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 1nxf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.226 58.200 0.044 0.000 1.107 2 S CB 0.000 63.270 63.200 0.117 0.000 0.593 3 V N 4.449 124.313 119.914 -0.082 0.000 2.392 3 V HA -0.060 4.058 4.120 -0.004 0.000 0.249 3 V C 1.659 177.590 176.094 -0.271 0.000 1.059 3 V CA 2.235 64.389 62.300 -0.243 0.000 1.051 3 V CB -0.982 30.600 31.823 -0.402 0.000 0.658 3 V HN 0.896 nan 8.190 nan 0.000 0.455 4 Y N 0.416 120.683 120.300 -0.055 0.000 2.274 4 Y HA -0.138 4.409 4.550 -0.006 0.000 0.290 4 Y C 2.532 178.402 175.900 -0.049 0.000 1.145 4 Y CA 1.686 59.756 58.100 -0.050 0.000 1.203 4 Y CB -0.494 37.942 38.460 -0.039 0.000 0.984 4 Y HN 0.335 nan 8.280 nan 0.000 0.533 5 D N -0.332 120.126 120.400 0.096 0.000 2.162 5 D HA -0.067 4.571 4.640 -0.004 0.000 0.203 5 D C 2.267 178.560 176.300 -0.010 0.000 0.967 5 D CA 1.196 55.219 54.000 0.037 0.000 0.840 5 D CB -0.306 40.512 40.800 0.030 0.000 0.972 5 D HN 0.339 nan 8.370 nan 0.000 0.482 6 A N 1.328 124.125 122.820 -0.039 0.000 1.930 6 A HA -0.028 4.290 4.320 -0.004 0.000 0.217 6 A C 2.315 179.847 177.584 -0.088 0.000 1.175 6 A CA 1.899 53.895 52.037 -0.068 0.000 0.627 6 A CB -0.539 18.405 19.000 -0.093 0.000 0.815 6 A HN 0.221 nan 8.150 nan 0.000 0.443 7 A N -0.212 122.546 122.820 -0.104 0.000 1.972 7 A HA 0.210 4.528 4.320 -0.004 0.000 0.219 7 A C 2.336 179.875 177.584 -0.074 0.000 1.169 7 A CA 1.722 53.691 52.037 -0.113 0.000 0.635 7 A CB -0.777 18.146 19.000 -0.128 0.000 0.810 7 A HN 1.056 nan 8.150 nan 0.000 0.446 8 A N -1.141 121.652 122.820 -0.044 0.000 2.172 8 A HA -0.059 4.258 4.320 -0.004 0.000 0.216 8 A C 1.832 179.393 177.584 -0.040 0.000 1.154 8 A CA 1.166 53.184 52.037 -0.030 0.000 0.701 8 A CB -0.253 18.741 19.000 -0.010 0.000 0.789 8 A HN 0.457 nan 8.150 nan 0.000 0.465 9 Q N -0.286 119.483 119.800 -0.050 0.000 2.435 9 Q HA 0.117 4.455 4.340 -0.004 0.000 0.207 9 Q C 0.258 176.219 176.000 -0.064 0.000 0.956 9 Q CA 0.409 56.181 55.803 -0.051 0.000 0.917 9 Q CB -0.325 28.382 28.738 -0.052 0.000 0.997 9 Q HN 0.641 nan 8.270 nan 0.000 0.497 10 L N 3.039 124.216 121.223 -0.078 0.000 2.395 10 L HA 0.101 4.439 4.340 -0.004 0.000 0.268 10 L C 0.729 177.556 176.870 -0.073 0.000 1.223 10 L CA -0.359 54.426 54.840 -0.092 0.000 1.093 10 L CB -0.624 41.365 42.059 -0.115 0.000 1.349 10 L HN 0.034 nan 8.230 nan 0.000 0.427 11 T N -1.658 112.857 114.554 -0.064 0.000 2.726 11 T HA 0.294 4.641 4.350 -0.004 0.000 0.294 11 T C 1.493 176.162 174.700 -0.050 0.000 1.013 11 T CA -0.043 62.027 62.100 -0.049 0.000 0.996 11 T CB 1.600 70.442 68.868 -0.043 0.000 1.016 11 T HN 0.435 nan 8.240 nan 0.000 0.529 12 A N 0.816 123.613 122.820 -0.037 0.000 1.873 12 A HA -0.151 4.166 4.320 -0.004 0.000 0.218 12 A C 2.127 179.691 177.584 -0.033 0.000 1.193 12 A CA 1.961 53.979 52.037 -0.031 0.000 0.629 12 A CB -1.149 17.839 19.000 -0.020 0.000 0.826 12 A HN 0.942 nan 8.150 nan 0.000 0.447 13 D N -0.576 119.803 120.400 -0.034 0.000 2.178 13 D HA -0.062 4.576 4.640 -0.004 0.000 0.202 13 D C 2.068 178.334 176.300 -0.056 0.000 0.974 13 D CA 1.252 55.230 54.000 -0.037 0.000 0.841 13 D CB -0.135 40.642 40.800 -0.038 0.000 0.953 13 D HN 0.245 nan 8.370 nan 0.000 0.478 14 V N 1.375 121.246 119.914 -0.071 0.000 2.358 14 V HA -0.210 3.908 4.120 -0.004 0.000 0.246 14 V C 2.377 178.401 176.094 -0.117 0.000 1.047 14 V CA 1.419 63.659 62.300 -0.100 0.000 1.035 14 V CB -0.268 31.492 31.823 -0.105 0.000 0.658 14 V HN 0.140 nan 8.190 nan 0.000 0.452 15 K N 0.182 120.523 120.400 -0.100 0.000 2.057 15 K HA -0.242 4.075 4.320 -0.004 0.000 0.207 15 K C 2.245 178.807 176.600 -0.064 0.000 1.049 15 K CA 1.551 57.776 56.287 -0.103 0.000 0.931 15 K CB -0.222 32.231 32.500 -0.078 0.000 0.714 15 K HN 0.212 nan 8.250 nan 0.000 0.440 16 K N 1.769 122.152 120.400 -0.027 0.000 2.057 16 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 16 K C 1.421 178.061 176.600 0.066 0.000 1.049 16 K CA 1.832 58.131 56.287 0.020 0.000 0.931 16 K CB -0.228 32.288 32.500 0.026 0.000 0.714 16 K HN 0.034 nan 8.250 nan 0.000 0.440 17 D N 0.153 120.581 120.400 0.048 0.000 2.178 17 D HA -0.110 4.528 4.640 -0.004 0.000 0.202 17 D C 1.904 178.315 176.300 0.185 0.000 0.974 17 D CA 0.889 54.985 54.000 0.160 0.000 0.841 17 D CB -0.031 40.739 40.800 -0.050 0.000 0.953 17 D HN 0.217 nan 8.370 nan 0.000 0.478 18 L N 0.308 121.506 121.223 -0.042 0.000 2.056 18 L HA -0.106 4.231 4.340 -0.004 0.000 0.207 18 L C 2.622 179.510 176.870 0.030 0.000 1.078 18 L CA 1.056 55.767 54.840 -0.216 0.000 0.749 18 L CB -0.157 41.607 42.059 -0.492 0.000 0.901 18 L HN -0.066 nan 8.230 nan 0.000 0.433 19 R N -0.175 120.354 120.500 0.048 0.000 2.066 19 R HA -0.144 4.194 4.340 -0.004 0.000 0.232 19 R C 1.948 178.353 176.300 0.175 0.000 1.131 19 R CA 1.506 57.685 56.100 0.132 0.000 0.955 19 R CB -0.367 29.984 30.300 0.084 0.000 0.851 19 R HN 0.341 nan 8.270 nan 0.000 0.432 20 D N 0.228 120.722 120.400 0.156 0.000 2.117 20 D HA -0.133 4.505 4.640 -0.004 0.000 0.197 20 D C 2.053 178.367 176.300 0.023 0.000 0.987 20 D CA 1.917 56.007 54.000 0.151 0.000 0.829 20 D CB -0.211 40.735 40.800 0.245 0.000 0.961 20 D HN 0.233 nan 8.370 nan 0.000 0.460 21 S N -0.454 115.169 115.700 -0.128 0.000 2.387 21 S HA -0.129 4.338 4.470 -0.004 0.000 0.226 21 S C 2.032 176.504 174.600 -0.214 0.000 1.026 21 S CA 0.243 58.009 58.200 -0.724 0.000 0.972 21 S CB -0.923 61.882 63.200 -0.659 0.000 0.814 21 S HN 0.500 nan 8.310 nan 0.000 0.477 22 W N 2.902 124.205 121.300 0.005 0.000 2.374 22 W HA -0.038 4.620 4.660 -0.003 0.000 0.288 22 W C 2.045 178.559 176.519 -0.008 0.000 1.218 22 W CA 1.454 58.846 57.345 0.078 0.000 1.245 22 W CB -0.180 29.389 29.460 0.181 0.000 1.126 22 W HN 0.384 nan 8.180 nan 0.000 0.545 23 K N 0.347 120.737 120.400 -0.016 0.000 2.152 23 K HA -0.202 4.116 4.320 -0.004 0.000 0.206 23 K C 1.642 178.135 176.600 -0.178 0.000 1.048 23 K CA 1.811 58.047 56.287 -0.085 0.000 0.933 23 K CB -0.137 32.379 32.500 0.027 0.000 0.721 23 K HN 0.074 nan 8.250 nan 0.000 0.447 24 V N 0.933 120.753 119.914 -0.158 0.000 2.436 24 V HA -0.152 3.965 4.120 -0.004 0.000 0.240 24 V C 2.236 178.172 176.094 -0.264 0.000 1.040 24 V CA 0.773 63.003 62.300 -0.116 0.000 1.052 24 V CB -0.202 31.697 31.823 0.127 0.000 0.707 24 V HN 0.234 nan 8.190 nan 0.000 0.469 25 I N 1.684 122.036 120.570 -0.364 0.000 2.226 25 I HA -0.151 4.017 4.170 -0.004 0.000 0.245 25 I C 2.502 178.155 176.117 -0.773 0.000 1.100 25 I CA 2.157 63.177 61.300 -0.467 0.000 1.374 25 I CB -1.835 35.910 38.000 -0.426 0.000 1.057 25 I HN 0.424 nan 8.210 nan 0.000 0.413 26 G N -0.322 107.653 108.800 -1.376 0.000 2.776 26 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.209 26 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.209 26 G C 1.676 176.123 174.900 -0.755 0.000 1.145 26 G CA 0.496 44.593 45.100 -1.672 0.000 0.791 26 G HN 0.368 nan 8.290 nan 0.000 0.530 27 S N -0.095 115.295 115.700 -0.518 0.000 2.402 27 S HA -0.038 4.430 4.470 -0.004 0.000 0.229 27 S C 0.803 175.267 174.600 -0.227 0.000 1.021 27 S CA 0.867 58.892 58.200 -0.291 0.000 0.974 27 S CB 0.097 63.173 63.200 -0.206 0.000 0.800 27 S HN 0.453 nan 8.310 nan 0.000 0.484 28 D N 0.510 120.759 120.400 -0.252 0.000 2.412 28 D HA 0.287 4.925 4.640 -0.004 0.000 0.276 28 D C 0.553 176.733 176.300 -0.199 0.000 1.196 28 D CA -0.256 53.637 54.000 -0.179 0.000 0.905 28 D CB 0.292 41.009 40.800 -0.138 0.000 1.081 28 D HN -0.059 nan 8.370 nan 0.000 0.502 29 K N 1.244 121.523 120.400 -0.202 0.000 2.057 29 K HA -0.145 4.172 4.320 -0.004 0.000 0.207 29 K C 1.730 178.267 176.600 -0.106 0.000 1.049 29 K CA 0.868 57.040 56.287 -0.191 0.000 0.931 29 K CB 0.338 32.694 32.500 -0.240 0.000 0.714 29 K HN 0.199 nan 8.250 nan 0.000 0.440 30 K N 0.569 120.931 120.400 -0.064 0.000 2.001 30 K HA -0.122 4.196 4.320 -0.004 0.000 0.208 30 K C 2.223 178.795 176.600 -0.047 0.000 1.048 30 K CA 1.627 57.896 56.287 -0.030 0.000 0.932 30 K CB -0.302 32.193 32.500 -0.008 0.000 0.715 30 K HN 0.204 nan 8.250 nan 0.000 0.437 31 G N 0.472 109.234 108.800 -0.062 0.000 2.421 31 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.216 31 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.216 31 G C 1.101 175.951 174.900 -0.082 0.000 1.171 31 G CA 1.141 46.202 45.100 -0.065 0.000 0.775 31 G HN 0.435 nan 8.290 nan 0.000 0.543 32 N N 0.362 118.994 118.700 -0.114 0.000 2.331 32 N HA 0.004 4.742 4.740 -0.004 0.000 0.180 32 N C 2.335 177.770 175.510 -0.124 0.000 1.019 32 N CA 0.471 53.440 53.050 -0.134 0.000 0.881 32 N CB -0.077 38.297 38.487 -0.187 0.000 0.972 32 N HN 0.337 nan 8.380 nan 0.000 0.435 33 G N 0.850 109.586 108.800 -0.106 0.000 2.404 33 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.215 33 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.215 33 G C 1.561 176.413 174.900 -0.079 0.000 1.174 33 G CA 0.472 45.519 45.100 -0.089 0.000 0.780 33 G HN 0.096 nan 8.290 nan 0.000 0.537 34 V N 1.581 121.462 119.914 -0.055 0.000 2.407 34 V HA -0.104 4.013 4.120 -0.004 0.000 0.248 34 V C 3.312 179.366 176.094 -0.067 0.000 1.055 34 V CA 1.899 64.175 62.300 -0.039 0.000 1.049 34 V CB -0.715 31.099 31.823 -0.015 0.000 0.662 34 V HN 0.476 nan 8.190 nan 0.000 0.455 35 A N -0.498 122.275 122.820 -0.078 0.000 1.902 35 A HA -0.184 4.133 4.320 -0.004 0.000 0.217 35 A C 2.259 179.771 177.584 -0.120 0.000 1.181 35 A CA 1.829 53.814 52.037 -0.087 0.000 0.623 35 A CB -0.519 18.429 19.000 -0.087 0.000 0.818 35 A HN 0.480 nan 8.150 nan 0.000 0.443 36 L N -1.119 120.019 121.223 -0.142 0.000 2.017 36 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 36 L C 2.795 179.517 176.870 -0.247 0.000 1.073 36 L CA 1.304 56.037 54.840 -0.178 0.000 0.745 36 L CB -0.280 41.674 42.059 -0.175 0.000 0.894 36 L HN 0.350 nan 8.230 nan 0.000 0.432 37 M N -0.833 118.604 119.600 -0.273 0.000 2.132 37 M HA -0.136 4.342 4.480 -0.004 0.000 0.263 37 M C 2.513 178.464 176.300 -0.581 0.000 1.065 37 M CA 2.205 57.200 55.300 -0.509 0.000 1.122 37 M CB -1.585 30.804 32.600 -0.351 0.000 1.365 37 M HN 0.413 nan 8.290 nan 0.000 0.411 38 T N -2.700 111.720 114.554 -0.223 0.000 2.867 38 T HA -0.088 4.259 4.350 -0.004 0.000 0.268 38 T C 1.774 176.427 174.700 -0.078 0.000 1.057 38 T CA 1.883 63.949 62.100 -0.055 0.000 1.136 38 T CB -0.847 68.020 68.868 -0.001 0.000 0.874 38 T HN 0.273 nan 8.240 nan 0.000 0.466 39 T N 2.100 116.574 114.554 -0.133 0.000 2.857 39 T HA 0.098 4.445 4.350 -0.004 0.000 0.266 39 T C 1.768 176.396 174.700 -0.120 0.000 1.048 39 T CA 1.030 63.069 62.100 -0.100 0.000 1.139 39 T CB -0.460 68.345 68.868 -0.104 0.000 0.874 39 T HN 0.247 nan 8.240 nan 0.000 0.455 40 L N 0.684 121.760 121.223 -0.245 0.000 2.017 40 L HA 0.012 4.350 4.340 -0.004 0.000 0.208 40 L C 1.827 178.628 176.870 -0.114 0.000 1.073 40 L CA 1.830 56.521 54.840 -0.249 0.000 0.745 40 L CB -0.822 40.969 42.059 -0.446 0.000 0.894 40 L HN 0.128 nan 8.230 nan 0.000 0.432 41 F N -0.039 119.876 119.950 -0.058 0.000 2.234 41 F HA -0.013 4.511 4.527 -0.004 0.000 0.299 41 F C 2.496 178.285 175.800 -0.018 0.000 1.087 41 F CA 0.739 58.717 58.000 -0.037 0.000 1.340 41 F CB -1.583 37.375 39.000 -0.070 0.000 1.031 41 F HN 0.215 nan 8.300 nan 0.000 0.500 42 A N -0.202 122.702 122.820 0.140 0.000 1.898 42 A HA -0.088 4.230 4.320 -0.004 0.000 0.214 42 A C 1.834 179.451 177.584 0.055 0.000 1.183 42 A CA 1.633 53.718 52.037 0.079 0.000 0.622 42 A CB -0.592 18.434 19.000 0.043 0.000 0.824 42 A HN 0.204 nan 8.150 nan 0.000 0.444 43 D N -0.274 120.147 120.400 0.036 0.000 2.289 43 D HA 0.023 4.661 4.640 -0.004 0.000 0.207 43 D C -0.293 176.034 176.300 0.046 0.000 0.966 43 D CA 0.781 54.798 54.000 0.027 0.000 0.868 43 D CB -0.150 40.652 40.800 0.004 0.000 0.943 43 D HN 0.453 nan 8.370 nan 0.000 0.514 44 N N 0.260 119.004 118.700 0.074 0.000 2.752 44 N HA 0.131 4.869 4.740 -0.004 0.000 0.260 44 N C 0.441 176.041 175.510 0.149 0.000 1.562 44 N CA -0.123 52.987 53.050 0.100 0.000 0.788 44 N CB 1.148 39.697 38.487 0.103 0.000 1.192 44 N HN -0.116 nan 8.380 nan 0.000 0.503 45 Q N 0.624 120.493 119.800 0.115 0.000 2.248 45 Q HA -0.231 4.107 4.340 -0.004 0.000 0.208 45 Q C 1.607 177.666 176.000 0.098 0.000 0.984 45 Q CA 1.197 57.064 55.803 0.107 0.000 0.875 45 Q CB 0.119 28.891 28.738 0.056 0.000 0.910 45 Q HN 0.639 nan 8.270 nan 0.000 0.433 46 E N 0.337 120.592 120.200 0.092 0.000 2.265 46 E HA -0.170 4.178 4.350 -0.004 0.000 0.196 46 E C 1.566 178.219 176.600 0.088 0.000 0.996 46 E CA 1.700 58.138 56.400 0.063 0.000 0.832 46 E CB -0.347 29.390 29.700 0.061 0.000 0.756 46 E HN 0.396 nan 8.360 nan 0.000 0.491 47 T N -1.218 113.474 114.554 0.231 0.000 3.088 47 T HA 0.132 4.480 4.350 -0.004 0.000 0.259 47 T C 2.113 177.111 174.700 0.497 0.000 1.122 47 T CA 0.212 62.572 62.100 0.433 0.000 1.095 47 T CB -0.446 68.750 68.868 0.548 0.000 0.930 47 T HN 0.126 nan 8.240 nan 0.000 0.508 48 I N 1.949 122.693 120.570 0.290 0.000 2.264 48 I HA -0.091 4.077 4.170 -0.004 0.000 0.248 48 I C 2.969 179.134 176.117 0.080 0.000 1.111 48 I CA 1.373 62.725 61.300 0.087 0.000 1.382 48 I CB -0.887 37.032 38.000 -0.135 0.000 1.060 48 I HN 0.445 nan 8.210 nan 0.000 0.418 49 G N 0.233 109.014 108.800 -0.032 0.000 2.475 49 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.220 49 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.220 49 G C 1.369 176.199 174.900 -0.117 0.000 1.125 49 G CA 0.709 45.730 45.100 -0.131 0.000 0.755 49 G HN 0.329 nan 8.290 nan 0.000 0.565 50 Y N -0.564 119.729 120.300 -0.011 0.000 2.497 50 Y HA 0.156 4.704 4.550 -0.003 0.000 0.292 50 Y C 1.251 176.909 175.900 -0.402 0.000 1.137 50 Y CA 0.083 58.050 58.100 -0.222 0.000 1.285 50 Y CB -0.183 38.068 38.460 -0.348 0.000 0.991 50 Y HN 0.200 nan 8.280 nan 0.000 0.556 51 F N -0.517 119.508 119.950 0.125 0.000 2.837 51 F HA 0.236 4.761 4.527 -0.003 0.000 0.298 51 F C 1.355 177.124 175.800 -0.051 0.000 1.161 51 F CA -0.644 57.372 58.000 0.027 0.000 1.353 51 F CB -0.177 38.840 39.000 0.028 0.000 0.951 51 F HN -0.146 nan 8.300 nan 0.000 0.508 52 K N 0.381 120.817 120.400 0.060 0.000 2.113 52 K HA -0.232 4.086 4.320 -0.004 0.000 0.208 52 K C 2.207 178.821 176.600 0.023 0.000 1.047 52 K CA 1.260 57.556 56.287 0.016 0.000 0.928 52 K CB -0.107 32.389 32.500 -0.005 0.000 0.716 52 K HN 0.272 nan 8.250 nan 0.000 0.446 53 R N 0.779 121.303 120.500 0.039 0.000 2.152 53 R HA -0.113 4.225 4.340 -0.004 0.000 0.232 53 R C 1.517 177.846 176.300 0.049 0.000 1.117 53 R CA 0.877 57.001 56.100 0.040 0.000 0.981 53 R CB 0.004 30.331 30.300 0.045 0.000 0.870 53 R HN 0.053 nan 8.270 nan 0.000 0.451 54 L N -0.175 121.086 121.223 0.064 0.000 2.478 54 L HA 0.157 4.494 4.340 -0.004 0.000 0.223 54 L C 1.442 178.321 176.870 0.014 0.000 1.140 54 L CA 1.467 56.337 54.840 0.050 0.000 0.842 54 L CB -0.560 41.532 42.059 0.056 0.000 0.953 54 L HN 0.485 nan 8.230 nan 0.000 0.452 55 G N -0.650 108.148 108.800 -0.003 0.000 2.498 55 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.245 55 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.245 55 G C -0.184 174.685 174.900 -0.051 0.000 1.204 55 G CA -0.040 45.048 45.100 -0.020 0.000 0.933 55 G HN 0.191 nan 8.290 nan 0.000 0.574 56 D N 1.543 121.917 120.400 -0.043 0.000 2.367 56 D HA 0.308 4.946 4.640 -0.004 0.000 0.255 56 D C 2.042 178.301 176.300 -0.069 0.000 1.300 56 D CA 0.568 54.533 54.000 -0.058 0.000 0.959 56 D CB 0.598 41.377 40.800 -0.035 0.000 1.064 56 D HN 1.103 nan 8.370 nan 0.000 0.509 57 V N 1.996 121.828 119.914 -0.137 0.000 2.913 57 V HA -0.158 3.960 4.120 -0.004 0.000 0.260 57 V C 1.911 177.976 176.094 -0.048 0.000 1.098 57 V CA 1.555 63.768 62.300 -0.145 0.000 1.121 57 V CB -0.977 30.555 31.823 -0.484 0.000 0.714 57 V HN 0.494 nan 8.190 nan 0.000 0.487 58 S N -0.170 115.500 115.700 -0.050 0.000 2.515 58 S HA -0.119 4.348 4.470 -0.004 0.000 0.231 58 S C 1.791 176.392 174.600 0.002 0.000 0.987 58 S CA 1.035 59.228 58.200 -0.012 0.000 0.936 58 S CB -0.533 62.655 63.200 -0.020 0.000 0.766 58 S HN 0.731 nan 8.310 nan 0.000 0.528 59 Q N 1.104 120.904 119.800 -0.001 0.000 2.436 59 Q HA 0.218 4.556 4.340 -0.004 0.000 0.209 59 Q C 1.679 177.688 176.000 0.015 0.000 0.965 59 Q CA 0.260 56.066 55.803 0.005 0.000 0.910 59 Q CB -0.483 28.256 28.738 0.002 0.000 0.980 59 Q HN 0.743 nan 8.270 nan 0.000 0.491 60 G N 1.520 110.336 108.800 0.027 0.000 2.611 60 G HA2 -0.463 3.495 3.960 -0.004 0.000 0.301 60 G HA3 -0.463 3.495 3.960 -0.004 0.000 0.301 60 G C 0.635 175.553 174.900 0.030 0.000 1.233 60 G CA 0.592 45.712 45.100 0.033 0.000 0.993 60 G HN 0.325 nan 8.290 nan 0.000 0.553 61 M N 1.240 120.852 119.600 0.020 0.000 2.195 61 M HA 0.089 4.567 4.480 -0.004 0.000 0.260 61 M C 2.762 179.074 176.300 0.020 0.000 1.066 61 M CA 2.897 58.207 55.300 0.018 0.000 1.089 61 M CB -0.831 31.774 32.600 0.008 0.000 1.377 61 M HN 1.298 nan 8.290 nan 0.000 0.411 62 A N -0.423 122.407 122.820 0.016 0.000 2.121 62 A HA -0.073 4.245 4.320 -0.004 0.000 0.218 62 A C 1.231 178.827 177.584 0.019 0.000 1.154 62 A CA 0.827 52.873 52.037 0.014 0.000 0.679 62 A CB -0.906 18.099 19.000 0.010 0.000 0.795 62 A HN 0.583 nan 8.150 nan 0.000 0.458 63 N N 0.889 119.604 118.700 0.024 0.000 2.415 63 N HA 0.034 4.772 4.740 -0.004 0.000 0.246 63 N C -0.358 175.176 175.510 0.040 0.000 1.078 63 N CA -0.146 52.921 53.050 0.028 0.000 0.942 63 N CB 0.530 39.034 38.487 0.028 0.000 1.140 63 N HN 0.178 nan 8.380 nan 0.000 0.501 64 D N 3.474 123.896 120.400 0.037 0.000 2.123 64 D HA -0.182 4.455 4.640 -0.004 0.000 0.196 64 D C 1.148 177.486 176.300 0.062 0.000 0.992 64 D CA 1.513 55.539 54.000 0.044 0.000 0.833 64 D CB 0.419 41.241 40.800 0.036 0.000 0.954 64 D HN 0.618 nan 8.370 nan 0.000 0.455 65 K N 0.042 120.481 120.400 0.065 0.000 2.097 65 K HA -0.090 4.228 4.320 -0.004 0.000 0.205 65 K C 2.111 178.787 176.600 0.127 0.000 1.050 65 K CA 0.302 56.643 56.287 0.089 0.000 0.938 65 K CB -0.117 32.427 32.500 0.074 0.000 0.718 65 K HN 0.031 nan 8.250 nan 0.000 0.442 66 L N 1.517 122.804 121.223 0.106 0.000 2.056 66 L HA -0.102 4.236 4.340 -0.004 0.000 0.207 66 L C 2.339 179.299 176.870 0.151 0.000 1.078 66 L CA 1.560 56.481 54.840 0.135 0.000 0.749 66 L CB -0.320 41.799 42.059 0.099 0.000 0.901 66 L HN 0.006 nan 8.230 nan 0.000 0.433 67 R N -0.802 119.759 120.500 0.102 0.000 2.075 67 R HA -0.099 4.239 4.340 -0.004 0.000 0.232 67 R C 2.181 178.537 176.300 0.094 0.000 1.126 67 R CA 1.320 57.468 56.100 0.081 0.000 0.963 67 R CB -0.733 29.600 30.300 0.056 0.000 0.858 67 R HN 0.538 nan 8.270 nan 0.000 0.435 68 G N -0.672 108.192 108.800 0.105 0.000 2.418 68 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.217 68 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.217 68 G C 1.236 176.211 174.900 0.125 0.000 1.158 68 G CA 1.310 46.472 45.100 0.103 0.000 0.771 68 G HN 0.513 nan 8.290 nan 0.000 0.545 69 H N 0.911 120.033 119.070 0.087 0.000 2.321 69 H HA -0.016 4.537 4.556 -0.004 0.000 0.300 69 H C 2.740 178.120 175.328 0.088 0.000 1.087 69 H CA 2.063 58.176 56.048 0.107 0.000 1.319 69 H CB -0.118 29.725 29.762 0.135 0.000 1.379 69 H HN 0.278 nan 8.280 nan 0.000 0.501 70 S N 0.017 115.749 115.700 0.055 0.000 2.368 70 S HA -0.122 4.346 4.470 -0.004 0.000 0.225 70 S C 2.284 176.858 174.600 -0.043 0.000 1.030 70 S CA 1.397 59.583 58.200 -0.023 0.000 0.999 70 S CB -0.239 62.984 63.200 0.039 0.000 0.844 70 S HN 0.407 nan 8.310 nan 0.000 0.459 71 I N 1.394 121.977 120.570 0.023 0.000 2.179 71 I HA -0.183 3.985 4.170 -0.004 0.000 0.242 71 I C 2.477 178.691 176.117 0.162 0.000 1.088 71 I CA 1.188 62.540 61.300 0.086 0.000 1.357 71 I CB -0.867 37.215 38.000 0.137 0.000 1.051 71 I HN 0.272 nan 8.210 nan 0.000 0.409 72 T N 1.422 116.037 114.554 0.101 0.000 2.788 72 T HA -0.195 4.153 4.350 -0.004 0.000 0.268 72 T C 1.964 176.680 174.700 0.027 0.000 1.044 72 T CA 1.243 63.411 62.100 0.114 0.000 1.139 72 T CB -0.381 68.509 68.868 0.036 0.000 0.867 72 T HN 0.328 nan 8.240 nan 0.000 0.454 73 L N 0.423 121.564 121.223 -0.135 0.000 2.079 73 L HA -0.107 4.230 4.340 -0.004 0.000 0.210 73 L C 2.245 179.036 176.870 -0.132 0.000 1.081 73 L CA 1.380 56.112 54.840 -0.181 0.000 0.752 73 L CB -0.337 41.580 42.059 -0.236 0.000 0.896 73 L HN 0.186 nan 8.230 nan 0.000 0.433 74 M N -1.413 118.146 119.600 -0.068 0.000 2.296 74 M HA -0.188 4.290 4.480 -0.004 0.000 0.265 74 M C 2.049 178.288 176.300 -0.102 0.000 1.064 74 M CA 1.539 56.819 55.300 -0.033 0.000 1.109 74 M CB -1.100 31.457 32.600 -0.072 0.000 1.396 74 M HN 0.307 nan 8.290 nan 0.000 0.430 75 Y N 0.076 120.362 120.300 -0.024 0.000 2.516 75 Y HA 0.056 4.604 4.550 -0.003 0.000 0.291 75 Y C 2.462 178.245 175.900 -0.196 0.000 1.131 75 Y CA 0.968 59.047 58.100 -0.034 0.000 1.281 75 Y CB -0.615 37.847 38.460 0.003 0.000 1.013 75 Y HN 0.245 nan 8.280 nan 0.000 0.554 76 A N -0.158 122.498 122.820 -0.274 0.000 1.897 76 A HA -0.080 4.237 4.320 -0.004 0.000 0.215 76 A C 2.121 179.061 177.584 -1.074 0.000 1.181 76 A CA 1.121 52.664 52.037 -0.824 0.000 0.620 76 A CB -0.837 17.452 19.000 -1.185 0.000 0.821 76 A HN 0.434 nan 8.150 nan 0.000 0.443 77 L N -0.928 119.872 121.223 -0.705 0.000 2.093 77 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 77 L C 2.828 179.227 176.870 -0.785 0.000 1.085 77 L CA 1.649 56.093 54.840 -0.660 0.000 0.755 77 L CB -0.496 41.292 42.059 -0.452 0.000 0.904 77 L HN 0.486 nan 8.230 nan 0.000 0.435 78 Q N 0.770 120.210 119.800 -0.600 0.000 2.096 78 Q HA -0.248 4.090 4.340 -0.004 0.000 0.204 78 Q C 1.997 177.853 176.000 -0.240 0.000 0.982 78 Q CA 1.936 57.516 55.803 -0.373 0.000 0.850 78 Q CB -0.283 28.477 28.738 0.037 0.000 0.901 78 Q HN 0.336 nan 8.270 nan 0.000 0.422 79 N N -0.588 117.990 118.700 -0.203 0.000 2.043 79 N HA -0.157 4.580 4.740 -0.004 0.000 0.193 79 N C 1.390 176.907 175.510 0.013 0.000 1.037 79 N CA 1.608 54.621 53.050 -0.062 0.000 0.851 79 N CB -0.379 38.093 38.487 -0.025 0.000 1.027 79 N HN 0.256 nan 8.380 nan 0.000 0.422 80 F N 1.432 121.299 119.950 -0.139 0.000 2.095 80 F HA -0.117 4.406 4.527 -0.005 0.000 0.298 80 F C 2.394 178.060 175.800 -0.223 0.000 1.104 80 F CA 0.406 58.306 58.000 -0.166 0.000 1.232 80 F CB -1.004 37.873 39.000 -0.205 0.000 0.987 80 F HN 0.045 nan 8.300 nan 0.000 0.475 81 I N 0.240 120.717 120.570 -0.155 0.000 2.208 81 I HA -0.260 3.908 4.170 -0.004 0.000 0.245 81 I C 1.909 177.963 176.117 -0.106 0.000 1.097 81 I CA 1.501 62.660 61.300 -0.236 0.000 1.363 81 I CB -1.311 36.403 38.000 -0.477 0.000 1.051 81 I HN 0.096 nan 8.210 nan 0.000 0.413 82 D N 0.467 120.828 120.400 -0.065 0.000 2.264 82 D HA -0.137 4.501 4.640 -0.004 0.000 0.208 82 D C 1.888 178.195 176.300 0.010 0.000 0.966 82 D CA 0.776 54.774 54.000 -0.003 0.000 0.864 82 D CB -0.042 40.773 40.800 0.026 0.000 0.933 82 D HN 0.371 nan 8.370 nan 0.000 0.499 83 Q N -0.237 119.573 119.800 0.017 0.000 2.280 83 Q HA 0.178 4.516 4.340 -0.004 0.000 0.201 83 Q C 2.138 178.129 176.000 -0.015 0.000 0.890 83 Q CA -0.130 55.684 55.803 0.019 0.000 0.947 83 Q CB 0.291 29.061 28.738 0.053 0.000 1.081 83 Q HN 0.373 nan 8.270 nan 0.000 0.502 84 L N 0.565 121.765 121.223 -0.037 0.000 2.187 84 L HA -0.197 4.141 4.340 -0.004 0.000 0.213 84 L C 1.435 178.280 176.870 -0.042 0.000 1.100 84 L CA 1.042 55.845 54.840 -0.061 0.000 0.765 84 L CB -0.223 41.786 42.059 -0.084 0.000 0.904 84 L HN 0.122 nan 8.230 nan 0.000 0.437 85 D N -0.315 120.071 120.400 -0.023 0.000 2.178 85 D HA -0.106 4.532 4.640 -0.004 0.000 0.202 85 D C 0.923 177.216 176.300 -0.012 0.000 0.974 85 D CA 0.973 54.964 54.000 -0.014 0.000 0.841 85 D CB -0.064 40.734 40.800 -0.003 0.000 0.953 85 D HN 0.172 nan 8.370 nan 0.000 0.478 86 N N -0.023 118.671 118.700 -0.011 0.000 2.569 86 N HA 0.131 4.869 4.740 -0.004 0.000 0.254 86 N C -2.168 173.335 175.510 -0.013 0.000 1.004 86 N CA -1.827 51.219 53.050 -0.006 0.000 0.904 86 N CB 2.218 40.707 38.487 0.003 0.000 1.165 86 N HN -0.279 nan 8.380 nan 0.000 0.513 87 P HA -0.104 nan 4.420 nan 0.000 0.216 87 P C 0.587 177.879 177.300 -0.013 0.000 1.150 87 P CA 1.100 64.185 63.100 -0.024 0.000 0.843 87 P CB 0.493 32.186 31.700 -0.011 0.000 0.787 88 D N -0.765 119.642 120.400 0.011 0.000 2.144 88 D HA -0.145 4.493 4.640 -0.004 0.000 0.199 88 D C 1.418 177.725 176.300 0.012 0.000 0.984 88 D CA 1.162 55.179 54.000 0.028 0.000 0.834 88 D CB -0.549 40.271 40.800 0.034 0.000 0.955 88 D HN 0.202 nan 8.370 nan 0.000 0.465 89 D N 0.192 120.596 120.400 0.007 0.000 2.162 89 D HA -0.073 4.565 4.640 -0.004 0.000 0.203 89 D C 2.197 178.502 176.300 0.009 0.000 0.967 89 D CA 0.084 54.092 54.000 0.013 0.000 0.840 89 D CB -0.227 40.586 40.800 0.021 0.000 0.972 89 D HN 0.124 nan 8.370 nan 0.000 0.482 90 L N 0.773 121.987 121.223 -0.016 0.000 2.046 90 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 90 L C 2.156 178.971 176.870 -0.092 0.000 1.077 90 L CA 1.380 56.193 54.840 -0.045 0.000 0.747 90 L CB -0.461 41.541 42.059 -0.094 0.000 0.896 90 L HN -0.145 nan 8.230 nan 0.000 0.432 91 V N -0.193 119.652 119.914 -0.116 0.000 2.295 91 V HA -0.350 3.767 4.120 -0.004 0.000 0.246 91 V C 2.891 178.911 176.094 -0.124 0.000 1.049 91 V CA 1.745 63.932 62.300 -0.188 0.000 1.024 91 V CB -1.017 30.649 31.823 -0.261 0.000 0.648 91 V HN 0.867 nan 8.190 nan 0.000 0.447 92 C N -1.018 118.252 119.300 -0.051 0.000 2.422 92 C HA -0.047 4.411 4.460 -0.004 0.000 0.279 92 C C 2.510 177.501 174.990 0.002 0.000 1.305 92 C CA 0.530 59.536 59.018 -0.021 0.000 1.757 92 C CB -1.372 26.370 27.740 0.002 0.000 1.962 92 C HN 0.321 nan 8.230 nan 0.000 0.499 93 V N 1.061 121.005 119.914 0.050 0.000 2.453 93 V HA -0.111 4.007 4.120 -0.004 0.000 0.247 93 V C 2.851 179.106 176.094 0.269 0.000 1.048 93 V CA 1.942 64.337 62.300 0.159 0.000 1.049 93 V CB -0.473 31.518 31.823 0.280 0.000 0.672 93 V HN 0.544 nan 8.190 nan 0.000 0.457 94 V N -0.213 119.766 119.914 0.107 0.000 2.295 94 V HA -0.266 3.852 4.120 -0.004 0.000 0.246 94 V C 2.409 178.518 176.094 0.024 0.000 1.049 94 V CA 2.127 64.427 62.300 -0.000 0.000 1.024 94 V CB -0.510 31.139 31.823 -0.290 0.000 0.648 94 V HN 0.586 nan 8.190 nan 0.000 0.447 95 E N -0.324 119.849 120.200 -0.045 0.000 2.110 95 E HA -0.239 4.109 4.350 -0.004 0.000 0.193 95 E C 2.341 178.935 176.600 -0.009 0.000 0.988 95 E CA 0.948 57.319 56.400 -0.047 0.000 0.804 95 E CB -0.111 29.548 29.700 -0.070 0.000 0.745 95 E HN 0.296 nan 8.360 nan 0.000 0.458 96 K N 0.736 121.124 120.400 -0.020 0.000 2.002 96 K HA -0.159 4.159 4.320 -0.004 0.000 0.209 96 K C 1.792 178.333 176.600 -0.099 0.000 1.048 96 K CA 1.452 57.680 56.287 -0.098 0.000 0.930 96 K CB -0.490 31.894 32.500 -0.193 0.000 0.714 96 K HN 0.128 nan 8.250 nan 0.000 0.438 97 F N 0.948 120.970 119.950 0.121 0.000 2.293 97 F HA -0.111 4.418 4.527 0.003 0.000 0.300 97 F C 2.366 178.287 175.800 0.201 0.000 1.086 97 F CA 0.894 59.009 58.000 0.193 0.000 1.375 97 F CB -0.191 38.992 39.000 0.304 0.000 1.045 97 F HN 0.145 nan 8.300 nan 0.000 0.516 98 A N -0.251 122.699 122.820 0.217 0.000 1.930 98 A HA -0.104 4.214 4.320 -0.004 0.000 0.217 98 A C 2.293 179.942 177.584 0.108 0.000 1.175 98 A CA 1.542 53.634 52.037 0.092 0.000 0.627 98 A CB -1.099 17.880 19.000 -0.035 0.000 0.815 98 A HN 0.153 nan 8.150 nan 0.000 0.443 99 V N 1.463 121.420 119.914 0.071 0.000 2.287 99 V HA -0.317 3.800 4.120 -0.004 0.000 0.248 99 V C 2.237 178.360 176.094 0.049 0.000 1.053 99 V CA 2.204 64.526 62.300 0.038 0.000 1.027 99 V CB -0.995 30.830 31.823 0.003 0.000 0.646 99 V HN 0.594 nan 8.190 nan 0.000 0.447 100 N N -0.293 118.450 118.700 0.071 0.000 2.223 100 N HA -0.173 4.565 4.740 -0.004 0.000 0.185 100 N C 1.718 177.185 175.510 -0.071 0.000 1.016 100 N CA 1.689 54.742 53.050 0.006 0.000 0.863 100 N CB -0.379 38.120 38.487 0.020 0.000 0.983 100 N HN 0.647 nan 8.380 nan 0.000 0.429 101 H N 0.319 119.432 119.070 0.072 0.000 2.448 101 H HA 0.246 4.800 4.556 -0.004 0.000 0.292 101 H C 2.095 177.418 175.328 -0.007 0.000 1.035 101 H CA 0.366 56.441 56.048 0.045 0.000 1.349 101 H CB 0.080 29.892 29.762 0.083 0.000 1.425 101 H HN 0.108 nan 8.280 nan 0.000 0.539 102 I N -0.098 120.528 120.570 0.093 0.000 2.226 102 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 102 I C 1.947 178.074 176.117 0.016 0.000 1.100 102 I CA 1.332 62.654 61.300 0.037 0.000 1.374 102 I CB -0.220 37.793 38.000 0.021 0.000 1.057 102 I HN 0.249 nan 8.210 nan 0.000 0.413 103 T N 0.259 114.817 114.554 0.008 0.000 2.849 103 T HA -0.159 4.188 4.350 -0.004 0.000 0.270 103 T C 1.661 176.355 174.700 -0.012 0.000 1.066 103 T CA 1.249 63.347 62.100 -0.004 0.000 1.130 103 T CB -0.213 68.648 68.868 -0.011 0.000 0.864 103 T HN 0.250 nan 8.240 nan 0.000 0.481 104 R N 0.636 121.117 120.500 -0.031 0.000 2.426 104 R HA 0.227 4.564 4.340 -0.004 0.000 0.263 104 R C 0.154 176.430 176.300 -0.040 0.000 0.961 104 R CA -0.051 56.020 56.100 -0.047 0.000 1.086 104 R CB 0.090 30.320 30.300 -0.117 0.000 1.186 104 R HN 0.242 nan 8.270 nan 0.000 0.537 105 K N 0.813 121.207 120.400 -0.010 0.000 3.148 105 K HA -0.170 4.148 4.320 -0.004 0.000 0.267 105 K C -0.627 175.950 176.600 -0.039 0.000 0.996 105 K CA 0.511 56.803 56.287 0.009 0.000 0.737 105 K CB -0.989 31.547 32.500 0.060 0.000 1.308 105 K HN 0.163 nan 8.250 nan 0.000 0.470 106 I N 1.730 122.263 120.570 -0.062 0.000 2.304 106 I HA 0.060 4.228 4.170 -0.004 0.000 0.291 106 I C 1.369 177.495 176.117 0.014 0.000 1.018 106 I CA -0.159 61.089 61.300 -0.086 0.000 1.260 106 I CB 1.010 39.009 38.000 -0.002 0.000 1.390 106 I HN 0.242 nan 8.210 nan 0.000 0.475 107 S N 5.052 120.770 115.700 0.030 0.000 2.655 107 S HA 0.511 4.978 4.470 -0.004 0.000 0.265 107 S C 1.305 175.947 174.600 0.070 0.000 1.240 107 S CA -0.045 58.182 58.200 0.045 0.000 0.986 107 S CB 1.520 64.754 63.200 0.056 0.000 0.985 107 S HN 0.660 nan 8.310 nan 0.000 0.562 108 A N 1.055 123.902 122.820 0.045 0.000 1.933 108 A HA 0.163 4.480 4.320 -0.004 0.000 0.218 108 A C 2.361 180.013 177.584 0.113 0.000 1.175 108 A CA 1.753 53.823 52.037 0.056 0.000 0.628 108 A CB -1.679 17.329 19.000 0.013 0.000 0.814 108 A HN 1.318 nan 8.150 nan 0.000 0.444 109 A N -0.556 122.318 122.820 0.089 0.000 1.930 109 A HA -0.109 4.209 4.320 -0.004 0.000 0.217 109 A C 1.954 179.604 177.584 0.110 0.000 1.175 109 A CA 1.961 54.052 52.037 0.090 0.000 0.627 109 A CB -0.420 18.623 19.000 0.073 0.000 0.815 109 A HN 0.533 nan 8.150 nan 0.000 0.443 110 E N -1.010 119.264 120.200 0.123 0.000 2.047 110 E HA -0.137 4.210 4.350 -0.004 0.000 0.191 110 E C 1.624 178.305 176.600 0.134 0.000 0.987 110 E CA 1.240 57.718 56.400 0.129 0.000 0.799 110 E CB -0.365 29.396 29.700 0.103 0.000 0.752 110 E HN 0.558 nan 8.360 nan 0.000 0.449 111 F N 0.272 120.225 119.950 0.006 0.000 2.161 111 F HA -0.064 4.461 4.527 -0.003 0.000 0.300 111 F C 2.024 177.827 175.800 0.006 0.000 1.089 111 F CA 1.775 59.769 58.000 -0.010 0.000 1.282 111 F CB -0.532 38.436 39.000 -0.054 0.000 1.010 111 F HN 0.132 nan 8.300 nan 0.000 0.485 112 G N -0.197 108.704 108.800 0.169 0.000 2.527 112 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.219 112 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.219 112 G C 1.627 176.531 174.900 0.007 0.000 1.117 112 G CA 0.528 45.681 45.100 0.089 0.000 0.759 112 G HN 0.343 nan 8.290 nan 0.000 0.556 113 K N -0.540 119.854 120.400 -0.009 0.000 2.442 113 K HA 0.039 4.357 4.320 -0.004 0.000 0.198 113 K C 1.959 178.517 176.600 -0.070 0.000 1.042 113 K CA 0.164 56.442 56.287 -0.014 0.000 0.958 113 K CB -0.037 32.478 32.500 0.025 0.000 0.766 113 K HN 0.319 nan 8.250 nan 0.000 0.474 114 I N 1.864 122.340 120.570 -0.155 0.000 2.830 114 I HA -0.184 3.984 4.170 -0.004 0.000 0.263 114 I C 1.044 177.091 176.117 -0.117 0.000 1.230 114 I CA 1.161 62.345 61.300 -0.194 0.000 1.480 114 I CB -0.279 37.505 38.000 -0.360 0.000 1.095 114 I HN 0.149 nan 8.210 nan 0.000 0.455 115 N N -0.007 118.658 118.700 -0.060 0.000 2.166 115 N HA -0.149 4.589 4.740 -0.004 0.000 0.186 115 N C 1.946 177.446 175.510 -0.017 0.000 1.019 115 N CA 1.099 54.144 53.050 -0.009 0.000 0.856 115 N CB -0.420 38.083 38.487 0.027 0.000 0.993 115 N HN 0.499 nan 8.380 nan 0.000 0.426 116 G N 1.734 110.519 108.800 -0.025 0.000 2.453 116 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.215 116 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.215 116 G C -0.796 174.075 174.900 -0.047 0.000 1.201 116 G CA 0.630 45.716 45.100 -0.023 0.000 0.784 116 G HN 0.264 nan 8.290 nan 0.000 0.545 117 P HA -0.049 nan 4.420 nan 0.000 0.216 117 P C 1.911 179.139 177.300 -0.120 0.000 1.150 117 P CA 0.785 63.823 63.100 -0.104 0.000 0.837 117 P CB -0.049 31.565 31.700 -0.142 0.000 0.786 118 I N -0.488 120.004 120.570 -0.130 0.000 2.226 118 I HA -0.249 3.918 4.170 -0.004 0.000 0.245 118 I C 2.468 178.503 176.117 -0.137 0.000 1.100 118 I CA 1.431 62.620 61.300 -0.184 0.000 1.374 118 I CB -0.464 37.425 38.000 -0.185 0.000 1.057 118 I HN -0.046 nan 8.210 nan 0.000 0.413 119 K N 1.563 121.928 120.400 -0.058 0.000 2.097 119 K HA -0.209 4.109 4.320 -0.004 0.000 0.206 119 K C 2.080 178.671 176.600 -0.015 0.000 1.049 119 K CA 1.501 57.783 56.287 -0.008 0.000 0.933 119 K CB 0.060 32.572 32.500 0.020 0.000 0.717 119 K HN 0.225 nan 8.250 nan 0.000 0.442 120 K N 0.133 120.511 120.400 -0.037 0.000 2.057 120 K HA -0.067 4.250 4.320 -0.004 0.000 0.206 120 K C 2.036 178.607 176.600 -0.048 0.000 1.050 120 K CA 1.258 57.524 56.287 -0.035 0.000 0.935 120 K CB 0.016 32.491 32.500 -0.041 0.000 0.715 120 K HN -0.018 nan 8.250 nan 0.000 0.439 121 V N 2.094 121.958 119.914 -0.084 0.000 2.343 121 V HA -0.228 3.890 4.120 -0.004 0.000 0.247 121 V C 2.226 178.274 176.094 -0.076 0.000 1.051 121 V CA 1.521 63.761 62.300 -0.100 0.000 1.036 121 V CB -0.429 31.301 31.823 -0.155 0.000 0.654 121 V HN 0.268 nan 8.190 nan 0.000 0.451 122 L N 0.145 121.321 121.223 -0.078 0.000 2.017 122 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 122 L C 2.756 179.688 176.870 0.104 0.000 1.073 122 L CA 1.688 56.531 54.840 0.005 0.000 0.745 122 L CB -0.850 41.216 42.059 0.012 0.000 0.894 122 L HN 0.362 nan 8.230 nan 0.000 0.432 123 A N 0.146 122.999 122.820 0.056 0.000 1.933 123 A HA -0.216 4.102 4.320 -0.004 0.000 0.218 123 A C 2.459 180.048 177.584 0.009 0.000 1.175 123 A CA 1.903 53.966 52.037 0.044 0.000 0.628 123 A CB -0.692 18.325 19.000 0.028 0.000 0.814 123 A HN 0.540 nan 8.150 nan 0.000 0.444 124 S N -1.158 114.539 115.700 -0.005 0.000 2.507 124 S HA -0.015 4.453 4.470 -0.004 0.000 0.235 124 S C 1.106 175.690 174.600 -0.027 0.000 0.988 124 S CA 1.053 59.239 58.200 -0.023 0.000 0.944 124 S CB -0.021 63.159 63.200 -0.034 0.000 0.762 124 S HN 0.395 nan 8.310 nan 0.000 0.526 125 K N 1.232 121.632 120.400 0.000 0.000 2.478 125 K HA 0.301 4.619 4.320 -0.004 0.000 0.205 125 K C 0.005 176.504 176.600 -0.169 0.000 1.033 125 K CA -0.238 56.041 56.287 -0.013 0.000 1.091 125 K CB -0.191 32.381 32.500 0.119 0.000 0.844 125 K HN 0.291 nan 8.250 nan 0.000 0.507 126 N N 0.536 119.139 118.700 -0.162 0.000 2.818 126 N HA -0.173 4.565 4.740 -0.004 0.000 0.250 126 N C -1.334 173.916 175.510 -0.433 0.000 1.108 126 N CA 0.506 53.392 53.050 -0.273 0.000 0.745 126 N CB -1.240 37.047 38.487 -0.333 0.000 1.104 126 N HN 0.086 nan 8.380 nan 0.000 0.557 127 F N 0.764 120.664 119.950 -0.082 0.000 2.375 127 F HA 0.526 5.052 4.527 -0.003 0.000 0.361 127 F C 1.475 177.345 175.800 0.117 0.000 1.117 127 F CA -0.196 57.749 58.000 -0.091 0.000 1.037 127 F CB 1.294 40.129 39.000 -0.274 0.000 1.192 127 F HN -0.037 nan 8.300 nan 0.000 0.452 128 G N 1.849 110.877 108.800 0.380 0.000 2.494 128 G HA2 0.064 4.022 3.960 -0.004 0.000 0.270 128 G HA3 0.064 4.022 3.960 -0.004 0.000 0.270 128 G C 0.472 175.541 174.900 0.281 0.000 1.423 128 G CA -0.346 44.914 45.100 0.267 0.000 1.055 128 G HN 0.521 nan 8.290 nan 0.000 0.536 129 D N -0.712 119.786 120.400 0.163 0.000 2.172 129 D HA -0.153 4.485 4.640 -0.004 0.000 0.196 129 D C 2.140 178.499 176.300 0.098 0.000 0.999 129 D CA 1.341 55.412 54.000 0.118 0.000 0.856 129 D CB 0.012 40.855 40.800 0.071 0.000 0.934 129 D HN 0.501 nan 8.370 nan 0.000 0.453 130 K N -0.391 120.039 120.400 0.050 0.000 2.044 130 K HA -0.228 4.089 4.320 -0.004 0.000 0.210 130 K C 1.872 178.383 176.600 -0.149 0.000 1.049 130 K CA 1.322 57.544 56.287 -0.109 0.000 0.927 130 K CB -0.233 32.114 32.500 -0.256 0.000 0.713 130 K HN 0.239 nan 8.250 nan 0.000 0.443 131 Y N 0.072 120.479 120.300 0.177 0.000 2.263 131 Y HA -0.015 4.533 4.550 -0.004 0.000 0.292 131 Y C 2.418 178.493 175.900 0.291 0.000 1.130 131 Y CA 0.960 59.201 58.100 0.235 0.000 1.179 131 Y CB -0.428 38.197 38.460 0.276 0.000 0.998 131 Y HN 0.194 nan 8.280 nan 0.000 0.532 132 A N 0.497 123.519 122.820 0.337 0.000 1.933 132 A HA -0.241 4.077 4.320 -0.004 0.000 0.218 132 A C 1.900 179.613 177.584 0.215 0.000 1.175 132 A CA 2.081 54.271 52.037 0.254 0.000 0.628 132 A CB -0.977 18.117 19.000 0.157 0.000 0.814 132 A HN 0.616 nan 8.150 nan 0.000 0.444 133 N N -0.112 118.671 118.700 0.138 0.000 2.244 133 N HA -0.012 4.725 4.740 -0.004 0.000 0.183 133 N C 1.918 177.464 175.510 0.060 0.000 1.016 133 N CA 0.822 53.919 53.050 0.079 0.000 0.866 133 N CB -0.206 38.300 38.487 0.032 0.000 0.980 133 N HN 0.508 nan 8.380 nan 0.000 0.430 134 A N 0.476 123.330 122.820 0.056 0.000 1.898 134 A HA -0.124 4.194 4.320 -0.004 0.000 0.216 134 A C 1.603 179.140 177.584 -0.079 0.000 1.181 134 A CA 0.989 53.000 52.037 -0.043 0.000 0.620 134 A CB -0.924 18.027 19.000 -0.080 0.000 0.819 134 A HN 0.410 nan 8.150 nan 0.000 0.442 135 W N -0.255 121.059 121.300 0.023 0.000 2.402 135 W HA 0.043 4.700 4.660 -0.005 0.000 0.286 135 W C 2.689 179.214 176.519 0.011 0.000 1.221 135 W CA 1.264 58.621 57.345 0.020 0.000 1.257 135 W CB -0.129 29.351 29.460 0.033 0.000 1.120 135 W HN 0.392 nan 8.180 nan 0.000 0.551 136 A N 0.288 123.227 122.820 0.199 0.000 1.933 136 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 136 A C 1.892 179.510 177.584 0.057 0.000 1.175 136 A CA 1.740 53.849 52.037 0.121 0.000 0.628 136 A CB -0.563 18.491 19.000 0.089 0.000 0.814 136 A HN 0.291 nan 8.150 nan 0.000 0.444 137 K N -1.001 119.404 120.400 0.008 0.000 2.097 137 K HA -0.083 4.235 4.320 -0.004 0.000 0.205 137 K C 1.901 178.456 176.600 -0.076 0.000 1.050 137 K CA 1.297 57.559 56.287 -0.042 0.000 0.938 137 K CB -0.292 32.165 32.500 -0.071 0.000 0.718 137 K HN 0.404 nan 8.250 nan 0.000 0.442 138 L N 0.788 121.947 121.223 -0.106 0.000 2.027 138 L HA -0.132 4.206 4.340 -0.004 0.000 0.206 138 L C 1.929 178.754 176.870 -0.074 0.000 1.074 138 L CA 1.464 56.210 54.840 -0.156 0.000 0.745 138 L CB -0.325 41.585 42.059 -0.248 0.000 0.898 138 L HN -0.111 nan 8.230 nan 0.000 0.433 139 V N 0.329 120.281 119.914 0.062 0.000 2.469 139 V HA -0.306 3.812 4.120 -0.004 0.000 0.251 139 V C 2.810 178.956 176.094 0.087 0.000 1.064 139 V CA 1.553 63.957 62.300 0.173 0.000 1.066 139 V CB -1.395 30.562 31.823 0.223 0.000 0.667 139 V HN 0.623 nan 8.190 nan 0.000 0.461 140 A N -0.283 122.550 122.820 0.021 0.000 2.019 140 A HA -0.142 4.176 4.320 -0.004 0.000 0.219 140 A C 2.358 179.890 177.584 -0.087 0.000 1.164 140 A CA 1.907 53.933 52.037 -0.018 0.000 0.644 140 A CB -0.525 18.462 19.000 -0.021 0.000 0.805 140 A HN 0.378 nan 8.150 nan 0.000 0.449 141 V N -0.538 119.294 119.914 -0.137 0.000 2.358 141 V HA -0.209 3.909 4.120 -0.004 0.000 0.246 141 V C 2.529 178.472 176.094 -0.252 0.000 1.047 141 V CA 1.919 64.096 62.300 -0.205 0.000 1.035 141 V CB -0.767 30.895 31.823 -0.268 0.000 0.658 141 V HN 0.374 nan 8.190 nan 0.000 0.452 142 V N -0.370 119.373 119.914 -0.285 0.000 2.358 142 V HA -0.298 3.820 4.120 -0.004 0.000 0.246 142 V C 2.472 178.321 176.094 -0.409 0.000 1.047 142 V CA 1.911 63.969 62.300 -0.404 0.000 1.035 142 V CB -0.749 30.748 31.823 -0.543 0.000 0.658 142 V HN 0.572 nan 8.190 nan 0.000 0.452 143 Q N -0.009 119.627 119.800 -0.274 0.000 2.135 143 Q HA -0.188 4.149 4.340 -0.004 0.000 0.204 143 Q C 2.340 178.254 176.000 -0.143 0.000 0.981 143 Q CA 1.739 57.435 55.803 -0.178 0.000 0.856 143 Q CB -0.421 28.299 28.738 -0.031 0.000 0.902 143 Q HN 0.678 nan 8.270 nan 0.000 0.425 144 A N 0.529 123.267 122.820 -0.136 0.000 2.121 144 A HA 0.004 4.322 4.320 -0.004 0.000 0.218 144 A C 1.998 179.510 177.584 -0.120 0.000 1.154 144 A CA 1.371 53.343 52.037 -0.109 0.000 0.679 144 A CB -0.272 18.663 19.000 -0.109 0.000 0.795 144 A HN 0.363 nan 8.150 nan 0.000 0.458 145 A N -1.149 121.573 122.820 -0.164 0.000 2.267 145 A HA 0.540 4.857 4.320 -0.004 0.000 0.213 145 A C 0.900 178.411 177.584 -0.121 0.000 1.192 145 A CA -0.222 51.727 52.037 -0.146 0.000 0.851 145 A CB -0.084 18.810 19.000 -0.177 0.000 0.881 145 A HN 0.398 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.140 121.223 -0.138 0.000 2.949 146 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 146 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 146 L CB 0.000 41.974 42.059 -0.142 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502