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 2w46_1_A DATA FIRST_RESID 8 DATA SEQUENCE SALLLQEAQA GFcRVDGTID NNHTGFTGSG FANTNNAQGA AVVWAIDATS DATA SEQUENCE SGRRTLTIRY ANGGTANRNG SLVINGGXXG NYTVSLPTTG AWTTWQTATI DATA SEQUENCE DVDLVQGNNI VQLSATTAEG LPNIDSLSVV GGTVRAGNcG 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.593 174.600 -0.012 0.000 1.055 8 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 8 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 9 A N 1.293 124.104 122.820 -0.015 0.000 2.547 9 A HA 0.557 4.877 4.320 0.001 0.000 0.233 9 A C 0.071 177.643 177.584 -0.020 0.000 1.067 9 A CA 0.068 52.092 52.037 -0.022 0.000 0.763 9 A CB 0.101 19.087 19.000 -0.024 0.000 1.007 9 A HN 1.380 nan 8.150 nan 0.000 0.506 10 L N 2.037 123.243 121.223 -0.029 0.000 2.305 10 L HA 0.628 4.968 4.340 0.001 0.000 0.284 10 L C -0.907 175.943 176.870 -0.033 0.000 1.013 10 L CA -0.545 54.281 54.840 -0.023 0.000 0.819 10 L CB 1.486 43.531 42.059 -0.023 0.000 1.227 10 L HN 0.615 nan 8.230 nan 0.000 0.417 11 L N 6.501 127.715 121.223 -0.014 0.000 2.276 11 L HA 0.538 4.878 4.340 0.001 0.000 0.286 11 L C -1.305 175.578 176.870 0.023 0.000 1.024 11 L CA -0.120 54.714 54.840 -0.010 0.000 0.826 11 L CB 0.922 42.981 42.059 -0.000 0.000 1.211 11 L HN 0.567 nan 8.230 nan 0.000 0.422 12 L N 5.356 126.591 121.223 0.021 0.000 2.272 12 L HA 0.525 4.865 4.340 0.001 0.000 0.289 12 L C -0.108 176.908 176.870 0.243 0.000 1.032 12 L CA -0.479 54.441 54.840 0.133 0.000 0.810 12 L CB 1.228 43.363 42.059 0.127 0.000 1.205 12 L HN 0.540 nan 8.230 nan 0.000 0.422 13 Q N 2.891 122.826 119.800 0.225 0.000 2.301 13 Q HA 0.236 4.576 4.340 0.001 0.000 0.267 13 Q C -0.410 175.618 176.000 0.047 0.000 1.035 13 Q CA -0.855 55.042 55.803 0.156 0.000 0.856 13 Q CB 2.315 31.087 28.738 0.057 0.000 1.337 13 Q HN 0.557 nan 8.270 nan 0.000 0.450 14 E N 0.070 120.078 120.200 -0.320 0.000 2.565 14 E HA -0.056 4.295 4.350 0.001 0.000 0.268 14 E C 0.033 176.356 176.600 -0.461 0.000 1.000 14 E CA 0.871 56.678 56.400 -0.988 0.000 0.964 14 E CB 0.191 29.390 29.700 -0.835 0.000 0.955 14 E HN 0.706 nan 8.360 nan 0.000 0.459 15 A N 1.860 124.425 122.820 -0.425 0.000 2.847 15 A HA -0.205 4.115 4.320 0.001 0.000 0.263 15 A C -0.052 177.501 177.584 -0.052 0.000 1.391 15 A CA 1.621 53.559 52.037 -0.165 0.000 0.866 15 A CB -1.456 17.447 19.000 -0.161 0.000 1.057 15 A HN 0.633 nan 8.150 nan 0.000 0.673 16 Q N -1.593 118.214 119.800 0.012 0.000 2.495 16 Q HA 0.700 5.040 4.340 0.001 0.000 0.287 16 Q C 0.025 176.103 176.000 0.130 0.000 1.078 16 Q CA -0.050 55.791 55.803 0.064 0.000 0.793 16 Q CB 1.851 30.625 28.738 0.059 0.000 1.459 16 Q HN 1.352 nan 8.270 nan 0.000 0.422 17 A N -0.047 122.835 122.820 0.103 0.000 2.567 17 A HA 0.401 4.721 4.320 0.001 0.000 0.240 17 A C 1.148 178.825 177.584 0.154 0.000 1.053 17 A CA 1.437 53.540 52.037 0.110 0.000 0.755 17 A CB -0.686 18.358 19.000 0.075 0.000 0.978 17 A HN 1.123 nan 8.150 nan 0.000 0.507 18 G N 0.854 109.753 108.800 0.166 0.000 2.194 18 G HA2 -0.214 3.747 3.960 0.001 0.000 0.236 18 G HA3 -0.214 3.747 3.960 0.001 0.000 0.236 18 G C 0.066 175.143 174.900 0.296 0.000 0.987 18 G CA 0.255 45.473 45.100 0.195 0.000 0.635 18 G HN 1.368 nan 8.290 nan 0.000 0.520 19 F N 1.659 121.702 119.950 0.156 0.000 2.411 19 F HA 0.567 5.097 4.527 0.005 0.000 0.355 19 F C 1.356 177.153 175.800 -0.005 0.000 1.117 19 F CA -0.119 57.944 58.000 0.104 0.000 1.139 19 F CB 0.994 40.045 39.000 0.086 0.000 1.120 19 F HN 0.046 nan 8.300 nan 0.000 0.493 20 c N 4.417 122.749 118.600 -0.447 0.000 2.535 20 c HA 0.376 4.946 4.570 0.001 0.000 0.310 20 c C 0.523 174.456 174.090 -0.262 0.000 1.344 20 c CA -0.266 55.916 56.329 -0.245 0.000 1.831 20 c CB -0.393 41.998 42.510 -0.197 0.000 2.284 20 c HN 0.830 nan 8.230 nan 0.000 0.523 21 R N -0.662 119.502 120.500 -0.560 0.000 2.728 21 R HA 0.489 4.829 4.340 0.001 0.000 0.259 21 R C -2.368 173.720 176.300 -0.352 0.000 1.057 21 R CA -0.136 55.791 56.100 -0.288 0.000 0.908 21 R CB 1.451 31.626 30.300 -0.209 0.000 1.259 21 R HN 0.027 nan 8.270 nan 0.000 0.472 22 V N 2.704 122.578 119.914 -0.066 0.000 2.709 22 V HA 0.446 4.566 4.120 0.001 0.000 0.308 22 V C -1.344 174.732 176.094 -0.030 0.000 1.062 22 V CA -0.648 61.626 62.300 -0.043 0.000 0.901 22 V CB 2.106 33.997 31.823 0.114 0.000 1.003 22 V HN 0.764 nan 8.190 nan 0.000 0.425 23 D N 5.755 126.130 120.400 -0.041 0.000 2.453 23 D HA 0.594 5.235 4.640 0.001 0.000 0.223 23 D C 0.531 176.829 176.300 -0.003 0.000 1.183 23 D CA 1.297 55.283 54.000 -0.023 0.000 0.933 23 D CB 1.018 41.801 40.800 -0.028 0.000 1.038 23 D HN 1.129 nan 8.370 nan 0.000 0.513 24 G N 1.518 110.318 108.800 0.000 0.000 2.295 24 G HA2 0.084 4.044 3.960 0.001 0.000 0.155 24 G HA3 0.084 4.044 3.960 0.001 0.000 0.155 24 G C -0.626 174.272 174.900 -0.003 0.000 1.307 24 G CA -0.071 45.032 45.100 0.005 0.000 1.140 24 G HN 0.483 nan 8.290 nan 0.000 0.470 25 T N -1.590 112.960 114.554 -0.007 0.000 2.883 25 T HA 0.712 5.062 4.350 0.001 0.000 0.296 25 T C -0.827 173.829 174.700 -0.073 0.000 1.117 25 T CA -0.802 61.271 62.100 -0.045 0.000 1.006 25 T CB 2.117 70.940 68.868 -0.074 0.000 1.191 25 T HN 0.838 nan 8.240 nan 0.000 0.508 26 I N 2.377 122.860 120.570 -0.145 0.000 2.321 26 I HA 0.495 4.665 4.170 0.001 0.000 0.291 26 I C -0.603 175.275 176.117 -0.399 0.000 0.998 26 I CA -0.277 60.864 61.300 -0.265 0.000 1.227 26 I CB 0.852 38.681 38.000 -0.285 0.000 1.368 26 I HN 0.711 nan 8.210 nan 0.000 0.466 27 D N 4.195 124.180 120.400 -0.691 0.000 2.450 27 D HA 0.432 5.073 4.640 0.001 0.000 0.238 27 D C 0.417 175.906 176.300 -1.351 0.000 1.020 27 D CA -0.371 53.128 54.000 -0.835 0.000 1.010 27 D CB 1.612 42.005 40.800 -0.678 0.000 1.342 27 D HN 0.645 nan 8.370 nan 0.000 0.530 28 N N -0.949 117.252 118.700 -0.832 0.000 2.286 28 N HA -0.027 4.713 4.740 0.001 0.000 0.245 28 N C -0.257 175.278 175.510 0.042 0.000 1.363 28 N CA -0.353 52.316 53.050 -0.635 0.000 0.822 28 N CB 0.230 38.432 38.487 -0.475 0.000 1.345 28 N HN 0.125 nan 8.380 nan 0.000 0.494 29 N N 0.228 118.960 118.700 0.053 0.000 2.270 29 N HA 0.002 4.742 4.740 0.001 0.000 0.198 29 N C -0.706 174.820 175.510 0.026 0.000 1.117 29 N CA 0.163 53.225 53.050 0.020 0.000 0.845 29 N CB -0.170 38.219 38.487 -0.163 0.000 0.980 29 N HN 0.315 nan 8.380 nan 0.000 0.486 30 H N 0.589 120.006 119.070 0.579 0.000 2.529 30 H HA 0.261 4.819 4.556 0.002 0.000 0.348 30 H C 0.191 175.903 175.328 0.640 0.000 1.079 30 H CA -0.601 55.734 56.048 0.478 0.000 1.198 30 H CB 1.836 31.790 29.762 0.320 0.000 1.521 30 H HN 0.109 nan 8.280 nan 0.000 0.514 31 T N -1.059 113.816 114.554 0.535 0.000 2.802 31 T HA 0.358 4.708 4.350 0.001 0.000 0.305 31 T C 1.307 176.272 174.700 0.441 0.000 1.053 31 T CA 0.407 62.716 62.100 0.348 0.000 1.058 31 T CB 0.868 69.845 68.868 0.182 0.000 0.988 31 T HN 0.856 nan 8.240 nan 0.000 0.539 32 G N 0.766 109.599 108.800 0.056 0.000 2.176 32 G HA2 -0.166 3.794 3.960 0.001 0.000 0.232 32 G HA3 -0.166 3.794 3.960 0.001 0.000 0.232 32 G C -0.046 174.468 174.900 -0.643 0.000 0.986 32 G CA -0.079 44.991 45.100 -0.050 0.000 0.643 32 G HN 1.172 nan 8.290 nan 0.000 0.522 33 F N 1.825 121.479 119.950 -0.493 0.000 2.373 33 F HA 0.776 5.299 4.527 -0.007 0.000 0.302 33 F C 0.730 176.301 175.800 -0.381 0.000 1.247 33 F CA -0.170 57.366 58.000 -0.774 0.000 1.169 33 F CB 0.008 38.871 39.000 -0.229 0.000 1.309 33 F HN 0.357 nan 8.300 nan 0.000 0.537 34 T N -2.357 112.186 114.554 -0.019 0.000 2.916 34 T HA 0.723 5.074 4.350 0.001 0.000 0.292 34 T C 0.116 174.921 174.700 0.174 0.000 1.064 34 T CA -0.344 61.759 62.100 0.006 0.000 1.011 34 T CB 0.921 69.751 68.868 -0.062 0.000 1.152 34 T HN 1.980 nan 8.240 nan 0.000 0.510 35 G N 1.365 110.229 108.800 0.107 0.000 2.569 35 G HA2 -0.249 3.711 3.960 0.001 0.000 0.259 35 G HA3 -0.249 3.711 3.960 0.001 0.000 0.259 35 G C 0.849 175.862 174.900 0.189 0.000 1.263 35 G CA 0.755 45.917 45.100 0.102 0.000 0.928 35 G HN 2.003 nan 8.290 nan 0.000 0.572 36 S N -0.335 115.405 115.700 0.066 0.000 2.548 36 S HA 0.555 5.025 4.470 0.001 0.000 0.215 36 S C 1.213 175.677 174.600 -0.227 0.000 0.976 36 S CA 1.090 59.307 58.200 0.028 0.000 0.908 36 S CB 0.512 63.676 63.200 -0.060 0.000 0.781 36 S HN 2.462 nan 8.310 nan 0.000 0.519 37 G N 0.725 109.283 108.800 -0.403 0.000 2.450 37 G HA2 0.518 4.479 3.960 0.001 0.000 0.273 37 G HA3 0.518 4.479 3.960 0.001 0.000 0.273 37 G C -1.726 172.873 174.900 -0.501 0.000 1.221 37 G CA -0.487 44.051 45.100 -0.936 0.000 0.900 37 G HN 0.632 nan 8.290 nan 0.000 0.483 38 F N -1.555 118.208 119.950 -0.311 0.000 2.668 38 F HA 0.874 5.402 4.527 0.002 0.000 0.309 38 F C -0.114 175.703 175.800 0.028 0.000 1.117 38 F CA -1.386 56.609 58.000 -0.007 0.000 0.951 38 F CB 1.343 40.510 39.000 0.278 0.000 1.323 38 F HN 0.945 nan 8.300 nan 0.000 0.451 39 A N 1.990 125.028 122.820 0.363 0.000 2.328 39 A HA 0.531 4.851 4.320 0.001 0.000 0.284 39 A C -0.741 177.067 177.584 0.372 0.000 1.160 39 A CA -0.437 51.766 52.037 0.277 0.000 0.818 39 A CB 0.170 19.363 19.000 0.321 0.000 1.087 39 A HN 0.727 nan 8.150 nan 0.000 0.504 40 N N 2.236 121.080 118.700 0.239 0.000 2.564 40 N HA 0.292 5.033 4.740 0.001 0.000 0.248 40 N C -0.085 175.492 175.510 0.113 0.000 0.986 40 N CA -0.091 53.089 53.050 0.216 0.000 0.921 40 N CB 0.952 39.545 38.487 0.177 0.000 1.136 40 N HN 0.702 nan 8.380 nan 0.000 0.509 41 T N 1.255 115.876 114.554 0.112 0.000 2.900 41 T HA 0.245 4.595 4.350 0.001 0.000 0.307 41 T C 0.613 175.340 174.700 0.044 0.000 1.065 41 T CA -0.636 61.504 62.100 0.066 0.000 1.105 41 T CB 0.336 69.242 68.868 0.064 0.000 0.979 41 T HN 0.352 nan 8.240 nan 0.000 0.544 42 N N 2.005 120.720 118.700 0.025 0.000 2.283 42 N HA -0.050 4.690 4.740 0.001 0.000 0.236 42 N C -0.146 175.380 175.510 0.027 0.000 1.252 42 N CA 0.234 53.295 53.050 0.017 0.000 0.856 42 N CB -0.288 38.205 38.487 0.009 0.000 1.099 42 N HN 0.671 nan 8.380 nan 0.000 0.444 43 N N 0.309 119.024 118.700 0.025 0.000 2.739 43 N HA 0.399 5.139 4.740 0.001 0.000 0.266 43 N C -0.757 174.768 175.510 0.025 0.000 1.168 43 N CA -0.299 52.770 53.050 0.032 0.000 1.055 43 N CB 0.401 38.908 38.487 0.032 0.000 1.393 43 N HN 0.493 nan 8.380 nan 0.000 0.514 44 A N 1.583 124.418 122.820 0.025 0.000 2.540 44 A HA 0.260 4.580 4.320 0.001 0.000 0.297 44 A C -0.676 176.918 177.584 0.018 0.000 1.056 44 A CA -1.066 50.982 52.037 0.018 0.000 0.700 44 A CB 0.962 19.969 19.000 0.011 0.000 1.280 44 A HN 0.534 nan 8.150 nan 0.000 0.398 45 Q N 1.130 120.939 119.800 0.016 0.000 2.421 45 Q HA 0.474 4.815 4.340 0.001 0.000 0.255 45 Q C 0.952 176.958 176.000 0.010 0.000 1.013 45 Q CA 0.385 56.197 55.803 0.014 0.000 0.895 45 Q CB 0.649 29.394 28.738 0.012 0.000 1.271 45 Q HN 2.417 nan 8.270 nan 0.000 0.460 46 G N 0.721 109.527 108.800 0.010 0.000 2.267 46 G HA2 -0.355 3.605 3.960 0.001 0.000 0.257 46 G HA3 -0.355 3.605 3.960 0.001 0.000 0.257 46 G C 0.369 175.268 174.900 -0.001 0.000 0.998 46 G CA -0.004 45.099 45.100 0.005 0.000 0.620 46 G HN 1.289 nan 8.290 nan 0.000 0.529 47 A N 0.278 123.100 122.820 0.003 0.000 2.546 47 A HA 0.721 5.041 4.320 0.001 0.000 0.243 47 A C 0.764 178.342 177.584 -0.011 0.000 1.063 47 A CA 1.581 53.617 52.037 -0.003 0.000 0.757 47 A CB 0.300 19.306 19.000 0.009 0.000 0.991 47 A HN 2.171 nan 8.150 nan 0.000 0.503 48 A N 2.159 124.955 122.820 -0.040 0.000 2.430 48 A HA 0.748 5.069 4.320 0.001 0.000 0.300 48 A C -0.701 176.792 177.584 -0.153 0.000 1.124 48 A CA -0.531 51.459 52.037 -0.078 0.000 0.766 48 A CB 1.470 20.417 19.000 -0.088 0.000 1.328 48 A HN 1.182 nan 8.150 nan 0.000 0.424 49 V N 0.631 120.388 119.914 -0.262 0.000 2.555 49 V HA 0.628 4.748 4.120 0.001 0.000 0.302 49 V C -0.684 174.889 176.094 -0.870 0.000 1.038 49 V CA -0.466 61.483 62.300 -0.585 0.000 0.887 49 V CB 1.553 33.025 31.823 -0.586 0.000 0.991 49 V HN 0.691 nan 8.190 nan 0.000 0.434 50 V N 3.352 122.630 119.914 -1.061 0.000 2.638 50 V HA 0.598 4.718 4.120 0.001 0.000 0.306 50 V C -0.953 174.660 176.094 -0.800 0.000 1.052 50 V CA -0.569 61.322 62.300 -0.683 0.000 0.885 50 V CB 2.217 33.823 31.823 -0.361 0.000 0.999 50 V HN 0.846 nan 8.190 nan 0.000 0.424 51 W N 1.596 122.769 121.300 -0.211 0.000 2.967 51 W HA 0.865 5.524 4.660 -0.001 0.000 0.342 51 W C -0.353 176.119 176.519 -0.079 0.000 1.162 51 W CA -0.985 56.264 57.345 -0.159 0.000 1.085 51 W CB 2.488 31.901 29.460 -0.079 0.000 1.460 51 W HN 0.631 nan 8.180 nan 0.000 0.584 52 A N 1.573 124.522 122.820 0.215 0.000 2.422 52 A HA 0.852 5.173 4.320 0.001 0.000 0.302 52 A C -1.472 176.174 177.584 0.104 0.000 1.041 52 A CA -0.595 51.515 52.037 0.122 0.000 0.708 52 A CB 1.354 20.399 19.000 0.074 0.000 1.257 52 A HN 0.496 nan 8.150 nan 0.000 0.414 53 I N 1.757 122.368 120.570 0.068 0.000 2.533 53 I HA 0.303 4.473 4.170 0.001 0.000 0.290 53 I C -0.839 175.296 176.117 0.030 0.000 1.056 53 I CA -0.397 60.926 61.300 0.039 0.000 1.057 53 I CB 2.222 40.230 38.000 0.012 0.000 1.240 53 I HN 0.697 nan 8.210 nan 0.000 0.423 54 D N 5.622 126.037 120.400 0.025 0.000 2.232 54 D HA 0.567 5.207 4.640 0.001 0.000 0.242 54 D C -0.970 175.337 176.300 0.012 0.000 1.093 54 D CA -0.191 53.820 54.000 0.020 0.000 0.845 54 D CB 1.935 42.747 40.800 0.020 0.000 1.124 54 D HN 0.621 nan 8.370 nan 0.000 0.467 55 A N 2.643 125.469 122.820 0.010 0.000 2.318 55 A HA 0.378 4.698 4.320 0.001 0.000 0.324 55 A C 1.084 178.672 177.584 0.007 0.000 1.170 55 A CA -0.510 51.531 52.037 0.006 0.000 0.810 55 A CB 1.149 20.151 19.000 0.004 0.000 1.198 55 A HN 0.632 nan 8.150 nan 0.000 0.484 56 T N -0.711 113.846 114.554 0.005 0.000 2.995 56 T HA 0.125 4.476 4.350 0.001 0.000 0.269 56 T C 0.747 175.450 174.700 0.006 0.000 1.091 56 T CA 1.343 63.447 62.100 0.006 0.000 1.128 56 T CB -0.146 68.725 68.868 0.005 0.000 0.891 56 T HN 0.451 nan 8.240 nan 0.000 0.492 57 S N 0.775 116.478 115.700 0.005 0.000 2.564 57 S HA 0.603 5.073 4.470 0.001 0.000 0.274 57 S C -0.409 174.195 174.600 0.007 0.000 1.124 57 S CA -0.910 57.293 58.200 0.006 0.000 0.869 57 S CB 2.153 65.356 63.200 0.004 0.000 1.105 57 S HN 0.675 nan 8.310 nan 0.000 0.472 58 S N 0.993 116.698 115.700 0.009 0.000 2.593 58 S HA 0.821 5.291 4.470 0.001 0.000 0.269 58 S C 0.445 175.050 174.600 0.010 0.000 1.334 58 S CA -0.010 58.197 58.200 0.012 0.000 1.015 58 S CB 0.759 63.968 63.200 0.015 0.000 0.912 58 S HN 1.488 nan 8.310 nan 0.000 0.541 59 G N 0.729 109.535 108.800 0.011 0.000 2.350 59 G HA2 0.296 4.256 3.960 0.001 0.000 0.304 59 G HA3 0.296 4.256 3.960 0.001 0.000 0.304 59 G C -1.550 173.353 174.900 0.006 0.000 1.421 59 G CA -1.256 43.849 45.100 0.009 0.000 0.934 59 G HN 0.637 nan 8.290 nan 0.000 0.632 60 R N 0.144 120.646 120.500 0.004 0.000 2.491 60 R HA 0.547 4.887 4.340 0.001 0.000 0.283 60 R C 0.060 176.348 176.300 -0.020 0.000 1.072 60 R CA -0.057 56.041 56.100 -0.003 0.000 1.048 60 R CB 1.014 31.315 30.300 0.001 0.000 0.983 60 R HN 0.513 nan 8.270 nan 0.000 0.450 61 R N -0.079 120.396 120.500 -0.040 0.000 2.803 61 R HA 0.394 4.734 4.340 0.001 0.000 0.276 61 R C -0.692 175.563 176.300 -0.075 0.000 0.978 61 R CA -0.410 55.657 56.100 -0.055 0.000 0.939 61 R CB 1.806 32.067 30.300 -0.065 0.000 1.179 61 R HN 0.427 nan 8.270 nan 0.000 0.472 62 T N 2.986 117.498 114.554 -0.069 0.000 2.749 62 T HA 0.466 4.816 4.350 0.001 0.000 0.287 62 T C -0.319 174.325 174.700 -0.093 0.000 0.970 62 T CA -0.572 61.483 62.100 -0.075 0.000 0.980 62 T CB 0.334 69.173 68.868 -0.049 0.000 0.924 62 T HN 0.139 nan 8.240 nan 0.000 0.456 63 L N 3.387 124.539 121.223 -0.119 0.000 2.295 63 L HA 0.534 4.874 4.340 0.001 0.000 0.285 63 L C 0.273 177.083 176.870 -0.100 0.000 1.035 63 L CA -0.725 54.031 54.840 -0.139 0.000 0.806 63 L CB 1.341 43.288 42.059 -0.187 0.000 1.214 63 L HN 0.561 nan 8.230 nan 0.000 0.426 64 T N 4.084 118.584 114.554 -0.092 0.000 2.809 64 T HA 0.583 4.933 4.350 0.001 0.000 0.284 64 T C -0.228 174.458 174.700 -0.024 0.000 0.992 64 T CA -0.275 61.804 62.100 -0.035 0.000 0.957 64 T CB 1.385 70.244 68.868 -0.016 0.000 0.942 64 T HN 0.271 nan 8.240 nan 0.000 0.439 65 I N 2.954 123.554 120.570 0.049 0.000 2.355 65 I HA 0.443 4.613 4.170 0.001 0.000 0.288 65 I C 0.376 176.661 176.117 0.280 0.000 0.999 65 I CA -0.745 60.629 61.300 0.123 0.000 1.163 65 I CB 1.391 39.468 38.000 0.129 0.000 1.316 65 I HN 0.307 nan 8.210 nan 0.000 0.454 66 R N 6.857 127.524 120.500 0.278 0.000 2.297 66 R HA 0.537 4.877 4.340 0.001 0.000 0.308 66 R C -1.577 175.037 176.300 0.525 0.000 1.029 66 R CA -0.321 55.972 56.100 0.323 0.000 0.929 66 R CB 0.880 31.294 30.300 0.190 0.000 1.046 66 R HN 0.625 nan 8.270 nan 0.000 0.461 67 Y N 0.394 120.944 120.300 0.417 0.000 2.609 67 Y HA 0.743 5.293 4.550 0.001 0.000 0.336 67 Y C -1.837 174.133 175.900 0.115 0.000 1.129 67 Y CA -1.289 57.039 58.100 0.380 0.000 1.040 67 Y CB 1.238 39.818 38.460 0.199 0.000 1.310 67 Y HN 0.605 nan 8.280 nan 0.000 0.460 68 A N 2.475 125.112 122.820 -0.305 0.000 2.355 68 A HA 0.660 4.980 4.320 0.001 0.000 0.317 68 A C -1.465 175.914 177.584 -0.342 0.000 1.094 68 A CA -0.784 50.791 52.037 -0.770 0.000 0.764 68 A CB 1.220 19.236 19.000 -1.640 0.000 1.230 68 A HN 0.729 nan 8.150 nan 0.000 0.448 69 N N 1.677 120.065 118.700 -0.520 0.000 2.664 69 N HA 0.308 5.048 4.740 0.001 0.000 0.257 69 N C 0.591 175.418 175.510 -1.138 0.000 1.108 69 N CA 0.257 52.924 53.050 -0.639 0.000 0.822 69 N CB 1.257 39.645 38.487 -0.165 0.000 1.199 69 N HN 0.677 nan 8.380 nan 0.000 0.529 70 G N 0.411 107.707 108.800 -2.507 0.000 2.920 70 G HA2 0.166 4.126 3.960 0.001 0.000 0.208 70 G HA3 0.166 4.126 3.960 0.001 0.000 0.208 70 G C 0.640 174.890 174.900 -1.084 0.000 1.159 70 G CA 0.118 43.910 45.100 -2.179 0.000 0.784 70 G HN 0.505 nan 8.290 nan 0.000 0.535 71 G N -0.719 107.661 108.800 -0.700 0.000 2.522 71 G HA2 0.392 4.352 3.960 0.001 0.000 0.304 71 G HA3 0.392 4.352 3.960 0.001 0.000 0.304 71 G C 1.156 175.944 174.900 -0.187 0.000 1.210 71 G CA 0.525 45.505 45.100 -0.200 0.000 0.960 71 G HN 0.171 nan 8.290 nan 0.000 0.497 72 T N -2.287 112.213 114.554 -0.090 0.000 2.937 72 T HA 0.320 4.671 4.350 0.001 0.000 0.260 72 T C 1.309 175.973 174.700 -0.061 0.000 1.051 72 T CA 0.957 63.010 62.100 -0.080 0.000 1.141 72 T CB -0.150 68.689 68.868 -0.048 0.000 0.879 72 T HN 0.835 nan 8.240 nan 0.000 0.459 73 A N 1.888 124.685 122.820 -0.037 0.000 2.371 73 A HA 0.538 4.858 4.320 0.001 0.000 0.257 73 A C 0.148 177.715 177.584 -0.027 0.000 1.089 73 A CA -0.703 51.320 52.037 -0.022 0.000 0.794 73 A CB -0.205 18.793 19.000 -0.002 0.000 1.029 73 A HN 0.438 nan 8.150 nan 0.000 0.488 74 N N 0.237 118.924 118.700 -0.022 0.000 2.395 74 N HA 0.163 4.903 4.740 0.001 0.000 0.246 74 N C -0.002 175.499 175.510 -0.014 0.000 1.246 74 N CA 0.710 53.746 53.050 -0.023 0.000 0.879 74 N CB 0.230 38.704 38.487 -0.021 0.000 1.098 74 N HN 0.543 nan 8.380 nan 0.000 0.444 75 R N 1.544 122.031 120.500 -0.021 0.000 2.748 75 R HA 0.263 4.603 4.340 0.001 0.000 0.283 75 R C -0.768 175.515 176.300 -0.028 0.000 1.507 75 R CA -0.755 55.343 56.100 -0.003 0.000 1.666 75 R CB 0.065 30.384 30.300 0.032 0.000 1.237 75 R HN 0.498 nan 8.270 nan 0.000 0.633 76 N N 0.659 119.342 118.700 -0.029 0.000 2.416 76 N HA 0.119 4.860 4.740 0.001 0.000 0.246 76 N C 0.354 175.856 175.510 -0.015 0.000 1.260 76 N CA 0.587 53.615 53.050 -0.036 0.000 0.897 76 N CB 0.891 39.366 38.487 -0.020 0.000 1.110 76 N HN 0.462 nan 8.380 nan 0.000 0.439 77 G N -1.292 107.501 108.800 -0.011 0.000 2.481 77 G HA2 0.444 4.404 3.960 0.001 0.000 0.315 77 G HA3 0.444 4.404 3.960 0.001 0.000 0.315 77 G C -0.971 173.951 174.900 0.037 0.000 1.231 77 G CA -0.477 44.634 45.100 0.019 0.000 0.968 77 G HN 0.433 nan 8.290 nan 0.000 0.482 78 S N 0.863 116.592 115.700 0.049 0.000 2.442 78 S HA 0.512 4.982 4.470 0.001 0.000 0.297 78 S C -0.393 174.264 174.600 0.094 0.000 1.131 78 S CA -0.757 57.481 58.200 0.064 0.000 1.092 78 S CB 0.842 64.069 63.200 0.046 0.000 0.998 78 S HN 0.537 nan 8.310 nan 0.000 0.478 79 L N 7.056 128.360 121.223 0.136 0.000 2.298 79 L HA 0.665 5.005 4.340 0.001 0.000 0.284 79 L C -1.398 175.604 176.870 0.219 0.000 1.013 79 L CA -0.409 54.532 54.840 0.169 0.000 0.824 79 L CB 0.988 43.136 42.059 0.148 0.000 1.221 79 L HN 0.577 nan 8.230 nan 0.000 0.418 80 V N 6.423 126.437 119.914 0.167 0.000 2.656 80 V HA 0.524 4.644 4.120 0.001 0.000 0.307 80 V C 0.096 176.274 176.094 0.141 0.000 1.051 80 V CA -0.623 61.767 62.300 0.149 0.000 0.893 80 V CB 2.496 34.369 31.823 0.083 0.000 0.999 80 V HN 0.559 nan 8.190 nan 0.000 0.426 81 I N 3.282 123.941 120.570 0.149 0.000 2.378 81 I HA 0.416 4.587 4.170 0.001 0.000 0.291 81 I C 0.457 176.623 176.117 0.081 0.000 0.992 81 I CA -0.539 60.833 61.300 0.120 0.000 1.154 81 I CB 1.272 39.360 38.000 0.146 0.000 1.315 81 I HN 0.813 nan 8.210 nan 0.000 0.448 82 N N 4.524 123.261 118.700 0.062 0.000 2.725 82 N HA -0.206 4.534 4.740 0.001 0.000 0.251 82 N C 0.960 176.490 175.510 0.033 0.000 1.031 82 N CA 0.520 53.596 53.050 0.042 0.000 0.720 82 N CB -0.641 37.869 38.487 0.039 0.000 0.930 82 N HN 1.183 nan 8.380 nan 0.000 0.543 83 G N -1.058 107.761 108.800 0.032 0.000 2.212 83 G HA2 -0.071 3.890 3.960 0.001 0.000 0.267 83 G HA3 -0.071 3.890 3.960 0.001 0.000 0.267 83 G C 0.835 175.746 174.900 0.019 0.000 1.002 83 G CA 0.784 45.897 45.100 0.022 0.000 0.729 83 G HN 1.545 nan 8.290 nan 0.000 0.517 88 N N 0.103 118.603 118.700 -0.332 0.000 2.442 88 N HA 0.705 5.445 4.740 0.001 0.000 0.274 88 N C -1.164 174.120 175.510 -0.377 0.000 1.002 88 N CA -0.598 52.332 53.050 -0.200 0.000 0.910 88 N CB 1.130 39.540 38.487 -0.128 0.000 1.244 88 N HN 0.478 nan 8.380 nan 0.000 0.492 89 Y N 0.137 120.445 120.300 0.013 0.000 2.602 89 Y HA 0.486 5.037 4.550 0.001 0.000 0.342 89 Y C 0.398 176.303 175.900 0.009 0.000 1.029 89 Y CA -1.021 57.084 58.100 0.009 0.000 1.080 89 Y CB 1.936 40.401 38.460 0.010 0.000 1.284 89 Y HN 0.309 nan 8.280 nan 0.000 0.485 90 T N -1.158 113.499 114.554 0.172 0.000 2.855 90 T HA 0.768 5.119 4.350 0.001 0.000 0.281 90 T C -1.186 173.561 174.700 0.079 0.000 1.007 90 T CA -0.763 61.392 62.100 0.093 0.000 1.009 90 T CB 1.355 70.254 68.868 0.052 0.000 0.983 90 T HN 0.374 nan 8.240 nan 0.000 0.455 91 V N 2.599 122.536 119.914 0.039 0.000 2.483 91 V HA 0.454 4.574 4.120 0.001 0.000 0.297 91 V C 0.018 176.089 176.094 -0.039 0.000 1.027 91 V CA -0.852 61.448 62.300 -0.000 0.000 0.855 91 V CB 1.875 33.692 31.823 -0.009 0.000 0.995 91 V HN 1.107 nan 8.190 nan 0.000 0.424 92 S N 6.158 121.831 115.700 -0.046 0.000 2.513 92 S HA 0.639 5.109 4.470 0.001 0.000 0.276 92 S C -0.194 174.323 174.600 -0.139 0.000 1.254 92 S CA -0.362 57.802 58.200 -0.061 0.000 1.053 92 S CB 0.514 63.700 63.200 -0.025 0.000 0.958 92 S HN 0.561 nan 8.310 nan 0.000 0.491 93 L N 5.114 126.235 121.223 -0.170 0.000 2.488 93 L HA 0.343 4.684 4.340 0.001 0.000 0.250 93 L C -2.324 174.474 176.870 -0.120 0.000 1.280 93 L CA -1.659 52.977 54.840 -0.341 0.000 0.929 93 L CB 1.243 43.025 42.059 -0.462 0.000 1.200 93 L HN 0.390 nan 8.230 nan 0.000 0.495 94 P HA 0.028 nan 4.420 nan 0.000 0.274 94 P C 0.217 177.554 177.300 0.061 0.000 1.256 94 P CA -0.157 62.959 63.100 0.028 0.000 0.795 94 P CB 0.795 32.514 31.700 0.032 0.000 1.038 95 T N -0.115 114.422 114.554 -0.027 0.000 2.946 95 T HA 0.046 4.396 4.350 0.001 0.000 0.312 95 T C 1.384 176.015 174.700 -0.115 0.000 1.066 95 T CA 0.842 62.876 62.100 -0.110 0.000 1.138 95 T CB -0.533 68.249 68.868 -0.142 0.000 1.014 95 T HN 0.587 nan 8.240 nan 0.000 0.544 96 T N 1.244 115.661 114.554 -0.228 0.000 3.060 96 T HA 0.382 4.732 4.350 0.001 0.000 0.249 96 T C 1.658 176.195 174.700 -0.272 0.000 1.079 96 T CA 0.658 62.595 62.100 -0.271 0.000 1.013 96 T CB -0.028 68.589 68.868 -0.417 0.000 0.975 96 T HN 1.307 nan 8.240 nan 0.000 0.518 97 G N 0.827 109.452 108.800 -0.292 0.000 2.234 97 G HA2 0.185 4.146 3.960 0.001 0.000 0.235 97 G HA3 0.185 4.146 3.960 0.001 0.000 0.235 97 G C 0.239 174.961 174.900 -0.297 0.000 0.997 97 G CA -0.297 44.656 45.100 -0.244 0.000 0.623 97 G HN 1.612 nan 8.290 nan 0.000 0.514 98 A N -1.989 120.579 122.820 -0.420 0.000 2.590 98 A HA 0.561 4.882 4.320 0.001 0.000 0.294 98 A C -0.093 177.124 177.584 -0.612 0.000 1.046 98 A CA 0.304 52.077 52.037 -0.440 0.000 0.684 98 A CB -0.370 18.493 19.000 -0.228 0.000 1.279 98 A HN 0.709 nan 8.150 nan 0.000 0.415 99 W N 0.754 121.794 121.300 -0.434 0.000 2.611 99 W HA -0.020 4.641 4.660 0.001 0.000 0.251 99 W C 1.957 178.058 176.519 -0.696 0.000 1.265 99 W CA 1.528 58.437 57.345 -0.726 0.000 1.295 99 W CB 0.346 29.112 29.460 -1.157 0.000 1.129 99 W HN 0.844 nan 8.180 nan 0.000 0.630 100 T N -4.816 109.600 114.554 -0.231 0.000 3.069 100 T HA 0.142 4.493 4.350 0.001 0.000 0.252 100 T C 0.554 175.184 174.700 -0.117 0.000 1.053 100 T CA 0.034 62.109 62.100 -0.043 0.000 0.964 100 T CB 0.034 68.950 68.868 0.080 0.000 1.005 100 T HN -0.300 nan 8.240 nan 0.000 0.532 101 T N 2.532 116.873 114.554 -0.355 0.000 2.771 101 T HA 0.510 4.860 4.350 0.001 0.000 0.281 101 T C -1.343 173.047 174.700 -0.515 0.000 0.982 101 T CA -0.607 61.330 62.100 -0.271 0.000 0.978 101 T CB 0.670 69.402 68.868 -0.227 0.000 0.930 101 T HN 0.369 nan 8.240 nan 0.000 0.447 102 W N 2.250 123.446 121.300 -0.172 0.000 2.666 102 W HA 0.624 5.284 4.660 0.001 0.000 0.334 102 W C 0.262 176.605 176.519 -0.294 0.000 1.051 102 W CA -0.762 56.443 57.345 -0.233 0.000 1.224 102 W CB 1.168 30.558 29.460 -0.116 0.000 1.405 102 W HN 0.355 nan 8.180 nan 0.000 0.513 103 Q N 0.589 120.196 119.800 -0.322 0.000 2.892 103 Q HA 0.589 4.930 4.340 0.001 0.000 0.307 103 Q C -0.470 175.413 176.000 -0.194 0.000 1.039 103 Q CA -0.858 54.775 55.803 -0.283 0.000 0.792 103 Q CB 1.715 30.239 28.738 -0.357 0.000 1.504 103 Q HN 0.514 nan 8.270 nan 0.000 0.487 104 T N -2.650 111.926 114.554 0.036 0.000 2.908 104 T HA 0.895 5.245 4.350 0.001 0.000 0.290 104 T C -0.852 174.049 174.700 0.335 0.000 1.034 104 T CA -0.776 61.452 62.100 0.213 0.000 1.010 104 T CB 1.791 70.731 68.868 0.121 0.000 1.068 104 T HN 0.619 nan 8.240 nan 0.000 0.481 105 A N 1.450 124.464 122.820 0.323 0.000 2.355 105 A HA 0.798 5.118 4.320 0.001 0.000 0.317 105 A C 0.018 177.649 177.584 0.079 0.000 1.094 105 A CA -0.824 51.312 52.037 0.165 0.000 0.764 105 A CB 1.775 20.799 19.000 0.040 0.000 1.230 105 A HN 1.024 nan 8.150 nan 0.000 0.448 106 T N 1.078 115.656 114.554 0.040 0.000 2.887 106 T HA 0.701 5.051 4.350 0.001 0.000 0.288 106 T C -1.220 173.469 174.700 -0.019 0.000 1.021 106 T CA -0.319 61.783 62.100 0.004 0.000 1.000 106 T CB 0.631 69.503 68.868 0.007 0.000 1.034 106 T HN 1.092 nan 8.240 nan 0.000 0.467 107 I N 3.025 123.561 120.570 -0.055 0.000 2.710 107 I HA 0.411 4.581 4.170 0.001 0.000 0.290 107 I C -1.678 174.359 176.117 -0.132 0.000 1.318 107 I CA -0.495 60.755 61.300 -0.084 0.000 1.045 107 I CB 2.040 39.974 38.000 -0.111 0.000 1.307 107 I HN 0.514 nan 8.210 nan 0.000 0.424 108 D N 6.820 127.157 120.400 -0.105 0.000 2.210 108 D HA 0.631 5.271 4.640 0.001 0.000 0.249 108 D C -0.451 175.720 176.300 -0.216 0.000 1.062 108 D CA 0.147 54.078 54.000 -0.115 0.000 0.891 108 D CB 1.991 42.767 40.800 -0.040 0.000 1.186 108 D HN 0.414 nan 8.370 nan 0.000 0.432 109 V N -1.441 118.327 119.914 -0.242 0.000 3.130 109 V HA 0.562 4.682 4.120 0.001 0.000 0.310 109 V C -0.875 175.187 176.094 -0.054 0.000 1.158 109 V CA -1.016 61.082 62.300 -0.336 0.000 1.029 109 V CB 2.667 34.135 31.823 -0.592 0.000 1.057 109 V HN 0.270 nan 8.190 nan 0.000 0.436 110 D N 2.049 122.500 120.400 0.085 0.000 2.198 110 D HA 0.575 5.215 4.640 0.001 0.000 0.245 110 D C -0.700 175.632 176.300 0.053 0.000 1.079 110 D CA -0.012 54.030 54.000 0.070 0.000 0.854 110 D CB 2.182 43.042 40.800 0.100 0.000 1.148 110 D HN 0.500 nan 8.370 nan 0.000 0.456 111 L N 1.843 123.079 121.223 0.022 0.000 2.334 111 L HA 0.394 4.735 4.340 0.001 0.000 0.275 111 L C 0.513 177.399 176.870 0.026 0.000 1.036 111 L CA -1.168 53.685 54.840 0.021 0.000 0.807 111 L CB 1.778 43.837 42.059 0.001 0.000 1.231 111 L HN 0.145 nan 8.230 nan 0.000 0.438 112 V N 0.088 120.020 119.914 0.029 0.000 2.785 112 V HA 0.284 4.404 4.120 0.001 0.000 0.300 112 V C 0.064 176.169 176.094 0.018 0.000 1.062 112 V CA -0.780 61.535 62.300 0.024 0.000 1.029 112 V CB 1.275 33.114 31.823 0.027 0.000 1.024 112 V HN 0.919 nan 8.190 nan 0.000 0.477 113 Q N 1.877 121.686 119.800 0.015 0.000 2.330 113 Q HA 0.469 4.809 4.340 0.001 0.000 0.279 113 Q C 0.611 176.620 176.000 0.014 0.000 1.024 113 Q CA 1.208 57.019 55.803 0.013 0.000 0.900 113 Q CB 0.190 28.935 28.738 0.011 0.000 1.221 113 Q HN 1.763 nan 8.270 nan 0.000 0.396 114 G N 3.352 112.161 108.800 0.014 0.000 2.482 114 G HA2 -0.276 3.684 3.960 0.001 0.000 0.214 114 G HA3 -0.276 3.684 3.960 0.001 0.000 0.214 114 G C -0.759 174.153 174.900 0.018 0.000 1.271 114 G CA -0.298 44.812 45.100 0.015 0.000 0.944 114 G HN 0.761 nan 8.290 nan 0.000 0.568 115 N N 1.591 120.304 118.700 0.020 0.000 2.520 115 N HA 0.441 5.181 4.740 0.001 0.000 0.273 115 N C -0.495 175.032 175.510 0.029 0.000 1.155 115 N CA 0.054 53.119 53.050 0.025 0.000 0.967 115 N CB 0.243 38.744 38.487 0.024 0.000 1.092 115 N HN 0.542 nan 8.380 nan 0.000 0.457 116 N N 3.719 122.440 118.700 0.035 0.000 2.577 116 N HA 0.217 4.957 4.740 0.001 0.000 0.275 116 N C -1.055 174.488 175.510 0.055 0.000 1.091 116 N CA -0.471 52.604 53.050 0.041 0.000 0.843 116 N CB 1.095 39.603 38.487 0.035 0.000 1.295 116 N HN 0.372 nan 8.380 nan 0.000 0.530 117 I N 2.614 123.217 120.570 0.054 0.000 2.379 117 I HA 0.167 4.337 4.170 0.001 0.000 0.290 117 I C 0.418 176.588 176.117 0.088 0.000 1.063 117 I CA -0.374 60.963 61.300 0.063 0.000 1.351 117 I CB 0.673 38.694 38.000 0.035 0.000 1.410 117 I HN 0.075 nan 8.210 nan 0.000 0.505 118 V N 7.742 127.741 119.914 0.142 0.000 2.347 118 V HA 0.295 4.415 4.120 0.001 0.000 0.280 118 V C 0.179 176.418 176.094 0.241 0.000 1.021 118 V CA -0.729 61.688 62.300 0.196 0.000 0.847 118 V CB 1.191 33.142 31.823 0.213 0.000 0.990 118 V HN 0.643 nan 8.190 nan 0.000 0.444 119 Q N 4.197 124.089 119.800 0.154 0.000 2.325 119 Q HA 0.544 4.884 4.340 0.001 0.000 0.262 119 Q C -1.058 175.024 176.000 0.137 0.000 0.968 119 Q CA -0.834 55.018 55.803 0.081 0.000 0.877 119 Q CB 2.882 31.635 28.738 0.025 0.000 1.253 119 Q HN 0.587 nan 8.270 nan 0.000 0.448 120 L N 2.742 124.048 121.223 0.139 0.000 2.280 120 L HA 0.381 4.721 4.340 0.001 0.000 0.287 120 L C -0.728 176.174 176.870 0.055 0.000 1.023 120 L CA 0.081 55.016 54.840 0.158 0.000 0.819 120 L CB 1.296 43.540 42.059 0.309 0.000 1.212 120 L HN 0.644 nan 8.230 nan 0.000 0.420 121 S N 3.757 119.486 115.700 0.050 0.000 2.536 121 S HA 0.905 5.375 4.470 0.001 0.000 0.298 121 S C -0.127 174.491 174.600 0.031 0.000 1.083 121 S CA -0.568 57.647 58.200 0.025 0.000 0.995 121 S CB 1.606 64.816 63.200 0.015 0.000 1.058 121 S HN 0.964 nan 8.310 nan 0.000 0.488 122 A N 1.689 124.525 122.820 0.026 0.000 2.488 122 A HA 0.459 4.779 4.320 0.001 0.000 0.249 122 A C 1.369 178.965 177.584 0.021 0.000 1.083 122 A CA 0.086 52.139 52.037 0.027 0.000 0.768 122 A CB -0.387 18.632 19.000 0.031 0.000 1.017 122 A HN 1.225 nan 8.150 nan 0.000 0.496 123 T N -0.565 114.000 114.554 0.019 0.000 3.065 123 T HA 0.176 4.526 4.350 0.001 0.000 0.252 123 T C 0.818 175.526 174.700 0.014 0.000 1.099 123 T CA 0.921 63.030 62.100 0.015 0.000 1.063 123 T CB -0.535 68.340 68.868 0.012 0.000 0.948 123 T HN 1.046 nan 8.240 nan 0.000 0.506 124 T N -2.134 112.430 114.554 0.017 0.000 2.926 124 T HA 0.768 5.118 4.350 0.001 0.000 0.289 124 T C 1.299 176.012 174.700 0.023 0.000 1.054 124 T CA -0.366 61.745 62.100 0.018 0.000 1.015 124 T CB 1.562 70.442 68.868 0.019 0.000 1.167 124 T HN 0.027 nan 8.240 nan 0.000 0.526 125 A N -0.242 122.591 122.820 0.022 0.000 2.209 125 A HA 0.092 4.412 4.320 0.001 0.000 0.212 125 A C 1.861 179.466 177.584 0.034 0.000 1.158 125 A CA 0.599 52.651 52.037 0.024 0.000 0.742 125 A CB -0.819 18.193 19.000 0.020 0.000 0.790 125 A HN 0.899 nan 8.150 nan 0.000 0.472 126 E N -0.494 119.731 120.200 0.042 0.000 2.427 126 E HA 0.247 4.597 4.350 0.001 0.000 0.196 126 E C 1.252 177.894 176.600 0.071 0.000 1.028 126 E CA 0.289 56.726 56.400 0.061 0.000 0.864 126 E CB -0.176 29.566 29.700 0.069 0.000 0.813 126 E HN 0.685 nan 8.360 nan 0.000 0.514 127 G N 1.202 110.036 108.800 0.056 0.000 2.632 127 G HA2 -0.279 3.682 3.960 0.001 0.000 0.224 127 G HA3 -0.279 3.682 3.960 0.001 0.000 0.224 127 G C -0.305 174.640 174.900 0.075 0.000 1.341 127 G CA -0.524 44.612 45.100 0.061 0.000 0.880 127 G HN 0.113 nan 8.290 nan 0.000 0.566 128 L N 2.345 123.621 121.223 0.089 0.000 2.454 128 L HA 0.476 4.817 4.340 0.001 0.000 0.256 128 L C -1.159 175.807 176.870 0.159 0.000 1.136 128 L CA -1.792 53.109 54.840 0.102 0.000 0.804 128 L CB 1.073 43.197 42.059 0.110 0.000 1.181 128 L HN 0.553 nan 8.230 nan 0.000 0.469 129 P HA 0.022 nan 4.420 nan 0.000 0.274 129 P C -1.237 176.253 177.300 0.317 0.000 1.260 129 P CA -0.365 62.894 63.100 0.265 0.000 0.793 129 P CB 0.263 32.112 31.700 0.248 0.000 1.048 130 N N -0.075 118.844 118.700 0.366 0.000 2.483 130 N HA 0.146 4.886 4.740 0.001 0.000 0.264 130 N C -0.316 175.476 175.510 0.469 0.000 1.197 130 N CA -0.311 52.946 53.050 0.345 0.000 0.927 130 N CB 0.142 38.679 38.487 0.083 0.000 1.065 130 N HN 0.271 nan 8.380 nan 0.000 0.461 131 I N 2.212 123.109 120.570 0.544 0.000 2.354 131 I HA 0.057 4.228 4.170 0.001 0.000 0.286 131 I C 0.884 177.369 176.117 0.615 0.000 1.007 131 I CA -0.244 61.401 61.300 0.576 0.000 1.167 131 I CB 1.252 39.554 38.000 0.504 0.000 1.320 131 I HN 0.619 nan 8.210 nan 0.000 0.458 132 D N 4.570 125.326 120.400 0.593 0.000 2.120 132 D HA -0.047 4.594 4.640 0.001 0.000 0.202 132 D C 0.483 176.959 176.300 0.294 0.000 0.972 132 D CA 1.151 55.350 54.000 0.332 0.000 0.837 132 D CB 0.711 41.493 40.800 -0.030 0.000 0.989 132 D HN 0.593 nan 8.370 nan 0.000 0.469 133 S N -1.422 114.468 115.700 0.317 0.000 2.587 133 S HA 0.483 4.953 4.470 0.001 0.000 0.269 133 S C -1.630 173.062 174.600 0.154 0.000 1.154 133 S CA -1.121 57.232 58.200 0.256 0.000 0.824 133 S CB 1.367 64.642 63.200 0.124 0.000 1.118 133 S HN 0.150 nan 8.310 nan 0.000 0.462 134 L N 1.421 122.613 121.223 -0.052 0.000 2.356 134 L HA 0.848 5.188 4.340 0.001 0.000 0.277 134 L C -0.455 176.270 176.870 -0.241 0.000 0.996 134 L CA 0.040 54.655 54.840 -0.374 0.000 0.822 134 L CB 1.927 43.275 42.059 -1.186 0.000 1.256 134 L HN 0.931 nan 8.230 nan 0.000 0.413 135 S N 3.669 119.265 115.700 -0.173 0.000 2.501 135 S HA 0.892 5.362 4.470 0.001 0.000 0.301 135 S C -1.232 173.288 174.600 -0.132 0.000 1.096 135 S CA -0.486 57.644 58.200 -0.117 0.000 1.063 135 S CB 1.265 64.428 63.200 -0.062 0.000 1.042 135 S HN 0.476 nan 8.310 nan 0.000 0.494 136 V N 4.910 124.759 119.914 -0.108 0.000 2.577 136 V HA 0.674 4.794 4.120 0.001 0.000 0.303 136 V C -0.425 175.630 176.094 -0.065 0.000 1.042 136 V CA -0.754 61.485 62.300 -0.101 0.000 0.872 136 V CB 1.417 33.175 31.823 -0.108 0.000 0.998 136 V HN 0.815 nan 8.190 nan 0.000 0.423 137 V N 1.346 121.226 119.914 -0.058 0.000 2.709 137 V HA 1.110 5.230 4.120 0.001 0.000 0.308 137 V C -0.155 175.918 176.094 -0.036 0.000 1.062 137 V CA 0.068 62.345 62.300 -0.040 0.000 0.901 137 V CB 1.588 33.392 31.823 -0.032 0.000 1.003 137 V HN 1.795 nan 8.190 nan 0.000 0.425 138 G N 2.155 110.939 108.800 -0.026 0.000 2.414 138 G HA2 0.577 4.537 3.960 0.001 0.000 0.213 138 G HA3 0.577 4.537 3.960 0.001 0.000 0.213 138 G C 0.325 175.216 174.900 -0.016 0.000 1.444 138 G CA 0.260 45.347 45.100 -0.021 0.000 1.076 138 G HN 2.677 nan 8.290 nan 0.000 0.638 139 G N 1.126 109.919 108.800 -0.011 0.000 2.574 139 G HA2 0.109 4.070 3.960 0.001 0.000 0.286 139 G HA3 0.109 4.070 3.960 0.001 0.000 0.286 139 G C 0.280 175.176 174.900 -0.007 0.000 1.212 139 G CA 0.791 45.887 45.100 -0.007 0.000 0.979 139 G HN 1.849 nan 8.290 nan 0.000 0.557 140 T N 1.294 115.845 114.554 -0.005 0.000 2.788 140 T HA 0.595 4.945 4.350 0.001 0.000 0.296 140 T C -0.001 174.697 174.700 -0.003 0.000 1.009 140 T CA 0.287 62.385 62.100 -0.003 0.000 0.949 140 T CB 1.137 70.005 68.868 -0.000 0.000 0.946 140 T HN 1.694 nan 8.240 nan 0.000 0.453 141 V N 2.052 121.964 119.914 -0.005 0.000 2.709 141 V HA 0.821 4.941 4.120 0.001 0.000 0.308 141 V C -0.685 175.409 176.094 0.000 0.000 1.062 141 V CA -1.217 61.080 62.300 -0.004 0.000 0.901 141 V CB 2.110 33.924 31.823 -0.015 0.000 1.003 141 V HN 0.773 nan 8.190 nan 0.000 0.425 142 R N 2.115 122.620 120.500 0.008 0.000 2.855 142 R HA 0.842 5.183 4.340 0.001 0.000 0.266 142 R C -0.296 176.019 176.300 0.026 0.000 1.034 142 R CA -0.547 55.562 56.100 0.016 0.000 0.944 142 R CB 2.160 32.470 30.300 0.017 0.000 1.219 142 R HN 1.132 nan 8.270 nan 0.000 0.474 143 A N 0.826 123.669 122.820 0.039 0.000 2.567 143 A HA 0.317 4.637 4.320 0.001 0.000 0.240 143 A C 0.555 178.169 177.584 0.050 0.000 1.053 143 A CA 0.815 52.886 52.037 0.057 0.000 0.755 143 A CB -0.260 18.782 19.000 0.069 0.000 0.978 143 A HN 0.759 nan 8.150 nan 0.000 0.507 144 G N 1.498 110.333 108.800 0.057 0.000 2.543 144 G HA2 0.443 4.404 3.960 0.001 0.000 0.267 144 G HA3 0.443 4.404 3.960 0.001 0.000 0.267 144 G C -0.299 174.628 174.900 0.046 0.000 1.406 144 G CA -0.728 44.400 45.100 0.047 0.000 1.048 144 G HN 0.751 nan 8.290 nan 0.000 0.548 145 N N -0.608 118.114 118.700 0.037 0.000 2.425 145 N HA 0.262 5.002 4.740 0.001 0.000 0.268 145 N C -0.388 175.139 175.510 0.027 0.000 0.991 145 N CA -0.315 52.754 53.050 0.031 0.000 0.931 145 N CB 1.312 39.813 38.487 0.023 0.000 1.130 145 N HN 0.323 nan 8.380 nan 0.000 0.493 146 c N 1.337 119.951 118.600 0.025 0.000 2.676 146 c HA 0.731 5.301 4.570 0.001 0.000 0.416 146 c C 1.353 175.446 174.090 0.004 0.000 1.299 146 c CA 0.374 56.709 56.329 0.010 0.000 2.048 146 c CB -0.448 42.064 42.510 0.004 0.000 2.713 146 c HN 0.939 nan 8.230 nan 0.000 0.624 147 G N 0.000 108.797 108.800 -0.004 0.000 5.446 147 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 147 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 147 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925