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 2ux1_1_I DATA FIRST_RESID 20 DATA SEQUENCE PSLADSKAVL NQAVADLSVA HSILHQVHWY MRGRGFMIWH PKMDEYMEEI DATA SEQUENCE DGYLDEMSER LITLGGAPFS TLKEFSENSQ LKEVLGDYNV TIEEQLARVV DATA SEQUENCE EVFRYLAALF QKGFDVSDEE GDSVTNDIFN VAKASIEKHI WMLQAELGQA DATA SEQUENCE PKL 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.297 177.300 -0.006 0.000 1.155 20 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 20 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 21 S N -1.617 114.078 115.700 -0.008 0.000 2.515 21 S HA 0.149 4.619 4.470 -0.000 0.000 0.231 21 S C 1.484 176.077 174.600 -0.011 0.000 0.987 21 S CA 2.245 60.439 58.200 -0.010 0.000 0.936 21 S CB -0.667 62.526 63.200 -0.012 0.000 0.766 21 S HN 1.610 nan 8.310 nan 0.000 0.528 22 L N -0.011 121.206 121.223 -0.009 0.000 2.965 22 L HA 0.854 5.194 4.340 -0.000 0.000 0.254 22 L C 2.042 178.910 176.870 -0.003 0.000 1.220 22 L CA 0.694 55.529 54.840 -0.007 0.000 1.023 22 L CB -1.490 40.564 42.059 -0.008 0.000 1.355 22 L HN 0.437 nan 8.230 nan 0.000 0.545 23 A N -0.648 122.170 122.820 -0.003 0.000 1.978 23 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 23 A C 1.988 179.574 177.584 0.003 0.000 1.170 23 A CA 1.999 54.036 52.037 -0.001 0.000 0.636 23 A CB -0.259 18.741 19.000 0.000 0.000 0.810 23 A HN 0.645 nan 8.150 nan 0.000 0.448 24 D N -1.048 119.354 120.400 0.002 0.000 2.277 24 D HA 0.027 4.667 4.640 -0.000 0.000 0.209 24 D C 2.163 178.470 176.300 0.011 0.000 0.970 24 D CA 0.960 54.963 54.000 0.005 0.000 0.874 24 D CB -0.166 40.632 40.800 -0.004 0.000 0.982 24 D HN 0.318 nan 8.370 nan 0.000 0.504 25 S N 1.086 116.794 115.700 0.012 0.000 2.359 25 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 25 S C 1.839 176.480 174.600 0.068 0.000 1.039 25 S CA 1.204 59.429 58.200 0.043 0.000 1.042 25 S CB -0.010 63.210 63.200 0.033 0.000 0.915 25 S HN 0.269 nan 8.310 nan 0.000 0.439 26 K N 1.108 121.527 120.400 0.032 0.000 2.063 26 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 26 K C 2.389 178.996 176.600 0.012 0.000 1.048 26 K CA 1.235 57.531 56.287 0.014 0.000 0.928 26 K CB -0.337 32.157 32.500 -0.011 0.000 0.713 26 K HN 0.354 nan 8.250 nan 0.000 0.442 27 A N 1.026 123.859 122.820 0.020 0.000 1.902 27 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 27 A C 2.325 179.952 177.584 0.072 0.000 1.181 27 A CA 1.518 53.574 52.037 0.032 0.000 0.623 27 A CB -0.715 18.307 19.000 0.037 0.000 0.818 27 A HN 0.168 nan 8.150 nan 0.000 0.443 28 V N -0.208 119.754 119.914 0.080 0.000 2.548 28 V HA -0.131 3.989 4.120 -0.000 0.000 0.249 28 V C 2.355 178.608 176.094 0.264 0.000 1.055 28 V CA 1.708 64.077 62.300 0.114 0.000 1.065 28 V CB -0.397 31.415 31.823 -0.017 0.000 0.681 28 V HN 0.571 nan 8.190 nan 0.000 0.462 29 L N 0.295 121.677 121.223 0.265 0.000 2.046 29 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 29 L C 2.491 179.446 176.870 0.143 0.000 1.077 29 L CA 1.994 56.977 54.840 0.238 0.000 0.747 29 L CB -0.690 41.434 42.059 0.108 0.000 0.896 29 L HN 0.363 nan 8.230 nan 0.000 0.432 30 N N -0.400 118.329 118.700 0.047 0.000 2.142 30 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 30 N C 1.839 177.482 175.510 0.221 0.000 1.023 30 N CA 1.018 54.024 53.050 -0.072 0.000 0.852 30 N CB -0.029 38.184 38.487 -0.457 0.000 0.998 30 N HN 0.203 nan 8.380 nan 0.000 0.424 31 Q N 0.732 120.694 119.800 0.270 0.000 2.061 31 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 31 Q C 1.847 178.040 176.000 0.321 0.000 0.984 31 Q CA 2.175 58.181 55.803 0.338 0.000 0.846 31 Q CB -0.760 28.121 28.738 0.239 0.000 0.902 31 Q HN 0.353 nan 8.270 nan 0.000 0.421 32 A N -0.589 122.417 122.820 0.310 0.000 1.908 32 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 32 A C 2.304 180.044 177.584 0.260 0.000 1.181 32 A CA 1.776 54.014 52.037 0.335 0.000 0.627 32 A CB -0.951 18.330 19.000 0.468 0.000 0.818 32 A HN 0.290 nan 8.150 nan 0.000 0.445 33 V N -0.228 119.825 119.914 0.233 0.000 2.287 33 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 33 V C 3.046 179.213 176.094 0.121 0.000 1.053 33 V CA 2.106 64.509 62.300 0.172 0.000 1.027 33 V CB -1.300 30.655 31.823 0.221 0.000 0.646 33 V HN 0.639 nan 8.190 nan 0.000 0.447 34 A N -0.321 122.696 122.820 0.329 0.000 1.873 34 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 34 A C 2.039 179.686 177.584 0.105 0.000 1.186 34 A CA 1.918 54.115 52.037 0.267 0.000 0.616 34 A CB -0.573 18.610 19.000 0.305 0.000 0.823 34 A HN 0.539 nan 8.150 nan 0.000 0.442 35 D N -0.077 120.422 120.400 0.165 0.000 2.149 35 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 35 D C 1.964 178.337 176.300 0.122 0.000 0.972 35 D CA 0.845 54.941 54.000 0.159 0.000 0.835 35 D CB -0.221 40.760 40.800 0.303 0.000 0.966 35 D HN 0.432 nan 8.370 nan 0.000 0.476 36 L N 0.689 121.984 121.223 0.121 0.000 2.093 36 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 36 L C 2.503 179.382 176.870 0.015 0.000 1.085 36 L CA 0.675 55.584 54.840 0.115 0.000 0.755 36 L CB -0.241 41.914 42.059 0.161 0.000 0.904 36 L HN -0.076 nan 8.230 nan 0.000 0.435 37 S N -0.398 115.199 115.700 -0.172 0.000 2.359 37 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 37 S C 2.024 176.580 174.600 -0.074 0.000 1.035 37 S CA 1.384 59.390 58.200 -0.323 0.000 1.018 37 S CB -0.321 62.249 63.200 -1.050 0.000 0.876 37 S HN 0.168 nan 8.310 nan 0.000 0.448 38 V N 2.065 121.965 119.914 -0.024 0.000 2.358 38 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 38 V C 2.667 178.793 176.094 0.052 0.000 1.047 38 V CA 1.573 63.894 62.300 0.035 0.000 1.035 38 V CB -1.273 30.564 31.823 0.023 0.000 0.658 38 V HN 0.538 nan 8.190 nan 0.000 0.452 39 A N -0.377 122.487 122.820 0.073 0.000 1.908 39 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 39 A C 2.085 179.731 177.584 0.104 0.000 1.181 39 A CA 2.474 54.572 52.037 0.102 0.000 0.627 39 A CB -0.910 18.190 19.000 0.166 0.000 0.818 39 A HN 0.766 nan 8.150 nan 0.000 0.445 40 H N -0.489 118.596 119.070 0.026 0.000 2.319 40 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 40 H C 2.470 177.796 175.328 -0.005 0.000 1.092 40 H CA 2.159 58.207 56.048 -0.000 0.000 1.302 40 H CB -0.174 29.575 29.762 -0.021 0.000 1.373 40 H HN 0.422 nan 8.280 nan 0.000 0.497 41 S N -0.651 115.138 115.700 0.147 0.000 2.359 41 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 41 S C 2.219 176.816 174.600 -0.005 0.000 1.035 41 S CA 1.622 59.880 58.200 0.096 0.000 1.018 41 S CB -0.417 62.846 63.200 0.105 0.000 0.876 41 S HN 0.474 nan 8.310 nan 0.000 0.448 42 I N 1.091 121.654 120.570 -0.011 0.000 2.179 42 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 42 I C 2.216 178.291 176.117 -0.069 0.000 1.088 42 I CA 1.105 62.382 61.300 -0.039 0.000 1.357 42 I CB -0.377 37.598 38.000 -0.041 0.000 1.051 42 I HN 0.291 nan 8.210 nan 0.000 0.409 43 L N -0.388 120.775 121.223 -0.100 0.000 2.083 43 L HA -0.275 4.065 4.340 -0.000 0.000 0.209 43 L C 2.602 179.362 176.870 -0.184 0.000 1.083 43 L CA 1.592 56.355 54.840 -0.128 0.000 0.752 43 L CB -0.795 41.186 42.059 -0.130 0.000 0.899 43 L HN 0.331 nan 8.230 nan 0.000 0.433 44 H N -0.824 117.995 119.070 -0.418 0.000 2.389 44 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 44 H C 2.449 177.429 175.328 -0.579 0.000 1.081 44 H CA 1.300 56.955 56.048 -0.656 0.000 1.345 44 H CB 0.340 29.605 29.762 -0.827 0.000 1.393 44 H HN 0.314 nan 8.280 nan 0.000 0.520 45 Q N 0.285 120.017 119.800 -0.114 0.000 2.061 45 Q HA -0.155 4.184 4.340 -0.000 0.000 0.204 45 Q C 2.288 178.428 176.000 0.233 0.000 0.984 45 Q CA 2.001 57.888 55.803 0.140 0.000 0.846 45 Q CB 0.065 28.840 28.738 0.061 0.000 0.902 45 Q HN 0.344 nan 8.270 nan 0.000 0.421 46 V N 0.249 120.222 119.914 0.099 0.000 2.343 46 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 46 V C 2.207 178.427 176.094 0.210 0.000 1.051 46 V CA 2.259 64.632 62.300 0.122 0.000 1.036 46 V CB -0.892 30.946 31.823 0.025 0.000 0.654 46 V HN 0.544 nan 8.190 nan 0.000 0.451 47 H N -1.101 117.989 119.070 0.034 0.000 2.319 47 H HA -0.238 4.318 4.556 -0.000 0.000 0.297 47 H C 1.990 177.569 175.328 0.417 0.000 1.097 47 H CA 2.583 58.676 56.048 0.075 0.000 1.285 47 H CB -0.113 29.533 29.762 -0.193 0.000 1.368 47 H HN 0.448 nan 8.280 nan 0.000 0.495 48 W N -0.576 120.920 121.300 0.327 0.000 2.441 48 W HA -0.017 4.643 4.660 -0.000 0.000 0.302 48 W C 1.642 178.210 176.519 0.081 0.000 1.191 48 W CA 0.713 58.158 57.345 0.167 0.000 1.327 48 W CB -1.160 28.351 29.460 0.086 0.000 1.128 48 W HN 0.264 nan 8.180 nan 0.000 0.522 49 Y N -0.580 119.922 120.300 0.336 0.000 2.466 49 Y HA 0.142 4.692 4.550 -0.000 0.000 0.272 49 Y C 1.337 177.391 175.900 0.256 0.000 1.169 49 Y CA -0.070 58.081 58.100 0.084 0.000 1.285 49 Y CB -0.414 37.940 38.460 -0.175 0.000 1.078 49 Y HN -0.327 nan 8.280 nan 0.000 0.523 50 M N 1.521 121.383 119.600 0.437 0.000 2.252 50 M HA 0.130 4.610 4.480 -0.000 0.000 0.348 50 M C -0.576 175.994 176.300 0.451 0.000 1.334 50 M CA 1.025 56.573 55.300 0.412 0.000 1.071 50 M CB 0.281 33.125 32.600 0.406 0.000 1.763 50 M HN 0.086 nan 8.290 nan 0.000 0.452 51 R N 3.450 124.137 120.500 0.313 0.000 2.548 51 R HA 0.738 5.078 4.340 -0.000 0.000 0.280 51 R C -0.994 175.398 176.300 0.153 0.000 1.061 51 R CA -0.364 55.846 56.100 0.185 0.000 0.915 51 R CB 2.301 32.684 30.300 0.138 0.000 1.210 51 R HN 1.022 nan 8.270 nan 0.000 0.442 52 G N 1.762 110.634 108.800 0.120 0.000 2.340 52 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.527 52 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.527 52 G C -1.484 173.502 174.900 0.143 0.000 1.381 52 G CA -1.223 43.940 45.100 0.105 0.000 1.001 52 G HN 0.282 nan 8.290 nan 0.000 0.626 53 R N 0.197 120.763 120.500 0.110 0.000 2.502 53 R HA 0.441 4.781 4.340 -0.000 0.000 0.292 53 R C 1.515 177.925 176.300 0.183 0.000 0.998 53 R CA 1.178 57.354 56.100 0.126 0.000 1.056 53 R CB 0.151 30.505 30.300 0.089 0.000 0.939 53 R HN 2.362 nan 8.270 nan 0.000 0.411 54 G N 2.333 111.268 108.800 0.225 0.000 2.211 54 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.201 54 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.201 54 G C 0.664 175.788 174.900 0.373 0.000 0.997 54 G CA 0.103 45.395 45.100 0.320 0.000 0.652 54 G HN 0.569 nan 8.290 nan 0.000 0.500 55 F N 1.021 121.075 119.950 0.174 0.000 2.091 55 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 55 F C 2.459 178.345 175.800 0.142 0.000 1.103 55 F CA 2.882 60.975 58.000 0.156 0.000 1.228 55 F CB -0.065 38.973 39.000 0.063 0.000 0.984 55 F HN 0.225 nan 8.300 nan 0.000 0.477 56 M N 0.302 120.048 119.600 0.243 0.000 2.296 56 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 56 M C 1.699 177.968 176.300 -0.052 0.000 1.064 56 M CA 1.538 56.906 55.300 0.114 0.000 1.109 56 M CB -0.651 32.037 32.600 0.146 0.000 1.396 56 M HN 0.314 nan 8.290 nan 0.000 0.430 57 I N -2.427 118.075 120.570 -0.113 0.000 2.339 57 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 57 I C 1.591 177.446 176.117 -0.436 0.000 1.096 57 I CA 1.034 62.128 61.300 -0.344 0.000 1.408 57 I CB -0.353 37.317 38.000 -0.550 0.000 1.092 57 I HN 0.309 nan 8.210 nan 0.000 0.423 58 W N 0.001 121.225 121.300 -0.126 0.000 2.523 58 W HA -0.084 4.576 4.660 -0.000 0.000 0.278 58 W C 2.612 179.012 176.519 -0.199 0.000 1.236 58 W CA 0.737 57.992 57.345 -0.150 0.000 1.306 58 W CB -0.423 28.986 29.460 -0.085 0.000 1.101 58 W HN 0.199 nan 8.180 nan 0.000 0.577 59 H N 1.218 120.137 119.070 -0.250 0.000 2.265 59 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 59 H C -0.459 174.819 175.328 -0.083 0.000 1.084 59 H CA 2.720 58.526 56.048 -0.404 0.000 1.261 59 H CB -1.432 27.635 29.762 -1.159 0.000 1.360 59 H HN -0.178 nan 8.280 nan 0.000 0.487 60 P HA -0.126 nan 4.420 nan 0.000 0.218 60 P C 1.291 178.428 177.300 -0.273 0.000 1.149 60 P CA 1.612 64.582 63.100 -0.216 0.000 0.817 60 P CB 0.069 31.683 31.700 -0.142 0.000 0.785 61 K N -0.152 120.063 120.400 -0.308 0.000 2.103 61 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 61 K C 2.107 178.349 176.600 -0.597 0.000 1.048 61 K CA 1.468 57.473 56.287 -0.470 0.000 0.930 61 K CB -0.998 31.211 32.500 -0.485 0.000 0.716 61 K HN -0.090 nan 8.250 nan 0.000 0.444 62 M N 1.052 120.459 119.600 -0.321 0.000 2.159 62 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 62 M C 1.382 177.463 176.300 -0.365 0.000 1.063 62 M CA 1.551 56.707 55.300 -0.241 0.000 1.110 62 M CB -1.027 31.517 32.600 -0.094 0.000 1.374 62 M HN 0.151 nan 8.290 nan 0.000 0.411 63 D N 0.460 120.581 120.400 -0.465 0.000 2.123 63 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 63 D C 1.997 178.120 176.300 -0.295 0.000 0.992 63 D CA 1.227 54.948 54.000 -0.465 0.000 0.833 63 D CB -0.113 40.455 40.800 -0.387 0.000 0.954 63 D HN 0.491 nan 8.370 nan 0.000 0.455 64 E N -0.525 119.503 120.200 -0.286 0.000 2.051 64 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 64 E C 2.169 178.728 176.600 -0.069 0.000 0.991 64 E CA 0.713 56.993 56.400 -0.199 0.000 0.799 64 E CB -0.154 29.395 29.700 -0.251 0.000 0.748 64 E HN 0.355 nan 8.360 nan 0.000 0.449 65 Y N 0.400 120.628 120.300 -0.121 0.000 2.181 65 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 65 Y C 2.279 178.138 175.900 -0.068 0.000 1.146 65 Y CA 0.857 58.920 58.100 -0.061 0.000 1.164 65 Y CB -0.662 37.834 38.460 0.061 0.000 0.982 65 Y HN 0.064 nan 8.280 nan 0.000 0.515 66 M N -0.592 119.006 119.600 -0.003 0.000 2.086 66 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 66 M C 2.167 178.464 176.300 -0.004 0.000 1.067 66 M CA 1.847 57.093 55.300 -0.089 0.000 1.116 66 M CB -0.349 32.015 32.600 -0.395 0.000 1.348 66 M HN 0.089 nan 8.290 nan 0.000 0.407 67 E N 0.736 120.898 120.200 -0.064 0.000 2.058 67 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 67 E C 1.740 178.277 176.600 -0.104 0.000 0.997 67 E CA 1.782 58.141 56.400 -0.068 0.000 0.801 67 E CB -0.131 29.519 29.700 -0.085 0.000 0.746 67 E HN 0.479 nan 8.360 nan 0.000 0.450 68 E N -0.517 119.616 120.200 -0.111 0.000 2.051 68 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 68 E C 1.927 178.244 176.600 -0.470 0.000 0.991 68 E CA 1.274 57.507 56.400 -0.278 0.000 0.799 68 E CB -0.103 29.523 29.700 -0.124 0.000 0.748 68 E HN 0.209 nan 8.360 nan 0.000 0.449 69 I N 2.384 122.866 120.570 -0.146 0.000 2.208 69 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 69 I C 1.866 177.988 176.117 0.008 0.000 1.097 69 I CA 1.441 62.760 61.300 0.032 0.000 1.363 69 I CB -1.259 36.842 38.000 0.168 0.000 1.051 69 I HN 0.174 nan 8.210 nan 0.000 0.413 70 D N 0.499 120.892 120.400 -0.012 0.000 2.178 70 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 70 D C 2.288 178.541 176.300 -0.079 0.000 0.980 70 D CA 1.398 55.374 54.000 -0.041 0.000 0.842 70 D CB -0.481 40.293 40.800 -0.045 0.000 0.948 70 D HN 0.393 nan 8.370 nan 0.000 0.472 71 G N 0.079 108.781 108.800 -0.164 0.000 2.421 71 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 71 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 71 G C 1.291 176.129 174.900 -0.103 0.000 1.171 71 G CA 0.459 45.453 45.100 -0.177 0.000 0.775 71 G HN 0.215 nan 8.290 nan 0.000 0.543 72 Y N 0.172 120.445 120.300 -0.046 0.000 2.224 72 Y HA -0.028 4.522 4.550 -0.000 0.000 0.289 72 Y C 2.577 178.435 175.900 -0.070 0.000 1.146 72 Y CA 0.292 58.339 58.100 -0.089 0.000 1.182 72 Y CB -1.060 37.362 38.460 -0.064 0.000 0.983 72 Y HN 0.169 nan 8.280 nan 0.000 0.524 73 L N 0.651 121.946 121.223 0.120 0.000 1.994 73 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 73 L C 1.878 178.758 176.870 0.016 0.000 1.071 73 L CA 2.183 57.056 54.840 0.054 0.000 0.745 73 L CB -1.265 40.794 42.059 -0.000 0.000 0.892 73 L HN 0.146 nan 8.230 nan 0.000 0.431 74 D N -0.795 119.603 120.400 -0.003 0.000 2.117 74 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 74 D C 2.185 178.476 176.300 -0.015 0.000 0.987 74 D CA 1.394 55.388 54.000 -0.010 0.000 0.829 74 D CB 0.023 40.810 40.800 -0.020 0.000 0.961 74 D HN 0.563 nan 8.370 nan 0.000 0.460 75 E N -0.790 119.398 120.200 -0.020 0.000 2.047 75 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 75 E C 2.162 178.716 176.600 -0.076 0.000 0.987 75 E CA 0.751 57.126 56.400 -0.042 0.000 0.799 75 E CB -0.015 29.663 29.700 -0.036 0.000 0.752 75 E HN 0.320 nan 8.360 nan 0.000 0.449 76 M N 0.435 119.981 119.600 -0.089 0.000 2.132 76 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 76 M C 2.609 178.875 176.300 -0.057 0.000 1.065 76 M CA 1.663 56.885 55.300 -0.129 0.000 1.122 76 M CB -0.150 32.361 32.600 -0.148 0.000 1.365 76 M HN 0.138 nan 8.290 nan 0.000 0.411 77 S N 0.289 115.979 115.700 -0.016 0.000 2.368 77 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 77 S C 1.644 176.237 174.600 -0.012 0.000 1.030 77 S CA 1.452 59.654 58.200 0.003 0.000 0.999 77 S CB -0.627 62.593 63.200 0.034 0.000 0.844 77 S HN 0.517 nan 8.310 nan 0.000 0.459 78 E N 0.716 120.905 120.200 -0.018 0.000 2.152 78 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 78 E C 2.278 178.860 176.600 -0.030 0.000 0.983 78 E CA 0.660 57.048 56.400 -0.020 0.000 0.818 78 E CB -0.089 29.600 29.700 -0.019 0.000 0.758 78 E HN 0.353 nan 8.360 nan 0.000 0.467 79 R N 1.213 121.685 120.500 -0.047 0.000 2.081 79 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 79 R C 2.150 178.427 176.300 -0.037 0.000 1.131 79 R CA 0.968 57.037 56.100 -0.052 0.000 0.960 79 R CB -0.758 29.491 30.300 -0.084 0.000 0.856 79 R HN 0.190 nan 8.270 nan 0.000 0.436 80 L N 0.390 121.592 121.223 -0.035 0.000 2.042 80 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 80 L C 2.023 178.876 176.870 -0.028 0.000 1.076 80 L CA 1.814 56.637 54.840 -0.029 0.000 0.749 80 L CB -0.486 41.551 42.059 -0.036 0.000 0.893 80 L HN 0.310 nan 8.230 nan 0.000 0.432 81 I N -0.940 119.616 120.570 -0.023 0.000 2.208 81 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 81 I C 2.197 178.303 176.117 -0.017 0.000 1.097 81 I CA 1.796 63.085 61.300 -0.017 0.000 1.363 81 I CB -0.848 37.145 38.000 -0.010 0.000 1.051 81 I HN 0.308 nan 8.210 nan 0.000 0.413 82 T N 1.377 115.919 114.554 -0.019 0.000 2.821 82 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 82 T C 1.758 176.447 174.700 -0.018 0.000 1.046 82 T CA 1.074 63.163 62.100 -0.018 0.000 1.139 82 T CB -0.251 68.604 68.868 -0.022 0.000 0.871 82 T HN 0.274 nan 8.240 nan 0.000 0.454 83 L N 0.571 121.783 121.223 -0.019 0.000 2.622 83 L HA 0.219 4.559 4.340 -0.000 0.000 0.233 83 L C 1.827 178.688 176.870 -0.015 0.000 1.156 83 L CA 0.387 55.217 54.840 -0.016 0.000 0.866 83 L CB -0.625 41.425 42.059 -0.015 0.000 0.980 83 L HN 0.492 nan 8.230 nan 0.000 0.448 84 G N -0.232 108.559 108.800 -0.016 0.000 2.132 84 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.234 84 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.234 84 G C 0.435 175.324 174.900 -0.019 0.000 0.989 84 G CA -0.179 44.912 45.100 -0.015 0.000 0.676 84 G HN 0.523 nan 8.290 nan 0.000 0.522 85 G N -0.862 107.922 108.800 -0.026 0.000 2.537 85 G HA2 0.799 4.758 3.960 -0.000 0.000 0.297 85 G HA3 0.799 4.758 3.960 -0.000 0.000 0.297 85 G C 0.061 174.936 174.900 -0.041 0.000 1.310 85 G CA 0.012 45.089 45.100 -0.039 0.000 1.027 85 G HN 1.626 nan 8.290 nan 0.000 0.505 86 A N 1.266 124.048 122.820 -0.063 0.000 2.483 86 A HA 0.684 5.004 4.320 -0.000 0.000 0.308 86 A C -2.349 175.175 177.584 -0.100 0.000 1.291 86 A CA -1.232 50.774 52.037 -0.052 0.000 0.774 86 A CB 1.046 20.030 19.000 -0.028 0.000 1.134 86 A HN 0.487 nan 8.150 nan 0.000 0.471 87 P HA 0.224 nan 4.420 nan 0.000 0.271 87 P C -0.479 176.836 177.300 0.026 0.000 1.218 87 P CA -0.031 63.020 63.100 -0.081 0.000 0.780 87 P CB 0.291 32.004 31.700 0.022 0.000 0.901 88 F N 1.201 121.240 119.950 0.148 0.000 2.629 88 F HA 0.054 4.581 4.527 -0.000 0.000 0.377 88 F C 1.681 177.606 175.800 0.209 0.000 1.101 88 F CA 0.791 58.881 58.000 0.150 0.000 1.301 88 F CB -0.530 38.639 39.000 0.281 0.000 1.062 88 F HN 0.384 nan 8.300 nan 0.000 0.583 89 S N -1.000 114.780 115.700 0.133 0.000 3.088 89 S HA 0.230 4.700 4.470 -0.000 0.000 0.249 89 S C -0.208 174.252 174.600 -0.234 0.000 0.877 89 S CA 0.003 58.241 58.200 0.062 0.000 1.184 89 S CB -0.426 62.842 63.200 0.114 0.000 1.170 89 S HN 0.741 nan 8.310 nan 0.000 0.603 90 T N -1.045 113.129 114.554 -0.633 0.000 2.906 90 T HA 0.653 5.003 4.350 -0.000 0.000 0.295 90 T C 0.974 175.104 174.700 -0.951 0.000 1.061 90 T CA -1.005 60.770 62.100 -0.542 0.000 1.000 90 T CB 1.146 69.852 68.868 -0.270 0.000 1.103 90 T HN 0.040 nan 8.240 nan 0.000 0.486 91 L N 0.708 121.658 121.223 -0.456 0.000 2.083 91 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 91 L C 2.876 179.636 176.870 -0.183 0.000 1.083 91 L CA 1.490 56.208 54.840 -0.203 0.000 0.752 91 L CB -0.569 41.506 42.059 0.026 0.000 0.899 91 L HN 0.834 nan 8.230 nan 0.000 0.433 92 K N 0.735 121.020 120.400 -0.191 0.000 2.044 92 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 92 K C 1.955 178.433 176.600 -0.203 0.000 1.049 92 K CA 1.794 57.993 56.287 -0.146 0.000 0.927 92 K CB -0.001 32.428 32.500 -0.118 0.000 0.713 92 K HN 0.296 nan 8.250 nan 0.000 0.443 93 E N -0.640 119.365 120.200 -0.325 0.000 2.110 93 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 93 E C 1.921 178.273 176.600 -0.414 0.000 0.988 93 E CA 1.196 57.341 56.400 -0.425 0.000 0.804 93 E CB -0.098 29.367 29.700 -0.393 0.000 0.745 93 E HN 0.256 nan 8.360 nan 0.000 0.458 94 F N 0.588 120.425 119.950 -0.187 0.000 2.075 94 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 94 F C 2.735 178.462 175.800 -0.123 0.000 1.113 94 F CA 0.843 58.770 58.000 -0.120 0.000 1.218 94 F CB -1.219 37.777 39.000 -0.007 0.000 0.984 94 F HN -0.070 nan 8.300 nan 0.000 0.472 95 S N -0.558 115.199 115.700 0.095 0.000 2.356 95 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 95 S C 1.960 176.543 174.600 -0.028 0.000 1.032 95 S CA 1.355 59.576 58.200 0.035 0.000 1.005 95 S CB -0.270 62.943 63.200 0.022 0.000 0.867 95 S HN 0.418 nan 8.310 nan 0.000 0.449 96 E N 0.503 120.654 120.200 -0.081 0.000 2.204 96 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 96 E C 1.587 178.121 176.600 -0.111 0.000 0.989 96 E CA 0.617 56.960 56.400 -0.095 0.000 0.824 96 E CB -0.020 29.613 29.700 -0.112 0.000 0.756 96 E HN 0.474 nan 8.360 nan 0.000 0.477 97 N N 0.201 118.796 118.700 -0.174 0.000 2.388 97 N HA -0.025 4.715 4.740 -0.000 0.000 0.176 97 N C 0.610 176.114 175.510 -0.010 0.000 1.062 97 N CA 0.068 53.030 53.050 -0.146 0.000 0.895 97 N CB 0.527 38.754 38.487 -0.434 0.000 1.018 97 N HN -0.085 nan 8.380 nan 0.000 0.456 98 S N 0.908 116.607 115.700 -0.001 0.000 2.564 98 S HA 0.069 4.539 4.470 -0.000 0.000 0.278 98 S C 1.122 175.705 174.600 -0.029 0.000 1.333 98 S CA -0.259 57.956 58.200 0.024 0.000 1.048 98 S CB 1.028 64.239 63.200 0.018 0.000 0.900 98 S HN 0.112 nan 8.310 nan 0.000 0.505 99 Q N 2.653 122.412 119.800 -0.069 0.000 2.425 99 Q HA 0.212 4.552 4.340 -0.000 0.000 0.204 99 Q C -0.163 175.626 176.000 -0.353 0.000 0.933 99 Q CA 0.233 55.935 55.803 -0.168 0.000 0.939 99 Q CB 0.047 28.732 28.738 -0.090 0.000 1.044 99 Q HN 0.617 nan 8.270 nan 0.000 0.513 100 L N 1.337 122.341 121.223 -0.365 0.000 2.350 100 L HA 0.299 4.639 4.340 -0.000 0.000 0.275 100 L C 0.403 177.176 176.870 -0.163 0.000 1.099 100 L CA -0.278 54.369 54.840 -0.321 0.000 0.808 100 L CB 0.707 42.599 42.059 -0.278 0.000 1.149 100 L HN -0.140 nan 8.230 nan 0.000 0.442 101 K N 2.826 123.144 120.400 -0.136 0.000 2.182 101 K HA 0.568 4.888 4.320 -0.000 0.000 0.262 101 K C -0.549 176.008 176.600 -0.071 0.000 0.957 101 K CA -0.651 55.584 56.287 -0.087 0.000 0.842 101 K CB 1.137 33.590 32.500 -0.079 0.000 1.099 101 K HN 0.691 nan 8.250 nan 0.000 0.438 102 E N 0.573 120.742 120.200 -0.051 0.000 2.191 102 E HA 0.563 4.913 4.350 -0.000 0.000 0.274 102 E C -0.370 176.200 176.600 -0.050 0.000 0.948 102 E CA -1.141 55.232 56.400 -0.045 0.000 0.802 102 E CB 1.920 31.606 29.700 -0.023 0.000 1.137 102 E HN 0.581 nan 8.360 nan 0.000 0.397 103 V N 0.016 119.890 119.914 -0.066 0.000 2.960 103 V HA 0.503 4.623 4.120 -0.000 0.000 0.315 103 V C -0.114 175.918 176.094 -0.104 0.000 1.087 103 V CA -1.179 61.075 62.300 -0.077 0.000 0.982 103 V CB 1.120 32.894 31.823 -0.083 0.000 1.039 103 V HN 0.566 nan 8.190 nan 0.000 0.437 104 L N 2.594 123.752 121.223 -0.108 0.000 2.483 104 L HA 0.400 4.740 4.340 -0.000 0.000 0.276 104 L C 1.372 178.066 176.870 -0.294 0.000 1.213 104 L CA 0.774 55.524 54.840 -0.150 0.000 0.843 104 L CB 0.064 42.059 42.059 -0.106 0.000 1.107 104 L HN 1.045 nan 8.230 nan 0.000 0.487 105 G N 0.925 109.413 108.800 -0.519 0.000 2.491 105 G HA2 0.280 4.240 3.960 -0.000 0.000 0.242 105 G HA3 0.280 4.240 3.960 -0.000 0.000 0.242 105 G C -0.881 173.430 174.900 -0.981 0.000 1.266 105 G CA -0.034 44.334 45.100 -1.220 0.000 0.844 105 G HN 0.713 nan 8.290 nan 0.000 0.571 106 D N 0.425 120.374 120.400 -0.751 0.000 2.763 106 D HA 0.186 4.826 4.640 -0.000 0.000 0.235 106 D C -0.060 176.223 176.300 -0.029 0.000 1.334 106 D CA -0.758 53.100 54.000 -0.238 0.000 0.950 106 D CB 0.815 41.535 40.800 -0.133 0.000 1.433 106 D HN 0.264 nan 8.370 nan 0.000 0.580 107 Y N 1.889 122.347 120.300 0.264 0.000 2.571 107 Y HA 0.066 4.616 4.550 -0.000 0.000 0.294 107 Y C 1.778 177.749 175.900 0.119 0.000 1.141 107 Y CA 0.475 58.714 58.100 0.232 0.000 1.308 107 Y CB -0.016 38.539 38.460 0.160 0.000 1.002 107 Y HN 0.417 nan 8.280 nan 0.000 0.551 108 N N -0.312 118.509 118.700 0.202 0.000 2.412 108 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 108 N C 0.082 175.638 175.510 0.076 0.000 1.101 108 N CA 0.219 53.342 53.050 0.121 0.000 0.881 108 N CB 0.249 38.789 38.487 0.087 0.000 0.969 108 N HN 0.014 nan 8.380 nan 0.000 0.459 109 V N 2.508 122.460 119.914 0.063 0.000 2.673 109 V HA -0.028 4.092 4.120 -0.000 0.000 0.303 109 V C 1.261 177.384 176.094 0.050 0.000 1.046 109 V CA -0.096 62.224 62.300 0.033 0.000 1.126 109 V CB 0.479 32.305 31.823 0.006 0.000 0.934 109 V HN 0.289 nan 8.190 nan 0.000 0.487 110 T N 2.927 117.496 114.554 0.025 0.000 2.828 110 T HA 0.291 4.641 4.350 -0.000 0.000 0.290 110 T C 1.292 175.998 174.700 0.010 0.000 1.019 110 T CA -0.690 61.426 62.100 0.026 0.000 1.031 110 T CB 0.723 69.596 68.868 0.009 0.000 1.001 110 T HN 0.282 nan 8.240 nan 0.000 0.531 111 I N 1.102 121.682 120.570 0.017 0.000 2.151 111 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 111 I C 2.541 178.590 176.117 -0.113 0.000 1.080 111 I CA 1.796 63.083 61.300 -0.023 0.000 1.339 111 I CB -1.313 36.695 38.000 0.013 0.000 1.039 111 I HN 0.825 nan 8.210 nan 0.000 0.409 112 E N 0.309 120.456 120.200 -0.090 0.000 2.204 112 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 112 E C 1.986 178.520 176.600 -0.110 0.000 0.989 112 E CA 0.809 57.139 56.400 -0.117 0.000 0.824 112 E CB -0.036 29.623 29.700 -0.069 0.000 0.756 112 E HN 0.585 nan 8.360 nan 0.000 0.477 113 E N 0.593 120.747 120.200 -0.077 0.000 2.107 113 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 113 E C 2.167 178.711 176.600 -0.094 0.000 0.982 113 E CA 0.555 56.912 56.400 -0.072 0.000 0.809 113 E CB 0.114 29.787 29.700 -0.044 0.000 0.756 113 E HN 0.188 nan 8.360 nan 0.000 0.459 114 Q N 0.513 120.255 119.800 -0.096 0.000 2.079 114 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 114 Q C 2.431 178.320 176.000 -0.185 0.000 0.974 114 Q CA 0.933 56.670 55.803 -0.109 0.000 0.840 114 Q CB -0.169 28.531 28.738 -0.063 0.000 0.898 114 Q HN 0.377 nan 8.270 nan 0.000 0.430 115 L N 0.201 121.268 121.223 -0.260 0.000 2.083 115 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 115 L C 2.487 179.197 176.870 -0.267 0.000 1.083 115 L CA 1.054 55.679 54.840 -0.359 0.000 0.752 115 L CB -0.736 41.011 42.059 -0.520 0.000 0.899 115 L HN 0.135 nan 8.230 nan 0.000 0.433 116 A N 0.042 122.747 122.820 -0.192 0.000 1.933 116 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 116 A C 2.407 179.905 177.584 -0.143 0.000 1.175 116 A CA 1.271 53.223 52.037 -0.141 0.000 0.628 116 A CB -0.417 18.523 19.000 -0.099 0.000 0.814 116 A HN 0.308 nan 8.150 nan 0.000 0.444 117 R N -0.589 119.822 120.500 -0.148 0.000 2.081 117 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 117 R C 2.083 178.264 176.300 -0.198 0.000 1.131 117 R CA 1.527 57.542 56.100 -0.141 0.000 0.960 117 R CB -0.690 29.537 30.300 -0.121 0.000 0.856 117 R HN 0.430 nan 8.270 nan 0.000 0.436 118 V N 0.719 120.463 119.914 -0.284 0.000 2.295 118 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 118 V C 2.492 178.227 176.094 -0.598 0.000 1.049 118 V CA 1.561 63.558 62.300 -0.506 0.000 1.024 118 V CB -0.475 31.009 31.823 -0.565 0.000 0.648 118 V HN 0.095 nan 8.190 nan 0.000 0.447 119 V N 0.317 120.008 119.914 -0.372 0.000 2.324 119 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 119 V C 3.004 179.054 176.094 -0.073 0.000 1.060 119 V CA 2.675 64.865 62.300 -0.184 0.000 1.042 119 V CB -1.117 30.644 31.823 -0.103 0.000 0.650 119 V HN 0.779 nan 8.190 nan 0.000 0.450 120 E N -0.658 119.491 120.200 -0.085 0.000 2.077 120 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 120 E C 2.209 178.825 176.600 0.026 0.000 0.989 120 E CA 1.744 58.130 56.400 -0.023 0.000 0.800 120 E CB -0.845 28.828 29.700 -0.044 0.000 0.746 120 E HN 0.464 nan 8.360 nan 0.000 0.452 121 V N 0.073 119.977 119.914 -0.016 0.000 2.295 121 V HA -0.176 3.943 4.120 -0.000 0.000 0.246 121 V C 2.424 178.682 176.094 0.274 0.000 1.049 121 V CA 1.782 64.130 62.300 0.081 0.000 1.024 121 V CB -0.715 31.111 31.823 0.006 0.000 0.648 121 V HN 0.561 nan 8.190 nan 0.000 0.447 122 F N 0.755 120.696 119.950 -0.015 0.000 2.171 122 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 122 F C 2.562 178.345 175.800 -0.028 0.000 1.090 122 F CA 1.014 58.998 58.000 -0.027 0.000 1.293 122 F CB -0.993 37.981 39.000 -0.043 0.000 1.013 122 F HN 0.108 nan 8.300 nan 0.000 0.486 123 R N -1.092 119.520 120.500 0.186 0.000 2.083 123 R HA -0.242 4.098 4.340 -0.000 0.000 0.237 123 R C 2.175 178.497 176.300 0.037 0.000 1.137 123 R CA 1.833 57.986 56.100 0.088 0.000 0.951 123 R CB -1.087 29.257 30.300 0.074 0.000 0.851 123 R HN 0.308 nan 8.270 nan 0.000 0.434 124 Y N 1.846 122.130 120.300 -0.027 0.000 2.097 124 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 124 Y C 2.052 177.852 175.900 -0.166 0.000 1.152 124 Y CA 1.661 59.718 58.100 -0.070 0.000 1.136 124 Y CB -0.445 37.986 38.460 -0.048 0.000 0.975 124 Y HN -0.062 nan 8.280 nan 0.000 0.498 125 L N -0.079 121.007 121.223 -0.228 0.000 2.079 125 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 125 L C 2.803 179.119 176.870 -0.923 0.000 1.081 125 L CA 1.208 55.638 54.840 -0.683 0.000 0.752 125 L CB -1.111 40.628 42.059 -0.533 0.000 0.896 125 L HN 0.375 nan 8.230 nan 0.000 0.433 126 A N 0.092 122.661 122.820 -0.419 0.000 1.902 126 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 126 A C 2.549 180.010 177.584 -0.205 0.000 1.181 126 A CA 1.769 53.684 52.037 -0.204 0.000 0.623 126 A CB -0.660 18.302 19.000 -0.064 0.000 0.818 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 A N -0.645 122.012 122.820 -0.271 0.000 1.930 127 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 127 A C 2.106 179.495 177.584 -0.325 0.000 1.175 127 A CA 1.611 53.497 52.037 -0.253 0.000 0.627 127 A CB -0.566 18.289 19.000 -0.242 0.000 0.815 127 A HN 0.662 nan 8.150 nan 0.000 0.443 128 L N -1.270 119.628 121.223 -0.541 0.000 2.046 128 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 128 L C 2.034 178.777 176.870 -0.210 0.000 1.077 128 L CA 1.909 56.471 54.840 -0.463 0.000 0.747 128 L CB -0.726 40.965 42.059 -0.614 0.000 0.896 128 L HN 0.332 nan 8.230 nan 0.000 0.432 129 F N -0.545 119.312 119.950 -0.155 0.000 2.186 129 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 129 F C 2.656 178.354 175.800 -0.170 0.000 1.090 129 F CA 1.113 59.071 58.000 -0.071 0.000 1.307 129 F CB -1.349 37.694 39.000 0.072 0.000 1.019 129 F HN 0.222 nan 8.300 nan 0.000 0.489 130 Q N 1.266 121.080 119.800 0.022 0.000 2.061 130 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 130 Q C 1.995 177.966 176.000 -0.048 0.000 0.984 130 Q CA 1.975 57.758 55.803 -0.032 0.000 0.846 130 Q CB -0.322 28.371 28.738 -0.074 0.000 0.902 130 Q HN 0.323 nan 8.270 nan 0.000 0.421 131 K N -1.065 119.259 120.400 -0.128 0.000 2.097 131 K HA -0.048 4.271 4.320 -0.000 0.000 0.206 131 K C 2.027 178.475 176.600 -0.255 0.000 1.049 131 K CA 1.013 57.213 56.287 -0.145 0.000 0.933 131 K CB -0.415 31.999 32.500 -0.144 0.000 0.717 131 K HN 0.397 nan 8.250 nan 0.000 0.442 132 G N 1.141 109.618 108.800 -0.538 0.000 2.418 132 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 132 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 132 G C 1.345 175.837 174.900 -0.680 0.000 1.158 132 G CA 0.432 44.812 45.100 -1.201 0.000 0.771 132 G HN 0.235 nan 8.290 nan 0.000 0.545 133 F N 1.881 121.559 119.950 -0.454 0.000 2.051 133 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 133 F C 2.392 178.130 175.800 -0.104 0.000 1.122 133 F CA 2.026 59.946 58.000 -0.132 0.000 1.201 133 F CB -0.057 38.910 39.000 -0.056 0.000 0.978 133 F HN 0.069 nan 8.300 nan 0.000 0.472 134 D N 0.080 120.562 120.400 0.136 0.000 2.104 134 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 134 D C 2.530 178.791 176.300 -0.065 0.000 0.994 134 D CA 1.708 55.739 54.000 0.053 0.000 0.830 134 D CB -0.695 40.147 40.800 0.069 0.000 0.959 134 D HN 0.243 nan 8.370 nan 0.000 0.452 135 V N 1.483 121.340 119.914 -0.095 0.000 2.261 135 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 135 V C 2.707 178.746 176.094 -0.092 0.000 1.047 135 V CA 2.112 64.359 62.300 -0.088 0.000 1.015 135 V CB -0.769 31.001 31.823 -0.089 0.000 0.642 135 V HN 0.278 nan 8.190 nan 0.000 0.446 136 S N 0.131 115.765 115.700 -0.111 0.000 2.382 136 S HA -0.289 4.181 4.470 -0.000 0.000 0.228 136 S C 1.811 176.319 174.600 -0.152 0.000 1.027 136 S CA 1.759 59.907 58.200 -0.088 0.000 0.991 136 S CB -0.627 62.560 63.200 -0.023 0.000 0.823 136 S HN 0.632 nan 8.310 nan 0.000 0.469 137 D N 2.268 122.514 120.400 -0.256 0.000 2.092 137 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 137 D C 2.362 178.578 176.300 -0.140 0.000 0.994 137 D CA 2.227 56.062 54.000 -0.275 0.000 0.828 137 D CB -0.693 39.881 40.800 -0.377 0.000 0.963 137 D HN 0.676 nan 8.370 nan 0.000 0.450 138 E N 0.421 120.562 120.200 -0.100 0.000 2.268 138 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 138 E C 1.790 178.359 176.600 -0.051 0.000 0.995 138 E CA 1.319 57.684 56.400 -0.060 0.000 0.836 138 E CB -0.699 28.975 29.700 -0.043 0.000 0.763 138 E HN 0.614 nan 8.360 nan 0.000 0.491 139 E N -1.583 118.583 120.200 -0.057 0.000 2.474 139 E HA 0.318 4.668 4.350 -0.000 0.000 0.195 139 E C 1.123 177.697 176.600 -0.044 0.000 1.039 139 E CA 0.090 56.465 56.400 -0.042 0.000 0.881 139 E CB 0.682 30.362 29.700 -0.033 0.000 0.970 139 E HN 0.543 nan 8.360 nan 0.000 0.486 140 G N 2.852 111.617 108.800 -0.059 0.000 2.143 140 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 140 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 140 G C -0.097 174.770 174.900 -0.055 0.000 0.991 140 G CA 0.395 45.461 45.100 -0.056 0.000 0.689 140 G HN 0.274 nan 8.290 nan 0.000 0.522 141 D N 0.913 121.278 120.400 -0.059 0.000 2.494 141 D HA 0.489 5.129 4.640 -0.000 0.000 0.217 141 D C 1.809 178.070 176.300 -0.065 0.000 1.153 141 D CA 0.328 54.299 54.000 -0.047 0.000 0.954 141 D CB 0.154 40.938 40.800 -0.027 0.000 1.034 141 D HN 0.264 nan 8.370 nan 0.000 0.518 142 S N 1.114 116.774 115.700 -0.067 0.000 2.428 142 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 142 S C 2.003 176.568 174.600 -0.059 0.000 1.014 142 S CA 0.345 58.498 58.200 -0.078 0.000 0.957 142 S CB -0.140 63.024 63.200 -0.061 0.000 0.784 142 S HN 0.281 nan 8.310 nan 0.000 0.499 143 V N 2.530 122.417 119.914 -0.046 0.000 2.237 143 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 143 V C 2.877 178.939 176.094 -0.053 0.000 1.046 143 V CA 2.397 64.670 62.300 -0.045 0.000 1.007 143 V CB -1.581 30.217 31.823 -0.042 0.000 0.638 143 V HN 0.549 nan 8.190 nan 0.000 0.445 144 T N 0.138 114.667 114.554 -0.042 0.000 2.699 144 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 144 T C 1.906 176.636 174.700 0.050 0.000 1.036 144 T CA 1.834 63.919 62.100 -0.025 0.000 1.147 144 T CB -0.584 68.316 68.868 0.053 0.000 0.862 144 T HN 0.537 nan 8.240 nan 0.000 0.446 145 N N 0.801 119.506 118.700 0.008 0.000 2.094 145 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 145 N C 1.687 177.233 175.510 0.060 0.000 1.023 145 N CA 1.893 54.907 53.050 -0.059 0.000 0.857 145 N CB -0.206 38.104 38.487 -0.296 0.000 1.013 145 N HN 0.412 nan 8.380 nan 0.000 0.426 146 D N -0.049 120.359 120.400 0.015 0.000 2.123 146 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 146 D C 2.221 178.508 176.300 -0.022 0.000 0.976 146 D CA 0.643 54.662 54.000 0.032 0.000 0.831 146 D CB 0.112 40.911 40.800 -0.001 0.000 0.974 146 D HN 0.259 nan 8.370 nan 0.000 0.469 147 I N -0.122 120.382 120.570 -0.110 0.000 2.087 147 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 147 I C 1.806 177.693 176.117 -0.384 0.000 1.054 147 I CA 1.035 62.177 61.300 -0.263 0.000 1.311 147 I CB -0.363 37.413 38.000 -0.373 0.000 1.024 147 I HN 0.072 nan 8.210 nan 0.000 0.402 148 F N 0.816 120.642 119.950 -0.208 0.000 2.126 148 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 148 F C 2.367 178.049 175.800 -0.197 0.000 1.096 148 F CA 1.892 59.727 58.000 -0.276 0.000 1.255 148 F CB -0.973 38.009 39.000 -0.031 0.000 0.997 148 F HN 0.147 nan 8.300 nan 0.000 0.479 149 N N 0.299 119.103 118.700 0.174 0.000 2.120 149 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 149 N C 1.821 177.308 175.510 -0.038 0.000 1.024 149 N CA 1.187 54.303 53.050 0.110 0.000 0.852 149 N CB -0.304 38.316 38.487 0.222 0.000 1.003 149 N HN 0.050 nan 8.380 nan 0.000 0.424 150 V N 0.542 120.406 119.914 -0.083 0.000 2.358 150 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 150 V C 2.297 178.286 176.094 -0.176 0.000 1.047 150 V CA 1.760 64.003 62.300 -0.095 0.000 1.035 150 V CB -1.048 30.738 31.823 -0.062 0.000 0.658 150 V HN 0.423 nan 8.190 nan 0.000 0.452 151 A N -0.303 122.245 122.820 -0.453 0.000 1.877 151 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 151 A C 2.354 179.727 177.584 -0.352 0.000 1.186 151 A CA 2.142 53.652 52.037 -0.879 0.000 0.620 151 A CB -0.514 17.357 19.000 -1.881 0.000 0.822 151 A HN 0.479 nan 8.150 nan 0.000 0.443 152 K N -0.350 119.950 120.400 -0.167 0.000 2.063 152 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 152 K C 2.193 178.796 176.600 0.005 0.000 1.048 152 K CA 1.260 57.603 56.287 0.093 0.000 0.928 152 K CB -0.334 32.215 32.500 0.083 0.000 0.713 152 K HN 0.389 nan 8.250 nan 0.000 0.442 153 A N 0.377 123.171 122.820 -0.044 0.000 1.883 153 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 153 A C 2.202 179.760 177.584 -0.043 0.000 1.186 153 A CA 2.287 54.300 52.037 -0.040 0.000 0.624 153 A CB -0.869 18.106 19.000 -0.041 0.000 0.822 153 A HN 0.424 nan 8.150 nan 0.000 0.444 154 S N -0.757 114.915 115.700 -0.047 0.000 2.357 154 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 154 S C 1.924 176.404 174.600 -0.200 0.000 1.031 154 S CA 1.163 59.295 58.200 -0.112 0.000 0.982 154 S CB -0.415 62.798 63.200 0.022 0.000 0.853 154 S HN 0.356 nan 8.310 nan 0.000 0.458 155 I N 2.178 122.714 120.570 -0.056 0.000 2.194 155 I HA -0.165 4.005 4.170 -0.000 0.000 0.246 155 I C 2.342 178.447 176.117 -0.021 0.000 1.093 155 I CA 1.581 62.820 61.300 -0.102 0.000 1.355 155 I CB -1.524 36.436 38.000 -0.067 0.000 1.046 155 I HN 0.484 nan 8.210 nan 0.000 0.413 156 E N 0.299 120.506 120.200 0.012 0.000 2.107 156 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 156 E C 2.183 178.863 176.600 0.133 0.000 0.982 156 E CA 0.727 57.169 56.400 0.070 0.000 0.809 156 E CB -0.075 29.648 29.700 0.038 0.000 0.756 156 E HN 0.405 nan 8.360 nan 0.000 0.459 157 K N 0.409 120.858 120.400 0.081 0.000 2.057 157 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 157 K C 2.049 178.785 176.600 0.227 0.000 1.049 157 K CA 1.257 57.665 56.287 0.201 0.000 0.931 157 K CB 0.007 32.547 32.500 0.066 0.000 0.714 157 K HN 0.187 nan 8.250 nan 0.000 0.440 158 H N 0.548 119.729 119.070 0.185 0.000 2.387 158 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 158 H C 2.179 177.637 175.328 0.218 0.000 1.090 158 H CA 1.467 57.627 56.048 0.186 0.000 1.332 158 H CB -0.260 29.558 29.762 0.093 0.000 1.386 158 H HN 0.240 nan 8.280 nan 0.000 0.516 159 I N -0.198 120.577 120.570 0.343 0.000 2.179 159 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 159 I C 2.665 178.930 176.117 0.246 0.000 1.088 159 I CA 1.339 62.803 61.300 0.273 0.000 1.357 159 I CB -0.350 37.783 38.000 0.222 0.000 1.051 159 I HN 0.290 nan 8.210 nan 0.000 0.409 160 W N 1.965 123.338 121.300 0.121 0.000 2.318 160 W HA -0.265 4.395 4.660 -0.000 0.000 0.313 160 W C 2.286 178.884 176.519 0.133 0.000 1.221 160 W CA 1.628 59.033 57.345 0.100 0.000 1.266 160 W CB -0.517 28.985 29.460 0.071 0.000 1.150 160 W HN 0.007 nan 8.180 nan 0.000 0.496 161 M N 0.029 119.378 119.600 -0.419 0.000 2.099 161 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 161 M C 2.302 178.543 176.300 -0.099 0.000 1.067 161 M CA 1.731 56.703 55.300 -0.547 0.000 1.124 161 M CB -0.905 31.491 32.600 -0.340 0.000 1.353 161 M HN 0.082 nan 8.290 nan 0.000 0.410 162 L N -0.118 121.143 121.223 0.063 0.000 2.046 162 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 162 L C 2.816 179.677 176.870 -0.015 0.000 1.077 162 L CA 1.143 56.009 54.840 0.045 0.000 0.747 162 L CB -0.632 41.430 42.059 0.005 0.000 0.896 162 L HN 0.348 nan 8.230 nan 0.000 0.432 163 Q N -0.449 119.361 119.800 0.017 0.000 2.119 163 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 163 Q C 2.416 178.439 176.000 0.039 0.000 0.972 163 Q CA 1.632 57.456 55.803 0.034 0.000 0.847 163 Q CB -0.320 28.471 28.738 0.089 0.000 0.903 163 Q HN 0.554 nan 8.270 nan 0.000 0.433 164 A N 0.993 123.824 122.820 0.019 0.000 1.877 164 A HA -0.228 4.091 4.320 -0.000 0.000 0.216 164 A C 2.068 179.676 177.584 0.039 0.000 1.186 164 A CA 1.793 53.850 52.037 0.032 0.000 0.620 164 A CB -0.502 18.469 19.000 -0.048 0.000 0.822 164 A HN 0.355 nan 8.150 nan 0.000 0.443 165 E N 0.321 120.550 120.200 0.048 0.000 2.097 165 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 165 E C 1.529 178.157 176.600 0.046 0.000 1.000 165 E CA 1.389 57.852 56.400 0.105 0.000 0.804 165 E CB -0.415 29.419 29.700 0.223 0.000 0.740 165 E HN 0.587 nan 8.360 nan 0.000 0.454 166 L N -0.644 120.579 121.223 -0.001 0.000 2.650 166 L HA 0.166 4.505 4.340 -0.000 0.000 0.235 166 L C 1.288 178.164 176.870 0.011 0.000 1.149 166 L CA 0.347 55.176 54.840 -0.017 0.000 0.887 166 L CB -0.468 41.562 42.059 -0.048 0.000 1.021 166 L HN 0.471 nan 8.230 nan 0.000 0.441 167 G N 0.224 109.043 108.800 0.032 0.000 2.176 167 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 167 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 167 G C 0.044 174.972 174.900 0.046 0.000 1.024 167 G CA 0.073 45.199 45.100 0.042 0.000 0.755 167 G HN 0.485 nan 8.290 nan 0.000 0.507 168 Q N -0.973 118.859 119.800 0.053 0.000 2.458 168 Q HA 0.758 5.098 4.340 -0.000 0.000 0.282 168 Q C 0.320 176.375 176.000 0.092 0.000 1.106 168 Q CA -0.479 55.359 55.803 0.058 0.000 0.814 168 Q CB 1.972 30.734 28.738 0.040 0.000 1.425 168 Q HN 0.750 nan 8.270 nan 0.000 0.437 169 A N 1.202 124.074 122.820 0.087 0.000 2.366 169 A HA 0.272 4.592 4.320 -0.000 0.000 0.249 169 A C -1.809 175.850 177.584 0.125 0.000 1.084 169 A CA -0.964 51.139 52.037 0.110 0.000 0.794 169 A CB -0.331 18.713 19.000 0.073 0.000 1.034 169 A HN 0.526 nan 8.150 nan 0.000 0.491 170 P HA -0.121 nan 4.420 nan 0.000 0.215 170 P C -0.211 177.148 177.300 0.099 0.000 1.153 170 P CA 1.313 64.512 63.100 0.165 0.000 0.853 170 P CB -0.139 31.672 31.700 0.185 0.000 0.788 171 K N -1.719 118.722 120.400 0.069 0.000 3.148 171 K HA -0.182 4.138 4.320 -0.000 0.000 0.267 171 K C -0.049 176.574 176.600 0.038 0.000 0.996 171 K CA -0.075 56.238 56.287 0.044 0.000 0.737 171 K CB -2.229 30.294 32.500 0.039 0.000 1.308 171 K HN 0.239 nan 8.250 nan 0.000 0.470 172 L N 0.000 121.245 121.223 0.037 0.000 2.949 172 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 172 L CA 0.000 54.856 54.840 0.027 0.000 0.813 172 L CB 0.000 42.073 42.059 0.023 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502