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 2gil_1_A DATA FIRST_RESID 14 DATA SEQUENCE FKLVFLGEQS VGKTSLITRF MYDSFDNTYQ ATIGIDFLSK TMYLEDRTVR DATA SEQUENCE LQLWDTAGQE RFRSLIPSYI RDSTVAVVVY DITNVNSFQQ TTKWIDDVRT DATA SEQUENCE ERGSDVIIML VGNKTDLADK RQVSIEEGER KAKELNVMFI ETSAKAGYNV DATA SEQUENCE KQLFRRVAAA L 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.854 175.800 0.089 0.000 0.967 14 F CA 0.000 58.043 58.000 0.071 0.000 1.383 14 F CB 0.000 39.040 39.000 0.067 0.000 1.145 15 K N 2.441 122.864 120.400 0.039 0.000 2.263 15 K HA 0.758 5.077 4.320 -0.001 0.000 0.272 15 K C -1.575 175.025 176.600 0.001 0.000 1.033 15 K CA -0.226 56.096 56.287 0.058 0.000 0.884 15 K CB 0.802 33.406 32.500 0.173 0.000 1.107 15 K HN 0.336 nan 8.250 nan 0.000 0.460 16 L N 4.200 125.410 121.223 -0.021 0.000 2.362 16 L HA 0.495 4.834 4.340 -0.001 0.000 0.275 16 L C -1.062 175.933 176.870 0.209 0.000 0.998 16 L CA -0.737 54.089 54.840 -0.024 0.000 0.820 16 L CB 1.923 43.896 42.059 -0.144 0.000 1.270 16 L HN 0.375 nan 8.230 nan 0.000 0.415 17 V N 4.195 124.217 119.914 0.180 0.000 2.417 17 V HA 0.515 4.635 4.120 -0.001 0.000 0.291 17 V C -0.942 175.206 176.094 0.091 0.000 1.024 17 V CA -0.360 62.100 62.300 0.267 0.000 0.861 17 V CB 1.315 33.284 31.823 0.243 0.000 0.985 17 V HN 0.485 nan 8.190 nan 0.000 0.436 18 F N 7.169 127.115 119.950 -0.006 0.000 2.391 18 F HA 0.614 5.140 4.527 -0.001 0.000 0.359 18 F C 0.176 175.872 175.800 -0.173 0.000 1.122 18 F CA -0.246 57.702 58.000 -0.088 0.000 1.120 18 F CB 1.198 40.160 39.000 -0.063 0.000 1.142 18 F HN 0.270 nan 8.300 nan 0.000 0.483 19 L N 2.594 123.689 121.223 -0.213 0.000 2.323 19 L HA 1.001 5.340 4.340 -0.001 0.000 0.265 19 L C 0.184 176.606 176.870 -0.748 0.000 1.012 19 L CA -0.866 53.641 54.840 -0.555 0.000 0.820 19 L CB 2.155 43.902 42.059 -0.520 0.000 1.334 19 L HN 0.733 nan 8.230 nan 0.000 0.427 20 G N 0.153 108.133 108.800 -1.366 0.000 2.359 20 G HA2 0.062 4.021 3.960 -0.001 0.000 0.314 20 G HA3 0.062 4.021 3.960 -0.001 0.000 0.314 20 G C -1.583 173.113 174.900 -0.340 0.000 1.364 20 G CA -0.964 43.563 45.100 -0.955 0.000 0.978 20 G HN 0.346 nan 8.290 nan 0.000 0.615 21 E N 1.066 121.323 120.200 0.095 0.000 2.418 21 E HA 0.139 4.488 4.350 -0.001 0.000 0.261 21 E C 0.875 177.555 176.600 0.133 0.000 1.070 21 E CA -0.206 56.332 56.400 0.230 0.000 0.931 21 E CB 0.430 30.284 29.700 0.256 0.000 0.954 21 E HN 0.695 nan 8.360 nan 0.000 0.439 22 Q N 0.452 120.349 119.800 0.162 0.000 2.304 22 Q HA -0.049 4.291 4.340 -0.001 0.000 0.301 22 Q C 0.315 176.343 176.000 0.047 0.000 1.063 22 Q CA 0.817 56.708 55.803 0.148 0.000 0.947 22 Q CB 0.236 29.096 28.738 0.203 0.000 1.201 22 Q HN 0.748 nan 8.270 nan 0.000 0.389 23 S N -0.414 115.275 115.700 -0.018 0.000 3.171 23 S HA -0.244 4.226 4.470 -0.001 0.000 0.279 23 S C 0.594 175.145 174.600 -0.082 0.000 1.294 23 S CA 1.101 59.159 58.200 -0.238 0.000 1.077 23 S CB -2.537 60.366 63.200 -0.495 0.000 1.298 23 S HN 1.137 nan 8.310 nan 0.000 0.666 24 V N -1.913 118.007 119.914 0.009 0.000 2.788 24 V HA 0.646 4.765 4.120 -0.001 0.000 0.251 24 V C 2.038 178.154 176.094 0.037 0.000 1.068 24 V CA 1.214 63.535 62.300 0.036 0.000 1.090 24 V CB -0.633 31.232 31.823 0.070 0.000 0.710 24 V HN 2.195 nan 8.190 nan 0.000 0.467 25 G N -0.118 108.715 108.800 0.056 0.000 2.155 25 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.130 25 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.130 25 G C 0.553 175.507 174.900 0.090 0.000 1.027 25 G CA 0.213 45.363 45.100 0.083 0.000 0.705 25 G HN 0.416 nan 8.290 nan 0.000 0.496 26 K N -0.113 120.338 120.400 0.086 0.000 2.009 26 K HA -0.093 4.226 4.320 -0.001 0.000 0.210 26 K C 2.545 179.109 176.600 -0.059 0.000 1.049 26 K CA 2.056 58.404 56.287 0.101 0.000 0.929 26 K CB -0.291 32.274 32.500 0.108 0.000 0.714 26 K HN 0.298 nan 8.250 nan 0.000 0.440 27 T N 0.723 115.252 114.554 -0.042 0.000 2.777 27 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 27 T C 2.087 176.757 174.700 -0.051 0.000 1.040 27 T CA 1.401 63.449 62.100 -0.086 0.000 1.141 27 T CB -0.140 68.696 68.868 -0.053 0.000 0.868 27 T HN 0.137 nan 8.240 nan 0.000 0.444 28 S N 1.230 116.944 115.700 0.022 0.000 2.382 28 S HA 0.060 4.529 4.470 -0.001 0.000 0.228 28 S C 1.991 176.671 174.600 0.134 0.000 1.027 28 S CA 0.729 58.986 58.200 0.095 0.000 0.991 28 S CB -0.396 62.929 63.200 0.208 0.000 0.823 28 S HN 0.343 nan 8.310 nan 0.000 0.469 29 L N 0.745 122.031 121.223 0.105 0.000 2.056 29 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 29 L C 2.142 179.111 176.870 0.165 0.000 1.078 29 L CA 1.106 56.044 54.840 0.164 0.000 0.749 29 L CB -0.469 41.721 42.059 0.218 0.000 0.901 29 L HN 0.299 nan 8.230 nan 0.000 0.433 30 I N -0.764 119.783 120.570 -0.038 0.000 2.179 30 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 30 I C 2.463 178.603 176.117 0.039 0.000 1.088 30 I CA 1.630 62.890 61.300 -0.068 0.000 1.357 30 I CB -0.504 37.322 38.000 -0.289 0.000 1.051 30 I HN 0.228 nan 8.210 nan 0.000 0.409 31 T N 0.063 114.647 114.554 0.050 0.000 2.746 31 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 31 T C 1.978 176.761 174.700 0.139 0.000 1.039 31 T CA 1.383 63.551 62.100 0.114 0.000 1.142 31 T CB -0.257 68.626 68.868 0.025 0.000 0.866 31 T HN 0.160 nan 8.240 nan 0.000 0.444 32 R N 0.927 121.512 120.500 0.141 0.000 2.073 32 R HA -0.025 4.314 4.340 -0.001 0.000 0.234 32 R C 1.952 178.316 176.300 0.107 0.000 1.134 32 R CA 1.454 57.640 56.100 0.145 0.000 0.952 32 R CB -1.197 29.207 30.300 0.173 0.000 0.850 32 R HN 0.406 nan 8.270 nan 0.000 0.433 33 F N -0.209 119.698 119.950 -0.072 0.000 2.146 33 F HA -0.062 4.465 4.527 -0.001 0.000 0.298 33 F C 1.791 177.418 175.800 -0.288 0.000 1.096 33 F CA 1.478 59.336 58.000 -0.237 0.000 1.275 33 F CB -0.043 38.583 39.000 -0.624 0.000 1.008 33 F HN 0.003 nan 8.300 nan 0.000 0.480 34 M N -1.902 117.496 119.600 -0.336 0.000 2.435 34 M HA -0.036 4.444 4.480 -0.001 0.000 0.265 34 M C 0.845 176.689 176.300 -0.760 0.000 1.104 34 M CA 1.264 56.197 55.300 -0.611 0.000 1.140 34 M CB -0.844 31.481 32.600 -0.458 0.000 1.372 34 M HN 0.239 nan 8.290 nan 0.000 0.456 35 Y N -1.103 119.084 120.300 -0.188 0.000 2.610 35 Y HA 0.157 4.707 4.550 -0.001 0.000 0.254 35 Y C 0.236 176.077 175.900 -0.099 0.000 1.110 35 Y CA -1.054 56.966 58.100 -0.133 0.000 1.238 35 Y CB 0.460 38.859 38.460 -0.102 0.000 1.322 35 Y HN 0.178 nan 8.280 nan 0.000 0.547 36 D N 1.630 122.035 120.400 0.008 0.000 2.686 36 D HA -0.171 4.469 4.640 -0.001 0.000 0.235 36 D C -0.389 175.947 176.300 0.060 0.000 1.160 36 D CA 1.201 55.211 54.000 0.015 0.000 0.645 36 D CB -0.687 40.095 40.800 -0.029 0.000 1.039 36 D HN 0.356 nan 8.370 nan 0.000 0.423 37 S N -0.805 114.953 115.700 0.096 0.000 2.661 37 S HA 0.842 5.311 4.470 -0.001 0.000 0.285 37 S C -0.792 173.909 174.600 0.167 0.000 1.138 37 S CA -1.100 57.160 58.200 0.099 0.000 0.855 37 S CB 2.485 65.715 63.200 0.051 0.000 1.136 37 S HN 0.323 nan 8.310 nan 0.000 0.484 38 F N 0.584 120.526 119.950 -0.013 0.000 2.608 38 F HA 0.613 5.139 4.527 -0.001 0.000 0.309 38 F C -1.807 173.981 175.800 -0.020 0.000 1.103 38 F CA -0.424 57.566 58.000 -0.017 0.000 0.954 38 F CB 1.837 40.823 39.000 -0.024 0.000 1.267 38 F HN 0.790 nan 8.300 nan 0.000 0.444 39 D N 3.689 123.532 120.400 -0.928 0.000 2.646 39 D HA 0.243 4.883 4.640 -0.001 0.000 0.245 39 D C -0.167 175.584 176.300 -0.914 0.000 1.099 39 D CA -0.293 53.301 54.000 -0.677 0.000 0.849 39 D CB 2.178 42.779 40.800 -0.332 0.000 1.448 39 D HN 0.776 nan 8.370 nan 0.000 0.489 40 N N -0.139 118.343 118.700 -0.364 0.000 2.270 40 N HA -0.048 4.692 4.740 -0.001 0.000 0.181 40 N C 0.090 175.559 175.510 -0.069 0.000 1.016 40 N CA 0.832 53.820 53.050 -0.102 0.000 0.870 40 N CB 0.375 38.904 38.487 0.071 0.000 0.979 40 N HN 0.296 nan 8.380 nan 0.000 0.431 41 T N 0.343 114.847 114.554 -0.084 0.000 2.832 41 T HA -0.003 4.346 4.350 -0.001 0.000 0.296 41 T C -0.558 174.148 174.700 0.010 0.000 0.968 41 T CA -0.248 61.842 62.100 -0.017 0.000 1.107 41 T CB 0.513 69.364 68.868 -0.029 0.000 0.916 41 T HN 0.053 nan 8.240 nan 0.000 0.517 42 Y N 3.691 123.951 120.300 -0.067 0.000 2.436 42 Y HA 0.248 4.798 4.550 -0.001 0.000 0.343 42 Y C 0.352 176.219 175.900 -0.054 0.000 1.008 42 Y CA -1.054 57.012 58.100 -0.057 0.000 1.241 42 Y CB 0.323 38.771 38.460 -0.020 0.000 1.153 42 Y HN 0.585 nan 8.280 nan 0.000 0.521 43 Q N 6.204 125.824 119.800 -0.301 0.000 2.431 43 Q HA 0.628 4.968 4.340 -0.001 0.000 0.249 43 Q C -0.857 174.807 176.000 -0.559 0.000 1.025 43 Q CA -0.841 54.715 55.803 -0.412 0.000 0.835 43 Q CB 0.699 29.302 28.738 -0.224 0.000 1.207 43 Q HN 0.921 nan 8.270 nan 0.000 0.490 44 A N 3.363 125.661 122.820 -0.870 0.000 2.511 44 A HA 0.228 4.547 4.320 -0.001 0.000 0.242 44 A C 0.081 177.511 177.584 -0.256 0.000 1.069 44 A CA 0.033 51.741 52.037 -0.549 0.000 0.763 44 A CB 0.395 19.150 19.000 -0.408 0.000 1.001 44 A HN 0.735 nan 8.150 nan 0.000 0.498 45 T N 3.647 118.105 114.554 -0.161 0.000 2.851 45 T HA 0.361 4.711 4.350 -0.001 0.000 0.298 45 T C 0.199 174.699 174.700 -0.333 0.000 0.977 45 T CA 0.158 62.143 62.100 -0.192 0.000 1.126 45 T CB 0.099 68.882 68.868 -0.140 0.000 0.916 45 T HN 0.352 nan 8.240 nan 0.000 0.529 46 I N 3.606 123.947 120.570 -0.381 0.000 2.328 46 I HA 0.427 4.596 4.170 -0.001 0.000 0.287 46 I C 1.272 176.996 176.117 -0.656 0.000 1.012 46 I CA -0.047 60.859 61.300 -0.656 0.000 1.195 46 I CB -0.152 37.687 38.000 -0.268 0.000 1.350 46 I HN 0.943 nan 8.210 nan 0.000 0.464 47 G N 7.434 115.566 108.800 -1.113 0.000 2.564 47 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.273 47 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.273 47 G C -0.428 174.309 174.900 -0.272 0.000 1.242 47 G CA -0.350 44.484 45.100 -0.443 0.000 0.951 47 G HN 0.509 nan 8.290 nan 0.000 0.564 48 I N 1.681 122.161 120.570 -0.150 0.000 2.390 48 I HA 0.380 4.550 4.170 -0.001 0.000 0.283 48 I C -0.598 175.551 176.117 0.053 0.000 1.016 48 I CA -0.527 60.675 61.300 -0.164 0.000 1.151 48 I CB 1.701 39.349 38.000 -0.585 0.000 1.293 48 I HN 0.334 nan 8.210 nan 0.000 0.458 49 D N 5.001 125.449 120.400 0.080 0.000 2.312 49 D HA 0.377 5.016 4.640 -0.001 0.000 0.248 49 D C -0.927 175.549 176.300 0.294 0.000 1.086 49 D CA 0.018 54.107 54.000 0.148 0.000 0.948 49 D CB 1.654 42.471 40.800 0.029 0.000 1.162 49 D HN 0.211 nan 8.370 nan 0.000 0.446 50 F N 1.079 121.067 119.950 0.063 0.000 2.551 50 F HA 0.571 5.098 4.527 -0.001 0.000 0.316 50 F C -1.516 174.224 175.800 -0.100 0.000 1.089 50 F CA -0.847 57.099 58.000 -0.090 0.000 0.915 50 F CB 1.234 40.124 39.000 -0.183 0.000 1.186 50 F HN 0.128 nan 8.300 nan 0.000 0.456 51 L N 4.540 125.188 121.223 -0.957 0.000 2.470 51 L HA 0.523 4.863 4.340 -0.001 0.000 0.268 51 L C -1.259 175.032 176.870 -0.965 0.000 0.964 51 L CA -0.302 54.140 54.840 -0.663 0.000 0.839 51 L CB 2.001 43.881 42.059 -0.299 0.000 1.276 51 L HN 0.634 nan 8.230 nan 0.000 0.403 52 S N 4.441 119.793 115.700 -0.579 0.000 2.502 52 S HA 0.708 5.178 4.470 -0.001 0.000 0.304 52 S C -1.200 173.319 174.600 -0.135 0.000 1.097 52 S CA -0.569 57.436 58.200 -0.326 0.000 1.045 52 S CB 1.277 64.432 63.200 -0.075 0.000 1.019 52 S HN 0.657 nan 8.310 nan 0.000 0.481 53 K N 2.241 122.584 120.400 -0.096 0.000 2.568 53 K HA 0.455 4.774 4.320 -0.001 0.000 0.273 53 K C -1.439 175.141 176.600 -0.034 0.000 0.951 53 K CA -0.602 55.638 56.287 -0.078 0.000 0.854 53 K CB 1.483 33.894 32.500 -0.150 0.000 1.424 53 K HN 0.479 nan 8.250 nan 0.000 0.427 54 T N 3.917 118.451 114.554 -0.034 0.000 2.806 54 T HA 0.447 4.797 4.350 -0.001 0.000 0.290 54 T C -0.405 174.273 174.700 -0.037 0.000 0.966 54 T CA -0.453 61.639 62.100 -0.012 0.000 1.060 54 T CB 0.499 69.366 68.868 -0.002 0.000 0.927 54 T HN 0.353 nan 8.240 nan 0.000 0.485 55 M N 2.540 122.132 119.600 -0.013 0.000 2.518 55 M HA 0.311 4.790 4.480 -0.001 0.000 0.300 55 M C -1.055 175.273 176.300 0.048 0.000 1.175 55 M CA -1.014 54.274 55.300 -0.021 0.000 0.890 55 M CB 2.026 34.608 32.600 -0.030 0.000 1.710 55 M HN 0.625 nan 8.290 nan 0.000 0.453 56 Y N 2.922 123.182 120.300 -0.067 0.000 2.486 56 Y HA 0.507 5.056 4.550 -0.001 0.000 0.348 56 Y C -1.193 174.695 175.900 -0.020 0.000 1.000 56 Y CA -0.051 58.021 58.100 -0.046 0.000 1.253 56 Y CB 0.355 38.788 38.460 -0.046 0.000 1.140 56 Y HN 0.562 nan 8.280 nan 0.000 0.526 57 L N 6.086 127.117 121.223 -0.320 0.000 2.404 57 L HA 0.270 4.609 4.340 -0.001 0.000 0.272 57 L C -0.258 176.424 176.870 -0.313 0.000 0.980 57 L CA -0.740 53.984 54.840 -0.192 0.000 0.836 57 L CB 1.502 43.497 42.059 -0.106 0.000 1.238 57 L HN 0.693 nan 8.230 nan 0.000 0.408 58 E N 3.961 124.028 120.200 -0.221 0.000 2.202 58 E HA -0.250 4.100 4.350 -0.001 0.000 0.169 58 E C -0.527 175.883 176.600 -0.315 0.000 1.536 58 E CA 0.850 57.130 56.400 -0.199 0.000 0.664 58 E CB -0.554 29.077 29.700 -0.114 0.000 1.064 58 E HN 0.763 nan 8.360 nan 0.000 0.327 59 D N -0.741 119.347 120.400 -0.519 0.000 2.870 59 D HA -0.242 4.398 4.640 -0.001 0.000 0.228 59 D C 0.130 176.175 176.300 -0.426 0.000 1.147 59 D CA 1.852 55.578 54.000 -0.456 0.000 0.757 59 D CB -1.135 39.594 40.800 -0.118 0.000 1.091 59 D HN 0.760 nan 8.370 nan 0.000 0.429 60 R N -2.147 117.952 120.500 -0.669 0.000 2.690 60 R HA 0.533 4.873 4.340 -0.001 0.000 0.269 60 R C -0.711 175.429 176.300 -0.267 0.000 1.037 60 R CA -0.873 55.054 56.100 -0.288 0.000 0.877 60 R CB 0.660 30.857 30.300 -0.172 0.000 1.255 60 R HN -0.062 nan 8.270 nan 0.000 0.467 61 T N -0.386 114.164 114.554 -0.007 0.000 2.889 61 T HA 0.557 4.906 4.350 -0.001 0.000 0.291 61 T C 0.057 174.722 174.700 -0.058 0.000 0.995 61 T CA -0.604 61.511 62.100 0.025 0.000 1.092 61 T CB 1.451 70.376 68.868 0.095 0.000 0.954 61 T HN 0.330 nan 8.240 nan 0.000 0.506 62 V N 2.307 122.175 119.914 -0.076 0.000 2.760 62 V HA 0.529 4.648 4.120 -0.001 0.000 0.309 62 V C -0.074 176.011 176.094 -0.016 0.000 1.077 62 V CA -1.191 61.039 62.300 -0.117 0.000 0.910 62 V CB 2.150 33.758 31.823 -0.358 0.000 1.008 62 V HN 0.963 nan 8.190 nan 0.000 0.424 63 R N 3.327 123.854 120.500 0.045 0.000 2.198 63 R HA 0.564 4.903 4.340 -0.001 0.000 0.339 63 R C -1.349 175.074 176.300 0.205 0.000 1.020 63 R CA -0.565 55.591 56.100 0.093 0.000 0.864 63 R CB 0.496 30.844 30.300 0.080 0.000 1.105 63 R HN 0.589 nan 8.270 nan 0.000 0.463 64 L N 4.620 125.979 121.223 0.227 0.000 2.315 64 L HA 0.226 4.565 4.340 -0.001 0.000 0.283 64 L C -0.024 176.879 176.870 0.054 0.000 1.089 64 L CA 0.549 55.587 54.840 0.329 0.000 0.833 64 L CB 1.402 43.673 42.059 0.354 0.000 1.170 64 L HN 0.545 nan 8.230 nan 0.000 0.442 65 Q N 5.370 125.172 119.800 0.003 0.000 2.381 65 Q HA 0.557 4.896 4.340 -0.001 0.000 0.263 65 Q C -1.255 174.555 176.000 -0.317 0.000 1.030 65 Q CA -0.320 55.362 55.803 -0.203 0.000 0.772 65 Q CB 1.701 30.470 28.738 0.051 0.000 1.232 65 Q HN 0.517 nan 8.270 nan 0.000 0.476 66 L N 2.029 122.912 121.223 -0.567 0.000 2.313 66 L HA 0.516 4.856 4.340 -0.001 0.000 0.283 66 L C -0.916 175.792 176.870 -0.271 0.000 1.013 66 L CA -0.667 54.009 54.840 -0.273 0.000 0.816 66 L CB 1.139 43.117 42.059 -0.136 0.000 1.236 66 L HN 0.518 nan 8.230 nan 0.000 0.419 67 W N 2.406 123.783 121.300 0.128 0.000 2.314 67 W HA 0.288 4.947 4.660 -0.001 0.000 0.310 67 W C -0.067 176.478 176.519 0.044 0.000 1.075 67 W CA -0.386 57.030 57.345 0.118 0.000 1.253 67 W CB 1.401 30.943 29.460 0.136 0.000 1.238 67 W HN 0.350 nan 8.180 nan 0.000 0.440 68 D N 3.305 123.827 120.400 0.203 0.000 2.427 68 D HA 0.157 4.796 4.640 -0.001 0.000 0.226 68 D C 0.144 176.446 176.300 0.004 0.000 1.076 68 D CA -0.213 53.824 54.000 0.062 0.000 0.849 68 D CB 0.849 41.617 40.800 -0.053 0.000 1.052 68 D HN 0.258 nan 8.370 nan 0.000 0.515 69 T N 0.495 115.040 114.554 -0.015 0.000 2.899 69 T HA 0.671 5.021 4.350 -0.001 0.000 0.284 69 T C 0.339 174.992 174.700 -0.078 0.000 1.004 69 T CA -0.960 61.087 62.100 -0.089 0.000 1.043 69 T CB 1.499 70.315 68.868 -0.087 0.000 1.013 69 T HN 0.339 nan 8.240 nan 0.000 0.518 70 A N 1.268 124.031 122.820 -0.094 0.000 2.309 70 A HA 0.622 4.942 4.320 -0.001 0.000 0.290 70 A C 1.463 179.111 177.584 0.108 0.000 1.206 70 A CA -0.327 51.660 52.037 -0.082 0.000 0.850 70 A CB 0.073 18.834 19.000 -0.397 0.000 1.118 70 A HN 1.143 nan 8.150 nan 0.000 0.523 71 G N 1.363 110.240 108.800 0.129 0.000 2.448 71 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.218 71 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.218 71 G C 0.678 175.758 174.900 0.301 0.000 1.135 71 G CA 0.121 45.338 45.100 0.195 0.000 0.784 71 G HN 0.811 nan 8.290 nan 0.000 0.543 72 Q N 0.298 120.293 119.800 0.325 0.000 2.283 72 Q HA 0.051 4.390 4.340 -0.001 0.000 0.301 72 Q C 1.319 177.495 176.000 0.294 0.000 1.063 72 Q CA -0.037 55.964 55.803 0.331 0.000 0.952 72 Q CB 0.911 29.906 28.738 0.428 0.000 1.166 72 Q HN 0.339 nan 8.270 nan 0.000 0.381 73 E N 3.059 123.363 120.200 0.173 0.000 2.147 73 E HA -0.263 4.086 4.350 -0.001 0.000 0.199 73 E C 1.219 177.844 176.600 0.042 0.000 1.005 73 E CA 1.743 58.208 56.400 0.109 0.000 0.810 73 E CB 0.217 29.950 29.700 0.055 0.000 0.736 73 E HN 0.444 nan 8.360 nan 0.000 0.460 74 R N -0.571 119.878 120.500 -0.085 0.000 2.148 74 R HA -0.090 4.250 4.340 -0.001 0.000 0.227 74 R C 1.940 178.083 176.300 -0.261 0.000 1.103 74 R CA 1.018 56.967 56.100 -0.251 0.000 0.983 74 R CB -0.629 29.398 30.300 -0.456 0.000 0.874 74 R HN 0.347 nan 8.270 nan 0.000 0.451 75 F N 0.559 120.552 119.950 0.071 0.000 2.797 75 F HA 0.170 4.696 4.527 -0.001 0.000 0.302 75 F C 1.138 176.993 175.800 0.092 0.000 1.130 75 F CA 0.026 58.069 58.000 0.072 0.000 1.387 75 F CB 0.181 39.220 39.000 0.066 0.000 1.107 75 F HN -0.249 nan 8.300 nan 0.000 0.577 76 R N 0.191 120.828 120.500 0.230 0.000 4.031 76 R HA 0.104 4.444 4.340 -0.001 0.000 0.269 76 R C 1.226 177.605 176.300 0.132 0.000 1.668 76 R CA 0.438 56.666 56.100 0.214 0.000 1.432 76 R CB -0.224 30.201 30.300 0.208 0.000 1.374 76 R HN 0.226 nan 8.270 nan 0.000 0.681 77 S N -0.895 114.880 115.700 0.126 0.000 2.599 77 S HA 0.109 4.579 4.470 -0.001 0.000 0.236 77 S C 1.424 176.074 174.600 0.085 0.000 1.077 77 S CA -0.217 58.031 58.200 0.080 0.000 0.906 77 S CB 0.219 63.451 63.200 0.053 0.000 0.804 77 S HN 0.287 nan 8.310 nan 0.000 0.497 78 L N 1.271 122.567 121.223 0.121 0.000 2.667 78 L HA 0.446 4.786 4.340 -0.001 0.000 0.232 78 L C 1.594 178.568 176.870 0.172 0.000 1.138 78 L CA 0.022 54.926 54.840 0.106 0.000 0.921 78 L CB -0.307 41.812 42.059 0.101 0.000 1.180 78 L HN 0.263 nan 8.230 nan 0.000 0.487 79 I N 0.992 121.694 120.570 0.220 0.000 2.335 79 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 79 I C -0.289 175.939 176.117 0.185 0.000 1.129 79 I CA 1.247 62.709 61.300 0.271 0.000 1.402 79 I CB -1.186 36.965 38.000 0.252 0.000 1.069 79 I HN 0.225 nan 8.210 nan 0.000 0.424 80 P HA -0.210 nan 4.420 nan 0.000 0.217 80 P C 1.786 179.081 177.300 -0.009 0.000 1.158 80 P CA 1.723 64.851 63.100 0.046 0.000 0.887 80 P CB -0.019 31.692 31.700 0.019 0.000 0.792 81 S N -2.144 113.499 115.700 -0.095 0.000 2.368 81 S HA -0.178 4.292 4.470 -0.001 0.000 0.225 81 S C 1.818 176.235 174.600 -0.304 0.000 1.030 81 S CA 1.262 59.317 58.200 -0.241 0.000 0.999 81 S CB -1.203 61.749 63.200 -0.413 0.000 0.844 81 S HN 0.238 nan 8.310 nan 0.000 0.459 82 Y N 1.399 121.573 120.300 -0.210 0.000 2.200 82 Y HA 0.003 4.553 4.550 -0.001 0.000 0.290 82 Y C 2.171 178.014 175.900 -0.095 0.000 1.137 82 Y CA 0.758 58.665 58.100 -0.322 0.000 1.163 82 Y CB -0.404 37.786 38.460 -0.450 0.000 0.988 82 Y HN 0.194 nan 8.280 nan 0.000 0.518 83 I N -0.276 120.366 120.570 0.120 0.000 2.226 83 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 83 I C 2.321 178.484 176.117 0.077 0.000 1.100 83 I CA 1.343 62.709 61.300 0.109 0.000 1.374 83 I CB -0.374 37.691 38.000 0.108 0.000 1.057 83 I HN 0.156 nan 8.210 nan 0.000 0.413 84 R N 0.343 120.866 120.500 0.039 0.000 2.148 84 R HA -0.184 4.156 4.340 -0.001 0.000 0.227 84 R C 1.549 177.878 176.300 0.047 0.000 1.103 84 R CA 1.426 57.542 56.100 0.028 0.000 0.983 84 R CB -0.245 30.053 30.300 -0.003 0.000 0.874 84 R HN 0.288 nan 8.270 nan 0.000 0.451 85 D N -0.309 120.128 120.400 0.062 0.000 2.355 85 D HA 0.018 4.657 4.640 -0.001 0.000 0.218 85 D C -0.525 175.905 176.300 0.216 0.000 1.004 85 D CA 0.358 54.435 54.000 0.129 0.000 0.880 85 D CB 0.417 41.301 40.800 0.140 0.000 0.911 85 D HN -0.067 nan 8.370 nan 0.000 0.528 86 S N -1.351 114.464 115.700 0.192 0.000 2.472 86 S HA 0.246 4.715 4.470 -0.001 0.000 0.303 86 S C 1.059 175.725 174.600 0.110 0.000 1.099 86 S CA -0.558 57.761 58.200 0.199 0.000 1.077 86 S CB 1.769 65.115 63.200 0.244 0.000 1.031 86 S HN 0.268 nan 8.310 nan 0.000 0.487 87 T N -1.119 113.487 114.554 0.086 0.000 3.067 87 T HA 0.168 4.517 4.350 -0.001 0.000 0.257 87 T C 0.399 175.106 174.700 0.013 0.000 1.105 87 T CA 0.222 62.355 62.100 0.055 0.000 1.104 87 T CB -0.132 68.779 68.868 0.072 0.000 0.925 87 T HN 0.332 nan 8.240 nan 0.000 0.498 88 V N 1.149 121.046 119.914 -0.028 0.000 2.638 88 V HA 0.777 4.897 4.120 -0.001 0.000 0.306 88 V C -0.426 175.605 176.094 -0.106 0.000 1.052 88 V CA -1.408 60.833 62.300 -0.097 0.000 0.885 88 V CB 1.539 33.233 31.823 -0.215 0.000 0.999 88 V HN 0.525 nan 8.190 nan 0.000 0.424 89 A N 4.166 126.915 122.820 -0.117 0.000 2.303 89 A HA 0.847 5.166 4.320 -0.001 0.000 0.320 89 A C -0.758 176.661 177.584 -0.274 0.000 1.192 89 A CA -0.537 51.414 52.037 -0.144 0.000 0.821 89 A CB 1.391 20.360 19.000 -0.051 0.000 1.188 89 A HN 0.754 nan 8.150 nan 0.000 0.492 90 V N 3.606 123.238 119.914 -0.471 0.000 2.334 90 V HA 0.339 4.458 4.120 -0.001 0.000 0.281 90 V C -0.299 175.509 176.094 -0.476 0.000 1.016 90 V CA -0.508 61.395 62.300 -0.662 0.000 0.832 90 V CB 1.114 32.065 31.823 -1.454 0.000 0.999 90 V HN 0.589 nan 8.190 nan 0.000 0.439 91 V N 6.184 125.944 119.914 -0.255 0.000 2.347 91 V HA 0.462 4.582 4.120 -0.001 0.000 0.280 91 V C -0.019 176.046 176.094 -0.048 0.000 1.021 91 V CA -0.414 61.802 62.300 -0.141 0.000 0.847 91 V CB 1.695 33.517 31.823 -0.001 0.000 0.990 91 V HN 0.629 nan 8.190 nan 0.000 0.444 92 V N 6.188 126.069 119.914 -0.056 0.000 2.581 92 V HA 0.625 4.745 4.120 -0.001 0.000 0.303 92 V C -0.552 175.634 176.094 0.153 0.000 1.041 92 V CA -0.720 61.586 62.300 0.011 0.000 0.907 92 V CB 1.568 33.391 31.823 0.000 0.000 0.994 92 V HN 0.861 nan 8.190 nan 0.000 0.442 93 Y N 0.368 120.725 120.300 0.096 0.000 2.662 93 Y HA 0.816 5.366 4.550 -0.001 0.000 0.335 93 Y C -0.728 175.235 175.900 0.104 0.000 1.066 93 Y CA -1.757 56.426 58.100 0.139 0.000 1.116 93 Y CB 1.206 39.828 38.460 0.270 0.000 1.308 93 Y HN 0.508 nan 8.280 nan 0.000 0.502 94 D N 1.407 121.950 120.400 0.239 0.000 2.349 94 D HA 0.177 4.816 4.640 -0.001 0.000 0.232 94 D C 0.799 177.217 176.300 0.197 0.000 1.071 94 D CA -0.609 53.455 54.000 0.107 0.000 0.832 94 D CB 1.077 41.939 40.800 0.103 0.000 1.086 94 D HN 0.750 nan 8.370 nan 0.000 0.504 95 I N 1.618 122.224 120.570 0.061 0.000 2.800 95 I HA -0.134 4.036 4.170 -0.001 0.000 0.266 95 I C 1.504 177.671 176.117 0.083 0.000 1.249 95 I CA 1.534 62.899 61.300 0.109 0.000 1.458 95 I CB -0.564 37.449 38.000 0.022 0.000 1.093 95 I HN 0.333 nan 8.210 nan 0.000 0.466 96 T N -2.437 112.160 114.554 0.071 0.000 3.100 96 T HA 0.090 4.440 4.350 -0.001 0.000 0.253 96 T C 0.797 175.540 174.700 0.071 0.000 1.118 96 T CA -0.047 62.086 62.100 0.054 0.000 1.058 96 T CB -0.411 68.477 68.868 0.034 0.000 0.953 96 T HN 0.423 nan 8.240 nan 0.000 0.515 97 N N 1.111 119.879 118.700 0.112 0.000 2.623 97 N HA 0.256 4.995 4.740 -0.001 0.000 0.256 97 N C 0.856 176.466 175.510 0.166 0.000 1.045 97 N CA -0.300 52.822 53.050 0.121 0.000 0.863 97 N CB 1.762 40.319 38.487 0.116 0.000 1.182 97 N HN -0.032 nan 8.380 nan 0.000 0.523 98 V N 2.930 122.923 119.914 0.133 0.000 2.332 98 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 98 V C 2.421 178.617 176.094 0.171 0.000 1.055 98 V CA 1.784 64.180 62.300 0.160 0.000 1.038 98 V CB -0.629 31.261 31.823 0.112 0.000 0.651 98 V HN 0.740 nan 8.190 nan 0.000 0.450 99 N N 0.718 119.492 118.700 0.125 0.000 2.104 99 N HA -0.229 4.510 4.740 -0.001 0.000 0.190 99 N C 2.085 177.677 175.510 0.135 0.000 1.024 99 N CA 2.080 55.192 53.050 0.103 0.000 0.853 99 N CB -0.032 38.507 38.487 0.086 0.000 1.008 99 N HN 0.633 nan 8.380 nan 0.000 0.424 100 S N -0.252 115.559 115.700 0.185 0.000 2.399 100 S HA -0.139 4.330 4.470 -0.001 0.000 0.231 100 S C 1.922 176.686 174.600 0.273 0.000 1.022 100 S CA 0.535 58.879 58.200 0.240 0.000 0.983 100 S CB -0.765 62.589 63.200 0.257 0.000 0.803 100 S HN 0.412 nan 8.310 nan 0.000 0.480 101 F N 2.573 122.536 119.950 0.020 0.000 2.113 101 F HA 0.074 4.600 4.527 -0.001 0.000 0.297 101 F C 2.603 178.302 175.800 -0.169 0.000 1.103 101 F CA 1.584 59.405 58.000 -0.299 0.000 1.248 101 F CB -0.892 37.863 39.000 -0.408 0.000 0.999 101 F HN 0.210 nan 8.300 nan 0.000 0.475 102 Q N -0.425 119.292 119.800 -0.139 0.000 2.135 102 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 102 Q C 1.989 177.895 176.000 -0.156 0.000 0.981 102 Q CA 1.523 57.199 55.803 -0.211 0.000 0.856 102 Q CB -0.291 28.411 28.738 -0.060 0.000 0.902 102 Q HN 0.453 nan 8.270 nan 0.000 0.425 103 Q N -0.439 119.345 119.800 -0.026 0.000 2.369 103 Q HA -0.078 4.261 4.340 -0.001 0.000 0.206 103 Q C 2.129 178.207 176.000 0.130 0.000 0.963 103 Q CA 1.504 57.330 55.803 0.038 0.000 0.894 103 Q CB -0.275 28.559 28.738 0.159 0.000 0.965 103 Q HN 0.570 nan 8.270 nan 0.000 0.475 104 T N -2.740 111.875 114.554 0.103 0.000 2.929 104 T HA -0.104 4.246 4.350 -0.001 0.000 0.271 104 T C 1.838 176.569 174.700 0.051 0.000 1.085 104 T CA 1.605 63.804 62.100 0.165 0.000 1.125 104 T CB -0.274 68.630 68.868 0.061 0.000 0.874 104 T HN 0.083 nan 8.240 nan 0.000 0.494 105 T N 1.656 116.157 114.554 -0.089 0.000 2.708 105 T HA -0.029 4.321 4.350 -0.001 0.000 0.266 105 T C 1.946 176.610 174.700 -0.060 0.000 1.037 105 T CA 1.483 63.528 62.100 -0.091 0.000 1.146 105 T CB -0.273 68.510 68.868 -0.141 0.000 0.865 105 T HN 0.464 nan 8.240 nan 0.000 0.435 106 K N -0.026 120.308 120.400 -0.110 0.000 2.020 106 K HA -0.160 4.159 4.320 -0.001 0.000 0.212 106 K C 2.065 178.554 176.600 -0.185 0.000 1.050 106 K CA 1.834 57.999 56.287 -0.204 0.000 0.929 106 K CB -0.257 32.032 32.500 -0.351 0.000 0.714 106 K HN 0.455 nan 8.250 nan 0.000 0.443 107 W N 0.720 122.011 121.300 -0.016 0.000 2.358 107 W HA -0.107 4.552 4.660 -0.001 0.000 0.303 107 W C 1.914 178.429 176.519 -0.007 0.000 1.208 107 W CA 0.573 57.918 57.345 0.000 0.000 1.274 107 W CB -0.218 29.251 29.460 0.015 0.000 1.138 107 W HN 0.043 nan 8.180 nan 0.000 0.515 108 I N -0.073 120.618 120.570 0.202 0.000 2.252 108 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 108 I C 2.142 178.295 176.117 0.061 0.000 1.102 108 I CA 1.718 63.083 61.300 0.108 0.000 1.385 108 I CB -0.600 37.439 38.000 0.066 0.000 1.064 108 I HN -0.062 nan 8.210 nan 0.000 0.414 109 D N 1.243 121.658 120.400 0.025 0.000 2.106 109 D HA -0.251 4.389 4.640 -0.001 0.000 0.191 109 D C 1.732 178.036 176.300 0.007 0.000 0.997 109 D CA 1.707 55.705 54.000 -0.004 0.000 0.834 109 D CB -0.044 40.731 40.800 -0.042 0.000 0.956 109 D HN 0.185 nan 8.370 nan 0.000 0.448 110 D N -0.519 119.888 120.400 0.011 0.000 2.149 110 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 110 D C 2.269 178.610 176.300 0.068 0.000 1.001 110 D CA 0.883 54.903 54.000 0.034 0.000 0.849 110 D CB -0.407 40.428 40.800 0.059 0.000 0.939 110 D HN 0.192 nan 8.370 nan 0.000 0.449 111 V N 1.255 121.224 119.914 0.092 0.000 2.307 111 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 111 V C 2.507 178.628 176.094 0.046 0.000 1.045 111 V CA 1.386 63.732 62.300 0.076 0.000 1.024 111 V CB -0.296 31.572 31.823 0.075 0.000 0.651 111 V HN 0.104 nan 8.190 nan 0.000 0.449 112 R N 0.250 120.771 120.500 0.035 0.000 2.073 112 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 112 R C 2.388 178.697 176.300 0.015 0.000 1.134 112 R CA 1.878 57.990 56.100 0.020 0.000 0.952 112 R CB -1.573 28.735 30.300 0.012 0.000 0.850 112 R HN 0.514 nan 8.270 nan 0.000 0.433 113 T N 1.793 116.353 114.554 0.011 0.000 2.721 113 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 113 T C 1.467 176.173 174.700 0.010 0.000 1.038 113 T CA 1.527 63.630 62.100 0.005 0.000 1.145 113 T CB -0.022 68.845 68.868 -0.001 0.000 0.858 113 T HN 0.286 nan 8.240 nan 0.000 0.459 114 E N 0.256 120.468 120.200 0.020 0.000 2.276 114 E HA 0.132 4.481 4.350 -0.001 0.000 0.193 114 E C 2.012 178.625 176.600 0.021 0.000 0.983 114 E CA 0.598 57.010 56.400 0.021 0.000 0.861 114 E CB 0.180 29.899 29.700 0.032 0.000 0.817 114 E HN 0.444 nan 8.360 nan 0.000 0.485 115 R N -0.838 119.676 120.500 0.024 0.000 2.556 115 R HA 0.211 4.550 4.340 -0.001 0.000 0.276 115 R C 1.143 177.455 176.300 0.019 0.000 0.931 115 R CA 0.387 56.501 56.100 0.023 0.000 1.061 115 R CB 1.285 31.603 30.300 0.030 0.000 1.432 115 R HN 0.136 nan 8.270 nan 0.000 0.547 116 G N 1.464 110.274 108.800 0.016 0.000 2.629 116 G HA2 -0.459 3.500 3.960 -0.001 0.000 0.313 116 G HA3 -0.459 3.500 3.960 -0.001 0.000 0.313 116 G C 0.668 175.577 174.900 0.014 0.000 1.217 116 G CA 0.806 45.914 45.100 0.013 0.000 0.994 116 G HN 0.323 nan 8.290 nan 0.000 0.549 117 S N 0.356 116.064 115.700 0.013 0.000 2.593 117 S HA 0.148 4.617 4.470 -0.001 0.000 0.217 117 S C 1.011 175.621 174.600 0.016 0.000 0.966 117 S CA 1.266 59.474 58.200 0.014 0.000 0.914 117 S CB -0.064 63.142 63.200 0.011 0.000 0.776 117 S HN 0.667 nan 8.310 nan 0.000 0.523 118 D N 1.364 121.775 120.400 0.019 0.000 2.896 118 D HA 0.402 5.041 4.640 -0.001 0.000 0.240 118 D C -0.778 175.537 176.300 0.026 0.000 1.193 118 D CA -0.044 53.969 54.000 0.022 0.000 0.983 118 D CB 0.354 41.168 40.800 0.023 0.000 1.074 118 D HN 0.123 nan 8.370 nan 0.000 0.496 119 V N 1.854 121.782 119.914 0.023 0.000 3.106 119 V HA 0.336 4.455 4.120 -0.001 0.000 0.280 119 V C -1.375 174.726 176.094 0.012 0.000 1.525 119 V CA -0.868 61.444 62.300 0.021 0.000 0.999 119 V CB 1.771 33.607 31.823 0.022 0.000 1.186 119 V HN 0.101 nan 8.190 nan 0.000 0.448 120 I N 6.061 126.633 120.570 0.003 0.000 2.331 120 I HA 0.531 4.700 4.170 -0.001 0.000 0.292 120 I C -0.384 175.711 176.117 -0.037 0.000 0.998 120 I CA -0.182 61.112 61.300 -0.010 0.000 1.267 120 I CB 1.452 39.448 38.000 -0.006 0.000 1.386 120 I HN 0.428 nan 8.210 nan 0.000 0.476 121 I N 6.930 127.481 120.570 -0.032 0.000 2.436 121 I HA 0.374 4.543 4.170 -0.001 0.000 0.289 121 I C -0.569 175.517 176.117 -0.051 0.000 1.010 121 I CA -0.653 60.620 61.300 -0.045 0.000 1.098 121 I CB 1.865 39.861 38.000 -0.008 0.000 1.266 121 I HN 0.476 nan 8.210 nan 0.000 0.434 122 M N 7.948 127.482 119.600 -0.110 0.000 2.114 122 M HA 0.435 4.915 4.480 -0.001 0.000 0.332 122 M C -1.549 174.705 176.300 -0.077 0.000 1.014 122 M CA -0.651 54.583 55.300 -0.109 0.000 0.956 122 M CB 1.299 33.772 32.600 -0.213 0.000 1.551 122 M HN 0.473 nan 8.290 nan 0.000 0.427 123 L N 6.962 128.218 121.223 0.055 0.000 2.281 123 L HA 0.636 4.975 4.340 -0.001 0.000 0.285 123 L C -1.404 175.527 176.870 0.103 0.000 1.074 123 L CA 0.027 54.976 54.840 0.181 0.000 0.817 123 L CB 0.836 43.127 42.059 0.387 0.000 1.168 123 L HN 0.581 nan 8.230 nan 0.000 0.434 124 V N 4.967 124.887 119.914 0.011 0.000 2.407 124 V HA 0.531 4.650 4.120 -0.001 0.000 0.291 124 V C 0.640 176.445 176.094 -0.482 0.000 1.018 124 V CA -0.467 61.689 62.300 -0.241 0.000 0.842 124 V CB 1.344 33.036 31.823 -0.219 0.000 0.996 124 V HN 0.901 nan 8.190 nan 0.000 0.426 125 G N 3.910 112.313 108.800 -0.662 0.000 2.663 125 G HA2 0.209 4.168 3.960 -0.001 0.000 0.320 125 G HA3 0.209 4.168 3.960 -0.001 0.000 0.320 125 G C -0.118 174.473 174.900 -0.514 0.000 0.937 125 G CA -0.292 44.210 45.100 -0.997 0.000 1.332 125 G HN 0.665 nan 8.290 nan 0.000 0.461 126 N N 1.666 120.107 118.700 -0.431 0.000 2.476 126 N HA 0.224 4.964 4.740 -0.001 0.000 0.275 126 N C 0.080 175.512 175.510 -0.129 0.000 1.190 126 N CA -0.494 52.437 53.050 -0.199 0.000 0.977 126 N CB 0.437 38.855 38.487 -0.115 0.000 1.200 126 N HN 0.428 nan 8.380 nan 0.000 0.515 127 K N -0.447 119.904 120.400 -0.081 0.000 3.263 127 K HA -0.126 4.193 4.320 -0.001 0.000 0.277 127 K C 0.887 177.461 176.600 -0.043 0.000 1.207 127 K CA 0.745 56.995 56.287 -0.062 0.000 0.818 127 K CB -2.318 30.162 32.500 -0.032 0.000 1.313 127 K HN 0.862 nan 8.250 nan 0.000 0.512 128 T N -1.298 113.242 114.554 -0.023 0.000 2.929 128 T HA -0.186 4.163 4.350 -0.001 0.000 0.271 128 T C 1.517 176.253 174.700 0.059 0.000 1.085 128 T CA 1.536 63.655 62.100 0.032 0.000 1.125 128 T CB -0.261 68.657 68.868 0.083 0.000 0.874 128 T HN 0.466 nan 8.240 nan 0.000 0.494 129 D N 1.798 122.203 120.400 0.009 0.000 2.263 129 D HA -0.111 4.528 4.640 -0.001 0.000 0.208 129 D C 1.186 177.479 176.300 -0.011 0.000 0.971 129 D CA 0.512 54.503 54.000 -0.015 0.000 0.867 129 D CB -0.423 40.262 40.800 -0.192 0.000 0.929 129 D HN 0.429 nan 8.370 nan 0.000 0.492 130 L N 1.167 122.381 121.223 -0.016 0.000 2.727 130 L HA 0.275 4.614 4.340 -0.001 0.000 0.237 130 L C 1.950 178.825 176.870 0.009 0.000 1.370 130 L CA -0.516 54.321 54.840 -0.006 0.000 1.248 130 L CB 0.116 42.170 42.059 -0.008 0.000 1.556 130 L HN -0.022 nan 8.230 nan 0.000 0.420 131 A N 0.088 122.919 122.820 0.017 0.000 1.908 131 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 131 A C 1.856 179.449 177.584 0.015 0.000 1.181 131 A CA 1.753 53.802 52.037 0.020 0.000 0.627 131 A CB -0.157 18.859 19.000 0.026 0.000 0.818 131 A HN 0.479 nan 8.150 nan 0.000 0.445 132 D N -0.499 119.909 120.400 0.012 0.000 2.219 132 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 132 D C 1.523 177.830 176.300 0.011 0.000 0.970 132 D CA 1.060 55.067 54.000 0.011 0.000 0.851 132 D CB -0.125 40.681 40.800 0.010 0.000 0.943 132 D HN 0.516 nan 8.370 nan 0.000 0.488 133 K N 0.315 120.723 120.400 0.012 0.000 2.374 133 K HA 0.098 4.417 4.320 -0.001 0.000 0.196 133 K C 0.680 177.289 176.600 0.016 0.000 1.023 133 K CA -0.361 55.935 56.287 0.014 0.000 1.103 133 K CB 0.721 33.229 32.500 0.014 0.000 0.848 133 K HN -0.056 nan 8.250 nan 0.000 0.528 134 R N 1.806 122.315 120.500 0.014 0.000 2.504 134 R HA -0.111 4.229 4.340 -0.001 0.000 0.291 134 R C 0.428 176.735 176.300 0.012 0.000 0.974 134 R CA 0.689 56.797 56.100 0.014 0.000 1.077 134 R CB 0.416 30.722 30.300 0.011 0.000 0.926 134 R HN 0.098 nan 8.270 nan 0.000 0.407 135 Q N 2.699 122.507 119.800 0.014 0.000 2.185 135 Q HA 0.169 4.509 4.340 -0.001 0.000 0.234 135 Q C -0.650 175.338 176.000 -0.021 0.000 0.819 135 Q CA 0.179 55.987 55.803 0.009 0.000 0.961 135 Q CB 1.489 30.244 28.738 0.028 0.000 1.140 135 Q HN 0.391 nan 8.270 nan 0.000 0.492 136 V N 2.005 121.890 119.914 -0.049 0.000 2.531 136 V HA 0.365 4.484 4.120 -0.001 0.000 0.301 136 V C 0.158 176.185 176.094 -0.112 0.000 1.034 136 V CA -0.902 61.298 62.300 -0.166 0.000 0.865 136 V CB 1.811 33.414 31.823 -0.367 0.000 0.995 136 V HN 0.187 nan 8.190 nan 0.000 0.424 137 S N 4.266 119.897 115.700 -0.114 0.000 2.603 137 S HA 0.452 4.921 4.470 -0.001 0.000 0.268 137 S C 1.125 175.704 174.600 -0.036 0.000 1.317 137 S CA -0.525 57.643 58.200 -0.053 0.000 1.012 137 S CB 0.812 63.988 63.200 -0.041 0.000 0.926 137 S HN 0.508 nan 8.310 nan 0.000 0.539 138 I N 1.402 121.989 120.570 0.028 0.000 2.208 138 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 138 I C 2.531 178.636 176.117 -0.020 0.000 1.097 138 I CA 1.805 63.164 61.300 0.099 0.000 1.363 138 I CB -0.770 37.304 38.000 0.123 0.000 1.051 138 I HN 0.783 nan 8.210 nan 0.000 0.413 139 E N 1.081 121.257 120.200 -0.039 0.000 2.058 139 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 139 E C 2.041 178.577 176.600 -0.108 0.000 0.997 139 E CA 1.459 57.820 56.400 -0.066 0.000 0.801 139 E CB -0.374 29.305 29.700 -0.036 0.000 0.746 139 E HN 0.550 nan 8.360 nan 0.000 0.450 140 E N 0.656 120.798 120.200 -0.096 0.000 2.077 140 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 140 E C 2.316 178.888 176.600 -0.047 0.000 0.989 140 E CA 0.864 57.229 56.400 -0.058 0.000 0.800 140 E CB -0.284 29.363 29.700 -0.089 0.000 0.746 140 E HN 0.403 nan 8.360 nan 0.000 0.452 141 G N 1.444 110.107 108.800 -0.228 0.000 2.459 141 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.217 141 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.217 141 G C 1.292 175.639 174.900 -0.922 0.000 1.183 141 G CA 0.876 45.752 45.100 -0.373 0.000 0.776 141 G HN 0.232 nan 8.290 nan 0.000 0.552 142 E N -0.158 119.445 120.200 -0.994 0.000 2.110 142 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 142 E C 2.489 178.911 176.600 -0.297 0.000 0.988 142 E CA 0.610 56.597 56.400 -0.688 0.000 0.804 142 E CB -0.119 29.386 29.700 -0.325 0.000 0.745 142 E HN 0.374 nan 8.360 nan 0.000 0.458 143 R N 1.557 121.942 120.500 -0.193 0.000 2.094 143 R HA -0.220 4.120 4.340 -0.001 0.000 0.239 143 R C 2.329 178.587 176.300 -0.070 0.000 1.137 143 R CA 2.002 58.049 56.100 -0.089 0.000 0.943 143 R CB -0.072 30.201 30.300 -0.045 0.000 0.850 143 R HN -0.039 nan 8.270 nan 0.000 0.433 144 K N -0.389 119.980 120.400 -0.052 0.000 2.057 144 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 144 K C 1.929 178.503 176.600 -0.043 0.000 1.049 144 K CA 1.452 57.708 56.287 -0.052 0.000 0.931 144 K CB -0.171 32.287 32.500 -0.069 0.000 0.714 144 K HN 0.286 nan 8.250 nan 0.000 0.440 145 A N 1.448 124.239 122.820 -0.049 0.000 1.902 145 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 145 A C 2.058 179.645 177.584 0.006 0.000 1.181 145 A CA 1.839 53.886 52.037 0.016 0.000 0.623 145 A CB -0.482 18.553 19.000 0.058 0.000 0.818 145 A HN 0.370 nan 8.150 nan 0.000 0.443 146 K N -0.505 119.881 120.400 -0.024 0.000 2.097 146 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 146 K C 2.034 178.626 176.600 -0.013 0.000 1.050 146 K CA 1.607 57.887 56.287 -0.013 0.000 0.938 146 K CB -0.080 32.406 32.500 -0.022 0.000 0.718 146 K HN 0.509 nan 8.250 nan 0.000 0.442 147 E N 0.586 120.772 120.200 -0.024 0.000 2.150 147 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 147 E C 1.323 177.911 176.600 -0.020 0.000 0.985 147 E CA 1.132 57.517 56.400 -0.025 0.000 0.814 147 E CB 0.069 29.748 29.700 -0.036 0.000 0.752 147 E HN 0.345 nan 8.360 nan 0.000 0.466 148 L N 0.266 121.480 121.223 -0.016 0.000 2.667 148 L HA 0.222 4.561 4.340 -0.001 0.000 0.232 148 L C 0.456 177.329 176.870 0.005 0.000 1.138 148 L CA -0.277 54.557 54.840 -0.009 0.000 0.921 148 L CB -0.176 41.875 42.059 -0.013 0.000 1.180 148 L HN 0.122 nan 8.230 nan 0.000 0.487 149 N N 1.715 120.420 118.700 0.008 0.000 2.696 149 N HA -0.151 4.588 4.740 -0.001 0.000 0.256 149 N C -0.648 174.877 175.510 0.025 0.000 1.031 149 N CA 0.874 53.934 53.050 0.015 0.000 0.730 149 N CB -0.588 37.905 38.487 0.010 0.000 0.894 149 N HN 0.286 nan 8.380 nan 0.000 0.544 150 V N -2.193 117.745 119.914 0.040 0.000 3.074 150 V HA 0.674 4.793 4.120 -0.001 0.000 0.314 150 V C 1.040 177.180 176.094 0.076 0.000 1.117 150 V CA -1.183 61.147 62.300 0.051 0.000 1.014 150 V CB 1.979 33.839 31.823 0.061 0.000 1.057 150 V HN 0.097 nan 8.190 nan 0.000 0.438 151 M N 2.157 121.796 119.600 0.066 0.000 2.198 151 M HA 0.509 4.988 4.480 -0.001 0.000 0.315 151 M C -0.848 175.558 176.300 0.177 0.000 1.134 151 M CA 0.244 55.596 55.300 0.086 0.000 1.171 151 M CB 0.807 33.421 32.600 0.023 0.000 1.413 151 M HN 0.769 nan 8.290 nan 0.000 0.467 152 F N 1.948 121.904 119.950 0.010 0.000 2.581 152 F HA 0.777 5.303 4.527 -0.001 0.000 0.311 152 F C -1.654 174.152 175.800 0.010 0.000 1.113 152 F CA -0.851 57.168 58.000 0.032 0.000 0.935 152 F CB 1.148 40.188 39.000 0.066 0.000 1.232 152 F HN 0.501 nan 8.300 nan 0.000 0.445 153 I N 4.027 124.029 120.570 -0.947 0.000 2.841 153 I HA 0.331 4.500 4.170 -0.001 0.000 0.298 153 I C -1.649 173.904 176.117 -0.941 0.000 1.304 153 I CA -0.416 60.431 61.300 -0.754 0.000 1.019 153 I CB 2.330 40.129 38.000 -0.336 0.000 1.282 153 I HN 0.633 nan 8.210 nan 0.000 0.432 154 E N 3.970 123.816 120.200 -0.590 0.000 2.171 154 E HA 0.488 4.837 4.350 -0.001 0.000 0.271 154 E C -1.099 175.394 176.600 -0.179 0.000 0.916 154 E CA -0.545 55.637 56.400 -0.363 0.000 0.774 154 E CB 2.111 31.697 29.700 -0.190 0.000 1.128 154 E HN 0.619 nan 8.360 nan 0.000 0.403 155 T N -0.917 113.553 114.554 -0.141 0.000 2.916 155 T HA 0.557 4.906 4.350 -0.001 0.000 0.292 155 T C -0.412 174.281 174.700 -0.012 0.000 1.064 155 T CA -0.913 61.162 62.100 -0.042 0.000 1.011 155 T CB 1.817 70.656 68.868 -0.050 0.000 1.152 155 T HN 0.204 nan 8.240 nan 0.000 0.510 156 S N -0.372 115.332 115.700 0.007 0.000 2.779 156 S HA 0.591 5.060 4.470 -0.001 0.000 0.293 156 S C 1.091 175.593 174.600 -0.164 0.000 1.150 156 S CA -0.193 57.929 58.200 -0.130 0.000 1.057 156 S CB 0.592 63.607 63.200 -0.310 0.000 1.021 156 S HN 1.088 nan 8.310 nan 0.000 0.485 157 A N 5.065 127.817 122.820 -0.114 0.000 1.930 157 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 157 A C 1.981 179.389 177.584 -0.294 0.000 1.175 157 A CA 1.666 53.675 52.037 -0.047 0.000 0.627 157 A CB -0.433 18.653 19.000 0.143 0.000 0.815 157 A HN 0.807 nan 8.150 nan 0.000 0.443 158 K N -0.425 119.530 120.400 -0.742 0.000 2.001 158 K HA 0.013 4.333 4.320 -0.001 0.000 0.208 158 K C 1.960 178.126 176.600 -0.724 0.000 1.048 158 K CA 1.235 56.688 56.287 -1.389 0.000 0.932 158 K CB -0.288 31.395 32.500 -1.361 0.000 0.715 158 K HN 0.327 nan 8.250 nan 0.000 0.437 159 A N -0.012 122.414 122.820 -0.657 0.000 2.123 159 A HA 0.214 4.533 4.320 -0.001 0.000 0.214 159 A C 1.022 178.287 177.584 -0.531 0.000 1.152 159 A CA 0.758 52.382 52.037 -0.688 0.000 0.728 159 A CB -0.239 18.040 19.000 -1.201 0.000 0.814 159 A HN 0.566 nan 8.150 nan 0.000 0.464 160 G N -1.066 107.510 108.800 -0.372 0.000 2.341 160 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.278 160 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.278 160 G C -0.337 174.623 174.900 0.100 0.000 1.111 160 G CA -0.001 45.044 45.100 -0.091 0.000 0.982 160 G HN 0.535 nan 8.290 nan 0.000 0.502 161 Y N -0.560 119.726 120.300 -0.025 0.000 2.335 161 Y HA 0.373 4.922 4.550 -0.001 0.000 0.338 161 Y C 1.509 177.401 175.900 -0.014 0.000 0.977 161 Y CA -0.579 57.507 58.100 -0.023 0.000 1.114 161 Y CB 1.383 39.816 38.460 -0.045 0.000 1.182 161 Y HN 0.445 nan 8.280 nan 0.000 0.463 162 N N 0.294 119.085 118.700 0.153 0.000 2.815 162 N HA -0.258 4.481 4.740 -0.001 0.000 0.247 162 N C 0.761 176.320 175.510 0.082 0.000 1.030 162 N CA 0.409 53.502 53.050 0.072 0.000 0.881 162 N CB -0.713 37.780 38.487 0.010 0.000 1.134 162 N HN 0.353 nan 8.380 nan 0.000 0.582 163 V N 0.273 120.271 119.914 0.139 0.000 2.307 163 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 163 V C 2.164 178.424 176.094 0.277 0.000 1.045 163 V CA 1.890 64.317 62.300 0.210 0.000 1.024 163 V CB -0.296 31.675 31.823 0.247 0.000 0.651 163 V HN 0.314 nan 8.190 nan 0.000 0.449 164 K N -0.219 120.351 120.400 0.283 0.000 2.063 164 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 164 K C 2.337 179.039 176.600 0.169 0.000 1.048 164 K CA 1.397 57.871 56.287 0.312 0.000 0.928 164 K CB -0.277 32.393 32.500 0.283 0.000 0.713 164 K HN 0.402 nan 8.250 nan 0.000 0.442 165 Q N 0.761 120.625 119.800 0.107 0.000 2.135 165 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 165 Q C 2.244 178.239 176.000 -0.008 0.000 0.981 165 Q CA 1.050 56.879 55.803 0.042 0.000 0.856 165 Q CB -0.410 28.337 28.738 0.017 0.000 0.902 165 Q HN 0.254 nan 8.270 nan 0.000 0.425 166 L N -0.129 121.071 121.223 -0.039 0.000 2.012 166 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 166 L C 2.002 178.705 176.870 -0.278 0.000 1.073 166 L CA 1.773 56.504 54.840 -0.182 0.000 0.748 166 L CB -0.830 41.092 42.059 -0.227 0.000 0.891 166 L HN 0.025 nan 8.230 nan 0.000 0.431 167 F N -0.353 119.448 119.950 -0.249 0.000 2.163 167 F HA -0.040 4.486 4.527 -0.001 0.000 0.297 167 F C 2.747 178.507 175.800 -0.068 0.000 1.094 167 F CA 1.501 59.337 58.000 -0.274 0.000 1.290 167 F CB -0.505 37.910 39.000 -0.975 0.000 1.017 167 F HN 0.026 nan 8.300 nan 0.000 0.483 168 R N 0.628 121.182 120.500 0.090 0.000 2.112 168 R HA -0.196 4.143 4.340 -0.001 0.000 0.242 168 R C 2.348 178.663 176.300 0.026 0.000 1.137 168 R CA 1.954 58.084 56.100 0.051 0.000 0.944 168 R CB -0.197 30.131 30.300 0.046 0.000 0.857 168 R HN 0.172 nan 8.270 nan 0.000 0.435 169 R N -0.566 119.936 120.500 0.003 0.000 2.115 169 R HA -0.063 4.277 4.340 -0.001 0.000 0.230 169 R C 2.253 178.557 176.300 0.007 0.000 1.111 169 R CA 1.250 57.345 56.100 -0.008 0.000 0.976 169 R CB -0.111 30.170 30.300 -0.031 0.000 0.870 169 R HN 0.155 nan 8.270 nan 0.000 0.445 170 V N 0.803 120.726 119.914 0.014 0.000 2.379 170 V HA -0.167 3.953 4.120 -0.001 0.000 0.245 170 V C 2.387 178.633 176.094 0.254 0.000 1.044 170 V CA 1.862 64.201 62.300 0.066 0.000 1.036 170 V CB -0.426 31.367 31.823 -0.049 0.000 0.664 170 V HN 0.366 nan 8.190 nan 0.000 0.453 171 A N 0.037 123.033 122.820 0.293 0.000 1.902 171 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 171 A C 2.290 179.871 177.584 -0.005 0.000 1.181 171 A CA 1.859 53.932 52.037 0.061 0.000 0.623 171 A CB -0.673 18.144 19.000 -0.305 0.000 0.818 171 A HN 0.571 nan 8.150 nan 0.000 0.443 172 A N -0.687 122.132 122.820 -0.001 0.000 2.209 172 A HA 0.383 4.703 4.320 -0.001 0.000 0.212 172 A C 2.118 179.711 177.584 0.015 0.000 1.158 172 A CA 1.328 53.359 52.037 -0.010 0.000 0.742 172 A CB -0.579 18.412 19.000 -0.015 0.000 0.790 172 A HN 0.925 nan 8.150 nan 0.000 0.472 173 A N -1.119 121.726 122.820 0.041 0.000 2.123 173 A HA 0.421 4.740 4.320 -0.001 0.000 0.214 173 A C 0.985 178.601 177.584 0.053 0.000 1.152 173 A CA 0.242 52.304 52.037 0.041 0.000 0.728 173 A CB -0.252 18.771 19.000 0.038 0.000 0.814 173 A HN 0.435 nan 8.150 nan 0.000 0.464 174 L N 0.000 121.268 121.223 0.076 0.000 2.949 174 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 174 L CA 0.000 54.892 54.840 0.086 0.000 0.813 174 L CB 0.000 42.152 42.059 0.155 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502