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 1ajh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.072 176.094 -0.036 0.000 1.182 1 V CA 0.000 62.314 62.300 0.024 0.000 1.235 1 V CB 0.000 31.850 31.823 0.045 0.000 1.184 2 L N 3.826 124.980 121.223 -0.115 0.000 2.417 2 L HA 0.589 4.932 4.340 0.004 0.000 0.268 2 L C 1.062 177.842 176.870 -0.150 0.000 1.158 2 L CA 0.840 55.465 54.840 -0.358 0.000 0.819 2 L CB 1.483 42.854 42.059 -1.147 0.000 1.112 2 L HN 0.924 nan 8.230 nan 0.000 0.458 3 S N 0.736 116.359 115.700 -0.129 0.000 2.655 3 S HA 0.254 4.726 4.470 0.004 0.000 0.265 3 S C 0.851 175.511 174.600 0.101 0.000 1.240 3 S CA -0.695 57.512 58.200 0.013 0.000 0.986 3 S CB 0.827 64.023 63.200 -0.007 0.000 0.985 3 S HN 0.582 nan 8.310 nan 0.000 0.562 4 E N 1.114 121.414 120.200 0.166 0.000 2.110 4 E HA -0.084 4.268 4.350 0.004 0.000 0.193 4 E C 2.153 178.851 176.600 0.163 0.000 0.988 4 E CA 1.435 57.968 56.400 0.222 0.000 0.804 4 E CB -1.057 28.725 29.700 0.137 0.000 0.745 4 E HN 0.888 nan 8.360 nan 0.000 0.458 5 G N 1.383 110.230 108.800 0.078 0.000 2.418 5 G HA2 -0.285 3.677 3.960 0.004 0.000 0.217 5 G HA3 -0.285 3.677 3.960 0.004 0.000 0.217 5 G C 1.458 176.375 174.900 0.029 0.000 1.158 5 G CA 0.781 45.908 45.100 0.045 0.000 0.771 5 G HN 0.289 nan 8.290 nan 0.000 0.545 6 E N -0.415 119.765 120.200 -0.033 0.000 2.077 6 E HA -0.139 4.214 4.350 0.004 0.000 0.193 6 E C 2.209 178.762 176.600 -0.079 0.000 0.989 6 E CA 0.811 57.137 56.400 -0.124 0.000 0.800 6 E CB -0.227 29.314 29.700 -0.266 0.000 0.746 6 E HN 0.721 nan 8.360 nan 0.000 0.452 7 W N 1.441 122.760 121.300 0.032 0.000 2.363 7 W HA -0.181 4.485 4.660 0.010 0.000 0.296 7 W C 2.588 179.137 176.519 0.050 0.000 1.212 7 W CA 0.787 58.153 57.345 0.036 0.000 1.260 7 W CB 0.023 29.497 29.460 0.023 0.000 1.131 7 W HN 0.168 nan 8.180 nan 0.000 0.530 8 Q N 0.532 120.498 119.800 0.278 0.000 2.119 8 Q HA -0.196 4.146 4.340 0.004 0.000 0.201 8 Q C 2.076 178.192 176.000 0.193 0.000 0.972 8 Q CA 1.434 57.356 55.803 0.199 0.000 0.847 8 Q CB -0.354 28.459 28.738 0.126 0.000 0.903 8 Q HN 0.358 nan 8.270 nan 0.000 0.433 9 L N -0.418 120.891 121.223 0.145 0.000 2.046 9 L HA -0.179 4.163 4.340 0.004 0.000 0.208 9 L C 2.366 179.372 176.870 0.228 0.000 1.077 9 L CA 0.709 55.636 54.840 0.143 0.000 0.747 9 L CB -0.385 41.710 42.059 0.061 0.000 0.896 9 L HN 0.136 nan 8.230 nan 0.000 0.432 10 V N 0.200 120.247 119.914 0.221 0.000 2.261 10 V HA -0.296 3.827 4.120 0.004 0.000 0.246 10 V C 2.300 178.583 176.094 0.314 0.000 1.047 10 V CA 1.806 64.270 62.300 0.273 0.000 1.015 10 V CB -0.373 31.613 31.823 0.272 0.000 0.642 10 V HN 0.356 nan 8.190 nan 0.000 0.446 11 L N -0.951 120.450 121.223 0.297 0.000 2.291 11 L HA -0.111 4.231 4.340 0.004 0.000 0.214 11 L C 2.471 179.477 176.870 0.227 0.000 1.120 11 L CA 1.282 56.277 54.840 0.259 0.000 0.799 11 L CB -0.710 41.462 42.059 0.189 0.000 0.925 11 L HN 0.443 nan 8.230 nan 0.000 0.446 12 H N -0.414 118.743 119.070 0.145 0.000 2.326 12 H HA -0.162 4.396 4.556 0.003 0.000 0.301 12 H C 2.171 177.535 175.328 0.061 0.000 1.081 12 H CA 1.937 58.039 56.048 0.090 0.000 1.334 12 H CB 0.089 29.900 29.762 0.081 0.000 1.385 12 H HN 0.038 nan 8.280 nan 0.000 0.504 13 V N 0.264 120.276 119.914 0.163 0.000 2.548 13 V HA -0.157 3.965 4.120 0.004 0.000 0.249 13 V C 2.025 178.041 176.094 -0.129 0.000 1.055 13 V CA 1.556 63.864 62.300 0.012 0.000 1.065 13 V CB -0.539 31.410 31.823 0.211 0.000 0.681 13 V HN 0.689 nan 8.190 nan 0.000 0.462 14 W N 0.393 121.617 121.300 -0.127 0.000 2.402 14 W HA -0.136 4.526 4.660 0.002 0.000 0.286 14 W C 2.260 178.649 176.519 -0.216 0.000 1.221 14 W CA 1.437 58.682 57.345 -0.167 0.000 1.257 14 W CB -0.194 29.220 29.460 -0.076 0.000 1.120 14 W HN 0.421 nan 8.180 nan 0.000 0.551 15 A N 0.781 123.540 122.820 -0.102 0.000 1.972 15 A HA -0.213 4.109 4.320 0.004 0.000 0.219 15 A C 1.938 179.321 177.584 -0.334 0.000 1.169 15 A CA 1.501 53.429 52.037 -0.182 0.000 0.635 15 A CB -0.546 18.357 19.000 -0.162 0.000 0.810 15 A HN 0.063 nan 8.150 nan 0.000 0.446 16 K N -0.247 119.877 120.400 -0.461 0.000 2.155 16 K HA 0.001 4.323 4.320 0.004 0.000 0.203 16 K C 1.896 178.121 176.600 -0.626 0.000 1.052 16 K CA 1.108 57.059 56.287 -0.560 0.000 0.948 16 K CB -0.947 31.028 32.500 -0.875 0.000 0.728 16 K HN 0.353 nan 8.250 nan 0.000 0.448 17 V N 1.416 120.794 119.914 -0.893 0.000 2.407 17 V HA -0.200 3.923 4.120 0.004 0.000 0.248 17 V C 2.114 177.712 176.094 -0.826 0.000 1.055 17 V CA 1.622 63.162 62.300 -1.267 0.000 1.049 17 V CB -0.430 30.279 31.823 -1.857 0.000 0.662 17 V HN 0.298 nan 8.190 nan 0.000 0.455 18 E N 0.031 119.854 120.200 -0.629 0.000 2.331 18 E HA -0.153 4.199 4.350 0.004 0.000 0.199 18 E C 2.124 178.611 176.600 -0.190 0.000 1.008 18 E CA 1.047 57.243 56.400 -0.340 0.000 0.843 18 E CB -0.289 29.278 29.700 -0.221 0.000 0.761 18 E HN 0.620 nan 8.360 nan 0.000 0.507 19 A N 0.278 122.998 122.820 -0.166 0.000 2.014 19 A HA -0.093 4.229 4.320 0.004 0.000 0.218 19 A C 0.935 178.506 177.584 -0.022 0.000 1.163 19 A CA 1.334 53.328 52.037 -0.072 0.000 0.652 19 A CB 0.289 19.261 19.000 -0.047 0.000 0.808 19 A HN 0.172 nan 8.150 nan 0.000 0.449 20 D N -1.092 119.318 120.400 0.017 0.000 2.978 20 D HA 0.203 4.845 4.640 0.004 0.000 0.268 20 D C 0.925 177.316 176.300 0.152 0.000 1.252 20 D CA 0.366 54.409 54.000 0.072 0.000 0.771 20 D CB 0.417 41.255 40.800 0.064 0.000 1.361 20 D HN 0.097 nan 8.370 nan 0.000 0.558 21 V N 0.323 120.237 119.914 0.001 0.000 2.343 21 V HA -0.057 4.065 4.120 0.004 0.000 0.247 21 V C 2.238 178.340 176.094 0.014 0.000 1.051 21 V CA 1.762 64.037 62.300 -0.042 0.000 1.036 21 V CB -1.035 30.740 31.823 -0.080 0.000 0.654 21 V HN 0.318 nan 8.190 nan 0.000 0.451 22 A N 1.481 124.306 122.820 0.008 0.000 1.877 22 A HA 0.045 4.367 4.320 0.004 0.000 0.216 22 A C 2.427 179.998 177.584 -0.021 0.000 1.186 22 A CA 2.082 54.117 52.037 -0.004 0.000 0.620 22 A CB -1.569 17.428 19.000 -0.005 0.000 0.822 22 A HN 0.712 nan 8.150 nan 0.000 0.443 23 G N -1.393 107.385 108.800 -0.036 0.000 2.422 23 G HA2 -0.215 3.747 3.960 0.004 0.000 0.218 23 G HA3 -0.215 3.747 3.960 0.004 0.000 0.218 23 G C 1.375 176.187 174.900 -0.147 0.000 1.146 23 G CA 1.297 46.333 45.100 -0.107 0.000 0.769 23 G HN 0.702 nan 8.290 nan 0.000 0.547 24 H N 0.046 119.047 119.070 -0.116 0.000 2.357 24 H HA 0.044 4.601 4.556 0.003 0.000 0.301 24 H C 2.840 178.100 175.328 -0.113 0.000 1.082 24 H CA 1.376 57.346 56.048 -0.131 0.000 1.342 24 H CB -0.236 29.416 29.762 -0.183 0.000 1.389 24 H HN 0.352 nan 8.280 nan 0.000 0.511 25 G N 0.071 108.884 108.800 0.021 0.000 2.418 25 G HA2 -0.267 3.696 3.960 0.004 0.000 0.217 25 G HA3 -0.267 3.696 3.960 0.004 0.000 0.217 25 G C 1.457 176.301 174.900 -0.093 0.000 1.158 25 G CA 0.673 45.754 45.100 -0.031 0.000 0.771 25 G HN 0.401 nan 8.290 nan 0.000 0.545 26 Q N 0.066 119.808 119.800 -0.097 0.000 2.084 26 Q HA -0.098 4.244 4.340 0.004 0.000 0.202 26 Q C 2.261 178.175 176.000 -0.144 0.000 0.978 26 Q CA 1.386 57.110 55.803 -0.131 0.000 0.844 26 Q CB -0.097 28.579 28.738 -0.103 0.000 0.898 26 Q HN 0.329 nan 8.270 nan 0.000 0.426 27 D N 0.575 120.901 120.400 -0.122 0.000 2.117 27 D HA -0.128 4.514 4.640 0.004 0.000 0.197 27 D C 1.828 178.064 176.300 -0.106 0.000 0.987 27 D CA 0.996 54.930 54.000 -0.111 0.000 0.829 27 D CB -0.139 40.590 40.800 -0.118 0.000 0.961 27 D HN 0.235 nan 8.370 nan 0.000 0.460 28 I N 0.349 120.861 120.570 -0.096 0.000 2.202 28 I HA -0.216 3.956 4.170 0.004 0.000 0.242 28 I C 2.377 178.369 176.117 -0.209 0.000 1.091 28 I CA 0.708 61.955 61.300 -0.089 0.000 1.368 28 I CB -0.140 37.842 38.000 -0.030 0.000 1.058 28 I HN -0.031 nan 8.210 nan 0.000 0.410 29 L N 0.268 121.291 121.223 -0.333 0.000 2.093 29 L HA -0.196 4.146 4.340 0.004 0.000 0.208 29 L C 2.507 178.851 176.870 -0.877 0.000 1.085 29 L CA 1.370 55.768 54.840 -0.737 0.000 0.755 29 L CB -0.430 41.168 42.059 -0.768 0.000 0.904 29 L HN 0.228 nan 8.230 nan 0.000 0.435 30 I N -0.408 119.911 120.570 -0.418 0.000 2.226 30 I HA -0.295 3.877 4.170 0.004 0.000 0.245 30 I C 2.835 178.866 176.117 -0.143 0.000 1.100 30 I CA 1.153 62.337 61.300 -0.195 0.000 1.374 30 I CB -0.293 37.640 38.000 -0.112 0.000 1.057 30 I HN 0.241 nan 8.210 nan 0.000 0.413 31 R N 1.024 121.432 120.500 -0.152 0.000 2.081 31 R HA -0.211 4.131 4.340 0.004 0.000 0.235 31 R C 2.363 178.609 176.300 -0.090 0.000 1.131 31 R CA 1.459 57.493 56.100 -0.110 0.000 0.960 31 R CB -0.283 29.969 30.300 -0.081 0.000 0.856 31 R HN 0.210 nan 8.270 nan 0.000 0.436 32 L N 0.184 121.333 121.223 -0.123 0.000 2.012 32 L HA -0.135 4.207 4.340 0.004 0.000 0.210 32 L C 1.792 178.721 176.870 0.098 0.000 1.073 32 L CA 1.783 56.615 54.840 -0.012 0.000 0.748 32 L CB -0.565 41.414 42.059 -0.132 0.000 0.891 32 L HN 0.119 nan 8.230 nan 0.000 0.431 33 F N 0.134 120.074 119.950 -0.018 0.000 2.146 33 F HA -0.121 4.408 4.527 0.004 0.000 0.298 33 F C 2.384 178.137 175.800 -0.079 0.000 1.096 33 F CA 0.975 58.951 58.000 -0.041 0.000 1.275 33 F CB -1.086 37.864 39.000 -0.084 0.000 1.008 33 F HN 0.094 nan 8.300 nan 0.000 0.480 34 K N -0.115 120.334 120.400 0.081 0.000 2.062 34 K HA -0.004 4.318 4.320 0.004 0.000 0.205 34 K C 2.156 178.672 176.600 -0.139 0.000 1.051 34 K CA 1.234 57.502 56.287 -0.031 0.000 0.941 34 K CB -0.847 31.620 32.500 -0.054 0.000 0.719 34 K HN 0.147 nan 8.250 nan 0.000 0.440 35 S N 0.279 115.843 115.700 -0.226 0.000 2.406 35 S HA -0.050 4.422 4.470 0.004 0.000 0.228 35 S C 0.469 174.546 174.600 -0.872 0.000 1.020 35 S CA 0.671 58.557 58.200 -0.524 0.000 0.965 35 S CB -0.057 62.799 63.200 -0.575 0.000 0.798 35 S HN 0.324 nan 8.310 nan 0.000 0.488 36 H N -0.452 118.486 119.070 -0.219 0.000 2.607 36 H HA 0.245 4.802 4.556 0.002 0.000 0.248 36 H C -2.475 172.778 175.328 -0.124 0.000 1.355 36 H CA -1.643 54.218 56.048 -0.312 0.000 1.524 36 H CB 0.903 30.284 29.762 -0.635 0.000 1.563 36 H HN 0.107 nan 8.280 nan 0.000 0.509 37 P HA -0.218 nan 4.420 nan 0.000 0.218 37 P C 1.794 179.116 177.300 0.036 0.000 1.146 37 P CA 1.214 64.321 63.100 0.012 0.000 0.813 37 P CB 0.411 32.101 31.700 -0.017 0.000 0.778 38 E N -0.143 120.076 120.200 0.032 0.000 2.265 38 E HA -0.185 4.168 4.350 0.004 0.000 0.196 38 E C 1.454 178.100 176.600 0.077 0.000 0.996 38 E CA 2.049 58.493 56.400 0.072 0.000 0.832 38 E CB -1.570 28.200 29.700 0.117 0.000 0.756 38 E HN 0.331 nan 8.360 nan 0.000 0.491 39 T N -0.223 114.341 114.554 0.017 0.000 2.857 39 T HA -0.113 4.239 4.350 0.004 0.000 0.266 39 T C 2.010 176.974 174.700 0.440 0.000 1.048 39 T CA 0.981 63.200 62.100 0.199 0.000 1.139 39 T CB -0.424 68.621 68.868 0.295 0.000 0.874 39 T HN 0.140 nan 8.240 nan 0.000 0.455 40 L N 1.554 122.898 121.223 0.200 0.000 2.131 40 L HA 0.096 4.438 4.340 0.004 0.000 0.210 40 L C 2.431 179.349 176.870 0.079 0.000 1.092 40 L CA 1.788 56.511 54.840 -0.194 0.000 0.759 40 L CB -1.043 40.706 42.059 -0.516 0.000 0.903 40 L HN 0.161 nan 8.230 nan 0.000 0.435 41 E N -0.250 120.015 120.200 0.108 0.000 2.265 41 E HA -0.177 4.175 4.350 0.004 0.000 0.196 41 E C 1.843 178.527 176.600 0.140 0.000 0.996 41 E CA 0.843 57.310 56.400 0.112 0.000 0.832 41 E CB -0.089 29.676 29.700 0.109 0.000 0.756 41 E HN 0.308 nan 8.360 nan 0.000 0.491 42 K N -0.540 119.972 120.400 0.187 0.000 2.432 42 K HA -0.003 4.319 4.320 0.004 0.000 0.196 42 K C -0.265 176.263 176.600 -0.119 0.000 1.038 42 K CA 0.219 56.530 56.287 0.040 0.000 0.986 42 K CB 0.008 32.523 32.500 0.025 0.000 0.782 42 K HN 0.121 nan 8.250 nan 0.000 0.485 43 F N 1.296 121.284 119.950 0.063 0.000 2.293 43 F HA 0.144 4.673 4.527 0.002 0.000 0.370 43 F C 1.063 176.828 175.800 -0.058 0.000 1.090 43 F CA -0.704 57.299 58.000 0.006 0.000 1.133 43 F CB 1.160 40.250 39.000 0.150 0.000 1.360 43 F HN -0.168 nan 8.300 nan 0.000 0.489 44 D N 1.225 121.657 120.400 0.053 0.000 2.178 44 D HA -0.138 4.504 4.640 0.004 0.000 0.201 44 D C 2.299 178.587 176.300 -0.019 0.000 0.980 44 D CA 1.034 55.045 54.000 0.017 0.000 0.842 44 D CB 0.016 40.806 40.800 -0.016 0.000 0.948 44 D HN 0.458 nan 8.370 nan 0.000 0.472 45 R N -0.811 119.598 120.500 -0.151 0.000 2.120 45 R HA -0.105 4.237 4.340 0.004 0.000 0.234 45 R C 0.885 176.949 176.300 -0.392 0.000 1.123 45 R CA 1.099 56.945 56.100 -0.423 0.000 0.975 45 R CB 0.030 29.806 30.300 -0.873 0.000 0.866 45 R HN 0.141 nan 8.270 nan 0.000 0.446 46 F N -0.434 119.576 119.950 0.100 0.000 2.746 46 F HA 0.190 4.720 4.527 0.004 0.000 0.320 46 F C 1.222 176.869 175.800 -0.254 0.000 1.097 46 F CA -0.402 57.532 58.000 -0.111 0.000 1.195 46 F CB 0.314 39.145 39.000 -0.283 0.000 1.056 46 F HN -0.078 nan 8.300 nan 0.000 0.562 47 K N 1.007 121.447 120.400 0.068 0.000 2.519 47 K HA -0.171 4.151 4.320 0.004 0.000 0.196 47 K C 1.458 178.054 176.600 -0.007 0.000 1.041 47 K CA 1.668 57.950 56.287 -0.009 0.000 0.954 47 K CB -0.826 31.695 32.500 0.035 0.000 0.774 47 K HN 0.448 nan 8.250 nan 0.000 0.480 48 H N 0.924 120.001 119.070 0.012 0.000 2.547 48 H HA 0.108 4.666 4.556 0.004 0.000 0.272 48 H C 0.362 175.694 175.328 0.007 0.000 0.989 48 H CA -0.101 55.953 56.048 0.010 0.000 1.214 48 H CB -0.449 29.323 29.762 0.017 0.000 1.389 48 H HN 0.109 nan 8.280 nan 0.000 0.577 49 L N 2.031 122.977 121.223 -0.463 0.000 2.361 49 L HA 0.134 4.476 4.340 0.004 0.000 0.278 49 L C 1.038 177.814 176.870 -0.157 0.000 1.113 49 L CA 0.008 54.660 54.840 -0.313 0.000 0.849 49 L CB 1.103 42.954 42.059 -0.345 0.000 1.155 49 L HN 0.105 nan 8.230 nan 0.000 0.452 50 K N 0.725 121.073 120.400 -0.085 0.000 2.399 50 K HA 0.134 4.457 4.320 0.004 0.000 0.196 50 K C 0.468 177.042 176.600 -0.044 0.000 1.103 50 K CA 0.221 56.475 56.287 -0.054 0.000 0.986 50 K CB 0.889 33.374 32.500 -0.024 0.000 0.952 50 K HN 0.771 nan 8.250 nan 0.000 0.541 51 T N -2.383 112.147 114.554 -0.041 0.000 2.907 51 T HA 0.217 4.569 4.350 0.004 0.000 0.290 51 T C 0.795 175.476 174.700 -0.032 0.000 1.066 51 T CA -0.866 61.216 62.100 -0.031 0.000 1.012 51 T CB 2.423 71.278 68.868 -0.021 0.000 1.184 51 T HN 0.056 nan 8.240 nan 0.000 0.522 52 E N 0.369 120.553 120.200 -0.027 0.000 2.106 52 E HA -0.058 4.294 4.350 0.004 0.000 0.192 52 E C 2.201 178.784 176.600 -0.029 0.000 0.984 52 E CA 1.141 57.525 56.400 -0.027 0.000 0.806 52 E CB -0.499 29.183 29.700 -0.029 0.000 0.750 52 E HN 0.760 nan 8.360 nan 0.000 0.458 53 A N 1.159 123.964 122.820 -0.025 0.000 1.902 53 A HA -0.234 4.088 4.320 0.004 0.000 0.217 53 A C 1.934 179.507 177.584 -0.018 0.000 1.181 53 A CA 1.713 53.738 52.037 -0.021 0.000 0.623 53 A CB -0.519 18.472 19.000 -0.015 0.000 0.818 53 A HN 0.344 nan 8.150 nan 0.000 0.443 54 E N -0.627 119.562 120.200 -0.018 0.000 2.077 54 E HA -0.189 4.163 4.350 0.004 0.000 0.193 54 E C 2.118 178.701 176.600 -0.029 0.000 0.989 54 E CA 1.531 57.922 56.400 -0.014 0.000 0.800 54 E CB -0.289 29.399 29.700 -0.019 0.000 0.746 54 E HN 0.675 nan 8.360 nan 0.000 0.452 55 M N 0.606 120.178 119.600 -0.046 0.000 2.086 55 M HA -0.183 4.299 4.480 0.004 0.000 0.261 55 M C 2.112 178.379 176.300 -0.055 0.000 1.067 55 M CA 1.496 56.761 55.300 -0.060 0.000 1.116 55 M CB -0.219 32.360 32.600 -0.034 0.000 1.348 55 M HN -0.068 nan 8.290 nan 0.000 0.407 56 K N 0.196 120.570 120.400 -0.044 0.000 2.209 56 K HA -0.047 4.275 4.320 0.004 0.000 0.204 56 K C 1.884 178.467 176.600 -0.028 0.000 1.048 56 K CA 1.235 57.496 56.287 -0.043 0.000 0.940 56 K CB -0.143 32.332 32.500 -0.041 0.000 0.729 56 K HN 0.315 nan 8.250 nan 0.000 0.451 57 A N 0.862 123.673 122.820 -0.014 0.000 2.132 57 A HA 0.009 4.331 4.320 0.004 0.000 0.213 57 A C 1.096 178.692 177.584 0.021 0.000 1.154 57 A CA 0.058 52.097 52.037 0.003 0.000 0.753 57 A CB 0.159 19.166 19.000 0.011 0.000 0.826 57 A HN 0.135 nan 8.150 nan 0.000 0.469 58 S N 0.141 115.854 115.700 0.021 0.000 2.465 58 S HA 0.158 4.630 4.470 0.004 0.000 0.280 58 S C 0.958 175.593 174.600 0.059 0.000 1.232 58 S CA -0.017 58.219 58.200 0.061 0.000 1.066 58 S CB 0.724 63.964 63.200 0.067 0.000 0.929 58 S HN 0.450 nan 8.310 nan 0.000 0.494 59 E N 3.885 124.134 120.200 0.082 0.000 2.158 59 E HA -0.066 4.287 4.350 0.004 0.000 0.191 59 E C 1.308 177.979 176.600 0.119 0.000 0.982 59 E CA 1.417 57.863 56.400 0.076 0.000 0.823 59 E CB -0.142 29.598 29.700 0.066 0.000 0.766 59 E HN 0.824 nan 8.360 nan 0.000 0.468 60 D N -0.526 119.984 120.400 0.184 0.000 2.178 60 D HA -0.127 4.516 4.640 0.004 0.000 0.202 60 D C 1.966 178.500 176.300 0.391 0.000 0.974 60 D CA 0.867 55.038 54.000 0.284 0.000 0.841 60 D CB -0.088 40.904 40.800 0.319 0.000 0.953 60 D HN 0.297 nan 8.370 nan 0.000 0.478 61 L N 0.206 121.561 121.223 0.221 0.000 2.056 61 L HA -0.129 4.213 4.340 0.004 0.000 0.207 61 L C 2.292 179.122 176.870 -0.066 0.000 1.078 61 L CA 1.391 56.092 54.840 -0.232 0.000 0.749 61 L CB -0.280 41.505 42.059 -0.455 0.000 0.901 61 L HN -0.054 nan 8.230 nan 0.000 0.433 62 K N 0.113 120.508 120.400 -0.007 0.000 2.057 62 K HA -0.285 4.037 4.320 0.004 0.000 0.207 62 K C 2.274 178.906 176.600 0.053 0.000 1.049 62 K CA 1.866 58.154 56.287 0.001 0.000 0.931 62 K CB -0.092 32.412 32.500 0.006 0.000 0.714 62 K HN 0.253 nan 8.250 nan 0.000 0.440 63 K N -0.427 120.040 120.400 0.112 0.000 2.057 63 K HA -0.242 4.080 4.320 0.004 0.000 0.207 63 K C 2.106 178.820 176.600 0.190 0.000 1.049 63 K CA 1.878 58.248 56.287 0.140 0.000 0.931 63 K CB -0.217 32.379 32.500 0.161 0.000 0.714 63 K HN 0.245 nan 8.250 nan 0.000 0.440 64 H N -0.434 118.739 119.070 0.171 0.000 2.395 64 H HA 0.056 4.614 4.556 0.003 0.000 0.299 64 H C 1.817 177.216 175.328 0.119 0.000 1.070 64 H CA 1.810 57.983 56.048 0.210 0.000 1.356 64 H CB -0.391 29.618 29.762 0.412 0.000 1.401 64 H HN 0.376 nan 8.280 nan 0.000 0.524 65 G N -0.258 108.557 108.800 0.025 0.000 2.442 65 G HA2 -0.232 3.730 3.960 0.004 0.000 0.219 65 G HA3 -0.232 3.730 3.960 0.004 0.000 0.219 65 G C 1.766 176.640 174.900 -0.042 0.000 1.141 65 G CA 1.196 46.263 45.100 -0.055 0.000 0.763 65 G HN 0.376 nan 8.290 nan 0.000 0.554 66 V N 0.678 120.586 119.914 -0.009 0.000 2.427 66 V HA -0.147 3.976 4.120 0.004 0.000 0.248 66 V C 3.107 179.199 176.094 -0.003 0.000 1.051 66 V CA 2.220 64.523 62.300 0.005 0.000 1.048 66 V CB -0.795 31.042 31.823 0.023 0.000 0.666 66 V HN 0.365 nan 8.190 nan 0.000 0.456 67 T N 0.145 114.679 114.554 -0.033 0.000 2.684 67 T HA -0.176 4.176 4.350 0.004 0.000 0.267 67 T C 1.967 176.622 174.700 -0.076 0.000 1.036 67 T CA 1.767 63.841 62.100 -0.044 0.000 1.148 67 T CB -0.216 68.619 68.868 -0.055 0.000 0.863 67 T HN 0.272 nan 8.240 nan 0.000 0.436 68 V N 1.556 121.367 119.914 -0.172 0.000 2.295 68 V HA -0.105 4.017 4.120 0.004 0.000 0.246 68 V C 2.494 178.587 176.094 -0.001 0.000 1.049 68 V CA 1.482 63.727 62.300 -0.092 0.000 1.024 68 V CB -0.619 31.148 31.823 -0.094 0.000 0.648 68 V HN 0.454 nan 8.190 nan 0.000 0.447 69 L N -0.484 120.766 121.223 0.045 0.000 2.141 69 L HA -0.130 4.213 4.340 0.004 0.000 0.209 69 L C 2.558 179.560 176.870 0.219 0.000 1.094 69 L CA 1.653 56.602 54.840 0.182 0.000 0.763 69 L CB -1.000 41.150 42.059 0.152 0.000 0.908 69 L HN 0.385 nan 8.230 nan 0.000 0.437 70 T N 0.094 114.715 114.554 0.111 0.000 2.777 70 T HA -0.100 4.252 4.350 0.004 0.000 0.266 70 T C 2.054 176.787 174.700 0.055 0.000 1.040 70 T CA 1.267 63.426 62.100 0.098 0.000 1.141 70 T CB -0.082 68.823 68.868 0.061 0.000 0.868 70 T HN 0.428 nan 8.240 nan 0.000 0.444 71 A N 1.240 124.075 122.820 0.025 0.000 1.898 71 A HA 0.011 4.334 4.320 0.004 0.000 0.216 71 A C 2.225 179.762 177.584 -0.078 0.000 1.181 71 A CA 1.200 53.235 52.037 -0.005 0.000 0.620 71 A CB -0.780 18.228 19.000 0.013 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 L N 0.075 121.220 121.223 -0.129 0.000 2.056 72 L HA 0.023 4.365 4.340 0.004 0.000 0.207 72 L C 2.381 178.974 176.870 -0.460 0.000 1.078 72 L CA 2.220 56.862 54.840 -0.330 0.000 0.749 72 L CB -1.004 40.835 42.059 -0.366 0.000 0.901 72 L HN 0.297 nan 8.230 nan 0.000 0.433 73 G N -1.098 107.518 108.800 -0.307 0.000 2.422 73 G HA2 -0.241 3.722 3.960 0.004 0.000 0.218 73 G HA3 -0.241 3.722 3.960 0.004 0.000 0.218 73 G C 1.600 176.350 174.900 -0.250 0.000 1.146 73 G CA 0.723 45.569 45.100 -0.424 0.000 0.769 73 G HN 0.611 nan 8.290 nan 0.000 0.547 74 A N 0.521 123.274 122.820 -0.110 0.000 1.933 74 A HA 0.079 4.401 4.320 0.004 0.000 0.218 74 A C 2.379 179.906 177.584 -0.094 0.000 1.175 74 A CA 1.157 53.151 52.037 -0.072 0.000 0.628 74 A CB -0.293 18.693 19.000 -0.023 0.000 0.814 74 A HN 0.388 nan 8.150 nan 0.000 0.444 75 I N -0.380 120.117 120.570 -0.121 0.000 2.163 75 I HA -0.239 3.933 4.170 0.004 0.000 0.240 75 I C 2.361 178.430 176.117 -0.080 0.000 1.081 75 I CA 1.092 62.354 61.300 -0.062 0.000 1.353 75 I CB -0.314 37.625 38.000 -0.101 0.000 1.054 75 I HN 0.286 nan 8.210 nan 0.000 0.407 76 L N 0.452 121.542 121.223 -0.223 0.000 2.043 76 L HA -0.255 4.087 4.340 0.004 0.000 0.212 76 L C 2.336 179.057 176.870 -0.247 0.000 1.075 76 L CA 1.598 56.320 54.840 -0.197 0.000 0.752 76 L CB -0.644 41.159 42.059 -0.427 0.000 0.891 76 L HN 0.216 nan 8.230 nan 0.000 0.432 77 K N -0.387 119.872 120.400 -0.234 0.000 2.442 77 K HA -0.098 4.224 4.320 0.004 0.000 0.198 77 K C 1.777 178.222 176.600 -0.260 0.000 1.042 77 K CA 0.522 56.685 56.287 -0.207 0.000 0.958 77 K CB 0.099 32.524 32.500 -0.124 0.000 0.766 77 K HN 0.096 nan 8.250 nan 0.000 0.474 78 K N 0.862 121.113 120.400 -0.248 0.000 2.418 78 K HA 0.030 4.352 4.320 0.004 0.000 0.195 78 K C -0.120 176.228 176.600 -0.420 0.000 1.035 78 K CA 0.326 56.472 56.287 -0.234 0.000 1.003 78 K CB 0.239 32.697 32.500 -0.070 0.000 0.793 78 K HN 0.049 nan 8.250 nan 0.000 0.494 79 K N 0.132 120.068 120.400 -0.773 0.000 3.278 79 K HA -0.263 4.060 4.320 0.004 0.000 0.270 79 K C 0.683 176.819 176.600 -0.773 0.000 0.955 79 K CA 0.293 55.583 56.287 -1.663 0.000 0.723 79 K CB -1.842 29.738 32.500 -1.532 0.000 1.382 79 K HN 0.496 nan 8.250 nan 0.000 0.461 80 G N -0.261 108.344 108.800 -0.324 0.000 2.299 80 G HA2 -0.330 3.632 3.960 0.004 0.000 0.237 80 G HA3 -0.330 3.632 3.960 0.004 0.000 0.237 80 G C 0.015 174.595 174.900 -0.533 0.000 1.027 80 G CA 0.281 45.237 45.100 -0.240 0.000 0.619 80 G HN 0.654 nan 8.290 nan 0.000 0.513 81 H N 1.623 120.452 119.070 -0.401 0.000 2.638 81 H HA 0.214 4.772 4.556 0.003 0.000 0.232 81 H C 1.155 176.381 175.328 -0.170 0.000 1.756 81 H CA 0.496 56.387 56.048 -0.261 0.000 1.234 81 H CB -0.573 29.084 29.762 -0.175 0.000 1.616 81 H HN 0.826 nan 8.280 nan 0.000 0.510 82 H N -0.692 118.408 119.070 0.050 0.000 2.487 82 H HA 0.129 4.687 4.556 0.003 0.000 0.290 82 H C 0.425 175.771 175.328 0.031 0.000 1.081 82 H CA -0.277 55.791 56.048 0.035 0.000 1.116 82 H CB 0.443 30.233 29.762 0.046 0.000 1.560 82 H HN 0.254 nan 8.280 nan 0.000 0.548 83 E N 2.348 122.664 120.200 0.193 0.000 2.065 83 E HA -0.213 4.139 4.350 0.004 0.000 0.201 83 E C 2.455 179.114 176.600 0.098 0.000 1.016 83 E CA 1.990 58.471 56.400 0.136 0.000 0.818 83 E CB -0.213 29.521 29.700 0.057 0.000 0.749 83 E HN 0.622 nan 8.360 nan 0.000 0.453 84 A N 0.615 123.483 122.820 0.079 0.000 1.969 84 A HA -0.183 4.139 4.320 0.004 0.000 0.218 84 A C 1.861 179.481 177.584 0.060 0.000 1.169 84 A CA 1.594 53.666 52.037 0.058 0.000 0.635 84 A CB -0.343 18.684 19.000 0.045 0.000 0.810 84 A HN 0.119 nan 8.150 nan 0.000 0.445 85 E N -0.449 119.796 120.200 0.076 0.000 2.112 85 E HA 0.021 4.374 4.350 0.004 0.000 0.190 85 E C 1.834 178.467 176.600 0.056 0.000 0.979 85 E CA 0.534 56.973 56.400 0.064 0.000 0.814 85 E CB -0.318 29.422 29.700 0.066 0.000 0.762 85 E HN 0.563 nan 8.360 nan 0.000 0.460 86 L N 0.527 121.781 121.223 0.051 0.000 2.156 86 L HA -0.103 4.239 4.340 0.004 0.000 0.208 86 L C 2.122 179.002 176.870 0.017 0.000 1.095 86 L CA 1.109 55.952 54.840 0.006 0.000 0.770 86 L CB 0.022 42.053 42.059 -0.047 0.000 0.914 86 L HN 0.036 nan 8.230 nan 0.000 0.439 87 K N -0.057 120.364 120.400 0.035 0.000 1.991 87 K HA -0.181 4.141 4.320 0.004 0.000 0.212 87 K C -0.367 176.255 176.600 0.035 0.000 1.049 87 K CA 1.973 58.280 56.287 0.032 0.000 0.932 87 K CB -1.085 31.434 32.500 0.032 0.000 0.717 87 K HN 0.290 nan 8.250 nan 0.000 0.441 88 P HA -0.156 nan 4.420 nan 0.000 0.216 88 P C 1.383 178.738 177.300 0.091 0.000 1.153 88 P CA 0.882 64.017 63.100 0.058 0.000 0.848 88 P CB 0.037 31.776 31.700 0.067 0.000 0.787 89 L N -0.171 121.110 121.223 0.095 0.000 1.994 89 L HA -0.134 4.208 4.340 0.004 0.000 0.208 89 L C 2.319 179.274 176.870 0.141 0.000 1.071 89 L CA 2.223 57.135 54.840 0.120 0.000 0.745 89 L CB -1.519 40.559 42.059 0.031 0.000 0.892 89 L HN -0.112 nan 8.230 nan 0.000 0.431 90 A N -1.294 121.573 122.820 0.078 0.000 1.902 90 A HA -0.268 4.054 4.320 0.004 0.000 0.217 90 A C 2.174 179.771 177.584 0.022 0.000 1.181 90 A CA 1.862 53.978 52.037 0.131 0.000 0.623 90 A CB -0.622 18.442 19.000 0.106 0.000 0.818 90 A HN 0.651 nan 8.150 nan 0.000 0.443 91 Q N 0.102 119.893 119.800 -0.016 0.000 2.061 91 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 91 Q C 2.537 178.436 176.000 -0.168 0.000 0.984 91 Q CA 2.254 57.995 55.803 -0.103 0.000 0.846 91 Q CB -0.318 28.389 28.738 -0.051 0.000 0.902 91 Q HN 0.865 nan 8.270 nan 0.000 0.421 92 S N -0.225 115.435 115.700 -0.067 0.000 2.383 92 S HA -0.168 4.304 4.470 0.004 0.000 0.227 92 S C 1.583 175.958 174.600 -0.376 0.000 1.026 92 S CA 1.229 59.297 58.200 -0.220 0.000 0.981 92 S CB -0.419 62.754 63.200 -0.044 0.000 0.818 92 S HN 0.395 nan 8.310 nan 0.000 0.472 93 H N 1.892 120.892 119.070 -0.118 0.000 2.428 93 H HA 0.396 4.954 4.556 0.004 0.000 0.296 93 H C 2.445 177.591 175.328 -0.303 0.000 1.062 93 H CA 1.138 57.179 56.048 -0.012 0.000 1.350 93 H CB -0.594 29.297 29.762 0.216 0.000 1.403 93 H HN 0.577 nan 8.280 nan 0.000 0.533 94 A N -0.065 122.390 122.820 -0.608 0.000 1.855 94 A HA -0.130 4.192 4.320 0.004 0.000 0.213 94 A C 2.463 179.252 177.584 -1.324 0.000 1.195 94 A CA 2.020 53.240 52.037 -1.362 0.000 0.610 94 A CB -0.873 17.035 19.000 -1.820 0.000 0.837 94 A HN 0.541 nan 8.150 nan 0.000 0.444 95 T N -3.227 110.754 114.554 -0.955 0.000 3.035 95 T HA 0.098 4.450 4.350 0.004 0.000 0.259 95 T C 1.786 176.288 174.700 -0.330 0.000 1.078 95 T CA 1.414 63.171 62.100 -0.572 0.000 1.132 95 T CB 0.049 68.736 68.868 -0.303 0.000 0.900 95 T HN 0.413 nan 8.240 nan 0.000 0.480 96 K N -0.550 119.593 120.400 -0.428 0.000 2.225 96 K HA 0.076 4.398 4.320 0.004 0.000 0.204 96 K C 2.239 178.592 176.600 -0.411 0.000 1.047 96 K CA 0.284 56.310 56.287 -0.436 0.000 0.970 96 K CB 0.146 32.288 32.500 -0.597 0.000 0.939 96 K HN 0.320 nan 8.250 nan 0.000 0.472 97 H N 1.293 120.213 119.070 -0.250 0.000 2.512 97 H HA 0.148 4.706 4.556 0.003 0.000 0.279 97 H C -0.111 175.096 175.328 -0.201 0.000 0.999 97 H CA 0.567 56.455 56.048 -0.268 0.000 1.283 97 H CB 0.242 29.743 29.762 -0.436 0.000 1.421 97 H HN 0.136 nan 8.280 nan 0.000 0.554 98 K N 0.807 121.114 120.400 -0.154 0.000 3.619 98 K HA -0.126 4.197 4.320 0.004 0.000 0.275 98 K C -0.825 175.732 176.600 -0.072 0.000 0.993 98 K CA 0.225 56.436 56.287 -0.126 0.000 0.787 98 K CB -1.489 30.977 32.500 -0.057 0.000 1.431 98 K HN 0.179 nan 8.250 nan 0.000 0.451 99 I N 1.255 121.816 120.570 -0.015 0.000 2.297 99 I HA 0.223 4.395 4.170 0.004 0.000 0.291 99 I C -1.821 174.306 176.117 0.016 0.000 1.033 99 I CA -2.802 58.512 61.300 0.024 0.000 1.253 99 I CB 0.403 38.554 38.000 0.252 0.000 1.396 99 I HN -0.045 nan 8.210 nan 0.000 0.476 100 P HA 0.147 nan 4.420 nan 0.000 0.269 100 P C 1.342 178.553 177.300 -0.148 0.000 1.215 100 P CA -0.281 62.693 63.100 -0.210 0.000 0.780 100 P CB 1.061 32.464 31.700 -0.495 0.000 0.898 101 I N 1.405 121.880 120.570 -0.157 0.000 2.454 101 I HA -0.208 3.964 4.170 0.004 0.000 0.254 101 I C 1.970 177.956 176.117 -0.219 0.000 1.156 101 I CA 1.713 62.846 61.300 -0.278 0.000 1.433 101 I CB -1.041 36.760 38.000 -0.331 0.000 1.082 101 I HN 0.453 nan 8.210 nan 0.000 0.432 102 K N 0.882 121.146 120.400 -0.227 0.000 2.152 102 K HA -0.205 4.117 4.320 0.004 0.000 0.206 102 K C 2.015 178.248 176.600 -0.611 0.000 1.048 102 K CA 1.526 57.589 56.287 -0.375 0.000 0.933 102 K CB -0.330 31.989 32.500 -0.301 0.000 0.721 102 K HN 0.155 nan 8.250 nan 0.000 0.447 103 Y N 0.481 120.484 120.300 -0.494 0.000 2.352 103 Y HA -0.025 4.526 4.550 0.002 0.000 0.292 103 Y C 1.796 177.634 175.900 -0.104 0.000 1.136 103 Y CA 0.554 58.487 58.100 -0.277 0.000 1.227 103 Y CB -0.399 38.107 38.460 0.076 0.000 0.991 103 Y HN -0.002 nan 8.280 nan 0.000 0.545 104 L N -0.414 120.846 121.223 0.062 0.000 2.156 104 L HA -0.168 4.174 4.340 0.004 0.000 0.208 104 L C 2.410 179.322 176.870 0.070 0.000 1.095 104 L CA 1.485 56.392 54.840 0.112 0.000 0.770 104 L CB -0.461 41.626 42.059 0.046 0.000 0.914 104 L HN 0.198 nan 8.230 nan 0.000 0.439 105 E N 0.445 120.601 120.200 -0.073 0.000 2.077 105 E HA -0.217 4.135 4.350 0.004 0.000 0.193 105 E C 2.224 178.864 176.600 0.066 0.000 0.989 105 E CA 1.245 57.620 56.400 -0.040 0.000 0.800 105 E CB 0.025 29.643 29.700 -0.137 0.000 0.746 105 E HN 0.283 nan 8.360 nan 0.000 0.452 106 F N 1.095 121.015 119.950 -0.050 0.000 2.095 106 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 106 F C 2.423 178.218 175.800 -0.009 0.000 1.104 106 F CA 0.803 58.686 58.000 -0.196 0.000 1.232 106 F CB -0.923 37.764 39.000 -0.521 0.000 0.987 106 F HN 0.121 nan 8.300 nan 0.000 0.475 107 I N -0.836 119.878 120.570 0.241 0.000 2.394 107 I HA -0.274 3.898 4.170 0.004 0.000 0.251 107 I C 2.252 178.458 176.117 0.149 0.000 1.136 107 I CA 0.948 62.357 61.300 0.181 0.000 1.425 107 I CB -0.208 37.901 38.000 0.181 0.000 1.079 107 I HN 0.020 nan 8.210 nan 0.000 0.425 108 S N 0.722 116.513 115.700 0.151 0.000 2.368 108 S HA -0.172 4.300 4.470 0.004 0.000 0.225 108 S C 1.767 176.462 174.600 0.158 0.000 1.030 108 S CA 1.258 59.539 58.200 0.135 0.000 0.999 108 S CB -0.238 63.043 63.200 0.135 0.000 0.844 108 S HN 0.473 nan 8.310 nan 0.000 0.459 109 E N 1.712 122.019 120.200 0.178 0.000 2.110 109 E HA -0.014 4.338 4.350 0.004 0.000 0.193 109 E C 2.252 178.969 176.600 0.195 0.000 0.988 109 E CA 1.059 57.575 56.400 0.193 0.000 0.804 109 E CB -0.623 29.204 29.700 0.212 0.000 0.745 109 E HN 0.510 nan 8.360 nan 0.000 0.458 110 A N 1.000 123.921 122.820 0.170 0.000 1.930 110 A HA -0.100 4.223 4.320 0.004 0.000 0.217 110 A C 2.347 180.017 177.584 0.144 0.000 1.175 110 A CA 0.902 53.019 52.037 0.133 0.000 0.627 110 A CB -0.564 18.483 19.000 0.078 0.000 0.815 110 A HN 0.165 nan 8.150 nan 0.000 0.443 111 I N -0.451 120.200 120.570 0.135 0.000 2.142 111 I HA -0.257 3.916 4.170 0.004 0.000 0.240 111 I C 2.295 178.489 176.117 0.128 0.000 1.078 111 I CA 1.419 62.795 61.300 0.128 0.000 1.343 111 I CB -0.296 37.786 38.000 0.136 0.000 1.046 111 I HN 0.279 nan 8.210 nan 0.000 0.405 112 I N -0.113 120.571 120.570 0.190 0.000 2.286 112 I HA -0.349 3.823 4.170 0.004 0.000 0.248 112 I C 2.617 178.888 176.117 0.255 0.000 1.115 112 I CA 1.557 63.021 61.300 0.273 0.000 1.392 112 I CB -0.480 37.726 38.000 0.343 0.000 1.065 112 I HN 0.285 nan 8.210 nan 0.000 0.418 113 H N 0.347 119.504 119.070 0.145 0.000 2.293 113 H HA -0.140 4.417 4.556 0.001 0.000 0.300 113 H C 2.171 177.547 175.328 0.081 0.000 1.082 113 H CA 2.040 58.163 56.048 0.124 0.000 1.308 113 H CB -0.030 29.779 29.762 0.077 0.000 1.375 113 H HN 0.036 nan 8.280 nan 0.000 0.495 114 V N 0.698 120.679 119.914 0.112 0.000 2.407 114 V HA -0.234 3.889 4.120 0.004 0.000 0.248 114 V C 2.610 178.635 176.094 -0.114 0.000 1.055 114 V CA 1.664 63.961 62.300 -0.004 0.000 1.049 114 V CB -0.559 31.278 31.823 0.024 0.000 0.662 114 V HN 0.431 nan 8.190 nan 0.000 0.455 115 L N -0.689 120.433 121.223 -0.168 0.000 2.093 115 L HA -0.179 4.163 4.340 0.004 0.000 0.208 115 L C 2.611 179.227 176.870 -0.424 0.000 1.085 115 L CA 1.744 56.352 54.840 -0.387 0.000 0.755 115 L CB -0.800 40.681 42.059 -0.964 0.000 0.904 115 L HN 0.482 nan 8.230 nan 0.000 0.435 116 H N -0.291 118.610 119.070 -0.282 0.000 2.395 116 H HA -0.087 4.474 4.556 0.008 0.000 0.299 116 H C 2.273 177.543 175.328 -0.097 0.000 1.070 116 H CA 1.598 57.683 56.048 0.062 0.000 1.356 116 H CB 0.491 30.371 29.762 0.196 0.000 1.401 116 H HN 0.224 nan 8.280 nan 0.000 0.524 117 S N 0.377 115.958 115.700 -0.199 0.000 2.383 117 S HA -0.053 4.419 4.470 0.004 0.000 0.227 117 S C 2.050 176.471 174.600 -0.300 0.000 1.026 117 S CA 0.919 58.980 58.200 -0.231 0.000 0.981 117 S CB 0.031 63.115 63.200 -0.194 0.000 0.818 117 S HN 0.487 nan 8.310 nan 0.000 0.472 118 R N 0.056 120.301 120.500 -0.426 0.000 2.290 118 R HA 0.164 4.506 4.340 0.004 0.000 0.197 118 R C -0.022 175.761 176.300 -0.861 0.000 0.913 118 R CA 0.535 56.231 56.100 -0.673 0.000 1.040 118 R CB 0.202 29.993 30.300 -0.848 0.000 0.992 118 R HN 0.412 nan 8.270 nan 0.000 0.500 119 H N -0.210 118.787 119.070 -0.121 0.000 2.825 119 H HA 0.162 4.719 4.556 0.003 0.000 0.226 119 H C -2.028 173.282 175.328 -0.030 0.000 1.414 119 H CA -1.770 54.240 56.048 -0.064 0.000 1.198 119 H CB 0.806 30.537 29.762 -0.051 0.000 2.013 119 H HN 0.004 nan 8.280 nan 0.000 0.530 120 P HA -0.177 nan 4.420 nan 0.000 0.216 120 P C 1.791 179.106 177.300 0.025 0.000 1.154 120 P CA 1.703 64.722 63.100 -0.136 0.000 0.865 120 P CB -0.072 31.511 31.700 -0.195 0.000 0.789 121 G N -0.422 108.410 108.800 0.054 0.000 2.471 121 G HA2 -0.162 3.800 3.960 0.004 0.000 0.219 121 G HA3 -0.162 3.800 3.960 0.004 0.000 0.219 121 G C 1.055 176.030 174.900 0.126 0.000 1.125 121 G CA 0.654 45.800 45.100 0.076 0.000 0.775 121 G HN 0.261 nan 8.290 nan 0.000 0.548 122 D N -1.149 119.368 120.400 0.195 0.000 2.501 122 D HA 0.160 4.803 4.640 0.004 0.000 0.224 122 D C -0.642 175.878 176.300 0.367 0.000 1.202 122 D CA -0.343 53.815 54.000 0.263 0.000 0.829 122 D CB 0.578 41.555 40.800 0.295 0.000 1.023 122 D HN 0.224 nan 8.370 nan 0.000 0.499 123 F N 1.287 121.296 119.950 0.099 0.000 2.576 123 F HA 0.346 4.876 4.527 0.006 0.000 0.365 123 F C 0.779 176.659 175.800 0.134 0.000 1.506 123 F CA -0.737 57.335 58.000 0.120 0.000 1.113 123 F CB 0.573 39.655 39.000 0.136 0.000 1.293 123 F HN -0.206 nan 8.300 nan 0.000 0.540 124 G N 0.363 109.180 108.800 0.028 0.000 2.611 124 G HA2 0.355 4.317 3.960 0.004 0.000 0.273 124 G HA3 0.355 4.317 3.960 0.004 0.000 0.273 124 G C 1.111 175.940 174.900 -0.118 0.000 1.305 124 G CA 0.007 45.106 45.100 -0.000 0.000 1.010 124 G HN 0.475 nan 8.290 nan 0.000 0.509 125 A N -0.195 122.577 122.820 -0.080 0.000 1.940 125 A HA -0.126 4.196 4.320 0.004 0.000 0.219 125 A C 2.055 179.552 177.584 -0.146 0.000 1.176 125 A CA 2.407 54.374 52.037 -0.117 0.000 0.631 125 A CB -0.568 18.392 19.000 -0.067 0.000 0.814 125 A HN 0.715 nan 8.150 nan 0.000 0.446 126 D N 0.419 120.751 120.400 -0.113 0.000 2.117 126 D HA -0.029 4.613 4.640 0.004 0.000 0.198 126 D C 1.833 178.050 176.300 -0.138 0.000 0.982 126 D CA 1.565 55.503 54.000 -0.103 0.000 0.828 126 D CB -0.827 39.934 40.800 -0.066 0.000 0.967 126 D HN 0.385 nan 8.370 nan 0.000 0.464 127 A N 0.514 123.226 122.820 -0.179 0.000 1.898 127 A HA -0.187 4.135 4.320 0.004 0.000 0.216 127 A C 2.316 179.624 177.584 -0.459 0.000 1.181 127 A CA 1.553 53.470 52.037 -0.201 0.000 0.620 127 A CB -0.711 18.236 19.000 -0.088 0.000 0.819 127 A HN 0.260 nan 8.150 nan 0.000 0.442 128 Q N -0.627 118.704 119.800 -0.782 0.000 2.061 128 Q HA -0.122 4.220 4.340 0.004 0.000 0.204 128 Q C 2.213 178.059 176.000 -0.257 0.000 0.984 128 Q CA 1.384 56.736 55.803 -0.751 0.000 0.846 128 Q CB -0.485 27.942 28.738 -0.517 0.000 0.902 128 Q HN 0.677 nan 8.270 nan 0.000 0.421 129 G N 0.585 109.269 108.800 -0.194 0.000 2.418 129 G HA2 -0.244 3.719 3.960 0.004 0.000 0.217 129 G HA3 -0.244 3.719 3.960 0.004 0.000 0.217 129 G C 1.484 176.324 174.900 -0.100 0.000 1.158 129 G CA 0.882 45.914 45.100 -0.113 0.000 0.771 129 G HN 0.426 nan 8.290 nan 0.000 0.545 130 A N 0.247 122.999 122.820 -0.113 0.000 1.877 130 A HA 0.017 4.339 4.320 0.004 0.000 0.216 130 A C 2.325 179.860 177.584 -0.082 0.000 1.186 130 A CA 2.265 54.229 52.037 -0.121 0.000 0.620 130 A CB -0.378 18.566 19.000 -0.094 0.000 0.822 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 M N 0.485 120.099 119.600 0.023 0.000 2.117 131 M HA -0.119 4.363 4.480 0.004 0.000 0.262 131 M C 1.678 178.030 176.300 0.087 0.000 1.065 131 M CA 2.168 57.553 55.300 0.142 0.000 1.114 131 M CB -0.854 32.000 32.600 0.423 0.000 1.361 131 M HN 0.500 nan 8.290 nan 0.000 0.408 132 N N -0.072 118.663 118.700 0.058 0.000 2.120 132 N HA -0.163 4.579 4.740 0.004 0.000 0.188 132 N C 1.519 177.033 175.510 0.006 0.000 1.024 132 N CA 1.669 54.747 53.050 0.046 0.000 0.852 132 N CB -0.071 38.433 38.487 0.028 0.000 1.003 132 N HN 0.432 nan 8.380 nan 0.000 0.424 133 K N -0.301 120.069 120.400 -0.050 0.000 2.057 133 K HA -0.052 4.270 4.320 0.004 0.000 0.207 133 K C 2.008 178.554 176.600 -0.089 0.000 1.049 133 K CA 1.192 57.427 56.287 -0.088 0.000 0.931 133 K CB -0.233 32.167 32.500 -0.167 0.000 0.714 133 K HN 0.275 nan 8.250 nan 0.000 0.440 134 A N 1.447 124.192 122.820 -0.125 0.000 1.902 134 A HA -0.130 4.192 4.320 0.004 0.000 0.217 134 A C 2.108 179.745 177.584 0.088 0.000 1.181 134 A CA 1.245 53.240 52.037 -0.070 0.000 0.623 134 A CB -0.604 18.364 19.000 -0.053 0.000 0.818 134 A HN 0.157 nan 8.150 nan 0.000 0.443 135 L N -0.829 120.437 121.223 0.073 0.000 2.093 135 L HA -0.165 4.177 4.340 0.004 0.000 0.208 135 L C 2.557 179.533 176.870 0.176 0.000 1.085 135 L CA 1.353 56.267 54.840 0.123 0.000 0.755 135 L CB -0.607 41.507 42.059 0.093 0.000 0.904 135 L HN 0.475 nan 8.230 nan 0.000 0.435 136 E N 0.099 120.357 120.200 0.097 0.000 2.072 136 E HA -0.243 4.109 4.350 0.004 0.000 0.191 136 E C 2.118 178.760 176.600 0.071 0.000 0.985 136 E CA 0.976 57.414 56.400 0.064 0.000 0.801 136 E CB -0.106 29.609 29.700 0.025 0.000 0.750 136 E HN 0.244 nan 8.360 nan 0.000 0.452 137 L N 0.855 122.141 121.223 0.105 0.000 2.017 137 L HA -0.175 4.167 4.340 0.004 0.000 0.208 137 L C 2.141 179.118 176.870 0.178 0.000 1.073 137 L CA 1.581 56.514 54.840 0.155 0.000 0.745 137 L CB -0.686 41.514 42.059 0.234 0.000 0.894 137 L HN 0.091 nan 8.230 nan 0.000 0.432 138 F N 0.512 120.479 119.950 0.028 0.000 2.095 138 F HA -0.239 4.289 4.527 0.001 0.000 0.298 138 F C 2.534 178.262 175.800 -0.119 0.000 1.104 138 F CA 1.901 59.834 58.000 -0.113 0.000 1.232 138 F CB -0.387 38.545 39.000 -0.112 0.000 0.987 138 F HN 0.022 nan 8.300 nan 0.000 0.475 139 R N 0.395 120.784 120.500 -0.185 0.000 2.092 139 R HA -0.165 4.177 4.340 0.004 0.000 0.231 139 R C 2.395 178.525 176.300 -0.283 0.000 1.119 139 R CA 1.584 57.483 56.100 -0.335 0.000 0.970 139 R CB -0.506 29.721 30.300 -0.121 0.000 0.864 139 R HN 0.361 nan 8.270 nan 0.000 0.440 140 K N 1.013 121.328 120.400 -0.142 0.000 2.026 140 K HA -0.178 4.144 4.320 0.004 0.000 0.208 140 K C 1.243 177.778 176.600 -0.109 0.000 1.048 140 K CA 2.071 58.300 56.287 -0.096 0.000 0.929 140 K CB 0.015 32.500 32.500 -0.025 0.000 0.713 140 K HN -0.023 nan 8.250 nan 0.000 0.439 141 D N 0.764 121.106 120.400 -0.097 0.000 2.144 141 D HA -0.113 4.529 4.640 0.004 0.000 0.200 141 D C 1.944 178.143 176.300 -0.167 0.000 0.978 141 D CA 0.750 54.709 54.000 -0.068 0.000 0.833 141 D CB -0.027 40.819 40.800 0.076 0.000 0.961 141 D HN 0.200 nan 8.370 nan 0.000 0.470 142 I N 1.126 121.483 120.570 -0.355 0.000 2.226 142 I HA -0.199 3.973 4.170 0.004 0.000 0.245 142 I C 2.343 178.262 176.117 -0.330 0.000 1.100 142 I CA 0.745 61.802 61.300 -0.404 0.000 1.374 142 I CB -0.946 36.606 38.000 -0.747 0.000 1.057 142 I HN -0.099 nan 8.210 nan 0.000 0.413 143 A N 0.773 123.375 122.820 -0.364 0.000 1.940 143 A HA -0.150 4.172 4.320 0.004 0.000 0.219 143 A C 2.542 180.084 177.584 -0.071 0.000 1.176 143 A CA 1.905 53.776 52.037 -0.277 0.000 0.631 143 A CB -0.640 18.227 19.000 -0.222 0.000 0.814 143 A HN 0.438 nan 8.150 nan 0.000 0.446 144 A N -0.609 122.178 122.820 -0.056 0.000 1.930 144 A HA -0.083 4.239 4.320 0.004 0.000 0.217 144 A C 2.038 179.648 177.584 0.044 0.000 1.175 144 A CA 2.021 54.057 52.037 -0.001 0.000 0.627 144 A CB -0.300 18.695 19.000 -0.009 0.000 0.815 144 A HN 0.349 nan 8.150 nan 0.000 0.443 145 K N -1.063 119.370 120.400 0.054 0.000 2.097 145 K HA -0.019 4.303 4.320 0.004 0.000 0.205 145 K C 1.646 178.354 176.600 0.180 0.000 1.050 145 K CA 1.082 57.426 56.287 0.095 0.000 0.938 145 K CB -0.659 31.888 32.500 0.078 0.000 0.718 145 K HN 0.549 nan 8.250 nan 0.000 0.442 146 Y N 1.320 121.604 120.300 -0.026 0.000 2.114 146 Y HA -0.192 4.361 4.550 0.006 0.000 0.284 146 Y C 2.289 178.240 175.900 0.084 0.000 1.143 146 Y CA 1.403 59.518 58.100 0.024 0.000 1.135 146 Y CB -0.430 38.029 38.460 -0.002 0.000 0.980 146 Y HN 0.041 nan 8.280 nan 0.000 0.499 147 K N 0.498 121.025 120.400 0.212 0.000 2.032 147 K HA -0.288 4.034 4.320 0.004 0.000 0.209 147 K C 2.194 178.846 176.600 0.086 0.000 1.048 147 K CA 1.943 58.301 56.287 0.118 0.000 0.927 147 K CB -0.269 32.271 32.500 0.066 0.000 0.712 147 K HN 0.435 nan 8.250 nan 0.000 0.441 148 E N 0.612 120.860 120.200 0.081 0.000 2.070 148 E HA -0.225 4.127 4.350 0.004 0.000 0.197 148 E C 1.834 178.471 176.600 0.062 0.000 1.004 148 E CA 1.480 57.914 56.400 0.056 0.000 0.805 148 E CB -0.132 29.597 29.700 0.048 0.000 0.744 148 E HN 0.393 nan 8.360 nan 0.000 0.451 149 L N -0.517 120.771 121.223 0.108 0.000 2.552 149 L HA 0.093 4.435 4.340 0.004 0.000 0.227 149 L C 1.460 178.405 176.870 0.124 0.000 1.146 149 L CA 0.542 55.476 54.840 0.156 0.000 0.858 149 L CB 0.014 42.201 42.059 0.213 0.000 0.969 149 L HN 0.527 nan 8.230 nan 0.000 0.451 150 G N -1.086 107.743 108.800 0.049 0.000 2.131 150 G HA2 -0.313 3.649 3.960 0.004 0.000 0.223 150 G HA3 -0.313 3.649 3.960 0.004 0.000 0.223 150 G C 0.111 174.851 174.900 -0.268 0.000 0.990 150 G CA -0.128 44.890 45.100 -0.136 0.000 0.671 150 G HN 0.379 nan 8.290 nan 0.000 0.521 151 Y N -0.497 119.773 120.300 -0.049 0.000 2.612 151 Y HA 0.423 4.974 4.550 0.003 0.000 0.250 151 Y C 1.340 177.292 175.900 0.087 0.000 1.175 151 Y CA -0.279 57.789 58.100 -0.052 0.000 1.205 151 Y CB 0.532 38.840 38.460 -0.253 0.000 1.201 151 Y HN 0.294 nan 8.280 nan 0.000 0.532 152 Q N 2.209 122.139 119.800 0.216 0.000 2.388 152 Q HA 0.354 4.696 4.340 0.004 0.000 0.302 152 Q C 0.454 176.528 176.000 0.123 0.000 1.149 152 Q CA 1.282 57.186 55.803 0.169 0.000 1.014 152 Q CB -0.600 28.187 28.738 0.081 0.000 1.072 152 Q HN 0.625 nan 8.270 nan 0.000 0.395 153 G N 0.000 108.885 108.800 0.141 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 45.143 45.100 0.072 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925