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 2h17_1_A DATA FIRST_RESID 16 DATA SEQUENCE EHKVIIVGLD NAGKTTILYQ FSMNEVVHTS PTIGSNVEEI VINNTRFLMW DATA SEQUENCE DIGGQESLRS SWNTYYTNTE FVIVVVDSTD RERISVTREE LYKMLAHEDL DATA SEQUENCE RKAGLLIFAN KQDVKECMTV AEISQFLKLT SIKDHQWHIQ ACCALTGEGL DATA SEQUENCE CQGLEWMMSR 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.403 176.600 -0.328 0.000 1.382 16 E CA 0.000 56.295 56.400 -0.174 0.000 0.976 16 E CB 0.000 29.578 29.700 -0.203 0.000 0.812 17 H N 1.143 120.197 119.070 -0.026 0.000 2.529 17 H HA 0.629 5.191 4.556 0.010 0.000 0.348 17 H C -1.002 174.284 175.328 -0.069 0.000 1.152 17 H CA -0.678 55.346 56.048 -0.040 0.000 1.202 17 H CB 2.000 31.732 29.762 -0.049 0.000 1.562 17 H HN 0.026 nan 8.280 nan 0.000 0.515 18 K N 2.414 122.865 120.400 0.085 0.000 2.463 18 K HA 0.476 4.802 4.320 0.011 0.000 0.255 18 K C -1.664 174.945 176.600 0.015 0.000 0.942 18 K CA -0.560 55.742 56.287 0.026 0.000 0.814 18 K CB 1.260 33.802 32.500 0.070 0.000 1.122 18 K HN 0.273 nan 8.250 nan 0.000 0.425 19 V N 5.719 125.587 119.914 -0.076 0.000 2.656 19 V HA 0.467 4.594 4.120 0.011 0.000 0.307 19 V C -0.255 175.869 176.094 0.050 0.000 1.051 19 V CA -0.892 61.399 62.300 -0.014 0.000 0.893 19 V CB 1.890 33.604 31.823 -0.181 0.000 0.999 19 V HN 0.727 nan 8.190 nan 0.000 0.426 20 I N 5.112 125.717 120.570 0.058 0.000 2.392 20 I HA 0.496 4.672 4.170 0.011 0.000 0.295 20 I C -0.643 175.407 176.117 -0.113 0.000 0.985 20 I CA -0.359 60.898 61.300 -0.070 0.000 1.221 20 I CB 1.437 39.357 38.000 -0.133 0.000 1.366 20 I HN 0.418 nan 8.210 nan 0.000 0.467 21 I N 7.416 127.855 120.570 -0.217 0.000 2.439 21 I HA 0.425 4.602 4.170 0.011 0.000 0.285 21 I C -0.452 175.392 176.117 -0.455 0.000 1.021 21 I CA -0.758 60.428 61.300 -0.191 0.000 1.091 21 I CB 1.677 39.664 38.000 -0.022 0.000 1.242 21 I HN 0.282 nan 8.210 nan 0.000 0.439 22 V N 2.409 122.048 119.914 -0.458 0.000 3.102 22 V HA 1.130 5.257 4.120 0.011 0.000 0.312 22 V C -0.179 175.740 176.094 -0.293 0.000 1.135 22 V CA -0.500 61.460 62.300 -0.567 0.000 1.022 22 V CB 1.836 33.187 31.823 -0.787 0.000 1.056 22 V HN 0.975 nan 8.190 nan 0.000 0.436 23 G N 0.690 109.348 108.800 -0.237 0.000 2.340 23 G HA2 0.401 4.367 3.960 0.011 0.000 0.300 23 G HA3 0.401 4.367 3.960 0.011 0.000 0.300 23 G C -1.352 173.503 174.900 -0.075 0.000 1.488 23 G CA -0.905 44.120 45.100 -0.125 0.000 0.878 23 G HN 1.050 nan 8.290 nan 0.000 0.618 24 L N 1.498 122.700 121.223 -0.035 0.000 2.499 24 L HA 0.160 4.506 4.340 0.011 0.000 0.281 24 L C 0.992 177.853 176.870 -0.014 0.000 1.234 24 L CA -0.430 54.407 54.840 -0.005 0.000 0.839 24 L CB 0.252 42.311 42.059 0.001 0.000 1.104 24 L HN 0.775 nan 8.230 nan 0.000 0.500 25 D N 1.949 122.353 120.400 0.007 0.000 2.571 25 D HA -0.187 4.459 4.640 0.011 0.000 0.231 25 D C 0.542 176.831 176.300 -0.017 0.000 1.133 25 D CA 0.265 54.265 54.000 0.000 0.000 0.862 25 D CB 0.231 41.042 40.800 0.017 0.000 1.179 25 D HN 0.724 nan 8.370 nan 0.000 0.474 26 N N 0.431 119.114 118.700 -0.029 0.000 2.948 26 N HA -0.255 4.491 4.740 0.011 0.000 0.239 26 N C 0.911 176.391 175.510 -0.051 0.000 0.954 26 N CA 1.505 54.532 53.050 -0.039 0.000 0.941 26 N CB -1.234 37.235 38.487 -0.031 0.000 1.101 26 N HN 0.562 nan 8.380 nan 0.000 0.579 27 A N -0.193 122.594 122.820 -0.055 0.000 2.014 27 A HA 0.446 4.772 4.320 0.011 0.000 0.218 27 A C 1.889 179.424 177.584 -0.082 0.000 1.163 27 A CA 1.923 53.923 52.037 -0.062 0.000 0.652 27 A CB -0.413 18.551 19.000 -0.060 0.000 0.808 27 A HN 1.532 nan 8.150 nan 0.000 0.449 28 G N -1.472 107.270 108.800 -0.097 0.000 2.173 28 G HA2 -0.157 3.810 3.960 0.011 0.000 0.142 28 G HA3 -0.157 3.810 3.960 0.011 0.000 0.142 28 G C 0.770 175.571 174.900 -0.165 0.000 1.019 28 G CA 0.464 45.486 45.100 -0.130 0.000 0.699 28 G HN 0.416 nan 8.290 nan 0.000 0.495 29 K N -0.311 120.003 120.400 -0.144 0.000 2.009 29 K HA -0.081 4.245 4.320 0.011 0.000 0.210 29 K C 2.486 178.971 176.600 -0.192 0.000 1.049 29 K CA 1.850 58.036 56.287 -0.168 0.000 0.929 29 K CB -0.328 32.090 32.500 -0.137 0.000 0.714 29 K HN 0.234 nan 8.250 nan 0.000 0.440 30 T N 0.475 114.944 114.554 -0.140 0.000 2.821 30 T HA -0.097 4.260 4.350 0.011 0.000 0.267 30 T C 1.774 176.401 174.700 -0.122 0.000 1.046 30 T CA 1.668 63.698 62.100 -0.117 0.000 1.139 30 T CB -0.254 68.570 68.868 -0.073 0.000 0.871 30 T HN 0.261 nan 8.240 nan 0.000 0.454 31 T N 2.027 116.496 114.554 -0.142 0.000 2.720 31 T HA -0.023 4.334 4.350 0.011 0.000 0.268 31 T C 1.843 176.422 174.700 -0.203 0.000 1.037 31 T CA 1.277 63.293 62.100 -0.141 0.000 1.144 31 T CB -0.336 68.441 68.868 -0.153 0.000 0.864 31 T HN 0.379 nan 8.240 nan 0.000 0.444 32 I N 0.696 121.058 120.570 -0.347 0.000 2.179 32 I HA -0.142 4.034 4.170 0.011 0.000 0.242 32 I C 2.334 177.986 176.117 -0.775 0.000 1.088 32 I CA 1.256 62.182 61.300 -0.624 0.000 1.357 32 I CB -0.413 37.152 38.000 -0.725 0.000 1.051 32 I HN 0.199 nan 8.210 nan 0.000 0.409 33 L N -0.681 120.207 121.223 -0.557 0.000 2.083 33 L HA -0.264 4.082 4.340 0.011 0.000 0.209 33 L C 2.688 179.422 176.870 -0.227 0.000 1.083 33 L CA 1.463 56.027 54.840 -0.460 0.000 0.752 33 L CB -0.782 41.077 42.059 -0.333 0.000 0.899 33 L HN 0.262 nan 8.230 nan 0.000 0.433 34 Y N 0.970 121.131 120.300 -0.232 0.000 2.114 34 Y HA -0.330 4.226 4.550 0.011 0.000 0.282 34 Y C 2.897 178.734 175.900 -0.104 0.000 1.165 34 Y CA 1.722 59.741 58.100 -0.135 0.000 1.148 34 Y CB -0.132 38.256 38.460 -0.120 0.000 0.972 34 Y HN 0.167 nan 8.280 nan 0.000 0.504 35 Q N -0.704 119.055 119.800 -0.069 0.000 2.061 35 Q HA -0.195 4.152 4.340 0.011 0.000 0.204 35 Q C 2.190 178.195 176.000 0.008 0.000 0.984 35 Q CA 1.622 57.385 55.803 -0.067 0.000 0.846 35 Q CB -0.820 27.859 28.738 -0.099 0.000 0.902 35 Q HN 0.484 nan 8.270 nan 0.000 0.421 36 F N 1.077 120.924 119.950 -0.171 0.000 2.202 36 F HA -0.141 4.392 4.527 0.010 0.000 0.301 36 F C 2.617 178.329 175.800 -0.146 0.000 1.082 36 F CA 1.366 59.278 58.000 -0.147 0.000 1.313 36 F CB -1.188 37.684 39.000 -0.214 0.000 1.024 36 F HN 0.119 nan 8.300 nan 0.000 0.495 37 S N -1.014 114.665 115.700 -0.034 0.000 2.527 37 S HA -0.002 4.475 4.470 0.011 0.000 0.222 37 S C 0.940 175.430 174.600 -0.183 0.000 0.985 37 S CA -0.144 57.986 58.200 -0.117 0.000 0.921 37 S CB -0.573 62.516 63.200 -0.187 0.000 0.772 37 S HN 0.179 nan 8.310 nan 0.000 0.529 38 M N 2.374 121.840 119.600 -0.222 0.000 2.246 38 M HA 0.159 4.646 4.480 0.011 0.000 0.350 38 M C 0.134 176.381 176.300 -0.089 0.000 1.406 38 M CA 0.482 55.663 55.300 -0.199 0.000 1.089 38 M CB -0.368 32.134 32.600 -0.163 0.000 1.782 38 M HN 0.421 nan 8.290 nan 0.000 0.457 39 N N 0.386 119.044 118.700 -0.070 0.000 2.782 39 N HA -0.170 4.576 4.740 0.011 0.000 0.251 39 N C -1.178 174.321 175.510 -0.019 0.000 1.101 39 N CA 0.691 53.722 53.050 -0.032 0.000 0.764 39 N CB -0.673 37.802 38.487 -0.020 0.000 1.122 39 N HN 0.575 nan 8.380 nan 0.000 0.561 40 E N -0.437 119.750 120.200 -0.023 0.000 2.378 40 E HA 0.511 4.868 4.350 0.011 0.000 0.265 40 E C -0.180 176.428 176.600 0.014 0.000 0.932 40 E CA -0.854 55.547 56.400 0.002 0.000 0.795 40 E CB 1.552 31.258 29.700 0.011 0.000 1.296 40 E HN -0.058 nan 8.360 nan 0.000 0.438 41 V N 1.008 120.945 119.914 0.039 0.000 2.488 41 V HA 0.323 4.450 4.120 0.011 0.000 0.277 41 V C 0.166 176.311 176.094 0.086 0.000 1.046 41 V CA -0.475 61.862 62.300 0.062 0.000 0.986 41 V CB 1.104 32.971 31.823 0.073 0.000 0.989 41 V HN 0.371 nan 8.190 nan 0.000 0.475 42 V N 5.842 125.813 119.914 0.095 0.000 2.808 42 V HA 0.833 4.960 4.120 0.011 0.000 0.308 42 V C -1.034 175.159 176.094 0.165 0.000 1.099 42 V CA -0.324 62.033 62.300 0.094 0.000 0.920 42 V CB 2.188 34.030 31.823 0.032 0.000 1.014 42 V HN 1.231 nan 8.190 nan 0.000 0.425 43 H N 1.227 120.333 119.070 0.060 0.000 3.046 43 H HA 0.676 5.239 4.556 0.011 0.000 0.361 43 H C -0.924 174.445 175.328 0.069 0.000 1.235 43 H CA -0.580 55.502 56.048 0.057 0.000 1.146 43 H CB 1.668 31.460 29.762 0.050 0.000 1.859 43 H HN 0.457 nan 8.280 nan 0.000 0.548 44 T N 2.137 116.735 114.554 0.074 0.000 2.779 44 T HA 0.201 4.558 4.350 0.011 0.000 0.296 44 T C 0.147 174.917 174.700 0.116 0.000 0.938 44 T CA -0.171 61.950 62.100 0.036 0.000 1.119 44 T CB 0.520 69.434 68.868 0.077 0.000 0.891 44 T HN 0.601 nan 8.240 nan 0.000 0.526 45 S N 4.445 120.148 115.700 0.005 0.000 2.475 45 S HA 0.392 4.868 4.470 0.011 0.000 0.281 45 S C -2.374 172.296 174.600 0.118 0.000 1.198 45 S CA -1.728 56.547 58.200 0.125 0.000 1.063 45 S CB 0.219 63.466 63.200 0.079 0.000 0.972 45 S HN 0.335 nan 8.310 nan 0.000 0.486 46 P HA 0.171 nan 4.420 nan 0.000 0.267 46 P C -0.719 176.647 177.300 0.111 0.000 1.205 46 P CA -0.107 63.056 63.100 0.106 0.000 0.765 46 P CB 0.498 32.255 31.700 0.095 0.000 0.828 47 T N -0.119 114.500 114.554 0.108 0.000 2.856 47 T HA 0.386 4.743 4.350 0.011 0.000 0.283 47 T C 1.033 175.803 174.700 0.118 0.000 1.008 47 T CA -0.829 61.353 62.100 0.137 0.000 0.997 47 T CB 1.033 69.984 68.868 0.139 0.000 0.992 47 T HN 0.241 nan 8.240 nan 0.000 0.454 48 I N 1.766 122.410 120.570 0.124 0.000 2.208 48 I HA 0.053 4.230 4.170 0.011 0.000 0.245 48 I C 1.507 177.671 176.117 0.079 0.000 1.097 48 I CA 1.351 62.702 61.300 0.085 0.000 1.363 48 I CB -0.512 37.527 38.000 0.064 0.000 1.051 48 I HN 0.916 nan 8.210 nan 0.000 0.413 49 G N -1.328 107.535 108.800 0.105 0.000 2.543 49 G HA2 0.214 4.181 3.960 0.011 0.000 0.290 49 G HA3 0.214 4.181 3.960 0.011 0.000 0.290 49 G C 0.379 175.325 174.900 0.076 0.000 1.310 49 G CA -0.024 45.125 45.100 0.082 0.000 1.025 49 G HN 0.248 nan 8.290 nan 0.000 0.502 50 S N -0.059 115.680 115.700 0.065 0.000 2.539 50 S HA 0.017 4.494 4.470 0.011 0.000 0.221 50 S C 1.918 176.568 174.600 0.084 0.000 0.987 50 S CA -0.099 58.141 58.200 0.066 0.000 0.929 50 S CB 0.056 63.286 63.200 0.051 0.000 0.832 50 S HN 0.716 nan 8.310 nan 0.000 0.492 51 N N 1.783 120.539 118.700 0.093 0.000 2.148 51 N HA -0.026 4.721 4.740 0.011 0.000 0.186 51 N C 0.534 176.139 175.510 0.158 0.000 1.031 51 N CA 0.794 53.924 53.050 0.134 0.000 0.848 51 N CB -0.565 37.990 38.487 0.113 0.000 1.005 51 N HN 0.175 nan 8.380 nan 0.000 0.427 52 V N 0.651 120.623 119.914 0.096 0.000 2.532 52 V HA 0.301 4.428 4.120 0.011 0.000 0.295 52 V C -0.147 175.982 176.094 0.058 0.000 1.041 52 V CA -0.836 61.505 62.300 0.068 0.000 0.926 52 V CB 1.608 33.296 31.823 -0.225 0.000 0.992 52 V HN 0.270 nan 8.190 nan 0.000 0.457 53 E N 2.336 122.585 120.200 0.082 0.000 2.171 53 E HA 0.415 4.772 4.350 0.011 0.000 0.271 53 E C -0.855 175.775 176.600 0.051 0.000 0.916 53 E CA -0.522 55.914 56.400 0.060 0.000 0.774 53 E CB 1.507 31.243 29.700 0.060 0.000 1.128 53 E HN 0.771 nan 8.360 nan 0.000 0.403 54 E N 5.292 125.520 120.200 0.046 0.000 2.113 54 E HA 0.270 4.626 4.350 0.011 0.000 0.273 54 E C -0.932 175.692 176.600 0.040 0.000 0.924 54 E CA -0.691 55.742 56.400 0.055 0.000 0.764 54 E CB 0.713 30.449 29.700 0.060 0.000 1.104 54 E HN 0.390 nan 8.360 nan 0.000 0.406 55 I N 5.358 125.974 120.570 0.076 0.000 2.382 55 I HA 0.247 4.424 4.170 0.011 0.000 0.286 55 I C -0.414 175.762 176.117 0.098 0.000 1.002 55 I CA -0.869 60.459 61.300 0.047 0.000 1.135 55 I CB 1.317 39.352 38.000 0.058 0.000 1.288 55 I HN 0.315 nan 8.210 nan 0.000 0.448 56 V N 7.638 127.493 119.914 -0.098 0.000 2.383 56 V HA 0.451 4.577 4.120 0.011 0.000 0.275 56 V C 0.275 176.394 176.094 0.041 0.000 1.036 56 V CA -0.388 61.882 62.300 -0.051 0.000 0.889 56 V CB 1.805 33.490 31.823 -0.230 0.000 0.985 56 V HN 0.432 nan 8.190 nan 0.000 0.459 57 I N 5.830 126.514 120.570 0.190 0.000 2.411 57 I HA 0.446 4.623 4.170 0.011 0.000 0.284 57 I C 0.443 176.652 176.117 0.153 0.000 1.012 57 I CA -0.351 61.058 61.300 0.182 0.000 1.119 57 I CB 1.338 39.496 38.000 0.263 0.000 1.261 57 I HN 0.701 nan 8.210 nan 0.000 0.448 58 N N 4.285 123.053 118.700 0.113 0.000 1.347 58 N HA -0.320 4.427 4.740 0.011 0.000 0.141 58 N C 0.436 176.001 175.510 0.092 0.000 0.677 58 N CA 1.746 54.851 53.050 0.093 0.000 1.016 58 N CB -0.573 37.959 38.487 0.074 0.000 1.268 58 N HN 0.655 nan 8.380 nan 0.000 0.487 59 N N 0.979 119.728 118.700 0.081 0.000 2.251 59 N HA 0.103 4.850 4.740 0.011 0.000 0.217 59 N C -0.635 174.912 175.510 0.061 0.000 1.124 59 N CA 0.313 53.400 53.050 0.061 0.000 0.843 59 N CB 0.490 38.998 38.487 0.036 0.000 1.024 59 N HN 0.352 nan 8.380 nan 0.000 0.501 60 T N 1.215 115.804 114.554 0.058 0.000 2.779 60 T HA 0.354 4.711 4.350 0.011 0.000 0.280 60 T C 0.218 174.862 174.700 -0.093 0.000 0.987 60 T CA -0.552 61.517 62.100 -0.052 0.000 0.966 60 T CB 1.539 70.289 68.868 -0.198 0.000 0.933 60 T HN 0.010 nan 8.240 nan 0.000 0.442 61 R N 2.368 122.799 120.500 -0.115 0.000 2.202 61 R HA 0.425 4.771 4.340 0.011 0.000 0.334 61 R C -0.956 175.260 176.300 -0.140 0.000 1.036 61 R CA -0.401 55.673 56.100 -0.043 0.000 0.878 61 R CB 0.492 30.805 30.300 0.022 0.000 1.067 61 R HN 0.469 nan 8.270 nan 0.000 0.457 62 F N 3.463 123.450 119.950 0.062 0.000 2.404 62 F HA 0.294 4.828 4.527 0.012 0.000 0.354 62 F C -0.150 175.667 175.800 0.028 0.000 1.122 62 F CA -0.912 57.123 58.000 0.059 0.000 1.080 62 F CB 1.033 40.074 39.000 0.068 0.000 1.131 62 F HN 0.175 nan 8.300 nan 0.000 0.471 63 L N 4.986 126.313 121.223 0.173 0.000 2.265 63 L HA 0.490 4.837 4.340 0.011 0.000 0.289 63 L C -0.272 176.613 176.870 0.024 0.000 1.033 63 L CA -0.219 54.687 54.840 0.110 0.000 0.814 63 L CB 1.351 43.499 42.059 0.147 0.000 1.203 63 L HN 0.636 nan 8.230 nan 0.000 0.423 64 M N 4.718 124.355 119.600 0.062 0.000 2.311 64 M HA 0.647 5.134 4.480 0.011 0.000 0.325 64 M C -1.821 174.555 176.300 0.127 0.000 1.061 64 M CA -0.406 54.867 55.300 -0.044 0.000 0.957 64 M CB 1.569 34.155 32.600 -0.023 0.000 1.646 64 M HN 0.641 nan 8.290 nan 0.000 0.434 65 W N 2.882 124.089 121.300 -0.154 0.000 3.137 65 W HA 0.597 5.261 4.660 0.007 0.000 0.324 65 W C -1.924 174.479 176.519 -0.193 0.000 1.253 65 W CA -0.827 56.414 57.345 -0.173 0.000 1.183 65 W CB 0.335 29.634 29.460 -0.268 0.000 1.424 65 W HN 0.386 nan 8.180 nan 0.000 0.566 66 D N 2.857 123.364 120.400 0.177 0.000 2.256 66 D HA 0.346 4.993 4.640 0.011 0.000 0.250 66 D C 0.486 176.892 176.300 0.175 0.000 1.093 66 D CA -0.136 53.922 54.000 0.098 0.000 0.882 66 D CB 1.647 42.515 40.800 0.112 0.000 1.185 66 D HN 0.577 nan 8.370 nan 0.000 0.437 67 I N -2.912 117.716 120.570 0.098 0.000 2.783 67 I HA 0.629 4.806 4.170 0.011 0.000 0.312 67 I C 1.059 177.292 176.117 0.193 0.000 0.988 67 I CA -0.741 60.668 61.300 0.182 0.000 1.182 67 I CB 1.576 39.641 38.000 0.109 0.000 1.368 67 I HN 0.534 nan 8.210 nan 0.000 0.511 68 G N 1.994 110.939 108.800 0.241 0.000 2.141 68 G HA2 -0.123 3.844 3.960 0.011 0.000 0.242 68 G HA3 -0.123 3.844 3.960 0.011 0.000 0.242 68 G C 0.214 175.209 174.900 0.159 0.000 0.982 68 G CA -0.017 45.188 45.100 0.175 0.000 0.662 68 G HN 1.326 nan 8.290 nan 0.000 0.527 69 G N -1.632 107.289 108.800 0.202 0.000 2.857 69 G HA2 0.548 4.515 3.960 0.011 0.000 0.217 69 G HA3 0.548 4.515 3.960 0.011 0.000 0.217 69 G C 0.767 175.735 174.900 0.113 0.000 1.357 69 G CA 0.788 45.976 45.100 0.146 0.000 1.033 69 G HN 0.354 nan 8.290 nan 0.000 0.571 70 Q N -0.950 118.893 119.800 0.072 0.000 2.077 70 Q HA -0.179 4.167 4.340 0.011 0.000 0.206 70 Q C 2.636 178.623 176.000 -0.022 0.000 0.989 70 Q CA 2.759 58.576 55.803 0.023 0.000 0.853 70 Q CB -0.364 28.381 28.738 0.010 0.000 0.907 70 Q HN 0.719 nan 8.270 nan 0.000 0.418 71 E N -0.162 120.025 120.200 -0.022 0.000 2.153 71 E HA -0.136 4.220 4.350 0.011 0.000 0.194 71 E C 1.798 178.175 176.600 -0.372 0.000 0.988 71 E CA 1.331 57.578 56.400 -0.254 0.000 0.811 71 E CB -0.766 28.793 29.700 -0.235 0.000 0.746 71 E HN 0.465 nan 8.360 nan 0.000 0.466 72 S N 0.095 115.837 115.700 0.071 0.000 2.442 72 S HA 0.017 4.493 4.470 0.011 0.000 0.236 72 S C 1.911 176.540 174.600 0.049 0.000 1.007 72 S CA 0.878 59.200 58.200 0.204 0.000 0.965 72 S CB -0.227 63.171 63.200 0.331 0.000 0.773 72 S HN 0.531 nan 8.310 nan 0.000 0.504 73 L N 0.153 121.368 121.223 -0.014 0.000 2.465 73 L HA 0.053 4.400 4.340 0.011 0.000 0.224 73 L C 2.428 179.250 176.870 -0.080 0.000 1.145 73 L CA 0.889 55.712 54.840 -0.027 0.000 0.834 73 L CB -0.127 41.918 42.059 -0.024 0.000 0.944 73 L HN 0.212 nan 8.230 nan 0.000 0.451 74 R N -1.432 118.960 120.500 -0.180 0.000 2.428 74 R HA 0.093 4.439 4.340 0.011 0.000 0.193 74 R C 0.677 176.764 176.300 -0.355 0.000 0.852 74 R CA 0.574 56.534 56.100 -0.235 0.000 1.055 74 R CB 0.820 30.961 30.300 -0.265 0.000 1.343 74 R HN 0.028 nan 8.270 nan 0.000 0.655 75 S N 0.640 115.941 115.700 -0.666 0.000 3.706 75 S HA -0.167 4.310 4.470 0.011 0.000 0.363 75 S C 0.836 174.872 174.600 -0.940 0.000 0.999 75 S CA 0.611 58.171 58.200 -1.068 0.000 1.143 75 S CB -1.576 61.479 63.200 -0.241 0.000 0.902 75 S HN 0.686 nan 8.310 nan 0.000 0.476 76 S N 0.306 115.478 115.700 -0.879 0.000 2.419 76 S HA -0.195 4.281 4.470 0.011 0.000 0.235 76 S C 1.412 175.740 174.600 -0.453 0.000 1.019 76 S CA 1.320 59.205 58.200 -0.525 0.000 0.982 76 S CB -0.819 62.152 63.200 -0.382 0.000 0.789 76 S HN 0.989 nan 8.310 nan 0.000 0.490 77 W N 4.208 125.280 121.300 -0.379 0.000 2.632 77 W HA 0.117 4.781 4.660 0.007 0.000 0.248 77 W C 1.183 177.338 176.519 -0.606 0.000 1.259 77 W CA 0.011 57.061 57.345 -0.492 0.000 1.288 77 W CB -1.604 27.095 29.460 -1.268 0.000 1.136 77 W HN 0.466 nan 8.180 nan 0.000 0.640 78 N N 1.427 119.846 118.700 -0.468 0.000 2.453 78 N HA -0.214 4.533 4.740 0.011 0.000 0.183 78 N C 1.324 176.434 175.510 -0.666 0.000 1.041 78 N CA 2.324 54.691 53.050 -1.140 0.000 0.900 78 N CB -1.590 36.399 38.487 -0.830 0.000 0.961 78 N HN 0.401 nan 8.380 nan 0.000 0.443 79 T N -3.303 111.035 114.554 -0.360 0.000 2.881 79 T HA -0.157 4.199 4.350 0.011 0.000 0.270 79 T C 1.326 175.884 174.700 -0.235 0.000 1.068 79 T CA 0.746 62.681 62.100 -0.275 0.000 1.131 79 T CB -0.717 67.952 68.868 -0.331 0.000 0.871 79 T HN 0.211 nan 8.240 nan 0.000 0.479 80 Y N -0.006 120.234 120.300 -0.101 0.000 2.529 80 Y HA 0.222 4.777 4.550 0.010 0.000 0.290 80 Y C 1.710 177.757 175.900 0.246 0.000 1.177 80 Y CA -0.532 57.618 58.100 0.084 0.000 1.305 80 Y CB -0.397 38.160 38.460 0.162 0.000 1.047 80 Y HN 0.217 nan 8.280 nan 0.000 0.522 81 Y N -0.231 120.193 120.300 0.207 0.000 2.314 81 Y HA -0.061 4.495 4.550 0.010 0.000 0.293 81 Y C 1.334 177.311 175.900 0.127 0.000 1.129 81 Y CA -0.120 58.072 58.100 0.152 0.000 1.201 81 Y CB -1.434 37.037 38.460 0.020 0.000 0.999 81 Y HN -0.182 nan 8.280 nan 0.000 0.541 82 T N 3.244 117.954 114.554 0.261 0.000 2.849 82 T HA -0.103 4.254 4.350 0.011 0.000 0.289 82 T C 0.637 175.427 174.700 0.150 0.000 1.010 82 T CA 0.603 62.808 62.100 0.175 0.000 1.161 82 T CB -0.141 68.792 68.868 0.108 0.000 0.989 82 T HN 0.388 nan 8.240 nan 0.000 0.523 83 N N 0.056 118.825 118.700 0.114 0.000 2.828 83 N HA -0.151 4.596 4.740 0.011 0.000 0.248 83 N C -0.093 175.459 175.510 0.071 0.000 1.044 83 N CA 1.069 54.165 53.050 0.076 0.000 0.851 83 N CB -1.716 36.809 38.487 0.064 0.000 1.136 83 N HN 0.670 nan 8.380 nan 0.000 0.572 84 T N 0.966 115.578 114.554 0.097 0.000 2.853 84 T HA 0.086 4.442 4.350 0.011 0.000 0.298 84 T C 1.564 176.253 174.700 -0.019 0.000 0.978 84 T CA 0.193 62.337 62.100 0.073 0.000 1.152 84 T CB 1.097 70.034 68.868 0.115 0.000 0.914 84 T HN 0.131 nan 8.240 nan 0.000 0.539 85 E N 1.639 121.800 120.200 -0.064 0.000 2.140 85 E HA 0.131 4.487 4.350 0.011 0.000 0.191 85 E C -0.374 175.830 176.600 -0.661 0.000 0.973 85 E CA 0.703 56.918 56.400 -0.309 0.000 0.829 85 E CB 0.331 29.909 29.700 -0.203 0.000 0.781 85 E HN 0.515 nan 8.360 nan 0.000 0.466 86 F N -0.450 119.516 119.950 0.027 0.000 2.601 86 F HA 0.343 4.879 4.527 0.016 0.000 0.309 86 F C -0.701 175.119 175.800 0.032 0.000 1.089 86 F CA -1.141 56.894 58.000 0.058 0.000 0.940 86 F CB 1.647 40.695 39.000 0.081 0.000 1.273 86 F HN -0.386 nan 8.300 nan 0.000 0.450 87 V N 4.197 124.237 119.914 0.210 0.000 2.384 87 V HA 0.436 4.562 4.120 0.011 0.000 0.287 87 V C -0.126 176.012 176.094 0.073 0.000 1.020 87 V CA -0.637 61.697 62.300 0.057 0.000 0.850 87 V CB 1.469 33.249 31.823 -0.072 0.000 0.987 87 V HN 0.520 nan 8.190 nan 0.000 0.436 88 I N 5.326 125.924 120.570 0.047 0.000 2.321 88 I HA 0.394 4.570 4.170 0.011 0.000 0.291 88 I C -0.452 175.631 176.117 -0.056 0.000 0.998 88 I CA -0.602 60.715 61.300 0.028 0.000 1.227 88 I CB 1.725 39.819 38.000 0.157 0.000 1.368 88 I HN 0.272 nan 8.210 nan 0.000 0.466 89 V N 7.565 127.429 119.914 -0.083 0.000 2.347 89 V HA 0.285 4.411 4.120 0.011 0.000 0.280 89 V C 0.108 176.178 176.094 -0.040 0.000 1.021 89 V CA -0.678 61.561 62.300 -0.102 0.000 0.847 89 V CB 1.702 33.445 31.823 -0.132 0.000 0.990 89 V HN 0.386 nan 8.190 nan 0.000 0.444 90 V N 6.060 125.956 119.914 -0.030 0.000 2.407 90 V HA 0.440 4.567 4.120 0.011 0.000 0.278 90 V C -0.001 176.080 176.094 -0.023 0.000 1.037 90 V CA -0.466 61.842 62.300 0.013 0.000 0.900 90 V CB 1.631 33.443 31.823 -0.019 0.000 0.983 90 V HN 0.594 nan 8.190 nan 0.000 0.459 91 V N 3.603 123.512 119.914 -0.007 0.000 2.448 91 V HA 0.340 4.467 4.120 0.011 0.000 0.295 91 V C -0.174 175.901 176.094 -0.031 0.000 1.025 91 V CA -0.652 61.633 62.300 -0.024 0.000 0.859 91 V CB 1.952 33.761 31.823 -0.023 0.000 0.988 91 V HN 0.903 nan 8.190 nan 0.000 0.431 92 D N 3.149 123.523 120.400 -0.042 0.000 2.344 92 D HA 0.117 4.764 4.640 0.011 0.000 0.253 92 D C 1.146 177.414 176.300 -0.053 0.000 1.255 92 D CA 0.202 54.173 54.000 -0.049 0.000 0.894 92 D CB 1.478 42.248 40.800 -0.050 0.000 1.067 92 D HN 0.482 nan 8.370 nan 0.000 0.492 93 S N 1.951 117.622 115.700 -0.048 0.000 2.507 93 S HA -0.141 4.336 4.470 0.011 0.000 0.235 93 S C 1.905 176.468 174.600 -0.060 0.000 0.988 93 S CA 1.323 59.492 58.200 -0.052 0.000 0.944 93 S CB -0.099 63.077 63.200 -0.040 0.000 0.762 93 S HN 0.774 nan 8.310 nan 0.000 0.526 94 T N -1.173 113.347 114.554 -0.056 0.000 3.067 94 T HA 0.035 4.392 4.350 0.011 0.000 0.257 94 T C 0.626 175.288 174.700 -0.064 0.000 1.105 94 T CA 0.338 62.404 62.100 -0.056 0.000 1.104 94 T CB -0.148 68.691 68.868 -0.047 0.000 0.925 94 T HN 0.045 nan 8.240 nan 0.000 0.498 95 D N 1.401 121.760 120.400 -0.069 0.000 2.631 95 D HA 0.248 4.895 4.640 0.011 0.000 0.227 95 D C 1.254 177.494 176.300 -0.100 0.000 1.146 95 D CA -0.341 53.617 54.000 -0.069 0.000 1.009 95 D CB 0.111 40.878 40.800 -0.055 0.000 1.057 95 D HN 0.330 nan 8.370 nan 0.000 0.509 96 R N 0.543 120.976 120.500 -0.112 0.000 2.120 96 R HA -0.077 4.270 4.340 0.011 0.000 0.234 96 R C 1.639 177.851 176.300 -0.147 0.000 1.123 96 R CA 0.880 56.882 56.100 -0.164 0.000 0.975 96 R CB 0.263 30.481 30.300 -0.138 0.000 0.866 96 R HN 0.424 nan 8.270 nan 0.000 0.446 97 E N 0.244 120.391 120.200 -0.088 0.000 2.110 97 E HA -0.171 4.185 4.350 0.011 0.000 0.193 97 E C 1.666 178.240 176.600 -0.043 0.000 0.988 97 E CA 1.051 57.418 56.400 -0.056 0.000 0.804 97 E CB 0.105 29.785 29.700 -0.034 0.000 0.745 97 E HN 0.295 nan 8.360 nan 0.000 0.458 98 R N -0.170 120.302 120.500 -0.046 0.000 2.404 98 R HA 0.213 4.559 4.340 0.011 0.000 0.237 98 R C 2.153 178.449 176.300 -0.006 0.000 0.907 98 R CA -0.142 55.950 56.100 -0.013 0.000 1.063 98 R CB 0.217 30.515 30.300 -0.004 0.000 1.134 98 R HN 0.154 nan 8.270 nan 0.000 0.529 99 I N 1.843 122.371 120.570 -0.070 0.000 2.423 99 I HA -0.297 3.880 4.170 0.011 0.000 0.254 99 I C 2.121 178.334 176.117 0.160 0.000 1.151 99 I CA 1.561 62.831 61.300 -0.050 0.000 1.421 99 I CB 0.050 37.903 38.000 -0.246 0.000 1.079 99 I HN 0.148 nan 8.210 nan 0.000 0.431 100 S N -0.151 115.667 115.700 0.197 0.000 2.400 100 S HA -0.159 4.318 4.470 0.011 0.000 0.232 100 S C 1.837 176.562 174.600 0.209 0.000 1.025 100 S CA 1.439 59.863 58.200 0.373 0.000 0.993 100 S CB -1.061 62.324 63.200 0.308 0.000 0.808 100 S HN 0.354 nan 8.310 nan 0.000 0.478 101 V N 2.161 122.158 119.914 0.139 0.000 2.307 101 V HA -0.153 3.974 4.120 0.011 0.000 0.245 101 V C 2.901 179.063 176.094 0.113 0.000 1.045 101 V CA 2.247 64.614 62.300 0.111 0.000 1.024 101 V CB -1.593 30.281 31.823 0.086 0.000 0.651 101 V HN 0.593 nan 8.190 nan 0.000 0.449 102 T N -0.288 114.327 114.554 0.102 0.000 2.720 102 T HA -0.251 4.106 4.350 0.011 0.000 0.268 102 T C 2.029 176.783 174.700 0.091 0.000 1.037 102 T CA 1.849 63.994 62.100 0.076 0.000 1.144 102 T CB -0.289 68.606 68.868 0.046 0.000 0.864 102 T HN 0.389 nan 8.240 nan 0.000 0.444 103 R N 0.877 121.471 120.500 0.157 0.000 2.080 103 R HA -0.144 4.202 4.340 0.011 0.000 0.236 103 R C 2.327 178.744 176.300 0.194 0.000 1.137 103 R CA 1.526 57.726 56.100 0.167 0.000 0.943 103 R CB -0.091 30.293 30.300 0.141 0.000 0.846 103 R HN 0.263 nan 8.270 nan 0.000 0.431 104 E N 0.354 120.646 120.200 0.153 0.000 2.077 104 E HA -0.204 4.153 4.350 0.011 0.000 0.193 104 E C 1.833 178.529 176.600 0.160 0.000 0.989 104 E CA 1.145 57.635 56.400 0.150 0.000 0.800 104 E CB -0.186 29.582 29.700 0.112 0.000 0.746 104 E HN 0.340 nan 8.360 nan 0.000 0.452 105 E N 0.963 121.245 120.200 0.137 0.000 2.106 105 E HA -0.125 4.232 4.350 0.011 0.000 0.192 105 E C 2.020 178.668 176.600 0.080 0.000 0.984 105 E CA 0.341 56.826 56.400 0.142 0.000 0.806 105 E CB -0.365 29.422 29.700 0.146 0.000 0.750 105 E HN 0.157 nan 8.360 nan 0.000 0.458 106 L N -0.178 121.041 121.223 -0.006 0.000 1.990 106 L HA -0.210 4.137 4.340 0.011 0.000 0.213 106 L C 1.950 178.671 176.870 -0.249 0.000 1.072 106 L CA 1.960 56.685 54.840 -0.191 0.000 0.755 106 L CB -0.918 40.941 42.059 -0.334 0.000 0.889 106 L HN 0.222 nan 8.230 nan 0.000 0.432 107 Y N -0.138 120.148 120.300 -0.024 0.000 2.314 107 Y HA -0.117 4.435 4.550 0.003 0.000 0.293 107 Y C 2.471 178.389 175.900 0.031 0.000 1.129 107 Y CA 1.337 59.425 58.100 -0.019 0.000 1.201 107 Y CB -0.341 38.100 38.460 -0.030 0.000 0.999 107 Y HN 0.210 nan 8.280 nan 0.000 0.541 108 K N -0.284 120.229 120.400 0.188 0.000 2.057 108 K HA -0.199 4.127 4.320 0.011 0.000 0.207 108 K C 2.007 178.724 176.600 0.196 0.000 1.049 108 K CA 1.846 58.250 56.287 0.195 0.000 0.931 108 K CB -0.267 32.365 32.500 0.219 0.000 0.714 108 K HN 0.326 nan 8.250 nan 0.000 0.440 109 M N 0.666 120.341 119.600 0.124 0.000 2.086 109 M HA -0.171 4.315 4.480 0.011 0.000 0.261 109 M C 2.121 178.398 176.300 -0.038 0.000 1.067 109 M CA 1.586 56.902 55.300 0.027 0.000 1.116 109 M CB -0.394 32.148 32.600 -0.097 0.000 1.348 109 M HN 0.110 nan 8.290 nan 0.000 0.407 110 L N -0.184 120.977 121.223 -0.103 0.000 2.265 110 L HA -0.142 4.204 4.340 0.011 0.000 0.215 110 L C 2.642 179.571 176.870 0.098 0.000 1.117 110 L CA 0.739 55.493 54.840 -0.144 0.000 0.782 110 L CB -0.771 41.131 42.059 -0.263 0.000 0.914 110 L HN 0.310 nan 8.230 nan 0.000 0.441 111 A N -2.023 120.882 122.820 0.141 0.000 2.119 111 A HA -0.116 4.211 4.320 0.011 0.000 0.216 111 A C 1.145 178.836 177.584 0.178 0.000 1.152 111 A CA 0.265 52.401 52.037 0.165 0.000 0.708 111 A CB -0.511 18.581 19.000 0.154 0.000 0.805 111 A HN 0.313 nan 8.150 nan 0.000 0.460 112 H N 1.288 120.439 119.070 0.134 0.000 2.767 112 H HA 0.067 4.634 4.556 0.018 0.000 0.316 112 H C 1.189 176.612 175.328 0.158 0.000 1.059 112 H CA 0.508 56.664 56.048 0.181 0.000 1.461 112 H CB 0.883 30.826 29.762 0.301 0.000 1.475 112 H HN 0.574 nan 8.280 nan 0.000 0.531 113 E N 3.586 123.782 120.200 -0.006 0.000 2.209 113 E HA -0.206 4.151 4.350 0.011 0.000 0.196 113 E C 0.252 176.989 176.600 0.229 0.000 0.993 113 E CA 1.149 57.599 56.400 0.084 0.000 0.819 113 E CB 0.065 29.755 29.700 -0.017 0.000 0.745 113 E HN 0.560 nan 8.360 nan 0.000 0.477 114 D N 0.618 121.323 120.400 0.507 0.000 2.347 114 D HA 0.050 4.696 4.640 0.011 0.000 0.215 114 D C 1.404 177.870 176.300 0.277 0.000 0.976 114 D CA 0.435 54.680 54.000 0.407 0.000 0.884 114 D CB 0.116 41.215 40.800 0.498 0.000 0.915 114 D HN 0.275 nan 8.370 nan 0.000 0.526 115 L N 0.042 121.410 121.223 0.241 0.000 2.818 115 L HA 0.264 4.610 4.340 0.011 0.000 0.243 115 L C 2.047 179.047 176.870 0.218 0.000 1.185 115 L CA -0.198 54.710 54.840 0.114 0.000 0.988 115 L CB 0.288 42.305 42.059 -0.070 0.000 1.292 115 L HN -0.153 nan 8.230 nan 0.000 0.519 116 R N 1.175 121.776 120.500 0.167 0.000 2.105 116 R HA -0.155 4.191 4.340 0.011 0.000 0.239 116 R C 1.673 177.950 176.300 -0.038 0.000 1.135 116 R CA 1.497 57.635 56.100 0.064 0.000 0.967 116 R CB 0.165 30.479 30.300 0.022 0.000 0.861 116 R HN 0.292 nan 8.270 nan 0.000 0.442 117 K N -0.359 120.045 120.400 0.006 0.000 2.426 117 K HA 0.157 4.483 4.320 0.011 0.000 0.193 117 K C 0.196 176.766 176.600 -0.051 0.000 1.028 117 K CA 0.150 56.413 56.287 -0.039 0.000 1.047 117 K CB 0.709 33.184 32.500 -0.041 0.000 0.821 117 K HN 0.125 nan 8.250 nan 0.000 0.513 118 A N 1.523 124.362 122.820 0.031 0.000 2.388 118 A HA 0.467 4.794 4.320 0.011 0.000 0.257 118 A C 0.507 178.136 177.584 0.074 0.000 1.095 118 A CA -0.234 51.786 52.037 -0.027 0.000 0.791 118 A CB 0.462 19.473 19.000 0.018 0.000 1.029 118 A HN 0.251 nan 8.150 nan 0.000 0.489 119 G N -0.456 108.307 108.800 -0.061 0.000 2.504 119 G HA2 0.519 4.485 3.960 0.011 0.000 0.288 119 G HA3 0.519 4.485 3.960 0.011 0.000 0.288 119 G C -0.917 174.298 174.900 0.524 0.000 1.182 119 G CA -0.370 44.952 45.100 0.369 0.000 0.894 119 G HN 0.946 nan 8.290 nan 0.000 0.521 120 L N 0.859 122.415 121.223 0.555 0.000 2.349 120 L HA 0.664 5.010 4.340 0.011 0.000 0.278 120 L C -1.208 175.718 176.870 0.094 0.000 0.996 120 L CA -0.966 54.024 54.840 0.249 0.000 0.825 120 L CB 1.746 43.859 42.059 0.090 0.000 1.243 120 L HN 0.382 nan 8.230 nan 0.000 0.412 121 L N 6.624 127.848 121.223 0.002 0.000 2.298 121 L HA 0.609 4.956 4.340 0.011 0.000 0.284 121 L C -1.140 175.553 176.870 -0.296 0.000 1.013 121 L CA -0.254 54.419 54.840 -0.278 0.000 0.824 121 L CB 1.223 43.143 42.059 -0.232 0.000 1.221 121 L HN 0.428 nan 8.230 nan 0.000 0.418 122 I N 5.719 126.089 120.570 -0.334 0.000 2.304 122 I HA 0.226 4.403 4.170 0.011 0.000 0.291 122 I C -0.554 175.396 176.117 -0.278 0.000 1.018 122 I CA -0.198 60.953 61.300 -0.249 0.000 1.260 122 I CB 0.658 38.543 38.000 -0.191 0.000 1.390 122 I HN 0.420 nan 8.210 nan 0.000 0.475 123 F N 4.584 124.481 119.950 -0.088 0.000 2.404 123 F HA 0.422 4.957 4.527 0.013 0.000 0.358 123 F C 0.883 176.632 175.800 -0.086 0.000 1.120 123 F CA -0.792 57.160 58.000 -0.080 0.000 1.144 123 F CB 1.260 40.221 39.000 -0.066 0.000 1.133 123 F HN 0.534 nan 8.300 nan 0.000 0.495 124 A N 4.289 127.179 122.820 0.116 0.000 2.807 124 A HA 0.295 4.621 4.320 0.011 0.000 0.307 124 A C 0.208 177.811 177.584 0.032 0.000 1.532 124 A CA -0.405 51.655 52.037 0.038 0.000 1.215 124 A CB -0.695 18.305 19.000 0.000 0.000 1.127 124 A HN 0.681 nan 8.150 nan 0.000 0.543 125 N N 1.248 119.952 118.700 0.007 0.000 2.434 125 N HA 0.279 5.026 4.740 0.011 0.000 0.266 125 N C 0.134 175.614 175.510 -0.049 0.000 1.223 125 N CA -0.118 52.907 53.050 -0.043 0.000 0.972 125 N CB 0.319 38.757 38.487 -0.081 0.000 1.207 125 N HN 0.495 nan 8.380 nan 0.000 0.525 126 K N -0.203 120.159 120.400 -0.064 0.000 3.192 126 K HA -0.185 4.142 4.320 0.011 0.000 0.278 126 K C -0.081 176.493 176.600 -0.042 0.000 1.164 126 K CA 0.269 56.523 56.287 -0.055 0.000 0.816 126 K CB -1.219 31.248 32.500 -0.055 0.000 1.256 126 K HN 0.627 nan 8.250 nan 0.000 0.497 127 Q N 0.834 120.612 119.800 -0.036 0.000 2.515 127 Q HA -0.108 4.239 4.340 0.011 0.000 0.212 127 Q C 1.544 177.529 176.000 -0.025 0.000 0.970 127 Q CA 1.463 57.251 55.803 -0.025 0.000 0.941 127 Q CB 0.010 28.739 28.738 -0.015 0.000 0.998 127 Q HN 0.609 nan 8.270 nan 0.000 0.518 128 D N -0.442 119.940 120.400 -0.031 0.000 2.264 128 D HA -0.077 4.570 4.640 0.011 0.000 0.208 128 D C 0.536 176.820 176.300 -0.027 0.000 0.966 128 D CA 0.236 54.219 54.000 -0.028 0.000 0.864 128 D CB 0.070 40.850 40.800 -0.033 0.000 0.933 128 D HN -0.067 nan 8.370 nan 0.000 0.499 129 V N 1.390 121.286 119.914 -0.030 0.000 2.461 129 V HA 0.085 4.212 4.120 0.011 0.000 0.275 129 V C 0.692 176.771 176.094 -0.026 0.000 1.047 129 V CA -0.845 61.438 62.300 -0.029 0.000 0.955 129 V CB 1.242 33.044 31.823 -0.034 0.000 0.988 129 V HN -0.030 nan 8.190 nan 0.000 0.471 130 K N 3.721 124.107 120.400 -0.023 0.000 2.489 130 K HA 0.098 4.425 4.320 0.011 0.000 0.278 130 K C 0.670 177.256 176.600 -0.023 0.000 1.000 130 K CA 0.453 56.727 56.287 -0.020 0.000 1.012 130 K CB 0.068 32.557 32.500 -0.018 0.000 0.903 130 K HN 0.803 nan 8.250 nan 0.000 0.485 131 E N -1.447 118.740 120.200 -0.021 0.000 3.763 131 E HA -0.240 4.117 4.350 0.011 0.000 0.319 131 E C 0.055 176.637 176.600 -0.029 0.000 0.804 131 E CA 0.596 56.982 56.400 -0.023 0.000 1.196 131 E CB -2.300 27.386 29.700 -0.023 0.000 1.607 131 E HN 0.813 nan 8.360 nan 0.000 0.431 132 C N -0.692 118.590 119.300 -0.030 0.000 2.705 132 C HA 0.429 4.895 4.460 0.011 0.000 0.382 132 C C 1.454 176.421 174.990 -0.038 0.000 1.322 132 C CA -0.898 58.098 59.018 -0.037 0.000 2.290 132 C CB -0.014 27.705 27.740 -0.035 0.000 2.650 132 C HN 0.268 nan 8.230 nan 0.000 0.695 133 M N 3.148 122.718 119.600 -0.049 0.000 2.249 133 M HA 0.203 4.689 4.480 0.011 0.000 0.340 133 M C 1.163 177.444 176.300 -0.031 0.000 1.166 133 M CA 0.641 55.912 55.300 -0.048 0.000 1.115 133 M CB 0.423 32.980 32.600 -0.072 0.000 1.606 133 M HN 0.998 nan 8.290 nan 0.000 0.448 134 T N -0.549 113.993 114.554 -0.020 0.000 2.828 134 T HA 0.228 4.585 4.350 0.011 0.000 0.290 134 T C 1.139 175.835 174.700 -0.008 0.000 1.019 134 T CA -1.111 60.983 62.100 -0.010 0.000 1.031 134 T CB 0.892 69.759 68.868 -0.003 0.000 1.001 134 T HN 0.434 nan 8.240 nan 0.000 0.531 135 V N 1.819 121.730 119.914 -0.005 0.000 2.332 135 V HA -0.144 3.983 4.120 0.011 0.000 0.248 135 V C 3.104 179.202 176.094 0.006 0.000 1.055 135 V CA 2.327 64.623 62.300 -0.006 0.000 1.038 135 V CB -1.681 30.136 31.823 -0.010 0.000 0.651 135 V HN 1.082 nan 8.190 nan 0.000 0.450 136 A N -0.371 122.458 122.820 0.015 0.000 1.902 136 A HA -0.256 4.070 4.320 0.011 0.000 0.217 136 A C 2.178 179.780 177.584 0.030 0.000 1.181 136 A CA 1.978 54.031 52.037 0.027 0.000 0.623 136 A CB -0.452 18.564 19.000 0.027 0.000 0.818 136 A HN 0.638 nan 8.150 nan 0.000 0.443 137 E N -0.430 119.784 120.200 0.024 0.000 2.072 137 E HA -0.108 4.248 4.350 0.011 0.000 0.191 137 E C 1.869 178.504 176.600 0.059 0.000 0.985 137 E CA 1.103 57.524 56.400 0.035 0.000 0.801 137 E CB -0.256 29.451 29.700 0.012 0.000 0.750 137 E HN 0.700 nan 8.360 nan 0.000 0.452 138 I N 0.919 121.508 120.570 0.032 0.000 2.226 138 I HA -0.263 3.914 4.170 0.011 0.000 0.245 138 I C 2.345 178.495 176.117 0.054 0.000 1.100 138 I CA 0.839 62.166 61.300 0.046 0.000 1.374 138 I CB -0.162 37.837 38.000 -0.001 0.000 1.057 138 I HN 0.005 nan 8.210 nan 0.000 0.413 139 S N 0.236 115.942 115.700 0.010 0.000 2.359 139 S HA -0.253 4.223 4.470 0.011 0.000 0.224 139 S C 1.936 176.522 174.600 -0.023 0.000 1.035 139 S CA 1.346 59.523 58.200 -0.038 0.000 1.018 139 S CB -0.382 62.820 63.200 0.004 0.000 0.876 139 S HN 0.462 nan 8.310 nan 0.000 0.448 140 Q N -0.154 119.663 119.800 0.029 0.000 2.030 140 Q HA -0.139 4.208 4.340 0.011 0.000 0.204 140 Q C 1.993 178.020 176.000 0.045 0.000 0.986 140 Q CA 1.648 57.471 55.803 0.034 0.000 0.843 140 Q CB -0.373 28.398 28.738 0.056 0.000 0.904 140 Q HN 0.537 nan 8.270 nan 0.000 0.420 141 F N 1.266 121.196 119.950 -0.034 0.000 2.091 141 F HA -0.203 4.332 4.527 0.014 0.000 0.299 141 F C 1.713 177.500 175.800 -0.022 0.000 1.103 141 F CA 1.373 59.357 58.000 -0.027 0.000 1.228 141 F CB -0.074 38.912 39.000 -0.024 0.000 0.984 141 F HN -0.022 nan 8.300 nan 0.000 0.477 142 L N 0.414 121.653 121.223 0.027 0.000 2.610 142 L HA -0.069 4.277 4.340 0.011 0.000 0.232 142 L C 0.543 177.392 176.870 -0.034 0.000 1.149 142 L CA 0.342 55.167 54.840 -0.024 0.000 0.872 142 L CB -0.579 41.472 42.059 -0.013 0.000 0.992 142 L HN 0.053 nan 8.230 nan 0.000 0.447 143 K N 0.023 120.363 120.400 -0.100 0.000 3.096 143 K HA -0.203 4.124 4.320 0.011 0.000 0.266 143 K C 0.881 177.407 176.600 -0.123 0.000 1.043 143 K CA 0.459 56.688 56.287 -0.095 0.000 0.758 143 K CB -2.134 30.289 32.500 -0.129 0.000 1.260 143 K HN 0.380 nan 8.250 nan 0.000 0.481 144 L N -0.059 120.982 121.223 -0.304 0.000 2.131 144 L HA -0.147 4.200 4.340 0.011 0.000 0.210 144 L C 2.473 179.020 176.870 -0.540 0.000 1.092 144 L CA 2.083 56.471 54.840 -0.752 0.000 0.759 144 L CB -0.677 40.585 42.059 -1.328 0.000 0.903 144 L HN 0.485 nan 8.230 nan 0.000 0.435 145 T N -4.946 109.547 114.554 -0.100 0.000 3.051 145 T HA -0.066 4.291 4.350 0.011 0.000 0.269 145 T C 1.736 176.521 174.700 0.142 0.000 1.127 145 T CA 1.022 63.244 62.100 0.203 0.000 1.107 145 T CB -0.139 68.844 68.868 0.191 0.000 0.898 145 T HN 0.142 nan 8.240 nan 0.000 0.517 146 S N 0.757 116.484 115.700 0.045 0.000 2.562 146 S HA 0.317 4.794 4.470 0.011 0.000 0.221 146 S C 0.658 175.328 174.600 0.115 0.000 0.975 146 S CA -0.102 58.136 58.200 0.063 0.000 0.918 146 S CB -0.378 62.827 63.200 0.008 0.000 0.772 146 S HN 0.576 nan 8.310 nan 0.000 0.531 147 I N 2.434 123.070 120.570 0.110 0.000 2.308 147 I HA 0.146 4.323 4.170 0.011 0.000 0.293 147 I C 0.960 177.272 176.117 0.325 0.000 1.078 147 I CA -0.176 61.226 61.300 0.169 0.000 1.292 147 I CB 0.749 38.723 38.000 -0.043 0.000 1.423 147 I HN -0.080 nan 8.210 nan 0.000 0.493 148 K N 3.209 123.759 120.400 0.250 0.000 2.370 148 K HA 0.117 4.444 4.320 0.011 0.000 0.194 148 K C 0.557 177.260 176.600 0.171 0.000 1.070 148 K CA 0.458 56.871 56.287 0.211 0.000 0.998 148 K CB 0.412 32.996 32.500 0.140 0.000 0.911 148 K HN 0.474 nan 8.250 nan 0.000 0.533 149 D N 0.218 120.716 120.400 0.163 0.000 2.350 149 D HA 0.038 4.685 4.640 0.011 0.000 0.213 149 D C -0.184 176.050 176.300 -0.111 0.000 1.031 149 D CA 0.406 54.422 54.000 0.027 0.000 0.861 149 D CB 0.315 41.106 40.800 -0.015 0.000 0.926 149 D HN 0.210 nan 8.370 nan 0.000 0.520 150 H N -0.053 119.111 119.070 0.158 0.000 2.572 150 H HA 0.307 4.873 4.556 0.017 0.000 0.359 150 H C -0.006 175.493 175.328 0.285 0.000 1.134 150 H CA -0.698 55.459 56.048 0.181 0.000 1.187 150 H CB 1.147 31.007 29.762 0.163 0.000 1.597 150 H HN -0.303 nan 8.280 nan 0.000 0.524 151 Q N 2.612 122.637 119.800 0.374 0.000 2.314 151 Q HA 0.139 4.486 4.340 0.011 0.000 0.258 151 Q C -0.431 175.926 176.000 0.594 0.000 0.954 151 Q CA -0.175 55.854 55.803 0.378 0.000 0.890 151 Q CB 1.206 30.128 28.738 0.307 0.000 1.210 151 Q HN 0.732 nan 8.270 nan 0.000 0.410 152 W N 1.954 123.447 121.300 0.322 0.000 3.118 152 W HA 0.602 5.265 4.660 0.004 0.000 0.328 152 W C -1.590 174.741 176.519 -0.313 0.000 1.239 152 W CA -0.738 56.598 57.345 -0.014 0.000 1.176 152 W CB 0.987 30.419 29.460 -0.048 0.000 1.433 152 W HN 0.708 nan 8.180 nan 0.000 0.562 153 H N 1.894 120.615 119.070 -0.581 0.000 2.974 153 H HA 0.621 5.183 4.556 0.010 0.000 0.366 153 H C -1.929 173.203 175.328 -0.328 0.000 1.155 153 H CA -0.713 54.889 56.048 -0.743 0.000 1.186 153 H CB 2.296 30.998 29.762 -1.766 0.000 1.799 153 H HN 0.644 nan 8.280 nan 0.000 0.541 154 I N 3.669 123.868 120.570 -0.619 0.000 2.441 154 I HA 0.435 4.612 4.170 0.011 0.000 0.295 154 I C -1.375 174.293 176.117 -0.749 0.000 0.994 154 I CA -0.679 60.316 61.300 -0.509 0.000 1.144 154 I CB 1.343 39.250 38.000 -0.155 0.000 1.314 154 I HN 0.693 nan 8.210 nan 0.000 0.445 155 Q N 6.079 125.622 119.800 -0.429 0.000 2.274 155 Q HA 0.614 4.961 4.340 0.011 0.000 0.268 155 Q C -1.322 174.708 176.000 0.050 0.000 1.015 155 Q CA -0.505 55.186 55.803 -0.186 0.000 0.775 155 Q CB 2.043 30.750 28.738 -0.053 0.000 1.256 155 Q HN 0.775 nan 8.270 nan 0.000 0.442 156 A N 2.481 125.326 122.820 0.042 0.000 2.477 156 A HA 0.584 4.910 4.320 0.011 0.000 0.246 156 A C 0.039 177.677 177.584 0.089 0.000 1.078 156 A CA 0.326 52.395 52.037 0.055 0.000 0.770 156 A CB -0.553 18.463 19.000 0.026 0.000 1.011 156 A HN 1.137 nan 8.150 nan 0.000 0.494 157 C N -0.144 119.185 119.300 0.049 0.000 3.288 157 C HA 0.777 5.243 4.460 0.011 0.000 0.318 157 C C -0.469 174.483 174.990 -0.063 0.000 1.356 157 C CA -0.902 58.105 59.018 -0.019 0.000 1.359 157 C CB 0.843 28.511 27.740 -0.121 0.000 1.688 157 C HN 1.312 nan 8.230 nan 0.000 0.467 158 C N 2.154 121.403 119.300 -0.085 0.000 2.356 158 C HA 0.758 5.225 4.460 0.011 0.000 0.324 158 C C 1.394 176.308 174.990 -0.126 0.000 1.167 158 C CA 0.550 59.514 59.018 -0.090 0.000 1.420 158 C CB 0.025 27.730 27.740 -0.058 0.000 2.036 158 C HN 1.414 nan 8.230 nan 0.000 0.435 159 A N 4.645 127.366 122.820 -0.166 0.000 2.015 159 A HA 0.021 4.347 4.320 0.011 0.000 0.219 159 A C 1.876 179.381 177.584 -0.132 0.000 1.163 159 A CA 1.304 53.221 52.037 -0.201 0.000 0.646 159 A CB -0.303 18.552 19.000 -0.242 0.000 0.806 159 A HN 0.921 nan 8.150 nan 0.000 0.448 160 L N -0.215 120.947 121.223 -0.102 0.000 2.046 160 L HA -0.167 4.179 4.340 0.011 0.000 0.208 160 L C 2.853 179.691 176.870 -0.052 0.000 1.077 160 L CA 1.917 56.711 54.840 -0.077 0.000 0.747 160 L CB -0.740 41.278 42.059 -0.069 0.000 0.896 160 L HN 0.642 nan 8.230 nan 0.000 0.432 161 T N -4.666 109.858 114.554 -0.050 0.000 3.037 161 T HA 0.255 4.612 4.350 0.011 0.000 0.251 161 T C 1.511 176.195 174.700 -0.027 0.000 1.079 161 T CA 0.521 62.602 62.100 -0.031 0.000 1.067 161 T CB 0.729 69.581 68.868 -0.026 0.000 0.948 161 T HN 0.456 nan 8.240 nan 0.000 0.496 162 G N 1.426 110.194 108.800 -0.053 0.000 2.176 162 G HA2 -0.278 3.688 3.960 0.011 0.000 0.253 162 G HA3 -0.278 3.688 3.960 0.011 0.000 0.253 162 G C -0.118 174.761 174.900 -0.035 0.000 0.979 162 G CA 0.211 45.279 45.100 -0.053 0.000 0.641 162 G HN 0.880 nan 8.290 nan 0.000 0.530 163 E N 0.232 120.414 120.200 -0.030 0.000 2.417 163 E HA 0.401 4.758 4.350 0.011 0.000 0.261 163 E C 1.612 178.213 176.600 0.001 0.000 1.000 163 E CA 1.166 57.563 56.400 -0.006 0.000 0.919 163 E CB -0.253 29.444 29.700 -0.007 0.000 0.955 163 E HN 1.521 nan 8.360 nan 0.000 0.455 164 G N 3.872 112.700 108.800 0.046 0.000 2.241 164 G HA2 -0.312 3.655 3.960 0.011 0.000 0.244 164 G HA3 -0.312 3.655 3.960 0.011 0.000 0.244 164 G C 0.820 175.831 174.900 0.185 0.000 0.998 164 G CA 0.357 45.521 45.100 0.107 0.000 0.621 164 G HN 0.533 nan 8.290 nan 0.000 0.519 165 L N 0.090 121.369 121.223 0.093 0.000 2.093 165 L HA -0.033 4.314 4.340 0.011 0.000 0.208 165 L C 3.070 180.126 176.870 0.311 0.000 1.085 165 L CA 1.517 56.455 54.840 0.164 0.000 0.755 165 L CB -0.867 41.205 42.059 0.021 0.000 0.904 165 L HN 0.539 nan 8.230 nan 0.000 0.435 166 C N 0.461 119.871 119.300 0.184 0.000 2.425 166 C HA -0.185 4.282 4.460 0.011 0.000 0.277 166 C C 2.842 177.915 174.990 0.138 0.000 1.280 166 C CA 1.017 60.114 59.018 0.131 0.000 1.744 166 C CB -0.520 27.267 27.740 0.079 0.000 1.989 166 C HN 0.523 nan 8.230 nan 0.000 0.491 167 Q N 0.587 120.488 119.800 0.168 0.000 2.084 167 Q HA 0.028 4.374 4.340 0.011 0.000 0.202 167 Q C 2.453 178.578 176.000 0.208 0.000 0.978 167 Q CA 2.148 58.050 55.803 0.165 0.000 0.844 167 Q CB -0.727 28.118 28.738 0.178 0.000 0.898 167 Q HN 0.772 nan 8.270 nan 0.000 0.426 168 G N 0.272 109.268 108.800 0.327 0.000 2.421 168 G HA2 -0.222 3.744 3.960 0.011 0.000 0.216 168 G HA3 -0.222 3.744 3.960 0.011 0.000 0.216 168 G C 1.343 176.365 174.900 0.203 0.000 1.171 168 G CA 0.638 45.900 45.100 0.270 0.000 0.775 168 G HN 0.242 nan 8.290 nan 0.000 0.543 169 L N 0.219 121.557 121.223 0.192 0.000 2.042 169 L HA -0.123 4.224 4.340 0.011 0.000 0.210 169 L C 3.084 179.916 176.870 -0.063 0.000 1.076 169 L CA 1.693 56.521 54.840 -0.021 0.000 0.749 169 L CB -0.532 41.466 42.059 -0.102 0.000 0.893 169 L HN 0.404 nan 8.230 nan 0.000 0.432 170 E N -0.470 119.727 120.200 -0.005 0.000 2.077 170 E HA -0.310 4.046 4.350 0.011 0.000 0.193 170 E C 1.774 178.333 176.600 -0.068 0.000 0.989 170 E CA 1.588 57.964 56.400 -0.040 0.000 0.800 170 E CB -0.647 29.049 29.700 -0.007 0.000 0.746 170 E HN 0.604 nan 8.360 nan 0.000 0.452 171 W N 0.587 121.767 121.300 -0.200 0.000 2.335 171 W HA -0.152 4.511 4.660 0.006 0.000 0.311 171 W C 2.446 178.803 176.519 -0.270 0.000 1.213 171 W CA 2.462 59.653 57.345 -0.258 0.000 1.274 171 W CB -0.385 28.871 29.460 -0.340 0.000 1.148 171 W HN 0.274 nan 8.180 nan 0.000 0.498 172 M N -0.420 118.995 119.600 -0.307 0.000 2.132 172 M HA -0.243 4.244 4.480 0.011 0.000 0.263 172 M C 2.162 178.116 176.300 -0.576 0.000 1.065 172 M CA 1.838 56.624 55.300 -0.856 0.000 1.122 172 M CB -0.593 31.416 32.600 -0.984 0.000 1.365 172 M HN 0.042 nan 8.290 nan 0.000 0.411 173 M N -0.332 119.053 119.600 -0.357 0.000 2.229 173 M HA -0.121 4.366 4.480 0.011 0.000 0.264 173 M C 2.279 178.451 176.300 -0.214 0.000 1.063 173 M CA 1.566 56.720 55.300 -0.244 0.000 1.114 173 M CB -0.408 32.085 32.600 -0.178 0.000 1.387 173 M HN 0.348 nan 8.290 nan 0.000 0.420 174 S N 0.264 115.806 115.700 -0.263 0.000 2.500 174 S HA -0.009 4.467 4.470 0.011 0.000 0.239 174 S C 0.889 175.336 174.600 -0.255 0.000 0.989 174 S CA 0.310 58.364 58.200 -0.244 0.000 0.951 174 S CB -0.110 62.928 63.200 -0.271 0.000 0.759 174 S HN 0.405 nan 8.310 nan 0.000 0.523 175 R N 0.000 120.331 120.500 -0.281 0.000 2.786 175 R HA 0.000 4.347 4.340 0.011 0.000 0.208 175 R CA 0.000 55.984 56.100 -0.194 0.000 0.921 175 R CB 0.000 30.118 30.300 -0.304 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535