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 3miu_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 0.000 177.575 177.584 -0.015 0.000 1.274 4 A CA 0.000 52.068 52.037 0.051 0.000 0.836 4 A CB 0.000 19.055 19.000 0.092 0.000 0.831 5 I N 1.937 122.501 120.570 -0.010 0.000 2.390 5 I HA 0.387 4.557 4.170 0.000 0.000 0.283 5 I C -0.075 175.949 176.117 -0.156 0.000 1.016 5 I CA 0.176 61.441 61.300 -0.058 0.000 1.151 5 I CB 1.632 39.632 38.000 -0.001 0.000 1.293 5 I HN 0.512 nan 8.210 nan 0.000 0.458 6 K N 4.964 125.195 120.400 -0.282 0.000 2.323 6 K HA 0.759 5.079 4.320 0.000 0.000 0.259 6 K C -1.191 175.288 176.600 -0.201 0.000 0.947 6 K CA -0.719 55.300 56.287 -0.446 0.000 0.819 6 K CB 2.738 34.691 32.500 -0.912 0.000 1.109 6 K HN 0.210 nan 8.250 nan 0.000 0.429 7 V N 2.303 122.211 119.914 -0.010 0.000 2.604 7 V HA 0.741 4.861 4.120 0.000 0.000 0.305 7 V C 0.271 176.292 176.094 -0.122 0.000 1.043 7 V CA 0.341 62.637 62.300 -0.006 0.000 0.888 7 V CB 1.454 33.349 31.823 0.120 0.000 0.995 7 V HN 1.068 nan 8.190 nan 0.000 0.429 8 G N 4.070 112.478 108.800 -0.653 0.000 2.500 8 G HA2 0.321 4.281 3.960 0.000 0.000 0.209 8 G HA3 0.321 4.281 3.960 0.000 0.000 0.209 8 G C -0.129 174.443 174.900 -0.547 0.000 1.283 8 G CA -0.029 44.335 45.100 -1.227 0.000 0.960 8 G HN 1.650 nan 8.290 nan 0.000 0.528 9 A N -0.550 121.929 122.820 -0.569 0.000 2.302 9 A HA 0.660 4.980 4.320 0.000 0.000 0.285 9 A C -0.078 176.997 177.584 -0.848 0.000 1.105 9 A CA -0.092 51.468 52.037 -0.796 0.000 0.816 9 A CB 0.491 19.054 19.000 -0.728 0.000 1.067 9 A HN 0.910 nan 8.150 nan 0.000 0.489 10 W N 0.937 121.842 121.300 -0.659 0.000 2.433 10 W HA 0.527 5.187 4.660 -0.000 0.000 0.315 10 W C 0.526 176.503 176.519 -0.904 0.000 1.087 10 W CA 0.717 57.505 57.345 -0.927 0.000 1.205 10 W CB 1.459 30.050 29.460 -1.448 0.000 1.288 10 W HN 1.318 nan 8.180 nan 0.000 0.504 11 G N 1.180 109.388 108.800 -0.987 0.000 2.260 11 G HA2 0.221 4.181 3.960 0.000 0.000 0.250 11 G HA3 0.221 4.181 3.960 0.000 0.000 0.250 11 G C -0.565 174.103 174.900 -0.387 0.000 1.340 11 G CA -0.399 44.325 45.100 -0.628 0.000 1.056 11 G HN 0.703 nan 8.290 nan 0.000 0.471 12 G N -1.196 107.526 108.800 -0.129 0.000 2.642 12 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 12 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 12 G C 0.273 175.137 174.900 -0.060 0.000 1.345 12 G CA 0.236 45.310 45.100 -0.045 0.000 1.043 12 G HN 0.653 nan 8.290 nan 0.000 0.528 13 N N -0.444 118.243 118.700 -0.020 0.000 2.205 13 N HA 0.115 4.855 4.740 0.000 0.000 0.201 13 N C 1.096 176.608 175.510 0.005 0.000 1.128 13 N CA 0.057 53.091 53.050 -0.025 0.000 0.867 13 N CB 1.042 39.515 38.487 -0.023 0.000 0.996 13 N HN 0.517 nan 8.380 nan 0.000 0.503 14 G N -0.112 108.708 108.800 0.034 0.000 2.653 14 G HA2 0.445 4.405 3.960 0.000 0.000 0.265 14 G HA3 0.445 4.405 3.960 0.000 0.000 0.265 14 G C 0.696 175.631 174.900 0.058 0.000 1.237 14 G CA 0.411 45.544 45.100 0.055 0.000 0.946 14 G HN 0.327 nan 8.290 nan 0.000 0.522 15 G N -1.244 107.596 108.800 0.067 0.000 2.750 15 G HA2 0.069 4.029 3.960 0.000 0.000 0.228 15 G HA3 0.069 4.029 3.960 0.000 0.000 0.228 15 G C 0.031 174.972 174.900 0.069 0.000 1.367 15 G CA 0.056 45.203 45.100 0.079 0.000 0.871 15 G HN 1.422 nan 8.290 nan 0.000 0.560 16 S N -0.056 115.702 115.700 0.097 0.000 2.525 16 S HA 0.753 5.223 4.470 0.000 0.000 0.290 16 S C 0.728 175.392 174.600 0.107 0.000 1.152 16 S CA 0.213 58.469 58.200 0.092 0.000 1.072 16 S CB 1.669 64.933 63.200 0.106 0.000 1.027 16 S HN 1.912 nan 8.310 nan 0.000 0.500 17 A N 2.527 125.379 122.820 0.053 0.000 2.477 17 A HA 0.556 4.876 4.320 0.000 0.000 0.246 17 A C -0.201 177.430 177.584 0.079 0.000 1.078 17 A CA -0.197 51.834 52.037 -0.009 0.000 0.770 17 A CB -0.588 18.395 19.000 -0.028 0.000 1.011 17 A HN 0.758 nan 8.150 nan 0.000 0.494 18 F N 0.264 120.198 119.950 -0.027 0.000 2.577 18 F HA 0.830 5.357 4.527 0.000 0.000 0.318 18 F C -0.691 175.061 175.800 -0.081 0.000 1.065 18 F CA -1.282 56.670 58.000 -0.080 0.000 0.929 18 F CB 2.013 40.870 39.000 -0.238 0.000 1.237 18 F HN 0.377 nan 8.300 nan 0.000 0.468 19 D N 3.683 124.208 120.400 0.208 0.000 2.452 19 D HA 0.180 4.820 4.640 0.000 0.000 0.226 19 D C -0.030 176.429 176.300 0.266 0.000 1.366 19 D CA -0.333 53.803 54.000 0.226 0.000 0.986 19 D CB 1.706 42.605 40.800 0.166 0.000 1.420 19 D HN 0.852 nan 8.370 nan 0.000 0.583 20 M N 1.525 121.308 119.600 0.305 0.000 2.541 20 M HA 0.375 4.855 4.480 0.000 0.000 0.252 20 M C 1.018 177.300 176.300 -0.030 0.000 1.125 20 M CA 0.744 56.197 55.300 0.256 0.000 1.091 20 M CB 0.226 33.065 32.600 0.399 0.000 1.420 20 M HN 0.333 nan 8.290 nan 0.000 0.486 21 G N 1.783 110.488 108.800 -0.159 0.000 2.828 21 G HA2 -0.157 3.803 3.960 0.000 0.000 0.463 21 G HA3 -0.157 3.803 3.960 0.000 0.000 0.463 21 G C -3.091 171.292 174.900 -0.861 0.000 1.394 21 G CA -0.597 44.165 45.100 -0.563 0.000 0.862 21 G HN 0.366 nan 8.290 nan 0.000 0.540 22 P HA 0.565 nan 4.420 nan 0.000 0.278 22 P C -0.052 177.188 177.300 -0.101 0.000 1.238 22 P CA 0.564 63.396 63.100 -0.447 0.000 0.794 22 P CB 1.487 33.048 31.700 -0.231 0.000 0.955 23 A N 2.120 124.903 122.820 -0.062 0.000 2.313 23 A HA 0.339 4.660 4.320 0.000 0.000 0.323 23 A C 0.511 178.197 177.584 0.170 0.000 1.133 23 A CA -0.539 51.581 52.037 0.139 0.000 0.847 23 A CB 0.197 19.231 19.000 0.057 0.000 1.308 23 A HN 0.567 nan 8.150 nan 0.000 0.475 24 Y N 0.231 120.583 120.300 0.086 0.000 2.263 24 Y HA 0.116 4.666 4.550 0.000 0.000 0.292 24 Y C 0.990 176.903 175.900 0.022 0.000 1.130 24 Y CA 1.951 60.038 58.100 -0.023 0.000 1.179 24 Y CB 0.143 38.544 38.460 -0.098 0.000 0.998 24 Y HN 0.566 nan 8.280 nan 0.000 0.532 25 R N 0.628 121.158 120.500 0.051 0.000 2.560 25 R HA 0.222 4.562 4.340 0.000 0.000 0.267 25 R C -1.834 174.551 176.300 0.141 0.000 1.150 25 R CA -0.584 55.503 56.100 -0.021 0.000 0.997 25 R CB 0.890 31.161 30.300 -0.049 0.000 1.250 25 R HN -0.016 nan 8.270 nan 0.000 0.433 26 I N 6.519 127.157 120.570 0.113 0.000 2.452 26 I HA 0.060 4.230 4.170 0.000 0.000 0.287 26 I C 1.715 177.911 176.117 0.130 0.000 1.079 26 I CA 0.258 61.659 61.300 0.169 0.000 1.387 26 I CB 0.816 38.900 38.000 0.140 0.000 1.404 26 I HN 0.705 nan 8.210 nan 0.000 0.522 27 I N 4.086 124.745 120.570 0.148 0.000 2.385 27 I HA -0.076 4.094 4.170 0.000 0.000 0.244 27 I C 0.827 176.969 176.117 0.042 0.000 1.089 27 I CA 0.849 62.200 61.300 0.085 0.000 1.410 27 I CB 0.091 38.134 38.000 0.072 0.000 1.117 27 I HN 0.723 nan 8.210 nan 0.000 0.429 28 S N -0.478 115.245 115.700 0.039 0.000 2.547 28 S HA 0.624 5.094 4.470 0.000 0.000 0.270 28 S C -0.972 173.599 174.600 -0.048 0.000 1.150 28 S CA -0.796 57.387 58.200 -0.030 0.000 0.850 28 S CB 2.415 65.589 63.200 -0.044 0.000 1.118 28 S HN -0.144 nan 8.310 nan 0.000 0.461 29 V N 1.723 121.550 119.914 -0.144 0.000 2.483 29 V HA 0.560 4.680 4.120 0.000 0.000 0.297 29 V C -0.354 175.609 176.094 -0.218 0.000 1.027 29 V CA -0.578 61.599 62.300 -0.205 0.000 0.855 29 V CB 1.594 33.196 31.823 -0.369 0.000 0.995 29 V HN 0.950 nan 8.190 nan 0.000 0.424 30 K N 5.024 125.319 120.400 -0.177 0.000 2.293 30 K HA 0.641 4.961 4.320 0.000 0.000 0.267 30 K C -1.133 175.348 176.600 -0.199 0.000 1.010 30 K CA -0.560 55.592 56.287 -0.226 0.000 0.875 30 K CB 1.012 33.409 32.500 -0.172 0.000 1.106 30 K HN 0.626 nan 8.250 nan 0.000 0.450 31 I N 5.431 125.818 120.570 -0.305 0.000 2.312 31 I HA 0.230 4.400 4.170 0.000 0.000 0.290 31 I C -0.677 175.283 176.117 -0.261 0.000 1.008 31 I CA -0.596 60.596 61.300 -0.180 0.000 1.226 31 I CB 0.648 38.554 38.000 -0.157 0.000 1.371 31 I HN 0.443 nan 8.210 nan 0.000 0.468 32 F N 5.335 125.242 119.950 -0.072 0.000 2.411 32 F HA 0.466 4.993 4.527 0.000 0.000 0.355 32 F C 0.708 176.530 175.800 0.036 0.000 1.117 32 F CA -0.132 57.855 58.000 -0.022 0.000 1.139 32 F CB 1.197 40.208 39.000 0.018 0.000 1.120 32 F HN 0.465 nan 8.300 nan 0.000 0.493 33 S N 1.273 117.081 115.700 0.180 0.000 2.579 33 S HA 0.920 5.390 4.470 0.000 0.000 0.272 33 S C -0.396 174.281 174.600 0.129 0.000 1.141 33 S CA -0.368 57.927 58.200 0.159 0.000 0.843 33 S CB 1.848 65.153 63.200 0.175 0.000 1.122 33 S HN 0.732 nan 8.310 nan 0.000 0.468 34 G N 0.480 109.325 108.800 0.074 0.000 3.088 34 G HA2 0.353 4.313 3.960 0.000 0.000 0.197 34 G HA3 0.353 4.313 3.960 0.000 0.000 0.197 34 G C -0.181 174.714 174.900 -0.009 0.000 1.611 34 G CA -0.080 45.052 45.100 0.054 0.000 0.771 34 G HN 0.588 nan 8.290 nan 0.000 0.789 35 D N -0.365 119.991 120.400 -0.073 0.000 2.178 35 D HA 0.076 4.716 4.640 0.000 0.000 0.201 35 D C 0.799 176.902 176.300 -0.328 0.000 0.980 35 D CA 0.884 54.783 54.000 -0.167 0.000 0.842 35 D CB 0.374 41.062 40.800 -0.188 0.000 0.948 35 D HN 0.025 nan 8.370 nan 0.000 0.472 36 V N -0.374 119.294 119.914 -0.410 0.000 3.130 36 V HA 0.224 4.344 4.120 0.000 0.000 0.310 36 V C -0.465 175.520 176.094 -0.181 0.000 1.158 36 V CA -1.011 61.014 62.300 -0.459 0.000 1.029 36 V CB 2.800 34.025 31.823 -0.996 0.000 1.057 36 V HN -0.312 nan 8.190 nan 0.000 0.436 37 V N 2.314 122.191 119.914 -0.062 0.000 2.415 37 V HA 0.111 4.231 4.120 0.000 0.000 0.267 37 V C 0.542 176.726 176.094 0.150 0.000 1.042 37 V CA 0.291 62.642 62.300 0.086 0.000 1.000 37 V CB 0.381 32.291 31.823 0.146 0.000 1.015 37 V HN 0.992 nan 8.190 nan 0.000 0.478 38 D N 3.133 123.667 120.400 0.223 0.000 2.162 38 D HA 0.368 5.008 4.640 0.000 0.000 0.203 38 D C 0.784 177.232 176.300 0.248 0.000 0.967 38 D CA 1.479 55.692 54.000 0.355 0.000 0.840 38 D CB 0.255 41.262 40.800 0.344 0.000 0.972 38 D HN 0.773 nan 8.370 nan 0.000 0.482 39 A N -1.007 121.924 122.820 0.185 0.000 2.515 39 A HA 0.582 4.903 4.320 0.000 0.000 0.292 39 A C -1.934 175.676 177.584 0.043 0.000 1.065 39 A CA -0.689 51.360 52.037 0.020 0.000 0.641 39 A CB 0.932 19.830 19.000 -0.170 0.000 1.306 39 A HN -0.098 nan 8.150 nan 0.000 0.441 40 V N 1.256 121.060 119.914 -0.184 0.000 2.733 40 V HA 0.500 4.620 4.120 0.000 0.000 0.306 40 V C -1.621 174.272 176.094 -0.335 0.000 1.084 40 V CA -0.717 61.504 62.300 -0.132 0.000 0.905 40 V CB 2.159 33.909 31.823 -0.122 0.000 1.010 40 V HN 0.840 nan 8.190 nan 0.000 0.424 41 D N 2.801 123.120 120.400 -0.136 0.000 2.256 41 D HA 0.559 5.199 4.640 0.000 0.000 0.240 41 D C -0.680 175.538 176.300 -0.136 0.000 1.062 41 D CA -0.046 53.863 54.000 -0.152 0.000 0.832 41 D CB 2.298 43.136 40.800 0.063 0.000 1.135 41 D HN 0.260 nan 8.370 nan 0.000 0.484 42 V N 2.661 122.497 119.914 -0.130 0.000 2.409 42 V HA 0.376 4.496 4.120 0.000 0.000 0.291 42 V C 0.311 176.536 176.094 0.219 0.000 1.020 42 V CA -0.547 61.790 62.300 0.063 0.000 0.848 42 V CB 1.815 33.742 31.823 0.174 0.000 0.990 42 V HN 0.456 nan 8.190 nan 0.000 0.430 43 T N 6.457 121.120 114.554 0.181 0.000 2.824 43 T HA 0.838 5.188 4.350 0.000 0.000 0.280 43 T C -0.614 174.238 174.700 0.254 0.000 0.995 43 T CA -0.196 61.966 62.100 0.104 0.000 1.009 43 T CB 0.907 69.777 68.868 0.004 0.000 0.955 43 T HN 0.612 nan 8.240 nan 0.000 0.452 44 F N -1.094 118.896 119.950 0.065 0.000 2.741 44 F HA 0.734 5.261 4.527 0.000 0.000 0.313 44 F C -0.328 175.548 175.800 0.128 0.000 1.153 44 F CA -1.406 56.656 58.000 0.103 0.000 0.931 44 F CB 0.718 39.799 39.000 0.135 0.000 1.335 44 F HN 0.531 nan 8.300 nan 0.000 0.460 45 T N -0.941 113.819 114.554 0.344 0.000 2.929 45 T HA 0.658 5.008 4.350 0.000 0.000 0.284 45 T C -1.686 173.296 174.700 0.470 0.000 1.014 45 T CA -0.585 61.680 62.100 0.275 0.000 1.051 45 T CB 1.745 70.754 68.868 0.235 0.000 1.028 45 T HN 1.012 nan 8.240 nan 0.000 0.485 46 Y N 2.134 122.546 120.300 0.186 0.000 2.287 46 Y HA 0.327 4.877 4.550 0.000 0.000 0.325 46 Y C -1.017 175.012 175.900 0.215 0.000 1.139 46 Y CA -1.202 57.053 58.100 0.259 0.000 1.167 46 Y CB 0.594 39.291 38.460 0.396 0.000 1.158 46 Y HN 0.849 nan 8.280 nan 0.000 0.434 47 Y N 3.935 124.075 120.300 -0.267 0.000 3.225 47 Y HA -0.244 4.306 4.550 0.000 0.000 0.211 47 Y C 1.422 177.245 175.900 -0.128 0.000 1.223 47 Y CA 1.761 59.694 58.100 -0.278 0.000 1.284 47 Y CB -1.323 36.898 38.460 -0.399 0.000 1.367 47 Y HN 1.092 nan 8.280 nan 0.000 0.566 48 G N -1.168 107.596 108.800 -0.060 0.000 2.175 48 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 48 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 48 G C 0.225 175.141 174.900 0.026 0.000 0.982 48 G CA 0.113 45.195 45.100 -0.031 0.000 0.641 48 G HN 0.436 nan 8.290 nan 0.000 0.527 49 K N 0.387 120.837 120.400 0.082 0.000 2.203 49 K HA 0.635 4.955 4.320 0.000 0.000 0.251 49 K C -0.272 176.356 176.600 0.047 0.000 0.944 49 K CA -0.106 56.227 56.287 0.077 0.000 0.829 49 K CB 1.963 34.538 32.500 0.125 0.000 1.125 49 K HN 0.148 nan 8.250 nan 0.000 0.430 50 T N 1.151 115.692 114.554 -0.022 0.000 2.797 50 T HA 0.294 4.644 4.350 0.000 0.000 0.279 50 T C -0.872 173.702 174.700 -0.209 0.000 0.991 50 T CA -0.635 61.406 62.100 -0.099 0.000 0.979 50 T CB 0.760 69.594 68.868 -0.056 0.000 0.943 50 T HN 0.398 nan 8.240 nan 0.000 0.444 51 E N 3.004 122.926 120.200 -0.464 0.000 2.343 51 E HA 0.492 4.842 4.350 0.000 0.000 0.270 51 E C -0.934 175.289 176.600 -0.628 0.000 0.895 51 E CA -0.831 55.218 56.400 -0.585 0.000 0.767 51 E CB 2.381 31.562 29.700 -0.865 0.000 1.248 51 E HN 0.673 nan 8.360 nan 0.000 0.440 52 T N 1.950 116.306 114.554 -0.331 0.000 2.861 52 T HA 0.522 4.873 4.350 0.000 0.000 0.287 52 T C -0.427 174.206 174.700 -0.112 0.000 1.003 52 T CA -0.875 61.117 62.100 -0.180 0.000 0.977 52 T CB 1.289 70.089 68.868 -0.112 0.000 0.996 52 T HN 0.058 nan 8.240 nan 0.000 0.448 53 R N 1.629 122.071 120.500 -0.096 0.000 2.599 53 R HA 0.396 4.736 4.340 0.000 0.000 0.295 53 R C -1.022 174.899 176.300 -0.632 0.000 0.963 53 R CA -0.831 55.077 56.100 -0.321 0.000 0.883 53 R CB 1.517 31.609 30.300 -0.348 0.000 1.171 53 R HN 0.741 nan 8.270 nan 0.000 0.450 54 H N 2.057 120.746 119.070 -0.635 0.000 2.519 54 H HA 0.442 4.998 4.556 0.000 0.000 0.316 54 H C -1.009 173.897 175.328 -0.703 0.000 1.065 54 H CA -0.180 55.515 56.048 -0.588 0.000 1.264 54 H CB 0.408 29.974 29.762 -0.327 0.000 1.413 54 H HN 0.387 nan 8.280 nan 0.000 0.465 55 F N 4.480 124.061 119.950 -0.614 0.000 2.467 55 F HA 0.545 5.072 4.527 0.000 0.000 0.336 55 F C 1.018 176.524 175.800 -0.491 0.000 1.123 55 F CA 0.128 57.730 58.000 -0.665 0.000 0.964 55 F CB 1.862 40.052 39.000 -1.349 0.000 1.136 55 F HN 0.939 nan 8.300 nan 0.000 0.447 56 G N 1.602 110.407 108.800 0.008 0.000 2.428 56 G HA2 0.246 4.206 3.960 0.000 0.000 0.202 56 G HA3 0.246 4.206 3.960 0.000 0.000 0.202 56 G C -0.397 174.598 174.900 0.158 0.000 1.247 56 G CA -0.562 44.587 45.100 0.080 0.000 1.020 56 G HN 1.073 nan 8.290 nan 0.000 0.529 57 G N -1.667 107.211 108.800 0.131 0.000 2.795 57 G HA2 0.697 4.657 3.960 0.000 0.000 0.267 57 G HA3 0.697 4.657 3.960 0.000 0.000 0.267 57 G C 1.095 176.008 174.900 0.021 0.000 1.362 57 G CA 1.082 46.212 45.100 0.050 0.000 1.048 57 G HN 1.941 nan 8.290 nan 0.000 0.547 58 S N -1.357 114.288 115.700 -0.091 0.000 2.540 58 S HA 0.349 4.819 4.470 0.000 0.000 0.218 58 S C 1.119 175.680 174.600 -0.064 0.000 0.977 58 S CA 0.217 58.310 58.200 -0.178 0.000 0.918 58 S CB 0.273 63.354 63.200 -0.199 0.000 0.806 58 S HN 0.861 nan 8.310 nan 0.000 0.496 59 G N 0.385 109.213 108.800 0.047 0.000 2.616 59 G HA2 0.559 4.519 3.960 0.000 0.000 0.268 59 G HA3 0.559 4.519 3.960 0.000 0.000 0.268 59 G C 0.455 175.486 174.900 0.218 0.000 1.213 59 G CA -0.037 45.151 45.100 0.147 0.000 0.926 59 G HN 1.284 nan 8.290 nan 0.000 0.523 60 G N -1.753 107.180 108.800 0.222 0.000 2.707 60 G HA2 0.207 4.167 3.960 0.000 0.000 0.686 60 G HA3 0.207 4.167 3.960 0.000 0.000 0.686 60 G C -0.300 174.734 174.900 0.224 0.000 1.315 60 G CA -0.190 45.049 45.100 0.231 0.000 0.832 60 G HN 1.106 nan 8.290 nan 0.000 0.573 61 T N 3.721 118.337 114.554 0.102 0.000 2.795 61 T HA 0.682 5.032 4.350 0.000 0.000 0.282 61 T C -2.132 172.393 174.700 -0.292 0.000 0.980 61 T CA -0.669 61.396 62.100 -0.058 0.000 1.012 61 T CB 2.098 70.915 68.868 -0.085 0.000 0.936 61 T HN 0.623 nan 8.240 nan 0.000 0.457 62 P HA 0.264 nan 4.420 nan 0.000 0.279 62 P C -1.002 175.803 177.300 -0.824 0.000 1.239 62 P CA -0.494 62.027 63.100 -0.964 0.000 0.789 62 P CB 0.726 31.683 31.700 -1.239 0.000 0.933 63 H N 1.419 120.116 119.070 -0.621 0.000 2.800 63 H HA 0.250 4.806 4.556 0.000 0.000 0.322 63 H C -0.100 174.938 175.328 -0.482 0.000 0.979 63 H CA -0.362 55.358 56.048 -0.547 0.000 1.277 63 H CB 1.442 30.661 29.762 -0.904 0.000 1.484 63 H HN 0.445 nan 8.280 nan 0.000 0.512 64 E N 3.908 123.977 120.200 -0.218 0.000 2.290 64 E HA 0.190 4.540 4.350 0.000 0.000 0.277 64 E C 0.041 176.519 176.600 -0.204 0.000 1.035 64 E CA -0.313 55.966 56.400 -0.202 0.000 0.873 64 E CB 1.361 30.972 29.700 -0.149 0.000 1.029 64 E HN 0.460 nan 8.360 nan 0.000 0.419 65 I N 4.166 124.551 120.570 -0.308 0.000 2.306 65 I HA 0.125 4.296 4.170 0.000 0.000 0.288 65 I C -0.410 175.541 176.117 -0.277 0.000 1.036 65 I CA -0.626 60.377 61.300 -0.496 0.000 1.221 65 I CB 0.972 38.554 38.000 -0.696 0.000 1.385 65 I HN 0.113 nan 8.210 nan 0.000 0.472 66 V N 7.478 127.289 119.914 -0.172 0.000 2.370 66 V HA 0.333 4.453 4.120 0.000 0.000 0.279 66 V C 0.285 176.358 176.094 -0.034 0.000 1.029 66 V CA -0.611 61.644 62.300 -0.075 0.000 0.870 66 V CB 1.476 33.280 31.823 -0.032 0.000 0.984 66 V HN 0.489 nan 8.190 nan 0.000 0.451 67 L N 5.522 126.738 121.223 -0.012 0.000 2.281 67 L HA 0.384 4.724 4.340 0.000 0.000 0.285 67 L C 0.478 177.375 176.870 0.045 0.000 1.074 67 L CA -0.458 54.399 54.840 0.028 0.000 0.817 67 L CB 0.907 42.991 42.059 0.041 0.000 1.168 67 L HN 0.642 nan 8.230 nan 0.000 0.434 68 Q N 1.628 121.463 119.800 0.059 0.000 2.247 68 Q HA 0.231 4.571 4.340 0.000 0.000 0.184 68 Q C 0.335 176.371 176.000 0.060 0.000 1.067 68 Q CA -0.240 55.596 55.803 0.055 0.000 1.115 68 Q CB 0.125 28.897 28.738 0.056 0.000 1.147 68 Q HN 0.630 nan 8.270 nan 0.000 0.599 69 E N -0.118 120.114 120.200 0.054 0.000 2.480 69 E HA 0.337 4.687 4.350 0.000 0.000 0.258 69 E C 0.999 177.643 176.600 0.072 0.000 0.984 69 E CA 0.387 56.820 56.400 0.055 0.000 0.930 69 E CB -1.093 nan 29.700 nan 0.000 0.936 69 E HN 0.752 nan 8.360 nan 0.000 0.466 70 G N 1.924 110.773 108.800 0.082 0.000 2.296 70 G HA2 -0.307 3.653 3.960 0.000 0.000 0.282 70 G HA3 -0.307 3.653 3.960 0.000 0.000 0.282 70 G C 0.259 175.294 174.900 0.225 0.000 1.014 70 G CA 0.786 45.963 45.100 0.128 0.000 0.812 70 G HN 0.929 nan 8.290 nan 0.000 0.508 71 E N -0.257 120.053 120.200 0.182 0.000 2.191 71 E HA 0.673 5.023 4.350 0.000 0.000 0.278 71 E C -0.069 176.668 176.600 0.227 0.000 0.972 71 E CA -1.263 55.222 56.400 0.142 0.000 0.804 71 E CB 0.680 30.429 29.700 0.082 0.000 1.110 71 E HN 0.564 nan 8.360 nan 0.000 0.394 72 Y N 1.107 121.434 120.300 0.044 0.000 2.562 72 Y HA 0.436 4.986 4.550 0.000 0.000 0.345 72 Y C -1.148 174.796 175.900 0.072 0.000 1.045 72 Y CA -1.439 56.684 58.100 0.039 0.000 1.028 72 Y CB 0.797 39.266 38.460 0.014 0.000 1.297 72 Y HN 0.270 nan 8.280 nan 0.000 0.463 73 L N 3.552 124.880 121.223 0.175 0.000 2.433 73 L HA 0.220 4.560 4.340 0.000 0.000 0.275 73 L C 0.744 177.717 176.870 0.173 0.000 1.128 73 L CA -0.513 54.422 54.840 0.159 0.000 0.875 73 L CB 0.947 43.115 42.059 0.182 0.000 1.171 73 L HN 0.858 nan 8.230 nan 0.000 0.463 74 V N -0.155 119.822 119.914 0.105 0.000 3.276 74 V HA 0.605 4.725 4.120 0.000 0.000 0.319 74 V C 0.426 176.581 176.094 0.102 0.000 1.427 74 V CA 0.159 62.516 62.300 0.094 0.000 1.102 74 V CB 0.393 32.208 31.823 -0.013 0.000 1.020 74 V HN 0.711 nan 8.190 nan 0.000 0.456 75 G N 0.282 109.172 108.800 0.151 0.000 2.755 75 G HA2 0.628 4.588 3.960 0.000 0.000 0.297 75 G HA3 0.628 4.588 3.960 0.000 0.000 0.297 75 G C -1.700 173.279 174.900 0.131 0.000 1.441 75 G CA -0.574 44.588 45.100 0.104 0.000 0.964 75 G HN 0.235 nan 8.290 nan 0.000 0.540 76 M N 0.981 120.575 119.600 -0.010 0.000 2.378 76 M HA 0.754 5.234 4.480 0.000 0.000 0.289 76 M C -0.753 175.350 176.300 -0.328 0.000 1.136 76 M CA -0.700 54.470 55.300 -0.217 0.000 0.917 76 M CB 2.011 34.559 32.600 -0.086 0.000 1.669 76 M HN 0.974 nan 8.290 nan 0.000 0.461 77 K N 2.045 122.135 120.400 -0.517 0.000 2.551 77 K HA 0.943 5.263 4.320 0.000 0.000 0.269 77 K C -0.880 175.136 176.600 -0.974 0.000 0.949 77 K CA -0.196 55.609 56.287 -0.802 0.000 0.849 77 K CB 1.782 33.958 32.500 -0.540 0.000 1.411 77 K HN 1.151 nan 8.250 nan 0.000 0.432 78 G N -0.149 107.706 108.800 -1.575 0.000 2.428 78 G HA2 0.587 4.547 3.960 0.000 0.000 0.305 78 G HA3 0.587 4.547 3.960 0.000 0.000 0.305 78 G C -1.797 172.704 174.900 -0.665 0.000 1.260 78 G CA -0.372 44.208 45.100 -0.867 0.000 0.853 78 G HN 0.731 nan 8.290 nan 0.000 0.480 79 E N -0.613 119.530 120.200 -0.096 0.000 2.314 79 E HA 0.550 4.900 4.350 0.000 0.000 0.272 79 E C -1.573 175.192 176.600 0.274 0.000 0.884 79 E CA -0.727 55.698 56.400 0.042 0.000 0.753 79 E CB 2.724 32.359 29.700 -0.108 0.000 1.213 79 E HN 0.558 nan 8.360 nan 0.000 0.432 80 F N -0.697 119.376 119.950 0.205 0.000 2.546 80 F HA 0.924 5.451 4.527 -0.000 0.000 0.320 80 F C 0.140 175.996 175.800 0.095 0.000 1.076 80 F CA -0.759 57.329 58.000 0.147 0.000 0.928 80 F CB 2.077 41.169 39.000 0.152 0.000 1.189 80 F HN 0.545 nan 8.300 nan 0.000 0.465 81 G N 0.970 109.895 108.800 0.207 0.000 2.559 81 G HA2 0.186 4.147 3.960 0.000 0.000 0.291 81 G HA3 0.186 4.147 3.960 0.000 0.000 0.291 81 G C -2.198 172.796 174.900 0.157 0.000 1.424 81 G CA -1.242 43.929 45.100 0.117 0.000 0.786 81 G HN 0.771 nan 8.290 nan 0.000 0.485 82 N N -0.132 118.641 118.700 0.121 0.000 2.431 82 N HA 0.164 4.904 4.740 0.000 0.000 0.265 82 N C -1.463 174.123 175.510 0.128 0.000 1.184 82 N CA 0.063 53.186 53.050 0.121 0.000 0.943 82 N CB 0.514 39.047 38.487 0.077 0.000 1.080 82 N HN 0.456 nan 8.380 nan 0.000 0.477 83 Y N 3.874 124.178 120.300 0.006 0.000 2.447 83 Y HA 0.203 4.753 4.550 0.000 0.000 0.325 83 Y C -0.152 175.773 175.900 0.042 0.000 0.976 83 Y CA -0.513 57.551 58.100 -0.059 0.000 1.280 83 Y CB -0.213 38.196 38.460 -0.085 0.000 1.104 83 Y HN 0.768 nan 8.280 nan 0.000 0.486 84 H N 3.879 122.783 119.070 -0.276 0.000 2.594 84 H HA -0.214 4.342 4.556 0.000 0.000 0.316 84 H C 1.314 176.604 175.328 -0.063 0.000 1.107 84 H CA 1.393 57.302 56.048 -0.232 0.000 1.133 84 H CB -0.891 28.631 29.762 -0.401 0.000 1.459 84 H HN 1.108 nan 8.280 nan 0.000 0.411 85 G N -2.052 106.803 108.800 0.092 0.000 2.231 85 G HA2 -0.200 3.760 3.960 0.000 0.000 0.206 85 G HA3 -0.200 3.760 3.960 0.000 0.000 0.206 85 G C -0.065 174.909 174.900 0.124 0.000 0.996 85 G CA -0.111 45.049 45.100 0.101 0.000 0.645 85 G HN 0.456 nan 8.290 nan 0.000 0.498 86 V N 1.412 121.430 119.914 0.173 0.000 2.638 86 V HA 0.571 4.691 4.120 0.000 0.000 0.306 86 V C 0.456 176.675 176.094 0.208 0.000 1.052 86 V CA -0.785 61.632 62.300 0.194 0.000 0.885 86 V CB 2.130 34.100 31.823 0.246 0.000 0.999 86 V HN 0.344 nan 8.190 nan 0.000 0.424 87 V N 6.244 126.263 119.914 0.175 0.000 2.397 87 V HA 0.288 4.408 4.120 0.000 0.000 0.262 87 V C 0.171 176.384 176.094 0.198 0.000 1.047 87 V CA 0.113 62.529 62.300 0.192 0.000 1.003 87 V CB 0.561 32.487 31.823 0.171 0.000 1.037 87 V HN 0.694 nan 8.190 nan 0.000 0.480 88 V N 3.073 123.119 119.914 0.220 0.000 3.074 88 V HA 0.632 4.752 4.120 0.000 0.000 0.314 88 V C -0.133 176.087 176.094 0.209 0.000 1.117 88 V CA -1.101 61.319 62.300 0.201 0.000 1.014 88 V CB 2.057 33.994 31.823 0.190 0.000 1.057 88 V HN 0.250 nan 8.190 nan 0.000 0.438 89 V N 2.515 122.547 119.914 0.197 0.000 2.403 89 V HA 0.321 4.441 4.120 0.000 0.000 0.265 89 V C 1.549 177.711 176.094 0.114 0.000 1.034 89 V CA 1.328 63.766 62.300 0.231 0.000 1.036 89 V CB 0.221 32.192 31.823 0.248 0.000 1.032 89 V HN 1.215 nan 8.190 nan 0.000 0.478 90 G N 5.341 114.192 108.800 0.086 0.000 2.539 90 G HA2 0.064 4.024 3.960 0.000 0.000 0.215 90 G HA3 0.064 4.024 3.960 0.000 0.000 0.215 90 G C 0.573 175.455 174.900 -0.030 0.000 1.141 90 G CA 0.052 45.127 45.100 -0.042 0.000 0.806 90 G HN 0.559 nan 8.290 nan 0.000 0.533 91 K N -0.386 120.024 120.400 0.016 0.000 2.464 91 K HA 0.652 4.972 4.320 0.000 0.000 0.253 91 K C -1.799 174.801 176.600 0.000 0.000 0.933 91 K CA -0.566 55.710 56.287 -0.018 0.000 0.801 91 K CB 2.778 35.222 32.500 -0.093 0.000 1.271 91 K HN -0.020 nan 8.250 nan 0.000 0.430 92 L N 1.163 122.394 121.223 0.014 0.000 2.482 92 L HA 0.747 5.087 4.340 0.000 0.000 0.263 92 L C -1.066 175.776 176.870 -0.047 0.000 0.957 92 L CA -0.414 54.427 54.840 0.002 0.000 0.836 92 L CB 2.237 44.394 42.059 0.164 0.000 1.324 92 L HN 0.880 nan 8.230 nan 0.000 0.406 93 G N 2.202 110.850 108.800 -0.254 0.000 2.704 93 G HA2 0.703 4.663 3.960 0.000 0.000 0.293 93 G HA3 0.703 4.663 3.960 0.000 0.000 0.293 93 G C -2.139 172.546 174.900 -0.359 0.000 1.421 93 G CA -0.368 44.603 45.100 -0.216 0.000 0.870 93 G HN 0.340 nan 8.290 nan 0.000 0.492 94 F N 0.212 120.239 119.950 0.128 0.000 2.613 94 F HA 0.734 5.261 4.527 0.000 0.000 0.314 94 F C 0.426 176.332 175.800 0.178 0.000 1.075 94 F CA -0.705 57.397 58.000 0.170 0.000 0.945 94 F CB 2.966 42.105 39.000 0.231 0.000 1.310 94 F HN 0.595 nan 8.300 nan 0.000 0.467 95 S N -0.466 115.438 115.700 0.340 0.000 2.536 95 S HA 0.790 5.260 4.470 0.000 0.000 0.287 95 S C -0.575 174.143 174.600 0.197 0.000 1.101 95 S CA -0.634 57.700 58.200 0.224 0.000 0.950 95 S CB 1.678 64.918 63.200 0.067 0.000 1.056 95 S HN 0.774 nan 8.310 nan 0.000 0.481 96 T N -0.680 113.971 114.554 0.162 0.000 2.893 96 T HA 0.402 4.752 4.350 0.000 0.000 0.279 96 T C 1.154 175.795 174.700 -0.097 0.000 0.991 96 T CA -0.560 61.564 62.100 0.041 0.000 0.950 96 T CB 0.362 69.300 68.868 0.116 0.000 1.223 96 T HN 0.672 nan 8.240 nan 0.000 0.585 97 N N 0.382 118.924 118.700 -0.263 0.000 2.459 97 N HA -0.072 4.668 4.740 0.000 0.000 0.181 97 N C 1.063 176.497 175.510 -0.126 0.000 1.046 97 N CA 0.477 53.366 53.050 -0.269 0.000 0.904 97 N CB -0.088 38.118 38.487 -0.468 0.000 0.964 97 N HN 0.424 nan 8.380 nan 0.000 0.444 98 K N 0.559 120.913 120.400 -0.077 0.000 2.287 98 K HA 0.131 4.451 4.320 0.000 0.000 0.199 98 K C 0.799 177.363 176.600 -0.061 0.000 1.061 98 K CA 0.707 56.968 56.287 -0.043 0.000 0.976 98 K CB 0.667 33.163 32.500 -0.007 0.000 0.898 98 K HN 0.537 nan 8.250 nan 0.000 0.492 99 K N -0.401 119.954 120.400 -0.076 0.000 2.617 99 K HA 0.339 4.659 4.320 0.000 0.000 0.293 99 K C -0.977 175.490 176.600 -0.222 0.000 1.034 99 K CA -0.829 55.352 56.287 -0.177 0.000 0.884 99 K CB 1.356 33.693 32.500 -0.272 0.000 1.541 99 K HN -0.082 nan 8.250 nan 0.000 0.409 100 S N -0.290 115.221 115.700 -0.315 0.000 2.621 100 S HA 0.626 5.096 4.470 0.000 0.000 0.302 100 S C -1.182 173.151 174.600 -0.446 0.000 1.093 100 S CA -0.674 57.383 58.200 -0.239 0.000 1.017 100 S CB 0.473 63.593 63.200 -0.134 0.000 1.077 100 S HN 0.499 nan 8.310 nan 0.000 0.517 101 Y N 0.417 120.720 120.300 0.006 0.000 2.425 101 Y HA 0.649 5.199 4.550 0.000 0.000 0.344 101 Y C 1.145 176.862 175.900 -0.305 0.000 0.969 101 Y CA 0.299 58.406 58.100 0.011 0.000 1.052 101 Y CB 1.833 40.448 38.460 0.258 0.000 1.215 101 Y HN 1.347 nan 8.280 nan 0.000 0.451 102 G N 3.033 111.496 108.800 -0.563 0.000 2.527 102 G HA2 -0.231 3.729 3.960 0.000 0.000 0.268 102 G HA3 -0.231 3.729 3.960 0.000 0.000 0.268 102 G C -2.597 171.926 174.900 -0.629 0.000 1.175 102 G CA -0.826 43.483 45.100 -1.319 0.000 0.962 102 G HN 0.555 nan 8.290 nan 0.000 0.560 103 P HA 0.665 nan 4.420 nan 0.000 0.276 103 P C -0.684 176.192 177.300 -0.707 0.000 1.252 103 P CA -0.418 62.286 63.100 -0.660 0.000 0.802 103 P CB 0.287 31.774 31.700 -0.355 0.000 1.035 104 F N -0.125 119.795 119.950 -0.049 0.000 2.480 104 F HA 0.701 5.228 4.527 0.000 0.000 0.329 104 F C 0.985 176.775 175.800 -0.017 0.000 1.091 104 F CA -0.167 57.813 58.000 -0.032 0.000 0.972 104 F CB 1.740 40.752 39.000 0.019 0.000 1.150 104 F HN 0.630 nan 8.300 nan 0.000 0.467 105 G N 2.273 111.162 108.800 0.149 0.000 2.576 105 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 105 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 105 G C -0.871 174.021 174.900 -0.014 0.000 1.242 105 G CA -1.024 44.102 45.100 0.043 0.000 0.819 105 G HN 0.606 nan 8.290 nan 0.000 0.655 106 N N -0.478 118.195 118.700 -0.045 0.000 2.197 106 N HA 0.198 4.938 4.740 0.000 0.000 0.228 106 N C -0.020 175.454 175.510 -0.061 0.000 1.212 106 N CA 0.309 53.332 53.050 -0.044 0.000 0.883 106 N CB 1.308 39.784 38.487 -0.019 0.000 1.107 106 N HN 0.538 nan 8.380 nan 0.000 0.519 107 T N 0.396 114.895 114.554 -0.091 0.000 2.788 107 T HA 0.471 4.821 4.350 0.000 0.000 0.296 107 T C 0.741 175.398 174.700 -0.071 0.000 1.009 107 T CA -0.626 61.423 62.100 -0.084 0.000 0.949 107 T CB 1.610 70.393 68.868 -0.141 0.000 0.946 107 T HN 0.111 nan 8.240 nan 0.000 0.453 108 G N 1.546 110.309 108.800 -0.062 0.000 2.606 108 G HA2 0.644 4.605 3.960 0.000 0.000 0.252 108 G HA3 0.644 4.605 3.960 0.000 0.000 0.252 108 G C 0.250 175.103 174.900 -0.078 0.000 1.206 108 G CA 0.066 45.120 45.100 -0.075 0.000 0.861 108 G HN 0.980 nan 8.290 nan 0.000 0.561 109 G N -1.461 107.270 108.800 -0.116 0.000 2.474 109 G HA2 0.432 4.392 3.960 0.000 0.000 0.234 109 G HA3 0.432 4.392 3.960 0.000 0.000 0.234 109 G C -0.647 174.100 174.900 -0.255 0.000 1.204 109 G CA -0.263 44.740 45.100 -0.162 0.000 0.939 109 G HN 0.717 nan 8.290 nan 0.000 0.491 110 T N 3.786 118.063 114.554 -0.461 0.000 2.769 110 T HA 0.456 4.806 4.350 0.000 0.000 0.293 110 T C -2.166 172.241 174.700 -0.488 0.000 0.931 110 T CA -0.203 61.567 62.100 -0.550 0.000 1.139 110 T CB 1.214 69.576 68.868 -0.844 0.000 0.881 110 T HN 0.364 nan 8.240 nan 0.000 0.532 111 P HA 0.414 nan 4.420 nan 0.000 0.277 111 P C -0.896 176.430 177.300 0.044 0.000 1.240 111 P CA -0.550 62.464 63.100 -0.144 0.000 0.798 111 P CB 0.556 32.158 31.700 -0.162 0.000 0.979 112 F N -1.328 118.545 119.950 -0.128 0.000 2.613 112 F HA 0.761 5.288 4.527 -0.000 0.000 0.310 112 F C -1.186 174.393 175.800 -0.370 0.000 1.085 112 F CA -1.050 56.798 58.000 -0.253 0.000 0.945 112 F CB 1.681 40.382 39.000 -0.500 0.000 1.298 112 F HN 0.385 nan 8.300 nan 0.000 0.455 113 S N 2.581 118.099 115.700 -0.304 0.000 2.572 113 S HA 0.687 5.157 4.470 0.000 0.000 0.274 113 S C -1.838 172.637 174.600 -0.210 0.000 1.150 113 S CA -0.663 57.337 58.200 -0.333 0.000 0.944 113 S CB 1.703 64.766 63.200 -0.229 0.000 1.071 113 S HN 1.170 nan 8.310 nan 0.000 0.479 114 L N 3.109 124.214 121.223 -0.197 0.000 2.457 114 L HA 0.569 4.909 4.340 0.000 0.000 0.252 114 L C -2.854 174.010 176.870 -0.010 0.000 1.132 114 L CA -1.581 53.223 54.840 -0.060 0.000 0.938 114 L CB 1.045 43.090 42.059 -0.023 0.000 1.246 114 L HN 0.460 nan 8.230 nan 0.000 0.476 115 P HA 0.327 nan 4.420 nan 0.000 0.280 115 P C -0.731 176.597 177.300 0.047 0.000 1.244 115 P CA 0.121 63.228 63.100 0.011 0.000 0.784 115 P CB 1.011 32.709 31.700 -0.004 0.000 0.913 116 I N 2.181 122.787 120.570 0.060 0.000 2.371 116 I HA 0.269 4.439 4.170 0.000 0.000 0.282 116 I C 1.339 177.500 176.117 0.073 0.000 1.031 116 I CA -0.559 60.789 61.300 0.081 0.000 1.180 116 I CB 1.348 39.415 38.000 0.111 0.000 1.336 116 I HN 0.339 nan 8.210 nan 0.000 0.467 117 A N 5.098 127.954 122.820 0.061 0.000 1.930 117 A HA 0.362 4.682 4.320 0.000 0.000 0.217 117 A C 1.152 178.778 177.584 0.069 0.000 1.175 117 A CA 1.309 53.378 52.037 0.054 0.000 0.627 117 A CB 0.058 19.083 19.000 0.042 0.000 0.815 117 A HN 0.703 nan 8.150 nan 0.000 0.443 118 A N -2.270 120.596 122.820 0.077 0.000 2.455 118 A HA 0.658 4.978 4.320 0.000 0.000 0.300 118 A C 0.296 177.934 177.584 0.090 0.000 1.040 118 A CA 0.147 52.235 52.037 0.085 0.000 0.697 118 A CB 0.503 19.538 19.000 0.059 0.000 1.265 118 A HN 2.158 nan 8.150 nan 0.000 0.407 119 G N 0.982 109.844 108.800 0.103 0.000 2.566 119 G HA2 0.402 4.362 3.960 0.000 0.000 0.599 119 G HA3 0.402 4.362 3.960 0.000 0.000 0.599 119 G C -0.739 174.261 174.900 0.166 0.000 1.292 119 G CA -0.135 45.018 45.100 0.090 0.000 0.922 119 G HN 1.876 nan 8.290 nan 0.000 0.514 120 K N -1.518 118.964 120.400 0.135 0.000 2.555 120 K HA 0.710 5.030 4.320 0.000 0.000 0.279 120 K C -0.831 175.848 176.600 0.131 0.000 0.986 120 K CA -1.223 55.188 56.287 0.207 0.000 0.880 120 K CB 1.683 34.329 32.500 0.245 0.000 1.474 120 K HN 0.631 nan 8.250 nan 0.000 0.433 121 I N 2.557 123.207 120.570 0.134 0.000 2.452 121 I HA -0.020 4.150 4.170 0.000 0.000 0.287 121 I C 0.866 176.978 176.117 -0.008 0.000 1.079 121 I CA -0.058 61.270 61.300 0.047 0.000 1.387 121 I CB 1.299 39.317 38.000 0.030 0.000 1.404 121 I HN 0.884 nan 8.210 nan 0.000 0.522 122 S N 3.378 119.061 115.700 -0.027 0.000 2.559 122 S HA 0.547 5.017 4.470 0.000 0.000 0.226 122 S C 0.398 174.924 174.600 -0.124 0.000 1.000 122 S CA -0.032 58.141 58.200 -0.045 0.000 0.948 122 S CB 0.639 63.834 63.200 -0.007 0.000 0.870 122 S HN 0.896 nan 8.310 nan 0.000 0.497 123 G N 0.090 108.759 108.800 -0.218 0.000 2.313 123 G HA2 0.475 4.435 3.960 0.000 0.000 0.296 123 G HA3 0.475 4.435 3.960 0.000 0.000 0.296 123 G C -1.886 172.890 174.900 -0.208 0.000 1.356 123 G CA -0.944 44.022 45.100 -0.224 0.000 0.833 123 G HN 0.156 nan 8.290 nan 0.000 0.552 124 F N -0.505 119.667 119.950 0.370 0.000 2.620 124 F HA 0.889 5.416 4.527 0.000 0.000 0.320 124 F C 0.009 176.121 175.800 0.520 0.000 1.069 124 F CA -0.751 57.525 58.000 0.461 0.000 0.953 124 F CB 2.506 41.749 39.000 0.405 0.000 1.322 124 F HN 0.696 nan 8.300 nan 0.000 0.479 125 F N -0.843 119.277 119.950 0.283 0.000 2.741 125 F HA 0.967 5.494 4.527 0.000 0.000 0.313 125 F C -0.332 175.019 175.800 -0.749 0.000 1.153 125 F CA -0.780 57.083 58.000 -0.228 0.000 0.931 125 F CB 1.653 40.574 39.000 -0.132 0.000 1.335 125 F HN 0.838 nan 8.300 nan 0.000 0.460 126 G N 1.225 109.077 108.800 -1.580 0.000 2.491 126 G HA2 0.452 4.412 3.960 0.000 0.000 0.183 126 G HA3 0.452 4.412 3.960 0.000 0.000 0.183 126 G C -2.042 172.167 174.900 -1.151 0.000 1.221 126 G CA -1.195 43.096 45.100 -1.349 0.000 0.996 126 G HN 0.807 nan 8.290 nan 0.000 0.474 127 R N -0.709 119.472 120.500 -0.531 0.000 2.673 127 R HA 0.667 5.007 4.340 0.000 0.000 0.281 127 R C -0.596 175.883 176.300 0.298 0.000 0.991 127 R CA -0.340 55.725 56.100 -0.058 0.000 0.896 127 R CB 2.359 32.623 30.300 -0.059 0.000 1.201 127 R HN 1.171 nan 8.270 nan 0.000 0.457 128 G N -0.209 108.799 108.800 0.348 0.000 2.718 128 G HA2 0.598 4.558 3.960 0.000 0.000 0.295 128 G HA3 0.598 4.558 3.960 0.000 0.000 0.295 128 G C -0.858 174.154 174.900 0.186 0.000 1.421 128 G CA -0.223 45.054 45.100 0.294 0.000 0.902 128 G HN 0.655 nan 8.290 nan 0.000 0.501 129 G N -0.078 108.802 108.800 0.132 0.000 3.190 129 G HA2 0.448 4.408 3.960 0.000 0.000 0.191 129 G HA3 0.448 4.408 3.960 0.000 0.000 0.191 129 G C 0.463 175.353 174.900 -0.017 0.000 1.523 129 G CA 0.836 45.969 45.100 0.054 0.000 0.842 129 G HN 0.635 nan 8.290 nan 0.000 0.782 130 D N -0.367 119.937 120.400 -0.159 0.000 2.348 130 D HA 0.202 4.842 4.640 0.000 0.000 0.211 130 D C 0.326 176.379 176.300 -0.412 0.000 0.998 130 D CA 0.159 53.958 54.000 -0.335 0.000 0.873 130 D CB 0.021 40.515 40.800 -0.510 0.000 0.925 130 D HN 0.278 nan 8.370 nan 0.000 0.524 131 F N -0.488 119.530 119.950 0.113 0.000 2.654 131 F HA 0.412 4.939 4.527 0.000 0.000 0.334 131 F C 0.176 176.050 175.800 0.122 0.000 1.078 131 F CA -1.689 56.380 58.000 0.115 0.000 0.986 131 F CB 1.948 41.027 39.000 0.131 0.000 1.362 131 F HN -0.301 nan 8.300 nan 0.000 0.498 132 I N 1.915 122.692 120.570 0.344 0.000 2.278 132 I HA 0.086 4.256 4.170 0.000 0.000 0.296 132 I C -0.210 176.053 176.117 0.243 0.000 1.121 132 I CA 0.041 61.500 61.300 0.265 0.000 1.267 132 I CB 0.315 38.451 38.000 0.227 0.000 1.447 132 I HN 0.677 nan 8.210 nan 0.000 0.509 133 D N 5.875 126.409 120.400 0.224 0.000 2.144 133 D HA 0.047 4.687 4.640 0.000 0.000 0.200 133 D C 0.385 176.730 176.300 0.075 0.000 0.978 133 D CA 1.168 55.264 54.000 0.159 0.000 0.833 133 D CB 0.224 41.099 40.800 0.126 0.000 0.961 133 D HN 0.603 nan 8.370 nan 0.000 0.470 134 A N -0.564 122.283 122.820 0.044 0.000 2.589 134 A HA 0.642 4.962 4.320 0.000 0.000 0.296 134 A C -1.710 175.820 177.584 -0.090 0.000 1.062 134 A CA -0.604 51.377 52.037 -0.094 0.000 0.686 134 A CB 1.107 19.974 19.000 -0.222 0.000 1.282 134 A HN 0.091 nan 8.150 nan 0.000 0.404 135 I N 0.655 121.146 120.570 -0.131 0.000 2.769 135 I HA 0.807 4.978 4.170 0.000 0.000 0.298 135 I C 0.125 176.092 176.117 -0.249 0.000 1.128 135 I CA -0.120 61.135 61.300 -0.075 0.000 1.031 135 I CB 2.309 40.437 38.000 0.213 0.000 1.235 135 I HN 1.071 nan 8.210 nan 0.000 0.423 136 G N 4.666 113.160 108.800 -0.510 0.000 2.727 136 G HA2 0.703 4.663 3.960 0.000 0.000 0.289 136 G HA3 0.703 4.663 3.960 0.000 0.000 0.289 136 G C -2.181 172.607 174.900 -0.188 0.000 1.418 136 G CA -0.559 44.105 45.100 -0.728 0.000 0.818 136 G HN 0.527 nan 8.290 nan 0.000 0.486 137 V N -0.328 119.726 119.914 0.234 0.000 2.932 137 V HA 0.519 4.639 4.120 0.000 0.000 0.307 137 V C -1.578 174.660 176.094 0.240 0.000 1.147 137 V CA -0.842 61.620 62.300 0.270 0.000 0.951 137 V CB 2.024 33.982 31.823 0.225 0.000 1.031 137 V HN 0.672 nan 8.190 nan 0.000 0.426 138 Y N 5.124 125.475 120.300 0.086 0.000 2.304 138 Y HA 0.621 5.171 4.550 0.000 0.000 0.328 138 Y C 0.226 176.129 175.900 0.005 0.000 1.123 138 Y CA -0.189 57.927 58.100 0.026 0.000 1.218 138 Y CB 1.242 39.693 38.460 -0.015 0.000 1.207 138 Y HN 0.380 nan 8.280 nan 0.000 0.495 139 L N 3.372 124.683 121.223 0.146 0.000 2.346 139 L HA 0.555 4.895 4.340 0.000 0.000 0.276 139 L C -0.562 176.361 176.870 0.090 0.000 1.006 139 L CA -0.808 54.095 54.840 0.106 0.000 0.817 139 L CB 2.070 44.182 42.059 0.089 0.000 1.272 139 L HN 0.542 nan 8.230 nan 0.000 0.421 140 E N 2.690 122.929 120.200 0.065 0.000 2.299 140 E HA 0.536 4.886 4.350 0.000 0.000 0.265 140 E C -2.424 174.187 176.600 0.017 0.000 0.911 140 E CA -1.617 54.805 56.400 0.035 0.000 0.789 140 E CB 2.134 31.839 29.700 0.009 0.000 1.246 140 E HN 0.249 nan 8.360 nan 0.000 0.427 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 141 P CB 0.000 31.696 31.700 -0.006 0.000 0.726