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_k 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 5.008 123.708 118.700 -0.001 0.000 2.509 2 N HA 0.820 5.560 4.740 0.000 0.000 0.287 2 N C -1.353 174.156 175.510 -0.001 0.000 1.121 2 N CA -0.688 52.361 53.050 -0.001 0.000 0.977 2 N CB 1.636 40.123 38.487 -0.001 0.000 1.167 2 N HN 0.639 nan 8.380 nan 0.000 0.476 3 I N 0.906 121.476 120.570 -0.000 0.000 2.730 3 I HA 0.362 4.532 4.170 0.000 0.000 0.298 3 I C -0.720 175.396 176.117 -0.000 0.000 1.089 3 I CA -0.994 60.306 61.300 -0.000 0.000 1.041 3 I CB 2.219 40.219 38.000 -0.000 0.000 1.235 3 I HN 0.511 nan 8.210 nan 0.000 0.423 4 I N 5.206 125.776 120.570 -0.000 0.000 2.382 4 I HA 0.344 4.514 4.170 0.000 0.000 0.285 4 I C -0.635 175.482 176.117 0.000 0.000 1.007 4 I CA -0.685 60.615 61.300 0.000 0.000 1.142 4 I CB 1.103 39.103 38.000 0.000 0.000 1.289 4 I HN 0.374 nan 8.210 nan 0.000 0.453 5 K N 5.642 126.042 120.400 0.000 0.000 2.307 5 K HA 0.751 5.071 4.320 0.000 0.000 0.263 5 K C -0.478 176.122 176.600 0.001 0.000 0.973 5 K CA -0.509 55.779 56.287 0.001 0.000 0.846 5 K CB 2.831 35.332 32.500 0.001 0.000 1.100 5 K HN 0.630 nan 8.250 nan 0.000 0.438 6 A N 2.867 125.688 122.820 0.001 0.000 2.256 6 A HA 0.349 4.669 4.320 0.000 0.000 0.318 6 A C -0.337 177.248 177.584 0.002 0.000 1.103 6 A CA -0.685 51.353 52.037 0.002 0.000 0.860 6 A CB 0.652 19.654 19.000 0.002 0.000 1.182 6 A HN 0.871 nan 8.150 nan 0.000 0.501 7 N N -0.685 118.016 118.700 0.002 0.000 2.404 7 N HA 0.362 5.102 4.740 0.000 0.000 0.297 7 N C 0.673 176.184 175.510 0.002 0.000 1.163 7 N CA -0.075 52.976 53.050 0.002 0.000 0.864 7 N CB 1.930 40.418 38.487 0.001 0.000 1.247 7 N HN 0.480 nan 8.380 nan 0.000 0.510 8 V N -0.629 119.286 119.914 0.001 0.000 3.235 8 V HA 0.350 4.470 4.120 0.000 0.000 0.259 8 V C 0.892 176.986 176.094 0.001 0.000 1.133 8 V CA 0.211 62.512 62.300 0.001 0.000 1.128 8 V CB -0.771 31.052 31.823 0.000 0.000 0.757 8 V HN 0.585 nan 8.190 nan 0.000 0.469 9 A N 0.676 123.497 122.820 0.002 0.000 2.409 9 A HA 0.784 5.105 4.320 0.000 0.000 0.262 9 A C 0.398 177.984 177.584 0.003 0.000 1.113 9 A CA 0.461 52.499 52.037 0.002 0.000 0.790 9 A CB 0.070 19.071 19.000 0.002 0.000 1.046 9 A HN 1.759 nan 8.150 nan 0.000 0.496 10 A N 4.579 127.402 122.820 0.004 0.000 2.770 10 A HA 0.575 4.895 4.320 0.000 0.000 0.295 10 A C -2.179 175.409 177.584 0.007 0.000 1.256 10 A CA -0.481 51.559 52.037 0.005 0.000 0.870 10 A CB 0.597 19.601 19.000 0.007 0.000 1.451 10 A HN 0.506 nan 8.150 nan 0.000 0.505 11 P HA -0.031 nan 4.420 nan 0.000 0.218 11 P C 0.290 177.594 177.300 0.008 0.000 1.152 11 P CA 1.088 64.192 63.100 0.006 0.000 0.826 11 P CB 0.256 31.959 31.700 0.005 0.000 0.790 12 D N 0.095 120.499 120.400 0.006 0.000 2.338 12 D HA 0.162 4.802 4.640 0.000 0.000 0.239 12 D C 0.825 177.130 176.300 0.008 0.000 1.095 12 D CA 0.264 54.267 54.000 0.005 0.000 0.888 12 D CB -0.194 40.607 40.800 0.002 0.000 0.899 12 D HN 0.169 nan 8.370 nan 0.000 0.525 13 A N 0.276 123.104 122.820 0.014 0.000 2.293 13 A HA 0.727 5.047 4.320 0.000 0.000 0.302 13 A C 0.590 178.196 177.584 0.036 0.000 1.119 13 A CA -0.495 51.556 52.037 0.023 0.000 0.823 13 A CB 0.617 19.632 19.000 0.024 0.000 1.097 13 A HN 0.200 nan 8.150 nan 0.000 0.491 14 R N 0.875 121.409 120.500 0.056 0.000 2.409 14 R HA 0.639 4.979 4.340 0.000 0.000 0.313 14 R C -1.279 175.142 176.300 0.201 0.000 0.953 14 R CA -0.422 55.741 56.100 0.106 0.000 0.849 14 R CB 0.799 31.133 30.300 0.057 0.000 1.171 14 R HN 0.954 nan 8.270 nan 0.000 0.458 15 V N 1.189 121.205 119.914 0.171 0.000 2.680 15 V HA 0.878 4.998 4.120 0.000 0.000 0.309 15 V C 0.132 176.204 176.094 -0.035 0.000 1.052 15 V CA -0.963 61.389 62.300 0.088 0.000 0.908 15 V CB 1.968 33.801 31.823 0.016 0.000 1.001 15 V HN 1.122 nan 8.190 nan 0.000 0.431 16 A N 5.280 127.947 122.820 -0.256 0.000 2.318 16 A HA 0.877 5.197 4.320 0.000 0.000 0.324 16 A C -0.753 176.655 177.584 -0.294 0.000 1.170 16 A CA -0.504 51.240 52.037 -0.487 0.000 0.810 16 A CB 0.609 18.979 19.000 -1.050 0.000 1.198 16 A HN 0.757 nan 8.150 nan 0.000 0.484 17 I N 2.406 122.819 120.570 -0.261 0.000 2.354 17 I HA 0.335 4.506 4.170 0.000 0.000 0.292 17 I C 0.204 176.155 176.117 -0.278 0.000 0.989 17 I CA -0.330 60.826 61.300 -0.240 0.000 1.188 17 I CB 2.167 40.031 38.000 -0.227 0.000 1.342 17 I HN 0.716 nan 8.210 nan 0.000 0.457 18 T N 5.036 119.440 114.554 -0.250 0.000 2.758 18 T HA 0.649 5.000 4.350 0.000 0.000 0.285 18 T C -0.347 174.186 174.700 -0.278 0.000 0.981 18 T CA -0.577 61.376 62.100 -0.244 0.000 0.965 18 T CB 1.251 70.018 68.868 -0.168 0.000 0.927 18 T HN 0.292 nan 8.240 nan 0.000 0.448 19 I N 2.357 122.695 120.570 -0.386 0.000 2.530 19 I HA 0.559 4.729 4.170 0.000 0.000 0.297 19 I C 0.391 176.414 176.117 -0.156 0.000 1.011 19 I CA -1.368 59.694 61.300 -0.397 0.000 1.107 19 I CB 1.944 39.434 38.000 -0.850 0.000 1.285 19 I HN 0.868 nan 8.210 nan 0.000 0.436 20 A N 6.154 128.960 122.820 -0.023 0.000 2.362 20 A HA 0.309 4.629 4.320 0.000 0.000 0.276 20 A C 1.214 178.985 177.584 0.312 0.000 1.153 20 A CA -0.516 51.607 52.037 0.145 0.000 0.813 20 A CB 0.309 19.380 19.000 0.119 0.000 1.081 20 A HN 0.926 nan 8.150 nan 0.000 0.507 21 R N 2.555 123.313 120.500 0.430 0.000 2.153 21 R HA 0.005 4.345 4.340 0.000 0.000 0.218 21 R C 0.150 176.671 176.300 0.368 0.000 1.072 21 R CA 0.233 56.605 56.100 0.454 0.000 0.990 21 R CB -0.189 30.280 30.300 0.283 0.000 0.889 21 R HN 0.465 nan 8.270 nan 0.000 0.452 22 F N 3.818 123.862 119.950 0.155 0.000 2.602 22 F HA 0.037 4.564 4.527 0.001 0.000 0.385 22 F C 0.136 176.015 175.800 0.131 0.000 1.063 22 F CA 0.078 58.151 58.000 0.122 0.000 1.233 22 F CB -0.106 38.962 39.000 0.112 0.000 1.067 22 F HN 0.299 nan 8.300 nan 0.000 0.564 23 N N 2.555 121.602 118.700 0.578 0.000 2.829 23 N HA -0.282 4.458 4.740 0.000 0.000 0.250 23 N C 1.427 177.095 175.510 0.264 0.000 1.090 23 N CA 1.204 54.410 53.050 0.260 0.000 0.781 23 N CB -1.315 37.183 38.487 0.018 0.000 1.124 23 N HN 0.857 nan 8.380 nan 0.000 0.559 24 Q N -0.698 119.281 119.800 0.299 0.000 2.197 24 Q HA -0.165 4.175 4.340 0.000 0.000 0.207 24 Q C 1.804 177.944 176.000 0.234 0.000 0.984 24 Q CA 1.593 57.562 55.803 0.277 0.000 0.869 24 Q CB -0.555 28.332 28.738 0.249 0.000 0.906 24 Q HN 0.459 nan 8.270 nan 0.000 0.426 25 F N 0.921 120.936 119.950 0.108 0.000 2.141 25 F HA -0.236 4.291 4.527 0.000 0.000 0.300 25 F C 1.611 177.451 175.800 0.065 0.000 1.079 25 F CA 1.752 59.798 58.000 0.076 0.000 1.264 25 F CB 0.008 39.047 39.000 0.065 0.000 1.011 25 F HN 0.124 nan 8.300 nan 0.000 0.487 26 I N -0.645 120.103 120.570 0.295 0.000 2.556 26 I HA -0.178 3.993 4.170 0.000 0.000 0.251 26 I C 1.871 178.034 176.117 0.076 0.000 1.105 26 I CA 0.425 61.829 61.300 0.174 0.000 1.436 26 I CB -0.434 37.674 38.000 0.181 0.000 1.139 26 I HN -0.013 nan 8.210 nan 0.000 0.438 27 N N 1.062 119.825 118.700 0.105 0.000 2.272 27 N HA -0.187 4.553 4.740 0.000 0.000 0.185 27 N C 1.258 176.807 175.510 0.066 0.000 1.014 27 N CA 1.209 54.302 53.050 0.071 0.000 0.870 27 N CB -0.392 38.162 38.487 0.111 0.000 0.975 27 N HN 0.325 nan 8.380 nan 0.000 0.433 28 D N 0.143 120.601 120.400 0.096 0.000 2.092 28 D HA -0.104 4.536 4.640 0.000 0.000 0.193 28 D C 1.874 178.181 176.300 0.012 0.000 0.994 28 D CA 0.903 54.955 54.000 0.087 0.000 0.828 28 D CB -0.383 40.439 40.800 0.036 0.000 0.963 28 D HN 0.093 nan 8.370 nan 0.000 0.450 29 S N -0.304 115.376 115.700 -0.033 0.000 2.382 29 S HA -0.119 4.351 4.470 0.000 0.000 0.228 29 S C 1.919 176.502 174.600 -0.029 0.000 1.027 29 S CA 0.338 58.514 58.200 -0.039 0.000 0.991 29 S CB -0.239 62.928 63.200 -0.054 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.324 122.532 121.223 -0.026 0.000 2.013 30 L HA -0.062 4.279 4.340 0.000 0.000 0.212 30 L C 2.215 179.049 176.870 -0.060 0.000 1.073 30 L CA 1.500 56.314 54.840 -0.044 0.000 0.753 30 L CB -1.079 40.949 42.059 -0.052 0.000 0.890 30 L HN 0.368 nan 8.230 nan 0.000 0.432 31 L N -0.412 120.774 121.223 -0.063 0.000 1.948 31 L HA -0.226 4.114 4.340 0.000 0.000 0.212 31 L C 2.203 179.044 176.870 -0.047 0.000 1.074 31 L CA 1.931 56.724 54.840 -0.079 0.000 0.753 31 L CB -1.282 40.733 42.059 -0.072 0.000 0.888 31 L HN 0.307 nan 8.230 nan 0.000 0.432 32 D N -0.175 120.211 120.400 -0.022 0.000 2.242 32 D HA -0.248 4.392 4.640 0.000 0.000 0.190 32 D C 2.044 178.331 176.300 -0.022 0.000 1.012 32 D CA 1.698 55.689 54.000 -0.016 0.000 0.875 32 D CB -0.859 39.933 40.800 -0.013 0.000 0.922 32 D HN 0.572 nan 8.370 nan 0.000 0.448 33 G N 0.582 109.365 108.800 -0.027 0.000 2.459 33 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 33 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 33 G C 1.748 176.629 174.900 -0.030 0.000 1.183 33 G CA 1.897 46.981 45.100 -0.026 0.000 0.776 33 G HN 0.471 nan 8.290 nan 0.000 0.552 34 A N 0.117 122.911 122.820 -0.043 0.000 1.858 34 A HA 0.032 4.352 4.320 0.000 0.000 0.216 34 A C 2.656 180.215 177.584 -0.042 0.000 1.190 34 A CA 2.299 54.306 52.037 -0.050 0.000 0.617 34 A CB -0.841 18.115 19.000 -0.074 0.000 0.827 34 A HN 0.366 nan 8.150 nan 0.000 0.443 35 V N 0.753 120.642 119.914 -0.042 0.000 2.255 35 V HA -0.340 3.780 4.120 0.000 0.000 0.247 35 V C 2.327 178.410 176.094 -0.019 0.000 1.051 35 V CA 2.677 64.959 62.300 -0.030 0.000 1.018 35 V CB -1.224 30.586 31.823 -0.022 0.000 0.641 35 V HN 0.779 nan 8.190 nan 0.000 0.445 36 D N 0.436 120.827 120.400 -0.016 0.000 2.103 36 D HA -0.235 4.405 4.640 0.000 0.000 0.190 36 D C 2.089 178.382 176.300 -0.011 0.000 0.997 36 D CA 1.967 55.961 54.000 -0.011 0.000 0.833 36 D CB -0.289 40.505 40.800 -0.010 0.000 0.961 36 D HN 0.390 nan 8.370 nan 0.000 0.447 37 A N 0.401 123.212 122.820 -0.015 0.000 1.870 37 A HA -0.244 4.076 4.320 0.000 0.000 0.219 37 A C 2.465 180.043 177.584 -0.011 0.000 1.224 37 A CA 2.054 54.084 52.037 -0.013 0.000 0.650 37 A CB -1.338 17.652 19.000 -0.017 0.000 0.836 37 A HN 0.438 nan 8.150 nan 0.000 0.454 38 L N -0.717 120.497 121.223 -0.015 0.000 1.976 38 L HA -0.301 4.039 4.340 0.000 0.000 0.223 38 L C 3.140 180.007 176.870 -0.005 0.000 1.081 38 L CA 2.621 57.454 54.840 -0.011 0.000 0.784 38 L CB -1.252 40.797 42.059 -0.016 0.000 0.896 38 L HN 0.780 nan 8.230 nan 0.000 0.438 39 T N -1.973 112.578 114.554 -0.004 0.000 2.590 39 T HA -0.285 4.066 4.350 0.000 0.000 0.257 39 T C 1.933 176.633 174.700 -0.001 0.000 1.080 39 T CA 1.302 63.401 62.100 -0.001 0.000 1.180 39 T CB -0.551 68.317 68.868 0.000 0.000 0.865 39 T HN 0.265 nan 8.240 nan 0.000 0.403 40 R N 0.425 120.924 120.500 -0.002 0.000 2.103 40 R HA -0.089 4.251 4.340 0.000 0.000 0.242 40 R C 2.327 178.627 176.300 -0.001 0.000 1.142 40 R CA 1.854 57.953 56.100 -0.001 0.000 0.960 40 R CB -0.324 29.975 30.300 -0.002 0.000 0.858 40 R HN 0.467 nan 8.270 nan 0.000 0.439 41 I N -0.554 120.015 120.570 -0.002 0.000 2.512 41 I HA 0.041 4.211 4.170 0.000 0.000 0.247 41 I C 2.263 178.380 176.117 -0.001 0.000 1.094 41 I CA 1.389 62.688 61.300 -0.002 0.000 1.427 41 I CB -1.260 36.739 38.000 -0.003 0.000 1.149 41 I HN 0.379 nan 8.210 nan 0.000 0.438 42 G N -0.410 108.389 108.800 -0.001 0.000 2.985 42 G HA2 -0.057 3.903 3.960 0.000 0.000 0.209 42 G HA3 -0.057 3.903 3.960 0.000 0.000 0.209 42 G C 0.807 175.708 174.900 0.002 0.000 1.165 42 G CA 0.088 45.189 45.100 0.000 0.000 0.776 42 G HN 0.363 nan 8.290 nan 0.000 0.541 43 Q N -1.491 118.310 119.800 0.002 0.000 2.481 43 Q HA -0.167 4.173 4.340 0.000 0.000 0.258 43 Q C 0.414 176.416 176.000 0.005 0.000 0.961 43 Q CA 0.393 56.198 55.803 0.003 0.000 1.121 43 Q CB -2.177 26.563 28.738 0.003 0.000 1.503 43 Q HN 0.278 nan 8.270 nan 0.000 0.544 44 V N 1.324 121.241 119.914 0.005 0.000 2.521 44 V HA 0.082 4.202 4.120 0.000 0.000 0.286 44 V C 0.890 176.989 176.094 0.010 0.000 1.034 44 V CA -0.128 62.177 62.300 0.009 0.000 1.045 44 V CB 1.172 33.001 31.823 0.010 0.000 0.974 44 V HN 0.035 nan 8.190 nan 0.000 0.480 45 K N 4.690 125.098 120.400 0.012 0.000 2.379 45 K HA 0.058 4.378 4.320 0.000 0.000 0.284 45 K C 1.009 177.619 176.600 0.017 0.000 1.044 45 K CA -0.096 56.198 56.287 0.012 0.000 0.974 45 K CB 0.670 33.177 32.500 0.011 0.000 0.962 45 K HN 0.846 nan 8.250 nan 0.000 0.474 46 D N 1.904 122.313 120.400 0.015 0.000 2.338 46 D HA -0.114 4.526 4.640 0.000 0.000 0.239 46 D C 0.028 176.343 176.300 0.024 0.000 1.095 46 D CA 0.220 54.231 54.000 0.017 0.000 0.888 46 D CB 0.007 40.816 40.800 0.014 0.000 0.899 46 D HN 0.566 nan 8.370 nan 0.000 0.525 47 D N -1.116 119.299 120.400 0.026 0.000 2.369 47 D HA -0.005 4.635 4.640 0.000 0.000 0.211 47 D C 1.035 177.361 176.300 0.043 0.000 1.077 47 D CA -0.327 53.692 54.000 0.032 0.000 0.842 47 D CB -0.028 40.786 40.800 0.024 0.000 0.947 47 D HN -0.124 nan 8.370 nan 0.000 0.509 48 N N 0.317 119.044 118.700 0.044 0.000 2.299 48 N HA 0.165 4.905 4.740 0.000 0.000 0.187 48 N C -0.089 175.478 175.510 0.095 0.000 1.099 48 N CA 0.065 53.153 53.050 0.065 0.000 0.867 48 N CB 1.085 39.600 38.487 0.047 0.000 0.974 48 N HN 0.335 nan 8.380 nan 0.000 0.477 49 I N 1.459 122.066 120.570 0.062 0.000 2.325 49 I HA 0.090 4.260 4.170 0.000 0.000 0.291 49 I C 0.380 176.523 176.117 0.043 0.000 1.019 49 I CA -0.232 61.092 61.300 0.041 0.000 1.302 49 I CB 1.216 39.222 38.000 0.010 0.000 1.401 49 I HN -0.103 nan 8.210 nan 0.000 0.485 50 T N 4.228 118.794 114.554 0.020 0.000 2.863 50 T HA 0.672 5.022 4.350 0.000 0.000 0.285 50 T C -0.810 173.828 174.700 -0.103 0.000 1.009 50 T CA -0.640 61.461 62.100 0.002 0.000 0.989 50 T CB 1.824 70.749 68.868 0.095 0.000 1.004 50 T HN 0.187 nan 8.240 nan 0.000 0.455 51 V N 3.911 123.779 119.914 -0.076 0.000 2.448 51 V HA 0.591 4.711 4.120 0.000 0.000 0.295 51 V C -0.535 175.477 176.094 -0.136 0.000 1.025 51 V CA -0.704 61.503 62.300 -0.155 0.000 0.859 51 V CB 1.837 33.577 31.823 -0.138 0.000 0.988 51 V HN 0.909 nan 8.190 nan 0.000 0.431 52 V N 4.200 123.982 119.914 -0.220 0.000 2.376 52 V HA 0.378 4.498 4.120 0.000 0.000 0.287 52 V C -0.921 175.081 176.094 -0.153 0.000 1.015 52 V CA -0.795 61.438 62.300 -0.110 0.000 0.834 52 V CB 1.391 33.161 31.823 -0.088 0.000 1.001 52 V HN 0.900 nan 8.190 nan 0.000 0.428 53 W N 5.145 126.438 121.300 -0.012 0.000 2.388 53 W HA 0.533 5.193 4.660 0.001 0.000 0.308 53 W C 0.298 176.822 176.519 0.008 0.000 1.263 53 W CA -0.452 56.894 57.345 0.000 0.000 1.286 53 W CB 1.058 30.523 29.460 0.008 0.000 1.294 53 W HN 0.526 nan 8.180 nan 0.000 0.493 54 V N 3.239 123.263 119.914 0.183 0.000 2.713 54 V HA 0.513 4.633 4.120 0.000 0.000 0.307 54 V C -1.463 174.748 176.094 0.194 0.000 1.052 54 V CA -2.314 60.076 62.300 0.150 0.000 0.967 54 V CB 1.598 33.468 31.823 0.080 0.000 1.019 54 V HN 0.307 nan 8.190 nan 0.000 0.459 55 P HA 0.052 nan 4.420 nan 0.000 0.210 55 P C 0.745 178.182 177.300 0.229 0.000 1.191 55 P CA 1.623 64.825 63.100 0.170 0.000 0.917 55 P CB -0.019 31.754 31.700 0.121 0.000 0.778 56 G N -1.852 107.087 108.800 0.231 0.000 2.491 56 G HA2 0.442 4.402 3.960 0.000 0.000 0.327 56 G HA3 0.442 4.402 3.960 0.000 0.000 0.327 56 G C 0.990 176.018 174.900 0.214 0.000 1.189 56 G CA 0.127 45.404 45.100 0.296 0.000 0.956 56 G HN 0.205 nan 8.290 nan 0.000 0.491 57 A N -0.326 122.604 122.820 0.183 0.000 2.015 57 A HA -0.033 4.287 4.320 0.000 0.000 0.219 57 A C 1.895 179.551 177.584 0.119 0.000 1.163 57 A CA 1.404 53.498 52.037 0.095 0.000 0.646 57 A CB -0.615 18.405 19.000 0.033 0.000 0.806 57 A HN 0.761 nan 8.150 nan 0.000 0.448 58 Y N 1.524 121.850 120.300 0.043 0.000 2.315 58 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 58 Y C 1.931 177.851 175.900 0.034 0.000 1.154 58 Y CA 1.866 59.985 58.100 0.031 0.000 1.229 58 Y CB 0.100 38.590 38.460 0.050 0.000 0.980 58 Y HN 0.440 nan 8.280 nan 0.000 0.540 59 E N -0.105 120.114 120.200 0.033 0.000 2.371 59 E HA -0.088 4.262 4.350 0.000 0.000 0.194 59 E C 2.347 178.906 176.600 -0.069 0.000 1.012 59 E CA 0.445 56.820 56.400 -0.043 0.000 0.860 59 E CB -0.529 29.203 29.700 0.053 0.000 0.811 59 E HN 0.512 nan 8.360 nan 0.000 0.502 60 L N 1.071 122.264 121.223 -0.050 0.000 2.034 60 L HA -0.215 4.125 4.340 0.000 0.000 0.217 60 L C -0.430 176.397 176.870 -0.071 0.000 1.077 60 L CA 1.983 56.788 54.840 -0.059 0.000 0.769 60 L CB -1.943 40.081 42.059 -0.059 0.000 0.890 60 L HN 0.141 nan 8.230 nan 0.000 0.435 61 P HA -0.229 nan 4.420 nan 0.000 0.210 61 P C 2.003 179.259 177.300 -0.074 0.000 1.185 61 P CA 1.322 64.373 63.100 -0.082 0.000 0.924 61 P CB -0.040 31.590 31.700 -0.117 0.000 0.786 62 L N -0.999 120.169 121.223 -0.092 0.000 2.010 62 L HA -0.332 4.008 4.340 0.000 0.000 0.219 62 L C 2.237 179.084 176.870 -0.038 0.000 1.077 62 L CA 2.483 57.287 54.840 -0.061 0.000 0.773 62 L CB -1.164 40.858 42.059 -0.061 0.000 0.892 62 L HN -0.020 nan 8.230 nan 0.000 0.436 63 A N -0.547 122.249 122.820 -0.040 0.000 1.865 63 A HA -0.297 4.024 4.320 0.000 0.000 0.217 63 A C 2.314 179.871 177.584 -0.045 0.000 1.191 63 A CA 2.859 54.876 52.037 -0.034 0.000 0.623 63 A CB -1.175 17.804 19.000 -0.036 0.000 0.826 63 A HN 0.629 nan 8.150 nan 0.000 0.444 64 T N -1.994 112.526 114.554 -0.057 0.000 2.915 64 T HA -0.143 4.208 4.350 0.000 0.000 0.269 64 T C 1.719 176.401 174.700 -0.029 0.000 1.071 64 T CA 1.634 63.698 62.100 -0.059 0.000 1.132 64 T CB -0.318 68.513 68.868 -0.062 0.000 0.878 64 T HN 0.635 nan 8.240 nan 0.000 0.479 65 E N 1.268 121.454 120.200 -0.023 0.000 2.038 65 E HA -0.130 4.220 4.350 0.000 0.000 0.195 65 E C 2.530 179.134 176.600 0.008 0.000 1.000 65 E CA 1.208 57.602 56.400 -0.009 0.000 0.803 65 E CB -0.632 29.058 29.700 -0.016 0.000 0.750 65 E HN 0.634 nan 8.360 nan 0.000 0.448 66 A N 1.480 124.304 122.820 0.008 0.000 1.884 66 A HA -0.244 4.076 4.320 0.000 0.000 0.219 66 A C 2.299 179.918 177.584 0.058 0.000 1.197 66 A CA 1.967 54.020 52.037 0.027 0.000 0.637 66 A CB -1.063 17.952 19.000 0.024 0.000 0.827 66 A HN 0.383 nan 8.150 nan 0.000 0.450 67 L N -1.229 120.028 121.223 0.057 0.000 2.079 67 L HA -0.237 4.103 4.340 0.000 0.000 0.210 67 L C 3.070 180.055 176.870 0.192 0.000 1.081 67 L CA 1.285 56.205 54.840 0.133 0.000 0.752 67 L CB -0.704 41.321 42.059 -0.056 0.000 0.896 67 L HN 0.500 nan 8.230 nan 0.000 0.433 68 A N -0.295 122.581 122.820 0.093 0.000 1.898 68 A HA -0.116 4.204 4.320 0.000 0.000 0.214 68 A C 2.310 179.934 177.584 0.065 0.000 1.183 68 A CA 0.962 53.049 52.037 0.084 0.000 0.622 68 A CB -0.203 18.822 19.000 0.041 0.000 0.824 68 A HN 0.184 nan 8.150 nan 0.000 0.444 69 K N 0.410 120.839 120.400 0.047 0.000 2.152 69 K HA -0.130 4.190 4.320 0.000 0.000 0.206 69 K C 2.261 178.880 176.600 0.033 0.000 1.048 69 K CA 1.355 57.661 56.287 0.032 0.000 0.933 69 K CB -0.666 31.848 32.500 0.023 0.000 0.721 69 K HN 0.517 nan 8.250 nan 0.000 0.447 70 S N 0.069 115.801 115.700 0.053 0.000 2.402 70 S HA -0.172 4.298 4.470 0.000 0.000 0.233 70 S C 1.663 176.261 174.600 -0.003 0.000 1.030 70 S CA 2.146 60.368 58.200 0.037 0.000 1.003 70 S CB -0.412 62.840 63.200 0.086 0.000 0.813 70 S HN 0.558 nan 8.310 nan 0.000 0.477 71 G N -0.066 108.742 108.800 0.014 0.000 2.220 71 G HA2 -0.391 3.570 3.960 0.000 0.000 0.269 71 G HA3 -0.391 3.570 3.960 0.000 0.000 0.269 71 G C 1.034 175.883 174.900 -0.085 0.000 0.977 71 G CA 1.231 46.321 45.100 -0.017 0.000 0.634 71 G HN 1.153 nan 8.290 nan 0.000 0.539 72 K N -1.058 119.224 120.400 -0.197 0.000 2.283 72 K HA 0.370 4.690 4.320 0.000 0.000 0.202 72 K C 0.821 177.059 176.600 -0.603 0.000 1.048 72 K CA 1.547 57.550 56.287 -0.473 0.000 0.948 72 K CB -0.305 31.761 32.500 -0.723 0.000 0.742 72 K HN 0.744 nan 8.250 nan 0.000 0.458 73 Y N -0.552 119.743 120.300 -0.008 0.000 2.509 73 Y HA 0.329 4.879 4.550 0.000 0.000 0.341 73 Y C 0.680 176.574 175.900 -0.009 0.000 1.038 73 Y CA -1.486 56.608 58.100 -0.010 0.000 1.089 73 Y CB 2.165 40.617 38.460 -0.013 0.000 1.241 73 Y HN 0.023 nan 8.280 nan 0.000 0.468 74 D N 1.094 121.583 120.400 0.149 0.000 2.333 74 D HA 0.305 4.945 4.640 0.000 0.000 0.208 74 D C 0.034 176.374 176.300 0.067 0.000 0.984 74 D CA 0.775 54.822 54.000 0.077 0.000 0.873 74 D CB 0.544 41.375 40.800 0.051 0.000 0.935 74 D HN 0.541 nan 8.370 nan 0.000 0.521 75 A N -0.137 122.732 122.820 0.081 0.000 2.581 75 A HA 0.443 4.763 4.320 0.000 0.000 0.294 75 A C -1.611 175.972 177.584 -0.001 0.000 1.035 75 A CA -0.619 51.439 52.037 0.035 0.000 0.684 75 A CB 1.129 20.139 19.000 0.018 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.417 76 V N 1.258 121.153 119.914 -0.032 0.000 2.487 76 V HA 0.537 4.658 4.120 0.000 0.000 0.298 76 V C -0.282 175.765 176.094 -0.077 0.000 1.028 76 V CA -0.664 61.583 62.300 -0.089 0.000 0.860 76 V CB 1.635 33.397 31.823 -0.101 0.000 0.991 76 V HN 0.796 nan 8.190 nan 0.000 0.427 77 V N 4.058 123.910 119.914 -0.103 0.000 2.383 77 V HA 0.662 4.783 4.120 0.000 0.000 0.275 77 V C 0.587 176.602 176.094 -0.131 0.000 1.036 77 V CA -0.347 61.894 62.300 -0.099 0.000 0.889 77 V CB 1.473 33.237 31.823 -0.098 0.000 0.985 77 V HN 0.983 nan 8.190 nan 0.000 0.459 78 A N 6.589 129.335 122.820 -0.123 0.000 2.253 78 A HA 0.775 5.095 4.320 0.000 0.000 0.316 78 A C -0.921 176.540 177.584 -0.206 0.000 1.327 78 A CA -0.377 51.567 52.037 -0.155 0.000 0.917 78 A CB 0.229 19.157 19.000 -0.119 0.000 1.162 78 A HN 0.605 nan 8.150 nan 0.000 0.535 79 L N 2.317 123.415 121.223 -0.208 0.000 2.322 79 L HA 0.879 5.219 4.340 0.000 0.000 0.281 79 L C 0.596 177.357 176.870 -0.181 0.000 1.014 79 L CA 0.189 54.905 54.840 -0.207 0.000 0.815 79 L CB 1.495 43.431 42.059 -0.205 0.000 1.247 79 L HN 0.962 nan 8.230 nan 0.000 0.421 80 G N 1.009 109.707 108.800 -0.171 0.000 2.466 80 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 80 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 80 G C -1.595 173.240 174.900 -0.107 0.000 1.460 80 G CA -0.453 44.580 45.100 -0.112 0.000 0.791 80 G HN 0.375 nan 8.290 nan 0.000 0.505 81 T N -0.200 114.316 114.554 -0.064 0.000 2.861 81 T HA 0.614 4.965 4.350 0.000 0.000 0.287 81 T C -0.881 173.778 174.700 -0.069 0.000 1.003 81 T CA -0.343 61.725 62.100 -0.053 0.000 0.977 81 T CB 1.809 70.666 68.868 -0.018 0.000 0.996 81 T HN 0.708 nan 8.240 nan 0.000 0.448 82 V N 5.034 124.935 119.914 -0.022 0.000 2.398 82 V HA 0.461 4.581 4.120 0.000 0.000 0.282 82 V C -0.343 175.862 176.094 0.185 0.000 1.014 82 V CA -0.725 61.584 62.300 0.015 0.000 0.838 82 V CB 0.984 32.782 31.823 -0.040 0.000 1.018 82 V HN 0.780 nan 8.190 nan 0.000 0.432 83 I N 3.784 124.422 120.570 0.114 0.000 2.385 83 I HA 0.474 4.645 4.170 0.000 0.000 0.294 83 I C 0.733 176.920 176.117 0.118 0.000 0.988 83 I CA -0.589 60.770 61.300 0.098 0.000 1.265 83 I CB 1.306 39.306 38.000 0.000 0.000 1.388 83 I HN 0.555 nan 8.210 nan 0.000 0.480 84 R N 3.954 124.349 120.500 -0.174 0.000 2.489 84 R HA 0.309 4.649 4.340 0.000 0.000 0.287 84 R C 0.189 176.404 176.300 -0.142 0.000 1.053 84 R CA 0.177 56.017 56.100 -0.434 0.000 1.036 84 R CB 0.594 30.332 30.300 -0.937 0.000 0.966 84 R HN 0.882 nan 8.270 nan 0.000 0.432 85 G N 1.434 110.219 108.800 -0.025 0.000 2.857 85 G HA2 0.315 4.275 3.960 0.000 0.000 0.217 85 G HA3 0.315 4.275 3.960 0.000 0.000 0.217 85 G C 0.595 175.492 174.900 -0.006 0.000 1.357 85 G CA -0.296 44.808 45.100 0.008 0.000 1.033 85 G HN 0.681 nan 8.290 nan 0.000 0.571 86 G N -1.165 107.644 108.800 0.015 0.000 2.484 86 G HA2 0.250 4.210 3.960 0.000 0.000 0.218 86 G HA3 0.250 4.210 3.960 0.000 0.000 0.218 86 G C 0.980 175.897 174.900 0.029 0.000 1.130 86 G CA 1.740 46.846 45.100 0.010 0.000 0.784 86 G HN 0.963 nan 8.290 nan 0.000 0.543 87 T N -3.832 110.760 114.554 0.063 0.000 2.919 87 T HA 0.633 4.983 4.350 0.000 0.000 0.282 87 T C 1.020 175.796 174.700 0.127 0.000 1.020 87 T CA 0.078 62.233 62.100 0.093 0.000 0.994 87 T CB 1.927 70.862 68.868 0.113 0.000 1.180 87 T HN 0.203 nan 8.240 nan 0.000 0.566 88 A N -0.641 122.261 122.820 0.136 0.000 2.302 88 A HA 0.109 4.429 4.320 0.000 0.000 0.219 88 A C 1.803 179.460 177.584 0.121 0.000 1.243 88 A CA 0.215 52.309 52.037 0.095 0.000 0.856 88 A CB -1.454 17.569 19.000 0.039 0.000 0.893 88 A HN 1.047 nan 8.150 nan 0.000 0.491 89 H N -0.649 118.507 119.070 0.144 0.000 2.353 89 H HA -0.249 4.307 4.556 0.000 0.000 0.298 89 H C 1.766 177.159 175.328 0.108 0.000 1.103 89 H CA 2.282 58.430 56.048 0.167 0.000 1.293 89 H CB -0.266 29.574 29.762 0.129 0.000 1.372 89 H HN 0.616 nan 8.280 nan 0.000 0.501 90 F N 1.896 121.845 119.950 -0.003 0.000 2.111 90 F HA -0.283 4.245 4.527 0.000 0.000 0.300 90 F C 2.432 178.136 175.800 -0.159 0.000 1.088 90 F CA 2.230 60.184 58.000 -0.076 0.000 1.243 90 F CB -0.324 38.653 39.000 -0.037 0.000 0.996 90 F HN 0.171 nan 8.300 nan 0.000 0.483 91 E N -0.544 119.508 120.200 -0.247 0.000 2.051 91 E HA -0.217 4.134 4.350 0.000 0.000 0.192 91 E C 1.949 178.239 176.600 -0.515 0.000 0.991 91 E CA 2.080 58.193 56.400 -0.478 0.000 0.799 91 E CB -0.494 28.840 29.700 -0.610 0.000 0.748 91 E HN 0.632 nan 8.360 nan 0.000 0.449 92 Y N -1.115 119.072 120.300 -0.187 0.000 2.365 92 Y HA -0.015 4.535 4.550 0.001 0.000 0.293 92 Y C 2.102 177.896 175.900 -0.175 0.000 1.119 92 Y CA 0.375 58.379 58.100 -0.160 0.000 1.203 92 Y CB -0.505 37.866 38.460 -0.149 0.000 1.026 92 Y HN -0.078 nan 8.280 nan 0.000 0.549 93 V N 0.131 119.929 119.914 -0.193 0.000 2.216 93 V HA -0.312 3.808 4.120 0.000 0.000 0.243 93 V C 2.578 178.632 176.094 -0.066 0.000 1.044 93 V CA 2.007 64.232 62.300 -0.126 0.000 0.995 93 V CB -1.431 30.241 31.823 -0.252 0.000 0.633 93 V HN 0.395 nan 8.190 nan 0.000 0.446 94 A N 0.308 122.967 122.820 -0.268 0.000 1.978 94 A HA -0.120 4.200 4.320 0.000 0.000 0.220 94 A C 2.294 179.817 177.584 -0.103 0.000 1.170 94 A CA 2.125 54.025 52.037 -0.228 0.000 0.636 94 A CB -1.170 17.516 19.000 -0.523 0.000 0.810 94 A HN 0.586 nan 8.150 nan 0.000 0.448 95 G N -0.638 108.090 108.800 -0.119 0.000 2.454 95 G HA2 0.109 4.069 3.960 0.000 0.000 0.214 95 G HA3 0.109 4.069 3.960 0.000 0.000 0.214 95 G C 1.530 176.446 174.900 0.027 0.000 1.217 95 G CA 0.946 46.020 45.100 -0.045 0.000 0.799 95 G HN 0.737 nan 8.290 nan 0.000 0.538 96 G N 0.584 109.446 108.800 0.103 0.000 2.527 96 G HA2 0.146 4.106 3.960 0.000 0.000 0.219 96 G HA3 0.146 4.106 3.960 0.000 0.000 0.219 96 G C 1.655 176.583 174.900 0.046 0.000 1.117 96 G CA 1.523 46.701 45.100 0.130 0.000 0.759 96 G HN 0.684 nan 8.290 nan 0.000 0.556 97 A N 0.247 123.108 122.820 0.068 0.000 1.901 97 A HA 0.238 4.558 4.320 0.000 0.000 0.210 97 A C 2.533 180.199 177.584 0.138 0.000 1.208 97 A CA 1.577 53.655 52.037 0.068 0.000 0.644 97 A CB -0.703 18.350 19.000 0.089 0.000 0.863 97 A HN 0.368 nan 8.150 nan 0.000 0.454 98 S N 0.637 116.426 115.700 0.149 0.000 2.353 98 S HA -0.246 4.224 4.470 0.000 0.000 0.222 98 S C 1.764 176.324 174.600 -0.067 0.000 1.035 98 S CA 2.158 60.358 58.200 0.001 0.000 1.025 98 S CB -0.659 62.403 63.200 -0.231 0.000 0.902 98 S HN 0.704 nan 8.310 nan 0.000 0.440 99 N N 0.340 119.012 118.700 -0.046 0.000 2.216 99 N HA 0.081 4.821 4.740 0.000 0.000 0.183 99 N C 2.044 177.538 175.510 -0.028 0.000 1.017 99 N CA 0.746 53.769 53.050 -0.045 0.000 0.861 99 N CB -0.599 37.870 38.487 -0.030 0.000 0.986 99 N HN 0.495 nan 8.380 nan 0.000 0.428 100 G N 1.789 110.576 108.800 -0.021 0.000 2.514 100 G HA2 -0.251 3.710 3.960 0.000 0.000 0.217 100 G HA3 -0.251 3.710 3.960 0.000 0.000 0.217 100 G C 1.427 176.315 174.900 -0.021 0.000 1.198 100 G CA 0.701 45.779 45.100 -0.037 0.000 0.780 100 G HN 0.127 nan 8.290 nan 0.000 0.565 101 L N 0.743 121.971 121.223 0.009 0.000 2.012 101 L HA -0.119 4.221 4.340 0.000 0.000 0.210 101 L C 3.471 180.351 176.870 0.017 0.000 1.073 101 L CA 1.200 56.059 54.840 0.032 0.000 0.748 101 L CB -0.506 41.623 42.059 0.117 0.000 0.891 101 L HN 0.330 nan 8.230 nan 0.000 0.431 102 A N -1.033 121.785 122.820 -0.004 0.000 1.940 102 A HA -0.251 4.069 4.320 0.000 0.000 0.219 102 A C 2.535 180.106 177.584 -0.022 0.000 1.176 102 A CA 2.154 54.174 52.037 -0.028 0.000 0.631 102 A CB -0.696 18.261 19.000 -0.072 0.000 0.814 102 A HN 0.394 nan 8.150 nan 0.000 0.446 103 S N -0.678 115.009 115.700 -0.022 0.000 2.343 103 S HA -0.139 4.331 4.470 0.000 0.000 0.219 103 S C 1.943 176.535 174.600 -0.013 0.000 1.033 103 S CA 1.614 59.803 58.200 -0.018 0.000 1.014 103 S CB -0.620 62.569 63.200 -0.020 0.000 0.915 103 S HN 0.326 nan 8.310 nan 0.000 0.435 104 V N 2.505 122.412 119.914 -0.012 0.000 2.250 104 V HA -0.303 3.818 4.120 0.000 0.000 0.253 104 V C 2.838 178.931 176.094 -0.003 0.000 1.065 104 V CA 2.204 64.499 62.300 -0.008 0.000 1.039 104 V CB -1.477 30.340 31.823 -0.010 0.000 0.647 104 V HN 0.646 nan 8.190 nan 0.000 0.446 105 A N -0.860 121.959 122.820 -0.001 0.000 1.883 105 A HA -0.342 3.979 4.320 0.000 0.000 0.217 105 A C 2.274 179.857 177.584 -0.001 0.000 1.186 105 A CA 2.319 54.357 52.037 0.002 0.000 0.624 105 A CB -0.616 18.387 19.000 0.004 0.000 0.822 105 A HN 0.672 nan 8.150 nan 0.000 0.444 106 Q N -0.700 119.097 119.800 -0.005 0.000 2.124 106 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 106 Q C 1.039 177.036 176.000 -0.004 0.000 0.977 106 Q CA 1.863 57.662 55.803 -0.007 0.000 0.850 106 Q CB -0.125 28.607 28.738 -0.012 0.000 0.901 106 Q HN 0.622 nan 8.270 nan 0.000 0.429 107 D N -0.108 120.290 120.400 -0.004 0.000 2.162 107 D HA -0.092 4.548 4.640 0.000 0.000 0.205 107 D C 2.012 178.313 176.300 0.001 0.000 0.964 107 D CA 1.528 55.527 54.000 -0.002 0.000 0.847 107 D CB -0.248 40.550 40.800 -0.003 0.000 0.988 107 D HN 0.343 nan 8.370 nan 0.000 0.480 108 S N -0.491 115.211 115.700 0.004 0.000 2.527 108 S HA 0.163 4.633 4.470 0.000 0.000 0.222 108 S C 1.905 176.511 174.600 0.009 0.000 0.985 108 S CA 0.970 59.175 58.200 0.008 0.000 0.921 108 S CB -0.062 63.146 63.200 0.013 0.000 0.772 108 S HN 0.323 nan 8.310 nan 0.000 0.529 109 G N 0.507 109.311 108.800 0.006 0.000 2.196 109 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 109 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 109 G C 0.143 175.049 174.900 0.010 0.000 0.975 109 G CA 0.420 45.524 45.100 0.006 0.000 0.648 109 G HN 0.789 nan 8.290 nan 0.000 0.538 110 V N 1.980 121.903 119.914 0.015 0.000 2.530 110 V HA 0.400 4.520 4.120 0.000 0.000 0.282 110 V C -1.487 174.617 176.094 0.016 0.000 1.048 110 V CA -1.416 60.896 62.300 0.021 0.000 0.997 110 V CB 1.343 33.186 31.823 0.032 0.000 0.987 110 V HN 0.101 nan 8.190 nan 0.000 0.477 111 P HA 0.195 nan 4.420 nan 0.000 0.271 111 P C -0.834 176.472 177.300 0.010 0.000 1.220 111 P CA 0.057 63.164 63.100 0.012 0.000 0.768 111 P CB 0.584 32.291 31.700 0.012 0.000 0.848 112 V N 3.134 123.056 119.914 0.014 0.000 2.448 112 V HA 0.594 4.715 4.120 0.000 0.000 0.295 112 V C 0.243 176.359 176.094 0.037 0.000 1.025 112 V CA -0.930 61.380 62.300 0.016 0.000 0.859 112 V CB 1.523 33.358 31.823 0.020 0.000 0.988 112 V HN 0.594 nan 8.190 nan 0.000 0.431 113 A N 4.538 127.373 122.820 0.024 0.000 2.276 113 A HA 0.654 4.974 4.320 0.000 0.000 0.300 113 A C -0.674 176.950 177.584 0.067 0.000 1.235 113 A CA -0.262 51.799 52.037 0.040 0.000 0.867 113 A CB 0.063 19.063 19.000 0.001 0.000 1.137 113 A HN 0.790 nan 8.150 nan 0.000 0.527 114 F N 3.805 123.733 119.950 -0.036 0.000 2.499 114 F HA 0.486 5.012 4.527 -0.000 0.000 0.353 114 F C 1.018 176.797 175.800 -0.034 0.000 1.196 114 F CA -0.430 57.547 58.000 -0.037 0.000 1.244 114 F CB 0.361 39.342 39.000 -0.032 0.000 1.577 114 F HN 0.503 nan 8.300 nan 0.000 0.614 115 G N 5.109 113.711 108.800 -0.329 0.000 4.198 115 G HA2 0.446 4.407 3.960 0.000 0.000 0.282 115 G HA3 0.446 4.407 3.960 0.000 0.000 0.282 115 G C -1.150 173.484 174.900 -0.444 0.000 1.262 115 G CA -0.295 44.631 45.100 -0.290 0.000 1.473 115 G HN 0.345 nan 8.290 nan 0.000 0.624 116 V N 1.818 121.235 119.914 -0.828 0.000 2.357 116 V HA 0.364 4.484 4.120 0.000 0.000 0.284 116 V C 0.384 176.272 176.094 -0.344 0.000 1.018 116 V CA -0.946 60.955 62.300 -0.665 0.000 0.841 116 V CB 1.480 32.744 31.823 -0.932 0.000 0.991 116 V HN 0.299 nan 8.190 nan 0.000 0.437 117 L N 4.709 125.837 121.223 -0.157 0.000 2.416 117 L HA 0.407 4.747 4.340 0.000 0.000 0.272 117 L C 0.512 177.397 176.870 0.026 0.000 1.161 117 L CA 0.219 55.038 54.840 -0.035 0.000 0.845 117 L CB 1.116 43.167 42.059 -0.014 0.000 1.119 117 L HN 0.828 nan 8.230 nan 0.000 0.464 118 T N -1.493 113.125 114.554 0.107 0.000 3.226 118 T HA 0.340 4.690 4.350 0.000 0.000 0.378 118 T C -0.041 174.807 174.700 0.246 0.000 1.380 118 T CA -0.835 61.395 62.100 0.217 0.000 1.396 118 T CB 0.597 69.595 68.868 0.218 0.000 1.044 118 T HN 0.668 nan 8.240 nan 0.000 0.586 119 T N -0.835 113.828 114.554 0.181 0.000 2.937 119 T HA 0.565 4.915 4.350 0.000 0.000 0.283 119 T C 0.587 175.253 174.700 -0.056 0.000 1.012 119 T CA -0.833 61.304 62.100 0.061 0.000 0.997 119 T CB 1.827 70.714 68.868 0.031 0.000 1.136 119 T HN 0.139 nan 8.240 nan 0.000 0.551 120 E N 0.282 120.422 120.200 -0.099 0.000 2.307 120 E HA 0.171 4.522 4.350 0.000 0.000 0.195 120 E C 0.832 177.361 176.600 -0.117 0.000 0.975 120 E CA 0.363 56.659 56.400 -0.173 0.000 0.878 120 E CB 0.338 29.956 29.700 -0.137 0.000 0.845 120 E HN 0.769 nan 8.360 nan 0.000 0.488 121 S N -0.671 114.990 115.700 -0.065 0.000 2.618 121 S HA 0.383 4.854 4.470 0.000 0.000 0.277 121 S C 0.742 175.327 174.600 -0.025 0.000 1.138 121 S CA -0.707 57.465 58.200 -0.046 0.000 0.844 121 S CB 1.022 64.199 63.200 -0.038 0.000 1.127 121 S HN -0.147 nan 8.310 nan 0.000 0.474 122 I N 1.139 121.694 120.570 -0.025 0.000 2.286 122 I HA -0.054 4.116 4.170 0.000 0.000 0.248 122 I C 2.635 178.753 176.117 0.002 0.000 1.115 122 I CA 1.686 62.977 61.300 -0.015 0.000 1.392 122 I CB -0.886 37.089 38.000 -0.041 0.000 1.065 122 I HN 0.950 nan 8.210 nan 0.000 0.418 123 E N 1.273 121.470 120.200 -0.005 0.000 2.065 123 E HA -0.302 4.049 4.350 0.000 0.000 0.201 123 E C 2.157 178.765 176.600 0.013 0.000 1.016 123 E CA 1.982 58.385 56.400 0.005 0.000 0.818 123 E CB -0.321 29.377 29.700 -0.004 0.000 0.749 123 E HN 0.573 nan 8.360 nan 0.000 0.453 124 Q N -0.413 119.391 119.800 0.006 0.000 2.084 124 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 124 Q C 2.283 178.296 176.000 0.022 0.000 0.978 124 Q CA 1.397 57.207 55.803 0.011 0.000 0.844 124 Q CB -0.277 28.463 28.738 0.004 0.000 0.898 124 Q HN 0.451 nan 8.270 nan 0.000 0.426 125 A N 1.372 124.208 122.820 0.026 0.000 1.883 125 A HA -0.198 4.122 4.320 0.000 0.000 0.217 125 A C 2.021 179.634 177.584 0.050 0.000 1.186 125 A CA 1.336 53.396 52.037 0.037 0.000 0.624 125 A CB -0.678 18.347 19.000 0.043 0.000 0.822 125 A HN 0.311 nan 8.150 nan 0.000 0.444 126 I N -0.056 120.551 120.570 0.063 0.000 2.335 126 I HA -0.242 3.928 4.170 0.000 0.000 0.251 126 I C 2.151 178.298 176.117 0.049 0.000 1.129 126 I CA 1.622 62.968 61.300 0.078 0.000 1.402 126 I CB -1.599 36.457 38.000 0.092 0.000 1.069 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.826 121.048 120.200 0.036 0.000 2.150 127 E HA -0.152 4.198 4.350 0.000 0.000 0.193 127 E C 1.980 178.592 176.600 0.021 0.000 0.985 127 E CA 0.805 57.220 56.400 0.025 0.000 0.814 127 E CB 0.015 29.727 29.700 0.020 0.000 0.752 127 E HN 0.483 nan 8.360 nan 0.000 0.466 128 R N -0.463 120.050 120.500 0.022 0.000 2.362 128 R HA 0.221 4.562 4.340 0.000 0.000 0.227 128 R C 0.869 177.175 176.300 0.010 0.000 0.905 128 R CA 0.236 56.345 56.100 0.015 0.000 1.067 128 R CB 0.813 31.123 30.300 0.016 0.000 1.078 128 R HN -0.069 nan 8.270 nan 0.000 0.516 129 A N 0.606 123.436 122.820 0.016 0.000 2.684 129 A HA 0.443 4.763 4.320 0.000 0.000 0.288 129 A C 0.766 178.352 177.584 0.003 0.000 1.337 129 A CA 0.229 52.271 52.037 0.009 0.000 0.946 129 A CB 0.046 19.061 19.000 0.024 0.000 1.093 129 A HN 0.300 nan 8.150 nan 0.000 0.543 130 G N -0.710 108.092 108.800 0.003 0.000 2.247 130 G HA2 -0.006 3.954 3.960 0.000 0.000 0.111 130 G HA3 -0.006 3.954 3.960 0.000 0.000 0.111 130 G C 0.227 175.130 174.900 0.005 0.000 1.045 130 G CA 0.552 45.652 45.100 -0.000 0.000 0.715 130 G HN 1.362 nan 8.290 nan 0.000 0.485 131 T N -3.228 111.332 114.554 0.010 0.000 2.442 131 T HA 0.517 4.867 4.350 0.000 0.000 0.196 131 T C 1.553 176.259 174.700 0.010 0.000 0.744 131 T CA 0.634 62.741 62.100 0.012 0.000 1.320 131 T CB 0.421 69.300 68.868 0.019 0.000 1.899 131 T HN 0.057 nan 8.240 nan 0.000 0.464 132 K N 1.368 121.775 120.400 0.012 0.000 2.077 132 K HA -0.070 4.250 4.320 0.000 0.000 0.213 132 K C 1.820 178.426 176.600 0.009 0.000 1.051 132 K CA 1.832 58.125 56.287 0.010 0.000 0.929 132 K CB -0.619 31.888 32.500 0.011 0.000 0.715 132 K HN 0.604 nan 8.250 nan 0.000 0.451 133 A N 1.074 123.901 122.820 0.011 0.000 2.640 133 A HA 0.419 4.739 4.320 0.000 0.000 0.282 133 A C 0.702 178.291 177.584 0.008 0.000 1.357 133 A CA 0.338 52.381 52.037 0.010 0.000 0.946 133 A CB -0.697 18.311 19.000 0.013 0.000 1.065 133 A HN 0.439 nan 8.150 nan 0.000 0.541 134 G N 0.396 109.200 108.800 0.006 0.000 2.569 134 G HA2 -0.251 3.709 3.960 0.000 0.000 0.259 134 G HA3 -0.251 3.709 3.960 0.000 0.000 0.259 134 G C -0.231 174.670 174.900 0.001 0.000 1.263 134 G CA 0.047 45.149 45.100 0.003 0.000 0.928 134 G HN 0.832 nan 8.290 nan 0.000 0.572 135 N N 0.397 119.094 118.700 -0.004 0.000 2.617 135 N HA 0.273 5.013 4.740 0.000 0.000 0.263 135 N C 1.083 176.584 175.510 -0.015 0.000 1.074 135 N CA -0.501 52.543 53.050 -0.010 0.000 0.841 135 N CB 1.215 39.694 38.487 -0.013 0.000 1.221 135 N HN 0.557 nan 8.380 nan 0.000 0.529 136 K N 1.175 121.565 120.400 -0.018 0.000 2.281 136 K HA -0.085 4.235 4.320 0.000 0.000 0.203 136 K C 1.484 178.058 176.600 -0.043 0.000 1.046 136 K CA 1.096 57.369 56.287 -0.025 0.000 0.938 136 K CB 0.081 32.563 32.500 -0.029 0.000 0.737 136 K HN 0.621 nan 8.250 nan 0.000 0.458 137 G N 1.183 109.955 108.800 -0.048 0.000 2.484 137 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 137 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 137 G C 1.601 176.472 174.900 -0.048 0.000 1.219 137 G CA 1.089 46.152 45.100 -0.060 0.000 0.791 137 G HN 0.363 nan 8.290 nan 0.000 0.550 138 A N 0.432 123.231 122.820 -0.035 0.000 1.978 138 A HA -0.049 4.272 4.320 0.000 0.000 0.220 138 A C 2.175 179.747 177.584 -0.021 0.000 1.170 138 A CA 2.116 54.137 52.037 -0.027 0.000 0.636 138 A CB -0.436 18.552 19.000 -0.019 0.000 0.810 138 A HN 0.557 nan 8.150 nan 0.000 0.448 139 E N -0.103 120.086 120.200 -0.018 0.000 2.072 139 E HA -0.080 4.270 4.350 0.000 0.000 0.191 139 E C 2.118 178.713 176.600 -0.009 0.000 0.985 139 E CA 0.932 57.327 56.400 -0.009 0.000 0.801 139 E CB -0.254 29.445 29.700 -0.003 0.000 0.750 139 E HN 0.520 nan 8.360 nan 0.000 0.452 140 A N 1.334 124.142 122.820 -0.020 0.000 1.902 140 A HA -0.070 4.251 4.320 0.000 0.000 0.217 140 A C 2.414 179.983 177.584 -0.024 0.000 1.181 140 A CA 1.709 53.733 52.037 -0.021 0.000 0.623 140 A CB -0.764 18.206 19.000 -0.050 0.000 0.818 140 A HN 0.418 nan 8.150 nan 0.000 0.443 141 A N -0.650 122.150 122.820 -0.033 0.000 1.908 141 A HA -0.055 4.265 4.320 0.000 0.000 0.218 141 A C 2.035 179.608 177.584 -0.018 0.000 1.181 141 A CA 1.807 53.825 52.037 -0.032 0.000 0.627 141 A CB -0.520 18.459 19.000 -0.036 0.000 0.818 141 A HN 0.399 nan 8.150 nan 0.000 0.445 142 L N 0.292 121.508 121.223 -0.013 0.000 2.027 142 L HA -0.111 4.229 4.340 0.000 0.000 0.206 142 L C 2.987 179.856 176.870 -0.002 0.000 1.074 142 L CA 2.550 57.386 54.840 -0.006 0.000 0.745 142 L CB -1.310 40.746 42.059 -0.004 0.000 0.898 142 L HN 0.652 nan 8.230 nan 0.000 0.433 143 T N -3.480 111.074 114.554 0.000 0.000 2.881 143 T HA -0.131 4.219 4.350 0.000 0.000 0.270 143 T C 1.906 176.610 174.700 0.005 0.000 1.068 143 T CA 0.956 63.060 62.100 0.006 0.000 1.131 143 T CB -0.529 68.347 68.868 0.014 0.000 0.871 143 T HN 0.241 nan 8.240 nan 0.000 0.479 144 A N 2.283 125.103 122.820 0.000 0.000 1.835 144 A HA 0.104 4.424 4.320 0.000 0.000 0.215 144 A C 2.435 180.020 177.584 0.002 0.000 1.199 144 A CA 1.555 53.592 52.037 -0.001 0.000 0.615 144 A CB -1.057 17.936 19.000 -0.011 0.000 0.838 144 A HN 0.515 nan 8.150 nan 0.000 0.444 145 L N -0.831 120.392 121.223 -0.000 0.000 1.971 145 L HA -0.288 4.052 4.340 0.000 0.000 0.215 145 L C 2.738 179.611 176.870 0.004 0.000 1.072 145 L CA 2.197 57.039 54.840 0.003 0.000 0.758 145 L CB -0.776 41.283 42.059 0.001 0.000 0.889 145 L HN 0.629 nan 8.230 nan 0.000 0.433 146 E N -0.277 119.925 120.200 0.003 0.000 2.097 146 E HA -0.282 4.068 4.350 0.000 0.000 0.196 146 E C 2.344 178.947 176.600 0.004 0.000 1.000 146 E CA 1.428 57.830 56.400 0.003 0.000 0.804 146 E CB 0.063 29.765 29.700 0.003 0.000 0.740 146 E HN 0.300 nan 8.360 nan 0.000 0.454 147 M N 0.346 119.949 119.600 0.005 0.000 2.117 147 M HA -0.142 4.338 4.480 0.000 0.000 0.262 147 M C 2.332 178.635 176.300 0.007 0.000 1.065 147 M CA 1.197 56.500 55.300 0.006 0.000 1.114 147 M CB -0.805 31.800 32.600 0.007 0.000 1.361 147 M HN 0.251 nan 8.290 nan 0.000 0.408 148 I N 0.729 121.304 120.570 0.008 0.000 2.113 148 I HA -0.404 3.766 4.170 0.000 0.000 0.242 148 I C 1.979 178.100 176.117 0.007 0.000 1.064 148 I CA 1.505 62.810 61.300 0.010 0.000 1.320 148 I CB -0.703 37.304 38.000 0.012 0.000 1.028 148 I HN 0.336 nan 8.210 nan 0.000 0.406 149 N N 0.360 119.063 118.700 0.006 0.000 2.142 149 N HA -0.107 4.633 4.740 0.000 0.000 0.186 149 N C 1.852 177.364 175.510 0.003 0.000 1.023 149 N CA 1.030 54.082 53.050 0.004 0.000 0.852 149 N CB -0.646 37.843 38.487 0.003 0.000 0.998 149 N HN 0.161 nan 8.380 nan 0.000 0.424 150 V N 1.543 121.459 119.914 0.003 0.000 2.332 150 V HA -0.198 3.922 4.120 0.000 0.000 0.248 150 V C 2.324 178.419 176.094 0.002 0.000 1.055 150 V CA 1.317 63.619 62.300 0.003 0.000 1.038 150 V CB -0.550 31.275 31.823 0.003 0.000 0.651 150 V HN 0.236 nan 8.190 nan 0.000 0.450 151 L N -0.330 120.895 121.223 0.003 0.000 1.973 151 L HA -0.194 4.146 4.340 0.000 0.000 0.208 151 L C 2.600 179.471 176.870 0.003 0.000 1.073 151 L CA 2.089 56.931 54.840 0.003 0.000 0.746 151 L CB -0.725 41.337 42.059 0.005 0.000 0.891 151 L HN 0.261 nan 8.230 nan 0.000 0.433 152 K N 0.650 121.052 120.400 0.003 0.000 2.207 152 K HA -0.241 4.080 4.320 0.000 0.000 0.208 152 K C 1.362 177.963 176.600 0.002 0.000 1.046 152 K CA 1.589 57.877 56.287 0.003 0.000 0.929 152 K CB -0.140 32.362 32.500 0.003 0.000 0.720 152 K HN 0.337 nan 8.250 nan 0.000 0.463 153 A N 1.127 123.947 122.820 0.001 0.000 2.416 153 A HA 0.258 4.578 4.320 0.000 0.000 0.252 153 A C 0.076 177.660 177.584 0.000 0.000 1.353 153 A CA -0.047 51.991 52.037 0.001 0.000 0.996 153 A CB -0.810 18.191 19.000 0.001 0.000 0.961 153 A HN 0.392 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 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