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 2bn0_1_B DATA FIRST_RESID 3 DATA SEQUENCE GAIKVGAWGG NGGSAFDMGP AYRIISVKIF SGDVVDGVDV TFTYYGKTET DATA SEQUENCE RHYGGSGGTP HEIVLQEGEY LVGMAGEVAN YHGAVVLGKL GFSTNKKAYG DATA SEQUENCE PFGNTGGTPF SLPIAAGKIS GFFGRGGKFL DAIGVYLEP 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.923 174.900 0.038 0.000 0.946 3 G CA 0.000 45.112 45.100 0.020 0.000 0.502 4 A N 0.670 123.512 122.820 0.036 0.000 2.350 4 A HA 0.885 5.205 4.320 0.000 0.000 0.324 4 A C -0.432 177.153 177.584 0.002 0.000 1.118 4 A CA -0.692 51.389 52.037 0.073 0.000 0.783 4 A CB 1.142 20.238 19.000 0.161 0.000 1.236 4 A HN 0.476 nan 8.150 nan 0.000 0.457 5 I N 2.149 122.724 120.570 0.009 0.000 2.347 5 I HA 0.223 4.393 4.170 0.000 0.000 0.283 5 I C -0.284 175.766 176.117 -0.111 0.000 1.058 5 I CA -0.107 61.169 61.300 -0.040 0.000 1.202 5 I CB 1.045 39.045 38.000 0.001 0.000 1.386 5 I HN 0.556 nan 8.210 nan 0.000 0.475 6 K N 5.130 125.388 120.400 -0.236 0.000 2.281 6 K HA 0.529 4.849 4.320 0.000 0.000 0.272 6 K C -0.805 175.731 176.600 -0.106 0.000 1.048 6 K CA -0.414 55.661 56.287 -0.354 0.000 0.898 6 K CB 2.351 34.368 32.500 -0.805 0.000 1.128 6 K HN 0.258 nan 8.250 nan 0.000 0.460 7 V N 2.944 122.878 119.914 0.033 0.000 2.547 7 V HA 0.660 4.780 4.120 0.000 0.000 0.299 7 V C 0.576 176.587 176.094 -0.138 0.000 1.040 7 V CA 0.754 63.058 62.300 0.006 0.000 0.913 7 V CB 1.288 33.165 31.823 0.091 0.000 0.992 7 V HN 1.045 nan 8.190 nan 0.000 0.449 8 G N 4.168 112.686 108.800 -0.469 0.000 2.539 8 G HA2 0.303 4.263 3.960 0.000 0.000 0.256 8 G HA3 0.303 4.263 3.960 0.000 0.000 0.256 8 G C 0.293 174.662 174.900 -0.887 0.000 1.233 8 G CA -0.079 44.245 45.100 -1.294 0.000 0.936 8 G HN 2.566 nan 8.290 nan 0.000 0.571 9 A N -3.131 119.001 122.820 -1.148 0.000 2.259 9 A HA 0.244 4.564 4.320 0.000 0.000 0.229 9 A C -0.321 176.884 177.584 -0.633 0.000 2.254 9 A CA 0.714 52.327 52.037 -0.707 0.000 2.123 9 A CB -1.490 17.265 19.000 -0.407 0.000 0.295 9 A HN 1.783 nan 8.150 nan 0.000 0.956 10 W N 0.736 121.769 121.300 -0.445 0.000 2.311 10 W HA 0.530 5.190 4.660 0.000 0.000 0.310 10 W C 0.799 177.092 176.519 -0.376 0.000 1.274 10 W CA 1.298 58.323 57.345 -0.532 0.000 1.215 10 W CB 1.551 30.290 29.460 -1.202 0.000 1.227 10 W HN 1.696 nan 8.180 nan 0.000 0.523 11 G N 1.219 109.984 108.800 -0.058 0.000 2.320 11 G HA2 0.245 4.205 3.960 0.000 0.000 0.274 11 G HA3 0.245 4.205 3.960 0.000 0.000 0.274 11 G C -0.457 174.436 174.900 -0.011 0.000 1.324 11 G CA -0.508 44.585 45.100 -0.012 0.000 0.957 11 G HN 0.681 nan 8.290 nan 0.000 0.481 12 G N -1.322 107.489 108.800 0.018 0.000 2.510 12 G HA2 0.483 4.443 3.960 0.000 0.000 0.280 12 G HA3 0.483 4.443 3.960 0.000 0.000 0.280 12 G C 0.376 175.281 174.900 0.009 0.000 1.386 12 G CA 0.209 45.322 45.100 0.022 0.000 1.047 12 G HN 0.619 nan 8.290 nan 0.000 0.527 13 N N -0.446 118.266 118.700 0.020 0.000 2.171 13 N HA 0.118 4.858 4.740 0.000 0.000 0.212 13 N C 1.156 176.686 175.510 0.033 0.000 1.184 13 N CA 0.134 53.192 53.050 0.013 0.000 0.888 13 N CB 1.139 39.629 38.487 0.006 0.000 1.038 13 N HN 0.492 nan 8.380 nan 0.000 0.517 14 G N -0.015 108.819 108.800 0.057 0.000 2.525 14 G HA2 0.422 4.382 3.960 0.000 0.000 0.276 14 G HA3 0.422 4.382 3.960 0.000 0.000 0.276 14 G C 0.724 175.673 174.900 0.082 0.000 1.388 14 G CA 0.367 45.511 45.100 0.074 0.000 1.050 14 G HN 0.288 nan 8.290 nan 0.000 0.520 15 G N -1.485 107.372 108.800 0.095 0.000 2.668 15 G HA2 0.030 3.991 3.960 0.000 0.000 0.266 15 G HA3 0.030 3.991 3.960 0.000 0.000 0.266 15 G C 0.074 175.028 174.900 0.090 0.000 1.328 15 G CA 0.295 45.457 45.100 0.102 0.000 0.911 15 G HN 1.486 nan 8.290 nan 0.000 0.567 16 S N -0.309 115.459 115.700 0.113 0.000 2.503 16 S HA 0.774 5.244 4.470 0.000 0.000 0.301 16 S C 0.639 175.318 174.600 0.132 0.000 1.087 16 S CA 0.187 58.450 58.200 0.105 0.000 1.042 16 S CB 1.743 65.007 63.200 0.106 0.000 1.043 16 S HN 1.875 nan 8.310 nan 0.000 0.489 17 A N 2.092 124.957 122.820 0.075 0.000 2.483 17 A HA 0.583 4.903 4.320 0.000 0.000 0.238 17 A C -0.342 177.317 177.584 0.123 0.000 1.070 17 A CA 0.071 52.120 52.037 0.020 0.000 0.770 17 A CB -0.489 18.503 19.000 -0.012 0.000 1.008 17 A HN 0.842 nan 8.150 nan 0.000 0.497 18 F N -0.304 119.660 119.950 0.023 0.000 2.578 18 F HA 0.731 5.258 4.527 0.000 0.000 0.311 18 F C -1.083 174.706 175.800 -0.018 0.000 1.094 18 F CA -1.639 56.356 58.000 -0.008 0.000 0.923 18 F CB 1.924 40.862 39.000 -0.103 0.000 1.230 18 F HN 0.362 nan 8.300 nan 0.000 0.450 19 D N 4.601 125.163 120.400 0.270 0.000 2.358 19 D HA 0.154 4.794 4.640 0.000 0.000 0.253 19 D C 0.344 176.810 176.300 0.277 0.000 1.288 19 D CA -0.234 53.911 54.000 0.241 0.000 0.950 19 D CB 1.607 42.494 40.800 0.145 0.000 1.197 19 D HN 0.900 nan 8.370 nan 0.000 0.550 20 M N 2.106 121.905 119.600 0.331 0.000 2.374 20 M HA 0.075 4.555 4.480 0.000 0.000 0.264 20 M C 0.848 177.124 176.300 -0.040 0.000 1.067 20 M CA 1.571 57.024 55.300 0.255 0.000 1.103 20 M CB -0.159 32.643 32.600 0.336 0.000 1.402 20 M HN 0.548 nan 8.290 nan 0.000 0.444 21 G N 1.111 109.817 108.800 -0.156 0.000 2.860 21 G HA2 -0.197 3.763 3.960 0.000 0.000 0.553 21 G HA3 -0.197 3.763 3.960 0.000 0.000 0.553 21 G C -2.958 171.450 174.900 -0.819 0.000 1.439 21 G CA -0.539 44.234 45.100 -0.545 0.000 0.879 21 G HN 0.333 nan 8.290 nan 0.000 0.545 22 P HA 0.554 nan 4.420 nan 0.000 0.278 22 P C -0.167 177.060 177.300 -0.121 0.000 1.238 22 P CA 0.518 63.347 63.100 -0.453 0.000 0.794 22 P CB 1.548 33.094 31.700 -0.257 0.000 0.955 23 A N 2.332 125.093 122.820 -0.099 0.000 2.337 23 A HA 0.325 4.645 4.320 0.000 0.000 0.331 23 A C 0.483 178.170 177.584 0.172 0.000 1.137 23 A CA -0.596 51.504 52.037 0.106 0.000 0.807 23 A CB 0.433 19.396 19.000 -0.061 0.000 1.250 23 A HN 0.596 nan 8.150 nan 0.000 0.468 24 Y N 1.178 121.559 120.300 0.136 0.000 2.200 24 Y HA 0.085 4.635 4.550 0.000 0.000 0.290 24 Y C 0.458 176.403 175.900 0.076 0.000 1.137 24 Y CA 1.654 59.761 58.100 0.012 0.000 1.163 24 Y CB 0.288 38.697 38.460 -0.085 0.000 0.988 24 Y HN 0.504 nan 8.280 nan 0.000 0.518 25 R N 0.325 120.878 120.500 0.089 0.000 2.508 25 R HA 0.307 4.647 4.340 0.000 0.000 0.283 25 R C -1.366 175.035 176.300 0.168 0.000 1.120 25 R CA -0.617 55.504 56.100 0.035 0.000 0.958 25 R CB 1.015 31.307 30.300 -0.012 0.000 1.215 25 R HN 0.143 nan 8.270 nan 0.000 0.427 26 I N 3.506 124.161 120.570 0.141 0.000 2.638 26 I HA 0.164 4.334 4.170 0.000 0.000 0.286 26 I C 1.523 177.707 176.117 0.111 0.000 1.088 26 I CA 0.058 61.466 61.300 0.179 0.000 1.397 26 I CB 0.835 38.915 38.000 0.133 0.000 1.414 26 I HN 0.575 nan 8.210 nan 0.000 0.566 27 I N 2.073 122.717 120.570 0.124 0.000 3.565 27 I HA 0.070 4.240 4.170 0.000 0.000 0.287 27 I C 0.369 176.495 176.117 0.014 0.000 1.193 27 I CA 0.375 61.708 61.300 0.054 0.000 1.402 27 I CB 0.424 38.457 38.000 0.055 0.000 1.284 27 I HN 0.710 nan 8.210 nan 0.000 0.454 28 S N -0.312 115.405 115.700 0.028 0.000 2.567 28 S HA 0.692 5.162 4.470 0.000 0.000 0.270 28 S C -1.090 173.493 174.600 -0.029 0.000 1.152 28 S CA -0.733 57.450 58.200 -0.027 0.000 0.835 28 S CB 2.415 65.592 63.200 -0.038 0.000 1.115 28 S HN -0.169 nan 8.310 nan 0.000 0.459 29 V N 1.213 121.065 119.914 -0.104 0.000 2.686 29 V HA 0.601 4.721 4.120 0.000 0.000 0.306 29 V C -0.770 175.239 176.094 -0.142 0.000 1.065 29 V CA -0.643 61.576 62.300 -0.135 0.000 0.894 29 V CB 2.007 33.658 31.823 -0.286 0.000 1.004 29 V HN 0.926 nan 8.190 nan 0.000 0.424 30 K N 4.413 124.744 120.400 -0.116 0.000 2.292 30 K HA 0.698 5.018 4.320 0.000 0.000 0.257 30 K C -1.237 175.254 176.600 -0.181 0.000 0.940 30 K CA -0.534 55.621 56.287 -0.219 0.000 0.811 30 K CB 2.190 34.529 32.500 -0.268 0.000 1.120 30 K HN 0.558 nan 8.250 nan 0.000 0.428 31 I N 4.313 124.735 120.570 -0.247 0.000 2.359 31 I HA 0.249 4.420 4.170 0.000 0.000 0.284 31 I C -0.786 175.243 176.117 -0.145 0.000 1.018 31 I CA -0.720 60.552 61.300 -0.047 0.000 1.173 31 I CB 0.487 38.576 38.000 0.149 0.000 1.326 31 I HN 0.372 nan 8.210 nan 0.000 0.462 32 F N 4.871 124.863 119.950 0.070 0.000 2.444 32 F HA 0.326 4.853 4.527 0.000 0.000 0.360 32 F C 0.931 176.810 175.800 0.132 0.000 1.106 32 F CA -0.112 57.927 58.000 0.064 0.000 1.170 32 F CB 0.970 40.012 39.000 0.071 0.000 1.113 32 F HN 0.432 nan 8.300 nan 0.000 0.521 33 S N 1.228 117.093 115.700 0.276 0.000 2.569 33 S HA 0.958 5.428 4.470 0.000 0.000 0.280 33 S C -0.259 174.463 174.600 0.204 0.000 1.111 33 S CA -0.314 58.033 58.200 0.246 0.000 0.887 33 S CB 2.059 65.417 63.200 0.263 0.000 1.095 33 S HN 0.750 nan 8.310 nan 0.000 0.476 34 G N 0.450 109.333 108.800 0.139 0.000 3.420 34 G HA2 0.327 4.287 3.960 0.000 0.000 0.183 34 G HA3 0.327 4.287 3.960 0.000 0.000 0.183 34 G C -0.259 174.662 174.900 0.034 0.000 1.315 34 G CA -0.182 44.984 45.100 0.110 0.000 0.958 34 G HN 0.582 nan 8.290 nan 0.000 0.745 35 D N 0.135 120.521 120.400 -0.023 0.000 2.178 35 D HA 0.007 4.648 4.640 0.000 0.000 0.201 35 D C 1.629 177.767 176.300 -0.269 0.000 0.980 35 D CA 1.829 55.767 54.000 -0.103 0.000 0.842 35 D CB 0.266 41.032 40.800 -0.056 0.000 0.948 35 D HN 0.329 nan 8.370 nan 0.000 0.472 36 V N -3.490 116.214 119.914 -0.351 0.000 3.703 36 V HA 0.498 4.619 4.120 0.000 0.000 0.306 36 V C -0.245 175.798 176.094 -0.085 0.000 1.407 36 V CA -0.878 61.226 62.300 -0.327 0.000 0.974 36 V CB 1.716 33.124 31.823 -0.692 0.000 1.188 36 V HN -0.320 nan 8.190 nan 0.000 0.477 37 V N 1.863 121.755 119.914 -0.037 0.000 2.313 37 V HA 0.381 4.501 4.120 0.000 0.000 0.278 37 V C 0.608 176.841 176.094 0.232 0.000 1.017 37 V CA -0.014 62.361 62.300 0.126 0.000 0.823 37 V CB 0.298 32.204 31.823 0.138 0.000 1.010 37 V HN 0.880 nan 8.190 nan 0.000 0.443 38 D N 3.800 124.390 120.400 0.316 0.000 2.097 38 D HA 0.074 4.714 4.640 0.000 0.000 0.197 38 D C 0.888 177.337 176.300 0.249 0.000 0.984 38 D CA 1.571 55.802 54.000 0.386 0.000 0.826 38 D CB 0.685 41.676 40.800 0.319 0.000 0.973 38 D HN 0.694 nan 8.370 nan 0.000 0.460 39 G N -0.789 108.167 108.800 0.260 0.000 2.466 39 G HA2 0.407 4.367 3.960 0.000 0.000 0.291 39 G HA3 0.407 4.367 3.960 0.000 0.000 0.291 39 G C -1.723 173.326 174.900 0.249 0.000 1.460 39 G CA -0.620 44.563 45.100 0.139 0.000 0.791 39 G HN -0.015 nan 8.290 nan 0.000 0.505 40 V N 0.100 120.049 119.914 0.057 0.000 2.769 40 V HA 0.695 4.815 4.120 0.000 0.000 0.312 40 V C -1.112 175.004 176.094 0.036 0.000 1.061 40 V CA -0.783 61.575 62.300 0.097 0.000 0.931 40 V CB 2.208 34.033 31.823 0.004 0.000 1.010 40 V HN 0.689 nan 8.190 nan 0.000 0.433 41 D N 1.466 121.939 120.400 0.121 0.000 2.502 41 D HA 0.662 5.302 4.640 0.000 0.000 0.249 41 D C -1.097 175.216 176.300 0.022 0.000 1.092 41 D CA -0.000 54.065 54.000 0.108 0.000 0.839 41 D CB 2.143 43.099 40.800 0.259 0.000 1.264 41 D HN 0.281 nan 8.370 nan 0.000 0.511 42 V N 2.546 122.487 119.914 0.046 0.000 2.483 42 V HA 0.475 4.595 4.120 0.000 0.000 0.297 42 V C -0.073 176.210 176.094 0.315 0.000 1.027 42 V CA -0.577 61.834 62.300 0.185 0.000 0.855 42 V CB 2.027 34.024 31.823 0.290 0.000 0.995 42 V HN 0.511 nan 8.190 nan 0.000 0.424 43 T N 6.648 121.349 114.554 0.245 0.000 2.779 43 T HA 0.805 5.155 4.350 0.000 0.000 0.280 43 T C -0.696 174.154 174.700 0.250 0.000 0.987 43 T CA -0.179 61.996 62.100 0.124 0.000 0.966 43 T CB 0.553 69.435 68.868 0.023 0.000 0.933 43 T HN 0.578 nan 8.240 nan 0.000 0.442 44 F N -0.605 119.388 119.950 0.071 0.000 2.686 44 F HA 0.735 5.262 4.527 0.000 0.000 0.311 44 F C -0.038 175.840 175.800 0.130 0.000 1.128 44 F CA -1.414 56.645 58.000 0.099 0.000 0.946 44 F CB 0.706 39.779 39.000 0.121 0.000 1.336 44 F HN 0.459 nan 8.300 nan 0.000 0.457 45 T N -0.723 114.007 114.554 0.294 0.000 2.922 45 T HA 0.566 4.916 4.350 0.000 0.000 0.285 45 T C -1.515 173.460 174.700 0.460 0.000 1.005 45 T CA -0.446 61.803 62.100 0.248 0.000 1.061 45 T CB 1.587 70.606 68.868 0.253 0.000 1.007 45 T HN 0.984 nan 8.240 nan 0.000 0.502 46 Y N 2.215 122.627 120.300 0.186 0.000 2.301 46 Y HA 0.321 4.871 4.550 0.000 0.000 0.334 46 Y C -1.198 174.842 175.900 0.232 0.000 1.158 46 Y CA -1.516 56.739 58.100 0.257 0.000 1.266 46 Y CB 0.125 38.833 38.460 0.412 0.000 1.153 46 Y HN 0.842 nan 8.280 nan 0.000 0.453 47 Y N 4.086 124.244 120.300 -0.236 0.000 3.125 47 Y HA -0.185 4.365 4.550 0.000 0.000 0.200 47 Y C 1.453 177.256 175.900 -0.162 0.000 1.373 47 Y CA 1.663 59.582 58.100 -0.302 0.000 1.180 47 Y CB -1.242 36.949 38.460 -0.448 0.000 1.381 47 Y HN 1.107 nan 8.280 nan 0.000 0.501 48 G N -1.235 107.523 108.800 -0.071 0.000 2.336 48 G HA2 -0.339 3.621 3.960 0.000 0.000 0.233 48 G HA3 -0.339 3.621 3.960 0.000 0.000 0.233 48 G C 0.464 175.377 174.900 0.021 0.000 1.053 48 G CA 0.294 45.377 45.100 -0.028 0.000 0.625 48 G HN 0.443 nan 8.290 nan 0.000 0.511 49 K N 0.849 121.292 120.400 0.073 0.000 2.098 49 K HA 0.641 4.961 4.320 0.000 0.000 0.257 49 K C -0.327 176.303 176.600 0.049 0.000 0.999 49 K CA 0.038 56.368 56.287 0.072 0.000 0.924 49 K CB 1.267 33.839 32.500 0.119 0.000 1.028 49 K HN 0.074 nan 8.250 nan 0.000 0.466 50 T N 2.240 116.784 114.554 -0.017 0.000 2.786 50 T HA 0.275 4.625 4.350 0.000 0.000 0.283 50 T C -0.898 173.688 174.700 -0.191 0.000 0.992 50 T CA -0.806 61.240 62.100 -0.091 0.000 0.954 50 T CB 0.695 69.526 68.868 -0.061 0.000 0.934 50 T HN 0.461 nan 8.240 nan 0.000 0.440 51 E N 1.471 121.407 120.200 -0.440 0.000 2.378 51 E HA 0.676 5.026 4.350 0.000 0.000 0.265 51 E C -0.951 175.302 176.600 -0.578 0.000 0.932 51 E CA -1.111 54.985 56.400 -0.508 0.000 0.795 51 E CB 2.054 31.413 29.700 -0.569 0.000 1.296 51 E HN 0.325 nan 8.360 nan 0.000 0.438 52 T N 1.426 115.803 114.554 -0.296 0.000 2.928 52 T HA 0.402 4.752 4.350 0.000 0.000 0.296 52 T C -0.831 173.849 174.700 -0.034 0.000 1.000 52 T CA -0.877 61.147 62.100 -0.127 0.000 0.989 52 T CB 0.867 69.686 68.868 -0.082 0.000 1.005 52 T HN 0.161 nan 8.240 nan 0.000 0.442 53 R N 1.823 122.354 120.500 0.052 0.000 2.711 53 R HA 0.578 4.918 4.340 0.000 0.000 0.284 53 R C -0.979 175.096 176.300 -0.376 0.000 0.968 53 R CA -0.902 55.127 56.100 -0.119 0.000 0.924 53 R CB 1.476 31.776 30.300 -0.000 0.000 1.162 53 R HN 0.772 nan 8.270 nan 0.000 0.465 54 H N 1.006 119.672 119.070 -0.674 0.000 2.667 54 H HA 0.468 5.024 4.556 0.000 0.000 0.353 54 H C -1.464 173.345 175.328 -0.865 0.000 1.072 54 H CA -0.422 55.240 56.048 -0.643 0.000 1.214 54 H CB 0.805 30.369 29.762 -0.330 0.000 1.600 54 H HN 0.512 nan 8.280 nan 0.000 0.527 55 Y N 3.813 123.545 120.300 -0.948 0.000 2.409 55 Y HA 0.588 5.138 4.550 0.000 0.000 0.343 55 Y C 0.907 176.334 175.900 -0.789 0.000 0.973 55 Y CA -0.166 57.386 58.100 -0.914 0.000 1.064 55 Y CB 2.207 39.865 38.460 -1.337 0.000 1.207 55 Y HN 1.120 nan 8.280 nan 0.000 0.452 56 G N 0.767 109.384 108.800 -0.305 0.000 2.466 56 G HA2 0.188 4.148 3.960 0.000 0.000 0.316 56 G HA3 0.188 4.148 3.960 0.000 0.000 0.316 56 G C -0.044 174.821 174.900 -0.059 0.000 1.270 56 G CA -0.618 44.412 45.100 -0.116 0.000 0.982 56 G HN 1.022 nan 8.290 nan 0.000 0.506 57 G N -1.269 107.510 108.800 -0.034 0.000 2.489 57 G HA2 0.586 4.546 3.960 0.000 0.000 0.271 57 G HA3 0.586 4.546 3.960 0.000 0.000 0.271 57 G C 1.267 176.154 174.900 -0.021 0.000 1.427 57 G CA 1.199 46.248 45.100 -0.085 0.000 1.057 57 G HN 2.006 nan 8.290 nan 0.000 0.532 58 S N -1.462 114.166 115.700 -0.120 0.000 2.593 58 S HA 0.412 4.882 4.470 0.000 0.000 0.236 58 S C 0.955 175.446 174.600 -0.181 0.000 0.991 58 S CA 0.159 58.237 58.200 -0.202 0.000 0.963 58 S CB 0.491 63.579 63.200 -0.186 0.000 0.865 58 S HN 0.850 nan 8.310 nan 0.000 0.488 59 G N 0.548 109.299 108.800 -0.083 0.000 2.543 59 G HA2 0.650 4.610 3.960 0.000 0.000 0.267 59 G HA3 0.650 4.610 3.960 0.000 0.000 0.267 59 G C 0.499 175.470 174.900 0.117 0.000 1.406 59 G CA -0.247 44.865 45.100 0.019 0.000 1.048 59 G HN 1.243 nan 8.290 nan 0.000 0.548 60 G N -2.360 106.547 108.800 0.179 0.000 2.860 60 G HA2 0.145 4.105 3.960 0.000 0.000 0.553 60 G HA3 0.145 4.105 3.960 0.000 0.000 0.553 60 G C -0.237 174.810 174.900 0.246 0.000 1.439 60 G CA 0.007 45.247 45.100 0.233 0.000 0.879 60 G HN 1.129 nan 8.290 nan 0.000 0.545 61 T N 3.792 118.433 114.554 0.145 0.000 2.797 61 T HA 0.681 5.032 4.350 0.000 0.000 0.279 61 T C -2.076 172.400 174.700 -0.374 0.000 0.991 61 T CA -0.538 61.535 62.100 -0.044 0.000 0.979 61 T CB 2.270 71.073 68.868 -0.109 0.000 0.943 61 T HN 0.658 nan 8.240 nan 0.000 0.444 62 P HA 0.188 nan 4.420 nan 0.000 0.275 62 P C -1.082 175.605 177.300 -1.022 0.000 1.227 62 P CA -0.346 62.118 63.100 -1.061 0.000 0.781 62 P CB 0.639 31.772 31.700 -0.945 0.000 0.906 63 H N 1.179 119.859 119.070 -0.650 0.000 2.906 63 H HA 0.296 4.852 4.556 0.000 0.000 0.324 63 H C -0.341 174.676 175.328 -0.518 0.000 0.973 63 H CA -0.330 55.316 56.048 -0.670 0.000 1.321 63 H CB 1.834 30.761 29.762 -1.392 0.000 1.535 63 H HN 0.542 nan 8.280 nan 0.000 0.518 64 E N 4.239 124.285 120.200 -0.257 0.000 2.179 64 E HA 0.431 4.781 4.350 0.000 0.000 0.275 64 E C -0.744 175.747 176.600 -0.182 0.000 0.945 64 E CA -0.724 55.552 56.400 -0.206 0.000 0.792 64 E CB 1.168 30.764 29.700 -0.174 0.000 1.125 64 E HN 0.508 nan 8.360 nan 0.000 0.397 65 I N 4.555 124.983 120.570 -0.237 0.000 2.382 65 I HA 0.239 4.409 4.170 0.000 0.000 0.286 65 I C -0.840 175.142 176.117 -0.225 0.000 1.002 65 I CA -0.995 60.077 61.300 -0.380 0.000 1.135 65 I CB 1.746 39.436 38.000 -0.517 0.000 1.288 65 I HN 0.272 nan 8.210 nan 0.000 0.448 66 V N 7.425 127.244 119.914 -0.159 0.000 2.294 66 V HA 0.294 4.415 4.120 0.000 0.000 0.272 66 V C 0.388 176.437 176.094 -0.074 0.000 1.027 66 V CA -0.568 61.679 62.300 -0.089 0.000 0.823 66 V CB 1.222 33.014 31.823 -0.052 0.000 1.030 66 V HN 0.525 nan 8.190 nan 0.000 0.457 67 L N 4.136 125.312 121.223 -0.078 0.000 2.513 67 L HA 0.139 4.479 4.340 0.000 0.000 0.272 67 L C 0.623 177.448 176.870 -0.076 0.000 1.187 67 L CA 0.247 55.039 54.840 -0.080 0.000 0.895 67 L CB 0.379 42.381 42.059 -0.096 0.000 1.147 67 L HN 0.624 nan 8.230 nan 0.000 0.483 68 Q N 1.987 121.744 119.800 -0.072 0.000 2.272 68 Q HA 0.136 4.476 4.340 0.000 0.000 0.192 68 Q C -0.594 175.343 176.000 -0.105 0.000 1.059 68 Q CA -0.354 55.412 55.803 -0.062 0.000 1.084 68 Q CB 0.666 29.386 28.738 -0.030 0.000 1.139 68 Q HN 0.377 nan 8.270 nan 0.000 0.593 69 E N 0.177 120.332 120.200 -0.075 0.000 2.383 69 E HA 0.316 4.666 4.350 0.000 0.000 0.257 69 E C 0.248 176.778 176.600 -0.117 0.000 1.079 69 E CA 1.348 57.700 56.400 -0.080 0.000 0.934 69 E CB -0.329 29.349 29.700 -0.037 0.000 0.978 69 E HN 0.759 nan 8.360 nan 0.000 0.462 70 G N 3.197 111.875 108.800 -0.203 0.000 2.160 70 G HA2 -0.356 3.604 3.960 0.000 0.000 0.244 70 G HA3 -0.356 3.604 3.960 0.000 0.000 0.244 70 G C 0.017 174.647 174.900 -0.450 0.000 1.022 70 G CA 0.347 45.294 45.100 -0.256 0.000 0.741 70 G HN 0.521 nan 8.290 nan 0.000 0.508 71 E N -0.104 119.742 120.200 -0.589 0.000 2.176 71 E HA 0.688 5.038 4.350 0.000 0.000 0.267 71 E C -0.476 175.749 176.600 -0.625 0.000 0.893 71 E CA -1.066 55.078 56.400 -0.427 0.000 0.761 71 E CB 0.972 30.575 29.700 -0.160 0.000 1.133 71 E HN 0.292 nan 8.360 nan 0.000 0.409 72 Y N 1.933 122.250 120.300 0.028 0.000 2.630 72 Y HA 0.386 4.936 4.550 0.000 0.000 0.337 72 Y C -0.131 175.799 175.900 0.050 0.000 1.051 72 Y CA -1.228 56.886 58.100 0.023 0.000 1.121 72 Y CB 1.048 39.514 38.460 0.008 0.000 1.299 72 Y HN 0.375 nan 8.280 nan 0.000 0.498 73 L N 2.397 123.755 121.223 0.224 0.000 2.315 73 L HA 0.262 4.602 4.340 0.000 0.000 0.283 73 L C 0.488 177.478 176.870 0.200 0.000 1.089 73 L CA -0.476 54.481 54.840 0.195 0.000 0.833 73 L CB 0.467 42.621 42.059 0.159 0.000 1.170 73 L HN 0.680 nan 8.230 nan 0.000 0.442 74 V N -0.312 119.718 119.914 0.194 0.000 3.085 74 V HA 0.676 4.796 4.120 0.000 0.000 0.345 74 V C 0.384 176.560 176.094 0.137 0.000 1.397 74 V CA 0.005 62.393 62.300 0.147 0.000 1.165 74 V CB 0.221 32.117 31.823 0.122 0.000 1.153 74 V HN 0.773 nan 8.190 nan 0.000 0.495 75 G N 0.356 109.267 108.800 0.185 0.000 2.633 75 G HA2 0.559 4.519 3.960 0.000 0.000 0.299 75 G HA3 0.559 4.519 3.960 0.000 0.000 0.299 75 G C -1.701 173.304 174.900 0.175 0.000 1.501 75 G CA -0.472 44.711 45.100 0.138 0.000 0.887 75 G HN 0.355 nan 8.290 nan 0.000 0.561 76 M N 1.563 121.193 119.600 0.050 0.000 2.378 76 M HA 0.800 5.280 4.480 0.000 0.000 0.289 76 M C -1.067 175.054 176.300 -0.300 0.000 1.136 76 M CA -0.612 54.620 55.300 -0.113 0.000 0.917 76 M CB 2.129 34.765 32.600 0.059 0.000 1.669 76 M HN 1.486 nan 8.290 nan 0.000 0.461 77 A N 2.654 125.166 122.820 -0.514 0.000 2.606 77 A HA 1.017 5.337 4.320 0.000 0.000 0.293 77 A C -0.752 176.214 177.584 -1.030 0.000 1.082 77 A CA 0.036 51.550 52.037 -0.872 0.000 0.685 77 A CB 1.692 20.333 19.000 -0.599 0.000 1.284 77 A HN 1.231 nan 8.150 nan 0.000 0.408 78 G N -0.504 107.341 108.800 -1.591 0.000 2.393 78 G HA2 0.561 4.521 3.960 0.000 0.000 0.264 78 G HA3 0.561 4.521 3.960 0.000 0.000 0.264 78 G C -1.826 172.690 174.900 -0.639 0.000 1.221 78 G CA -0.356 44.228 45.100 -0.859 0.000 0.912 78 G HN 0.791 nan 8.290 nan 0.000 0.483 79 E N -0.199 119.969 120.200 -0.053 0.000 2.313 79 E HA 0.437 4.787 4.350 0.000 0.000 0.280 79 E C -0.353 176.360 176.600 0.187 0.000 0.898 79 E CA -0.790 55.668 56.400 0.097 0.000 0.803 79 E CB 2.744 32.425 29.700 -0.031 0.000 1.286 79 E HN 0.793 nan 8.360 nan 0.000 0.401 80 V N 0.430 120.486 119.914 0.238 0.000 2.686 80 V HA 0.878 4.998 4.120 0.000 0.000 0.295 80 V C 0.082 176.227 176.094 0.084 0.000 1.055 80 V CA -0.161 62.224 62.300 0.141 0.000 1.050 80 V CB 1.030 32.922 31.823 0.116 0.000 0.984 80 V HN 0.715 nan 8.190 nan 0.000 0.482 81 A N 3.083 125.937 122.820 0.056 0.000 2.593 81 A HA 0.637 4.957 4.320 0.000 0.000 0.290 81 A C -0.547 177.066 177.584 0.049 0.000 1.126 81 A CA -0.834 51.227 52.037 0.039 0.000 0.695 81 A CB 1.674 20.684 19.000 0.016 0.000 1.290 81 A HN 0.870 nan 8.150 nan 0.000 0.414 82 N N 0.867 119.594 118.700 0.045 0.000 2.699 82 N HA 0.189 4.929 4.740 0.000 0.000 0.232 82 N C -1.688 173.858 175.510 0.060 0.000 1.027 82 N CA 0.024 53.105 53.050 0.051 0.000 0.920 82 N CB 0.355 38.858 38.487 0.027 0.000 1.148 82 N HN 0.621 nan 8.380 nan 0.000 0.509 83 Y N 4.210 124.459 120.300 -0.084 0.000 2.504 83 Y HA 0.097 4.647 4.550 0.000 0.000 0.351 83 Y C 0.596 176.476 175.900 -0.033 0.000 0.988 83 Y CA -0.214 57.800 58.100 -0.143 0.000 1.239 83 Y CB 0.029 38.364 38.460 -0.209 0.000 1.128 83 Y HN 0.543 nan 8.280 nan 0.000 0.525 84 H N 4.024 122.935 119.070 -0.266 0.000 2.636 84 H HA -0.255 4.301 4.556 0.000 0.000 0.312 84 H C 1.298 176.575 175.328 -0.084 0.000 1.106 84 H CA 1.365 57.274 56.048 -0.231 0.000 1.139 84 H CB -1.211 28.316 29.762 -0.392 0.000 1.423 84 H HN 1.120 nan 8.280 nan 0.000 0.407 85 G N -2.087 106.744 108.800 0.051 0.000 2.391 85 G HA2 -0.074 3.886 3.960 0.000 0.000 0.204 85 G HA3 -0.074 3.886 3.960 0.000 0.000 0.204 85 G C 0.308 175.259 174.900 0.084 0.000 1.012 85 G CA 0.005 45.144 45.100 0.066 0.000 0.651 85 G HN 1.013 nan 8.290 nan 0.000 0.494 86 A N 0.694 123.588 122.820 0.122 0.000 2.292 86 A HA 0.734 5.054 4.320 0.000 0.000 0.319 86 A C 0.237 177.897 177.584 0.126 0.000 1.206 86 A CA -0.138 51.983 52.037 0.140 0.000 0.835 86 A CB 1.534 20.660 19.000 0.210 0.000 1.164 86 A HN 1.086 nan 8.150 nan 0.000 0.505 87 V N 4.390 124.363 119.914 0.097 0.000 2.381 87 V HA 0.342 4.462 4.120 0.000 0.000 0.257 87 V C 0.435 176.583 176.094 0.089 0.000 1.057 87 V CA 0.279 62.626 62.300 0.079 0.000 1.013 87 V CB -0.331 31.526 31.823 0.057 0.000 1.069 87 V HN 0.855 nan 8.190 nan 0.000 0.484 88 V N 3.427 123.390 119.914 0.081 0.000 3.141 88 V HA 0.663 4.783 4.120 0.000 0.000 0.312 88 V C -0.410 175.715 176.094 0.052 0.000 1.157 88 V CA -1.352 60.995 62.300 0.079 0.000 1.041 88 V CB 2.158 34.024 31.823 0.071 0.000 1.071 88 V HN 0.485 nan 8.190 nan 0.000 0.441 89 L N 1.649 122.915 121.223 0.072 0.000 2.367 89 L HA 0.543 4.883 4.340 0.000 0.000 0.275 89 L C 1.470 178.346 176.870 0.011 0.000 1.129 89 L CA 0.750 55.642 54.840 0.087 0.000 0.839 89 L CB 1.114 43.257 42.059 0.139 0.000 1.133 89 L HN 1.013 nan 8.230 nan 0.000 0.453 90 G N 3.001 111.801 108.800 0.000 0.000 2.762 90 G HA2 0.148 4.108 3.960 0.000 0.000 0.209 90 G HA3 0.148 4.108 3.960 0.000 0.000 0.209 90 G C 0.411 175.282 174.900 -0.049 0.000 1.134 90 G CA -0.015 45.042 45.100 -0.071 0.000 0.781 90 G HN 0.500 nan 8.290 nan 0.000 0.528 91 K N -0.520 119.865 120.400 -0.025 0.000 2.523 91 K HA 0.644 4.965 4.320 0.000 0.000 0.257 91 K C -2.194 174.364 176.600 -0.070 0.000 0.932 91 K CA -0.732 55.518 56.287 -0.062 0.000 0.812 91 K CB 2.934 35.360 32.500 -0.123 0.000 1.326 91 K HN 0.040 nan 8.250 nan 0.000 0.433 92 L N 0.296 121.466 121.223 -0.088 0.000 2.549 92 L HA 0.737 5.077 4.340 0.000 0.000 0.259 92 L C -1.342 175.400 176.870 -0.213 0.000 0.934 92 L CA 0.146 54.907 54.840 -0.131 0.000 0.865 92 L CB 2.335 44.406 42.059 0.020 0.000 1.352 92 L HN 0.788 nan 8.230 nan 0.000 0.410 93 G N 2.114 110.672 108.800 -0.404 0.000 2.692 93 G HA2 0.708 4.668 3.960 0.000 0.000 0.291 93 G HA3 0.708 4.668 3.960 0.000 0.000 0.291 93 G C -1.995 172.620 174.900 -0.475 0.000 1.423 93 G CA -0.460 44.435 45.100 -0.342 0.000 0.843 93 G HN 0.379 nan 8.290 nan 0.000 0.486 94 F N -0.411 119.604 119.950 0.109 0.000 2.640 94 F HA 0.798 5.325 4.527 0.000 0.000 0.324 94 F C 0.426 176.336 175.800 0.183 0.000 1.077 94 F CA -0.767 57.318 58.000 0.141 0.000 0.965 94 F CB 2.732 41.837 39.000 0.176 0.000 1.351 94 F HN 0.395 nan 8.300 nan 0.000 0.487 95 S N -0.300 115.625 115.700 0.375 0.000 2.536 95 S HA 0.652 5.122 4.470 0.000 0.000 0.287 95 S C -0.630 174.133 174.600 0.272 0.000 1.101 95 S CA -0.880 57.489 58.200 0.280 0.000 0.950 95 S CB 1.931 65.216 63.200 0.140 0.000 1.056 95 S HN 0.725 nan 8.310 nan 0.000 0.481 96 T N -0.799 113.914 114.554 0.265 0.000 2.950 96 T HA 0.400 4.750 4.350 0.000 0.000 0.288 96 T C 0.601 175.396 174.700 0.160 0.000 1.035 96 T CA -0.941 61.285 62.100 0.210 0.000 1.028 96 T CB 0.612 69.606 68.868 0.210 0.000 1.109 96 T HN 0.519 nan 8.240 nan 0.000 0.514 97 N N -0.248 118.541 118.700 0.148 0.000 2.627 97 N HA 0.061 4.801 4.740 0.000 0.000 0.196 97 N C 0.749 176.313 175.510 0.090 0.000 1.268 97 N CA 0.221 53.343 53.050 0.119 0.000 0.904 97 N CB 0.002 38.578 38.487 0.147 0.000 1.016 97 N HN 0.561 nan 8.380 nan 0.000 0.448 98 K N -0.656 119.801 120.400 0.094 0.000 2.548 98 K HA 0.299 4.619 4.320 0.000 0.000 0.209 98 K C -0.484 176.148 176.600 0.053 0.000 1.420 98 K CA 0.203 56.532 56.287 0.069 0.000 0.985 98 K CB 0.806 33.348 32.500 0.070 0.000 1.249 98 K HN 0.167 nan 8.250 nan 0.000 0.557 99 K N -0.834 119.613 120.400 0.078 0.000 2.607 99 K HA 0.646 4.966 4.320 0.000 0.000 0.287 99 K C -1.849 174.753 176.600 0.002 0.000 0.996 99 K CA -0.742 55.539 56.287 -0.011 0.000 0.876 99 K CB 1.578 34.023 32.500 -0.091 0.000 1.496 99 K HN -0.017 nan 8.250 nan 0.000 0.415 100 A N 1.581 124.310 122.820 -0.151 0.000 2.320 100 A HA 0.748 5.068 4.320 0.000 0.000 0.334 100 A C -1.780 175.617 177.584 -0.311 0.000 1.147 100 A CA -0.452 51.533 52.037 -0.086 0.000 0.820 100 A CB 0.508 19.456 19.000 -0.087 0.000 1.218 100 A HN 0.526 nan 8.150 nan 0.000 0.482 101 Y N 0.186 120.488 120.300 0.003 0.000 2.477 101 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 101 Y C 1.017 176.703 175.900 -0.357 0.000 0.981 101 Y CA 0.275 58.373 58.100 -0.004 0.000 1.033 101 Y CB 2.045 40.657 38.460 0.253 0.000 1.245 101 Y HN 1.542 nan 8.280 nan 0.000 0.455 102 G N 2.641 111.064 108.800 -0.629 0.000 2.547 102 G HA2 -0.249 3.711 3.960 0.000 0.000 0.271 102 G HA3 -0.249 3.711 3.960 0.000 0.000 0.271 102 G C -2.471 172.050 174.900 -0.632 0.000 1.209 102 G CA -0.897 43.395 45.100 -1.347 0.000 0.959 102 G HN 0.542 nan 8.290 nan 0.000 0.563 103 P HA 0.527 nan 4.420 nan 0.000 0.270 103 P C -0.429 176.402 177.300 -0.781 0.000 1.223 103 P CA 0.083 62.788 63.100 -0.658 0.000 0.785 103 P CB 0.148 31.609 31.700 -0.398 0.000 0.923 104 F N 0.529 120.398 119.950 -0.134 0.000 2.469 104 F HA 0.699 5.226 4.527 0.000 0.000 0.332 104 F C 0.986 176.737 175.800 -0.082 0.000 1.103 104 F CA -0.066 57.834 58.000 -0.166 0.000 0.979 104 F CB 1.908 40.770 39.000 -0.230 0.000 1.137 104 F HN 0.525 nan 8.300 nan 0.000 0.463 105 G N 2.266 111.119 108.800 0.088 0.000 2.375 105 G HA2 -0.034 3.926 3.960 0.000 0.000 0.663 105 G HA3 -0.034 3.926 3.960 0.000 0.000 0.663 105 G C -1.192 173.701 174.900 -0.011 0.000 1.391 105 G CA -1.077 44.044 45.100 0.035 0.000 0.949 105 G HN 0.563 nan 8.290 nan 0.000 0.646 106 N N -0.198 118.487 118.700 -0.024 0.000 2.299 106 N HA 0.227 4.967 4.740 0.000 0.000 0.246 106 N C -0.373 175.118 175.510 -0.032 0.000 1.254 106 N CA 0.084 53.120 53.050 -0.023 0.000 0.879 106 N CB 1.586 40.076 38.487 0.004 0.000 1.214 106 N HN 0.496 nan 8.380 nan 0.000 0.510 107 T N 0.216 114.736 114.554 -0.056 0.000 2.833 107 T HA 0.492 4.842 4.350 0.000 0.000 0.297 107 T C 0.680 175.355 174.700 -0.042 0.000 1.015 107 T CA -0.601 61.471 62.100 -0.047 0.000 0.963 107 T CB 1.937 70.759 68.868 -0.078 0.000 0.955 107 T HN 0.149 nan 8.240 nan 0.000 0.449 108 G N 1.335 110.117 108.800 -0.031 0.000 2.580 108 G HA2 0.749 4.709 3.960 0.000 0.000 0.278 108 G HA3 0.749 4.709 3.960 0.000 0.000 0.278 108 G C 0.160 175.053 174.900 -0.012 0.000 1.212 108 G CA 0.008 45.090 45.100 -0.030 0.000 0.939 108 G HN 1.007 nan 8.290 nan 0.000 0.513 109 G N -1.888 106.909 108.800 -0.005 0.000 2.364 109 G HA2 0.474 4.434 3.960 0.000 0.000 0.286 109 G HA3 0.474 4.434 3.960 0.000 0.000 0.286 109 G C -0.352 174.561 174.900 0.022 0.000 1.241 109 G CA 0.335 45.444 45.100 0.015 0.000 0.887 109 G HN 1.136 nan 8.290 nan 0.000 0.484 110 T N 2.836 117.419 114.554 0.048 0.000 2.769 110 T HA 0.532 4.883 4.350 0.000 0.000 0.293 110 T C -1.526 173.228 174.700 0.091 0.000 0.931 110 T CA -0.771 61.364 62.100 0.059 0.000 1.139 110 T CB 0.773 69.686 68.868 0.074 0.000 0.881 110 T HN 0.426 nan 8.240 nan 0.000 0.532 111 P HA 0.363 nan 4.420 nan 0.000 0.273 111 P C -0.813 176.514 177.300 0.045 0.000 1.250 111 P CA -0.319 62.762 63.100 -0.032 0.000 0.793 111 P CB 0.324 31.960 31.700 -0.106 0.000 1.011 112 F N -2.496 117.323 119.950 -0.219 0.000 2.688 112 F HA 0.618 5.145 4.527 0.000 0.000 0.308 112 F C -1.646 173.886 175.800 -0.447 0.000 1.117 112 F CA -0.855 56.926 58.000 -0.365 0.000 0.976 112 F CB 1.002 39.621 39.000 -0.634 0.000 1.291 112 F HN 0.469 nan 8.300 nan 0.000 0.439 113 S N 2.520 117.986 115.700 -0.389 0.000 2.556 113 S HA 0.813 5.284 4.470 0.000 0.000 0.271 113 S C -1.963 172.491 174.600 -0.244 0.000 1.135 113 S CA -0.765 57.190 58.200 -0.409 0.000 0.858 113 S CB 1.972 64.998 63.200 -0.290 0.000 1.114 113 S HN 1.441 nan 8.310 nan 0.000 0.468 114 L N 2.284 123.388 121.223 -0.199 0.000 2.481 114 L HA 0.526 4.866 4.340 0.000 0.000 0.255 114 L C -2.793 174.072 176.870 -0.009 0.000 1.192 114 L CA -1.350 53.455 54.840 -0.059 0.000 0.924 114 L CB 1.537 43.585 42.059 -0.018 0.000 1.179 114 L HN 0.562 nan 8.230 nan 0.000 0.491 115 P HA 0.330 nan 4.420 nan 0.000 0.279 115 P C -0.709 176.613 177.300 0.037 0.000 1.239 115 P CA -0.103 63.002 63.100 0.009 0.000 0.789 115 P CB 1.665 33.360 31.700 -0.008 0.000 0.933 116 I N 2.209 122.808 120.570 0.048 0.000 2.390 116 I HA 0.252 4.422 4.170 0.000 0.000 0.283 116 I C 1.298 177.438 176.117 0.038 0.000 1.016 116 I CA -0.613 60.717 61.300 0.051 0.000 1.151 116 I CB 1.626 39.665 38.000 0.066 0.000 1.293 116 I HN 0.332 nan 8.210 nan 0.000 0.458 117 A N 5.105 127.942 122.820 0.028 0.000 2.016 117 A HA 0.517 4.837 4.320 0.000 0.000 0.217 117 A C 1.084 178.677 177.584 0.015 0.000 1.162 117 A CA 0.907 52.956 52.037 0.021 0.000 0.662 117 A CB 0.143 19.153 19.000 0.017 0.000 0.812 117 A HN 0.710 nan 8.150 nan 0.000 0.450 118 A N -1.303 121.525 122.820 0.012 0.000 2.497 118 A HA 0.626 4.946 4.320 0.000 0.000 0.280 118 A C 0.145 177.725 177.584 -0.007 0.000 1.065 118 A CA 0.233 52.269 52.037 -0.002 0.000 0.781 118 A CB 0.134 19.133 19.000 -0.002 0.000 1.289 118 A HN 2.025 nan 8.150 nan 0.000 0.415 119 G N 1.418 110.201 108.800 -0.029 0.000 2.331 119 G HA2 0.499 4.459 3.960 0.000 0.000 0.402 119 G HA3 0.499 4.459 3.960 0.000 0.000 0.402 119 G C -0.906 173.968 174.900 -0.043 0.000 1.275 119 G CA -0.051 45.024 45.100 -0.041 0.000 1.003 119 G HN 1.759 nan 8.290 nan 0.000 0.500 120 K N -1.725 118.653 120.400 -0.036 0.000 2.571 120 K HA 0.778 5.098 4.320 0.000 0.000 0.289 120 K C -1.049 175.564 176.600 0.021 0.000 1.028 120 K CA -1.204 55.080 56.287 -0.005 0.000 0.895 120 K CB 1.456 33.913 32.500 -0.071 0.000 1.534 120 K HN 0.592 nan 8.250 nan 0.000 0.421 121 I N 1.872 122.469 120.570 0.044 0.000 2.396 121 I HA 0.148 4.318 4.170 0.000 0.000 0.292 121 I C 0.349 176.435 176.117 -0.051 0.000 0.999 121 I CA -0.454 60.842 61.300 -0.007 0.000 1.310 121 I CB 1.819 39.815 38.000 -0.007 0.000 1.404 121 I HN 0.950 nan 8.210 nan 0.000 0.496 122 S N 2.454 118.102 115.700 -0.087 0.000 2.960 122 S HA 0.540 5.010 4.470 0.000 0.000 0.256 122 S C 0.035 174.521 174.600 -0.190 0.000 1.017 122 S CA -0.191 57.954 58.200 -0.092 0.000 1.144 122 S CB 0.713 63.891 63.200 -0.037 0.000 1.109 122 S HN 0.909 nan 8.310 nan 0.000 0.638 123 G N 0.240 108.861 108.800 -0.300 0.000 2.441 123 G HA2 0.576 4.536 3.960 0.000 0.000 0.294 123 G HA3 0.576 4.536 3.960 0.000 0.000 0.294 123 G C -2.047 172.625 174.900 -0.381 0.000 1.393 123 G CA -0.715 44.215 45.100 -0.282 0.000 0.796 123 G HN 0.144 nan 8.290 nan 0.000 0.494 124 F N -0.679 119.493 119.950 0.370 0.000 2.643 124 F HA 0.882 5.409 4.527 0.000 0.000 0.314 124 F C -0.234 175.858 175.800 0.486 0.000 1.096 124 F CA -0.735 57.509 58.000 0.407 0.000 0.953 124 F CB 2.591 41.802 39.000 0.352 0.000 1.345 124 F HN 0.723 nan 8.300 nan 0.000 0.468 125 F N -0.878 119.223 119.950 0.251 0.000 2.770 125 F HA 0.905 5.433 4.527 0.000 0.000 0.313 125 F C -0.398 174.866 175.800 -0.892 0.000 1.154 125 F CA -0.665 57.119 58.000 -0.360 0.000 0.923 125 F CB 1.397 40.297 39.000 -0.166 0.000 1.301 125 F HN 0.903 nan 8.300 nan 0.000 0.449 126 G N 1.372 109.349 108.800 -1.372 0.000 2.439 126 G HA2 0.438 4.398 3.960 0.000 0.000 0.186 126 G HA3 0.438 4.398 3.960 0.000 0.000 0.186 126 G C -1.957 172.431 174.900 -0.853 0.000 1.260 126 G CA -1.024 43.461 45.100 -1.025 0.000 1.020 126 G HN 0.827 nan 8.290 nan 0.000 0.470 127 R N -0.686 119.618 120.500 -0.326 0.000 2.771 127 R HA 0.689 5.029 4.340 0.000 0.000 0.274 127 R C -0.464 176.036 176.300 0.334 0.000 0.987 127 R CA -0.296 55.830 56.100 0.044 0.000 0.908 127 R CB 2.287 32.599 30.300 0.020 0.000 1.213 127 R HN 1.229 nan 8.270 nan 0.000 0.468 128 G N -0.632 108.371 108.800 0.338 0.000 2.692 128 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 128 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 128 G C -0.904 174.096 174.900 0.168 0.000 1.423 128 G CA -0.033 45.228 45.100 0.269 0.000 0.843 128 G HN 0.705 nan 8.290 nan 0.000 0.486 129 G N -0.553 108.316 108.800 0.116 0.000 3.454 129 G HA2 0.284 4.244 3.960 0.000 0.000 0.162 129 G HA3 0.284 4.244 3.960 0.000 0.000 0.162 129 G C 0.824 175.704 174.900 -0.034 0.000 1.223 129 G CA 0.619 45.754 45.100 0.058 0.000 1.394 129 G HN 0.746 nan 8.290 nan 0.000 0.709 130 K N -0.689 119.634 120.400 -0.128 0.000 2.296 130 K HA 0.300 4.621 4.320 0.000 0.000 0.200 130 K C -0.275 175.903 176.600 -0.703 0.000 1.048 130 K CA 0.595 56.615 56.287 -0.445 0.000 0.966 130 K CB -0.082 32.066 32.500 -0.587 0.000 0.754 130 K HN 0.246 nan 8.250 nan 0.000 0.466 131 F N -0.681 119.324 119.950 0.091 0.000 2.675 131 F HA 0.278 4.805 4.527 0.000 0.000 0.324 131 F C -0.714 175.140 175.800 0.090 0.000 1.106 131 F CA -1.468 56.582 58.000 0.083 0.000 0.970 131 F CB 0.729 39.779 39.000 0.083 0.000 1.385 131 F HN -0.355 nan 8.300 nan 0.000 0.489 132 L N 2.095 123.506 121.223 0.313 0.000 2.401 132 L HA 0.252 4.592 4.340 0.000 0.000 0.283 132 L C 0.286 177.292 176.870 0.227 0.000 1.151 132 L CA 0.239 55.223 54.840 0.240 0.000 0.942 132 L CB -0.733 41.452 42.059 0.211 0.000 1.283 132 L HN 0.502 nan 8.230 nan 0.000 0.442 133 D N 2.882 123.415 120.400 0.222 0.000 2.104 133 D HA 0.008 4.648 4.640 0.000 0.000 0.194 133 D C 0.451 176.817 176.300 0.109 0.000 0.994 133 D CA 1.898 55.996 54.000 0.164 0.000 0.830 133 D CB 0.158 41.045 40.800 0.144 0.000 0.959 133 D HN 0.636 nan 8.370 nan 0.000 0.452 134 A N -0.882 121.997 122.820 0.098 0.000 2.606 134 A HA 0.692 5.013 4.320 0.000 0.000 0.293 134 A C -1.641 175.939 177.584 -0.007 0.000 1.082 134 A CA -0.588 51.454 52.037 0.009 0.000 0.685 134 A CB 1.325 20.278 19.000 -0.078 0.000 1.284 134 A HN 0.107 nan 8.150 nan 0.000 0.408 135 I N 0.152 120.683 120.570 -0.064 0.000 2.827 135 I HA 0.737 4.907 4.170 0.000 0.000 0.298 135 I C -0.052 175.927 176.117 -0.230 0.000 1.235 135 I CA -0.244 61.018 61.300 -0.064 0.000 1.021 135 I CB 2.288 40.415 38.000 0.212 0.000 1.259 135 I HN 1.065 nan 8.210 nan 0.000 0.427 136 G N 4.927 113.371 108.800 -0.594 0.000 2.733 136 G HA2 0.737 4.697 3.960 0.000 0.000 0.288 136 G HA3 0.737 4.697 3.960 0.000 0.000 0.288 136 G C -1.481 173.196 174.900 -0.371 0.000 1.373 136 G CA -0.423 44.156 45.100 -0.868 0.000 0.895 136 G HN 0.860 nan 8.290 nan 0.000 0.479 137 V N -2.970 116.928 119.914 -0.026 0.000 3.130 137 V HA 0.774 4.894 4.120 0.000 0.000 0.310 137 V C -1.591 174.610 176.094 0.178 0.000 1.158 137 V CA -1.473 60.898 62.300 0.119 0.000 1.029 137 V CB 1.604 33.479 31.823 0.088 0.000 1.057 137 V HN 0.649 nan 8.190 nan 0.000 0.436 138 Y N 1.884 122.205 120.300 0.035 0.000 2.330 138 Y HA 0.772 5.322 4.550 0.000 0.000 0.336 138 Y C 0.085 175.977 175.900 -0.013 0.000 1.036 138 Y CA -0.502 57.612 58.100 0.024 0.000 1.125 138 Y CB 1.689 40.136 38.460 -0.022 0.000 1.194 138 Y HN 0.567 nan 8.280 nan 0.000 0.469 139 L N 3.808 125.105 121.223 0.124 0.000 2.334 139 L HA 0.620 4.960 4.340 0.000 0.000 0.273 139 L C -0.511 176.394 176.870 0.059 0.000 1.013 139 L CA -0.675 54.210 54.840 0.075 0.000 0.816 139 L CB 1.877 43.973 42.059 0.062 0.000 1.278 139 L HN 0.595 nan 8.230 nan 0.000 0.431 140 E N 1.723 121.937 120.200 0.022 0.000 2.408 140 E HA 0.434 4.784 4.350 0.000 0.000 0.275 140 E C -2.513 174.065 176.600 -0.036 0.000 0.935 140 E CA -1.869 54.531 56.400 -0.001 0.000 0.775 140 E CB 2.185 31.879 29.700 -0.010 0.000 1.277 140 E HN 0.304 nan 8.360 nan 0.000 0.455 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 141 P CB 0.000 31.678 31.700 -0.037 0.000 0.726