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 1xn1_1_H DATA FIRST_RESID 12 DATA SEQUENCE SFKIAFIQAR WHADIVDEAR KSFVAELAAK TGGSVEVEIF DVPGAYEIPL DATA SEQUENCE HAKTLARTGR YAAIVGAAFV IDGGIYRHDF VATAVINGMM QVQLETEVPV DATA SEQUENCE LSVVLTPHHS KEHHDFFHAH FKVKGVEAAH AALQIVSERS RIA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.729 174.600 0.216 0.000 1.055 12 S CA 0.000 58.288 58.200 0.148 0.000 1.107 12 S CB 0.000 63.286 63.200 0.143 0.000 0.593 13 F N 1.664 121.617 119.950 0.006 0.000 2.508 13 F HA 0.886 5.413 4.527 -0.000 0.000 0.325 13 F C -0.657 175.165 175.800 0.037 0.000 1.090 13 F CA -0.832 57.177 58.000 0.014 0.000 0.945 13 F CB 1.227 40.243 39.000 0.027 0.000 1.156 13 F HN 0.546 nan 8.300 nan 0.000 0.463 14 K N 4.363 124.682 120.400 -0.135 0.000 2.385 14 K HA 0.742 5.062 4.320 -0.000 0.000 0.248 14 K C -1.616 175.012 176.600 0.048 0.000 0.955 14 K CA -0.848 55.333 56.287 -0.177 0.000 0.816 14 K CB 2.905 35.377 32.500 -0.047 0.000 1.250 14 K HN 0.792 nan 8.250 nan 0.000 0.434 15 I N 1.225 121.863 120.570 0.114 0.000 2.493 15 I HA 0.407 4.577 4.170 -0.000 0.000 0.298 15 I C -0.566 175.796 176.117 0.409 0.000 0.998 15 I CA -1.151 60.325 61.300 0.293 0.000 1.137 15 I CB 2.105 40.260 38.000 0.257 0.000 1.310 15 I HN 0.844 nan 8.210 nan 0.000 0.445 16 A N 5.747 128.728 122.820 0.269 0.000 2.260 16 A HA 0.531 4.851 4.320 -0.000 0.000 0.314 16 A C -1.101 176.593 177.584 0.183 0.000 1.257 16 A CA -0.231 51.860 52.037 0.090 0.000 0.871 16 A CB 0.277 18.859 19.000 -0.696 0.000 1.166 16 A HN 0.567 nan 8.150 nan 0.000 0.522 17 F N 4.163 124.226 119.950 0.190 0.000 2.308 17 F HA 0.490 5.017 4.527 -0.000 0.000 0.370 17 F C -0.263 175.618 175.800 0.134 0.000 1.100 17 F CA -0.678 57.374 58.000 0.087 0.000 1.108 17 F CB 0.630 39.690 39.000 0.100 0.000 1.293 17 F HN 0.454 nan 8.300 nan 0.000 0.478 18 I N 6.157 126.638 120.570 -0.148 0.000 2.281 18 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 18 I C -0.337 175.678 176.117 -0.169 0.000 1.085 18 I CA -0.296 60.969 61.300 -0.058 0.000 1.257 18 I CB 0.832 38.769 38.000 -0.105 0.000 1.430 18 I HN 0.551 nan 8.210 nan 0.000 0.489 19 Q N 6.628 126.438 119.800 0.017 0.000 2.307 19 Q HA 0.676 5.016 4.340 -0.000 0.000 0.262 19 Q C -0.796 175.236 176.000 0.053 0.000 0.961 19 Q CA -0.739 55.091 55.803 0.046 0.000 0.882 19 Q CB 1.990 30.888 28.738 0.266 0.000 1.264 19 Q HN 0.722 nan 8.270 nan 0.000 0.446 20 A N 3.840 126.699 122.820 0.065 0.000 2.407 20 A HA 0.215 4.535 4.320 -0.000 0.000 0.248 20 A C 0.524 178.159 177.584 0.084 0.000 1.082 20 A CA -0.314 51.780 52.037 0.095 0.000 0.785 20 A CB 0.520 19.628 19.000 0.180 0.000 1.020 20 A HN 1.069 nan 8.150 nan 0.000 0.489 21 R N 0.647 121.139 120.500 -0.013 0.000 2.093 21 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 21 R C -0.352 175.879 176.300 -0.116 0.000 1.101 21 R CA 0.631 56.655 56.100 -0.127 0.000 0.979 21 R CB -0.113 30.010 30.300 -0.295 0.000 0.877 21 R HN 0.807 nan 8.270 nan 0.000 0.441 22 W N 1.851 123.188 121.300 0.062 0.000 2.409 22 W HA -0.109 4.551 4.660 -0.000 0.000 0.338 22 W C 0.480 177.091 176.519 0.155 0.000 1.273 22 W CA 0.920 58.293 57.345 0.046 0.000 1.299 22 W CB -0.079 29.435 29.460 0.091 0.000 1.192 22 W HN 0.383 nan 8.180 nan 0.000 0.565 23 H N 0.332 119.589 119.070 0.312 0.000 2.899 23 H HA -0.255 4.301 4.556 -0.000 0.000 0.282 23 H C 1.414 176.776 175.328 0.055 0.000 1.198 23 H CA 0.414 56.584 56.048 0.204 0.000 1.140 23 H CB -1.436 28.488 29.762 0.269 0.000 1.317 23 H HN 0.578 nan 8.280 nan 0.000 0.375 24 A N 0.410 123.299 122.820 0.115 0.000 1.896 24 A HA -0.364 3.956 4.320 -0.000 0.000 0.220 24 A C 2.404 180.017 177.584 0.048 0.000 1.206 24 A CA 2.296 54.367 52.037 0.058 0.000 0.647 24 A CB -0.507 18.502 19.000 0.014 0.000 0.828 24 A HN 0.752 nan 8.150 nan 0.000 0.455 25 D N -0.179 120.278 120.400 0.094 0.000 2.157 25 D HA -0.205 4.435 4.640 -0.000 0.000 0.191 25 D C 1.868 178.201 176.300 0.055 0.000 1.004 25 D CA 2.110 56.196 54.000 0.143 0.000 0.854 25 D CB -0.148 40.822 40.800 0.285 0.000 0.936 25 D HN 0.572 nan 8.370 nan 0.000 0.446 26 I N 0.260 120.740 120.570 -0.150 0.000 2.333 26 I HA -0.190 3.980 4.170 -0.000 0.000 0.246 26 I C 2.680 178.399 176.117 -0.663 0.000 1.106 26 I CA 0.293 61.257 61.300 -0.560 0.000 1.411 26 I CB -0.212 37.140 38.000 -1.080 0.000 1.082 26 I HN -0.084 nan 8.210 nan 0.000 0.420 27 V N 0.943 120.597 119.914 -0.433 0.000 2.332 27 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 27 V C 2.113 178.277 176.094 0.118 0.000 1.055 27 V CA 1.939 64.203 62.300 -0.061 0.000 1.038 27 V CB -0.787 31.101 31.823 0.107 0.000 0.651 27 V HN 0.377 nan 8.190 nan 0.000 0.450 28 D N 0.028 120.450 120.400 0.037 0.000 2.126 28 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 28 D C 2.246 178.553 176.300 0.012 0.000 1.001 28 D CA 1.462 55.485 54.000 0.038 0.000 0.841 28 D CB -0.298 40.515 40.800 0.021 0.000 0.949 28 D HN 0.422 nan 8.370 nan 0.000 0.446 29 E N 0.576 120.741 120.200 -0.057 0.000 2.086 29 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 29 E C 2.105 178.727 176.600 0.036 0.000 1.012 29 E CA 1.218 57.563 56.400 -0.092 0.000 0.812 29 E CB -0.503 29.034 29.700 -0.272 0.000 0.743 29 E HN 0.308 nan 8.360 nan 0.000 0.453 30 A N 1.415 124.350 122.820 0.191 0.000 1.877 30 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 30 A C 2.257 179.950 177.584 0.181 0.000 1.186 30 A CA 1.917 54.094 52.037 0.232 0.000 0.620 30 A CB -0.525 18.701 19.000 0.376 0.000 0.822 30 A HN 0.199 nan 8.150 nan 0.000 0.443 31 R N -0.063 120.507 120.500 0.117 0.000 2.082 31 R HA -0.162 4.177 4.340 -0.000 0.000 0.228 31 R C 2.196 178.369 176.300 -0.211 0.000 1.140 31 R CA 1.967 57.872 56.100 -0.325 0.000 0.920 31 R CB -0.382 29.741 30.300 -0.295 0.000 0.828 31 R HN 0.490 nan 8.270 nan 0.000 0.430 32 K N 0.132 120.464 120.400 -0.113 0.000 2.052 32 K HA -0.226 4.094 4.320 -0.000 0.000 0.215 32 K C 2.301 178.866 176.600 -0.058 0.000 1.053 32 K CA 2.037 58.273 56.287 -0.085 0.000 0.934 32 K CB -0.473 31.994 32.500 -0.054 0.000 0.717 32 K HN 0.193 nan 8.250 nan 0.000 0.450 33 S N 0.481 116.167 115.700 -0.024 0.000 2.374 33 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 33 S C 1.788 176.390 174.600 0.004 0.000 1.037 33 S CA 1.233 59.424 58.200 -0.015 0.000 1.024 33 S CB -0.367 62.832 63.200 -0.002 0.000 0.861 33 S HN 0.346 nan 8.310 nan 0.000 0.456 34 F N 2.152 122.032 119.950 -0.116 0.000 2.046 34 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 34 F C 2.224 177.952 175.800 -0.120 0.000 1.123 34 F CA 1.869 59.811 58.000 -0.097 0.000 1.199 34 F CB -0.914 38.044 39.000 -0.069 0.000 0.972 34 F HN 0.073 nan 8.300 nan 0.000 0.474 35 V N 0.679 120.510 119.914 -0.137 0.000 2.332 35 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 35 V C 2.720 178.703 176.094 -0.185 0.000 1.055 35 V CA 1.798 63.973 62.300 -0.208 0.000 1.038 35 V CB -1.710 30.027 31.823 -0.143 0.000 0.651 35 V HN 0.532 nan 8.190 nan 0.000 0.450 36 A N -0.437 122.306 122.820 -0.129 0.000 1.841 36 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 36 A C 2.262 179.779 177.584 -0.112 0.000 1.199 36 A CA 1.962 53.940 52.037 -0.099 0.000 0.621 36 A CB -0.661 18.296 19.000 -0.071 0.000 0.835 36 A HN 0.475 nan 8.150 nan 0.000 0.445 37 E N -0.439 119.683 120.200 -0.131 0.000 2.097 37 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 37 E C 2.041 178.558 176.600 -0.139 0.000 1.000 37 E CA 0.786 57.112 56.400 -0.124 0.000 0.804 37 E CB -0.423 29.166 29.700 -0.184 0.000 0.740 37 E HN 0.432 nan 8.360 nan 0.000 0.454 38 L N 0.503 121.565 121.223 -0.268 0.000 2.012 38 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 38 L C 2.292 179.074 176.870 -0.146 0.000 1.073 38 L CA 1.950 56.624 54.840 -0.277 0.000 0.748 38 L CB -1.302 40.437 42.059 -0.533 0.000 0.891 38 L HN 0.033 nan 8.230 nan 0.000 0.431 39 A N -0.642 122.095 122.820 -0.139 0.000 1.902 39 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 39 A C 2.471 180.027 177.584 -0.045 0.000 1.181 39 A CA 1.801 53.789 52.037 -0.082 0.000 0.623 39 A CB -0.680 18.273 19.000 -0.078 0.000 0.818 39 A HN 0.505 nan 8.150 nan 0.000 0.443 40 A N 0.014 122.807 122.820 -0.045 0.000 1.841 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 40 A C 1.958 179.544 177.584 0.003 0.000 1.199 40 A CA 1.824 53.851 52.037 -0.017 0.000 0.621 40 A CB -0.475 18.517 19.000 -0.012 0.000 0.835 40 A HN 0.310 nan 8.150 nan 0.000 0.445 41 K N 0.148 120.558 120.400 0.016 0.000 2.442 41 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 41 K C 0.547 177.170 176.600 0.037 0.000 1.044 41 K CA 1.439 57.748 56.287 0.036 0.000 0.948 41 K CB -0.625 31.918 32.500 0.071 0.000 0.762 41 K HN 0.731 nan 8.250 nan 0.000 0.472 42 T N -3.505 111.069 114.554 0.033 0.000 3.741 42 T HA 0.281 4.631 4.350 -0.000 0.000 0.242 42 T C 0.664 175.387 174.700 0.037 0.000 1.042 42 T CA -0.181 61.953 62.100 0.056 0.000 1.278 42 T CB 0.387 69.324 68.868 0.114 0.000 0.994 42 T HN 0.162 nan 8.240 nan 0.000 0.594 43 G N 1.071 109.882 108.800 0.020 0.000 2.270 43 G HA2 0.106 4.066 3.960 -0.000 0.000 0.270 43 G HA3 0.106 4.066 3.960 -0.000 0.000 0.270 43 G C 1.388 176.292 174.900 0.007 0.000 0.795 43 G CA 0.302 45.408 45.100 0.010 0.000 1.025 43 G HN 2.047 nan 8.290 nan 0.000 0.457 44 G N -1.234 107.563 108.800 -0.006 0.000 2.179 44 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 44 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 44 G C 1.265 176.162 174.900 -0.004 0.000 1.010 44 G CA 1.112 46.202 45.100 -0.016 0.000 0.736 44 G HN 1.618 nan 8.290 nan 0.000 0.513 45 S N -1.553 114.161 115.700 0.024 0.000 2.501 45 S HA 0.367 4.837 4.470 -0.000 0.000 0.220 45 S C 1.086 175.713 174.600 0.044 0.000 0.997 45 S CA 0.907 59.146 58.200 0.065 0.000 0.919 45 S CB 0.132 63.405 63.200 0.123 0.000 0.778 45 S HN 0.635 nan 8.310 nan 0.000 0.523 46 V N 2.266 122.144 119.914 -0.060 0.000 2.427 46 V HA 0.671 4.791 4.120 -0.000 0.000 0.286 46 V C 0.114 176.062 176.094 -0.244 0.000 1.034 46 V CA -0.424 61.680 62.300 -0.326 0.000 0.893 46 V CB 0.859 32.439 31.823 -0.405 0.000 0.982 46 V HN 0.419 nan 8.190 nan 0.000 0.452 47 E N 3.762 123.809 120.200 -0.255 0.000 2.081 47 E HA 0.563 4.913 4.350 -0.000 0.000 0.281 47 E C -0.671 175.894 176.600 -0.058 0.000 0.986 47 E CA -0.472 55.858 56.400 -0.116 0.000 0.796 47 E CB 1.573 31.234 29.700 -0.065 0.000 1.085 47 E HN 0.571 nan 8.360 nan 0.000 0.398 48 V N 4.327 124.230 119.914 -0.018 0.000 2.334 48 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 48 V C 0.267 176.431 176.094 0.118 0.000 1.040 48 V CA -0.506 61.848 62.300 0.090 0.000 0.866 48 V CB 0.812 32.676 31.823 0.068 0.000 1.019 48 V HN 0.815 nan 8.190 nan 0.000 0.468 49 E N 4.366 124.700 120.200 0.223 0.000 2.089 49 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 49 E C -0.710 175.957 176.600 0.113 0.000 1.023 49 E CA -0.684 55.802 56.400 0.143 0.000 0.819 49 E CB 1.296 31.206 29.700 0.350 0.000 1.076 49 E HN 0.430 nan 8.360 nan 0.000 0.396 50 I N 3.954 124.499 120.570 -0.043 0.000 2.416 50 I HA 0.098 4.268 4.170 -0.000 0.000 0.288 50 I C -0.477 175.545 176.117 -0.157 0.000 1.051 50 I CA 0.095 61.427 61.300 0.053 0.000 1.375 50 I CB -0.024 37.988 38.000 0.020 0.000 1.407 50 I HN 0.334 nan 8.210 nan 0.000 0.516 51 F N 4.591 124.618 119.950 0.128 0.000 2.460 51 F HA 0.362 4.889 4.527 -0.000 0.000 0.341 51 F C 0.495 176.311 175.800 0.027 0.000 1.130 51 F CA -0.903 57.149 58.000 0.088 0.000 0.962 51 F CB 0.962 40.045 39.000 0.138 0.000 1.171 51 F HN 0.370 nan 8.300 nan 0.000 0.436 52 D N 2.257 122.730 120.400 0.122 0.000 2.304 52 D HA 0.460 5.100 4.640 -0.000 0.000 0.247 52 D C -0.863 175.411 176.300 -0.042 0.000 1.089 52 D CA 0.228 54.252 54.000 0.039 0.000 0.910 52 D CB 2.537 43.341 40.800 0.007 0.000 1.199 52 D HN 0.295 nan 8.370 nan 0.000 0.426 53 V N 3.722 123.594 119.914 -0.070 0.000 2.891 53 V HA 0.118 4.238 4.120 -0.000 0.000 0.304 53 V C -1.838 174.223 176.094 -0.054 0.000 1.171 53 V CA -1.595 60.627 62.300 -0.129 0.000 0.943 53 V CB 2.438 34.117 31.823 -0.241 0.000 1.037 53 V HN 0.318 nan 8.190 nan 0.000 0.427 54 P HA -0.117 nan 4.420 nan 0.000 0.208 54 P C 0.388 177.767 177.300 0.132 0.000 0.999 54 P CA 2.142 65.249 63.100 0.010 0.000 0.988 54 P CB 0.081 31.824 31.700 0.071 0.000 0.745 55 G N -4.142 104.807 108.800 0.247 0.000 2.714 55 G HA2 0.486 4.446 3.960 -0.000 0.000 0.292 55 G HA3 0.486 4.446 3.960 -0.000 0.000 0.292 55 G C 0.683 175.719 174.900 0.227 0.000 1.308 55 G CA 0.026 45.349 45.100 0.371 0.000 0.964 55 G HN 0.245 nan 8.290 nan 0.000 0.484 56 A N -0.452 122.498 122.820 0.216 0.000 1.927 56 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 56 A C 2.027 179.703 177.584 0.154 0.000 1.185 56 A CA 2.319 54.444 52.037 0.147 0.000 0.639 56 A CB -0.987 18.091 19.000 0.131 0.000 0.820 56 A HN 0.819 nan 8.150 nan 0.000 0.451 57 Y N 0.696 121.019 120.300 0.038 0.000 2.181 57 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 57 Y C 2.006 177.915 175.900 0.016 0.000 1.179 57 Y CA 2.292 60.404 58.100 0.021 0.000 1.179 57 Y CB -0.224 38.247 38.460 0.019 0.000 0.973 57 Y HN 0.424 nan 8.280 nan 0.000 0.519 58 E N -0.508 119.763 120.200 0.117 0.000 2.511 58 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 58 E C 2.006 178.589 176.600 -0.029 0.000 1.066 58 E CA 0.472 56.885 56.400 0.022 0.000 0.871 58 E CB -0.229 29.491 29.700 0.034 0.000 0.863 58 E HN 0.548 nan 8.360 nan 0.000 0.520 59 I N 0.784 121.337 120.570 -0.028 0.000 2.233 59 I HA -0.128 4.042 4.170 -0.000 0.000 0.243 59 I C -0.804 175.280 176.117 -0.056 0.000 1.093 59 I CA 0.777 62.048 61.300 -0.048 0.000 1.380 59 I CB -1.320 36.648 38.000 -0.053 0.000 1.067 59 I HN 0.082 nan 8.210 nan 0.000 0.413 60 P HA -0.214 nan 4.420 nan 0.000 0.213 60 P C 1.902 179.154 177.300 -0.080 0.000 1.170 60 P CA 1.276 64.319 63.100 -0.095 0.000 0.902 60 P CB -0.043 31.578 31.700 -0.130 0.000 0.789 61 L N -1.343 119.832 121.223 -0.080 0.000 2.042 61 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 61 L C 2.287 179.138 176.870 -0.031 0.000 1.076 61 L CA 2.085 56.892 54.840 -0.055 0.000 0.749 61 L CB -1.598 40.434 42.059 -0.044 0.000 0.893 61 L HN -0.015 nan 8.230 nan 0.000 0.432 62 H N -0.369 118.626 119.070 -0.125 0.000 2.270 62 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 62 H C 2.189 177.382 175.328 -0.225 0.000 1.077 62 H CA 1.944 57.893 56.048 -0.165 0.000 1.294 62 H CB -0.401 29.266 29.762 -0.160 0.000 1.371 62 H HN 0.454 nan 8.280 nan 0.000 0.491 63 A N 0.593 123.357 122.820 -0.092 0.000 2.042 63 A HA -0.293 4.027 4.320 -0.000 0.000 0.222 63 A C 2.236 179.722 177.584 -0.162 0.000 1.167 63 A CA 2.176 54.111 52.037 -0.171 0.000 0.649 63 A CB -0.596 18.328 19.000 -0.126 0.000 0.809 63 A HN 0.528 nan 8.150 nan 0.000 0.457 64 K N -1.183 119.140 120.400 -0.128 0.000 1.995 64 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 64 K C 2.009 178.535 176.600 -0.124 0.000 1.041 64 K CA 1.601 57.826 56.287 -0.103 0.000 0.942 64 K CB -0.479 31.974 32.500 -0.078 0.000 0.731 64 K HN 0.352 nan 8.250 nan 0.000 0.439 65 T N 2.380 116.841 114.554 -0.156 0.000 2.714 65 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 65 T C 1.808 176.398 174.700 -0.183 0.000 1.036 65 T CA 1.715 63.714 62.100 -0.168 0.000 1.148 65 T CB -0.228 68.504 68.868 -0.227 0.000 0.856 65 T HN 0.169 nan 8.240 nan 0.000 0.462 66 L N 0.518 121.568 121.223 -0.288 0.000 2.034 66 L HA 0.048 4.388 4.340 -0.000 0.000 0.203 66 L C 3.164 180.026 176.870 -0.014 0.000 1.074 66 L CA 1.050 55.739 54.840 -0.251 0.000 0.748 66 L CB -0.888 40.755 42.059 -0.694 0.000 0.905 66 L HN 0.230 nan 8.230 nan 0.000 0.439 67 A N 0.451 123.234 122.820 -0.061 0.000 1.971 67 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 67 A C 2.334 179.947 177.584 0.048 0.000 1.182 67 A CA 2.110 54.166 52.037 0.031 0.000 0.649 67 A CB -0.674 18.317 19.000 -0.015 0.000 0.818 67 A HN 0.381 nan 8.150 nan 0.000 0.458 68 R N -0.878 119.628 120.500 0.009 0.000 2.148 68 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 68 R C 2.411 178.727 176.300 0.026 0.000 1.103 68 R CA 1.560 57.666 56.100 0.010 0.000 0.983 68 R CB -0.650 29.643 30.300 -0.012 0.000 0.874 68 R HN 0.817 nan 8.270 nan 0.000 0.451 69 T N -2.810 111.775 114.554 0.052 0.000 2.803 69 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 69 T C 1.743 176.459 174.700 0.026 0.000 1.052 69 T CA 1.417 63.548 62.100 0.052 0.000 1.136 69 T CB -0.143 68.791 68.868 0.111 0.000 0.864 69 T HN 0.443 nan 8.240 nan 0.000 0.467 70 G N 1.309 110.133 108.800 0.041 0.000 2.284 70 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.230 70 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.230 70 G C 1.175 176.048 174.900 -0.046 0.000 1.021 70 G CA 0.410 45.518 45.100 0.012 0.000 0.619 70 G HN 0.536 nan 8.290 nan 0.000 0.510 71 R N -0.476 119.928 120.500 -0.160 0.000 2.139 71 R HA -0.043 4.297 4.340 -0.000 0.000 0.243 71 R C 0.374 176.326 176.300 -0.580 0.000 1.145 71 R CA 1.505 57.333 56.100 -0.454 0.000 0.976 71 R CB -0.222 29.593 30.300 -0.807 0.000 0.866 71 R HN 0.531 nan 8.270 nan 0.000 0.449 72 Y N -1.487 118.850 120.300 0.062 0.000 2.342 72 Y HA 0.349 4.899 4.550 -0.000 0.000 0.334 72 Y C 0.903 176.866 175.900 0.106 0.000 1.067 72 Y CA -0.679 57.472 58.100 0.084 0.000 1.128 72 Y CB 1.337 39.836 38.460 0.066 0.000 1.200 72 Y HN -0.130 nan 8.280 nan 0.000 0.464 73 A N 2.288 125.280 122.820 0.287 0.000 2.016 73 A HA 0.522 4.842 4.320 -0.000 0.000 0.217 73 A C 0.850 178.586 177.584 0.253 0.000 1.162 73 A CA 1.146 53.356 52.037 0.288 0.000 0.662 73 A CB -0.200 19.098 19.000 0.496 0.000 0.812 73 A HN 0.841 nan 8.150 nan 0.000 0.450 74 A N -1.247 121.733 122.820 0.266 0.000 2.605 74 A HA 0.654 4.974 4.320 -0.000 0.000 0.294 74 A C -1.152 176.535 177.584 0.172 0.000 1.062 74 A CA -0.474 51.684 52.037 0.201 0.000 0.682 74 A CB 0.620 19.755 19.000 0.225 0.000 1.278 74 A HN 0.214 nan 8.150 nan 0.000 0.410 75 I N 0.715 121.330 120.570 0.075 0.000 2.646 75 I HA 0.618 4.788 4.170 -0.000 0.000 0.299 75 I C -0.951 175.124 176.117 -0.070 0.000 1.036 75 I CA -1.197 60.092 61.300 -0.019 0.000 1.074 75 I CB 2.274 40.212 38.000 -0.105 0.000 1.258 75 I HN 0.339 nan 8.210 nan 0.000 0.430 76 V N 3.362 123.169 119.914 -0.177 0.000 2.483 76 V HA 0.507 4.627 4.120 -0.000 0.000 0.297 76 V C 0.351 176.129 176.094 -0.527 0.000 1.027 76 V CA -0.594 61.485 62.300 -0.369 0.000 0.855 76 V CB 1.624 33.095 31.823 -0.588 0.000 0.995 76 V HN 0.910 nan 8.190 nan 0.000 0.424 77 G N 3.214 111.786 108.800 -0.381 0.000 2.372 77 G HA2 0.662 4.622 3.960 -0.000 0.000 0.283 77 G HA3 0.662 4.622 3.960 -0.000 0.000 0.283 77 G C -0.322 174.338 174.900 -0.400 0.000 1.177 77 G CA 0.013 44.915 45.100 -0.330 0.000 0.842 77 G HN 1.170 nan 8.290 nan 0.000 0.503 78 A N 0.876 123.467 122.820 -0.382 0.000 2.381 78 A HA 0.972 5.292 4.320 -0.000 0.000 0.299 78 A C -0.126 177.461 177.584 0.006 0.000 1.049 78 A CA 0.047 51.940 52.037 -0.240 0.000 0.715 78 A CB 1.504 20.251 19.000 -0.422 0.000 1.222 78 A HN 2.241 nan 8.150 nan 0.000 0.428 79 A N 1.277 124.186 122.820 0.148 0.000 2.586 79 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 79 A C -1.758 176.062 177.584 0.393 0.000 1.062 79 A CA -0.411 51.771 52.037 0.242 0.000 0.666 79 A CB 0.502 19.603 19.000 0.169 0.000 1.281 79 A HN 1.524 nan 8.150 nan 0.000 0.421 80 F N 1.918 121.944 119.950 0.127 0.000 2.359 80 F HA 0.508 5.035 4.527 -0.000 0.000 0.369 80 F C -0.567 175.179 175.800 -0.089 0.000 1.084 80 F CA -0.695 57.293 58.000 -0.019 0.000 1.096 80 F CB 1.134 39.943 39.000 -0.320 0.000 1.335 80 F HN 0.331 nan 8.300 nan 0.000 0.457 81 V N 7.180 127.036 119.914 -0.097 0.000 2.322 81 V HA 0.155 4.275 4.120 -0.000 0.000 0.258 81 V C 0.148 176.018 176.094 -0.374 0.000 1.074 81 V CA -0.115 62.097 62.300 -0.145 0.000 0.909 81 V CB 0.303 32.114 31.823 -0.019 0.000 1.090 81 V HN 0.466 nan 8.190 nan 0.000 0.486 82 I N 3.316 123.578 120.570 -0.514 0.000 2.676 82 I HA 0.363 4.533 4.170 -0.000 0.000 0.309 82 I C 0.480 176.207 176.117 -0.651 0.000 0.990 82 I CA -0.463 60.421 61.300 -0.693 0.000 1.168 82 I CB 1.550 39.083 38.000 -0.779 0.000 1.343 82 I HN 0.417 nan 8.210 nan 0.000 0.482 83 D N 3.530 123.379 120.400 -0.917 0.000 2.435 83 D HA 0.137 4.777 4.640 -0.000 0.000 0.230 83 D C 1.280 177.380 176.300 -0.335 0.000 1.215 83 D CA 0.084 53.576 54.000 -0.847 0.000 0.947 83 D CB 0.842 41.169 40.800 -0.789 0.000 1.048 83 D HN 0.724 nan 8.370 nan 0.000 0.512 84 G N 2.349 111.036 108.800 -0.188 0.000 2.499 84 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.221 84 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.221 84 G C 1.206 176.075 174.900 -0.053 0.000 1.109 84 G CA 0.733 45.783 45.100 -0.084 0.000 0.749 84 G HN 0.872 nan 8.290 nan 0.000 0.568 85 G N -0.767 107.997 108.800 -0.060 0.000 2.195 85 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 85 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 85 G C 1.105 175.962 174.900 -0.072 0.000 0.984 85 G CA 0.529 45.600 45.100 -0.048 0.000 0.633 85 G HN 0.500 nan 8.290 nan 0.000 0.525 86 I N -1.493 119.023 120.570 -0.090 0.000 3.345 86 I HA 0.338 4.508 4.170 -0.000 0.000 0.258 86 I C 0.891 176.769 176.117 -0.399 0.000 1.134 86 I CA 0.209 61.346 61.300 -0.272 0.000 1.457 86 I CB 0.152 37.973 38.000 -0.298 0.000 1.425 86 I HN 0.087 nan 8.210 nan 0.000 0.461 87 Y N 0.389 120.678 120.300 -0.018 0.000 2.598 87 Y HA 0.540 5.090 4.550 -0.000 0.000 0.340 87 Y C 0.105 176.034 175.900 0.048 0.000 1.038 87 Y CA -1.283 56.822 58.100 0.009 0.000 1.100 87 Y CB 0.575 39.028 38.460 -0.012 0.000 1.281 87 Y HN -0.200 nan 8.280 nan 0.000 0.488 88 R N 1.573 122.235 120.500 0.269 0.000 2.543 88 R HA 0.090 4.430 4.340 -0.000 0.000 0.277 88 R C 0.684 177.106 176.300 0.202 0.000 1.074 88 R CA -0.143 56.085 56.100 0.214 0.000 1.076 88 R CB 0.362 30.760 30.300 0.163 0.000 0.993 88 R HN 0.866 nan 8.270 nan 0.000 0.459 89 H N 2.109 121.153 119.070 -0.042 0.000 2.406 89 H HA -0.057 4.499 4.556 -0.000 0.000 0.304 89 H C 0.883 176.158 175.328 -0.088 0.000 1.042 89 H CA 0.920 56.926 56.048 -0.070 0.000 1.360 89 H CB -0.427 29.259 29.762 -0.127 0.000 1.448 89 H HN 0.738 nan 8.280 nan 0.000 0.553 90 D N 1.254 121.080 120.400 -0.957 0.000 2.218 90 D HA -0.271 4.369 4.640 -0.000 0.000 0.194 90 D C 1.804 177.867 176.300 -0.394 0.000 1.007 90 D CA 1.197 54.755 54.000 -0.738 0.000 0.879 90 D CB -0.965 39.334 40.800 -0.836 0.000 0.918 90 D HN 0.365 nan 8.370 nan 0.000 0.449 91 F N 0.922 120.772 119.950 -0.167 0.000 2.051 91 F HA -0.180 4.347 4.527 -0.000 0.000 0.296 91 F C 2.979 178.754 175.800 -0.041 0.000 1.122 91 F CA 0.942 58.889 58.000 -0.087 0.000 1.201 91 F CB -0.510 38.445 39.000 -0.076 0.000 0.978 91 F HN -0.157 nan 8.300 nan 0.000 0.472 92 V N 0.014 120.019 119.914 0.151 0.000 2.261 92 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 92 V C 2.536 178.703 176.094 0.122 0.000 1.047 92 V CA 1.766 64.150 62.300 0.141 0.000 1.015 92 V CB -1.215 30.637 31.823 0.049 0.000 0.642 92 V HN 0.401 nan 8.190 nan 0.000 0.446 93 A N -0.451 122.388 122.820 0.032 0.000 1.881 93 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 93 A C 2.382 179.964 177.584 -0.003 0.000 1.215 93 A CA 3.107 55.143 52.037 -0.002 0.000 0.648 93 A CB -1.360 17.599 19.000 -0.069 0.000 0.832 93 A HN 0.505 nan 8.150 nan 0.000 0.455 94 T N 0.074 114.612 114.554 -0.026 0.000 2.622 94 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 94 T C 2.230 176.947 174.700 0.029 0.000 1.047 94 T CA 2.210 64.302 62.100 -0.013 0.000 1.159 94 T CB -0.688 68.167 68.868 -0.022 0.000 0.863 94 T HN 0.719 nan 8.240 nan 0.000 0.422 95 A N 0.616 123.486 122.820 0.084 0.000 1.958 95 A HA -0.123 4.197 4.320 -0.000 0.000 0.221 95 A C 2.557 180.156 177.584 0.026 0.000 1.178 95 A CA 1.816 53.908 52.037 0.091 0.000 0.642 95 A CB -1.041 18.097 19.000 0.229 0.000 0.816 95 A HN 0.385 nan 8.150 nan 0.000 0.453 96 V N -0.195 119.746 119.914 0.045 0.000 2.256 96 V HA -0.187 3.933 4.120 -0.000 0.000 0.240 96 V C 2.371 178.453 176.094 -0.022 0.000 1.036 96 V CA 1.724 64.023 62.300 -0.000 0.000 1.008 96 V CB -0.617 31.229 31.823 0.038 0.000 0.648 96 V HN 0.573 nan 8.190 nan 0.000 0.453 97 I N 0.654 121.215 120.570 -0.015 0.000 2.315 97 I HA -0.328 3.842 4.170 -0.000 0.000 0.251 97 I C 2.178 178.278 176.117 -0.028 0.000 1.125 97 I CA 1.982 63.266 61.300 -0.027 0.000 1.392 97 I CB -0.530 37.452 38.000 -0.030 0.000 1.065 97 I HN 0.476 nan 8.210 nan 0.000 0.424 98 N N 0.178 118.865 118.700 -0.022 0.000 2.173 98 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 98 N C 2.035 177.526 175.510 -0.032 0.000 1.025 98 N CA 0.921 53.959 53.050 -0.022 0.000 0.852 98 N CB -0.271 38.209 38.487 -0.011 0.000 0.998 98 N HN 0.359 nan 8.380 nan 0.000 0.427 99 G N 1.667 110.441 108.800 -0.044 0.000 2.491 99 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 99 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 99 G C 1.474 176.337 174.900 -0.060 0.000 1.180 99 G CA 0.897 45.959 45.100 -0.065 0.000 0.774 99 G HN 0.159 nan 8.290 nan 0.000 0.562 100 M N -0.583 118.981 119.600 -0.059 0.000 2.065 100 M HA -0.069 4.411 4.480 -0.000 0.000 0.259 100 M C 2.591 178.864 176.300 -0.045 0.000 1.069 100 M CA 1.991 57.256 55.300 -0.059 0.000 1.110 100 M CB -0.402 32.160 32.600 -0.064 0.000 1.328 100 M HN 0.329 nan 8.290 nan 0.000 0.405 101 M N 0.789 120.366 119.600 -0.037 0.000 2.108 101 M HA -0.285 4.195 4.480 -0.000 0.000 0.257 101 M C 2.081 178.366 176.300 -0.025 0.000 1.071 101 M CA 2.023 57.307 55.300 -0.027 0.000 1.093 101 M CB -0.718 31.868 32.600 -0.022 0.000 1.345 101 M HN 0.326 nan 8.290 nan 0.000 0.403 102 Q N -0.796 118.987 119.800 -0.029 0.000 2.016 102 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 102 Q C 1.909 177.892 176.000 -0.029 0.000 0.978 102 Q CA 2.250 58.037 55.803 -0.027 0.000 0.833 102 Q CB -0.271 28.448 28.738 -0.032 0.000 0.895 102 Q HN 0.442 nan 8.270 nan 0.000 0.427 103 V N 2.080 121.971 119.914 -0.039 0.000 2.453 103 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 103 V C 2.488 178.564 176.094 -0.030 0.000 1.068 103 V CA 2.323 64.599 62.300 -0.040 0.000 1.070 103 V CB -0.815 30.975 31.823 -0.055 0.000 0.664 103 V HN 0.590 nan 8.190 nan 0.000 0.461 104 Q N -0.484 119.301 119.800 -0.026 0.000 2.245 104 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 104 Q C 2.077 178.073 176.000 -0.007 0.000 0.955 104 Q CA 1.381 57.176 55.803 -0.014 0.000 0.870 104 Q CB -0.202 28.529 28.738 -0.012 0.000 0.945 104 Q HN 0.569 nan 8.270 nan 0.000 0.461 105 L N 0.447 121.664 121.223 -0.010 0.000 2.240 105 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 105 L C 2.271 179.137 176.870 -0.007 0.000 1.106 105 L CA 0.871 55.707 54.840 -0.006 0.000 0.793 105 L CB -0.183 41.871 42.059 -0.008 0.000 0.927 105 L HN 0.306 nan 8.230 nan 0.000 0.446 106 E N -0.032 120.161 120.200 -0.011 0.000 2.016 106 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 106 E C 2.088 178.683 176.600 -0.007 0.000 0.985 106 E CA 1.925 58.318 56.400 -0.011 0.000 0.802 106 E CB -0.019 29.670 29.700 -0.017 0.000 0.762 106 E HN 0.487 nan 8.360 nan 0.000 0.448 107 T N -1.625 112.925 114.554 -0.007 0.000 3.088 107 T HA -0.013 4.337 4.350 -0.000 0.000 0.259 107 T C 0.506 175.211 174.700 0.009 0.000 1.122 107 T CA 0.356 62.456 62.100 -0.000 0.000 1.095 107 T CB -0.030 68.837 68.868 -0.002 0.000 0.930 107 T HN 0.153 nan 8.240 nan 0.000 0.508 108 E N 0.066 120.270 120.200 0.007 0.000 2.360 108 E HA -0.128 4.222 4.350 -0.000 0.000 0.238 108 E C -1.066 175.549 176.600 0.024 0.000 1.186 108 E CA 0.174 56.582 56.400 0.013 0.000 0.719 108 E CB -1.694 28.014 29.700 0.012 0.000 1.236 108 E HN 0.479 nan 8.360 nan 0.000 0.386 109 V N 0.544 120.474 119.914 0.026 0.000 2.443 109 V HA 0.286 4.406 4.120 -0.000 0.000 0.293 109 V C -2.101 174.017 176.094 0.040 0.000 1.021 109 V CA -1.740 60.587 62.300 0.045 0.000 0.848 109 V CB 1.841 33.694 31.823 0.051 0.000 0.998 109 V HN -0.019 nan 8.190 nan 0.000 0.424 110 P HA 0.103 nan 4.420 nan 0.000 0.265 110 P C -0.826 176.497 177.300 0.039 0.000 1.187 110 P CA 0.255 63.385 63.100 0.050 0.000 0.766 110 P CB 0.532 32.278 31.700 0.076 0.000 0.820 111 V N 4.975 124.895 119.914 0.011 0.000 2.447 111 V HA 0.234 4.354 4.120 -0.000 0.000 0.292 111 V C -0.104 175.973 176.094 -0.029 0.000 1.021 111 V CA -0.525 61.762 62.300 -0.022 0.000 0.850 111 V CB 1.265 33.062 31.823 -0.044 0.000 1.005 111 V HN 0.313 nan 8.190 nan 0.000 0.426 112 L N 3.019 124.219 121.223 -0.039 0.000 2.379 112 L HA 0.605 4.945 4.340 -0.000 0.000 0.269 112 L C 0.613 177.421 176.870 -0.105 0.000 1.084 112 L CA 0.278 55.091 54.840 -0.044 0.000 0.802 112 L CB 1.657 43.712 42.059 -0.007 0.000 1.175 112 L HN 0.618 nan 8.230 nan 0.000 0.448 113 S N 0.863 116.511 115.700 -0.086 0.000 2.433 113 S HA 0.569 5.039 4.470 -0.000 0.000 0.310 113 S C -0.121 174.405 174.600 -0.123 0.000 1.097 113 S CA -0.546 57.590 58.200 -0.106 0.000 1.103 113 S CB 0.696 63.854 63.200 -0.070 0.000 0.992 113 S HN 0.357 nan 8.310 nan 0.000 0.469 114 V N 5.680 125.494 119.914 -0.166 0.000 2.909 114 V HA 0.252 4.372 4.120 -0.000 0.000 0.362 114 V C -0.396 175.638 176.094 -0.101 0.000 1.356 114 V CA -0.325 61.871 62.300 -0.174 0.000 1.195 114 V CB 0.883 32.571 31.823 -0.225 0.000 1.256 114 V HN 0.699 nan 8.190 nan 0.000 0.567 115 V N 3.956 123.831 119.914 -0.066 0.000 2.258 115 V HA 0.346 4.466 4.120 -0.000 0.000 0.258 115 V C -0.123 175.980 176.094 0.015 0.000 1.121 115 V CA -0.144 62.159 62.300 0.005 0.000 0.942 115 V CB 0.912 32.724 31.823 -0.017 0.000 1.170 115 V HN 0.241 nan 8.190 nan 0.000 0.487 116 L N 3.773 125.045 121.223 0.082 0.000 2.325 116 L HA 0.577 4.917 4.340 -0.000 0.000 0.279 116 L C 0.497 177.389 176.870 0.037 0.000 1.054 116 L CA 0.225 55.102 54.840 0.062 0.000 0.804 116 L CB 1.583 43.676 42.059 0.058 0.000 1.200 116 L HN 0.432 nan 8.230 nan 0.000 0.436 117 T N 3.823 118.330 114.554 -0.078 0.000 2.912 117 T HA 0.369 4.719 4.350 -0.000 0.000 0.326 117 T C -2.225 172.322 174.700 -0.255 0.000 1.080 117 T CA -0.978 61.008 62.100 -0.190 0.000 1.000 117 T CB 1.267 70.076 68.868 -0.099 0.000 1.008 117 T HN 0.396 nan 8.240 nan 0.000 0.473 118 P HA 0.156 nan 4.420 nan 0.000 0.271 118 P C 0.725 177.867 177.300 -0.264 0.000 1.218 118 P CA -0.272 62.669 63.100 -0.265 0.000 0.780 118 P CB 1.033 32.430 31.700 -0.506 0.000 0.901 119 H N 0.841 119.861 119.070 -0.083 0.000 2.319 119 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 119 H C 0.890 175.934 175.328 -0.474 0.000 1.092 119 H CA 1.545 57.481 56.048 -0.188 0.000 1.302 119 H CB 0.215 29.963 29.762 -0.023 0.000 1.373 119 H HN 0.556 nan 8.280 nan 0.000 0.497 120 H N -1.589 117.518 119.070 0.061 0.000 3.048 120 H HA 0.359 4.915 4.556 -0.000 0.000 0.296 120 H C 0.452 175.593 175.328 -0.312 0.000 1.508 120 H CA 0.196 56.216 56.048 -0.046 0.000 1.250 120 H CB 2.031 31.847 29.762 0.090 0.000 1.896 120 H HN 0.335 nan 8.280 nan 0.000 0.604 121 S N -1.898 113.951 115.700 0.248 0.000 4.096 121 S HA -0.155 4.315 4.470 -0.000 0.000 0.650 121 S C 0.850 175.562 174.600 0.188 0.000 1.154 121 S CA 0.628 58.919 58.200 0.151 0.000 1.313 121 S CB -1.058 62.180 63.200 0.064 0.000 0.336 121 S HN 0.998 nan 8.310 nan 0.000 1.523 122 K N 0.440 120.912 120.400 0.120 0.000 2.076 122 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 122 K C 2.026 178.740 176.600 0.190 0.000 1.051 122 K CA 2.213 58.581 56.287 0.135 0.000 0.949 122 K CB -1.496 31.046 32.500 0.070 0.000 0.726 122 K HN 0.815 nan 8.250 nan 0.000 0.443 123 E N -0.053 120.227 120.200 0.132 0.000 2.038 123 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 123 E C 2.033 178.798 176.600 0.275 0.000 1.000 123 E CA 1.753 58.233 56.400 0.134 0.000 0.803 123 E CB -0.397 29.310 29.700 0.012 0.000 0.750 123 E HN 0.822 nan 8.360 nan 0.000 0.448 124 H N -1.304 117.924 119.070 0.264 0.000 2.256 124 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 124 H C 2.209 177.854 175.328 0.529 0.000 1.071 124 H CA 1.474 57.764 56.048 0.404 0.000 1.280 124 H CB -0.120 29.887 29.762 0.409 0.000 1.370 124 H HN 0.233 nan 8.280 nan 0.000 0.490 125 H N 0.429 119.802 119.070 0.504 0.000 2.321 125 H HA -0.172 4.384 4.556 -0.000 0.000 0.295 125 H C 1.751 177.271 175.328 0.321 0.000 1.102 125 H CA 2.243 58.518 56.048 0.379 0.000 1.266 125 H CB -0.122 29.788 29.762 0.247 0.000 1.363 125 H HN 0.336 nan 8.280 nan 0.000 0.492 126 D N -0.814 119.814 120.400 0.379 0.000 2.084 126 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 126 D C 1.900 178.336 176.300 0.227 0.000 0.990 126 D CA 1.280 55.436 54.000 0.259 0.000 0.826 126 D CB -0.479 40.444 40.800 0.204 0.000 0.971 126 D HN 0.354 nan 8.370 nan 0.000 0.453 127 F N 0.288 120.302 119.950 0.107 0.000 2.025 127 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 127 F C 1.942 177.710 175.800 -0.052 0.000 1.132 127 F CA 1.605 59.589 58.000 -0.028 0.000 1.191 127 F CB -0.617 38.272 39.000 -0.185 0.000 0.963 127 F HN -0.047 nan 8.300 nan 0.000 0.481 128 F N -0.595 119.519 119.950 0.273 0.000 2.216 128 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 128 F C 2.530 178.263 175.800 -0.111 0.000 1.085 128 F CA 1.617 59.669 58.000 0.085 0.000 1.326 128 F CB -0.993 38.011 39.000 0.008 0.000 1.027 128 F HN 0.173 nan 8.300 nan 0.000 0.497 129 H N 0.082 119.098 119.070 -0.090 0.000 2.387 129 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 129 H C 2.106 177.401 175.328 -0.055 0.000 1.099 129 H CA 1.575 57.530 56.048 -0.154 0.000 1.315 129 H CB -0.120 29.573 29.762 -0.115 0.000 1.380 129 H HN 0.163 nan 8.280 nan 0.000 0.513 130 A N -0.006 122.792 122.820 -0.036 0.000 1.840 130 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 130 A C 2.320 179.810 177.584 -0.157 0.000 1.198 130 A CA 1.440 53.403 52.037 -0.123 0.000 0.608 130 A CB -1.046 17.851 19.000 -0.172 0.000 0.839 130 A HN 0.631 nan 8.150 nan 0.000 0.443 131 H N -1.385 117.500 119.070 -0.308 0.000 2.390 131 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 131 H C 1.757 177.076 175.328 -0.016 0.000 1.106 131 H CA 1.880 57.794 56.048 -0.224 0.000 1.297 131 H CB -0.349 29.220 29.762 -0.323 0.000 1.375 131 H HN 0.454 nan 8.280 nan 0.000 0.509 132 F N 1.019 120.977 119.950 0.013 0.000 2.307 132 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 132 F C 2.697 178.470 175.800 -0.046 0.000 1.076 132 F CA 1.660 59.654 58.000 -0.011 0.000 1.383 132 F CB -0.450 38.483 39.000 -0.112 0.000 1.055 132 F HN 0.266 nan 8.300 nan 0.000 0.526 133 K N 0.035 120.455 120.400 0.033 0.000 2.007 133 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 133 K C 2.119 178.686 176.600 -0.055 0.000 1.047 133 K CA 1.564 57.832 56.287 -0.031 0.000 0.937 133 K CB -1.453 30.999 32.500 -0.080 0.000 0.718 133 K HN 0.129 nan 8.250 nan 0.000 0.438 134 V N 1.984 121.830 119.914 -0.113 0.000 2.453 134 V HA -0.308 3.812 4.120 -0.000 0.000 0.252 134 V C 2.353 178.400 176.094 -0.078 0.000 1.068 134 V CA 2.053 64.264 62.300 -0.147 0.000 1.070 134 V CB -0.410 31.213 31.823 -0.333 0.000 0.664 134 V HN 0.513 nan 8.190 nan 0.000 0.461 135 K N 0.672 121.046 120.400 -0.043 0.000 2.062 135 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 135 K C 2.342 178.933 176.600 -0.014 0.000 1.051 135 K CA 1.387 57.646 56.287 -0.047 0.000 0.941 135 K CB -1.137 31.249 32.500 -0.190 0.000 0.719 135 K HN 0.499 nan 8.250 nan 0.000 0.440 136 G N 1.580 110.395 108.800 0.025 0.000 2.469 136 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 136 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 136 G C 1.738 176.727 174.900 0.148 0.000 1.136 136 G CA 0.991 46.185 45.100 0.156 0.000 0.759 136 G HN 0.105 nan 8.290 nan 0.000 0.562 137 V N 0.887 120.785 119.914 -0.026 0.000 2.233 137 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 137 V C 2.704 178.609 176.094 -0.316 0.000 1.050 137 V CA 2.398 64.566 62.300 -0.221 0.000 1.010 137 V CB -0.658 31.033 31.823 -0.220 0.000 0.637 137 V HN 0.507 nan 8.190 nan 0.000 0.444 138 E N 0.240 120.368 120.200 -0.121 0.000 2.160 138 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 138 E C 2.255 178.909 176.600 0.089 0.000 0.991 138 E CA 1.291 57.692 56.400 0.002 0.000 0.810 138 E CB -0.346 29.382 29.700 0.047 0.000 0.742 138 E HN 0.624 nan 8.360 nan 0.000 0.466 139 A N 1.550 124.459 122.820 0.148 0.000 1.898 139 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 139 A C 2.404 180.316 177.584 0.545 0.000 1.181 139 A CA 1.592 53.801 52.037 0.287 0.000 0.620 139 A CB -0.570 18.560 19.000 0.216 0.000 0.819 139 A HN 0.294 nan 8.150 nan 0.000 0.442 140 A N -0.617 122.449 122.820 0.410 0.000 1.877 140 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 140 A C 1.917 179.584 177.584 0.139 0.000 1.186 140 A CA 1.649 53.693 52.037 0.013 0.000 0.620 140 A CB -1.104 17.704 19.000 -0.319 0.000 0.822 140 A HN 0.749 nan 8.150 nan 0.000 0.443 141 H N -0.758 118.367 119.070 0.091 0.000 2.387 141 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 141 H C 2.473 177.856 175.328 0.091 0.000 1.099 141 H CA 0.742 56.832 56.048 0.069 0.000 1.315 141 H CB 0.036 29.831 29.762 0.055 0.000 1.380 141 H HN 0.579 nan 8.280 nan 0.000 0.513 142 A N 1.195 124.163 122.820 0.246 0.000 1.854 142 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 142 A C 2.588 180.283 177.584 0.184 0.000 1.192 142 A CA 1.127 53.272 52.037 0.180 0.000 0.611 142 A CB -0.973 18.118 19.000 0.151 0.000 0.832 142 A HN 0.439 nan 8.150 nan 0.000 0.442 143 A N 0.130 123.099 122.820 0.247 0.000 1.869 143 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 143 A C 2.212 179.930 177.584 0.224 0.000 1.203 143 A CA 1.834 54.032 52.037 0.268 0.000 0.638 143 A CB -0.889 18.350 19.000 0.398 0.000 0.831 143 A HN 0.493 nan 8.150 nan 0.000 0.450 144 L N -1.202 120.143 121.223 0.204 0.000 1.970 144 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 144 L C 2.978 179.913 176.870 0.109 0.000 1.071 144 L CA 2.105 57.047 54.840 0.170 0.000 0.751 144 L CB -0.799 41.347 42.059 0.146 0.000 0.889 144 L HN 0.614 nan 8.230 nan 0.000 0.432 145 Q N -0.033 119.828 119.800 0.102 0.000 2.077 145 Q HA -0.287 4.053 4.340 -0.000 0.000 0.206 145 Q C 2.237 178.271 176.000 0.057 0.000 0.989 145 Q CA 2.202 58.043 55.803 0.065 0.000 0.853 145 Q CB -0.125 28.653 28.738 0.068 0.000 0.907 145 Q HN 0.418 nan 8.270 nan 0.000 0.418 146 I N -0.508 120.109 120.570 0.078 0.000 2.406 146 I HA -0.164 4.006 4.170 -0.000 0.000 0.249 146 I C 1.943 178.096 176.117 0.060 0.000 1.122 146 I CA 0.757 62.096 61.300 0.065 0.000 1.431 146 I CB -0.127 37.917 38.000 0.075 0.000 1.087 146 I HN 0.039 nan 8.210 nan 0.000 0.424 147 V N -0.022 119.944 119.914 0.086 0.000 2.392 147 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 147 V C 2.679 178.766 176.094 -0.012 0.000 1.059 147 V CA 2.043 64.383 62.300 0.068 0.000 1.051 147 V CB -0.985 30.921 31.823 0.139 0.000 0.658 147 V HN 0.616 nan 8.190 nan 0.000 0.455 148 S N -0.174 115.516 115.700 -0.017 0.000 2.349 148 S HA -0.261 4.209 4.470 -0.000 0.000 0.216 148 S C 2.057 176.641 174.600 -0.027 0.000 1.033 148 S CA 1.932 60.104 58.200 -0.047 0.000 1.021 148 S CB -0.397 62.786 63.200 -0.029 0.000 0.968 148 S HN 0.574 nan 8.310 nan 0.000 0.426 149 E N 1.153 121.350 120.200 -0.005 0.000 2.136 149 E HA -0.184 4.166 4.350 -0.000 0.000 0.202 149 E C 2.293 178.891 176.600 -0.002 0.000 1.019 149 E CA 1.624 58.024 56.400 -0.001 0.000 0.819 149 E CB -0.282 29.424 29.700 0.011 0.000 0.739 149 E HN 0.541 nan 8.360 nan 0.000 0.458 150 R N -0.439 120.063 120.500 0.003 0.000 2.073 150 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 150 R C 2.621 178.916 176.300 -0.008 0.000 1.134 150 R CA 1.581 57.683 56.100 0.004 0.000 0.952 150 R CB -0.535 29.774 30.300 0.015 0.000 0.850 150 R HN 0.321 nan 8.270 nan 0.000 0.433 151 S N 0.720 116.406 115.700 -0.023 0.000 2.428 151 S HA -0.109 4.361 4.470 -0.000 0.000 0.230 151 S C 1.971 176.553 174.600 -0.030 0.000 1.014 151 S CA 0.562 58.742 58.200 -0.034 0.000 0.957 151 S CB -0.219 62.942 63.200 -0.065 0.000 0.784 151 S HN 0.234 nan 8.310 nan 0.000 0.499 152 R N 0.767 121.250 120.500 -0.027 0.000 2.200 152 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 152 R C 1.444 177.735 176.300 -0.015 0.000 1.127 152 R CA 1.114 57.201 56.100 -0.022 0.000 0.989 152 R CB -0.341 29.949 30.300 -0.017 0.000 0.869 152 R HN 0.540 nan 8.270 nan 0.000 0.459 153 I N 0.274 120.837 120.570 -0.011 0.000 4.785 153 I HA 0.073 4.243 4.170 -0.000 0.000 0.227 153 I C 1.418 177.530 176.117 -0.008 0.000 0.968 153 I CA 0.206 61.502 61.300 -0.007 0.000 1.561 153 I CB -0.919 37.079 38.000 -0.003 0.000 1.418 153 I HN 0.056 nan 8.210 nan 0.000 0.449 154 A N 0.000 122.816 122.820 -0.006 0.000 2.254 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 154 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 154 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486