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 1kkc_1_X DATA FIRST_RESID 15 DATA SEQUENCE QYTLPPLPYP YDALQPYISQ QIMELHHKKH HQTYVNGLNA ALEAQKKAAE DATA SEQUENCE ATDVPKLVSV QQAIKFNGGG HINHSLFWKN LAPEKSGGGK IDQAPVLKAA DATA SEQUENCE IEQRWGSFDK FKDAFNTTLL GIQGSGWGWL VTDGPKGKLD ITTTHDQDPV DATA SEQUENCE TGAAPVFGVD MWEHAYYLQY LNDKASYAKG IWNVINWAEA ENRYIAGDKG 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.862 176.000 -0.230 0.000 1.003 15 Q CA 0.000 55.695 55.803 -0.180 0.000 1.022 15 Q CB 0.000 28.689 28.738 -0.081 0.000 1.108 16 Y N 1.193 121.501 120.300 0.013 0.000 2.336 16 Y HA 0.586 5.136 4.550 -0.000 0.000 0.331 16 Y C 1.202 177.076 175.900 -0.043 0.000 1.211 16 Y CA 0.776 58.883 58.100 0.012 0.000 1.346 16 Y CB 1.378 39.834 38.460 -0.005 0.000 1.271 16 Y HN 0.595 nan 8.280 nan 0.000 0.538 17 T N 0.198 114.828 114.554 0.125 0.000 2.883 17 T HA 0.506 4.856 4.350 -0.000 0.000 0.296 17 T C -1.241 173.459 174.700 -0.000 0.000 1.117 17 T CA -1.117 60.998 62.100 0.025 0.000 1.006 17 T CB 1.305 70.188 68.868 0.024 0.000 1.191 17 T HN 0.468 nan 8.240 nan 0.000 0.508 18 L N 3.619 124.789 121.223 -0.088 0.000 2.369 18 L HA 0.446 4.786 4.340 -0.000 0.000 0.279 18 L C -2.112 174.756 176.870 -0.002 0.000 1.108 18 L CA -1.499 53.238 54.840 -0.171 0.000 0.852 18 L CB 0.105 41.980 42.059 -0.306 0.000 1.169 18 L HN 0.516 nan 8.230 nan 0.000 0.452 19 P HA 0.281 nan 4.420 nan 0.000 0.276 19 P C -2.705 174.713 177.300 0.197 0.000 1.230 19 P CA -1.325 61.889 63.100 0.190 0.000 0.776 19 P CB 0.331 32.203 31.700 0.287 0.000 0.888 20 P HA 0.165 nan 4.420 nan 0.000 0.272 20 P C 0.116 177.274 177.300 -0.236 0.000 1.230 20 P CA -0.068 63.027 63.100 -0.008 0.000 0.788 20 P CB 0.449 32.124 31.700 -0.042 0.000 0.949 21 L N 3.457 124.332 121.223 -0.581 0.000 2.436 21 L HA 0.206 4.546 4.340 -0.000 0.000 0.265 21 L C -1.010 175.447 176.870 -0.688 0.000 1.168 21 L CA -1.269 53.049 54.840 -0.870 0.000 0.815 21 L CB 0.397 41.711 42.059 -1.243 0.000 1.109 21 L HN 0.387 nan 8.230 nan 0.000 0.462 22 P HA 0.053 nan 4.420 nan 0.000 0.257 22 P C -1.243 175.809 177.300 -0.412 0.000 1.281 22 P CA 0.476 63.283 63.100 -0.489 0.000 0.826 22 P CB 0.117 31.646 31.700 -0.285 0.000 1.237 23 Y N -3.794 116.399 120.300 -0.179 0.000 2.656 23 Y HA 0.689 5.239 4.550 -0.000 0.000 0.334 23 Y C -3.066 172.690 175.900 -0.240 0.000 1.179 23 Y CA -3.967 54.039 58.100 -0.157 0.000 1.050 23 Y CB -0.687 37.708 38.460 -0.108 0.000 1.308 23 Y HN -0.368 nan 8.280 nan 0.000 0.456 24 P HA 0.076 nan 4.420 nan 0.000 0.269 24 P C 0.085 177.385 177.300 -0.000 0.000 1.217 24 P CA 0.186 63.278 63.100 -0.013 0.000 0.783 24 P CB 0.512 32.245 31.700 0.054 0.000 0.898 25 Y N 0.640 120.970 120.300 0.049 0.000 2.403 25 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 25 Y C 1.754 177.691 175.900 0.063 0.000 1.143 25 Y CA 1.671 59.798 58.100 0.046 0.000 1.257 25 Y CB -0.483 37.987 38.460 0.018 0.000 0.984 25 Y HN 0.403 nan 8.280 nan 0.000 0.550 26 D N -1.854 118.653 120.400 0.177 0.000 2.398 26 D HA 0.148 4.788 4.640 -0.000 0.000 0.210 26 D C 1.708 178.044 176.300 0.061 0.000 1.094 26 D CA 0.610 54.676 54.000 0.110 0.000 0.839 26 D CB -0.508 40.342 40.800 0.084 0.000 0.963 26 D HN 0.130 nan 8.370 nan 0.000 0.506 27 A N 0.598 123.449 122.820 0.050 0.000 2.125 27 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 27 A C 1.961 179.504 177.584 -0.068 0.000 1.156 27 A CA 0.619 52.650 52.037 -0.009 0.000 0.671 27 A CB -0.553 18.445 19.000 -0.003 0.000 0.794 27 A HN 0.347 nan 8.150 nan 0.000 0.459 28 L N -0.553 120.637 121.223 -0.055 0.000 2.667 28 L HA 0.097 4.437 4.340 -0.000 0.000 0.232 28 L C 0.463 177.383 176.870 0.084 0.000 1.138 28 L CA -0.260 54.573 54.840 -0.012 0.000 0.921 28 L CB -0.240 41.798 42.059 -0.035 0.000 1.180 28 L HN 0.447 nan 8.230 nan 0.000 0.487 29 Q N 1.966 121.779 119.800 0.021 0.000 2.417 29 Q HA 0.090 4.430 4.340 -0.000 0.000 0.241 29 Q C -1.462 174.419 176.000 -0.199 0.000 1.008 29 Q CA -1.284 54.484 55.803 -0.058 0.000 0.901 29 Q CB 0.643 29.355 28.738 -0.043 0.000 1.259 29 Q HN -0.029 nan 8.270 nan 0.000 0.489 30 P HA -0.003 nan 4.420 nan 0.000 0.253 30 P C -0.328 176.727 177.300 -0.409 0.000 1.459 30 P CA 0.508 63.368 63.100 -0.399 0.000 0.908 30 P CB 0.145 31.616 31.700 -0.382 0.000 1.470 31 Y N 0.369 120.741 120.300 0.120 0.000 2.365 31 Y HA 0.238 4.788 4.550 0.000 0.000 0.293 31 Y C 1.530 177.632 175.900 0.336 0.000 1.119 31 Y CA 0.429 58.662 58.100 0.221 0.000 1.203 31 Y CB 0.102 38.649 38.460 0.147 0.000 1.026 31 Y HN -0.127 nan 8.280 nan 0.000 0.549 32 I N 0.325 121.093 120.570 0.330 0.000 2.534 32 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 32 I C -0.311 175.928 176.117 0.203 0.000 1.094 32 I CA -0.973 60.532 61.300 0.342 0.000 1.055 32 I CB 1.657 39.886 38.000 0.380 0.000 1.225 32 I HN -0.096 nan 8.210 nan 0.000 0.435 33 S N 4.255 120.047 115.700 0.153 0.000 2.576 33 S HA 0.033 4.503 4.470 -0.000 0.000 0.272 33 S C 0.928 175.608 174.600 0.134 0.000 1.352 33 S CA -0.065 58.192 58.200 0.095 0.000 1.021 33 S CB 1.522 64.751 63.200 0.049 0.000 0.887 33 S HN 0.816 nan 8.310 nan 0.000 0.542 34 Q N 0.326 120.188 119.800 0.104 0.000 2.084 34 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 34 Q C 2.304 178.372 176.000 0.114 0.000 0.978 34 Q CA 1.659 57.540 55.803 0.130 0.000 0.844 34 Q CB -0.268 28.525 28.738 0.092 0.000 0.898 34 Q HN 0.936 nan 8.270 nan 0.000 0.426 35 Q N 0.177 120.022 119.800 0.076 0.000 2.096 35 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 35 Q C 2.058 178.123 176.000 0.108 0.000 0.982 35 Q CA 1.630 57.468 55.803 0.058 0.000 0.850 35 Q CB -0.115 28.648 28.738 0.042 0.000 0.901 35 Q HN 0.510 nan 8.270 nan 0.000 0.422 36 I N 0.163 120.826 120.570 0.154 0.000 2.142 36 I HA -0.317 3.853 4.170 -0.000 0.000 0.240 36 I C 2.382 178.696 176.117 0.329 0.000 1.078 36 I CA 0.848 62.282 61.300 0.223 0.000 1.343 36 I CB -0.253 37.892 38.000 0.241 0.000 1.046 36 I HN 0.349 nan 8.210 nan 0.000 0.405 37 M N 0.221 120.023 119.600 0.336 0.000 2.082 37 M HA -0.239 4.241 4.480 -0.000 0.000 0.258 37 M C 2.170 178.703 176.300 0.388 0.000 1.069 37 M CA 1.861 57.397 55.300 0.392 0.000 1.102 37 M CB -1.346 31.475 32.600 0.369 0.000 1.336 37 M HN 0.272 nan 8.290 nan 0.000 0.404 38 E N 0.110 120.431 120.200 0.202 0.000 2.051 38 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 38 E C 2.224 178.846 176.600 0.037 0.000 0.991 38 E CA 1.102 57.431 56.400 -0.118 0.000 0.799 38 E CB -0.234 29.283 29.700 -0.305 0.000 0.748 38 E HN 0.437 nan 8.360 nan 0.000 0.449 39 L N -0.070 121.219 121.223 0.109 0.000 2.027 39 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 39 L C 2.620 179.663 176.870 0.289 0.000 1.074 39 L CA 1.337 56.245 54.840 0.114 0.000 0.745 39 L CB -0.529 41.603 42.059 0.122 0.000 0.898 39 L HN 0.260 nan 8.230 nan 0.000 0.433 40 H N -1.537 117.742 119.070 0.348 0.000 2.352 40 H HA -0.263 4.293 4.556 -0.000 0.000 0.299 40 H C 2.379 178.036 175.328 0.548 0.000 1.097 40 H CA 1.844 58.190 56.048 0.497 0.000 1.311 40 H CB 0.315 30.466 29.762 0.648 0.000 1.377 40 H HN 0.330 nan 8.280 nan 0.000 0.504 41 H N 0.286 119.575 119.070 0.364 0.000 2.306 41 H HA 0.049 4.605 4.556 -0.000 0.000 0.307 41 H C 2.097 177.514 175.328 0.147 0.000 1.061 41 H CA 1.419 57.578 56.048 0.186 0.000 1.359 41 H CB 0.204 29.871 29.762 -0.158 0.000 1.407 41 H HN 0.108 nan 8.280 nan 0.000 0.517 42 K N -0.279 120.132 120.400 0.018 0.000 2.217 42 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 42 K C 1.598 178.112 176.600 -0.144 0.000 1.051 42 K CA 1.040 57.245 56.287 -0.136 0.000 0.952 42 K CB 0.318 32.755 32.500 -0.104 0.000 0.736 42 K HN 0.100 nan 8.250 nan 0.000 0.453 43 K N -0.572 119.753 120.400 -0.125 0.000 2.230 43 K HA 0.106 4.426 4.320 -0.000 0.000 0.219 43 K C 1.956 178.374 176.600 -0.304 0.000 1.033 43 K CA 0.667 56.802 56.287 -0.254 0.000 0.937 43 K CB -0.419 31.854 32.500 -0.380 0.000 1.018 43 K HN 0.036 nan 8.250 nan 0.000 0.463 44 H N -0.054 118.931 119.070 -0.141 0.000 2.253 44 H HA -0.166 4.390 4.556 -0.000 0.000 0.296 44 H C 2.204 177.354 175.328 -0.297 0.000 1.074 44 H CA 2.183 58.057 56.048 -0.290 0.000 1.263 44 H CB -0.553 29.026 29.762 -0.305 0.000 1.363 44 H HN 0.415 nan 8.280 nan 0.000 0.489 45 H N 0.363 119.408 119.070 -0.041 0.000 2.352 45 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 45 H C 2.550 177.847 175.328 -0.052 0.000 1.097 45 H CA 1.351 57.405 56.048 0.010 0.000 1.311 45 H CB 0.351 30.279 29.762 0.275 0.000 1.377 45 H HN 0.180 nan 8.280 nan 0.000 0.504 46 Q N 0.214 119.969 119.800 -0.074 0.000 2.096 46 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 46 Q C 2.256 178.166 176.000 -0.150 0.000 0.982 46 Q CA 2.379 58.078 55.803 -0.173 0.000 0.850 46 Q CB -0.460 28.163 28.738 -0.193 0.000 0.901 46 Q HN 0.386 nan 8.270 nan 0.000 0.422 47 T N -0.189 114.232 114.554 -0.222 0.000 2.759 47 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 47 T C 1.073 175.648 174.700 -0.208 0.000 1.042 47 T CA 1.536 63.480 62.100 -0.260 0.000 1.140 47 T CB -0.385 68.252 68.868 -0.384 0.000 0.864 47 T HN 0.359 nan 8.240 nan 0.000 0.455 48 Y N 0.727 121.008 120.300 -0.032 0.000 2.263 48 Y HA 0.002 4.552 4.550 0.000 0.000 0.292 48 Y C 2.505 178.364 175.900 -0.068 0.000 1.130 48 Y CA -0.294 57.778 58.100 -0.047 0.000 1.179 48 Y CB -1.064 37.355 38.460 -0.069 0.000 0.998 48 Y HN 0.013 nan 8.280 nan 0.000 0.532 49 V N 0.637 120.561 119.914 0.017 0.000 2.261 49 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 49 V C 1.841 177.898 176.094 -0.062 0.000 1.047 49 V CA 2.302 64.505 62.300 -0.162 0.000 1.015 49 V CB -0.763 30.910 31.823 -0.250 0.000 0.642 49 V HN 0.501 nan 8.190 nan 0.000 0.446 50 N N 0.257 118.931 118.700 -0.044 0.000 2.104 50 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 50 N C 1.921 177.445 175.510 0.024 0.000 1.024 50 N CA 1.214 54.255 53.050 -0.014 0.000 0.853 50 N CB -0.398 38.069 38.487 -0.033 0.000 1.008 50 N HN 0.550 nan 8.380 nan 0.000 0.424 51 G N 1.540 110.366 108.800 0.044 0.000 2.422 51 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 51 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 51 G C 1.498 176.455 174.900 0.095 0.000 1.146 51 G CA 0.349 45.506 45.100 0.096 0.000 0.769 51 G HN 0.143 nan 8.290 nan 0.000 0.547 52 L N 1.131 122.393 121.223 0.065 0.000 2.027 52 L HA 0.048 4.388 4.340 -0.000 0.000 0.206 52 L C 2.327 179.241 176.870 0.074 0.000 1.074 52 L CA 1.721 56.580 54.840 0.032 0.000 0.745 52 L CB -0.688 41.318 42.059 -0.088 0.000 0.898 52 L HN 0.071 nan 8.230 nan 0.000 0.433 53 N N 0.315 119.075 118.700 0.101 0.000 2.069 53 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 53 N C 1.813 177.381 175.510 0.096 0.000 1.031 53 N CA 1.776 54.911 53.050 0.142 0.000 0.852 53 N CB -0.495 38.059 38.487 0.111 0.000 1.018 53 N HN 0.538 nan 8.380 nan 0.000 0.423 54 A N 1.003 123.866 122.820 0.072 0.000 1.902 54 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 54 A C 2.393 180.017 177.584 0.065 0.000 1.181 54 A CA 1.926 53.999 52.037 0.060 0.000 0.623 54 A CB -0.806 18.224 19.000 0.051 0.000 0.818 54 A HN 0.332 nan 8.150 nan 0.000 0.443 55 A N -0.236 122.629 122.820 0.076 0.000 1.902 55 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 55 A C 2.155 179.783 177.584 0.072 0.000 1.181 55 A CA 1.490 53.572 52.037 0.075 0.000 0.623 55 A CB -0.592 18.461 19.000 0.087 0.000 0.818 55 A HN 0.476 nan 8.150 nan 0.000 0.443 56 L N -0.977 120.297 121.223 0.085 0.000 2.093 56 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 56 L C 2.652 179.567 176.870 0.074 0.000 1.085 56 L CA 1.621 56.516 54.840 0.092 0.000 0.755 56 L CB -0.413 41.730 42.059 0.141 0.000 0.904 56 L HN 0.437 nan 8.230 nan 0.000 0.435 57 E N 0.702 120.943 120.200 0.068 0.000 2.072 57 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 57 E C 2.113 178.739 176.600 0.043 0.000 0.985 57 E CA 1.445 57.875 56.400 0.051 0.000 0.801 57 E CB -0.081 29.646 29.700 0.045 0.000 0.750 57 E HN 0.332 nan 8.360 nan 0.000 0.452 58 A N 0.877 123.724 122.820 0.044 0.000 1.969 58 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 58 A C 2.160 179.767 177.584 0.037 0.000 1.169 58 A CA 1.596 53.656 52.037 0.038 0.000 0.635 58 A CB -0.594 18.430 19.000 0.040 0.000 0.810 58 A HN 0.336 nan 8.150 nan 0.000 0.445 59 Q N 0.439 120.265 119.800 0.044 0.000 2.079 59 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 59 Q C 2.054 178.076 176.000 0.036 0.000 0.974 59 Q CA 2.066 57.894 55.803 0.041 0.000 0.840 59 Q CB -0.271 28.497 28.738 0.048 0.000 0.898 59 Q HN 0.726 nan 8.270 nan 0.000 0.430 60 K N 0.386 120.809 120.400 0.038 0.000 2.057 60 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 60 K C 2.094 178.710 176.600 0.026 0.000 1.050 60 K CA 1.199 57.505 56.287 0.032 0.000 0.935 60 K CB 0.089 32.609 32.500 0.032 0.000 0.715 60 K HN 0.083 nan 8.250 nan 0.000 0.439 61 K N 0.006 120.422 120.400 0.026 0.000 2.097 61 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 61 K C 2.108 178.720 176.600 0.020 0.000 1.049 61 K CA 1.194 57.493 56.287 0.021 0.000 0.933 61 K CB -0.081 32.432 32.500 0.021 0.000 0.717 61 K HN 0.188 nan 8.250 nan 0.000 0.442 62 A N 1.457 124.290 122.820 0.022 0.000 1.897 62 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 62 A C 2.368 179.963 177.584 0.019 0.000 1.181 62 A CA 1.580 53.629 52.037 0.020 0.000 0.620 62 A CB -0.583 18.430 19.000 0.023 0.000 0.821 62 A HN 0.303 nan 8.150 nan 0.000 0.443 63 A N 0.019 122.852 122.820 0.021 0.000 1.933 63 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 63 A C 1.842 179.436 177.584 0.016 0.000 1.175 63 A CA 1.601 53.649 52.037 0.019 0.000 0.628 63 A CB -0.479 18.534 19.000 0.021 0.000 0.814 63 A HN 0.636 nan 8.150 nan 0.000 0.444 64 E N -0.615 119.595 120.200 0.016 0.000 2.358 64 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 64 E C 1.563 178.170 176.600 0.012 0.000 1.010 64 E CA 0.544 56.953 56.400 0.014 0.000 0.856 64 E CB -0.079 29.629 29.700 0.013 0.000 0.795 64 E HN 0.595 nan 8.360 nan 0.000 0.504 65 A N 0.550 123.377 122.820 0.013 0.000 2.387 65 A HA 0.087 4.407 4.320 -0.000 0.000 0.234 65 A C 0.783 178.374 177.584 0.011 0.000 1.253 65 A CA 0.193 52.237 52.037 0.012 0.000 0.894 65 A CB -0.083 18.924 19.000 0.012 0.000 0.963 65 A HN 0.105 nan 8.150 nan 0.000 0.508 66 T N 0.302 114.863 114.554 0.012 0.000 4.146 66 T HA -0.156 4.194 4.350 -0.000 0.000 0.336 66 T C -0.155 174.552 174.700 0.012 0.000 0.762 66 T CA 1.091 63.198 62.100 0.011 0.000 1.914 66 T CB -1.759 67.114 68.868 0.010 0.000 1.897 66 T HN 0.649 nan 8.240 nan 0.000 0.862 67 D N 1.080 121.488 120.400 0.013 0.000 2.494 67 D HA 0.394 5.034 4.640 -0.000 0.000 0.217 67 D C 1.285 177.594 176.300 0.015 0.000 1.153 67 D CA -0.335 53.673 54.000 0.013 0.000 0.954 67 D CB 0.831 41.639 40.800 0.014 0.000 1.034 67 D HN 0.184 nan 8.370 nan 0.000 0.518 68 V N 5.034 124.956 119.914 0.013 0.000 2.343 68 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 68 V C -0.727 175.376 176.094 0.015 0.000 1.051 68 V CA 1.255 63.564 62.300 0.014 0.000 1.036 68 V CB -1.175 30.655 31.823 0.012 0.000 0.654 68 V HN 0.444 nan 8.190 nan 0.000 0.451 69 P HA -0.168 nan 4.420 nan 0.000 0.215 69 P C 1.691 179.001 177.300 0.016 0.000 1.157 69 P CA 1.366 64.475 63.100 0.014 0.000 0.868 69 P CB -0.009 31.698 31.700 0.012 0.000 0.788 70 K N -0.096 120.315 120.400 0.017 0.000 2.097 70 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 70 K C 1.965 178.579 176.600 0.023 0.000 1.050 70 K CA 1.291 57.590 56.287 0.020 0.000 0.938 70 K CB -1.221 31.290 32.500 0.019 0.000 0.718 70 K HN 0.038 nan 8.250 nan 0.000 0.442 71 L N -0.314 120.923 121.223 0.022 0.000 2.046 71 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 71 L C 2.190 179.076 176.870 0.027 0.000 1.077 71 L CA 0.963 55.818 54.840 0.025 0.000 0.747 71 L CB -0.358 41.715 42.059 0.023 0.000 0.896 71 L HN -0.004 nan 8.230 nan 0.000 0.432 72 V N -0.370 119.558 119.914 0.024 0.000 2.358 72 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 72 V C 2.671 178.781 176.094 0.027 0.000 1.047 72 V CA 1.839 64.153 62.300 0.024 0.000 1.035 72 V CB -0.482 31.353 31.823 0.020 0.000 0.658 72 V HN 0.631 nan 8.190 nan 0.000 0.452 73 S N -0.033 115.682 115.700 0.025 0.000 2.359 73 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 73 S C 1.992 176.612 174.600 0.034 0.000 1.035 73 S CA 1.737 59.953 58.200 0.026 0.000 1.018 73 S CB -0.766 62.447 63.200 0.023 0.000 0.876 73 S HN 0.352 nan 8.310 nan 0.000 0.448 74 V N 1.272 121.209 119.914 0.038 0.000 3.305 74 V HA -0.016 4.104 4.120 -0.000 0.000 0.269 74 V C 2.480 178.608 176.094 0.057 0.000 1.157 74 V CA 1.526 63.855 62.300 0.048 0.000 1.157 74 V CB -0.763 31.088 31.823 0.048 0.000 0.772 74 V HN 0.402 nan 8.190 nan 0.000 0.498 75 Q N 0.187 120.016 119.800 0.050 0.000 2.170 75 Q HA -0.228 4.112 4.340 -0.000 0.000 0.203 75 Q C 2.117 178.158 176.000 0.068 0.000 0.976 75 Q CA 2.108 57.942 55.803 0.053 0.000 0.858 75 Q CB -0.358 28.405 28.738 0.042 0.000 0.907 75 Q HN 0.758 nan 8.270 nan 0.000 0.433 76 Q N -0.670 119.172 119.800 0.069 0.000 2.119 76 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 76 Q C 1.687 177.770 176.000 0.138 0.000 0.972 76 Q CA 1.688 57.544 55.803 0.088 0.000 0.847 76 Q CB -0.472 28.300 28.738 0.056 0.000 0.903 76 Q HN 0.356 nan 8.270 nan 0.000 0.433 77 A N -0.040 122.857 122.820 0.128 0.000 1.929 77 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 77 A C 2.077 179.772 177.584 0.184 0.000 1.176 77 A CA 1.209 53.354 52.037 0.180 0.000 0.628 77 A CB -0.550 18.529 19.000 0.132 0.000 0.816 77 A HN 0.455 nan 8.150 nan 0.000 0.444 78 I N -0.605 120.038 120.570 0.122 0.000 2.286 78 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 78 I C 2.509 178.676 176.117 0.083 0.000 1.104 78 I CA 1.714 63.066 61.300 0.086 0.000 1.397 78 I CB -0.238 37.798 38.000 0.061 0.000 1.072 78 I HN 0.381 nan 8.210 nan 0.000 0.417 79 K N 1.045 121.509 120.400 0.106 0.000 2.026 79 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 79 K C 2.277 178.964 176.600 0.145 0.000 1.048 79 K CA 1.697 58.044 56.287 0.101 0.000 0.929 79 K CB -0.241 32.326 32.500 0.111 0.000 0.713 79 K HN 0.102 nan 8.250 nan 0.000 0.439 80 F N 1.955 121.939 119.950 0.057 0.000 2.084 80 F HA -0.124 4.403 4.527 -0.000 0.000 0.296 80 F C 1.538 177.369 175.800 0.052 0.000 1.111 80 F CA 2.117 60.166 58.000 0.082 0.000 1.224 80 F CB -0.449 38.640 39.000 0.148 0.000 0.991 80 F HN 0.158 nan 8.300 nan 0.000 0.471 81 N N -0.337 118.439 118.700 0.127 0.000 2.171 81 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 81 N C 2.061 177.552 175.510 -0.032 0.000 1.021 81 N CA 1.099 54.185 53.050 0.059 0.000 0.854 81 N CB -0.737 37.867 38.487 0.195 0.000 0.994 81 N HN 0.403 nan 8.380 nan 0.000 0.426 82 G N 0.034 108.818 108.800 -0.027 0.000 2.408 82 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 82 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 82 G C 1.534 176.367 174.900 -0.112 0.000 1.150 82 G CA 0.832 45.893 45.100 -0.065 0.000 0.776 82 G HN 0.389 nan 8.290 nan 0.000 0.542 83 G N 0.743 109.455 108.800 -0.147 0.000 2.408 83 G HA2 0.095 4.055 3.960 -0.000 0.000 0.217 83 G HA3 0.095 4.055 3.960 -0.000 0.000 0.217 83 G C 1.748 176.446 174.900 -0.337 0.000 1.150 83 G CA 1.286 46.257 45.100 -0.215 0.000 0.776 83 G HN 0.545 nan 8.290 nan 0.000 0.542 84 G N -0.491 108.016 108.800 -0.489 0.000 2.418 84 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 84 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 84 G C 1.520 176.279 174.900 -0.236 0.000 1.158 84 G CA 1.184 45.835 45.100 -0.747 0.000 0.771 84 G HN 0.602 nan 8.290 nan 0.000 0.545 85 H N 0.151 119.115 119.070 -0.175 0.000 2.321 85 H HA 0.009 4.565 4.556 0.000 0.000 0.300 85 H C 2.634 177.941 175.328 -0.035 0.000 1.087 85 H CA 1.050 57.123 56.048 0.040 0.000 1.319 85 H CB 0.022 29.802 29.762 0.031 0.000 1.379 85 H HN 0.339 nan 8.280 nan 0.000 0.501 86 I N 1.026 121.483 120.570 -0.190 0.000 2.127 86 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 86 I C 2.236 178.167 176.117 -0.310 0.000 1.075 86 I CA 1.206 62.334 61.300 -0.287 0.000 1.334 86 I CB -0.363 37.471 38.000 -0.276 0.000 1.040 86 I HN 0.361 nan 8.210 nan 0.000 0.405 87 N N 0.332 118.774 118.700 -0.430 0.000 2.043 87 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 87 N C 1.858 176.950 175.510 -0.697 0.000 1.037 87 N CA 1.721 54.348 53.050 -0.706 0.000 0.851 87 N CB -0.764 36.940 38.487 -1.305 0.000 1.027 87 N HN 0.462 nan 8.380 nan 0.000 0.422 88 H N 0.031 118.774 119.070 -0.545 0.000 2.389 88 H HA 0.118 4.674 4.556 -0.000 0.000 0.299 88 H C 2.174 177.073 175.328 -0.715 0.000 1.081 88 H CA 1.493 57.128 56.048 -0.689 0.000 1.345 88 H CB -0.068 29.119 29.762 -0.958 0.000 1.393 88 H HN 0.125 nan 8.280 nan 0.000 0.520 89 S N 0.193 115.786 115.700 -0.178 0.000 2.368 89 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 89 S C 2.160 176.772 174.600 0.020 0.000 1.030 89 S CA 0.993 59.263 58.200 0.117 0.000 0.999 89 S CB -0.247 63.015 63.200 0.103 0.000 0.844 89 S HN 0.272 nan 8.310 nan 0.000 0.459 90 L N -0.129 121.065 121.223 -0.049 0.000 2.093 90 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 90 L C 2.243 179.177 176.870 0.106 0.000 1.085 90 L CA 1.029 55.895 54.840 0.043 0.000 0.755 90 L CB -0.456 41.644 42.059 0.070 0.000 0.904 90 L HN 0.244 nan 8.230 nan 0.000 0.435 91 F N 0.156 119.982 119.950 -0.207 0.000 2.075 91 F HA -0.209 4.317 4.527 -0.000 0.000 0.297 91 F C 2.099 177.871 175.800 -0.047 0.000 1.113 91 F CA 1.260 59.146 58.000 -0.191 0.000 1.218 91 F CB -0.703 38.072 39.000 -0.375 0.000 0.984 91 F HN 0.013 nan 8.300 nan 0.000 0.472 92 W N 0.694 122.055 121.300 0.102 0.000 2.342 92 W HA -0.179 4.481 4.660 0.000 0.000 0.297 92 W C 2.354 178.883 176.519 0.018 0.000 1.213 92 W CA 0.917 58.258 57.345 -0.007 0.000 1.251 92 W CB -0.578 28.877 29.460 -0.009 0.000 1.136 92 W HN -0.105 nan 8.180 nan 0.000 0.526 93 K N 0.378 120.913 120.400 0.225 0.000 2.288 93 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 93 K C 0.991 177.646 176.600 0.092 0.000 1.048 93 K CA 1.338 57.713 56.287 0.148 0.000 0.956 93 K CB -0.470 32.102 32.500 0.119 0.000 0.746 93 K HN 0.242 nan 8.250 nan 0.000 0.461 94 N N 0.489 119.218 118.700 0.048 0.000 2.327 94 N HA 0.084 4.824 4.740 -0.000 0.000 0.231 94 N C -0.424 174.984 175.510 -0.171 0.000 1.130 94 N CA -0.023 53.006 53.050 -0.034 0.000 0.845 94 N CB 0.120 38.636 38.487 0.048 0.000 1.073 94 N HN -0.028 nan 8.380 nan 0.000 0.496 95 L N -0.472 120.687 121.223 -0.107 0.000 2.354 95 L HA 0.933 5.273 4.340 -0.000 0.000 0.264 95 L C -0.764 176.037 176.870 -0.114 0.000 1.008 95 L CA -1.246 53.479 54.840 -0.191 0.000 0.819 95 L CB 2.123 44.041 42.059 -0.234 0.000 1.339 95 L HN 0.193 nan 8.230 nan 0.000 0.420 96 A N 2.152 124.816 122.820 -0.259 0.000 2.590 96 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 96 A C -3.002 174.439 177.584 -0.240 0.000 1.050 96 A CA -1.003 50.886 52.037 -0.246 0.000 0.697 96 A CB 1.481 20.444 19.000 -0.061 0.000 1.277 96 A HN 0.331 nan 8.150 nan 0.000 0.411 97 P HA 0.179 nan 4.420 nan 0.000 0.269 97 P C 0.623 177.903 177.300 -0.035 0.000 1.215 97 P CA 0.053 63.087 63.100 -0.110 0.000 0.780 97 P CB 0.533 32.187 31.700 -0.076 0.000 0.898 98 E N 2.116 122.326 120.200 0.015 0.000 2.130 98 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 98 E C 1.534 178.151 176.600 0.028 0.000 0.998 98 E CA 1.460 57.880 56.400 0.033 0.000 0.806 98 E CB -0.203 29.541 29.700 0.072 0.000 0.738 98 E HN 0.598 nan 8.360 nan 0.000 0.459 99 K N 0.265 120.680 120.400 0.025 0.000 2.288 99 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 99 K C 1.513 178.127 176.600 0.022 0.000 1.048 99 K CA 1.023 57.325 56.287 0.024 0.000 0.956 99 K CB 0.179 32.694 32.500 0.024 0.000 0.746 99 K HN -0.174 nan 8.250 nan 0.000 0.461 100 S N 0.432 116.143 115.700 0.017 0.000 2.622 100 S HA 0.239 4.709 4.470 -0.000 0.000 0.236 100 S C 0.758 175.373 174.600 0.025 0.000 0.956 100 S CA 0.129 58.344 58.200 0.025 0.000 0.971 100 S CB 0.599 63.819 63.200 0.034 0.000 0.782 100 S HN 0.714 nan 8.310 nan 0.000 0.468 101 G N 1.149 109.964 108.800 0.026 0.000 2.176 101 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 101 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 101 G C 0.332 175.258 174.900 0.043 0.000 0.986 101 G CA -0.457 44.666 45.100 0.039 0.000 0.643 101 G HN 0.785 nan 8.290 nan 0.000 0.522 102 G N -0.513 108.291 108.800 0.007 0.000 2.313 102 G HA2 0.513 4.473 3.960 -0.000 0.000 0.250 102 G HA3 0.513 4.473 3.960 -0.000 0.000 0.250 102 G C 1.530 176.456 174.900 0.044 0.000 1.281 102 G CA 1.568 46.654 45.100 -0.023 0.000 0.917 102 G HN 1.878 nan 8.290 nan 0.000 0.501 103 G N 2.013 110.883 108.800 0.117 0.000 2.184 103 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 103 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 103 G C 0.751 175.827 174.900 0.293 0.000 0.975 103 G CA 0.449 45.716 45.100 0.279 0.000 0.642 103 G HN 0.694 nan 8.290 nan 0.000 0.536 104 K N 0.686 121.234 120.400 0.248 0.000 2.278 104 K HA 0.322 4.642 4.320 -0.000 0.000 0.237 104 K C 1.549 178.124 176.600 -0.040 0.000 1.229 104 K CA -0.443 55.894 56.287 0.083 0.000 1.155 104 K CB 0.259 32.794 32.500 0.059 0.000 1.590 104 K HN 0.354 nan 8.250 nan 0.000 0.290 105 I N 1.344 121.676 120.570 -0.396 0.000 2.315 105 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 105 I C 0.963 176.693 176.117 -0.644 0.000 1.125 105 I CA 1.761 62.410 61.300 -1.086 0.000 1.392 105 I CB 0.075 37.017 38.000 -1.762 0.000 1.065 105 I HN 0.335 nan 8.210 nan 0.000 0.424 106 D N 0.098 120.262 120.400 -0.394 0.000 2.378 106 D HA -0.126 4.514 4.640 -0.000 0.000 0.227 106 D C 1.654 177.858 176.300 -0.159 0.000 1.012 106 D CA 0.541 54.381 54.000 -0.267 0.000 0.905 106 D CB -0.077 40.609 40.800 -0.190 0.000 0.895 106 D HN 0.598 nan 8.370 nan 0.000 0.532 107 Q N -0.265 119.466 119.800 -0.114 0.000 2.444 107 Q HA 0.171 4.511 4.340 -0.000 0.000 0.206 107 Q C 0.312 176.303 176.000 -0.015 0.000 0.948 107 Q CA 0.055 55.839 55.803 -0.031 0.000 0.946 107 Q CB 0.647 29.400 28.738 0.026 0.000 1.027 107 Q HN 0.047 nan 8.270 nan 0.000 0.513 108 A N 0.498 123.269 122.820 -0.082 0.000 3.258 108 A HA 0.330 4.650 4.320 -0.000 0.000 0.318 108 A C -2.251 175.259 177.584 -0.122 0.000 0.990 108 A CA -1.208 50.800 52.037 -0.050 0.000 0.885 108 A CB 0.443 19.446 19.000 0.005 0.000 1.090 108 A HN -0.006 nan 8.150 nan 0.000 0.479 109 P HA -0.193 nan 4.420 nan 0.000 0.213 109 P C 1.737 179.002 177.300 -0.059 0.000 1.170 109 P CA 1.536 64.585 63.100 -0.085 0.000 0.902 109 P CB 0.196 31.869 31.700 -0.045 0.000 0.789 110 V N -0.626 119.294 119.914 0.010 0.000 2.261 110 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 110 V C 2.459 178.587 176.094 0.057 0.000 1.047 110 V CA 1.790 64.139 62.300 0.080 0.000 1.015 110 V CB -1.396 30.528 31.823 0.168 0.000 0.642 110 V HN 0.041 nan 8.190 nan 0.000 0.446 111 L N 0.401 121.625 121.223 0.002 0.000 2.012 111 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 111 L C 2.438 179.122 176.870 -0.309 0.000 1.073 111 L CA 2.226 56.894 54.840 -0.287 0.000 0.748 111 L CB -0.822 41.145 42.059 -0.153 0.000 0.891 111 L HN 0.258 nan 8.230 nan 0.000 0.431 112 K N -0.810 119.417 120.400 -0.289 0.000 2.057 112 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 112 K C 1.982 178.459 176.600 -0.205 0.000 1.049 112 K CA 1.289 57.363 56.287 -0.355 0.000 0.931 112 K CB -0.226 32.001 32.500 -0.455 0.000 0.714 112 K HN 0.477 nan 8.250 nan 0.000 0.440 113 A N 1.066 123.806 122.820 -0.134 0.000 1.902 113 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 113 A C 2.310 179.868 177.584 -0.042 0.000 1.181 113 A CA 1.908 53.905 52.037 -0.067 0.000 0.623 113 A CB -0.752 18.230 19.000 -0.030 0.000 0.818 113 A HN 0.474 nan 8.150 nan 0.000 0.443 114 A N -0.193 122.591 122.820 -0.059 0.000 1.933 114 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 114 A C 2.119 179.695 177.584 -0.014 0.000 1.175 114 A CA 1.499 53.513 52.037 -0.039 0.000 0.628 114 A CB -0.569 18.364 19.000 -0.111 0.000 0.814 114 A HN 0.507 nan 8.150 nan 0.000 0.444 115 I N -0.403 120.142 120.570 -0.043 0.000 2.202 115 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 115 I C 2.460 178.723 176.117 0.243 0.000 1.091 115 I CA 1.572 62.950 61.300 0.131 0.000 1.368 115 I CB -0.459 37.435 38.000 -0.176 0.000 1.058 115 I HN 0.433 nan 8.210 nan 0.000 0.410 116 E N 0.279 120.538 120.200 0.097 0.000 2.110 116 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 116 E C 2.122 178.773 176.600 0.085 0.000 0.988 116 E CA 0.832 57.296 56.400 0.106 0.000 0.804 116 E CB -0.198 29.523 29.700 0.034 0.000 0.745 116 E HN 0.414 nan 8.360 nan 0.000 0.458 117 Q N 1.096 120.921 119.800 0.041 0.000 2.224 117 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 117 Q C 1.997 177.977 176.000 -0.033 0.000 0.970 117 Q CA 1.267 57.074 55.803 0.006 0.000 0.865 117 Q CB 0.123 28.860 28.738 -0.002 0.000 0.922 117 Q HN 0.034 nan 8.270 nan 0.000 0.445 118 R N -1.049 119.420 120.500 -0.051 0.000 2.075 118 R HA -0.017 4.323 4.340 -0.000 0.000 0.220 118 R C 1.513 177.588 176.300 -0.374 0.000 1.118 118 R CA 1.234 57.151 56.100 -0.305 0.000 0.986 118 R CB -0.216 29.727 30.300 -0.595 0.000 0.884 118 R HN 0.260 nan 8.270 nan 0.000 0.439 119 W N -0.398 120.951 121.300 0.082 0.000 3.220 119 W HA 0.356 5.016 4.660 0.000 0.000 0.328 119 W C 0.685 177.240 176.519 0.060 0.000 1.205 119 W CA 0.508 57.913 57.345 0.099 0.000 1.773 119 W CB 0.802 30.373 29.460 0.184 0.000 1.086 119 W HN 0.515 nan 8.180 nan 0.000 0.622 120 G N 0.995 109.906 108.800 0.185 0.000 2.579 120 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.222 120 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.222 120 G C 0.304 175.275 174.900 0.119 0.000 1.201 120 G CA 0.644 45.815 45.100 0.117 0.000 0.710 120 G HN 0.356 nan 8.290 nan 0.000 0.516 121 S N -1.117 114.683 115.700 0.167 0.000 2.596 121 S HA 0.658 5.128 4.470 -0.000 0.000 0.270 121 S C 0.364 175.068 174.600 0.174 0.000 1.155 121 S CA 0.379 58.657 58.200 0.129 0.000 0.827 121 S CB 1.410 64.651 63.200 0.068 0.000 1.130 121 S HN 1.345 nan 8.310 nan 0.000 0.467 122 F N 1.614 121.538 119.950 -0.043 0.000 2.171 122 F HA 0.023 4.550 4.527 -0.000 0.000 0.300 122 F C 1.738 177.478 175.800 -0.101 0.000 1.090 122 F CA 1.891 59.828 58.000 -0.106 0.000 1.293 122 F CB -0.519 38.344 39.000 -0.228 0.000 1.013 122 F HN 0.764 nan 8.300 nan 0.000 0.486 123 D N 0.286 120.520 120.400 -0.277 0.000 2.144 123 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 123 D C 2.097 178.206 176.300 -0.317 0.000 0.978 123 D CA 1.097 54.842 54.000 -0.425 0.000 0.833 123 D CB -0.046 40.611 40.800 -0.237 0.000 0.961 123 D HN 0.395 nan 8.370 nan 0.000 0.470 124 K N 0.211 120.536 120.400 -0.125 0.000 2.148 124 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 124 K C 2.051 178.571 176.600 -0.133 0.000 1.050 124 K CA 0.503 56.756 56.287 -0.057 0.000 0.942 124 K CB -0.224 32.331 32.500 0.092 0.000 0.724 124 K HN 0.127 nan 8.250 nan 0.000 0.446 125 F N 2.635 122.396 119.950 -0.314 0.000 2.102 125 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 125 F C 1.857 177.316 175.800 -0.568 0.000 1.105 125 F CA 1.526 59.138 58.000 -0.648 0.000 1.239 125 F CB -0.042 38.608 39.000 -0.584 0.000 0.991 125 F HN -0.184 nan 8.300 nan 0.000 0.474 126 K N 0.135 119.991 120.400 -0.907 0.000 2.063 126 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 126 K C 1.808 178.072 176.600 -0.560 0.000 1.048 126 K CA 1.742 57.346 56.287 -1.138 0.000 0.928 126 K CB -0.414 31.152 32.500 -1.558 0.000 0.713 126 K HN 0.323 nan 8.250 nan 0.000 0.442 127 D N 0.523 120.673 120.400 -0.416 0.000 2.117 127 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 127 D C 1.836 178.034 176.300 -0.170 0.000 0.987 127 D CA 1.264 55.133 54.000 -0.218 0.000 0.829 127 D CB -0.121 40.584 40.800 -0.159 0.000 0.961 127 D HN 0.205 nan 8.370 nan 0.000 0.460 128 A N 0.202 122.884 122.820 -0.230 0.000 1.930 128 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 128 A C 2.059 179.534 177.584 -0.181 0.000 1.175 128 A CA 0.774 52.715 52.037 -0.159 0.000 0.627 128 A CB -0.830 18.098 19.000 -0.120 0.000 0.815 128 A HN 0.192 nan 8.150 nan 0.000 0.443 129 F N 1.284 120.954 119.950 -0.467 0.000 2.113 129 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 129 F C 2.127 177.857 175.800 -0.118 0.000 1.103 129 F CA 1.775 59.582 58.000 -0.321 0.000 1.248 129 F CB -0.141 38.644 39.000 -0.358 0.000 0.999 129 F HN 0.207 nan 8.300 nan 0.000 0.475 130 N N -0.233 118.539 118.700 0.121 0.000 2.104 130 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 130 N C 1.807 177.266 175.510 -0.085 0.000 1.024 130 N CA 2.062 55.142 53.050 0.050 0.000 0.853 130 N CB -1.013 37.522 38.487 0.081 0.000 1.008 130 N HN 0.270 nan 8.380 nan 0.000 0.424 131 T N 0.582 115.081 114.554 -0.092 0.000 2.746 131 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 131 T C 1.923 176.545 174.700 -0.129 0.000 1.039 131 T CA 1.625 63.669 62.100 -0.092 0.000 1.142 131 T CB -0.496 68.333 68.868 -0.065 0.000 0.866 131 T HN 0.322 nan 8.240 nan 0.000 0.444 132 T N 2.534 116.973 114.554 -0.192 0.000 2.708 132 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 132 T C 2.004 176.549 174.700 -0.259 0.000 1.037 132 T CA 0.889 62.852 62.100 -0.228 0.000 1.146 132 T CB -0.498 68.170 68.868 -0.333 0.000 0.865 132 T HN 0.248 nan 8.240 nan 0.000 0.435 133 L N 0.212 121.228 121.223 -0.345 0.000 2.012 133 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 133 L C 2.362 179.122 176.870 -0.183 0.000 1.073 133 L CA 1.010 55.673 54.840 -0.295 0.000 0.748 133 L CB -0.609 41.270 42.059 -0.299 0.000 0.891 133 L HN 0.213 nan 8.230 nan 0.000 0.431 134 L N -0.070 121.063 121.223 -0.151 0.000 2.275 134 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 134 L C 2.418 179.240 176.870 -0.081 0.000 1.119 134 L CA 1.628 56.403 54.840 -0.107 0.000 0.790 134 L CB -1.189 40.817 42.059 -0.089 0.000 0.919 134 L HN 0.192 nan 8.230 nan 0.000 0.443 135 G N -1.214 107.534 108.800 -0.087 0.000 2.712 135 G HA2 0.025 3.985 3.960 -0.000 0.000 0.212 135 G HA3 0.025 3.985 3.960 -0.000 0.000 0.212 135 G C 0.901 175.769 174.900 -0.053 0.000 1.142 135 G CA -0.330 44.733 45.100 -0.063 0.000 0.789 135 G HN 0.237 nan 8.290 nan 0.000 0.535 136 I N 1.203 121.735 120.570 -0.064 0.000 2.683 136 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 136 I C 0.125 176.229 176.117 -0.022 0.000 1.175 136 I CA 0.416 61.693 61.300 -0.037 0.000 1.429 136 I CB 0.700 38.669 38.000 -0.052 0.000 1.371 136 I HN 0.151 nan 8.210 nan 0.000 0.569 137 Q N 4.972 124.775 119.800 0.004 0.000 2.314 137 Q HA 0.522 4.862 4.340 -0.000 0.000 0.259 137 Q C 0.522 176.555 176.000 0.055 0.000 0.951 137 Q CA -0.148 55.660 55.803 0.007 0.000 0.909 137 Q CB 1.887 30.619 28.738 -0.010 0.000 1.236 137 Q HN 0.925 nan 8.270 nan 0.000 0.444 138 G N 1.967 110.756 108.800 -0.018 0.000 2.593 138 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 138 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 138 G C -0.548 174.184 174.900 -0.279 0.000 1.312 138 G CA -0.606 44.436 45.100 -0.097 0.000 0.896 138 G HN 0.543 nan 8.290 nan 0.000 0.574 139 S N 0.655 116.004 115.700 -0.586 0.000 2.545 139 S HA 0.683 5.153 4.470 -0.000 0.000 0.275 139 S C 0.743 174.955 174.600 -0.647 0.000 1.299 139 S CA 0.711 58.276 58.200 -1.058 0.000 1.048 139 S CB 1.065 63.013 63.200 -2.087 0.000 0.938 139 S HN 2.040 nan 8.310 nan 0.000 0.496 140 G N 1.218 109.806 108.800 -0.353 0.000 2.488 140 G HA2 0.554 4.514 3.960 -0.000 0.000 0.301 140 G HA3 0.554 4.514 3.960 -0.000 0.000 0.301 140 G C -2.496 172.450 174.900 0.076 0.000 1.339 140 G CA -0.859 44.292 45.100 0.084 0.000 0.803 140 G HN 0.556 nan 8.290 nan 0.000 0.482 141 W N -0.839 120.449 121.300 -0.019 0.000 2.950 141 W HA 0.657 5.317 4.660 0.000 0.000 0.340 141 W C 0.269 176.534 176.519 -0.424 0.000 1.139 141 W CA -0.371 56.795 57.345 -0.298 0.000 1.188 141 W CB 2.589 31.807 29.460 -0.404 0.000 1.426 141 W HN 0.845 nan 8.180 nan 0.000 0.531 142 G N 1.070 109.635 108.800 -0.393 0.000 2.372 142 G HA2 0.639 4.599 3.960 -0.000 0.000 0.323 142 G HA3 0.639 4.599 3.960 -0.000 0.000 0.323 142 G C -2.090 172.527 174.900 -0.472 0.000 1.152 142 G CA -0.482 44.355 45.100 -0.437 0.000 0.906 142 G HN 0.435 nan 8.290 nan 0.000 0.460 143 W N 1.167 122.480 121.300 0.023 0.000 2.936 143 W HA 0.550 5.211 4.660 0.000 0.000 0.338 143 W C -0.822 175.785 176.519 0.146 0.000 1.121 143 W CA -1.012 56.372 57.345 0.065 0.000 1.209 143 W CB 2.392 31.864 29.460 0.020 0.000 1.420 143 W HN 0.449 nan 8.180 nan 0.000 0.516 144 L N 4.752 126.103 121.223 0.214 0.000 2.305 144 L HA 0.816 5.156 4.340 -0.000 0.000 0.284 144 L C -0.538 176.484 176.870 0.253 0.000 1.013 144 L CA -0.866 54.119 54.840 0.241 0.000 0.819 144 L CB 0.631 42.706 42.059 0.028 0.000 1.227 144 L HN 0.342 nan 8.230 nan 0.000 0.417 145 V N 1.637 121.717 119.914 0.278 0.000 3.126 145 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 145 V C -0.520 175.717 176.094 0.238 0.000 1.138 145 V CA -0.308 62.118 62.300 0.211 0.000 1.034 145 V CB 1.840 33.736 31.823 0.121 0.000 1.075 145 V HN 0.882 nan 8.190 nan 0.000 0.442 146 T N 0.035 114.714 114.554 0.207 0.000 2.909 146 T HA 0.451 4.801 4.350 -0.000 0.000 0.299 146 T C 0.068 174.840 174.700 0.119 0.000 1.073 146 T CA 0.328 62.564 62.100 0.226 0.000 0.999 146 T CB 1.729 70.815 68.868 0.363 0.000 1.098 146 T HN 1.077 nan 8.240 nan 0.000 0.477 147 D N 1.588 122.044 120.400 0.093 0.000 2.347 147 D HA 0.339 4.979 4.640 -0.000 0.000 0.215 147 D C 0.954 177.263 176.300 0.015 0.000 0.976 147 D CA 0.576 54.602 54.000 0.044 0.000 0.884 147 D CB 0.066 40.889 40.800 0.038 0.000 0.915 147 D HN 0.803 nan 8.370 nan 0.000 0.526 148 G N -0.812 107.991 108.800 0.004 0.000 2.430 148 G HA2 0.365 4.325 3.960 -0.000 0.000 0.300 148 G HA3 0.365 4.325 3.960 -0.000 0.000 0.300 148 G C -3.122 171.714 174.900 -0.106 0.000 1.330 148 G CA -1.107 43.970 45.100 -0.038 0.000 0.813 148 G HN -0.110 nan 8.290 nan 0.000 0.487 149 P HA 0.105 nan 4.420 nan 0.000 0.260 149 P C -0.152 176.954 177.300 -0.323 0.000 1.185 149 P CA 0.686 63.660 63.100 -0.211 0.000 0.763 149 P CB 0.421 32.045 31.700 -0.127 0.000 0.776 150 K N 0.893 120.874 120.400 -0.698 0.000 3.016 150 K HA -0.174 4.146 4.320 -0.000 0.000 0.262 150 K C 1.056 177.455 176.600 -0.335 0.000 1.043 150 K CA 0.735 56.523 56.287 -0.832 0.000 0.761 150 K CB -1.856 30.457 32.500 -0.311 0.000 1.230 150 K HN 0.751 nan 8.250 nan 0.000 0.485 151 G N 0.708 109.363 108.800 -0.241 0.000 2.531 151 G HA2 0.270 4.230 3.960 -0.000 0.000 0.253 151 G HA3 0.270 4.230 3.960 -0.000 0.000 0.253 151 G C -0.262 174.764 174.900 0.210 0.000 1.439 151 G CA -0.673 44.443 45.100 0.027 0.000 1.056 151 G HN -0.040 nan 8.290 nan 0.000 0.555 152 K N 0.199 120.688 120.400 0.147 0.000 2.298 152 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 152 K C -0.020 176.697 176.600 0.194 0.000 1.032 152 K CA -0.037 56.334 56.287 0.141 0.000 0.958 152 K CB 1.290 33.832 32.500 0.070 0.000 0.978 152 K HN 0.216 nan 8.250 nan 0.000 0.472 153 L N 2.252 123.585 121.223 0.184 0.000 2.357 153 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 153 L C 0.186 177.220 176.870 0.274 0.000 1.080 153 L CA -0.137 54.859 54.840 0.260 0.000 0.803 153 L CB 0.852 43.092 42.059 0.302 0.000 1.174 153 L HN 0.484 nan 8.230 nan 0.000 0.443 154 D N 2.186 122.823 120.400 0.395 0.000 2.717 154 D HA 0.429 5.069 4.640 -0.000 0.000 0.223 154 D C -0.951 175.633 176.300 0.473 0.000 1.240 154 D CA -0.334 53.907 54.000 0.402 0.000 0.801 154 D CB 2.772 43.710 40.800 0.231 0.000 1.556 154 D HN 0.216 nan 8.370 nan 0.000 0.462 155 I N 1.610 122.479 120.570 0.498 0.000 2.336 155 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 155 I C 0.685 176.943 176.117 0.234 0.000 0.991 155 I CA -0.034 61.501 61.300 0.392 0.000 1.227 155 I CB 1.632 39.840 38.000 0.348 0.000 1.366 155 I HN 0.365 nan 8.210 nan 0.000 0.466 156 T N 1.170 115.849 114.554 0.208 0.000 2.804 156 T HA 0.788 5.138 4.350 -0.000 0.000 0.290 156 T C -0.382 174.426 174.700 0.181 0.000 1.099 156 T CA -0.710 61.491 62.100 0.169 0.000 1.011 156 T CB 2.120 71.094 68.868 0.176 0.000 1.291 156 T HN 0.597 nan 8.240 nan 0.000 0.523 157 T N -1.309 113.358 114.554 0.188 0.000 2.883 157 T HA 0.793 5.143 4.350 -0.000 0.000 0.301 157 T C -0.604 174.273 174.700 0.295 0.000 1.158 157 T CA -0.634 61.601 62.100 0.225 0.000 1.007 157 T CB 1.543 70.461 68.868 0.083 0.000 1.186 157 T HN 1.249 nan 8.240 nan 0.000 0.499 158 T N -0.724 114.068 114.554 0.396 0.000 2.900 158 T HA 0.610 4.960 4.350 -0.000 0.000 0.295 158 T C -0.929 174.000 174.700 0.383 0.000 1.044 158 T CA -0.735 61.576 62.100 0.352 0.000 0.995 158 T CB 1.422 70.509 68.868 0.366 0.000 1.072 158 T HN 0.895 nan 8.240 nan 0.000 0.473 159 H N 1.199 120.391 119.070 0.203 0.000 2.481 159 H HA 0.425 4.981 4.556 -0.000 0.000 0.339 159 H C 0.639 176.139 175.328 0.286 0.000 1.131 159 H CA 0.767 56.924 56.048 0.182 0.000 1.301 159 H CB 0.467 30.292 29.762 0.105 0.000 1.476 159 H HN 0.897 nan 8.280 nan 0.000 0.529 160 D N 1.478 121.804 120.400 -0.123 0.000 3.927 160 D HA -0.270 4.370 4.640 -0.000 0.000 0.142 160 D C 0.354 177.092 176.300 0.730 0.000 0.830 160 D CA 1.335 55.511 54.000 0.292 0.000 1.091 160 D CB -0.386 40.587 40.800 0.289 0.000 0.495 160 D HN 0.621 nan 8.370 nan 0.000 0.489 161 Q N 1.182 121.281 119.800 0.497 0.000 2.172 161 Q HA 0.155 4.495 4.340 -0.000 0.000 0.217 161 Q C -0.838 175.178 176.000 0.027 0.000 0.832 161 Q CA -0.003 55.881 55.803 0.135 0.000 1.010 161 Q CB 0.338 28.840 28.738 -0.394 0.000 1.133 161 Q HN 0.376 nan 8.270 nan 0.000 0.489 162 D N 3.506 123.993 120.400 0.145 0.000 2.493 162 D HA 0.043 4.683 4.640 -0.000 0.000 0.240 162 D C -2.012 174.255 176.300 -0.056 0.000 1.142 162 D CA -0.679 53.360 54.000 0.064 0.000 0.872 162 D CB 0.816 41.691 40.800 0.124 0.000 1.173 162 D HN 0.100 nan 8.370 nan 0.000 0.467 163 P HA 0.137 nan 4.420 nan 0.000 0.280 163 P C -0.402 176.672 177.300 -0.376 0.000 1.272 163 P CA -0.653 62.251 63.100 -0.326 0.000 0.819 163 P CB 0.992 32.514 31.700 -0.297 0.000 1.122 164 V N 1.638 121.158 119.914 -0.657 0.000 2.521 164 V HA 0.211 4.331 4.120 -0.000 0.000 0.286 164 V C 0.907 176.798 176.094 -0.338 0.000 1.034 164 V CA 0.787 62.732 62.300 -0.592 0.000 1.045 164 V CB 0.211 31.496 31.823 -0.896 0.000 0.974 164 V HN 0.813 nan 8.190 nan 0.000 0.480 165 T N 1.048 115.474 114.554 -0.213 0.000 2.906 165 T HA 0.664 5.014 4.350 -0.000 0.000 0.295 165 T C 0.715 175.359 174.700 -0.094 0.000 1.061 165 T CA -0.058 61.961 62.100 -0.136 0.000 1.000 165 T CB 1.796 70.608 68.868 -0.095 0.000 1.103 165 T HN 1.548 nan 8.240 nan 0.000 0.486 166 G N 0.163 108.921 108.800 -0.071 0.000 2.155 166 G HA2 0.259 4.219 3.960 -0.000 0.000 0.257 166 G HA3 0.259 4.219 3.960 -0.000 0.000 0.257 166 G C 0.206 175.083 174.900 -0.039 0.000 0.983 166 G CA 0.126 45.200 45.100 -0.044 0.000 0.676 166 G HN 1.826 nan 8.290 nan 0.000 0.528 167 A N -1.697 121.087 122.820 -0.061 0.000 2.586 167 A HA 1.017 5.337 4.320 -0.000 0.000 0.290 167 A C -0.337 177.206 177.584 -0.068 0.000 1.086 167 A CA 0.173 52.184 52.037 -0.042 0.000 0.665 167 A CB 0.573 19.558 19.000 -0.024 0.000 1.279 167 A HN 2.083 nan 8.150 nan 0.000 0.423 168 A N 1.329 124.133 122.820 -0.026 0.000 2.258 168 A HA 0.757 5.077 4.320 -0.000 0.000 0.316 168 A C -2.832 174.749 177.584 -0.004 0.000 1.279 168 A CA -1.655 50.365 52.037 -0.027 0.000 0.876 168 A CB 0.030 19.036 19.000 0.010 0.000 1.170 168 A HN 0.391 nan 8.150 nan 0.000 0.520 169 P HA 0.165 nan 4.420 nan 0.000 0.271 169 P C 0.692 178.074 177.300 0.137 0.000 1.226 169 P CA 0.011 63.092 63.100 -0.032 0.000 0.765 169 P CB 1.134 32.690 31.700 -0.241 0.000 0.835 170 V N 3.970 124.026 119.914 0.236 0.000 2.492 170 V HA 0.175 4.295 4.120 -0.000 0.000 0.241 170 V C 0.546 176.884 176.094 0.406 0.000 1.041 170 V CA 1.216 63.704 62.300 0.313 0.000 1.057 170 V CB -0.678 31.361 31.823 0.359 0.000 0.711 170 V HN 0.593 nan 8.190 nan 0.000 0.468 171 F N -1.459 118.655 119.950 0.274 0.000 2.688 171 F HA 0.782 5.309 4.527 0.000 0.000 0.308 171 F C -0.612 175.380 175.800 0.321 0.000 1.117 171 F CA -0.554 57.567 58.000 0.201 0.000 0.976 171 F CB 0.888 39.852 39.000 -0.059 0.000 1.291 171 F HN 0.004 nan 8.300 nan 0.000 0.439 172 G N 1.314 110.286 108.800 0.287 0.000 2.533 172 G HA2 0.662 4.622 3.960 -0.000 0.000 0.304 172 G HA3 0.662 4.622 3.960 -0.000 0.000 0.304 172 G C -2.314 172.629 174.900 0.072 0.000 1.263 172 G CA -1.278 43.650 45.100 -0.287 0.000 0.964 172 G HN 0.790 nan 8.290 nan 0.000 0.479 173 V N 1.274 121.111 119.914 -0.129 0.000 2.531 173 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 173 V C -0.886 174.839 176.094 -0.615 0.000 1.034 173 V CA -0.814 61.416 62.300 -0.118 0.000 0.865 173 V CB 1.755 33.549 31.823 -0.049 0.000 0.995 173 V HN 0.784 nan 8.190 nan 0.000 0.424 174 D N 4.937 124.579 120.400 -1.263 0.000 2.343 174 D HA 0.206 4.846 4.640 -0.000 0.000 0.255 174 D C 0.424 176.292 176.300 -0.721 0.000 1.187 174 D CA -0.108 52.767 54.000 -1.875 0.000 0.875 174 D CB 1.224 40.757 40.800 -2.111 0.000 1.136 174 D HN 0.287 nan 8.370 nan 0.000 0.469 175 M N 2.946 122.189 119.600 -0.594 0.000 2.475 175 M HA 0.117 4.597 4.480 -0.000 0.000 0.283 175 M C -0.551 175.709 176.300 -0.067 0.000 1.165 175 M CA -0.485 54.730 55.300 -0.142 0.000 0.976 175 M CB -0.541 31.974 32.600 -0.141 0.000 1.428 175 M HN 0.340 nan 8.290 nan 0.000 0.495 176 W N 1.938 122.902 121.300 -0.561 0.000 2.158 176 W HA 0.066 4.726 4.660 -0.000 0.000 0.339 176 W C 1.472 177.602 176.519 -0.648 0.000 1.294 176 W CA 0.200 57.172 57.345 -0.622 0.000 1.231 176 W CB 0.403 29.250 29.460 -1.022 0.000 1.143 176 W HN 0.309 nan 8.180 nan 0.000 0.571 177 E N 0.640 120.589 120.200 -0.418 0.000 2.160 177 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 177 E C 1.874 178.084 176.600 -0.649 0.000 0.991 177 E CA 1.653 57.635 56.400 -0.696 0.000 0.810 177 E CB -0.325 29.108 29.700 -0.446 0.000 0.742 177 E HN 0.684 nan 8.360 nan 0.000 0.466 178 H N -0.461 118.408 119.070 -0.335 0.000 2.543 178 H HA 0.156 4.712 4.556 -0.000 0.000 0.286 178 H C 1.741 176.787 175.328 -0.470 0.000 1.037 178 H CA 0.643 56.475 56.048 -0.360 0.000 1.250 178 H CB 0.034 29.496 29.762 -0.500 0.000 1.373 178 H HN 0.118 nan 8.280 nan 0.000 0.580 179 A N 0.709 123.307 122.820 -0.371 0.000 2.169 179 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 179 A C 1.326 178.773 177.584 -0.228 0.000 1.153 179 A CA 0.752 52.625 52.037 -0.274 0.000 0.756 179 A CB -0.519 18.368 19.000 -0.188 0.000 0.813 179 A HN 0.795 nan 8.150 nan 0.000 0.471 180 Y N -7.839 112.269 120.300 -0.321 0.000 2.580 180 Y HA 0.301 4.851 4.550 -0.000 0.000 0.290 180 Y C 1.447 177.352 175.900 0.008 0.000 0.981 180 Y CA -0.486 57.433 58.100 -0.301 0.000 1.120 180 Y CB -0.245 37.623 38.460 -0.987 0.000 1.415 180 Y HN -0.030 nan 8.280 nan 0.000 0.588 181 Y N 1.968 122.003 120.300 -0.442 0.000 2.114 181 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 181 Y C 2.163 178.054 175.900 -0.016 0.000 1.165 181 Y CA 2.537 60.526 58.100 -0.185 0.000 1.148 181 Y CB -0.231 38.063 38.460 -0.276 0.000 0.972 181 Y HN 0.237 nan 8.280 nan 0.000 0.504 182 L N -0.372 120.925 121.223 0.122 0.000 2.127 182 L HA -0.295 4.045 4.340 -0.000 0.000 0.211 182 L C 2.489 179.359 176.870 -0.001 0.000 1.089 182 L CA 1.986 56.872 54.840 0.077 0.000 0.757 182 L CB -0.405 41.701 42.059 0.077 0.000 0.899 182 L HN 0.373 nan 8.230 nan 0.000 0.434 183 Q N -1.444 118.348 119.800 -0.015 0.000 2.387 183 Q HA -0.076 4.264 4.340 -0.000 0.000 0.212 183 Q C 1.707 177.531 176.000 -0.293 0.000 0.925 183 Q CA 0.593 56.292 55.803 -0.174 0.000 0.901 183 Q CB 0.253 28.837 28.738 -0.256 0.000 1.020 183 Q HN 0.455 nan 8.270 nan 0.000 0.545 184 Y N 0.407 120.709 120.300 0.002 0.000 2.462 184 Y HA 0.220 4.770 4.550 0.000 0.000 0.261 184 Y C 0.947 176.767 175.900 -0.134 0.000 1.146 184 Y CA -0.029 58.069 58.100 -0.003 0.000 1.283 184 Y CB 0.453 38.966 38.460 0.088 0.000 1.090 184 Y HN 0.044 nan 8.280 nan 0.000 0.526 185 L N -0.590 120.480 121.223 -0.254 0.000 6.963 185 L HA -0.500 3.840 4.340 -0.000 0.000 0.053 185 L C 1.520 177.919 176.870 -0.785 0.000 1.740 185 L CA 1.217 55.544 54.840 -0.854 0.000 1.613 185 L CB -0.918 40.900 42.059 -0.402 0.000 2.780 185 L HN 0.363 nan 8.230 nan 0.000 1.092 186 N N 0.326 118.783 118.700 -0.405 0.000 2.515 186 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 186 N C 0.555 176.113 175.510 0.081 0.000 1.109 186 N CA 1.075 54.143 53.050 0.031 0.000 0.903 186 N CB -0.448 38.098 38.487 0.098 0.000 0.969 186 N HN 0.582 nan 8.380 nan 0.000 0.450 187 D N 2.293 122.718 120.400 0.042 0.000 2.671 187 D HA 0.012 4.652 4.640 -0.000 0.000 0.228 187 D C 1.244 177.507 176.300 -0.063 0.000 1.102 187 D CA -0.162 53.858 54.000 0.033 0.000 1.044 187 D CB 0.073 40.922 40.800 0.082 0.000 1.113 187 D HN 0.428 nan 8.370 nan 0.000 0.480 188 K N 0.246 120.532 120.400 -0.191 0.000 2.281 188 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 188 K C 1.680 178.089 176.600 -0.319 0.000 1.046 188 K CA 1.037 57.006 56.287 -0.531 0.000 0.938 188 K CB -0.066 32.130 32.500 -0.507 0.000 0.737 188 K HN 0.136 nan 8.250 nan 0.000 0.458 189 A N 1.642 124.359 122.820 -0.171 0.000 1.930 189 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 189 A C 2.202 179.717 177.584 -0.115 0.000 1.175 189 A CA 1.712 53.676 52.037 -0.121 0.000 0.627 189 A CB -0.520 18.445 19.000 -0.059 0.000 0.815 189 A HN 0.349 nan 8.150 nan 0.000 0.443 190 S N -1.686 113.967 115.700 -0.079 0.000 2.428 190 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 190 S C 1.771 176.223 174.600 -0.247 0.000 1.014 190 S CA 1.135 59.328 58.200 -0.011 0.000 0.957 190 S CB -0.468 62.851 63.200 0.199 0.000 0.784 190 S HN 0.723 nan 8.310 nan 0.000 0.499 191 Y N 2.753 122.558 120.300 -0.824 0.000 2.163 191 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 191 Y C 2.357 177.914 175.900 -0.572 0.000 1.136 191 Y CA 0.892 58.240 58.100 -1.253 0.000 1.147 191 Y CB -1.085 36.649 38.460 -1.209 0.000 0.987 191 Y HN 0.175 nan 8.280 nan 0.000 0.509 192 A N 0.729 123.179 122.820 -0.617 0.000 1.883 192 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 192 A C 2.235 179.623 177.584 -0.327 0.000 1.186 192 A CA 2.262 53.961 52.037 -0.563 0.000 0.624 192 A CB -0.702 18.126 19.000 -0.287 0.000 0.822 192 A HN 0.543 nan 8.150 nan 0.000 0.444 193 K N -0.909 119.436 120.400 -0.092 0.000 2.209 193 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 193 K C 1.894 178.568 176.600 0.122 0.000 1.048 193 K CA 0.973 57.338 56.287 0.130 0.000 0.940 193 K CB -0.279 32.275 32.500 0.089 0.000 0.729 193 K HN 0.492 nan 8.250 nan 0.000 0.451 194 G N 0.734 109.533 108.800 -0.000 0.000 2.539 194 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 194 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 194 G C 1.345 176.184 174.900 -0.101 0.000 1.141 194 G CA -0.145 45.016 45.100 0.102 0.000 0.806 194 G HN 0.199 nan 8.290 nan 0.000 0.533 195 I N -0.540 119.848 120.570 -0.303 0.000 2.756 195 I HA -0.039 4.131 4.170 -0.000 0.000 0.262 195 I C 2.038 177.887 176.117 -0.447 0.000 1.225 195 I CA 0.494 61.556 61.300 -0.398 0.000 1.472 195 I CB 0.030 37.668 38.000 -0.602 0.000 1.094 195 I HN 0.347 nan 8.210 nan 0.000 0.454 196 W N 0.826 122.000 121.300 -0.211 0.000 2.392 196 W HA -0.166 4.494 4.660 -0.000 0.000 0.279 196 W C 2.235 178.660 176.519 -0.157 0.000 1.225 196 W CA 0.440 57.701 57.345 -0.141 0.000 1.233 196 W CB -0.553 28.865 29.460 -0.070 0.000 1.122 196 W HN 0.149 nan 8.180 nan 0.000 0.561 197 N N 0.223 118.827 118.700 -0.161 0.000 2.381 197 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 197 N C 1.372 176.713 175.510 -0.281 0.000 1.025 197 N CA 1.791 54.634 53.050 -0.344 0.000 0.888 197 N CB -0.179 37.685 38.487 -1.038 0.000 0.965 197 N HN 0.220 nan 8.380 nan 0.000 0.438 198 V N -1.774 117.971 119.914 -0.281 0.000 3.176 198 V HA 0.330 4.450 4.120 -0.000 0.000 0.332 198 V C 0.426 176.354 176.094 -0.277 0.000 1.414 198 V CA -0.451 61.721 62.300 -0.214 0.000 1.133 198 V CB -0.078 31.654 31.823 -0.152 0.000 1.088 198 V HN -0.122 nan 8.190 nan 0.000 0.473 199 I N 2.974 123.333 120.570 -0.352 0.000 2.556 199 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 199 I C 0.494 176.241 176.117 -0.616 0.000 1.114 199 I CA 0.516 61.427 61.300 -0.649 0.000 1.418 199 I CB 0.552 37.888 38.000 -1.107 0.000 1.394 199 I HN 0.286 nan 8.210 nan 0.000 0.552 200 N N 6.472 124.877 118.700 -0.492 0.000 2.663 200 N HA 0.027 4.767 4.740 -0.000 0.000 0.250 200 N C 0.601 175.943 175.510 -0.279 0.000 1.129 200 N CA -0.148 52.744 53.050 -0.263 0.000 0.995 200 N CB 0.092 38.511 38.487 -0.113 0.000 1.324 200 N HN 0.435 nan 8.380 nan 0.000 0.512 201 W N 2.438 123.686 121.300 -0.088 0.000 2.425 201 W HA 0.001 4.661 4.660 -0.000 0.000 0.277 201 W C 2.120 178.613 176.519 -0.043 0.000 1.231 201 W CA 0.582 57.872 57.345 -0.093 0.000 1.248 201 W CB -0.051 29.327 29.460 -0.138 0.000 1.117 201 W HN 0.611 nan 8.180 nan 0.000 0.568 202 A N 0.575 123.494 122.820 0.164 0.000 1.902 202 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 202 A C 1.832 179.478 177.584 0.103 0.000 1.181 202 A CA 2.117 54.221 52.037 0.113 0.000 0.623 202 A CB -0.770 18.276 19.000 0.076 0.000 0.818 202 A HN 0.291 nan 8.150 nan 0.000 0.443 203 E N 0.246 120.493 120.200 0.078 0.000 2.072 203 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 203 E C 1.971 178.640 176.600 0.115 0.000 0.985 203 E CA 1.554 58.002 56.400 0.079 0.000 0.801 203 E CB -0.477 29.255 29.700 0.054 0.000 0.750 203 E HN 0.449 nan 8.360 nan 0.000 0.452 204 A N 0.600 123.495 122.820 0.125 0.000 1.902 204 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 204 A C 2.206 179.945 177.584 0.259 0.000 1.181 204 A CA 1.944 54.109 52.037 0.214 0.000 0.623 204 A CB -0.842 18.307 19.000 0.248 0.000 0.818 204 A HN 0.378 nan 8.150 nan 0.000 0.443 205 E N 0.641 120.981 120.200 0.233 0.000 2.070 205 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 205 E C 1.745 178.464 176.600 0.198 0.000 1.004 205 E CA 2.152 58.680 56.400 0.213 0.000 0.805 205 E CB -0.523 29.264 29.700 0.146 0.000 0.744 205 E HN 0.775 nan 8.360 nan 0.000 0.451 206 N N -0.647 118.141 118.700 0.146 0.000 2.084 206 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 206 N C 1.941 177.519 175.510 0.114 0.000 1.030 206 N CA 1.166 54.281 53.050 0.108 0.000 0.849 206 N CB -0.106 38.431 38.487 0.083 0.000 1.012 206 N HN 0.082 nan 8.380 nan 0.000 0.423 207 R N -0.239 120.348 120.500 0.145 0.000 2.096 207 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 207 R C 1.991 178.392 176.300 0.170 0.000 1.127 207 R CA 1.108 57.292 56.100 0.140 0.000 0.968 207 R CB -0.416 29.981 30.300 0.161 0.000 0.861 207 R HN 0.366 nan 8.270 nan 0.000 0.440 208 Y N 1.496 121.856 120.300 0.100 0.000 2.163 208 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 208 Y C 1.916 177.854 175.900 0.064 0.000 1.136 208 Y CA 1.218 59.375 58.100 0.095 0.000 1.147 208 Y CB -0.223 38.305 38.460 0.114 0.000 0.987 208 Y HN -0.086 nan 8.280 nan 0.000 0.509 209 I N -0.050 120.504 120.570 -0.027 0.000 2.226 209 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 209 I C 2.630 178.678 176.117 -0.115 0.000 1.100 209 I CA 1.233 62.455 61.300 -0.130 0.000 1.374 209 I CB -0.719 37.277 38.000 -0.007 0.000 1.057 209 I HN 0.314 nan 8.210 nan 0.000 0.413 210 A N 0.532 123.327 122.820 -0.042 0.000 1.873 210 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 210 A C 1.977 179.530 177.584 -0.051 0.000 1.186 210 A CA 1.194 53.212 52.037 -0.031 0.000 0.616 210 A CB -1.156 17.846 19.000 0.002 0.000 0.823 210 A HN 0.548 nan 8.150 nan 0.000 0.442 211 G N 0.406 109.178 108.800 -0.046 0.000 2.366 211 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.299 211 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.299 211 G C -0.634 174.250 174.900 -0.027 0.000 1.020 211 G CA 0.422 45.497 45.100 -0.042 0.000 1.026 211 G HN 0.496 nan 8.290 nan 0.000 0.512 212 D N 0.753 121.144 120.400 -0.017 0.000 2.380 212 D HA 0.223 4.863 4.640 -0.000 0.000 0.230 212 D C 0.903 177.183 176.300 -0.034 0.000 1.154 212 D CA -0.022 53.964 54.000 -0.023 0.000 0.859 212 D CB 0.807 41.595 40.800 -0.019 0.000 1.045 212 D HN 0.382 nan 8.370 nan 0.000 0.495 213 K N 1.393 121.770 120.400 -0.039 0.000 2.472 213 K HA 0.336 4.656 4.320 -0.000 0.000 0.280 213 K C 0.881 177.436 176.600 -0.075 0.000 1.028 213 K CA 0.210 56.463 56.287 -0.056 0.000 1.045 213 K CB 0.457 32.929 32.500 -0.047 0.000 0.902 213 K HN 0.692 nan 8.250 nan 0.000 0.478 214 G N 0.000 108.731 108.800 -0.115 0.000 5.446 214 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 214 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925