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 3mk3_1_c DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.069 123.769 118.700 -0.001 0.000 2.524 2 N HA 0.798 5.534 4.740 -0.007 0.000 0.283 2 N C -1.317 174.192 175.510 -0.001 0.000 1.142 2 N CA -0.654 52.396 53.050 -0.001 0.000 0.984 2 N CB 1.520 40.006 38.487 -0.001 0.000 1.155 2 N HN 0.633 nan 8.380 nan 0.000 0.467 3 I N 1.040 121.610 120.570 -0.001 0.000 2.730 3 I HA 0.354 4.519 4.170 -0.007 0.000 0.298 3 I C -0.698 175.419 176.117 -0.000 0.000 1.089 3 I CA -0.994 60.305 61.300 -0.000 0.000 1.041 3 I CB 2.193 40.193 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.317 125.887 120.570 -0.000 0.000 2.382 4 I HA 0.341 4.507 4.170 -0.007 0.000 0.285 4 I C -0.578 175.540 176.117 0.000 0.000 1.007 4 I CA -0.677 60.623 61.300 0.000 0.000 1.142 4 I CB 1.087 39.087 38.000 -0.000 0.000 1.289 4 I HN 0.373 nan 8.210 nan 0.000 0.453 5 K N 5.624 126.024 120.400 0.000 0.000 2.274 5 K HA 0.751 5.067 4.320 -0.007 0.000 0.262 5 K C -0.485 176.116 176.600 0.001 0.000 0.961 5 K CA -0.522 55.765 56.287 0.001 0.000 0.833 5 K CB 2.793 35.293 32.500 0.001 0.000 1.102 5 K HN 0.632 nan 8.250 nan 0.000 0.436 6 A N 2.839 125.660 122.820 0.001 0.000 2.269 6 A HA 0.344 4.660 4.320 -0.007 0.000 0.319 6 A C -0.353 177.232 177.584 0.002 0.000 1.110 6 A CA -0.693 51.345 52.037 0.002 0.000 0.847 6 A CB 0.659 19.660 19.000 0.002 0.000 1.161 6 A HN 0.872 nan 8.150 nan 0.000 0.497 7 N N -0.511 118.190 118.700 0.002 0.000 2.404 7 N HA 0.355 5.090 4.740 -0.007 0.000 0.297 7 N C 0.714 176.226 175.510 0.002 0.000 1.163 7 N CA -0.082 52.969 53.050 0.002 0.000 0.864 7 N CB 1.936 40.424 38.487 0.002 0.000 1.247 7 N HN 0.467 nan 8.380 nan 0.000 0.510 8 V N -0.510 119.405 119.914 0.002 0.000 3.235 8 V HA 0.322 4.438 4.120 -0.007 0.000 0.259 8 V C 0.958 177.053 176.094 0.001 0.000 1.133 8 V CA 0.276 62.577 62.300 0.001 0.000 1.128 8 V CB -0.857 30.966 31.823 0.000 0.000 0.757 8 V HN 0.595 nan 8.190 nan 0.000 0.469 9 A N 0.696 123.517 122.820 0.002 0.000 2.450 9 A HA 0.762 5.078 4.320 -0.007 0.000 0.255 9 A C 0.418 178.004 177.584 0.003 0.000 1.096 9 A CA 0.500 52.538 52.037 0.002 0.000 0.778 9 A CB -0.042 18.959 19.000 0.002 0.000 1.031 9 A HN 1.731 nan 8.150 nan 0.000 0.494 10 A N 4.722 127.544 122.820 0.004 0.000 2.913 10 A HA 0.574 4.890 4.320 -0.007 0.000 0.284 10 A C -2.078 175.510 177.584 0.007 0.000 1.273 10 A CA -0.475 51.566 52.037 0.006 0.000 0.899 10 A CB 0.582 19.586 19.000 0.007 0.000 1.444 10 A HN 0.513 nan 8.150 nan 0.000 0.586 11 P HA -0.052 nan 4.420 nan 0.000 0.218 11 P C 0.270 177.575 177.300 0.008 0.000 1.152 11 P CA 1.122 64.226 63.100 0.007 0.000 0.826 11 P CB 0.233 31.936 31.700 0.005 0.000 0.790 12 D N 0.091 120.495 120.400 0.007 0.000 2.332 12 D HA 0.169 4.804 4.640 -0.007 0.000 0.244 12 D C 0.802 177.107 176.300 0.009 0.000 1.136 12 D CA 0.257 54.260 54.000 0.006 0.000 0.884 12 D CB -0.223 40.578 40.800 0.002 0.000 0.906 12 D HN 0.174 nan 8.370 nan 0.000 0.520 13 A N 0.302 123.131 122.820 0.015 0.000 2.293 13 A HA 0.722 5.038 4.320 -0.007 0.000 0.302 13 A C 0.597 178.204 177.584 0.037 0.000 1.119 13 A CA -0.510 51.541 52.037 0.024 0.000 0.823 13 A CB 0.610 19.624 19.000 0.024 0.000 1.097 13 A HN 0.206 nan 8.150 nan 0.000 0.491 14 R N 1.026 121.561 120.500 0.057 0.000 2.360 14 R HA 0.637 4.973 4.340 -0.007 0.000 0.318 14 R C -1.247 175.172 176.300 0.198 0.000 0.950 14 R CA -0.427 55.737 56.100 0.108 0.000 0.837 14 R CB 0.791 31.129 30.300 0.064 0.000 1.165 14 R HN 0.940 nan 8.270 nan 0.000 0.458 15 V N 1.234 121.246 119.914 0.163 0.000 2.628 15 V HA 0.872 4.988 4.120 -0.007 0.000 0.306 15 V C 0.172 176.239 176.094 -0.046 0.000 1.045 15 V CA -0.952 61.396 62.300 0.080 0.000 0.905 15 V CB 1.933 33.764 31.823 0.013 0.000 0.997 15 V HN 1.115 nan 8.190 nan 0.000 0.436 16 A N 5.418 128.080 122.820 -0.264 0.000 2.318 16 A HA 0.873 5.189 4.320 -0.007 0.000 0.324 16 A C -0.745 176.660 177.584 -0.299 0.000 1.170 16 A CA -0.504 51.234 52.037 -0.497 0.000 0.810 16 A CB 0.599 18.967 19.000 -1.052 0.000 1.198 16 A HN 0.758 nan 8.150 nan 0.000 0.484 17 I N 2.380 122.792 120.570 -0.265 0.000 2.354 17 I HA 0.344 4.510 4.170 -0.007 0.000 0.292 17 I C 0.183 176.134 176.117 -0.276 0.000 0.989 17 I CA -0.353 60.803 61.300 -0.240 0.000 1.188 17 I CB 2.206 40.070 38.000 -0.227 0.000 1.342 17 I HN 0.714 nan 8.210 nan 0.000 0.457 18 T N 5.005 119.410 114.554 -0.248 0.000 2.758 18 T HA 0.655 5.001 4.350 -0.007 0.000 0.285 18 T C -0.358 174.175 174.700 -0.278 0.000 0.981 18 T CA -0.571 61.384 62.100 -0.242 0.000 0.965 18 T CB 1.231 70.000 68.868 -0.166 0.000 0.927 18 T HN 0.295 nan 8.240 nan 0.000 0.448 19 I N 2.336 122.675 120.570 -0.386 0.000 2.530 19 I HA 0.568 4.734 4.170 -0.007 0.000 0.297 19 I C 0.359 176.386 176.117 -0.150 0.000 1.011 19 I CA -1.381 59.680 61.300 -0.398 0.000 1.107 19 I CB 1.954 39.438 38.000 -0.859 0.000 1.285 19 I HN 0.861 nan 8.210 nan 0.000 0.436 20 A N 6.096 128.906 122.820 -0.018 0.000 2.328 20 A HA 0.327 4.643 4.320 -0.007 0.000 0.284 20 A C 1.184 178.955 177.584 0.311 0.000 1.160 20 A CA -0.532 51.593 52.037 0.147 0.000 0.818 20 A CB 0.352 19.424 19.000 0.121 0.000 1.087 20 A HN 0.928 nan 8.150 nan 0.000 0.504 21 R N 2.466 123.222 120.500 0.428 0.000 2.153 21 R HA 0.014 4.350 4.340 -0.007 0.000 0.218 21 R C 0.130 176.651 176.300 0.368 0.000 1.072 21 R CA 0.196 56.567 56.100 0.452 0.000 0.990 21 R CB -0.190 30.278 30.300 0.280 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.896 123.938 119.950 0.154 0.000 2.602 22 F HA 0.028 4.554 4.527 -0.002 0.000 0.385 22 F C 0.097 175.974 175.800 0.129 0.000 1.063 22 F CA 0.123 58.195 58.000 0.121 0.000 1.233 22 F CB -0.153 38.913 39.000 0.110 0.000 1.067 22 F HN 0.302 nan 8.300 nan 0.000 0.564 23 N N 2.597 121.650 118.700 0.589 0.000 2.882 23 N HA -0.275 4.461 4.740 -0.007 0.000 0.249 23 N C 1.388 177.055 175.510 0.261 0.000 1.079 23 N CA 1.191 54.397 53.050 0.261 0.000 0.800 23 N CB -1.343 37.150 38.487 0.010 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.557 24 Q N -0.809 119.170 119.800 0.298 0.000 2.234 24 Q HA -0.144 4.192 4.340 -0.007 0.000 0.206 24 Q C 1.803 177.940 176.000 0.229 0.000 0.980 24 Q CA 1.465 57.432 55.803 0.273 0.000 0.869 24 Q CB -0.504 28.381 28.738 0.246 0.000 0.912 24 Q HN 0.458 nan 8.270 nan 0.000 0.436 25 F N 1.000 121.014 119.950 0.107 0.000 2.147 25 F HA -0.232 4.290 4.527 -0.008 0.000 0.301 25 F C 1.600 177.439 175.800 0.065 0.000 1.084 25 F CA 1.747 59.792 58.000 0.076 0.000 1.268 25 F CB 0.017 39.056 39.000 0.065 0.000 1.009 25 F HN 0.114 nan 8.300 nan 0.000 0.486 26 I N -0.612 120.126 120.570 0.280 0.000 2.556 26 I HA -0.187 3.979 4.170 -0.007 0.000 0.251 26 I C 1.914 178.071 176.117 0.066 0.000 1.105 26 I CA 0.468 61.862 61.300 0.157 0.000 1.436 26 I CB -0.487 37.618 38.000 0.174 0.000 1.139 26 I HN -0.013 nan 8.210 nan 0.000 0.438 27 N N 1.137 119.895 118.700 0.096 0.000 2.192 27 N HA -0.208 4.528 4.740 -0.007 0.000 0.188 27 N C 1.299 176.847 175.510 0.062 0.000 1.013 27 N CA 1.340 54.429 53.050 0.066 0.000 0.863 27 N CB -0.463 38.091 38.487 0.111 0.000 0.990 27 N HN 0.327 nan 8.380 nan 0.000 0.430 28 D N 0.047 120.504 120.400 0.095 0.000 2.104 28 D HA -0.106 4.530 4.640 -0.007 0.000 0.194 28 D C 1.874 178.179 176.300 0.009 0.000 0.994 28 D CA 0.917 54.968 54.000 0.085 0.000 0.830 28 D CB -0.374 40.447 40.800 0.036 0.000 0.959 28 D HN 0.121 nan 8.370 nan 0.000 0.452 29 S N -0.402 115.276 115.700 -0.035 0.000 2.402 29 S HA -0.098 4.368 4.470 -0.007 0.000 0.229 29 S C 1.897 176.479 174.600 -0.030 0.000 1.021 29 S CA 0.219 58.394 58.200 -0.042 0.000 0.974 29 S CB -0.188 62.978 63.200 -0.057 0.000 0.800 29 S HN 0.030 nan 8.310 nan 0.000 0.484 30 L N 1.373 122.579 121.223 -0.028 0.000 2.012 30 L HA -0.045 4.291 4.340 -0.007 0.000 0.210 30 L C 2.217 179.051 176.870 -0.061 0.000 1.073 30 L CA 1.496 56.310 54.840 -0.044 0.000 0.748 30 L CB -1.079 40.949 42.059 -0.053 0.000 0.891 30 L HN 0.365 nan 8.230 nan 0.000 0.431 31 L N -0.385 120.800 121.223 -0.064 0.000 1.948 31 L HA -0.232 4.104 4.340 -0.007 0.000 0.212 31 L C 2.202 179.044 176.870 -0.047 0.000 1.074 31 L CA 1.943 56.736 54.840 -0.079 0.000 0.753 31 L CB -1.283 40.731 42.059 -0.075 0.000 0.888 31 L HN 0.312 nan 8.230 nan 0.000 0.432 32 D N -0.211 120.177 120.400 -0.021 0.000 2.242 32 D HA -0.248 4.388 4.640 -0.007 0.000 0.190 32 D C 2.033 178.320 176.300 -0.022 0.000 1.012 32 D CA 1.678 55.669 54.000 -0.015 0.000 0.875 32 D CB -0.831 39.961 40.800 -0.013 0.000 0.922 32 D HN 0.577 nan 8.370 nan 0.000 0.448 33 G N 0.567 109.350 108.800 -0.028 0.000 2.459 33 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.217 33 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.217 33 G C 1.752 176.634 174.900 -0.030 0.000 1.183 33 G CA 1.842 46.926 45.100 -0.027 0.000 0.776 33 G HN 0.466 nan 8.290 nan 0.000 0.552 34 A N 0.171 122.965 122.820 -0.043 0.000 1.865 34 A HA 0.002 4.318 4.320 -0.007 0.000 0.217 34 A C 2.656 180.215 177.584 -0.041 0.000 1.191 34 A CA 2.395 54.403 52.037 -0.049 0.000 0.623 34 A CB -0.889 18.067 19.000 -0.074 0.000 0.826 34 A HN 0.375 nan 8.150 nan 0.000 0.444 35 V N 0.745 120.634 119.914 -0.041 0.000 2.252 35 V HA -0.341 3.775 4.120 -0.007 0.000 0.249 35 V C 2.341 178.424 176.094 -0.018 0.000 1.056 35 V CA 2.696 64.978 62.300 -0.030 0.000 1.022 35 V CB -1.225 30.585 31.823 -0.022 0.000 0.641 35 V HN 0.783 nan 8.190 nan 0.000 0.445 36 D N 0.423 120.814 120.400 -0.016 0.000 2.106 36 D HA -0.222 4.413 4.640 -0.007 0.000 0.191 36 D C 2.076 178.370 176.300 -0.011 0.000 0.997 36 D CA 1.907 55.901 54.000 -0.011 0.000 0.834 36 D CB -0.272 40.522 40.800 -0.010 0.000 0.956 36 D HN 0.396 nan 8.370 nan 0.000 0.448 37 A N 0.406 123.217 122.820 -0.014 0.000 1.859 37 A HA -0.214 4.102 4.320 -0.007 0.000 0.218 37 A C 2.469 180.047 177.584 -0.011 0.000 1.209 37 A CA 1.923 53.952 52.037 -0.013 0.000 0.639 37 A CB -1.295 17.695 19.000 -0.017 0.000 0.835 37 A HN 0.424 nan 8.150 nan 0.000 0.450 38 L N -0.612 120.603 121.223 -0.015 0.000 1.976 38 L HA -0.308 4.028 4.340 -0.007 0.000 0.223 38 L C 3.139 180.006 176.870 -0.005 0.000 1.081 38 L CA 2.602 57.435 54.840 -0.011 0.000 0.784 38 L CB -1.230 40.819 42.059 -0.016 0.000 0.896 38 L HN 0.771 nan 8.230 nan 0.000 0.438 39 T N -2.029 112.522 114.554 -0.004 0.000 2.612 39 T HA -0.275 4.070 4.350 -0.007 0.000 0.259 39 T C 1.941 176.640 174.700 -0.001 0.000 1.065 39 T CA 1.272 63.372 62.100 -0.001 0.000 1.167 39 T CB -0.507 68.361 68.868 0.000 0.000 0.863 39 T HN 0.277 nan 8.240 nan 0.000 0.407 40 R N 0.395 120.894 120.500 -0.002 0.000 2.105 40 R HA -0.048 4.287 4.340 -0.007 0.000 0.239 40 R C 2.257 178.556 176.300 -0.001 0.000 1.135 40 R CA 1.600 57.699 56.100 -0.001 0.000 0.967 40 R CB -0.255 30.043 30.300 -0.002 0.000 0.861 40 R HN 0.452 nan 8.270 nan 0.000 0.442 41 I N -0.558 120.011 120.570 -0.002 0.000 2.685 41 I HA 0.065 4.230 4.170 -0.007 0.000 0.251 41 I C 2.224 178.341 176.117 -0.001 0.000 1.102 41 I CA 1.281 62.580 61.300 -0.002 0.000 1.442 41 I CB -1.187 36.811 38.000 -0.003 0.000 1.194 41 I HN 0.354 nan 8.210 nan 0.000 0.448 42 G N -0.321 108.479 108.800 -0.001 0.000 2.920 42 G HA2 -0.066 3.890 3.960 -0.007 0.000 0.208 42 G HA3 -0.066 3.890 3.960 -0.007 0.000 0.208 42 G C 0.821 175.722 174.900 0.002 0.000 1.159 42 G CA 0.106 45.206 45.100 0.000 0.000 0.784 42 G HN 0.365 nan 8.290 nan 0.000 0.535 43 Q N -1.571 118.230 119.800 0.002 0.000 2.452 43 Q HA -0.169 4.167 4.340 -0.007 0.000 0.248 43 Q C 0.463 176.465 176.000 0.005 0.000 0.874 43 Q CA 0.430 56.235 55.803 0.003 0.000 1.208 43 Q CB -2.176 26.564 28.738 0.003 0.000 1.569 43 Q HN 0.281 nan 8.270 nan 0.000 0.579 44 V N 1.359 121.277 119.914 0.005 0.000 2.585 44 V HA 0.071 4.186 4.120 -0.007 0.000 0.296 44 V C 0.899 176.999 176.094 0.010 0.000 1.035 44 V CA -0.075 62.231 62.300 0.009 0.000 1.084 44 V CB 1.139 32.968 31.823 0.009 0.000 0.953 44 V HN 0.032 nan 8.190 nan 0.000 0.483 45 K N 4.691 125.098 120.400 0.012 0.000 2.379 45 K HA 0.064 4.380 4.320 -0.007 0.000 0.284 45 K C 0.987 177.597 176.600 0.017 0.000 1.044 45 K CA -0.101 56.194 56.287 0.013 0.000 0.974 45 K CB 0.680 33.187 32.500 0.012 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.888 122.298 120.400 0.015 0.000 2.338 46 D HA -0.107 4.529 4.640 -0.007 0.000 0.239 46 D C -0.007 176.307 176.300 0.024 0.000 1.095 46 D CA 0.191 54.202 54.000 0.018 0.000 0.888 46 D CB 0.011 40.819 40.800 0.014 0.000 0.899 46 D HN 0.562 nan 8.370 nan 0.000 0.525 47 D N -1.154 119.261 120.400 0.026 0.000 2.398 47 D HA 0.001 4.637 4.640 -0.007 0.000 0.210 47 D C 1.051 177.376 176.300 0.043 0.000 1.094 47 D CA -0.346 53.673 54.000 0.032 0.000 0.839 47 D CB -0.016 40.798 40.800 0.024 0.000 0.963 47 D HN -0.125 nan 8.370 nan 0.000 0.506 48 N N 0.321 119.048 118.700 0.044 0.000 2.299 48 N HA 0.163 4.899 4.740 -0.007 0.000 0.187 48 N C -0.070 175.496 175.510 0.095 0.000 1.099 48 N CA 0.083 53.172 53.050 0.065 0.000 0.867 48 N CB 1.120 39.635 38.487 0.047 0.000 0.974 48 N HN 0.331 nan 8.380 nan 0.000 0.477 49 I N 1.423 122.030 120.570 0.061 0.000 2.325 49 I HA 0.087 4.253 4.170 -0.007 0.000 0.291 49 I C 0.388 176.530 176.117 0.040 0.000 1.019 49 I CA -0.243 61.080 61.300 0.038 0.000 1.302 49 I CB 1.289 39.294 38.000 0.009 0.000 1.401 49 I HN -0.107 nan 8.210 nan 0.000 0.485 50 T N 4.320 118.883 114.554 0.015 0.000 2.863 50 T HA 0.668 5.014 4.350 -0.007 0.000 0.285 50 T C -0.815 173.823 174.700 -0.103 0.000 1.009 50 T CA -0.637 61.462 62.100 -0.002 0.000 0.989 50 T CB 1.795 70.716 68.868 0.090 0.000 1.004 50 T HN 0.189 nan 8.240 nan 0.000 0.455 51 V N 4.028 123.897 119.914 -0.074 0.000 2.409 51 V HA 0.565 4.680 4.120 -0.007 0.000 0.291 51 V C -0.495 175.517 176.094 -0.137 0.000 1.020 51 V CA -0.709 61.499 62.300 -0.154 0.000 0.848 51 V CB 1.793 33.533 31.823 -0.138 0.000 0.990 51 V HN 0.908 nan 8.190 nan 0.000 0.430 52 V N 4.282 124.064 119.914 -0.220 0.000 2.350 52 V HA 0.381 4.497 4.120 -0.007 0.000 0.285 52 V C -0.876 175.125 176.094 -0.156 0.000 1.014 52 V CA -0.784 61.447 62.300 -0.114 0.000 0.831 52 V CB 1.338 33.107 31.823 -0.089 0.000 1.000 52 V HN 0.895 nan 8.190 nan 0.000 0.433 53 W N 5.115 126.408 121.300 -0.012 0.000 2.388 53 W HA 0.546 5.203 4.660 -0.004 0.000 0.308 53 W C 0.271 176.795 176.519 0.008 0.000 1.263 53 W CA -0.478 56.868 57.345 0.001 0.000 1.286 53 W CB 1.158 30.622 29.460 0.008 0.000 1.294 53 W HN 0.532 nan 8.180 nan 0.000 0.493 54 V N 3.170 123.195 119.914 0.185 0.000 2.834 54 V HA 0.515 4.630 4.120 -0.007 0.000 0.313 54 V C -1.443 174.767 176.094 0.193 0.000 1.060 54 V CA -2.309 60.081 62.300 0.150 0.000 0.989 54 V CB 1.559 33.431 31.823 0.082 0.000 1.041 54 V HN 0.307 nan 8.190 nan 0.000 0.459 55 P HA 0.035 nan 4.420 nan 0.000 0.210 55 P C 0.750 178.185 177.300 0.225 0.000 1.189 55 P CA 1.652 64.852 63.100 0.167 0.000 0.920 55 P CB -0.033 31.738 31.700 0.118 0.000 0.782 56 G N -1.844 107.092 108.800 0.227 0.000 2.491 56 G HA2 0.439 4.395 3.960 -0.007 0.000 0.327 56 G HA3 0.439 4.395 3.960 -0.007 0.000 0.327 56 G C 0.990 176.019 174.900 0.215 0.000 1.189 56 G CA 0.135 45.410 45.100 0.292 0.000 0.956 56 G HN 0.215 nan 8.290 nan 0.000 0.491 57 A N -0.316 122.617 122.820 0.187 0.000 2.014 57 A HA -0.013 4.303 4.320 -0.007 0.000 0.218 57 A C 1.883 179.542 177.584 0.124 0.000 1.163 57 A CA 1.298 53.394 52.037 0.098 0.000 0.652 57 A CB -0.591 18.429 19.000 0.034 0.000 0.808 57 A HN 0.754 nan 8.150 nan 0.000 0.449 58 Y N 1.533 121.860 120.300 0.044 0.000 2.333 58 Y HA -0.172 4.373 4.550 -0.007 0.000 0.290 58 Y C 1.943 177.864 175.900 0.035 0.000 1.144 58 Y CA 1.839 59.959 58.100 0.033 0.000 1.228 58 Y CB 0.125 38.616 38.460 0.053 0.000 0.985 58 Y HN 0.445 nan 8.280 nan 0.000 0.542 59 E N -0.159 120.068 120.200 0.044 0.000 2.299 59 E HA -0.084 4.261 4.350 -0.007 0.000 0.193 59 E C 2.345 178.909 176.600 -0.059 0.000 0.998 59 E CA 0.459 56.839 56.400 -0.033 0.000 0.851 59 E CB -0.573 29.161 29.700 0.057 0.000 0.795 59 E HN 0.504 nan 8.360 nan 0.000 0.492 60 L N 1.071 122.270 121.223 -0.040 0.000 2.054 60 L HA -0.231 4.105 4.340 -0.007 0.000 0.220 60 L C -0.438 176.392 176.870 -0.067 0.000 1.081 60 L CA 2.056 56.863 54.840 -0.054 0.000 0.780 60 L CB -1.994 40.031 42.059 -0.056 0.000 0.893 60 L HN 0.147 nan 8.230 nan 0.000 0.438 61 P HA -0.221 nan 4.420 nan 0.000 0.208 61 P C 2.002 179.259 177.300 -0.071 0.000 1.195 61 P CA 1.259 64.312 63.100 -0.079 0.000 0.927 61 P CB -0.040 31.590 31.700 -0.115 0.000 0.778 62 L N -1.004 120.165 121.223 -0.090 0.000 2.030 62 L HA -0.347 3.989 4.340 -0.007 0.000 0.222 62 L C 2.240 179.088 176.870 -0.036 0.000 1.082 62 L CA 2.479 57.284 54.840 -0.059 0.000 0.785 62 L CB -1.153 40.871 42.059 -0.058 0.000 0.895 62 L HN -0.015 nan 8.230 nan 0.000 0.439 63 A N -0.586 122.211 122.820 -0.038 0.000 1.865 63 A HA -0.291 4.025 4.320 -0.007 0.000 0.217 63 A C 2.311 179.870 177.584 -0.042 0.000 1.191 63 A CA 2.833 54.851 52.037 -0.031 0.000 0.623 63 A CB -1.145 17.834 19.000 -0.034 0.000 0.826 63 A HN 0.640 nan 8.150 nan 0.000 0.444 64 T N -2.016 112.506 114.554 -0.053 0.000 2.867 64 T HA -0.154 4.192 4.350 -0.007 0.000 0.268 64 T C 1.735 176.419 174.700 -0.027 0.000 1.057 64 T CA 1.624 63.690 62.100 -0.057 0.000 1.136 64 T CB -0.347 68.486 68.868 -0.059 0.000 0.874 64 T HN 0.635 nan 8.240 nan 0.000 0.466 65 E N 1.441 121.629 120.200 -0.022 0.000 2.023 65 E HA -0.162 4.184 4.350 -0.007 0.000 0.196 65 E C 2.533 179.139 176.600 0.009 0.000 1.003 65 E CA 1.301 57.697 56.400 -0.008 0.000 0.809 65 E CB -0.665 29.026 29.700 -0.015 0.000 0.755 65 E HN 0.628 nan 8.360 nan 0.000 0.449 66 A N 1.396 124.222 122.820 0.009 0.000 1.884 66 A HA -0.246 4.070 4.320 -0.007 0.000 0.219 66 A C 2.309 179.929 177.584 0.060 0.000 1.197 66 A CA 1.993 54.047 52.037 0.028 0.000 0.637 66 A CB -1.040 17.975 19.000 0.025 0.000 0.827 66 A HN 0.393 nan 8.150 nan 0.000 0.450 67 L N -1.295 119.963 121.223 0.058 0.000 2.083 67 L HA -0.214 4.122 4.340 -0.007 0.000 0.209 67 L C 3.078 180.064 176.870 0.193 0.000 1.083 67 L CA 1.196 56.117 54.840 0.135 0.000 0.752 67 L CB -0.669 41.358 42.059 -0.053 0.000 0.899 67 L HN 0.498 nan 8.230 nan 0.000 0.433 68 A N -0.253 122.623 122.820 0.094 0.000 1.897 68 A HA -0.120 4.196 4.320 -0.007 0.000 0.215 68 A C 2.301 179.925 177.584 0.067 0.000 1.181 68 A CA 0.975 53.064 52.037 0.086 0.000 0.620 68 A CB -0.202 18.823 19.000 0.043 0.000 0.821 68 A HN 0.180 nan 8.150 nan 0.000 0.443 69 K N 0.412 120.841 120.400 0.048 0.000 2.152 69 K HA -0.131 4.185 4.320 -0.007 0.000 0.206 69 K C 2.247 178.866 176.600 0.032 0.000 1.048 69 K CA 1.367 57.673 56.287 0.032 0.000 0.933 69 K CB -0.675 31.839 32.500 0.023 0.000 0.721 69 K HN 0.517 nan 8.250 nan 0.000 0.447 70 S N 0.109 115.841 115.700 0.053 0.000 2.420 70 S HA -0.158 4.308 4.470 -0.007 0.000 0.237 70 S C 1.658 176.255 174.600 -0.005 0.000 1.023 70 S CA 2.007 60.228 58.200 0.036 0.000 0.991 70 S CB -0.433 62.816 63.200 0.082 0.000 0.792 70 S HN 0.551 nan 8.310 nan 0.000 0.488 71 G N 0.039 108.847 108.800 0.013 0.000 2.228 71 G HA2 -0.407 3.549 3.960 -0.007 0.000 0.270 71 G HA3 -0.407 3.549 3.960 -0.007 0.000 0.270 71 G C 1.033 175.880 174.900 -0.088 0.000 0.976 71 G CA 1.274 46.364 45.100 -0.017 0.000 0.636 71 G HN 1.147 nan 8.290 nan 0.000 0.542 72 K N -1.104 119.174 120.400 -0.204 0.000 2.283 72 K HA 0.362 4.678 4.320 -0.007 0.000 0.202 72 K C 0.824 177.061 176.600 -0.606 0.000 1.048 72 K CA 1.532 57.530 56.287 -0.481 0.000 0.948 72 K CB -0.296 31.762 32.500 -0.737 0.000 0.742 72 K HN 0.732 nan 8.250 nan 0.000 0.458 73 Y N -0.487 119.809 120.300 -0.008 0.000 2.509 73 Y HA 0.333 4.879 4.550 -0.007 0.000 0.341 73 Y C 0.681 176.575 175.900 -0.009 0.000 1.038 73 Y CA -1.500 56.594 58.100 -0.010 0.000 1.089 73 Y CB 2.143 40.595 38.460 -0.013 0.000 1.241 73 Y HN 0.025 nan 8.280 nan 0.000 0.468 74 D N 1.093 121.582 120.400 0.148 0.000 2.333 74 D HA 0.310 4.946 4.640 -0.007 0.000 0.208 74 D C 0.035 176.375 176.300 0.067 0.000 0.984 74 D CA 0.750 54.796 54.000 0.077 0.000 0.873 74 D CB 0.557 41.387 40.800 0.051 0.000 0.935 74 D HN 0.541 nan 8.370 nan 0.000 0.521 75 A N -0.104 122.764 122.820 0.081 0.000 2.581 75 A HA 0.446 4.761 4.320 -0.007 0.000 0.294 75 A C -1.586 175.996 177.584 -0.002 0.000 1.035 75 A CA -0.617 51.440 52.037 0.035 0.000 0.684 75 A CB 1.141 20.152 19.000 0.018 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.417 76 V N 1.259 121.154 119.914 -0.032 0.000 2.487 76 V HA 0.545 4.661 4.120 -0.007 0.000 0.298 76 V C -0.287 175.761 176.094 -0.076 0.000 1.028 76 V CA -0.655 61.592 62.300 -0.089 0.000 0.860 76 V CB 1.627 33.392 31.823 -0.097 0.000 0.991 76 V HN 0.784 nan 8.190 nan 0.000 0.427 77 V N 4.070 123.922 119.914 -0.103 0.000 2.383 77 V HA 0.677 4.793 4.120 -0.007 0.000 0.275 77 V C 0.554 176.570 176.094 -0.130 0.000 1.036 77 V CA -0.378 61.864 62.300 -0.097 0.000 0.889 77 V CB 1.479 33.243 31.823 -0.098 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.518 129.265 122.820 -0.122 0.000 2.249 78 A HA 0.788 5.104 4.320 -0.007 0.000 0.314 78 A C -0.950 176.512 177.584 -0.203 0.000 1.290 78 A CA -0.381 51.565 52.037 -0.153 0.000 0.893 78 A CB 0.307 19.236 19.000 -0.118 0.000 1.165 78 A HN 0.607 nan 8.150 nan 0.000 0.530 79 L N 2.336 123.436 121.223 -0.206 0.000 2.322 79 L HA 0.874 5.210 4.340 -0.007 0.000 0.281 79 L C 0.580 177.342 176.870 -0.181 0.000 1.014 79 L CA 0.184 54.901 54.840 -0.205 0.000 0.815 79 L CB 1.533 43.471 42.059 -0.202 0.000 1.247 79 L HN 0.959 nan 8.230 nan 0.000 0.421 80 G N 1.002 109.699 108.800 -0.173 0.000 2.523 80 G HA2 0.538 4.493 3.960 -0.007 0.000 0.291 80 G HA3 0.538 4.493 3.960 -0.007 0.000 0.291 80 G C -1.603 173.233 174.900 -0.107 0.000 1.450 80 G CA -0.431 44.601 45.100 -0.113 0.000 0.790 80 G HN 0.357 nan 8.290 nan 0.000 0.496 81 T N -0.078 114.436 114.554 -0.066 0.000 2.861 81 T HA 0.596 4.942 4.350 -0.007 0.000 0.287 81 T C -0.836 173.820 174.700 -0.074 0.000 1.003 81 T CA -0.319 61.748 62.100 -0.056 0.000 0.977 81 T CB 1.743 70.598 68.868 -0.021 0.000 0.996 81 T HN 0.639 nan 8.240 nan 0.000 0.448 82 V N 5.241 125.137 119.914 -0.029 0.000 2.380 82 V HA 0.489 4.605 4.120 -0.007 0.000 0.286 82 V C -0.336 175.864 176.094 0.177 0.000 1.015 82 V CA -0.727 61.577 62.300 0.006 0.000 0.834 82 V CB 1.027 32.816 31.823 -0.056 0.000 1.009 82 V HN 0.782 nan 8.190 nan 0.000 0.428 83 I N 4.040 124.680 120.570 0.117 0.000 2.392 83 I HA 0.494 4.660 4.170 -0.007 0.000 0.295 83 I C 0.641 176.838 176.117 0.133 0.000 0.985 83 I CA -0.653 60.710 61.300 0.106 0.000 1.221 83 I CB 1.542 39.545 38.000 0.005 0.000 1.366 83 I HN 0.574 nan 8.210 nan 0.000 0.467 84 R N 4.006 124.428 120.500 -0.129 0.000 2.537 84 R HA 0.337 4.672 4.340 -0.007 0.000 0.280 84 R C 0.158 176.382 176.300 -0.126 0.000 1.058 84 R CA 0.176 56.043 56.100 -0.388 0.000 1.057 84 R CB 0.652 30.393 30.300 -0.932 0.000 0.973 84 R HN 0.873 nan 8.270 nan 0.000 0.438 85 G N 1.322 110.114 108.800 -0.015 0.000 2.990 85 G HA2 0.325 4.281 3.960 -0.007 0.000 0.208 85 G HA3 0.325 4.281 3.960 -0.007 0.000 0.208 85 G C 0.552 175.451 174.900 -0.001 0.000 1.334 85 G CA -0.313 44.796 45.100 0.016 0.000 1.024 85 G HN 0.679 nan 8.290 nan 0.000 0.574 86 G N -1.170 107.641 108.800 0.019 0.000 2.511 86 G HA2 0.262 4.218 3.960 -0.007 0.000 0.217 86 G HA3 0.262 4.218 3.960 -0.007 0.000 0.217 86 G C 0.974 175.893 174.900 0.032 0.000 1.133 86 G CA 1.710 46.818 45.100 0.013 0.000 0.792 86 G HN 0.960 nan 8.290 nan 0.000 0.539 87 T N -3.772 110.823 114.554 0.068 0.000 2.938 87 T HA 0.630 4.976 4.350 -0.007 0.000 0.285 87 T C 1.022 175.803 174.700 0.134 0.000 1.028 87 T CA 0.082 62.241 62.100 0.098 0.000 1.005 87 T CB 1.939 70.878 68.868 0.118 0.000 1.157 87 T HN 0.198 nan 8.240 nan 0.000 0.550 88 A N -0.551 122.356 122.820 0.145 0.000 2.302 88 A HA 0.108 4.423 4.320 -0.007 0.000 0.219 88 A C 1.797 179.468 177.584 0.145 0.000 1.243 88 A CA 0.208 52.311 52.037 0.110 0.000 0.856 88 A CB -1.439 17.593 19.000 0.055 0.000 0.893 88 A HN 1.045 nan 8.150 nan 0.000 0.491 89 H N -0.710 118.454 119.070 0.158 0.000 2.352 89 H HA -0.234 4.319 4.556 -0.006 0.000 0.299 89 H C 1.742 177.142 175.328 0.119 0.000 1.097 89 H CA 2.178 58.333 56.048 0.177 0.000 1.311 89 H CB -0.238 29.603 29.762 0.132 0.000 1.377 89 H HN 0.613 nan 8.280 nan 0.000 0.504 90 F N 1.955 121.906 119.950 0.002 0.000 2.087 90 F HA -0.276 4.246 4.527 -0.008 0.000 0.299 90 F C 2.441 178.145 175.800 -0.160 0.000 1.100 90 F CA 2.225 60.181 58.000 -0.073 0.000 1.226 90 F CB -0.358 38.620 39.000 -0.035 0.000 0.983 90 F HN 0.158 nan 8.300 nan 0.000 0.479 91 E N -0.488 119.572 120.200 -0.234 0.000 2.058 91 E HA -0.233 4.113 4.350 -0.007 0.000 0.194 91 E C 1.973 178.258 176.600 -0.525 0.000 0.997 91 E CA 2.190 58.304 56.400 -0.477 0.000 0.801 91 E CB -0.527 28.801 29.700 -0.619 0.000 0.746 91 E HN 0.639 nan 8.360 nan 0.000 0.450 92 Y N -1.140 119.045 120.300 -0.193 0.000 2.365 92 Y HA -0.021 4.525 4.550 -0.008 0.000 0.293 92 Y C 2.122 177.914 175.900 -0.179 0.000 1.119 92 Y CA 0.419 58.421 58.100 -0.163 0.000 1.203 92 Y CB -0.487 37.881 38.460 -0.153 0.000 1.026 92 Y HN -0.074 nan 8.280 nan 0.000 0.549 93 V N 0.073 119.868 119.914 -0.199 0.000 2.223 93 V HA -0.306 3.810 4.120 -0.007 0.000 0.244 93 V C 2.570 178.622 176.094 -0.070 0.000 1.045 93 V CA 1.976 64.199 62.300 -0.128 0.000 1.000 93 V CB -1.423 30.249 31.823 -0.250 0.000 0.635 93 V HN 0.396 nan 8.190 nan 0.000 0.445 94 A N 0.320 122.976 122.820 -0.273 0.000 2.024 94 A HA -0.100 4.216 4.320 -0.007 0.000 0.220 94 A C 2.296 179.821 177.584 -0.099 0.000 1.164 94 A CA 2.056 53.958 52.037 -0.226 0.000 0.643 94 A CB -1.134 17.561 19.000 -0.509 0.000 0.806 94 A HN 0.575 nan 8.150 nan 0.000 0.451 95 G N -0.579 108.151 108.800 -0.116 0.000 2.454 95 G HA2 0.108 4.064 3.960 -0.007 0.000 0.214 95 G HA3 0.108 4.064 3.960 -0.007 0.000 0.214 95 G C 1.526 176.444 174.900 0.031 0.000 1.217 95 G CA 0.931 46.007 45.100 -0.041 0.000 0.799 95 G HN 0.732 nan 8.290 nan 0.000 0.538 96 G N 0.589 109.452 108.800 0.105 0.000 2.564 96 G HA2 0.143 4.099 3.960 -0.007 0.000 0.216 96 G HA3 0.143 4.099 3.960 -0.007 0.000 0.216 96 G C 1.633 176.561 174.900 0.046 0.000 1.124 96 G CA 1.527 46.704 45.100 0.129 0.000 0.764 96 G HN 0.685 nan 8.290 nan 0.000 0.550 97 A N 0.247 123.109 122.820 0.070 0.000 1.901 97 A HA 0.240 4.556 4.320 -0.007 0.000 0.210 97 A C 2.534 180.203 177.584 0.142 0.000 1.208 97 A CA 1.568 53.648 52.037 0.072 0.000 0.644 97 A CB -0.716 18.339 19.000 0.092 0.000 0.863 97 A HN 0.371 nan 8.150 nan 0.000 0.454 98 S N 0.569 116.363 115.700 0.156 0.000 2.359 98 S HA -0.241 4.224 4.470 -0.007 0.000 0.224 98 S C 1.757 176.323 174.600 -0.058 0.000 1.035 98 S CA 2.154 60.366 58.200 0.021 0.000 1.018 98 S CB -0.647 62.424 63.200 -0.214 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.273 118.949 118.700 -0.040 0.000 2.207 99 N HA 0.093 4.829 4.740 -0.007 0.000 0.182 99 N C 2.054 177.549 175.510 -0.026 0.000 1.020 99 N CA 0.718 53.742 53.050 -0.043 0.000 0.858 99 N CB -0.598 37.872 38.487 -0.028 0.000 0.991 99 N HN 0.488 nan 8.380 nan 0.000 0.427 100 G N 1.807 110.595 108.800 -0.020 0.000 2.514 100 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.217 100 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.217 100 G C 1.428 176.316 174.900 -0.019 0.000 1.198 100 G CA 0.718 45.796 45.100 -0.036 0.000 0.780 100 G HN 0.129 nan 8.290 nan 0.000 0.565 101 L N 0.707 121.937 121.223 0.012 0.000 2.012 101 L HA -0.118 4.217 4.340 -0.007 0.000 0.210 101 L C 3.469 180.350 176.870 0.018 0.000 1.073 101 L CA 1.194 56.055 54.840 0.035 0.000 0.748 101 L CB -0.489 41.644 42.059 0.122 0.000 0.891 101 L HN 0.334 nan 8.230 nan 0.000 0.431 102 A N -1.080 121.738 122.820 -0.003 0.000 1.933 102 A HA -0.244 4.071 4.320 -0.007 0.000 0.218 102 A C 2.533 180.103 177.584 -0.022 0.000 1.175 102 A CA 2.117 54.137 52.037 -0.028 0.000 0.628 102 A CB -0.672 18.285 19.000 -0.072 0.000 0.814 102 A HN 0.393 nan 8.150 nan 0.000 0.444 103 S N -0.660 115.027 115.700 -0.021 0.000 2.343 103 S HA -0.136 4.330 4.470 -0.007 0.000 0.219 103 S C 1.942 176.534 174.600 -0.012 0.000 1.033 103 S CA 1.599 59.788 58.200 -0.018 0.000 1.014 103 S CB -0.599 62.589 63.200 -0.019 0.000 0.915 103 S HN 0.319 nan 8.310 nan 0.000 0.435 104 V N 2.482 122.389 119.914 -0.011 0.000 2.278 104 V HA -0.290 3.826 4.120 -0.007 0.000 0.251 104 V C 2.845 178.938 176.094 -0.002 0.000 1.062 104 V CA 2.163 64.459 62.300 -0.007 0.000 1.038 104 V CB -1.458 30.359 31.823 -0.009 0.000 0.646 104 V HN 0.643 nan 8.190 nan 0.000 0.447 105 A N -0.875 121.945 122.820 -0.000 0.000 1.908 105 A HA -0.337 3.978 4.320 -0.007 0.000 0.218 105 A C 2.268 179.852 177.584 -0.000 0.000 1.181 105 A CA 2.288 54.327 52.037 0.002 0.000 0.627 105 A CB -0.594 18.409 19.000 0.004 0.000 0.818 105 A HN 0.666 nan 8.150 nan 0.000 0.445 106 Q N -0.675 119.122 119.800 -0.005 0.000 2.119 106 Q HA -0.211 4.125 4.340 -0.007 0.000 0.201 106 Q C 1.037 177.034 176.000 -0.004 0.000 0.972 106 Q CA 1.824 57.623 55.803 -0.007 0.000 0.847 106 Q CB -0.105 28.626 28.738 -0.012 0.000 0.903 106 Q HN 0.625 nan 8.270 nan 0.000 0.433 107 D N -0.123 120.275 120.400 -0.004 0.000 2.149 107 D HA -0.096 4.540 4.640 -0.007 0.000 0.206 107 D C 2.036 178.337 176.300 0.001 0.000 0.967 107 D CA 1.530 55.528 54.000 -0.002 0.000 0.848 107 D CB -0.300 40.498 40.800 -0.003 0.000 0.998 107 D HN 0.340 nan 8.370 nan 0.000 0.474 108 S N -0.448 115.254 115.700 0.004 0.000 2.489 108 S HA 0.138 4.603 4.470 -0.007 0.000 0.228 108 S C 1.930 176.535 174.600 0.009 0.000 0.995 108 S CA 1.095 59.300 58.200 0.008 0.000 0.934 108 S CB -0.103 63.105 63.200 0.014 0.000 0.771 108 S HN 0.340 nan 8.310 nan 0.000 0.522 109 G N 0.407 109.211 108.800 0.006 0.000 2.189 109 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.267 109 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.267 109 G C 0.148 175.054 174.900 0.010 0.000 0.975 109 G CA 0.370 45.474 45.100 0.006 0.000 0.644 109 G HN 0.816 nan 8.290 nan 0.000 0.537 110 V N 2.174 122.097 119.914 0.015 0.000 2.530 110 V HA 0.399 4.515 4.120 -0.007 0.000 0.282 110 V C -1.467 174.637 176.094 0.016 0.000 1.048 110 V CA -1.358 60.955 62.300 0.021 0.000 0.997 110 V CB 1.284 33.126 31.823 0.032 0.000 0.987 110 V HN 0.108 nan 8.190 nan 0.000 0.477 111 P HA 0.190 nan 4.420 nan 0.000 0.271 111 P C -0.804 176.503 177.300 0.011 0.000 1.220 111 P CA 0.056 63.164 63.100 0.012 0.000 0.768 111 P CB 0.590 32.297 31.700 0.012 0.000 0.848 112 V N 3.088 123.011 119.914 0.014 0.000 2.448 112 V HA 0.593 4.709 4.120 -0.007 0.000 0.295 112 V C 0.249 176.365 176.094 0.038 0.000 1.025 112 V CA -0.899 61.411 62.300 0.016 0.000 0.859 112 V CB 1.492 33.328 31.823 0.021 0.000 0.988 112 V HN 0.599 nan 8.190 nan 0.000 0.431 113 A N 4.469 127.304 122.820 0.024 0.000 2.289 113 A HA 0.657 4.973 4.320 -0.007 0.000 0.298 113 A C -0.665 176.961 177.584 0.071 0.000 1.208 113 A CA -0.278 51.784 52.037 0.041 0.000 0.845 113 A CB 0.108 19.109 19.000 0.002 0.000 1.125 113 A HN 0.786 nan 8.150 nan 0.000 0.517 114 F N 3.738 123.667 119.950 -0.036 0.000 2.499 114 F HA 0.477 5.000 4.527 -0.007 0.000 0.353 114 F C 1.047 176.827 175.800 -0.034 0.000 1.196 114 F CA -0.382 57.596 58.000 -0.037 0.000 1.244 114 F CB 0.329 39.310 39.000 -0.031 0.000 1.577 114 F HN 0.509 nan 8.300 nan 0.000 0.614 115 G N 4.998 113.610 108.800 -0.314 0.000 4.198 115 G HA2 0.439 4.394 3.960 -0.007 0.000 0.282 115 G HA3 0.439 4.394 3.960 -0.007 0.000 0.282 115 G C -1.098 173.545 174.900 -0.427 0.000 1.262 115 G CA -0.289 44.645 45.100 -0.277 0.000 1.473 115 G HN 0.339 nan 8.290 nan 0.000 0.624 116 V N 1.599 121.032 119.914 -0.801 0.000 2.357 116 V HA 0.374 4.490 4.120 -0.007 0.000 0.284 116 V C 0.380 176.272 176.094 -0.338 0.000 1.018 116 V CA -0.977 60.933 62.300 -0.651 0.000 0.841 116 V CB 1.486 32.761 31.823 -0.913 0.000 0.991 116 V HN 0.273 nan 8.190 nan 0.000 0.437 117 L N 4.773 125.902 121.223 -0.155 0.000 2.416 117 L HA 0.431 4.767 4.340 -0.007 0.000 0.272 117 L C 0.476 177.360 176.870 0.022 0.000 1.161 117 L CA 0.209 55.027 54.840 -0.036 0.000 0.845 117 L CB 1.189 43.238 42.059 -0.017 0.000 1.119 117 L HN 0.841 nan 8.230 nan 0.000 0.464 118 T N -1.464 113.152 114.554 0.103 0.000 3.209 118 T HA 0.347 4.693 4.350 -0.007 0.000 0.366 118 T C -0.066 174.777 174.700 0.239 0.000 1.293 118 T CA -0.836 61.392 62.100 0.214 0.000 1.417 118 T CB 0.665 69.663 68.868 0.217 0.000 1.013 118 T HN 0.663 nan 8.240 nan 0.000 0.572 119 T N -0.790 113.872 114.554 0.179 0.000 2.937 119 T HA 0.578 4.923 4.350 -0.007 0.000 0.283 119 T C 0.572 175.240 174.700 -0.053 0.000 1.012 119 T CA -0.837 61.300 62.100 0.061 0.000 0.997 119 T CB 1.869 70.756 68.868 0.032 0.000 1.136 119 T HN 0.140 nan 8.240 nan 0.000 0.551 120 E N 0.304 120.446 120.200 -0.096 0.000 2.307 120 E HA 0.168 4.514 4.350 -0.007 0.000 0.195 120 E C 0.865 177.396 176.600 -0.114 0.000 0.975 120 E CA 0.397 56.696 56.400 -0.169 0.000 0.878 120 E CB 0.322 29.940 29.700 -0.136 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.712 114.951 115.700 -0.062 0.000 2.627 121 S HA 0.387 4.853 4.470 -0.007 0.000 0.283 121 S C 0.789 175.376 174.600 -0.022 0.000 1.127 121 S CA -0.705 57.469 58.200 -0.044 0.000 0.863 121 S CB 1.056 64.234 63.200 -0.037 0.000 1.121 121 S HN -0.149 nan 8.310 nan 0.000 0.479 122 I N 1.195 121.751 120.570 -0.022 0.000 2.286 122 I HA -0.071 4.094 4.170 -0.007 0.000 0.248 122 I C 2.670 178.789 176.117 0.004 0.000 1.115 122 I CA 1.784 63.077 61.300 -0.013 0.000 1.392 122 I CB -0.866 37.111 38.000 -0.037 0.000 1.065 122 I HN 0.958 nan 8.210 nan 0.000 0.418 123 E N 1.213 121.411 120.200 -0.003 0.000 2.065 123 E HA -0.310 4.036 4.350 -0.007 0.000 0.201 123 E C 2.157 178.765 176.600 0.014 0.000 1.016 123 E CA 2.024 58.427 56.400 0.006 0.000 0.818 123 E CB -0.322 29.376 29.700 -0.003 0.000 0.749 123 E HN 0.573 nan 8.360 nan 0.000 0.453 124 Q N -0.435 119.370 119.800 0.007 0.000 2.084 124 Q HA -0.110 4.225 4.340 -0.007 0.000 0.202 124 Q C 2.292 178.305 176.000 0.023 0.000 0.978 124 Q CA 1.415 57.225 55.803 0.012 0.000 0.844 124 Q CB -0.278 28.463 28.738 0.005 0.000 0.898 124 Q HN 0.455 nan 8.270 nan 0.000 0.426 125 A N 1.302 124.139 122.820 0.027 0.000 1.908 125 A HA -0.193 4.123 4.320 -0.007 0.000 0.218 125 A C 2.015 179.629 177.584 0.050 0.000 1.181 125 A CA 1.284 53.344 52.037 0.038 0.000 0.627 125 A CB -0.646 18.380 19.000 0.044 0.000 0.818 125 A HN 0.304 nan 8.150 nan 0.000 0.445 126 I N -0.084 120.523 120.570 0.063 0.000 2.361 126 I HA -0.228 3.938 4.170 -0.007 0.000 0.251 126 I C 2.130 178.276 176.117 0.049 0.000 1.133 126 I CA 1.542 62.889 61.300 0.077 0.000 1.413 126 I CB -1.529 36.526 38.000 0.092 0.000 1.073 126 I HN 0.478 nan 8.210 nan 0.000 0.424 127 E N 0.776 120.998 120.200 0.035 0.000 2.204 127 E HA -0.139 4.207 4.350 -0.007 0.000 0.194 127 E C 1.913 178.525 176.600 0.021 0.000 0.989 127 E CA 0.710 57.125 56.400 0.025 0.000 0.824 127 E CB 0.049 29.761 29.700 0.020 0.000 0.756 127 E HN 0.470 nan 8.360 nan 0.000 0.477 128 R N -0.533 119.980 120.500 0.021 0.000 2.362 128 R HA 0.231 4.567 4.340 -0.007 0.000 0.227 128 R C 0.805 177.110 176.300 0.009 0.000 0.905 128 R CA 0.201 56.310 56.100 0.015 0.000 1.067 128 R CB 0.888 31.197 30.300 0.016 0.000 1.078 128 R HN -0.079 nan 8.270 nan 0.000 0.516 129 A N 0.585 123.413 122.820 0.014 0.000 2.684 129 A HA 0.453 4.769 4.320 -0.007 0.000 0.288 129 A C 0.750 178.335 177.584 0.001 0.000 1.337 129 A CA 0.196 52.237 52.037 0.007 0.000 0.946 129 A CB 0.080 19.093 19.000 0.021 0.000 1.093 129 A HN 0.293 nan 8.150 nan 0.000 0.543 130 G N -0.661 108.140 108.800 0.002 0.000 2.245 130 G HA2 -0.011 3.944 3.960 -0.007 0.000 0.130 130 G HA3 -0.011 3.944 3.960 -0.007 0.000 0.130 130 G C 0.237 175.140 174.900 0.004 0.000 1.040 130 G CA 0.567 45.666 45.100 -0.001 0.000 0.713 130 G HN 1.357 nan 8.290 nan 0.000 0.488 131 T N -3.171 111.388 114.554 0.009 0.000 2.442 131 T HA 0.507 4.853 4.350 -0.007 0.000 0.196 131 T C 1.576 176.282 174.700 0.010 0.000 0.744 131 T CA 0.653 62.760 62.100 0.012 0.000 1.320 131 T CB 0.388 69.267 68.868 0.018 0.000 1.899 131 T HN 0.061 nan 8.240 nan 0.000 0.464 132 K N 1.419 121.826 120.400 0.012 0.000 2.077 132 K HA -0.054 4.262 4.320 -0.007 0.000 0.213 132 K C 1.825 178.430 176.600 0.009 0.000 1.051 132 K CA 1.798 58.090 56.287 0.010 0.000 0.929 132 K CB -0.595 31.912 32.500 0.011 0.000 0.715 132 K HN 0.596 nan 8.250 nan 0.000 0.451 133 A N 1.079 123.905 122.820 0.010 0.000 2.640 133 A HA 0.423 4.738 4.320 -0.007 0.000 0.282 133 A C 0.685 178.274 177.584 0.008 0.000 1.357 133 A CA 0.328 52.371 52.037 0.010 0.000 0.946 133 A CB -0.658 18.350 19.000 0.012 0.000 1.065 133 A HN 0.434 nan 8.150 nan 0.000 0.541 134 G N 0.394 109.197 108.800 0.006 0.000 2.601 134 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.252 134 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.252 134 G C -0.241 174.659 174.900 0.001 0.000 1.294 134 G CA 0.027 45.129 45.100 0.003 0.000 0.912 134 G HN 0.811 nan 8.290 nan 0.000 0.574 135 N N 0.434 119.131 118.700 -0.004 0.000 2.617 135 N HA 0.271 5.006 4.740 -0.007 0.000 0.263 135 N C 1.108 176.609 175.510 -0.015 0.000 1.074 135 N CA -0.498 52.546 53.050 -0.010 0.000 0.841 135 N CB 1.175 39.654 38.487 -0.013 0.000 1.221 135 N HN 0.559 nan 8.380 nan 0.000 0.529 136 K N 1.154 121.544 120.400 -0.017 0.000 2.281 136 K HA -0.087 4.229 4.320 -0.007 0.000 0.203 136 K C 1.479 178.054 176.600 -0.042 0.000 1.046 136 K CA 1.090 57.362 56.287 -0.024 0.000 0.938 136 K CB 0.086 32.569 32.500 -0.028 0.000 0.737 136 K HN 0.614 nan 8.250 nan 0.000 0.458 137 G N 1.153 109.925 108.800 -0.047 0.000 2.484 137 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.215 137 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.215 137 G C 1.608 176.480 174.900 -0.048 0.000 1.219 137 G CA 1.076 46.140 45.100 -0.060 0.000 0.791 137 G HN 0.361 nan 8.290 nan 0.000 0.550 138 A N 0.501 123.301 122.820 -0.035 0.000 1.940 138 A HA -0.072 4.243 4.320 -0.007 0.000 0.219 138 A C 2.178 179.750 177.584 -0.021 0.000 1.176 138 A CA 2.158 54.179 52.037 -0.026 0.000 0.631 138 A CB -0.482 18.507 19.000 -0.019 0.000 0.814 138 A HN 0.552 nan 8.150 nan 0.000 0.446 139 E N -0.112 120.078 120.200 -0.017 0.000 2.047 139 E HA -0.114 4.231 4.350 -0.007 0.000 0.191 139 E C 2.134 178.729 176.600 -0.009 0.000 0.987 139 E CA 1.032 57.426 56.400 -0.009 0.000 0.799 139 E CB -0.272 29.427 29.700 -0.002 0.000 0.752 139 E HN 0.526 nan 8.360 nan 0.000 0.449 140 A N 1.244 124.052 122.820 -0.019 0.000 1.933 140 A HA -0.082 4.234 4.320 -0.007 0.000 0.218 140 A C 2.395 179.965 177.584 -0.023 0.000 1.175 140 A CA 1.742 53.767 52.037 -0.019 0.000 0.628 140 A CB -0.746 18.226 19.000 -0.047 0.000 0.814 140 A HN 0.427 nan 8.150 nan 0.000 0.444 141 A N -0.532 122.269 122.820 -0.032 0.000 1.883 141 A HA -0.048 4.267 4.320 -0.007 0.000 0.217 141 A C 2.036 179.610 177.584 -0.018 0.000 1.186 141 A CA 1.791 53.809 52.037 -0.031 0.000 0.624 141 A CB -0.578 18.401 19.000 -0.035 0.000 0.822 141 A HN 0.396 nan 8.150 nan 0.000 0.444 142 L N 0.412 121.628 121.223 -0.012 0.000 2.017 142 L HA -0.142 4.193 4.340 -0.007 0.000 0.208 142 L C 3.024 179.893 176.870 -0.002 0.000 1.073 142 L CA 2.625 57.461 54.840 -0.006 0.000 0.745 142 L CB -1.381 40.675 42.059 -0.004 0.000 0.894 142 L HN 0.663 nan 8.230 nan 0.000 0.432 143 T N -3.441 111.114 114.554 0.001 0.000 2.849 143 T HA -0.162 4.184 4.350 -0.007 0.000 0.270 143 T C 1.884 176.587 174.700 0.006 0.000 1.066 143 T CA 1.027 63.131 62.100 0.006 0.000 1.130 143 T CB -0.549 68.327 68.868 0.014 0.000 0.864 143 T HN 0.263 nan 8.240 nan 0.000 0.481 144 A N 2.178 124.998 122.820 0.001 0.000 1.845 144 A HA 0.130 4.446 4.320 -0.007 0.000 0.215 144 A C 2.441 180.026 177.584 0.002 0.000 1.195 144 A CA 1.501 53.538 52.037 -0.001 0.000 0.616 144 A CB -1.016 17.977 19.000 -0.011 0.000 0.832 144 A HN 0.516 nan 8.150 nan 0.000 0.443 145 L N -0.817 120.406 121.223 0.000 0.000 1.971 145 L HA -0.282 4.054 4.340 -0.007 0.000 0.215 145 L C 2.733 179.605 176.870 0.004 0.000 1.072 145 L CA 2.177 57.018 54.840 0.003 0.000 0.758 145 L CB -0.774 41.286 42.059 0.001 0.000 0.889 145 L HN 0.620 nan 8.230 nan 0.000 0.433 146 E N -0.226 119.976 120.200 0.003 0.000 2.114 146 E HA -0.290 4.056 4.350 -0.007 0.000 0.199 146 E C 2.359 178.961 176.600 0.004 0.000 1.008 146 E CA 1.543 57.945 56.400 0.004 0.000 0.810 146 E CB 0.040 29.742 29.700 0.003 0.000 0.739 146 E HN 0.290 nan 8.360 nan 0.000 0.456 147 M N 0.372 119.976 119.600 0.005 0.000 2.080 147 M HA -0.183 4.293 4.480 -0.007 0.000 0.260 147 M C 2.368 178.672 176.300 0.007 0.000 1.068 147 M CA 1.305 56.609 55.300 0.006 0.000 1.109 147 M CB -0.898 31.706 32.600 0.007 0.000 1.342 147 M HN 0.263 nan 8.290 nan 0.000 0.405 148 I N 0.615 121.190 120.570 0.008 0.000 2.113 148 I HA -0.402 3.764 4.170 -0.007 0.000 0.242 148 I C 2.011 178.132 176.117 0.007 0.000 1.064 148 I CA 1.520 62.826 61.300 0.010 0.000 1.320 148 I CB -0.692 37.315 38.000 0.012 0.000 1.028 148 I HN 0.341 nan 8.210 nan 0.000 0.406 149 N N 0.385 119.089 118.700 0.006 0.000 2.142 149 N HA -0.113 4.623 4.740 -0.007 0.000 0.186 149 N C 1.861 177.373 175.510 0.003 0.000 1.023 149 N CA 1.074 54.127 53.050 0.004 0.000 0.852 149 N CB -0.689 37.800 38.487 0.004 0.000 0.998 149 N HN 0.155 nan 8.380 nan 0.000 0.424 150 V N 1.597 121.513 119.914 0.003 0.000 2.324 150 V HA -0.214 3.902 4.120 -0.007 0.000 0.250 150 V C 2.333 178.428 176.094 0.002 0.000 1.060 150 V CA 1.359 63.660 62.300 0.003 0.000 1.042 150 V CB -0.576 31.249 31.823 0.003 0.000 0.650 150 V HN 0.243 nan 8.190 nan 0.000 0.450 151 L N -0.375 120.850 121.223 0.003 0.000 1.973 151 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 151 L C 2.609 179.481 176.870 0.003 0.000 1.073 151 L CA 2.106 56.948 54.840 0.003 0.000 0.746 151 L CB -0.717 41.345 42.059 0.005 0.000 0.891 151 L HN 0.262 nan 8.230 nan 0.000 0.433 152 K N 0.627 121.029 120.400 0.003 0.000 2.207 152 K HA -0.238 4.078 4.320 -0.007 0.000 0.208 152 K C 1.370 177.971 176.600 0.002 0.000 1.046 152 K CA 1.582 57.871 56.287 0.003 0.000 0.929 152 K CB -0.141 32.361 32.500 0.003 0.000 0.720 152 K HN 0.335 nan 8.250 nan 0.000 0.463 153 A N 1.191 124.012 122.820 0.002 0.000 2.324 153 A HA 0.245 4.561 4.320 -0.007 0.000 0.240 153 A C 0.104 177.689 177.584 0.000 0.000 1.347 153 A CA -0.011 52.026 52.037 0.001 0.000 1.036 153 A CB -0.824 18.177 19.000 0.001 0.000 0.917 153 A HN 0.387 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494