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 2ft9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PFNGTWQVYS QENYEAFLRA VGLPEDIINV AKDINPIIEI QQNGDNFVVT DATA SEQUENCE SKTPNQSVTN SFTIGKEAEI TSMGGKKIKC TVVLEGGKLV SKTDQFSHIQ DATA SEQUENCE EVKGNEMVET LTVGGATLIR RSKRV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.230 177.300 -0.116 0.000 1.155 1 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 1 P CB 0.000 31.533 31.700 -0.279 0.000 0.726 2 F N 0.725 120.825 119.950 0.250 0.000 2.582 2 F HA 0.188 4.722 4.527 0.012 0.000 0.290 2 F C 0.503 176.604 175.800 0.501 0.000 1.115 2 F CA -0.346 57.861 58.000 0.345 0.000 1.445 2 F CB -0.742 38.449 39.000 0.318 0.000 1.126 2 F HN -0.135 nan 8.300 nan 0.000 0.574 3 N N 1.000 119.969 118.700 0.450 0.000 2.292 3 N HA 0.342 5.085 4.740 0.006 0.000 0.258 3 N C 0.264 175.920 175.510 0.243 0.000 1.261 3 N CA 1.280 54.504 53.050 0.290 0.000 0.845 3 N CB 0.091 38.654 38.487 0.126 0.000 1.064 3 N HN 0.418 nan 8.380 nan 0.000 0.471 4 G N -0.133 108.746 108.800 0.131 0.000 2.347 4 G HA2 0.115 4.079 3.960 0.006 0.000 0.321 4 G HA3 0.115 4.079 3.960 0.006 0.000 0.321 4 G C -1.250 173.511 174.900 -0.232 0.000 1.412 4 G CA -1.064 43.924 45.100 -0.185 0.000 0.990 4 G HN 0.432 nan 8.290 nan 0.000 0.637 5 T N 1.312 115.671 114.554 -0.325 0.000 2.739 5 T HA 0.435 4.789 4.350 0.006 0.000 0.298 5 T C -0.659 173.873 174.700 -0.280 0.000 0.929 5 T CA 0.343 62.334 62.100 -0.181 0.000 1.014 5 T CB 0.011 68.810 68.868 -0.115 0.000 0.914 5 T HN 0.393 nan 8.240 nan 0.000 0.509 6 W N 2.768 124.109 121.300 0.069 0.000 2.314 6 W HA 0.482 5.143 4.660 0.001 0.000 0.310 6 W C 0.395 176.952 176.519 0.065 0.000 1.075 6 W CA -0.946 56.444 57.345 0.075 0.000 1.253 6 W CB 0.807 30.322 29.460 0.092 0.000 1.238 6 W HN 0.382 nan 8.180 nan 0.000 0.440 7 Q N 2.962 122.920 119.800 0.264 0.000 2.368 7 Q HA 0.370 4.714 4.340 0.006 0.000 0.256 7 Q C -0.827 175.303 176.000 0.217 0.000 0.980 7 Q CA -0.453 55.464 55.803 0.189 0.000 0.887 7 Q CB 1.078 29.890 28.738 0.125 0.000 1.221 7 Q HN 0.380 nan 8.270 nan 0.000 0.458 8 V N 6.964 126.961 119.914 0.139 0.000 2.540 8 V HA -0.055 4.069 4.120 0.006 0.000 0.297 8 V C 0.347 176.496 176.094 0.091 0.000 1.024 8 V CA 0.749 63.080 62.300 0.052 0.000 1.105 8 V CB -0.534 31.267 31.823 -0.038 0.000 0.938 8 V HN 0.943 nan 8.190 nan 0.000 0.482 9 Y N 2.632 122.944 120.300 0.019 0.000 2.483 9 Y HA 0.514 5.067 4.550 0.004 0.000 0.258 9 Y C 0.876 176.776 175.900 0.000 0.000 1.083 9 Y CA 0.056 58.166 58.100 0.017 0.000 1.283 9 Y CB 0.493 38.970 38.460 0.029 0.000 1.178 9 Y HN 0.483 nan 8.280 nan 0.000 0.515 10 S N 1.227 116.579 115.700 -0.580 0.000 2.619 10 S HA 0.448 4.922 4.470 0.006 0.000 0.280 10 S C -1.509 172.874 174.600 -0.361 0.000 1.150 10 S CA -0.590 57.361 58.200 -0.415 0.000 0.978 10 S CB 1.221 64.104 63.200 -0.528 0.000 1.041 10 S HN 0.363 nan 8.310 nan 0.000 0.485 11 Q N 3.228 122.889 119.800 -0.231 0.000 2.771 11 Q HA 0.296 4.639 4.340 0.006 0.000 0.247 11 Q C -1.174 174.755 176.000 -0.118 0.000 0.986 11 Q CA -0.385 55.252 55.803 -0.277 0.000 0.713 11 Q CB 1.644 30.133 28.738 -0.414 0.000 1.241 11 Q HN 0.640 nan 8.270 nan 0.000 0.488 12 E N 1.078 121.205 120.200 -0.122 0.000 2.301 12 E HA 0.079 4.432 4.350 0.006 0.000 0.275 12 E C 0.124 176.725 176.600 0.002 0.000 1.030 12 E CA -0.272 56.103 56.400 -0.043 0.000 0.852 12 E CB 0.529 30.195 29.700 -0.058 0.000 1.060 12 E HN 0.470 nan 8.360 nan 0.000 0.401 13 N N 1.481 120.212 118.700 0.052 0.000 2.708 13 N HA -0.300 4.444 4.740 0.006 0.000 0.249 13 N C -0.091 175.533 175.510 0.190 0.000 1.097 13 N CA 0.412 53.516 53.050 0.091 0.000 0.710 13 N CB -0.764 37.760 38.487 0.061 0.000 1.032 13 N HN 0.578 nan 8.380 nan 0.000 0.551 14 Y N 0.539 120.857 120.300 0.029 0.000 2.184 14 Y HA -0.024 4.531 4.550 0.007 0.000 0.290 14 Y C 2.204 178.186 175.900 0.137 0.000 1.129 14 Y CA 2.165 60.310 58.100 0.075 0.000 1.144 14 Y CB -0.639 37.836 38.460 0.025 0.000 0.995 14 Y HN 0.486 nan 8.280 nan 0.000 0.513 15 E N -0.049 120.208 120.200 0.095 0.000 2.048 15 E HA -0.273 4.081 4.350 0.006 0.000 0.202 15 E C 2.227 178.831 176.600 0.007 0.000 1.021 15 E CA 1.840 58.228 56.400 -0.020 0.000 0.825 15 E CB -0.422 29.280 29.700 0.003 0.000 0.756 15 E HN 0.423 nan 8.360 nan 0.000 0.454 16 A N -0.153 122.705 122.820 0.065 0.000 2.070 16 A HA -0.126 4.198 4.320 0.006 0.000 0.220 16 A C 1.964 179.599 177.584 0.086 0.000 1.159 16 A CA 1.195 53.267 52.037 0.058 0.000 0.656 16 A CB -0.765 18.274 19.000 0.066 0.000 0.800 16 A HN 0.564 nan 8.150 nan 0.000 0.453 17 F N 0.259 120.219 119.950 0.015 0.000 2.149 17 F HA -0.005 4.527 4.527 0.007 0.000 0.294 17 F C 1.755 177.553 175.800 -0.005 0.000 1.095 17 F CA 1.351 59.373 58.000 0.037 0.000 1.276 17 F CB -0.251 38.820 39.000 0.118 0.000 1.023 17 F HN 0.114 nan 8.300 nan 0.000 0.480 18 L N 0.276 121.443 121.223 -0.094 0.000 2.079 18 L HA -0.216 4.128 4.340 0.006 0.000 0.210 18 L C 2.644 179.372 176.870 -0.237 0.000 1.081 18 L CA 1.640 56.331 54.840 -0.248 0.000 0.752 18 L CB -0.613 41.294 42.059 -0.254 0.000 0.896 18 L HN 0.123 nan 8.230 nan 0.000 0.433 19 R N -0.108 120.295 120.500 -0.161 0.000 2.115 19 R HA -0.095 4.249 4.340 0.006 0.000 0.226 19 R C 2.219 178.438 176.300 -0.137 0.000 1.100 19 R CA 1.177 57.204 56.100 -0.122 0.000 0.980 19 R CB -0.133 30.124 30.300 -0.073 0.000 0.875 19 R HN 0.334 nan 8.270 nan 0.000 0.445 20 A N -0.256 122.458 122.820 -0.176 0.000 2.067 20 A HA 0.018 4.341 4.320 0.006 0.000 0.217 20 A C 1.986 179.430 177.584 -0.234 0.000 1.156 20 A CA 0.677 52.612 52.037 -0.170 0.000 0.683 20 A CB -0.022 18.897 19.000 -0.134 0.000 0.808 20 A HN 0.187 nan 8.150 nan 0.000 0.455 21 V N -0.638 119.051 119.914 -0.375 0.000 2.867 21 V HA 0.021 4.144 4.120 0.006 0.000 0.260 21 V C 2.026 178.009 176.094 -0.185 0.000 1.099 21 V CA 1.581 63.681 62.300 -0.333 0.000 1.122 21 V CB -0.959 30.607 31.823 -0.429 0.000 0.708 21 V HN 1.055 nan 8.190 nan 0.000 0.490 22 G N -0.537 108.169 108.800 -0.157 0.000 2.176 22 G HA2 -0.227 3.737 3.960 0.006 0.000 0.232 22 G HA3 -0.227 3.737 3.960 0.006 0.000 0.232 22 G C 0.095 174.943 174.900 -0.087 0.000 0.986 22 G CA 0.073 45.112 45.100 -0.102 0.000 0.643 22 G HN 0.436 nan 8.290 nan 0.000 0.522 23 L N 2.607 123.769 121.223 -0.102 0.000 2.461 23 L HA 0.366 4.710 4.340 0.006 0.000 0.272 23 L C -0.961 175.867 176.870 -0.070 0.000 1.197 23 L CA -1.621 53.169 54.840 -0.082 0.000 0.836 23 L CB 0.379 42.384 42.059 -0.091 0.000 1.105 23 L HN 0.035 nan 8.230 nan 0.000 0.477 24 P HA 0.047 nan 4.420 nan 0.000 0.272 24 P C -0.163 177.109 177.300 -0.047 0.000 1.223 24 P CA -0.353 62.720 63.100 -0.045 0.000 0.784 24 P CB 0.655 32.334 31.700 -0.035 0.000 0.923 25 E N 0.929 121.105 120.200 -0.041 0.000 2.209 25 E HA -0.217 4.136 4.350 0.006 0.000 0.196 25 E C 1.420 178.000 176.600 -0.034 0.000 0.993 25 E CA 0.988 57.365 56.400 -0.039 0.000 0.819 25 E CB -0.660 29.022 29.700 -0.030 0.000 0.745 25 E HN 0.590 nan 8.360 nan 0.000 0.477 26 D N 0.806 121.189 120.400 -0.029 0.000 2.149 26 D HA -0.188 4.455 4.640 0.006 0.000 0.194 26 D C 1.884 178.168 176.300 -0.027 0.000 1.001 26 D CA 1.142 55.128 54.000 -0.024 0.000 0.849 26 D CB 0.032 40.820 40.800 -0.021 0.000 0.939 26 D HN 0.239 nan 8.370 nan 0.000 0.449 27 I N 0.081 120.629 120.570 -0.036 0.000 2.731 27 I HA -0.077 4.096 4.170 0.006 0.000 0.260 27 I C 2.461 178.543 176.117 -0.057 0.000 1.138 27 I CA 0.025 61.301 61.300 -0.040 0.000 1.461 27 I CB 0.062 38.038 38.000 -0.041 0.000 1.128 27 I HN -0.058 nan 8.210 nan 0.000 0.438 28 I N 1.254 121.781 120.570 -0.072 0.000 2.208 28 I HA -0.353 3.821 4.170 0.006 0.000 0.245 28 I C 2.299 178.370 176.117 -0.077 0.000 1.097 28 I CA 1.727 62.968 61.300 -0.099 0.000 1.363 28 I CB -0.627 37.316 38.000 -0.095 0.000 1.051 28 I HN 0.339 nan 8.210 nan 0.000 0.413 29 N N 0.611 119.283 118.700 -0.048 0.000 2.091 29 N HA -0.183 4.560 4.740 0.006 0.000 0.193 29 N C 1.594 177.091 175.510 -0.022 0.000 1.021 29 N CA 1.825 54.858 53.050 -0.029 0.000 0.862 29 N CB -0.008 38.467 38.487 -0.019 0.000 1.018 29 N HN 0.137 nan 8.380 nan 0.000 0.429 30 V N -0.040 119.861 119.914 -0.022 0.000 2.374 30 V HA 0.084 4.207 4.120 0.006 0.000 0.241 30 V C 2.330 178.421 176.094 -0.006 0.000 1.034 30 V CA 1.444 63.739 62.300 -0.008 0.000 1.037 30 V CB -1.139 30.682 31.823 -0.003 0.000 0.682 30 V HN 0.445 nan 8.190 nan 0.000 0.463 31 A N 1.549 124.351 122.820 -0.032 0.000 1.917 31 A HA -0.315 4.009 4.320 0.006 0.000 0.219 31 A C 2.227 179.789 177.584 -0.037 0.000 1.182 31 A CA 2.589 54.605 52.037 -0.035 0.000 0.633 31 A CB -0.655 18.289 19.000 -0.093 0.000 0.819 31 A HN 0.747 nan 8.150 nan 0.000 0.448 32 K N -1.033 119.296 120.400 -0.118 0.000 2.211 32 K HA -0.165 4.159 4.320 0.006 0.000 0.204 32 K C 0.278 176.962 176.600 0.139 0.000 1.047 32 K CA 1.749 57.987 56.287 -0.081 0.000 0.935 32 K CB -0.238 32.212 32.500 -0.083 0.000 0.728 32 K HN 0.349 nan 8.250 nan 0.000 0.452 33 D N 0.438 120.894 120.400 0.093 0.000 2.363 33 D HA 0.180 4.824 4.640 0.006 0.000 0.214 33 D C -0.112 176.249 176.300 0.102 0.000 1.093 33 D CA 0.130 54.186 54.000 0.095 0.000 0.837 33 D CB 0.383 41.217 40.800 0.057 0.000 0.948 33 D HN 0.244 nan 8.370 nan 0.000 0.507 34 I N 1.415 122.064 120.570 0.133 0.000 2.330 34 I HA 0.148 4.321 4.170 0.006 0.000 0.289 34 I C -0.340 175.860 176.117 0.138 0.000 1.001 34 I CA -0.485 60.885 61.300 0.117 0.000 1.193 34 I CB 1.044 39.103 38.000 0.099 0.000 1.345 34 I HN -0.338 nan 8.210 nan 0.000 0.461 35 N N 8.451 127.203 118.700 0.088 0.000 2.422 35 N HA 0.375 5.119 4.740 0.006 0.000 0.266 35 N C -2.504 173.039 175.510 0.055 0.000 1.007 35 N CA -1.296 51.784 53.050 0.050 0.000 0.941 35 N CB 1.049 39.558 38.487 0.036 0.000 1.115 35 N HN 0.332 nan 8.380 nan 0.000 0.492 36 P HA 0.240 nan 4.420 nan 0.000 0.278 36 P C -0.522 176.820 177.300 0.071 0.000 1.258 36 P CA -0.369 62.767 63.100 0.060 0.000 0.811 36 P CB 1.364 33.099 31.700 0.058 0.000 1.063 37 I N 1.459 122.076 120.570 0.078 0.000 2.371 37 I HA 0.191 4.365 4.170 0.006 0.000 0.290 37 I C 0.522 176.709 176.117 0.117 0.000 1.028 37 I CA -0.347 61.011 61.300 0.098 0.000 1.345 37 I CB 0.247 38.293 38.000 0.076 0.000 1.407 37 I HN 0.105 nan 8.210 nan 0.000 0.501 38 I N 6.414 127.089 120.570 0.175 0.000 2.361 38 I HA 0.160 4.333 4.170 0.006 0.000 0.282 38 I C 0.097 176.376 176.117 0.270 0.000 1.075 38 I CA -0.465 60.955 61.300 0.200 0.000 1.205 38 I CB 0.622 38.735 38.000 0.188 0.000 1.406 38 I HN 0.506 nan 8.210 nan 0.000 0.481 39 E N 6.997 127.307 120.200 0.184 0.000 2.257 39 E HA 0.334 4.687 4.350 0.006 0.000 0.278 39 E C -0.854 175.871 176.600 0.208 0.000 1.049 39 E CA 0.144 56.644 56.400 0.167 0.000 0.876 39 E CB 0.574 30.333 29.700 0.099 0.000 1.035 39 E HN 0.437 nan 8.360 nan 0.000 0.419 40 I N 4.850 125.585 120.570 0.274 0.000 2.410 40 I HA 0.234 4.408 4.170 0.006 0.000 0.286 40 I C -0.231 176.012 176.117 0.210 0.000 1.009 40 I CA -0.712 60.765 61.300 0.294 0.000 1.111 40 I CB 1.617 39.889 38.000 0.453 0.000 1.262 40 I HN 0.480 nan 8.210 nan 0.000 0.443 41 Q N 6.617 126.493 119.800 0.128 0.000 2.312 41 Q HA 0.463 4.806 4.340 0.006 0.000 0.263 41 Q C -1.221 174.742 176.000 -0.061 0.000 0.995 41 Q CA -0.593 55.232 55.803 0.037 0.000 0.853 41 Q CB 2.459 31.201 28.738 0.007 0.000 1.300 41 Q HN 0.609 nan 8.270 nan 0.000 0.448 42 Q N 3.035 122.752 119.800 -0.137 0.000 2.334 42 Q HA 0.107 4.450 4.340 0.006 0.000 0.249 42 Q C -0.638 175.209 176.000 -0.254 0.000 0.909 42 Q CA -0.183 55.401 55.803 -0.364 0.000 0.823 42 Q CB 1.060 29.504 28.738 -0.491 0.000 1.353 42 Q HN 0.847 nan 8.270 nan 0.000 0.433 43 N N 3.132 121.684 118.700 -0.248 0.000 2.120 43 N HA -0.050 4.693 4.740 0.006 0.000 0.188 43 N C 0.858 176.275 175.510 -0.154 0.000 1.024 43 N CA 2.727 55.682 53.050 -0.159 0.000 0.852 43 N CB 0.291 38.701 38.487 -0.128 0.000 1.003 43 N HN 0.671 nan 8.380 nan 0.000 0.424 44 G N -1.460 107.210 108.800 -0.217 0.000 4.166 44 G HA2 -0.085 3.878 3.960 0.006 0.000 0.115 44 G HA3 -0.085 3.878 3.960 0.006 0.000 0.115 44 G C 0.368 175.156 174.900 -0.186 0.000 1.297 44 G CA 0.374 45.380 45.100 -0.157 0.000 1.045 44 G HN 0.257 nan 8.290 nan 0.000 0.346 45 D N 1.014 121.339 120.400 -0.125 0.000 2.327 45 D HA 0.101 4.745 4.640 0.006 0.000 0.205 45 D C -0.093 176.160 176.300 -0.078 0.000 0.989 45 D CA 0.131 54.106 54.000 -0.042 0.000 0.873 45 D CB 0.152 40.964 40.800 0.020 0.000 0.955 45 D HN 0.151 nan 8.370 nan 0.000 0.515 46 N N -0.012 118.565 118.700 -0.205 0.000 2.509 46 N HA 0.258 5.001 4.740 0.006 0.000 0.287 46 N C -0.931 174.283 175.510 -0.493 0.000 1.121 46 N CA 0.013 52.942 53.050 -0.202 0.000 0.977 46 N CB 0.766 39.172 38.487 -0.134 0.000 1.167 46 N HN -0.087 nan 8.380 nan 0.000 0.476 47 F N -0.084 119.586 119.950 -0.467 0.000 2.539 47 F HA 0.400 4.928 4.527 0.002 0.000 0.318 47 F C -0.304 175.175 175.800 -0.534 0.000 1.135 47 F CA -0.892 56.708 58.000 -0.666 0.000 0.915 47 F CB 1.562 39.639 39.000 -1.539 0.000 1.176 47 F HN -0.014 nan 8.300 nan 0.000 0.440 48 V N 4.371 124.213 119.914 -0.120 0.000 2.384 48 V HA 0.590 4.714 4.120 0.006 0.000 0.287 48 V C -0.707 175.412 176.094 0.043 0.000 1.020 48 V CA -0.784 61.494 62.300 -0.036 0.000 0.850 48 V CB 1.750 33.563 31.823 -0.017 0.000 0.987 48 V HN 0.496 nan 8.190 nan 0.000 0.436 49 V N 3.933 123.904 119.914 0.095 0.000 2.443 49 V HA 0.475 4.598 4.120 0.006 0.000 0.293 49 V C 0.012 176.172 176.094 0.109 0.000 1.021 49 V CA -0.285 62.100 62.300 0.142 0.000 0.848 49 V CB 2.193 34.148 31.823 0.219 0.000 0.998 49 V HN 0.933 nan 8.190 nan 0.000 0.424 50 T N 3.274 117.887 114.554 0.099 0.000 2.770 50 T HA 0.413 4.766 4.350 0.006 0.000 0.283 50 T C 0.061 174.811 174.700 0.083 0.000 0.988 50 T CA -0.424 61.723 62.100 0.078 0.000 0.957 50 T CB 1.286 70.192 68.868 0.065 0.000 0.930 50 T HN 0.772 nan 8.240 nan 0.000 0.443 51 S N 3.553 119.293 115.700 0.068 0.000 2.429 51 S HA 0.566 5.040 4.470 0.006 0.000 0.302 51 S C -0.525 174.110 174.600 0.058 0.000 1.115 51 S CA -1.020 57.220 58.200 0.067 0.000 1.095 51 S CB 0.317 63.551 63.200 0.056 0.000 0.987 51 S HN 0.761 nan 8.310 nan 0.000 0.474 52 K N 1.642 122.078 120.400 0.061 0.000 2.463 52 K HA 0.520 4.844 4.320 0.006 0.000 0.255 52 K C -0.196 176.436 176.600 0.053 0.000 0.942 52 K CA -0.605 55.714 56.287 0.052 0.000 0.814 52 K CB 1.413 33.940 32.500 0.046 0.000 1.122 52 K HN 0.632 nan 8.250 nan 0.000 0.425 53 T N -0.838 113.746 114.554 0.050 0.000 2.862 53 T HA 0.307 4.661 4.350 0.006 0.000 0.276 53 T C -1.609 173.116 174.700 0.042 0.000 0.974 53 T CA -1.760 60.371 62.100 0.051 0.000 0.966 53 T CB 0.980 69.882 68.868 0.056 0.000 1.072 53 T HN 0.282 nan 8.240 nan 0.000 0.538 54 P HA -0.045 nan 4.420 nan 0.000 0.218 54 P C 0.714 178.031 177.300 0.028 0.000 1.146 54 P CA 1.111 64.231 63.100 0.033 0.000 0.820 54 P CB 0.031 31.750 31.700 0.032 0.000 0.778 55 N N -2.734 115.983 118.700 0.029 0.000 2.317 55 N HA 0.098 4.842 4.740 0.006 0.000 0.199 55 N C 0.494 176.018 175.510 0.024 0.000 1.145 55 N CA 0.293 53.358 53.050 0.024 0.000 0.882 55 N CB 0.499 38.999 38.487 0.022 0.000 1.113 55 N HN 0.218 nan 8.380 nan 0.000 0.486 56 Q N -0.910 118.907 119.800 0.028 0.000 2.552 56 Q HA 0.664 5.008 4.340 0.006 0.000 0.289 56 Q C -1.167 174.851 176.000 0.031 0.000 1.097 56 Q CA -0.812 55.008 55.803 0.027 0.000 0.812 56 Q CB 2.654 31.408 28.738 0.027 0.000 1.460 56 Q HN -0.065 nan 8.270 nan 0.000 0.452 57 S N 0.074 115.791 115.700 0.029 0.000 2.562 57 S HA 0.537 5.011 4.470 0.006 0.000 0.274 57 S C -1.887 172.731 174.600 0.030 0.000 1.160 57 S CA -0.498 57.721 58.200 0.032 0.000 0.933 57 S CB 1.434 64.652 63.200 0.030 0.000 1.100 57 S HN 0.301 nan 8.310 nan 0.000 0.468 58 V N 4.140 124.074 119.914 0.033 0.000 2.419 58 V HA 0.558 4.681 4.120 0.006 0.000 0.287 58 V C 0.279 176.395 176.094 0.036 0.000 1.017 58 V CA -0.533 61.785 62.300 0.029 0.000 0.844 58 V CB 1.319 33.156 31.823 0.023 0.000 1.011 58 V HN 0.929 nan 8.190 nan 0.000 0.429 59 T N 3.219 117.795 114.554 0.038 0.000 2.895 59 T HA 0.660 5.013 4.350 0.006 0.000 0.283 59 T C -0.507 174.226 174.700 0.054 0.000 1.014 59 T CA -0.453 61.677 62.100 0.049 0.000 1.037 59 T CB 1.540 70.435 68.868 0.045 0.000 1.006 59 T HN 0.527 nan 8.240 nan 0.000 0.468 60 N N 1.383 120.132 118.700 0.082 0.000 2.416 60 N HA 0.558 5.302 4.740 0.006 0.000 0.276 60 N C -1.551 174.049 175.510 0.150 0.000 1.261 60 N CA -0.670 52.447 53.050 0.112 0.000 0.790 60 N CB 2.587 41.143 38.487 0.115 0.000 1.554 60 N HN 0.663 nan 8.380 nan 0.000 0.481 61 S N 0.500 116.299 115.700 0.164 0.000 2.513 61 S HA 0.836 5.309 4.470 0.006 0.000 0.299 61 S C -1.176 173.577 174.600 0.255 0.000 1.087 61 S CA -0.677 57.591 58.200 0.115 0.000 1.012 61 S CB 0.783 64.017 63.200 0.057 0.000 1.044 61 S HN 0.473 nan 8.310 nan 0.000 0.485 62 F N -1.276 118.726 119.950 0.087 0.000 2.665 62 F HA 0.722 5.252 4.527 0.004 0.000 0.308 62 F C -0.876 175.021 175.800 0.161 0.000 1.112 62 F CA -0.767 57.279 58.000 0.076 0.000 0.972 62 F CB 0.980 39.977 39.000 -0.005 0.000 1.295 62 F HN 0.326 nan 8.300 nan 0.000 0.440 63 T N 3.333 118.061 114.554 0.290 0.000 2.829 63 T HA 0.582 4.936 4.350 0.006 0.000 0.280 63 T C -0.041 174.815 174.700 0.261 0.000 0.999 63 T CA -0.592 61.646 62.100 0.230 0.000 0.983 63 T CB 1.443 70.386 68.868 0.126 0.000 0.968 63 T HN 0.605 nan 8.240 nan 0.000 0.446 64 I N 2.524 123.254 120.570 0.268 0.000 2.752 64 I HA 0.229 4.402 4.170 0.006 0.000 0.289 64 I C 1.662 177.854 176.117 0.125 0.000 1.197 64 I CA 0.871 62.293 61.300 0.204 0.000 1.432 64 I CB -0.008 38.118 38.000 0.211 0.000 1.359 64 I HN 0.996 nan 8.210 nan 0.000 0.571 65 G N 4.524 113.376 108.800 0.087 0.000 2.377 65 G HA2 -0.354 3.610 3.960 0.006 0.000 0.250 65 G HA3 -0.354 3.610 3.960 0.006 0.000 0.250 65 G C 0.531 175.462 174.900 0.052 0.000 1.039 65 G CA 0.275 45.409 45.100 0.057 0.000 0.625 65 G HN 0.640 nan 8.290 nan 0.000 0.526 66 K N 1.703 122.147 120.400 0.073 0.000 2.316 66 K HA 0.360 4.684 4.320 0.006 0.000 0.289 66 K C 0.318 176.955 176.600 0.061 0.000 1.070 66 K CA -0.394 55.932 56.287 0.066 0.000 0.928 66 K CB 0.343 32.890 32.500 0.077 0.000 1.039 66 K HN 0.330 nan 8.250 nan 0.000 0.480 67 E N 3.023 123.246 120.200 0.039 0.000 2.415 67 E HA 0.041 4.394 4.350 0.006 0.000 0.260 67 E C -1.070 175.555 176.600 0.041 0.000 1.016 67 E CA -0.136 56.281 56.400 0.028 0.000 0.924 67 E CB 0.714 30.424 29.700 0.017 0.000 0.961 67 E HN 0.636 nan 8.360 nan 0.000 0.459 68 A N 4.667 127.514 122.820 0.044 0.000 2.350 68 A HA 0.394 4.717 4.320 0.006 0.000 0.318 68 A C -0.637 176.972 177.584 0.041 0.000 1.132 68 A CA -0.707 51.366 52.037 0.059 0.000 0.811 68 A CB 1.017 20.081 19.000 0.108 0.000 1.313 68 A HN 0.696 nan 8.150 nan 0.000 0.454 69 E N 0.752 120.979 120.200 0.045 0.000 2.167 69 E HA 0.389 4.743 4.350 0.006 0.000 0.284 69 E C -1.048 175.571 176.600 0.031 0.000 1.016 69 E CA -0.218 56.201 56.400 0.033 0.000 0.817 69 E CB 0.984 30.702 29.700 0.030 0.000 1.080 69 E HN 0.342 nan 8.360 nan 0.000 0.397 70 I N 2.935 123.511 120.570 0.011 0.000 2.406 70 I HA 0.225 4.399 4.170 0.006 0.000 0.290 70 I C -0.203 175.903 176.117 -0.018 0.000 0.999 70 I CA -0.621 60.672 61.300 -0.012 0.000 1.124 70 I CB 1.632 39.594 38.000 -0.063 0.000 1.289 70 I HN 0.376 nan 8.210 nan 0.000 0.441 71 T N 4.467 119.014 114.554 -0.012 0.000 2.791 71 T HA 0.493 4.847 4.350 0.006 0.000 0.288 71 T C 0.490 175.178 174.700 -0.020 0.000 0.999 71 T CA -0.595 61.498 62.100 -0.012 0.000 0.952 71 T CB 1.703 70.572 68.868 0.002 0.000 0.938 71 T HN 0.715 nan 8.240 nan 0.000 0.444 72 S N 3.738 119.421 115.700 -0.029 0.000 2.638 72 S HA 0.642 5.115 4.470 0.006 0.000 0.256 72 S C 0.624 175.216 174.600 -0.012 0.000 1.089 72 S CA -1.003 57.181 58.200 -0.027 0.000 1.020 72 S CB 0.255 63.428 63.200 -0.046 0.000 1.252 72 S HN 0.812 nan 8.310 nan 0.000 0.542 73 M N 0.469 120.063 119.600 -0.010 0.000 2.245 73 M HA 0.421 4.904 4.480 0.006 0.000 0.344 73 M C 0.967 177.263 176.300 -0.007 0.000 1.170 73 M CA 1.403 56.700 55.300 -0.004 0.000 1.135 73 M CB -0.384 32.215 32.600 -0.001 0.000 1.574 73 M HN 1.502 nan 8.290 nan 0.000 0.452 74 G N 1.912 110.710 108.800 -0.004 0.000 2.168 74 G HA2 -0.194 3.770 3.960 0.006 0.000 0.263 74 G HA3 -0.194 3.770 3.960 0.006 0.000 0.263 74 G C 0.924 175.822 174.900 -0.004 0.000 0.977 74 G CA 0.624 45.722 45.100 -0.005 0.000 0.659 74 G HN 2.269 nan 8.290 nan 0.000 0.533 75 G N -0.793 108.005 108.800 -0.003 0.000 2.160 75 G HA2 -0.243 3.721 3.960 0.006 0.000 0.244 75 G HA3 -0.243 3.721 3.960 0.006 0.000 0.244 75 G C 0.251 175.149 174.900 -0.003 0.000 1.022 75 G CA 1.094 46.193 45.100 -0.001 0.000 0.741 75 G HN 1.181 nan 8.290 nan 0.000 0.508 76 K N 0.768 121.164 120.400 -0.008 0.000 2.378 76 K HA 0.199 4.522 4.320 0.006 0.000 0.288 76 K C 0.147 176.741 176.600 -0.009 0.000 1.057 76 K CA -0.109 56.173 56.287 -0.009 0.000 0.971 76 K CB 0.231 32.722 32.500 -0.015 0.000 0.975 76 K HN 0.117 nan 8.250 nan 0.000 0.475 77 K N 5.684 126.082 120.400 -0.002 0.000 2.248 77 K HA 0.326 4.649 4.320 0.006 0.000 0.281 77 K C 0.190 176.794 176.600 0.008 0.000 1.054 77 K CA -0.480 55.808 56.287 0.002 0.000 0.903 77 K CB 0.835 33.339 32.500 0.007 0.000 1.077 77 K HN 0.519 nan 8.250 nan 0.000 0.474 78 I N 3.321 123.896 120.570 0.007 0.000 2.441 78 I HA 0.221 4.395 4.170 0.006 0.000 0.295 78 I C 0.207 176.349 176.117 0.042 0.000 0.994 78 I CA -0.819 60.502 61.300 0.035 0.000 1.144 78 I CB 1.473 39.492 38.000 0.032 0.000 1.314 78 I HN 0.340 nan 8.210 nan 0.000 0.445 79 K N 5.587 126.021 120.400 0.057 0.000 2.235 79 K HA 0.780 5.103 4.320 0.006 0.000 0.266 79 K C -0.912 175.722 176.600 0.058 0.000 0.980 79 K CA -0.628 55.685 56.287 0.044 0.000 0.849 79 K CB 1.724 34.242 32.500 0.028 0.000 1.098 79 K HN 0.802 nan 8.250 nan 0.000 0.445 80 C N -1.012 118.313 119.300 0.041 0.000 3.312 80 C HA 0.565 5.028 4.460 0.006 0.000 0.332 80 C C -1.071 173.912 174.990 -0.012 0.000 1.340 80 C CA -0.721 58.314 59.018 0.028 0.000 1.265 80 C CB 1.281 29.102 27.740 0.135 0.000 1.563 80 C HN 0.823 nan 8.230 nan 0.000 0.471 81 T N 1.996 116.524 114.554 -0.042 0.000 2.809 81 T HA 0.534 4.887 4.350 0.006 0.000 0.296 81 T C -0.252 174.394 174.700 -0.090 0.000 1.015 81 T CA -0.350 61.722 62.100 -0.047 0.000 0.954 81 T CB 1.096 69.946 68.868 -0.030 0.000 0.950 81 T HN 0.843 nan 8.240 nan 0.000 0.450 82 V N 4.516 124.349 119.914 -0.135 0.000 2.356 82 V HA 0.255 4.378 4.120 0.006 0.000 0.258 82 V C 0.336 176.375 176.094 -0.090 0.000 1.065 82 V CA -0.586 61.581 62.300 -0.222 0.000 0.935 82 V CB 0.165 31.649 31.823 -0.564 0.000 1.061 82 V HN 0.695 nan 8.190 nan 0.000 0.484 83 V N 6.053 125.924 119.914 -0.070 0.000 2.612 83 V HA 0.437 4.561 4.120 0.006 0.000 0.301 83 V C -0.018 176.073 176.094 -0.005 0.000 1.046 83 V CA -0.739 61.553 62.300 -0.014 0.000 0.946 83 V CB 2.095 33.911 31.823 -0.012 0.000 1.003 83 V HN 0.703 nan 8.190 nan 0.000 0.459 84 L N 3.538 124.788 121.223 0.045 0.000 2.265 84 L HA 0.451 4.794 4.340 0.006 0.000 0.288 84 L C 0.176 177.087 176.870 0.069 0.000 1.058 84 L CA 0.155 55.042 54.840 0.078 0.000 0.809 84 L CB 0.657 42.805 42.059 0.148 0.000 1.179 84 L HN 0.701 nan 8.230 nan 0.000 0.429 85 E N 4.314 124.552 120.200 0.064 0.000 2.489 85 E HA 0.264 4.618 4.350 0.006 0.000 0.232 85 E C 0.133 176.768 176.600 0.059 0.000 0.990 85 E CA -0.264 56.165 56.400 0.049 0.000 0.768 85 E CB 1.176 30.892 29.700 0.026 0.000 1.270 85 E HN 0.881 nan 8.360 nan 0.000 0.423 86 G N 2.030 110.867 108.800 0.062 0.000 2.367 86 G HA2 -0.255 3.709 3.960 0.006 0.000 0.295 86 G HA3 -0.255 3.709 3.960 0.006 0.000 0.295 86 G C 0.885 175.827 174.900 0.069 0.000 1.019 86 G CA 0.567 45.700 45.100 0.056 0.000 1.224 86 G HN 0.984 nan 8.290 nan 0.000 0.510 87 G N -0.770 108.091 108.800 0.101 0.000 2.383 87 G HA2 -0.252 3.712 3.960 0.006 0.000 0.229 87 G HA3 -0.252 3.712 3.960 0.006 0.000 0.229 87 G C 0.590 175.628 174.900 0.231 0.000 1.089 87 G CA 1.065 46.235 45.100 0.116 0.000 0.640 87 G HN 1.173 nan 8.290 nan 0.000 0.510 88 K N 0.451 120.966 120.400 0.192 0.000 2.118 88 K HA 0.736 5.060 4.320 0.006 0.000 0.264 88 K C 0.229 176.924 176.600 0.157 0.000 1.000 88 K CA -0.424 55.996 56.287 0.220 0.000 0.929 88 K CB 1.370 33.932 32.500 0.105 0.000 1.021 88 K HN 0.233 nan 8.250 nan 0.000 0.463 89 L N 2.454 123.710 121.223 0.055 0.000 2.265 89 L HA 0.365 4.708 4.340 0.006 0.000 0.288 89 L C -0.880 175.948 176.870 -0.070 0.000 1.058 89 L CA -0.818 53.946 54.840 -0.127 0.000 0.809 89 L CB 1.056 42.861 42.059 -0.423 0.000 1.179 89 L HN 0.253 nan 8.230 nan 0.000 0.429 90 V N 2.752 122.625 119.914 -0.068 0.000 2.531 90 V HA 0.505 4.628 4.120 0.006 0.000 0.301 90 V C -0.355 175.695 176.094 -0.073 0.000 1.034 90 V CA -0.312 61.965 62.300 -0.040 0.000 0.865 90 V CB 2.055 33.863 31.823 -0.025 0.000 0.995 90 V HN 0.752 nan 8.190 nan 0.000 0.424 91 S N 4.910 120.589 115.700 -0.036 0.000 2.547 91 S HA 0.808 5.282 4.470 0.006 0.000 0.281 91 S C -1.377 173.100 174.600 -0.204 0.000 1.118 91 S CA -0.774 57.382 58.200 -0.075 0.000 0.947 91 S CB 1.225 64.434 63.200 0.014 0.000 1.053 91 S HN 0.832 nan 8.310 nan 0.000 0.482 92 K N 1.183 121.341 120.400 -0.405 0.000 2.542 92 K HA 0.626 4.949 4.320 0.006 0.000 0.259 92 K C -0.860 175.396 176.600 -0.573 0.000 0.932 92 K CA -0.874 55.063 56.287 -0.584 0.000 0.820 92 K CB 1.332 33.660 32.500 -0.288 0.000 1.345 92 K HN 0.643 nan 8.250 nan 0.000 0.432 93 T N -2.707 111.451 114.554 -0.660 0.000 2.573 93 T HA 0.255 4.609 4.350 0.006 0.000 0.259 93 T C 0.410 174.982 174.700 -0.213 0.000 0.886 93 T CA -0.041 61.843 62.100 -0.360 0.000 1.110 93 T CB 0.611 69.307 68.868 -0.286 0.000 1.421 93 T HN 0.635 nan 8.240 nan 0.000 0.523 94 D N -0.683 119.650 120.400 -0.113 0.000 2.347 94 D HA -0.000 4.644 4.640 0.006 0.000 0.213 94 D C 1.462 177.745 176.300 -0.030 0.000 0.985 94 D CA 0.624 54.587 54.000 -0.061 0.000 0.879 94 D CB 0.010 40.789 40.800 -0.035 0.000 0.919 94 D HN 0.384 nan 8.370 nan 0.000 0.526 95 Q N -0.760 119.035 119.800 -0.008 0.000 2.462 95 Q HA 0.195 4.538 4.340 0.006 0.000 0.224 95 Q C 0.383 176.482 176.000 0.165 0.000 0.911 95 Q CA 0.292 56.145 55.803 0.082 0.000 0.925 95 Q CB 0.876 29.697 28.738 0.138 0.000 1.063 95 Q HN 0.449 nan 8.270 nan 0.000 0.572 96 F N -1.383 118.580 119.950 0.021 0.000 2.640 96 F HA 0.754 5.284 4.527 0.005 0.000 0.324 96 F C -0.869 174.954 175.800 0.039 0.000 1.077 96 F CA -1.129 56.903 58.000 0.052 0.000 0.965 96 F CB 1.532 40.581 39.000 0.082 0.000 1.351 96 F HN -0.387 nan 8.300 nan 0.000 0.487 97 S N 0.358 116.172 115.700 0.189 0.000 2.733 97 S HA 0.326 4.799 4.470 0.006 0.000 0.294 97 S C -1.769 172.978 174.600 0.245 0.000 1.149 97 S CA -0.454 57.780 58.200 0.057 0.000 1.034 97 S CB 0.564 63.764 63.200 0.000 0.000 1.015 97 S HN 0.848 nan 8.310 nan 0.000 0.486 98 H N 2.260 121.441 119.070 0.186 0.000 2.466 98 H HA 0.698 5.257 4.556 0.005 0.000 0.338 98 H C -1.042 174.279 175.328 -0.011 0.000 1.091 98 H CA -0.598 55.516 56.048 0.110 0.000 1.207 98 H CB 0.608 30.465 29.762 0.159 0.000 1.466 98 H HN 0.528 nan 8.280 nan 0.000 0.493 99 I N 4.551 125.054 120.570 -0.112 0.000 2.497 99 I HA 0.188 4.362 4.170 0.006 0.000 0.284 99 I C -0.788 175.281 176.117 -0.080 0.000 1.060 99 I CA -0.446 60.825 61.300 -0.048 0.000 1.071 99 I CB 1.806 39.769 38.000 -0.061 0.000 1.216 99 I HN 0.519 nan 8.210 nan 0.000 0.442 100 Q N 5.520 125.327 119.800 0.010 0.000 2.306 100 Q HA 0.552 4.895 4.340 0.006 0.000 0.265 100 Q C -1.078 174.984 176.000 0.105 0.000 1.022 100 Q CA -0.560 55.248 55.803 0.007 0.000 0.853 100 Q CB 2.285 31.001 28.738 -0.037 0.000 1.327 100 Q HN 0.568 nan 8.270 nan 0.000 0.449 101 E N 2.905 123.183 120.200 0.130 0.000 2.415 101 E HA 0.217 4.570 4.350 0.006 0.000 0.302 101 E C -1.664 174.942 176.600 0.010 0.000 0.907 101 E CA -0.466 56.011 56.400 0.127 0.000 0.798 101 E CB 1.508 31.227 29.700 0.032 0.000 1.315 101 E HN 0.531 nan 8.360 nan 0.000 0.396 102 V N 2.072 121.931 119.914 -0.092 0.000 2.567 102 V HA 0.628 4.752 4.120 0.006 0.000 0.289 102 V C 0.094 176.124 176.094 -0.107 0.000 1.049 102 V CA -0.565 61.606 62.300 -0.216 0.000 0.969 102 V CB 1.346 32.933 31.823 -0.393 0.000 0.995 102 V HN 0.675 nan 8.190 nan 0.000 0.471 103 K N 2.754 123.134 120.400 -0.034 0.000 2.803 103 K HA 0.527 4.851 4.320 0.006 0.000 0.229 103 K C 0.581 177.214 176.600 0.055 0.000 1.084 103 K CA 0.410 56.700 56.287 0.005 0.000 1.063 103 K CB 0.628 33.133 32.500 0.009 0.000 1.254 103 K HN 1.478 nan 8.250 nan 0.000 0.551 104 G N 3.297 112.131 108.800 0.057 0.000 2.601 104 G HA2 -0.392 3.572 3.960 0.006 0.000 0.306 104 G HA3 -0.392 3.572 3.960 0.006 0.000 0.306 104 G C 0.477 175.473 174.900 0.160 0.000 1.172 104 G CA 0.577 45.724 45.100 0.080 0.000 0.966 104 G HN 0.583 nan 8.290 nan 0.000 0.542 105 N N 1.949 120.744 118.700 0.158 0.000 2.280 105 N HA 0.362 5.106 4.740 0.006 0.000 0.192 105 N C 0.216 175.969 175.510 0.404 0.000 1.109 105 N CA 1.038 54.215 53.050 0.211 0.000 0.855 105 N CB 0.678 39.214 38.487 0.083 0.000 0.974 105 N HN 0.671 nan 8.380 nan 0.000 0.482 106 E N 0.490 120.888 120.200 0.330 0.000 2.183 106 E HA 0.382 4.736 4.350 0.006 0.000 0.271 106 E C -1.049 175.609 176.600 0.096 0.000 0.919 106 E CA -0.574 55.994 56.400 0.279 0.000 0.781 106 E CB 1.080 30.882 29.700 0.169 0.000 1.140 106 E HN -0.014 nan 8.360 nan 0.000 0.402 107 M N 4.727 124.301 119.600 -0.044 0.000 2.393 107 M HA 0.516 5.000 4.480 0.006 0.000 0.316 107 M C -1.767 174.442 176.300 -0.151 0.000 1.087 107 M CA -0.949 54.161 55.300 -0.316 0.000 0.937 107 M CB 1.658 33.734 32.600 -0.873 0.000 1.668 107 M HN 0.422 nan 8.290 nan 0.000 0.438 108 V N 4.288 124.122 119.914 -0.133 0.000 2.443 108 V HA 0.426 4.550 4.120 0.006 0.000 0.293 108 V C -0.847 175.160 176.094 -0.145 0.000 1.021 108 V CA -0.644 61.582 62.300 -0.124 0.000 0.848 108 V CB 1.741 33.514 31.823 -0.083 0.000 0.998 108 V HN 0.847 nan 8.190 nan 0.000 0.424 109 E N 2.294 122.375 120.200 -0.198 0.000 2.166 109 E HA 0.551 4.905 4.350 0.006 0.000 0.275 109 E C -0.728 175.675 176.600 -0.328 0.000 0.941 109 E CA -0.503 55.734 56.400 -0.273 0.000 0.784 109 E CB 2.055 31.580 29.700 -0.291 0.000 1.115 109 E HN 0.611 nan 8.360 nan 0.000 0.399 110 T N 3.186 117.530 114.554 -0.349 0.000 2.771 110 T HA 0.393 4.747 4.350 0.006 0.000 0.281 110 T C -1.065 173.401 174.700 -0.391 0.000 0.982 110 T CA -0.550 61.369 62.100 -0.303 0.000 0.978 110 T CB 0.564 69.322 68.868 -0.183 0.000 0.930 110 T HN 0.075 nan 8.240 nan 0.000 0.447 111 L N 4.298 125.300 121.223 -0.367 0.000 2.457 111 L HA 0.491 4.835 4.340 0.006 0.000 0.266 111 L C -0.592 176.203 176.870 -0.126 0.000 0.979 111 L CA -0.221 54.427 54.840 -0.320 0.000 0.857 111 L CB 1.219 42.958 42.059 -0.532 0.000 1.213 111 L HN 0.615 nan 8.230 nan 0.000 0.418 112 T N 3.842 118.471 114.554 0.125 0.000 2.779 112 T HA 0.770 5.124 4.350 0.006 0.000 0.280 112 T C -0.717 174.189 174.700 0.344 0.000 0.987 112 T CA -0.482 61.757 62.100 0.231 0.000 0.966 112 T CB 1.767 70.699 68.868 0.106 0.000 0.933 112 T HN 0.263 nan 8.240 nan 0.000 0.442 113 V N 2.231 122.359 119.914 0.356 0.000 2.612 113 V HA 0.627 4.750 4.120 0.006 0.000 0.301 113 V C 0.719 176.846 176.094 0.055 0.000 1.059 113 V CA -0.370 62.028 62.300 0.163 0.000 0.886 113 V CB 1.497 33.330 31.823 0.017 0.000 1.007 113 V HN 1.194 nan 8.190 nan 0.000 0.426 114 G N 3.565 112.387 108.800 0.038 0.000 2.273 114 G HA2 0.090 4.054 3.960 0.006 0.000 0.280 114 G HA3 0.090 4.054 3.960 0.006 0.000 0.280 114 G C 1.200 176.114 174.900 0.024 0.000 1.047 114 G CA 0.920 46.026 45.100 0.011 0.000 0.869 114 G HN 2.445 nan 8.290 nan 0.000 0.502 115 G N -2.359 106.467 108.800 0.045 0.000 2.179 115 G HA2 0.216 4.179 3.960 0.006 0.000 0.260 115 G HA3 0.216 4.179 3.960 0.006 0.000 0.260 115 G C 0.557 175.492 174.900 0.059 0.000 0.977 115 G CA 1.200 46.325 45.100 0.041 0.000 0.641 115 G HN 2.383 nan 8.290 nan 0.000 0.533 116 A N 0.143 123.019 122.820 0.094 0.000 2.304 116 A HA 0.804 5.128 4.320 0.006 0.000 0.314 116 A C 0.003 177.728 177.584 0.235 0.000 1.187 116 A CA 0.329 52.447 52.037 0.135 0.000 0.810 116 A CB 1.329 20.403 19.000 0.123 0.000 1.183 116 A HN 0.623 nan 8.150 nan 0.000 0.487 117 T N 3.250 117.896 114.554 0.155 0.000 2.786 117 T HA 0.448 4.801 4.350 0.006 0.000 0.283 117 T C -0.377 174.317 174.700 -0.010 0.000 0.992 117 T CA -0.230 61.920 62.100 0.083 0.000 0.954 117 T CB 0.753 69.631 68.868 0.017 0.000 0.934 117 T HN 0.662 nan 8.240 nan 0.000 0.440 118 L N 5.079 126.173 121.223 -0.215 0.000 2.326 118 L HA 0.638 4.981 4.340 0.006 0.000 0.278 118 L C -0.937 175.739 176.870 -0.323 0.000 1.092 118 L CA -0.082 54.547 54.840 -0.352 0.000 0.810 118 L CB 0.246 41.794 42.059 -0.852 0.000 1.153 118 L HN 0.606 nan 8.230 nan 0.000 0.439 119 I N 5.428 125.847 120.570 -0.252 0.000 2.405 119 I HA 0.423 4.597 4.170 0.006 0.000 0.280 119 I C -0.121 175.822 176.117 -0.289 0.000 1.027 119 I CA -0.398 60.756 61.300 -0.243 0.000 1.161 119 I CB 0.922 38.824 38.000 -0.164 0.000 1.300 119 I HN 0.607 nan 8.210 nan 0.000 0.463 120 R N 6.402 126.703 120.500 -0.332 0.000 2.207 120 R HA 0.520 4.863 4.340 0.006 0.000 0.334 120 R C -0.664 175.459 176.300 -0.295 0.000 1.013 120 R CA -0.481 55.410 56.100 -0.348 0.000 0.858 120 R CB 0.714 30.800 30.300 -0.358 0.000 1.094 120 R HN 0.535 nan 8.270 nan 0.000 0.457 121 R N 2.110 122.389 120.500 -0.367 0.000 2.514 121 R HA 0.450 4.794 4.340 0.006 0.000 0.301 121 R C -0.868 175.250 176.300 -0.305 0.000 0.962 121 R CA -0.711 55.171 56.100 -0.363 0.000 0.882 121 R CB 2.205 32.183 30.300 -0.537 0.000 1.143 121 R HN 0.667 nan 8.270 nan 0.000 0.452 122 S N 1.679 117.404 115.700 0.042 0.000 2.627 122 S HA 0.573 5.047 4.470 0.006 0.000 0.283 122 S C -1.032 173.895 174.600 0.545 0.000 1.127 122 S CA -1.248 57.140 58.200 0.313 0.000 0.863 122 S CB 2.469 65.840 63.200 0.285 0.000 1.121 122 S HN 0.376 nan 8.310 nan 0.000 0.479 123 K N 0.762 121.479 120.400 0.528 0.000 2.427 123 K HA 0.382 4.706 4.320 0.006 0.000 0.252 123 K C -0.791 175.917 176.600 0.181 0.000 0.931 123 K CA -0.720 55.808 56.287 0.401 0.000 0.793 123 K CB 2.599 35.202 32.500 0.172 0.000 1.211 123 K HN 0.572 nan 8.250 nan 0.000 0.426 124 R N 2.455 122.867 120.500 -0.147 0.000 2.486 124 R HA 0.027 4.371 4.340 0.006 0.000 0.303 124 R C 0.174 176.315 176.300 -0.264 0.000 0.958 124 R CA 0.101 55.836 56.100 -0.608 0.000 1.077 124 R CB -0.004 29.850 30.300 -0.744 0.000 0.921 124 R HN 0.451 nan 8.270 nan 0.000 0.406 125 V N 0.000 119.776 119.914 -0.229 0.000 2.409 125 V HA 0.000 4.124 4.120 0.006 0.000 0.244 125 V CA 0.000 62.227 62.300 -0.121 0.000 1.235 125 V CB 0.000 31.790 31.823 -0.054 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556