.584 0.166 0.000 1.139 23 A CA -0.562 51.557 52.037 0.136 0.000 0.830 23 A CB 0.258 19.289 19.000 0.051 0.000 1.234 23 A HN 0.590 nan 8.150 nan 0.000 0.483 24 Y N 0.781 121.139 120.300 0.096 0.000 2.200 24 Y HA 0.037 4.587 4.550 0.000 0.000 0.290 24 Y C 1.026 176.942 175.900 0.026 0.000 1.137 24 Y CA 2.331 60.418 58.100 -0.022 0.000 1.163 24 Y CB 0.057 38.454 38.460 -0.105 0.000 0.988 24 Y HN 0.644 nan 8.280 nan 0.000 0.518 25 R N 0.333 120.855 120.500 0.036 0.000 2.535 25 R HA 0.319 4.659 4.340 0.000 0.000 0.274 25 R C -1.896 174.488 176.300 0.140 0.000 1.090 25 R CA -0.688 55.393 56.100 -0.032 0.000 0.930 25 R CB 0.823 31.091 30.300 -0.054 0.000 1.223 25 R HN -0.030 nan 8.270 nan 0.000 0.441 26 I N 6.679 127.313 120.570 0.108 0.000 2.396 26 I HA 0.091 4.261 4.170 0.000 0.000 0.289 26 I C 1.397 177.589 176.117 0.126 0.000 1.056 26 I CA 0.193 61.591 61.300 0.164 0.000 1.365 26 I CB 0.927 39.005 38.000 0.130 0.000 1.407 26 I HN 0.788 nan 8.210 nan 0.000 0.509 27 I N 4.008 124.665 120.570 0.145 0.000 2.385 27 I HA -0.073 4.097 4.170 0.000 0.000 0.244 27 I C 0.858 177.001 176.117 0.044 0.000 1.089 27 I CA 0.841 62.191 61.300 0.084 0.000 1.410 27 I CB 0.188 38.232 38.000 0.074 0.000 1.117 27 I HN 0.724 nan 8.210 nan 0.000 0.429 28 S N -0.567 115.159 115.700 0.044 0.000 2.570 28 S HA 0.673 5.143 4.470 0.000 0.000 0.270 28 S C -0.953 173.629 174.600 -0.029 0.000 1.149 28 S CA -0.764 57.426 58.200 -0.018 0.000 0.837 28 S CB 2.434 65.616 63.200 -0.031 0.000 1.124 28 S HN -0.145 nan 8.310 nan 0.000 0.465 29 V N 1.498 121.342 119.914 -0.117 0.000 2.531 29 V HA 0.606 4.726 4.120 0.000 0.000 0.301 29 V C -0.492 175.505 176.094 -0.162 0.000 1.034 29 V CA -0.581 61.621 62.300 -0.163 0.000 0.865 29 V CB 1.728 33.352 31.823 -0.331 0.000 0.995 29 V HN 0.963 nan 8.190 nan 0.000 0.424 30 K N 4.803 125.130 120.400 -0.121 0.000 2.394 30 K HA 0.657 4.977 4.320 0.000 0.000 0.260 30 K C -1.313 175.204 176.600 -0.139 0.000 0.967 30 K CA -0.587 55.588 56.287 -0.188 0.000 0.855 30 K CB 1.271 33.664 32.500 -0.179 0.000 1.101 30 K HN 0.632 nan 8.250 nan 0.000 0.433 31 I N 5.099 125.551 120.570 -0.197 0.000 2.312 31 I HA 0.252 4.422 4.170 0.000 0.000 0.290 31 I C -0.637 175.397 176.117 -0.139 0.000 1.008 31 I CA -0.608 60.676 61.300 -0.027 0.000 1.226 31 I CB 0.668 38.736 38.000 0.113 0.000 1.371 31 I HN 0.430 nan 8.210 nan 0.000 0.468 32 F N 5.218 125.193 119.950 0.042 0.000 2.411 32 F HA 0.467 4.994 4.527 -0.000 0.000 0.355 32 F C 0.677 176.543 175.800 0.110 0.000 1.117 32 F CA -0.154 57.875 58.000 0.049 0.000 1.139 32 F CB 1.267 40.310 39.000 0.071 0.000 1.120 32 F HN 0.465 nan 8.300 nan 0.000 0.493 33 S N 1.295 117.152 115.700 0.262 0.000 2.556 33 S HA 0.924 5.394 4.470 0.000 0.000 0.271 33 S C -0.389 174.317 174.600 0.178 0.000 1.135 33 S CA -0.341 57.991 58.200 0.219 0.000 0.858 33 S CB 1.896 65.233 63.200 0.229 0.000 1.114 33 S HN 0.748 nan 8.310 nan 0.000 0.468 34 G N 0.571 109.428 108.800 0.095 0.000 3.190 34 G HA2 0.341 4.301 3.960 0.000 0.000 0.191 34 G HA3 0.341 4.301 3.960 0.000 0.000 0.191 34 G C -0.192 174.705 174.900 -0.005 0.000 1.523 34 G CA -0.102 45.039 45.100 0.068 0.000 0.842 34 G HN 0.588 nan 8.290 nan 0.000 0.782 35 D N -0.353 120.003 120.400 -0.074 0.000 2.178 35 D HA 0.090 4.730 4.640 0.000 0.000 0.201 35 D C 0.820 176.913 176.300 -0.344 0.000 0.980 35 D CA 0.859 54.758 54.000 -0.168 0.000 0.842 35 D CB 0.463 41.162 40.800 -0.168 0.000 0.948 35 D HN 0.031 nan 8.370 nan 0.000 0.472 36 V N -0.586 119.071 119.914 -0.429 0.000 3.167 36 V HA 0.242 4.362 4.120 0.000 0.000 0.310 36 V C -0.680 175.302 176.094 -0.186 0.000 1.207 36 V CA -0.982 61.031 62.300 -0.479 0.000 1.059 36 V CB 2.768 33.951 31.823 -1.067 0.000 1.079 36 V HN -0.323 nan 8.190 nan 0.000 0.446 37 V N 2.069 121.942 119.914 -0.068 0.000 2.405 37 V HA 0.164 4.284 4.120 0.000 0.000 0.264 37 V C 0.417 176.614 176.094 0.170 0.000 1.048 37 V CA 0.271 62.627 62.300 0.094 0.000 0.966 37 V CB 0.594 32.506 31.823 0.148 0.000 1.015 37 V HN 0.991 nan 8.190 nan 0.000 0.477 38 D N 3.195 123.741 120.400 0.242 0.000 2.162 38 D HA 0.382 5.022 4.640 0.000 0.000 0.205 38 D C 0.736 177.192 176.300 0.260 0.000 0.964 38 D CA 1.404 55.621 54.000 0.361 0.000 0.847 38 D CB 0.283 41.290 40.800 0.344 0.000 0.988 38 D HN 0.751 nan 8.370 nan 0.000 0.480 39 A N -0.798 122.157 122.820 0.226 0.000 2.544 39 A HA 0.580 4.900 4.320 0.000 0.000 0.291 39 A C -1.918 175.760 177.584 0.157 0.000 1.055 39 A CA -0.687 51.399 52.037 0.080 0.000 0.651 39 A CB 1.044 20.044 19.000 -0.000 0.000 1.296 39 A HN -0.093 nan 8.150 nan 0.000 0.431 40 V N 1.310 121.190 119.914 -0.056 0.000 2.733 40 V HA 0.499 4.619 4.120 0.000 0.000 0.306 40 V C -1.544 174.483 176.094 -0.112 0.000 1.084 40 V CA -0.745 61.563 62.300 0.014 0.000 0.905 40 V CB 2.142 33.944 31.823 -0.035 0.000 1.010 40 V HN 0.850 nan 8.190 nan 0.000 0.424 41 D N 2.749 123.197 120.400 0.080 0.000 2.233 41 D HA 0.588 5.228 4.640 0.000 0.000 0.240 41 D C -0.657 175.619 176.300 -0.040 0.000 1.074 41 D CA -0.041 53.976 54.000 0.027 0.000 0.838 41 D CB 2.264 43.178 40.800 0.190 0.000 1.124 41 D HN 0.268 nan 8.370 nan 0.000 0.475 42 V N 2.490 122.376 119.914 -0.048 0.000 2.444 42 V HA 0.393 4.513 4.120 0.000 0.000 0.294 42 V C 0.219 176.456 176.094 0.239 0.000 1.022 42 V CA -0.578 61.786 62.300 0.108 0.000 0.850 42 V CB 1.957 33.908 31.823 0.215 0.000 0.992 42 V HN 0.466 nan 8.190 nan 0.000 0.426 43 T N 6.431 121.105 114.554 0.201 0.000 2.794 43 T HA 0.829 5.179 4.350 0.000 0.000 0.280 43 T C -0.677 174.179 174.700 0.259 0.000 0.987 43 T CA -0.210 61.967 62.100 0.129 0.000 0.993 43 T CB 0.818 69.701 68.868 0.024 0.000 0.939 43 T HN 0.631 nan 8.240 nan 0.000 0.449 44 F N -0.808 119.186 119.950 0.074 0.000 2.693 44 F HA 0.709 5.236 4.527 0.000 0.000 0.309 44 F C -0.294 175.585 175.800 0.132 0.000 1.129 44 F CA -1.335 56.730 58.000 0.107 0.000 0.948 44 F CB 0.702 39.784 39.000 0.137 0.000 1.315 44 F HN 0.535 nan 8.300 nan 0.000 0.447 45 T N -0.555 114.189 114.554 0.317 0.000 2.943 45 T HA 0.663 5.013 4.350 0.000 0.000 0.284 45 T C -1.590 173.394 174.700 0.473 0.000 1.015 45 T CA -0.621 61.639 62.100 0.266 0.000 1.042 45 T CB 1.821 70.830 68.868 0.235 0.000 1.055 45 T HN 1.161 nan 8.240 nan 0.000 0.500 46 Y N 1.611 122.021 120.300 0.183 0.000 2.265 46 Y HA 0.296 4.846 4.550 0.000 0.000 0.325 46 Y C -1.063 174.954 175.900 0.196 0.000 1.190 46 Y CA -1.146 57.099 58.100 0.241 0.000 1.224 46 Y CB 0.248 38.951 38.460 0.405 0.000 1.200 46 Y HN 0.842 nan 8.280 nan 0.000 0.421 47 Y N 3.840 123.955 120.300 -0.308 0.000 3.491 47 Y HA -0.239 4.311 4.550 -0.000 0.000 0.215 47 Y C 1.448 177.257 175.900 -0.152 0.000 1.219 47 Y CA 1.901 59.813 58.100 -0.315 0.000 1.485 47 Y CB -1.326 36.857 38.460 -0.462 0.000 1.450 47 Y HN 1.178 nan 8.280 nan 0.000 0.603 48 G N -1.301 107.454 108.800 -0.074 0.000 2.194 48 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 48 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 48 G C 0.217 175.128 174.900 0.019 0.000 0.987 48 G CA 0.031 45.108 45.100 -0.038 0.000 0.635 48 G HN 0.390 nan 8.290 nan 0.000 0.520 49 K N 0.714 121.159 120.400 0.075 0.000 2.156 49 K HA 0.613 4.933 4.320 0.000 0.000 0.254 49 K C -0.589 176.036 176.600 0.043 0.000 0.950 49 K CA -0.423 55.909 56.287 0.075 0.000 0.849 49 K CB 1.611 34.189 32.500 0.131 0.000 1.100 49 K HN 0.060 nan 8.250 nan 0.000 0.434 50 T N 2.624 117.164 114.554 -0.024 0.000 2.767 50 T HA 0.262 4.612 4.350 0.000 0.000 0.284 50 T C -0.649 173.927 174.700 -0.208 0.000 0.973 50 T CA -0.738 61.302 62.100 -0.099 0.000 0.996 50 T CB 0.858 69.690 68.868 -0.059 0.000 0.927 50 T HN 0.363 nan 8.240 nan 0.000 0.456 51 E N 1.968 121.891 120.200 -0.460 0.000 2.317 51 E HA 0.493 4.843 4.350 0.000 0.000 0.270 51 E C -0.923 175.309 176.600 -0.613 0.000 0.885 51 E CA -0.799 55.241 56.400 -0.600 0.000 0.760 51 E CB 2.381 31.529 29.700 -0.920 0.000 1.227 51 E HN 0.439 nan 8.360 nan 0.000 0.434 52 T N 2.333 116.703 114.554 -0.306 0.000 2.824 52 T HA 0.511 4.861 4.350 0.000 0.000 0.282 52 T C -0.255 174.395 174.700 -0.084 0.000 0.993 52 T CA -0.896 61.117 62.100 -0.145 0.000 0.967 52 T CB 1.284 70.097 68.868 -0.092 0.000 0.960 52 T HN 0.058 nan 8.240 nan 0.000 0.441 53 R N 1.634 122.106 120.500 -0.046 0.000 2.637 53 R HA 0.468 4.808 4.340 0.000 0.000 0.291 53 R C -1.005 174.959 176.300 -0.561 0.000 0.963 53 R CA -0.859 55.074 56.100 -0.279 0.000 0.901 53 R CB 1.688 31.808 30.300 -0.300 0.000 1.160 53 R HN 0.737 nan 8.270 nan 0.000 0.457 54 H N 1.590 120.248 119.070 -0.687 0.000 2.466 54 H HA 0.509 5.065 4.556 0.000 0.000 0.338 54 H C -1.221 173.640 175.328 -0.777 0.000 1.091 54 H CA -0.329 55.338 56.048 -0.634 0.000 1.207 54 H CB 0.629 30.191 29.762 -0.333 0.000 1.466 54 H HN 0.407 nan 8.280 nan 0.000 0.493 55 F N 3.907 123.327 119.950 -0.883 0.000 2.520 55 F HA 0.562 5.089 4.527 0.000 0.000 0.322 55 F C 1.012 176.359 175.800 -0.754 0.000 1.103 55 F CA 0.084 57.559 58.000 -0.875 0.000 0.926 55 F CB 2.089 40.256 39.000 -1.388 0.000 1.154 55 F HN 0.962 nan 8.300 nan 0.000 0.453 56 G N 1.287 109.973 108.800 -0.189 0.000 2.545 56 G HA2 0.194 4.154 3.960 0.000 0.000 0.216 56 G HA3 0.194 4.154 3.960 0.000 0.000 0.216 56 G C -0.155 174.766 174.900 0.036 0.000 1.314 56 G CA -0.574 44.503 45.100 -0.039 0.000 0.906 56 G HN 1.137 nan 8.290 nan 0.000 0.563 57 G N -1.740 107.112 108.800 0.087 0.000 2.606 57 G HA2 0.676 4.636 3.960 0.000 0.000 0.262 57 G HA3 0.676 4.636 3.960 0.000 0.000 0.262 57 G C 1.272 176.218 174.900 0.076 0.000 1.394 57 G CA 1.099 46.242 45.100 0.072 0.000 1.044 57 G HN 1.992 nan 8.290 nan 0.000 0.553 58 S N -1.557 114.117 115.700 -0.042 0.000 2.524 58 S HA 0.329 4.799 4.470 0.000 0.000 0.215 58 S C 1.205 175.743 174.600 -0.103 0.000 0.986 58 S CA 0.337 58.439 58.200 -0.163 0.000 0.911 58 S CB 0.213 63.319 63.200 -0.156 0.000 0.805 58 S HN 0.849 nan 8.310 nan 0.000 0.501 59 G N 0.458 109.274 108.800 0.027 0.000 2.588 59 G HA2 0.552 4.512 3.960 0.000 0.000 0.278 59 G HA3 0.552 4.512 3.960 0.000 0.000 0.278 59 G C 0.496 175.504 174.900 0.180 0.000 1.307 59 G CA -0.085 45.085 45.100 0.117 0.000 1.016 59 G HN 1.311 nan 8.290 nan 0.000 0.503 60 G N -2.195 106.727 108.800 0.203 0.000 2.756 60 G HA2 0.174 4.134 3.960 0.000 0.000 0.678 60 G HA3 0.174 4.134 3.960 0.000 0.000 0.678 60 G C -0.270 174.770 174.900 0.233 0.000 1.349 60 G CA -0.116 45.122 45.100 0.230 0.000 0.847 60 G HN 1.107 nan 8.290 nan 0.000 0.548 61 T N 3.810 118.438 114.554 0.124 0.000 2.795 61 T HA 0.664 5.014 4.350 0.000 0.000 0.282 61 T C -2.131 172.332 174.700 -0.395 0.000 0.980 61 T CA -0.636 61.421 62.100 -0.071 0.000 1.012 61 T CB 2.080 70.885 68.868 -0.105 0.000 0.936 61 T HN 0.615 nan 8.240 nan 0.000 0.457 62 P HA 0.186 nan 4.420 nan 0.000 0.276 62 P C -0.982 175.690 177.300 -1.047 0.000 1.230 62 P CA -0.357 62.088 63.100 -1.093 0.000 0.776 62 P CB 0.553 31.608 31.700 -1.074 0.000 0.888 63 H N 1.349 120.018 119.070 -0.670 0.000 2.800 63 H HA 0.304 4.861 4.556 0.000 0.000 0.322 63 H C -0.295 174.701 175.328 -0.553 0.000 0.979 63 H CA -0.373 55.260 56.048 -0.691 0.000 1.277 63 H CB 1.842 30.757 29.762 -1.412 0.000 1.484 63 H HN 0.508 nan 8.280 nan 0.000 0.512 64 E N 3.735 123.774 120.200 -0.268 0.000 2.216 64 E HA 0.364 4.714 4.350 0.000 0.000 0.279 64 E C -0.540 175.940 176.600 -0.200 0.000 0.997 64 E CA -0.743 55.527 56.400 -0.218 0.000 0.817 64 E CB 1.109 30.705 29.700 -0.172 0.000 1.096 64 E HN 0.505 nan 8.360 nan 0.000 0.393 65 I N 4.644 125.046 120.570 -0.280 0.000 2.359 65 I HA 0.211 4.381 4.170 0.000 0.000 0.284 65 I C -0.773 175.189 176.117 -0.259 0.000 1.018 65 I CA -0.804 60.211 61.300 -0.475 0.000 1.173 65 I CB 1.508 39.117 38.000 -0.652 0.000 1.326 65 I HN 0.196 nan 8.210 nan 0.000 0.462 66 V N 7.488 127.307 119.914 -0.158 0.000 2.370 66 V HA 0.360 4.480 4.120 0.000 0.000 0.279 66 V C 0.187 176.265 176.094 -0.027 0.000 1.029 66 V CA -0.527 61.734 62.300 -0.064 0.000 0.870 66 V CB 1.539 33.349 31.823 -0.022 0.000 0.984 66 V HN 0.490 nan 8.190 nan 0.000 0.451 67 L N 4.899 126.115 121.223 -0.011 0.000 2.276 67 L HA 0.579 4.919 4.340 0.000 0.000 0.286 67 L C 0.794 177.690 176.870 0.044 0.000 1.061 67 L CA 0.121 54.977 54.840 0.026 0.000 0.807 67 L CB 0.926 43.005 42.059 0.034 0.000 1.177 67 L HN 0.860 nan 8.230 nan 0.000 0.429 68 Q N 1.889 121.723 119.800 0.056 0.000 2.397 68 Q HA 0.517 4.857 4.340 0.000 0.000 0.193 68 Q C 0.404 176.440 176.000 0.060 0.000 1.083 68 Q CA 0.127 55.963 55.803 0.054 0.000 1.108 68 Q CB -0.001 28.769 28.738 0.054 0.000 1.172 68 Q HN 0.721 nan 8.270 nan 0.000 0.617 69 E N -0.367 119.866 120.200 0.055 0.000 2.417 69 E HA 0.425 4.775 4.350 0.000 0.000 0.261 69 E C 1.277 177.921 176.600 0.073 0.000 1.000 69 E CA 0.471 56.904 56.400 0.056 0.000 0.919 69 E CB -0.475 nan 29.700 nan 0.000 0.955 69 E HN 2.391 nan 8.360 nan 0.000 0.455 70 G N 1.633 110.483 108.800 0.084 0.000 2.166 70 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 70 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 70 G C 0.307 175.350 174.900 0.237 0.000 0.986 70 G CA 0.638 45.816 45.100 0.131 0.000 0.683 70 G HN 0.884 nan 8.290 nan 0.000 0.527 71 E N -0.079 120.232 120.200 0.185 0.000 2.175 71 E HA 0.652 5.002 4.350 0.000 0.000 0.278 71 E C -0.164 176.571 176.600 0.224 0.000 0.969 71 E CA -1.214 55.274 56.400 0.146 0.000 0.796 71 E CB 0.603 30.349 29.700 0.077 0.000 1.104 71 E HN 0.565 nan 8.360 nan 0.000 0.395 72 Y N 1.169 121.491 120.300 0.037 0.000 2.562 72 Y HA 0.444 4.994 4.550 -0.000 0.000 0.345 72 Y C -1.149 174.789 175.900 0.062 0.000 1.045 72 Y CA -1.440 56.678 58.100 0.031 0.000 1.028 72 Y CB 0.756 39.221 38.460 0.009 0.000 1.297 72 Y HN 0.258 nan 8.280 nan 0.000 0.463 73 L N 3.584 124.900 121.223 0.154 0.000 2.433 73 L HA 0.247 4.587 4.340 0.000 0.000 0.275 73 L C 0.738 177.706 176.870 0.164 0.000 1.128 73 L CA -0.553 54.371 54.840 0.140 0.000 0.875 73 L CB 0.950 43.103 42.059 0.158 0.000 1.171 73 L HN 0.846 nan 8.230 nan 0.000 0.463 74 V N -0.284 119.692 119.914 0.103 0.000 3.253 74 V HA 0.655 4.775 4.120 0.000 0.000 0.320 74 V C 0.409 176.566 176.094 0.106 0.000 1.442 74 V CA 0.145 62.503 62.300 0.097 0.000 1.097 74 V CB 0.261 32.080 31.823 -0.007 0.000 1.008 74 V HN 0.757 nan 8.190 nan 0.000 0.463 75 G N 0.379 109.271 108.800 0.155 0.000 2.691 75 G HA2 0.581 4.541 3.960 0.000 0.000 0.298 75 G HA3 0.581 4.541 3.960 0.000 0.000 0.298 75 G C -1.701 173.284 174.900 0.142 0.000 1.471 75 G CA -0.486 44.680 45.100 0.110 0.000 0.912 75 G HN 0.335 nan 8.290 nan 0.000 0.553 76 M N 1.082 120.683 119.600 0.002 0.000 2.386 76 M HA 0.780 5.260 4.480 0.000 0.000 0.293 76 M C -0.628 175.473 176.300 -0.332 0.000 1.120 76 M CA -0.643 54.525 55.300 -0.221 0.000 0.909 76 M CB 1.864 34.402 32.600 -0.103 0.000 1.661 76 M HN 0.995 nan 8.290 nan 0.000 0.452 77 K N 2.311 122.400 120.400 -0.517 0.000 2.512 77 K HA 1.000 5.320 4.320 0.000 0.000 0.263 77 K C -0.700 175.304 176.600 -0.993 0.000 0.966 77 K CA -0.239 55.595 56.287 -0.754 0.000 0.851 77 K CB 1.870 34.068 32.500 -0.503 0.000 1.395 77 K HN 1.203 nan 8.250 nan 0.000 0.440 78 G N -0.298 107.606 108.800 -1.493 0.000 2.341 78 G HA2 0.537 4.497 3.960 0.000 0.000 0.299 78 G HA3 0.537 4.497 3.960 0.000 0.000 0.299 78 G C -1.767 172.668 174.900 -0.774 0.000 1.274 78 G CA -0.411 44.083 45.100 -1.010 0.000 0.853 78 G HN 0.669 nan 8.290 nan 0.000 0.493 79 E N -0.879 119.203 120.200 -0.198 0.000 2.331 79 E HA 0.580 4.930 4.350 0.000 0.000 0.275 79 E C -1.588 175.150 176.600 0.230 0.000 0.895 79 E CA -0.715 55.666 56.400 -0.032 0.000 0.753 79 E CB 2.695 32.310 29.700 -0.142 0.000 1.216 79 E HN 0.571 nan 8.360 nan 0.000 0.434 80 F N -0.446 119.615 119.950 0.186 0.000 2.576 80 F HA 0.942 5.469 4.527 -0.000 0.000 0.313 80 F C -0.004 175.855 175.800 0.097 0.000 1.078 80 F CA -0.675 57.416 58.000 0.152 0.000 0.921 80 F CB 1.991 41.097 39.000 0.178 0.000 1.232 80 F HN 0.523 nan 8.300 nan 0.000 0.459 81 G N 1.119 110.070 108.800 0.252 0.000 2.441 81 G HA2 0.168 4.128 3.960 0.000 0.000 0.294 81 G HA3 0.168 4.128 3.960 0.000 0.000 0.294 81 G C -2.268 172.730 174.900 0.164 0.000 1.393 81 G CA -1.245 43.944 45.100 0.147 0.000 0.796 81 G HN 0.813 nan 8.290 nan 0.000 0.494 82 N N -0.038 118.735 118.700 0.121 0.000 2.405 82 N HA 0.189 4.930 4.740 0.000 0.000 0.260 82 N C -1.421 174.155 175.510 0.110 0.000 1.152 82 N CA -0.058 53.061 53.050 0.116 0.000 0.948 82 N CB 0.564 39.094 38.487 0.072 0.000 1.111 82 N HN 0.457 nan 8.380 nan 0.000 0.485 83 Y N 5.203 125.503 120.300 0.000 0.000 2.587 83 Y HA 0.216 4.766 4.550 -0.000 0.000 0.328 83 Y C -0.061 175.872 175.900 0.056 0.000 0.980 83 Y CA -0.412 57.647 58.100 -0.068 0.000 1.272 83 Y CB -0.318 38.098 38.460 -0.073 0.000 1.094 83 Y HN 0.611 nan 8.280 nan 0.000 0.503 84 H N 3.761 122.719 119.070 -0.186 0.000 2.791 84 H HA -0.199 4.357 4.556 0.000 0.000 0.302 84 H C 1.293 176.610 175.328 -0.018 0.000 1.198 84 H CA 1.293 57.236 56.048 -0.174 0.000 1.145 84 H CB -1.289 28.260 29.762 -0.354 0.000 1.385 84 H HN 1.100 nan 8.280 nan 0.000 0.409 85 G N -2.012 106.854 108.800 0.111 0.000 2.284 85 G HA2 -0.189 3.771 3.960 0.000 0.000 0.201 85 G HA3 -0.189 3.771 3.960 0.000 0.000 0.201 85 G C -0.048 174.932 174.900 0.133 0.000 0.998 85 G CA -0.002 45.166 45.100 0.113 0.000 0.651 85 G HN 0.438 nan 8.290 nan 0.000 0.489 86 V N 1.575 121.600 119.914 0.186 0.000 2.588 86 V HA 0.576 4.697 4.120 0.000 0.000 0.304 86 V C 0.454 176.677 176.094 0.214 0.000 1.042 86 V CA -0.793 61.628 62.300 0.202 0.000 0.877 86 V CB 2.069 34.046 31.823 0.257 0.000 0.996 86 V HN 0.312 nan 8.190 nan 0.000 0.425 87 V N 6.448 126.467 119.914 0.176 0.000 2.397 87 V HA 0.310 4.430 4.120 0.000 0.000 0.262 87 V C 0.193 176.409 176.094 0.203 0.000 1.047 87 V CA 0.164 62.580 62.300 0.193 0.000 1.003 87 V CB 0.728 32.656 31.823 0.174 0.000 1.037 87 V HN 0.716 nan 8.190 nan 0.000 0.480 88 V N 3.238 123.290 119.914 0.231 0.000 3.141 88 V HA 0.649 4.769 4.120 0.000 0.000 0.312 88 V C -0.166 176.064 176.094 0.227 0.000 1.157 88 V CA -1.086 61.346 62.300 0.220 0.000 1.041 88 V CB 2.074 34.044 31.823 0.245 0.000 1.071 88 V HN 0.283 nan 8.190 nan 0.000 0.441 89 V N 2.343 122.387 119.914 0.218 0.000 2.425 89 V HA 0.324 4.444 4.120 0.000 0.000 0.276 89 V C 1.576 177.738 176.094 0.112 0.000 1.017 89 V CA 1.248 63.693 62.300 0.242 0.000 1.062 89 V CB 0.122 32.103 31.823 0.263 0.000 0.997 89 V HN 1.220 nan 8.190 nan 0.000 0.476 90 G N 5.193 114.039 108.800 0.077 0.000 2.603 90 G HA2 0.079 4.040 3.960 0.000 0.000 0.214 90 G HA3 0.079 4.040 3.960 0.000 0.000 0.214 90 G C 0.559 175.434 174.900 -0.042 0.000 1.140 90 G CA 0.019 45.090 45.100 -0.049 0.000 0.800 90 G HN 0.580 nan 8.290 nan 0.000 0.533 91 K N -0.406 119.989 120.400 -0.008 0.000 2.498 91 K HA 0.637 4.957 4.320 0.000 0.000 0.254 91 K C -1.865 174.704 176.600 -0.051 0.000 0.933 91 K CA -0.608 55.647 56.287 -0.053 0.000 0.806 91 K CB 2.828 35.250 32.500 -0.131 0.000 1.301 91 K HN -0.038 nan 8.250 nan 0.000 0.432 92 L N 1.402 122.595 121.223 -0.050 0.000 2.505 92 L HA 0.642 4.982 4.340 0.000 0.000 0.266 92 L C -1.005 175.783 176.870 -0.137 0.000 0.954 92 L CA -0.381 54.413 54.840 -0.076 0.000 0.852 92 L CB 2.080 44.198 42.059 0.098 0.000 1.282 92 L HN 0.898 nan 8.230 nan 0.000 0.403 93 G N 2.543 111.142 108.800 -0.334 0.000 2.605 93 G HA2 0.753 4.713 3.960 0.000 0.000 0.296 93 G HA3 0.753 4.713 3.960 0.000 0.000 0.296 93 G C -1.983 172.668 174.900 -0.415 0.000 1.304 93 G CA -0.398 44.529 45.100 -0.287 0.000 0.941 93 G HN 0.346 nan 8.290 nan 0.000 0.475 94 F N 0.117 120.120 119.950 0.089 0.000 2.599 94 F HA 0.667 5.194 4.527 0.000 0.000 0.311 94 F C 0.445 176.340 175.800 0.159 0.000 1.076 94 F CA -0.689 57.393 58.000 0.137 0.000 0.937 94 F CB 2.969 42.080 39.000 0.185 0.000 1.282 94 F HN 0.571 nan 8.300 nan 0.000 0.460 95 S N -0.431 115.459 115.700 0.317 0.000 2.542 95 S HA 0.801 5.271 4.470 0.000 0.000 0.293 95 S C -0.521 174.194 174.600 0.192 0.000 1.089 95 S CA -0.687 57.648 58.200 0.224 0.000 0.961 95 S CB 1.741 64.987 63.200 0.076 0.000 1.062 95 S HN 0.757 nan 8.310 nan 0.000 0.483 96 T N -0.982 113.667 114.554 0.158 0.000 2.910 96 T HA 0.397 4.747 4.350 0.000 0.000 0.279 96 T C 0.982 175.625 174.700 -0.096 0.000 0.989 96 T CA -0.687 61.430 62.100 0.029 0.000 0.968 96 T CB 0.502 69.424 68.868 0.091 0.000 1.135 96 T HN 0.670 nan 8.240 nan 0.000 0.562 97 N N 0.380 118.914 118.700 -0.278 0.000 2.571 97 N HA -0.050 4.690 4.740 0.000 0.000 0.189 97 N C 0.819 176.250 175.510 -0.130 0.000 1.154 97 N CA 0.255 53.135 53.050 -0.283 0.000 0.907 97 N CB -0.048 38.114 38.487 -0.542 0.000 0.977 97 N HN 0.540 nan 8.380 nan 0.000 0.449 98 K N -0.207 120.149 120.400 -0.075 0.000 2.424 98 K HA 0.229 4.549 4.320 0.000 0.000 0.198 98 K C 0.360 176.936 176.600 -0.040 0.000 1.190 98 K CA 0.189 56.455 56.287 -0.035 0.000 0.935 98 K CB 1.343 33.842 32.500 -0.001 0.000 1.087 98 K HN 0.123 nan 8.250 nan 0.000 0.524 99 K N 0.522 120.903 120.400 -0.032 0.000 2.551 99 K HA 0.272 4.592 4.320 0.000 0.000 0.269 99 K C -1.470 175.045 176.600 -0.142 0.000 0.949 99 K CA -0.282 55.927 56.287 -0.130 0.000 0.849 99 K CB 2.471 34.839 32.500 -0.219 0.000 1.411 99 K HN -0.131 nan 8.250 nan 0.000 0.432 100 S N 1.386 116.932 115.700 -0.255 0.000 2.489 100 S HA 0.569 5.040 4.470 0.000 0.000 0.291 100 S C -1.613 172.772 174.600 -0.358 0.000 1.151 100 S CA -0.399 57.694 58.200 -0.179 0.000 1.082 100 S CB 0.304 63.417 63.200 -0.145 0.000 1.019 100 S HN 0.389 nan 8.310 nan 0.000 0.492 101 Y N 1.992 122.294 120.300 0.004 0.000 2.391 101 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 101 Y C 0.935 176.651 175.900 -0.306 0.000 0.965 101 Y CA 0.266 58.373 58.100 0.012 0.000 1.067 101 Y CB 1.723 40.334 38.460 0.252 0.000 1.199 101 Y HN 1.036 nan 8.280 nan 0.000 0.450 102 G N 3.222 111.660 108.800 -0.604 0.000 2.525 102 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 102 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 102 G C -2.459 172.058 174.900 -0.637 0.000 1.238 102 G CA -0.754 43.534 45.100 -1.354 0.000 0.926 102 G HN 0.597 nan 8.290 nan 0.000 0.574 103 P HA 0.575 nan 4.420 nan 0.000 0.272 103 P C -0.849 176.012 177.300 -0.731 0.000 1.230 103 P CA -0.022 62.707 63.100 -0.618 0.000 0.788 103 P CB 0.325 31.805 31.700 -0.366 0.000 0.949 104 F N -0.122 119.749 119.950 -0.131 0.000 2.469 104 F HA 0.646 5.173 4.527 0.000 0.000 0.332 104 F C 1.046 176.791 175.800 -0.092 0.000 1.103 104 F CA 0.014 57.910 58.000 -0.175 0.000 0.979 104 F CB 2.056 40.930 39.000 -0.209 0.000 1.137 104 F HN 0.701 nan 8.300 nan 0.000 0.463 105 G N 2.424 111.275 108.800 0.085 0.000 2.576 105 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 105 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 105 G C -0.872 174.006 174.900 -0.037 0.000 1.242 105 G CA -1.002 44.106 45.100 0.013 0.000 0.819 105 G HN 0.584 nan 8.290 nan 0.000 0.655 106 N N -0.588 118.078 118.700 -0.057 0.000 2.170 106 N HA 0.185 4.925 4.740 0.000 0.000 0.222 106 N C 0.048 175.521 175.510 -0.061 0.000 1.218 106 N CA 0.409 53.428 53.050 -0.051 0.000 0.889 106 N CB 1.242 39.716 38.487 -0.022 0.000 1.083 106 N HN 0.559 nan 8.380 nan 0.000 0.520 107 T N 0.409 114.910 114.554 -0.089 0.000 2.770 107 T HA 0.459 4.809 4.350 0.000 0.000 0.297 107 T C 0.728 175.388 174.700 -0.067 0.000 0.997 107 T CA -0.659 61.398 62.100 -0.073 0.000 0.949 107 T CB 1.605 70.410 68.868 -0.104 0.000 0.941 107 T HN 0.091 nan 8.240 nan 0.000 0.457 108 G N 1.561 110.325 108.800 -0.062 0.000 2.527 108 G HA2 0.577 4.537 3.960 0.000 0.000 0.248 108 G HA3 0.577 4.537 3.960 0.000 0.000 0.248 108 G C 0.318 175.171 174.900 -0.079 0.000 1.231 108 G CA 0.038 45.091 45.100 -0.079 0.000 0.838 108 G HN 0.946 nan 8.290 nan 0.000 0.570 109 G N -0.796 107.932 108.800 -0.119 0.000 2.899 109 G HA2 0.457 4.417 3.960 0.000 0.000 0.137 109 G HA3 0.457 4.417 3.960 0.000 0.000 0.137 109 G C -0.641 174.106 174.900 -0.254 0.000 1.198 109 G CA -0.221 44.785 45.100 -0.157 0.000 1.126 109 G HN 0.713 nan 8.290 nan 0.000 0.589 110 T N 3.557 117.827 114.554 -0.474 0.000 2.729 110 T HA 0.537 4.887 4.350 0.000 0.000 0.296 110 T C -2.465 171.913 174.700 -0.537 0.000 0.928 110 T CA -0.509 61.243 62.100 -0.581 0.000 1.045 110 T CB 1.500 69.854 68.868 -0.856 0.000 0.902 110 T HN 0.156 nan 8.240 nan 0.000 0.500 111 P HA 0.378 nan 4.420 nan 0.000 0.271 111 P C -0.819 176.474 177.300 -0.010 0.000 1.218 111 P CA -0.463 62.524 63.100 -0.188 0.000 0.780 111 P CB 0.308 31.906 31.700 -0.171 0.000 0.901 112 F N -1.265 118.581 119.950 -0.173 0.000 2.613 112 F HA 0.810 5.337 4.527 -0.000 0.000 0.310 112 F C -1.081 174.489 175.800 -0.383 0.000 1.085 112 F CA -1.068 56.761 58.000 -0.285 0.000 0.945 112 F CB 1.557 40.240 39.000 -0.528 0.000 1.298 112 F HN 0.335 nan 8.300 nan 0.000 0.455 113 S N 2.493 118.026 115.700 -0.277 0.000 2.546 113 S HA 0.725 5.195 4.470 0.000 0.000 0.272 113 S C -1.871 172.611 174.600 -0.197 0.000 1.140 113 S CA -0.677 57.342 58.200 -0.302 0.000 0.920 113 S CB 1.789 64.864 63.200 -0.207 0.000 1.083 113 S HN 1.178 nan 8.310 nan 0.000 0.476 114 L N 2.762 123.878 121.223 -0.179 0.000 2.462 114 L HA 0.566 4.906 4.340 0.000 0.000 0.255 114 L C -2.896 173.972 176.870 -0.003 0.000 1.076 114 L CA -1.550 53.262 54.840 -0.047 0.000 0.920 114 L CB 1.211 43.268 42.059 -0.004 0.000 1.214 114 L HN 0.473 nan 8.230 nan 0.000 0.472 115 P HA 0.338 nan 4.420 nan 0.000 0.280 115 P C -0.725 176.606 177.300 0.052 0.000 1.244 115 P CA 0.138 63.248 63.100 0.017 0.000 0.784 115 P CB 0.971 32.672 31.700 0.001 0.000 0.913 116 I N 2.140 122.750 120.570 0.066 0.000 2.371 116 I HA 0.278 4.448 4.170 0.000 0.000 0.282 116 I C 1.297 177.462 176.117 0.080 0.000 1.031 116 I CA -0.557 60.795 61.300 0.087 0.000 1.180 116 I CB 1.342 39.412 38.000 0.117 0.000 1.336 116 I HN 0.334 nan 8.210 nan 0.000 0.467 117 A N 5.016 127.876 122.820 0.067 0.000 1.968 117 A HA 0.404 4.724 4.320 0.000 0.000 0.217 117 A C 1.151 178.779 177.584 0.073 0.000 1.169 117 A CA 1.186 53.258 52.037 0.059 0.000 0.638 117 A CB 0.084 19.112 19.000 0.045 0.000 0.812 117 A HN 0.696 nan 8.150 nan 0.000 0.446 118 A N -1.939 120.928 122.820 0.079 0.000 2.427 118 A HA 0.652 4.972 4.320 0.000 0.000 0.298 118 A C 0.276 177.912 177.584 0.086 0.000 1.036 118 A CA 0.156 52.242 52.037 0.082 0.000 0.701 118 A CB 0.454 19.488 19.000 0.056 0.000 1.250 118 A HN 2.130 nan 8.150 nan 0.000 0.412 119 G N 1.141 109.998 108.800 0.096 0.000 2.483 119 G HA2 0.402 4.362 3.960 0.000 0.000 0.521 119 G HA3 0.402 4.362 3.960 0.000 0.000 0.521 119 G C -0.782 174.211 174.900 0.155 0.000 1.278 119 G CA -0.186 44.963 45.100 0.082 0.000 0.965 119 G HN 1.824 nan 8.290 nan 0.000 0.504 120 K N -1.441 119.035 120.400 0.126 0.000 2.556 120 K HA 0.729 5.049 4.320 0.000 0.000 0.274 120 K C -0.749 175.924 176.600 0.121 0.000 0.966 120 K CA -1.218 55.182 56.287 0.189 0.000 0.865 120 K CB 1.876 34.485 32.500 0.182 0.000 1.444 120 K HN 0.596 nan 8.250 nan 0.000 0.433 121 I N 2.492 123.136 120.570 0.123 0.000 2.471 121 I HA -0.038 4.132 4.170 0.000 0.000 0.286 121 I C 0.902 177.008 176.117 -0.019 0.000 1.079 121 I CA 0.082 61.404 61.300 0.038 0.000 1.398 121 I CB 1.282 39.299 38.000 0.027 0.000 1.403 121 I HN 0.928 nan 8.210 nan 0.000 0.530 122 S N 3.279 118.953 115.700 -0.043 0.000 2.603 122 S HA 0.525 4.995 4.470 0.000 0.000 0.232 122 S C 0.347 174.861 174.600 -0.143 0.000 1.016 122 S CA 0.014 58.178 58.200 -0.059 0.000 0.976 122 S CB 0.687 63.878 63.200 -0.016 0.000 0.921 122 S HN 0.875 nan 8.310 nan 0.000 0.516 123 G N 0.085 108.739 108.800 -0.243 0.000 2.356 123 G HA2 0.510 4.470 3.960 0.000 0.000 0.294 123 G HA3 0.510 4.470 3.960 0.000 0.000 0.294 123 G C -1.969 172.777 174.900 -0.257 0.000 1.423 123 G CA -0.873 44.087 45.100 -0.232 0.000 0.806 123 G HN 0.151 nan 8.290 nan 0.000 0.527 124 F N -0.368 119.799 119.950 0.361 0.000 2.603 124 F HA 0.866 5.393 4.527 -0.000 0.000 0.317 124 F C 0.031 176.088 175.800 0.427 0.000 1.066 124 F CA -0.746 57.480 58.000 0.378 0.000 0.941 124 F CB 2.463 41.659 39.000 0.326 0.000 1.291 124 F HN 0.673 nan 8.300 nan 0.000 0.472 125 F N -0.762 119.309 119.950 0.200 0.000 2.715 125 F HA 1.005 5.532 4.527 -0.000 0.000 0.318 125 F C -0.166 175.161 175.800 -0.789 0.000 1.141 125 F CA -0.877 56.951 58.000 -0.287 0.000 0.950 125 F CB 1.623 40.500 39.000 -0.205 0.000 1.374 125 F HN 0.855 nan 8.300 nan 0.000 0.477 126 G N 0.899 108.935 108.800 -1.273 0.000 2.347 126 G HA2 0.390 4.350 3.960 0.000 0.000 0.224 126 G HA3 0.390 4.350 3.960 0.000 0.000 0.224 126 G C -2.043 172.205 174.900 -1.086 0.000 1.318 126 G CA -1.193 43.208 45.100 -1.166 0.000 1.016 126 G HN 0.819 nan 8.290 nan 0.000 0.469 127 R N -0.615 119.570 120.500 -0.525 0.000 2.673 127 R HA 0.660 5.000 4.340 0.000 0.000 0.281 127 R C -0.492 175.983 176.300 0.291 0.000 0.991 127 R CA -0.333 55.728 56.100 -0.065 0.000 0.896 127 R CB 2.319 32.585 30.300 -0.056 0.000 1.201 127 R HN 1.175 nan 8.270 nan 0.000 0.457 128 G N -0.104 108.906 108.800 0.350 0.000 2.667 128 G HA2 0.633 4.593 3.960 0.000 0.000 0.298 128 G HA3 0.633 4.593 3.960 0.000 0.000 0.298 128 G C -0.784 174.215 174.900 0.166 0.000 1.377 128 G CA -0.257 45.013 45.100 0.285 0.000 0.964 128 G HN 0.663 nan 8.290 nan 0.000 0.493 129 G N -0.202 108.661 108.800 0.105 0.000 3.481 129 G HA2 0.353 4.313 3.960 0.000 0.000 0.180 129 G HA3 0.353 4.313 3.960 0.000 0.000 0.180 129 G C 0.399 175.271 174.900 -0.047 0.000 1.345 129 G CA 0.796 45.915 45.100 0.033 0.000 1.104 129 G HN 0.496 nan 8.290 nan 0.000 0.749 130 D N -0.476 119.812 120.400 -0.187 0.000 2.117 130 D HA 0.117 4.758 4.640 0.000 0.000 0.198 130 D C 0.478 176.478 176.300 -0.501 0.000 0.982 130 D CA 0.766 54.490 54.000 -0.459 0.000 0.828 130 D CB 0.031 40.347 40.800 -0.807 0.000 0.967 130 D HN 0.168 nan 8.370 nan 0.000 0.464 131 F N -0.615 119.403 119.950 0.113 0.000 2.712 131 F HA 0.401 4.928 4.527 0.000 0.000 0.367 131 F C 0.539 176.407 175.800 0.114 0.000 1.132 131 F CA -1.384 56.683 58.000 0.110 0.000 1.066 131 F CB 1.028 40.099 39.000 0.119 0.000 1.416 131 F HN -0.363 nan 8.300 nan 0.000 0.515 132 I N 1.837 122.608 120.570 0.335 0.000 2.278 132 I HA 0.039 4.209 4.170 0.000 0.000 0.296 132 I C -0.046 176.218 176.117 0.245 0.000 1.121 132 I CA 0.187 61.644 61.300 0.261 0.000 1.267 132 I CB 0.170 38.308 38.000 0.230 0.000 1.447 132 I HN 0.667 nan 8.210 nan 0.000 0.509 133 D N 4.899 125.431 120.400 0.220 0.000 2.117 133 D HA -0.001 4.639 4.640 0.000 0.000 0.197 133 D C 0.740 177.085 176.300 0.075 0.000 0.987 133 D CA 1.195 55.289 54.000 0.157 0.000 0.829 133 D CB 0.327 41.198 40.800 0.118 0.000 0.961 133 D HN 0.627 nan 8.370 nan 0.000 0.460 134 A N -0.539 122.306 122.820 0.042 0.000 2.574 134 A HA 0.665 4.985 4.320 0.000 0.000 0.297 134 A C -1.658 175.874 177.584 -0.088 0.000 1.062 134 A CA -0.568 51.414 52.037 -0.091 0.000 0.686 134 A CB 1.282 20.156 19.000 -0.211 0.000 1.285 134 A HN 0.105 nan 8.150 nan 0.000 0.403 135 I N 1.032 121.526 120.570 -0.127 0.000 2.656 135 I HA 0.723 4.893 4.170 0.000 0.000 0.292 135 I C 0.091 176.070 176.117 -0.230 0.000 1.144 135 I CA -0.189 61.066 61.300 -0.075 0.000 1.038 135 I CB 2.154 40.282 38.000 0.213 0.000 1.244 135 I HN 0.967 nan 8.210 nan 0.000 0.420 136 G N 5.202 113.641 108.800 -0.603 0.000 2.730 136 G HA2 0.731 4.691 3.960 0.000 0.000 0.289 136 G HA3 0.731 4.691 3.960 0.000 0.000 0.289 136 G C -2.046 172.579 174.900 -0.457 0.000 1.341 136 G CA -0.566 43.976 45.100 -0.930 0.000 0.932 136 G HN 0.438 nan 8.290 nan 0.000 0.481 137 V N -0.007 119.866 119.914 -0.068 0.000 2.760 137 V HA 0.419 4.539 4.120 0.000 0.000 0.309 137 V C -1.375 174.836 176.094 0.194 0.000 1.077 137 V CA -0.809 61.571 62.300 0.133 0.000 0.910 137 V CB 1.801 33.730 31.823 0.177 0.000 1.008 137 V HN 0.653 nan 8.190 nan 0.000 0.424 138 Y N 5.107 125.467 120.300 0.100 0.000 2.346 138 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 138 Y C 0.285 176.193 175.900 0.014 0.000 1.178 138 Y CA 0.014 58.143 58.100 0.048 0.000 1.331 138 Y CB 0.866 39.326 38.460 -0.000 0.000 1.253 138 Y HN 0.374 nan 8.280 nan 0.000 0.529 139 L N 4.149 125.469 121.223 0.161 0.000 2.362 139 L HA 0.571 4.911 4.340 0.000 0.000 0.271 139 L C -0.612 176.315 176.870 0.096 0.000 1.002 139 L CA -0.807 54.100 54.840 0.112 0.000 0.818 139 L CB 2.072 44.188 42.059 0.095 0.000 1.298 139 L HN 0.677 nan 8.230 nan 0.000 0.420 140 E N 1.885 122.125 120.200 0.067 0.000 2.446 140 E HA 0.645 4.995 4.350 0.000 0.000 0.276 140 E C -2.883 173.727 176.600 0.017 0.000 0.969 140 E CA -2.156 54.268 56.400 0.041 0.000 0.800 140 E CB 1.751 31.470 29.700 0.032 0.000 1.341 140 E HN 0.158 nan 8.360 nan 0.000 0.460 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 141 P CB 0.000 31.695 31.700 -0.009 0.000 0.726