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 6gsu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLAHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.355 177.300 0.091 0.000 1.155 1 P CA 0.000 63.140 63.100 0.066 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 M N 0.232 119.908 119.600 0.128 0.000 2.228 2 M HA 0.425 4.862 4.480 -0.071 0.000 0.326 2 M C -0.045 176.348 176.300 0.154 0.000 1.122 2 M CA -0.182 55.202 55.300 0.140 0.000 1.161 2 M CB 0.224 32.918 32.600 0.155 0.000 1.437 2 M HN 0.178 nan 8.290 nan 0.000 0.465 3 I N 2.090 122.748 120.570 0.147 0.000 2.436 3 I HA 0.396 4.523 4.170 -0.071 0.000 0.289 3 I C -1.166 175.023 176.117 0.119 0.000 1.010 3 I CA -0.440 60.950 61.300 0.149 0.000 1.098 3 I CB 1.779 39.886 38.000 0.179 0.000 1.266 3 I HN 0.439 nan 8.210 nan 0.000 0.434 4 L N 6.161 127.420 121.223 0.059 0.000 2.322 4 L HA 0.945 5.242 4.340 -0.071 0.000 0.281 4 L C -0.101 176.606 176.870 -0.272 0.000 1.014 4 L CA 0.084 54.875 54.840 -0.082 0.000 0.815 4 L CB 1.521 43.567 42.059 -0.023 0.000 1.247 4 L HN 0.632 nan 8.230 nan 0.000 0.421 5 G N 3.369 111.740 108.800 -0.715 0.000 2.530 5 G HA2 0.580 4.497 3.960 -0.071 0.000 0.316 5 G HA3 0.580 4.497 3.960 -0.071 0.000 0.316 5 G C -2.121 172.476 174.900 -0.506 0.000 1.298 5 G CA -0.257 44.327 45.100 -0.861 0.000 0.948 5 G HN 0.632 nan 8.290 nan 0.000 0.486 6 Y N 0.522 120.593 120.300 -0.381 0.000 2.750 6 Y HA 0.524 5.032 4.550 -0.069 0.000 0.335 6 Y C -1.176 174.605 175.900 -0.198 0.000 1.252 6 Y CA -1.956 55.939 58.100 -0.342 0.000 1.064 6 Y CB 0.850 39.206 38.460 -0.174 0.000 1.321 6 Y HN 0.649 nan 8.280 nan 0.000 0.451 7 W N 2.767 123.577 121.300 -0.816 0.000 2.112 7 W HA 0.212 4.830 4.660 -0.070 0.000 0.349 7 W C 0.856 177.272 176.519 -0.172 0.000 1.289 7 W CA 0.064 57.135 57.345 -0.457 0.000 1.256 7 W CB 0.412 29.487 29.460 -0.642 0.000 1.148 7 W HN 0.621 nan 8.180 nan 0.000 0.590 8 N N 0.701 119.535 118.700 0.222 0.000 3.115 8 N HA 0.192 4.889 4.740 -0.071 0.000 0.305 8 N C -0.804 174.771 175.510 0.109 0.000 1.305 8 N CA -0.404 52.731 53.050 0.141 0.000 1.154 8 N CB -0.301 38.255 38.487 0.115 0.000 1.454 8 N HN 0.237 nan 8.380 nan 0.000 0.551 9 V N -3.414 116.586 119.914 0.143 0.000 3.130 9 V HA 0.411 4.488 4.120 -0.071 0.000 0.310 9 V C 1.142 177.353 176.094 0.194 0.000 1.158 9 V CA -1.230 61.131 62.300 0.102 0.000 1.029 9 V CB 1.992 33.840 31.823 0.042 0.000 1.057 9 V HN 0.224 nan 8.190 nan 0.000 0.436 10 R N 1.147 121.671 120.500 0.039 0.000 2.061 10 R HA 0.203 4.500 4.340 -0.071 0.000 0.230 10 R C 1.588 177.948 176.300 0.102 0.000 1.140 10 R CA 2.156 58.253 56.100 -0.005 0.000 0.940 10 R CB -0.978 29.173 30.300 -0.248 0.000 0.839 10 R HN 1.769 nan 8.270 nan 0.000 0.429 11 G N 0.823 109.656 108.800 0.054 0.000 2.690 11 G HA2 -0.392 3.525 3.960 -0.071 0.000 0.334 11 G HA3 -0.392 3.525 3.960 -0.071 0.000 0.334 11 G C 0.529 175.460 174.900 0.050 0.000 1.250 11 G CA 1.044 46.239 45.100 0.157 0.000 0.994 11 G HN 0.550 nan 8.290 nan 0.000 0.549 12 L N -1.881 119.313 121.223 -0.049 0.000 2.857 12 L HA 0.882 5.179 4.340 -0.071 0.000 0.249 12 L C 2.177 178.853 176.870 -0.322 0.000 1.172 12 L CA 1.428 56.191 54.840 -0.128 0.000 0.980 12 L CB 0.264 42.310 42.059 -0.022 0.000 1.299 12 L HN 0.965 nan 8.230 nan 0.000 0.535 13 A N -1.325 121.166 122.820 -0.549 0.000 2.238 13 A HA 0.036 4.314 4.320 -0.071 0.000 0.210 13 A C 1.932 179.478 177.584 -0.063 0.000 1.179 13 A CA 0.524 52.294 52.037 -0.446 0.000 0.827 13 A CB -0.774 17.888 19.000 -0.564 0.000 0.856 13 A HN 0.550 nan 8.150 nan 0.000 0.488 14 H N 1.559 120.588 119.070 -0.067 0.000 2.319 14 H HA -0.083 4.434 4.556 -0.065 0.000 0.297 14 H C -0.883 174.531 175.328 0.144 0.000 1.097 14 H CA 2.599 58.698 56.048 0.084 0.000 1.285 14 H CB -0.795 29.029 29.762 0.104 0.000 1.368 14 H HN 0.337 nan 8.280 nan 0.000 0.495 15 P HA -0.100 nan 4.420 nan 0.000 0.218 15 P C 1.396 178.730 177.300 0.056 0.000 1.149 15 P CA 1.438 64.634 63.100 0.160 0.000 0.817 15 P CB 0.007 31.805 31.700 0.163 0.000 0.785 16 I N -1.134 119.415 120.570 -0.036 0.000 2.333 16 I HA -0.135 3.992 4.170 -0.071 0.000 0.246 16 I C 2.599 178.601 176.117 -0.192 0.000 1.106 16 I CA 1.127 62.352 61.300 -0.126 0.000 1.411 16 I CB -0.385 37.533 38.000 -0.137 0.000 1.082 16 I HN -0.191 nan 8.210 nan 0.000 0.420 17 R N 0.685 121.109 120.500 -0.126 0.000 2.081 17 R HA -0.093 4.204 4.340 -0.071 0.000 0.235 17 R C 2.345 178.501 176.300 -0.241 0.000 1.131 17 R CA 1.278 57.283 56.100 -0.158 0.000 0.960 17 R CB -0.295 30.056 30.300 0.086 0.000 0.856 17 R HN 0.315 nan 8.270 nan 0.000 0.436 18 L N 0.439 121.613 121.223 -0.081 0.000 2.046 18 L HA -0.188 4.109 4.340 -0.071 0.000 0.208 18 L C 2.449 179.374 176.870 0.093 0.000 1.077 18 L CA 1.048 55.929 54.840 0.069 0.000 0.747 18 L CB -0.328 41.940 42.059 0.349 0.000 0.896 18 L HN 0.279 nan 8.230 nan 0.000 0.432 19 L N -0.389 120.752 121.223 -0.138 0.000 2.093 19 L HA -0.201 4.096 4.340 -0.071 0.000 0.208 19 L C 2.484 179.149 176.870 -0.343 0.000 1.085 19 L CA 1.167 55.702 54.840 -0.509 0.000 0.755 19 L CB -0.048 41.585 42.059 -0.711 0.000 0.904 19 L HN 0.285 nan 8.230 nan 0.000 0.435 20 L N -0.658 120.327 121.223 -0.397 0.000 2.046 20 L HA -0.221 4.076 4.340 -0.071 0.000 0.208 20 L C 2.653 179.322 176.870 -0.335 0.000 1.077 20 L CA 1.172 55.705 54.840 -0.512 0.000 0.747 20 L CB -0.494 40.916 42.059 -1.081 0.000 0.896 20 L HN 0.253 nan 8.230 nan 0.000 0.432 21 E N -0.717 119.296 120.200 -0.311 0.000 2.072 21 E HA -0.225 4.083 4.350 -0.071 0.000 0.190 21 E C 2.020 178.564 176.600 -0.094 0.000 0.982 21 E CA 1.079 57.366 56.400 -0.189 0.000 0.803 21 E CB -0.269 29.163 29.700 -0.447 0.000 0.755 21 E HN 0.461 nan 8.360 nan 0.000 0.453 22 Y N 2.149 122.352 120.300 -0.161 0.000 2.207 22 Y HA -0.210 4.334 4.550 -0.010 0.000 0.287 22 Y C 2.308 178.106 175.900 -0.170 0.000 1.156 22 Y CA 2.191 60.231 58.100 -0.099 0.000 1.182 22 Y CB -0.262 38.238 38.460 0.066 0.000 0.979 22 Y HN 0.038 nan 8.280 nan 0.000 0.521 23 T N -3.259 111.165 114.554 -0.218 0.000 3.129 23 T HA 0.089 4.396 4.350 -0.071 0.000 0.251 23 T C 0.569 175.071 174.700 -0.330 0.000 1.117 23 T CA 0.584 62.426 62.100 -0.429 0.000 1.034 23 T CB -0.387 67.961 68.868 -0.867 0.000 0.968 23 T HN 0.370 nan 8.240 nan 0.000 0.526 24 D N 0.754 121.031 120.400 -0.206 0.000 2.772 24 D HA -0.152 4.446 4.640 -0.071 0.000 0.233 24 D C -0.527 175.745 176.300 -0.047 0.000 1.143 24 D CA 0.305 54.243 54.000 -0.103 0.000 0.700 24 D CB -1.704 39.033 40.800 -0.105 0.000 1.076 24 D HN 0.511 nan 8.370 nan 0.000 0.430 25 S N -0.287 115.383 115.700 -0.050 0.000 2.576 25 S HA 0.251 4.678 4.470 -0.071 0.000 0.276 25 S C 0.346 175.062 174.600 0.194 0.000 1.339 25 S CA -0.046 58.183 58.200 0.048 0.000 1.039 25 S CB 1.577 64.763 63.200 -0.023 0.000 0.902 25 S HN 0.323 nan 8.310 nan 0.000 0.516 26 S N 3.089 118.885 115.700 0.160 0.000 2.473 26 S HA 0.458 4.885 4.470 -0.071 0.000 0.312 26 S C -0.843 173.872 174.600 0.192 0.000 1.087 26 S CA -0.693 57.585 58.200 0.130 0.000 1.077 26 S CB -0.767 62.477 63.200 0.073 0.000 1.065 26 S HN 0.585 nan 8.310 nan 0.000 0.510 27 Y N 1.588 121.889 120.300 0.001 0.000 2.588 27 Y HA 0.787 5.285 4.550 -0.088 0.000 0.343 27 Y C -0.958 174.946 175.900 0.006 0.000 1.065 27 Y CA -1.304 56.799 58.100 0.006 0.000 1.038 27 Y CB 0.877 39.334 38.460 -0.005 0.000 1.297 27 Y HN 0.573 nan 8.280 nan 0.000 0.467 28 E N 0.949 121.160 120.200 0.018 0.000 2.343 28 E HA 0.603 4.910 4.350 -0.071 0.000 0.270 28 E C -1.625 175.019 176.600 0.073 0.000 0.895 28 E CA -1.062 55.300 56.400 -0.064 0.000 0.767 28 E CB 2.985 32.660 29.700 -0.041 0.000 1.248 28 E HN 0.780 nan 8.360 nan 0.000 0.440 29 E N 0.946 121.161 120.200 0.026 0.000 2.227 29 E HA 0.314 4.621 4.350 -0.071 0.000 0.268 29 E C -1.180 175.388 176.600 -0.054 0.000 0.907 29 E CA -1.018 55.405 56.400 0.038 0.000 0.786 29 E CB 2.404 32.153 29.700 0.083 0.000 1.191 29 E HN 0.293 nan 8.360 nan 0.000 0.411 30 K N 2.565 122.880 120.400 -0.141 0.000 2.425 30 K HA 0.298 4.575 4.320 -0.071 0.000 0.259 30 K C -0.790 175.582 176.600 -0.380 0.000 0.978 30 K CA -0.473 55.641 56.287 -0.288 0.000 0.883 30 K CB 0.778 33.058 32.500 -0.366 0.000 1.110 30 K HN 0.333 nan 8.250 nan 0.000 0.436 31 R N 3.794 124.149 120.500 -0.242 0.000 2.230 31 R HA 0.171 4.469 4.340 -0.071 0.000 0.337 31 R C -0.838 175.397 176.300 -0.108 0.000 1.063 31 R CA -0.524 55.508 56.100 -0.114 0.000 0.935 31 R CB 0.454 30.753 30.300 -0.002 0.000 1.121 31 R HN 0.466 nan 8.270 nan 0.000 0.486 32 Y N 0.944 121.206 120.300 -0.064 0.000 2.336 32 Y HA 0.264 4.771 4.550 -0.071 0.000 0.331 32 Y C 0.855 176.912 175.900 0.262 0.000 1.211 32 Y CA -0.253 57.860 58.100 0.022 0.000 1.346 32 Y CB 1.021 39.315 38.460 -0.276 0.000 1.271 32 Y HN 0.521 nan 8.280 nan 0.000 0.538 33 A N 4.369 127.447 122.820 0.431 0.000 2.324 33 A HA 0.627 4.904 4.320 -0.071 0.000 0.330 33 A C -0.546 177.260 177.584 0.370 0.000 1.165 33 A CA -0.849 51.388 52.037 0.334 0.000 0.813 33 A CB 0.722 19.840 19.000 0.196 0.000 1.197 33 A HN 0.855 nan 8.150 nan 0.000 0.484 34 M N 2.043 121.750 119.600 0.177 0.000 2.314 34 M HA 0.439 4.876 4.480 -0.071 0.000 0.342 34 M C 0.969 177.324 176.300 0.091 0.000 1.171 34 M CA 0.005 55.325 55.300 0.035 0.000 1.098 34 M CB 1.259 33.699 32.600 -0.266 0.000 1.559 34 M HN 0.902 nan 8.290 nan 0.000 0.459 35 G N 1.895 110.763 108.800 0.113 0.000 2.570 35 G HA2 0.193 4.110 3.960 -0.071 0.000 0.276 35 G HA3 0.193 4.110 3.960 -0.071 0.000 0.276 35 G C -0.614 174.355 174.900 0.114 0.000 1.346 35 G CA -0.619 44.538 45.100 0.095 0.000 1.034 35 G HN 0.690 nan 8.290 nan 0.000 0.512 36 D N -0.498 119.928 120.400 0.043 0.000 2.432 36 D HA 0.474 5.071 4.640 -0.071 0.000 0.258 36 D C 0.749 176.871 176.300 -0.296 0.000 1.146 36 D CA -0.029 53.971 54.000 -0.000 0.000 1.015 36 D CB 1.018 41.803 40.800 -0.024 0.000 1.107 36 D HN 0.507 nan 8.370 nan 0.000 0.529 37 A N 1.182 123.702 122.820 -0.500 0.000 2.531 37 A HA 0.221 4.498 4.320 -0.071 0.000 0.236 37 A C -1.252 176.100 177.584 -0.386 0.000 1.062 37 A CA -0.514 51.026 52.037 -0.828 0.000 0.760 37 A CB -0.008 18.682 19.000 -0.515 0.000 0.995 37 A HN 0.442 nan 8.150 nan 0.000 0.501 38 P HA 0.005 nan 4.420 nan 0.000 0.238 38 P C 0.011 177.065 177.300 -0.410 0.000 1.183 38 P CA 1.007 63.877 63.100 -0.383 0.000 0.813 38 P CB 0.197 31.786 31.700 -0.184 0.000 0.944 39 D N -1.858 118.371 120.400 -0.285 0.000 2.305 39 D HA -0.126 4.471 4.640 -0.071 0.000 0.206 39 D C -0.020 176.263 176.300 -0.029 0.000 0.974 39 D CA -0.154 53.771 54.000 -0.125 0.000 0.871 39 D CB -1.305 39.467 40.800 -0.046 0.000 0.947 39 D HN -0.030 nan 8.370 nan 0.000 0.516 40 Y N 0.801 121.092 120.300 -0.015 0.000 2.988 40 Y HA -0.227 4.280 4.550 -0.071 0.000 0.193 40 Y C -0.022 175.868 175.900 -0.017 0.000 1.388 40 Y CA -0.235 57.843 58.100 -0.036 0.000 0.904 40 Y CB -2.629 35.793 38.460 -0.063 0.000 1.297 40 Y HN 0.093 nan 8.280 nan 0.000 0.432 41 D N 0.916 121.387 120.400 0.118 0.000 2.533 41 D HA 0.055 4.652 4.640 -0.071 0.000 0.236 41 D C 0.924 177.316 176.300 0.155 0.000 1.137 41 D CA 0.488 54.557 54.000 0.115 0.000 0.867 41 D CB 0.642 41.500 40.800 0.097 0.000 1.170 41 D HN 0.435 nan 8.370 nan 0.000 0.474 42 R N 1.912 122.523 120.500 0.186 0.000 2.509 42 R HA 0.051 4.349 4.340 -0.071 0.000 0.300 42 R C 1.821 178.313 176.300 0.320 0.000 0.985 42 R CA 0.204 56.497 56.100 0.321 0.000 1.092 42 R CB 0.208 30.732 30.300 0.374 0.000 1.237 42 R HN 0.484 nan 8.270 nan 0.000 0.546 43 S N 0.682 116.507 115.700 0.208 0.000 2.420 43 S HA -0.261 4.166 4.470 -0.071 0.000 0.237 43 S C 1.848 176.551 174.600 0.172 0.000 1.023 43 S CA 1.171 59.461 58.200 0.150 0.000 0.991 43 S CB 0.027 63.291 63.200 0.107 0.000 0.792 43 S HN 0.366 nan 8.310 nan 0.000 0.488 44 Q N -0.685 119.272 119.800 0.261 0.000 2.167 44 Q HA -0.065 4.232 4.340 -0.071 0.000 0.202 44 Q C 1.816 178.018 176.000 0.338 0.000 0.970 44 Q CA 1.488 57.477 55.803 0.310 0.000 0.855 44 Q CB -0.165 28.815 28.738 0.403 0.000 0.911 44 Q HN 0.921 nan 8.270 nan 0.000 0.438 45 W N 0.038 121.316 121.300 -0.036 0.000 2.539 45 W HA -0.061 4.557 4.660 -0.070 0.000 0.299 45 W C 1.262 177.649 176.519 -0.221 0.000 1.165 45 W CA 0.312 57.374 57.345 -0.472 0.000 1.400 45 W CB -0.178 28.767 29.460 -0.858 0.000 1.123 45 W HN 0.056 nan 8.180 nan 0.000 0.533 46 L N 1.763 122.825 121.223 -0.270 0.000 2.043 46 L HA -0.314 3.983 4.340 -0.071 0.000 0.212 46 L C 2.049 178.759 176.870 -0.267 0.000 1.075 46 L CA 1.582 56.206 54.840 -0.362 0.000 0.752 46 L CB -1.214 40.790 42.059 -0.091 0.000 0.891 46 L HN 0.050 nan 8.230 nan 0.000 0.432 47 N N 0.478 119.107 118.700 -0.118 0.000 2.443 47 N HA -0.173 4.525 4.740 -0.071 0.000 0.184 47 N C 1.230 176.680 175.510 -0.100 0.000 1.037 47 N CA 1.280 54.293 53.050 -0.062 0.000 0.896 47 N CB -0.048 38.445 38.487 0.010 0.000 0.959 47 N HN 0.661 nan 8.380 nan 0.000 0.442 48 E N -0.990 119.087 120.200 -0.205 0.000 2.676 48 E HA 0.124 4.431 4.350 -0.071 0.000 0.222 48 E C 1.287 177.629 176.600 -0.430 0.000 0.968 48 E CA -0.261 56.029 56.400 -0.183 0.000 1.090 48 E CB 0.170 29.863 29.700 -0.012 0.000 1.066 48 E HN 0.017 nan 8.360 nan 0.000 0.496 49 K N 1.093 120.971 120.400 -0.870 0.000 2.059 49 K HA -0.157 4.120 4.320 -0.071 0.000 0.212 49 K C 0.567 176.588 176.600 -0.965 0.000 1.050 49 K CA 1.794 57.211 56.287 -1.450 0.000 0.927 49 K CB -0.158 31.227 32.500 -1.858 0.000 0.714 49 K HN 0.175 nan 8.250 nan 0.000 0.447 50 F N 0.446 120.195 119.950 -0.336 0.000 2.660 50 F HA 0.162 4.647 4.527 -0.070 0.000 0.302 50 F C 0.955 176.661 175.800 -0.156 0.000 1.103 50 F CA 0.095 57.973 58.000 -0.203 0.000 1.340 50 F CB 0.684 39.586 39.000 -0.162 0.000 1.048 50 F HN -0.132 nan 8.300 nan 0.000 0.551 51 K N 0.181 120.540 120.400 -0.068 0.000 2.455 51 K HA 0.339 4.616 4.320 -0.071 0.000 0.206 51 K C 1.033 177.590 176.600 -0.072 0.000 1.027 51 K CA 0.212 56.472 56.287 -0.045 0.000 1.113 51 K CB 0.661 33.138 32.500 -0.038 0.000 0.850 51 K HN 0.386 nan 8.250 nan 0.000 0.503 52 L N -0.242 120.909 121.223 -0.119 0.000 2.616 52 L HA 0.171 4.468 4.340 -0.071 0.000 0.229 52 L C 0.878 177.678 176.870 -0.117 0.000 1.110 52 L CA 0.280 55.035 54.840 -0.142 0.000 0.884 52 L CB 0.112 42.013 42.059 -0.263 0.000 1.115 52 L HN 0.359 nan 8.230 nan 0.000 0.481 53 G N 1.304 110.054 108.800 -0.083 0.000 2.176 53 G HA2 -0.265 3.652 3.960 -0.071 0.000 0.252 53 G HA3 -0.265 3.652 3.960 -0.071 0.000 0.252 53 G C 0.081 174.939 174.900 -0.072 0.000 1.024 53 G CA -0.139 44.922 45.100 -0.064 0.000 0.755 53 G HN 0.225 nan 8.290 nan 0.000 0.507 54 L N 0.090 121.264 121.223 -0.083 0.000 2.326 54 L HA 0.336 4.633 4.340 -0.071 0.000 0.278 54 L C 1.301 178.146 176.870 -0.042 0.000 1.092 54 L CA -0.931 53.877 54.840 -0.053 0.000 0.810 54 L CB 0.663 42.696 42.059 -0.043 0.000 1.153 54 L HN -0.019 nan 8.230 nan 0.000 0.439 55 D N 2.078 122.458 120.400 -0.034 0.000 2.117 55 D HA -0.104 4.493 4.640 -0.071 0.000 0.197 55 D C 0.047 176.143 176.300 -0.340 0.000 0.987 55 D CA 1.984 55.874 54.000 -0.182 0.000 0.829 55 D CB 0.143 40.869 40.800 -0.123 0.000 0.961 55 D HN 0.272 nan 8.370 nan 0.000 0.460 56 F N 0.452 120.424 119.950 0.037 0.000 2.691 56 F HA 0.302 4.786 4.527 -0.073 0.000 0.371 56 F C -2.301 173.532 175.800 0.053 0.000 1.159 56 F CA -2.183 55.853 58.000 0.059 0.000 1.174 56 F CB 1.704 40.737 39.000 0.054 0.000 1.419 56 F HN -0.338 nan 8.300 nan 0.000 0.514 57 P HA 0.081 nan 4.420 nan 0.000 0.262 57 P C -0.283 177.147 177.300 0.216 0.000 1.182 57 P CA 0.505 63.643 63.100 0.063 0.000 0.761 57 P CB 0.566 32.068 31.700 -0.329 0.000 0.795 58 N N 1.922 120.829 118.700 0.346 0.000 3.355 58 N HA 0.421 5.118 4.740 -0.071 0.000 0.238 58 N C -1.970 173.544 175.510 0.008 0.000 1.466 58 N CA -0.467 52.739 53.050 0.259 0.000 0.882 58 N CB 0.865 39.454 38.487 0.170 0.000 1.406 58 N HN 0.111 nan 8.380 nan 0.000 0.500 59 L N 1.833 122.957 121.223 -0.165 0.000 2.385 59 L HA 0.571 4.868 4.340 -0.071 0.000 0.273 59 L C -2.124 174.783 176.870 0.062 0.000 0.990 59 L CA -1.536 53.127 54.840 -0.294 0.000 0.821 59 L CB 2.487 44.028 42.059 -0.864 0.000 1.279 59 L HN 0.435 nan 8.230 nan 0.000 0.412 60 P HA 0.204 nan 4.420 nan 0.000 0.274 60 P C -1.649 175.643 177.300 -0.014 0.000 1.237 60 P CA -0.086 62.991 63.100 -0.038 0.000 0.793 60 P CB 0.687 32.294 31.700 -0.155 0.000 0.977 61 Y N -0.194 120.082 120.300 -0.039 0.000 2.602 61 Y HA 0.815 5.322 4.550 -0.072 0.000 0.342 61 Y C -1.512 174.381 175.900 -0.011 0.000 1.029 61 Y CA -1.856 56.235 58.100 -0.016 0.000 1.080 61 Y CB 1.012 39.481 38.460 0.015 0.000 1.284 61 Y HN 0.253 nan 8.280 nan 0.000 0.485 62 L N 2.534 123.901 121.223 0.240 0.000 2.470 62 L HA 0.652 4.949 4.340 -0.071 0.000 0.268 62 L C -1.749 175.209 176.870 0.146 0.000 0.964 62 L CA -0.728 54.193 54.840 0.135 0.000 0.839 62 L CB 1.749 43.818 42.059 0.018 0.000 1.276 62 L HN 0.739 nan 8.230 nan 0.000 0.403 63 I N 3.866 124.540 120.570 0.173 0.000 2.339 63 I HA 0.388 4.515 4.170 -0.071 0.000 0.290 63 I C -0.951 175.207 176.117 0.068 0.000 0.994 63 I CA -0.395 60.962 61.300 0.095 0.000 1.191 63 I CB 1.658 39.729 38.000 0.117 0.000 1.343 63 I HN 0.531 nan 8.210 nan 0.000 0.458 64 D N 5.624 126.036 120.400 0.021 0.000 2.378 64 D HA 0.447 5.044 4.640 -0.071 0.000 0.265 64 D C 0.526 176.861 176.300 0.058 0.000 1.229 64 D CA 0.473 54.515 54.000 0.070 0.000 0.914 64 D CB 0.922 41.805 40.800 0.140 0.000 1.140 64 D HN 0.815 nan 8.370 nan 0.000 0.516 65 G N 2.903 111.736 108.800 0.055 0.000 2.565 65 G HA2 -0.369 3.548 3.960 -0.071 0.000 0.295 65 G HA3 -0.369 3.548 3.960 -0.071 0.000 0.295 65 G C 1.236 176.150 174.900 0.023 0.000 1.165 65 G CA 0.854 45.979 45.100 0.042 0.000 0.977 65 G HN 0.981 nan 8.290 nan 0.000 0.546 66 S N 0.428 116.140 115.700 0.019 0.000 2.461 66 S HA 0.256 4.683 4.470 -0.071 0.000 0.228 66 S C 1.256 175.848 174.600 -0.014 0.000 1.005 66 S CA 1.388 59.591 58.200 0.005 0.000 0.942 66 S CB 0.149 63.355 63.200 0.009 0.000 0.776 66 S HN 0.702 nan 8.310 nan 0.000 0.514 67 R N 2.012 122.495 120.500 -0.028 0.000 2.390 67 R HA 0.491 4.788 4.340 -0.071 0.000 0.291 67 R C -0.547 175.688 176.300 -0.108 0.000 1.070 67 R CA 0.215 56.259 56.100 -0.094 0.000 1.014 67 R CB 0.648 30.828 30.300 -0.199 0.000 1.007 67 R HN 0.300 nan 8.270 nan 0.000 0.466 68 K N 4.200 124.537 120.400 -0.105 0.000 2.545 68 K HA 0.438 4.716 4.320 -0.071 0.000 0.252 68 K C -0.832 175.723 176.600 -0.074 0.000 0.948 68 K CA -0.362 55.881 56.287 -0.073 0.000 0.827 68 K CB 1.758 34.227 32.500 -0.052 0.000 1.128 68 K HN 0.415 nan 8.250 nan 0.000 0.429 69 I N 1.570 122.099 120.570 -0.068 0.000 2.608 69 I HA 0.371 4.498 4.170 -0.071 0.000 0.295 69 I C 0.324 176.468 176.117 0.045 0.000 1.049 69 I CA -0.880 60.390 61.300 -0.050 0.000 1.063 69 I CB 2.285 40.189 38.000 -0.161 0.000 1.248 69 I HN 0.629 nan 8.210 nan 0.000 0.424 70 T N 0.899 115.493 114.554 0.067 0.000 2.910 70 T HA 0.549 4.856 4.350 -0.071 0.000 0.287 70 T C -0.921 173.807 174.700 0.047 0.000 1.050 70 T CA -0.620 61.537 62.100 0.096 0.000 1.011 70 T CB 1.928 70.887 68.868 0.151 0.000 1.195 70 T HN 0.553 nan 8.240 nan 0.000 0.540 71 Q N 0.545 120.365 119.800 0.034 0.000 2.334 71 Q HA -0.135 4.162 4.340 -0.071 0.000 0.295 71 Q C 1.208 177.206 176.000 -0.004 0.000 1.179 71 Q CA 0.712 56.517 55.803 0.004 0.000 0.704 71 Q CB -1.829 26.894 28.738 -0.025 0.000 0.828 71 Q HN 1.260 nan 8.270 nan 0.000 0.317 72 S N 1.129 116.825 115.700 -0.007 0.000 2.380 72 S HA -0.260 4.167 4.470 -0.071 0.000 0.229 72 S C 1.269 175.863 174.600 -0.010 0.000 1.043 72 S CA 1.671 59.856 58.200 -0.025 0.000 1.038 72 S CB 0.010 63.188 63.200 -0.036 0.000 0.872 72 S HN 0.609 nan 8.310 nan 0.000 0.456 73 N N 2.617 121.319 118.700 0.004 0.000 2.120 73 N HA 0.055 4.752 4.740 -0.071 0.000 0.188 73 N C 2.029 177.523 175.510 -0.026 0.000 1.024 73 N CA 1.528 54.588 53.050 0.016 0.000 0.852 73 N CB -1.023 37.485 38.487 0.035 0.000 1.003 73 N HN 0.650 nan 8.380 nan 0.000 0.424 74 A N 1.113 123.919 122.820 -0.023 0.000 1.902 74 A HA -0.050 4.227 4.320 -0.071 0.000 0.217 74 A C 2.346 179.919 177.584 -0.018 0.000 1.181 74 A CA 0.848 52.869 52.037 -0.027 0.000 0.623 74 A CB -0.609 18.379 19.000 -0.020 0.000 0.818 74 A HN 0.204 nan 8.150 nan 0.000 0.443 75 I N -0.644 119.916 120.570 -0.017 0.000 2.179 75 I HA -0.286 3.842 4.170 -0.071 0.000 0.242 75 I C 2.668 178.781 176.117 -0.006 0.000 1.088 75 I CA 1.229 62.530 61.300 0.002 0.000 1.357 75 I CB -0.330 37.656 38.000 -0.023 0.000 1.051 75 I HN 0.268 nan 8.210 nan 0.000 0.409 76 M N 0.152 119.715 119.600 -0.060 0.000 2.080 76 M HA -0.207 4.230 4.480 -0.071 0.000 0.260 76 M C 2.433 178.530 176.300 -0.338 0.000 1.068 76 M CA 1.819 57.044 55.300 -0.125 0.000 1.109 76 M CB -1.276 31.318 32.600 -0.010 0.000 1.342 76 M HN 0.220 nan 8.290 nan 0.000 0.405 77 R N -1.151 119.117 120.500 -0.386 0.000 2.081 77 R HA -0.198 4.099 4.340 -0.071 0.000 0.235 77 R C 2.249 178.391 176.300 -0.262 0.000 1.131 77 R CA 1.661 57.459 56.100 -0.503 0.000 0.960 77 R CB -0.746 29.357 30.300 -0.330 0.000 0.856 77 R HN 0.375 nan 8.270 nan 0.000 0.436 78 Y N 1.766 121.936 120.300 -0.216 0.000 2.097 78 Y HA -0.231 4.281 4.550 -0.064 0.000 0.282 78 Y C 1.975 177.790 175.900 -0.142 0.000 1.152 78 Y CA 1.594 59.606 58.100 -0.148 0.000 1.136 78 Y CB -0.384 38.019 38.460 -0.095 0.000 0.975 78 Y HN -0.055 nan 8.280 nan 0.000 0.498 79 L N -0.236 120.906 121.223 -0.135 0.000 2.046 79 L HA -0.207 4.090 4.340 -0.071 0.000 0.208 79 L C 2.841 179.610 176.870 -0.168 0.000 1.077 79 L CA 1.075 55.819 54.840 -0.161 0.000 0.747 79 L CB -1.106 40.920 42.059 -0.056 0.000 0.896 79 L HN 0.374 nan 8.230 nan 0.000 0.432 80 A N 0.418 123.112 122.820 -0.210 0.000 1.865 80 A HA -0.242 4.035 4.320 -0.071 0.000 0.217 80 A C 2.399 179.859 177.584 -0.207 0.000 1.191 80 A CA 1.801 53.740 52.037 -0.163 0.000 0.623 80 A CB -0.534 18.312 19.000 -0.256 0.000 0.826 80 A HN 0.339 nan 8.150 nan 0.000 0.444 81 R N -0.696 119.626 120.500 -0.298 0.000 2.081 81 R HA -0.119 4.179 4.340 -0.071 0.000 0.235 81 R C 2.396 178.406 176.300 -0.483 0.000 1.131 81 R CA 1.545 57.431 56.100 -0.357 0.000 0.960 81 R CB -0.319 29.810 30.300 -0.285 0.000 0.856 81 R HN 0.611 nan 8.270 nan 0.000 0.436 82 K N 0.092 120.176 120.400 -0.527 0.000 2.063 82 K HA -0.162 4.115 4.320 -0.071 0.000 0.208 82 K C 1.069 177.307 176.600 -0.603 0.000 1.048 82 K CA 1.400 57.316 56.287 -0.619 0.000 0.928 82 K CB 0.100 32.134 32.500 -0.776 0.000 0.713 82 K HN 0.348 nan 8.250 nan 0.000 0.442 83 H N -1.291 117.667 119.070 -0.187 0.000 2.528 83 H HA 0.076 4.583 4.556 -0.083 0.000 0.282 83 H C -0.641 174.740 175.328 0.089 0.000 1.097 83 H CA -0.008 56.030 56.048 -0.016 0.000 1.121 83 H CB 0.314 30.056 29.762 -0.034 0.000 1.590 83 H HN 0.328 nan 8.280 nan 0.000 0.553 84 H N 0.259 119.329 119.070 0.000 0.000 2.748 84 H HA -0.133 4.372 4.556 -0.085 0.000 0.322 84 H C 0.110 175.475 175.328 0.062 0.000 1.208 84 H CA 0.357 56.416 56.048 0.018 0.000 1.151 84 H CB -1.855 27.914 29.762 0.013 0.000 1.505 84 H HN 0.347 nan 8.280 nan 0.000 0.429 85 L N -0.478 120.807 121.223 0.104 0.000 3.154 85 L HA 0.271 4.568 4.340 -0.071 0.000 0.266 85 L C 0.170 177.158 176.870 0.196 0.000 1.300 85 L CA -0.216 54.710 54.840 0.143 0.000 1.028 85 L CB 0.420 42.559 42.059 0.133 0.000 1.412 85 L HN 0.343 nan 8.230 nan 0.000 0.564 86 C N -0.250 119.141 119.300 0.152 0.000 2.345 86 C HA 0.697 5.114 4.460 -0.071 0.000 0.370 86 C C 1.351 176.429 174.990 0.147 0.000 1.209 86 C CA -0.781 58.351 59.018 0.190 0.000 2.133 86 C CB 1.244 29.045 27.740 0.101 0.000 2.293 86 C HN 0.563 nan 8.230 nan 0.000 0.544 87 G N 0.355 109.243 108.800 0.146 0.000 2.491 87 G HA2 0.306 4.223 3.960 -0.071 0.000 0.242 87 G HA3 0.306 4.223 3.960 -0.071 0.000 0.242 87 G C 0.270 175.224 174.900 0.091 0.000 1.266 87 G CA -0.036 45.129 45.100 0.107 0.000 0.844 87 G HN 0.903 nan 8.290 nan 0.000 0.571 88 E N -0.398 119.849 120.200 0.079 0.000 2.460 88 E HA 0.053 4.360 4.350 -0.071 0.000 0.200 88 E C 1.129 177.763 176.600 0.056 0.000 1.011 88 E CA 0.431 56.873 56.400 0.069 0.000 0.912 88 E CB 0.607 30.348 29.700 0.067 0.000 0.953 88 E HN 0.592 nan 8.360 nan 0.000 0.494 89 T N -1.949 112.638 114.554 0.054 0.000 2.926 89 T HA 0.268 4.575 4.350 -0.071 0.000 0.289 89 T C 0.800 175.529 174.700 0.048 0.000 1.054 89 T CA -0.742 61.385 62.100 0.045 0.000 1.015 89 T CB 2.390 71.281 68.868 0.038 0.000 1.167 89 T HN -0.239 nan 8.240 nan 0.000 0.526 90 E N 0.510 120.735 120.200 0.041 0.000 2.077 90 E HA -0.174 4.134 4.350 -0.071 0.000 0.193 90 E C 1.905 178.533 176.600 0.047 0.000 0.989 90 E CA 2.031 58.457 56.400 0.043 0.000 0.800 90 E CB -0.291 29.430 29.700 0.035 0.000 0.746 90 E HN 0.864 nan 8.360 nan 0.000 0.452 91 E N 0.095 120.320 120.200 0.041 0.000 2.118 91 E HA -0.252 4.055 4.350 -0.071 0.000 0.195 91 E C 1.762 178.395 176.600 0.054 0.000 0.992 91 E CA 1.508 57.934 56.400 0.042 0.000 0.804 91 E CB -0.068 29.647 29.700 0.025 0.000 0.741 91 E HN 0.403 nan 8.360 nan 0.000 0.458 92 E N -0.070 120.164 120.200 0.056 0.000 2.107 92 E HA -0.107 4.200 4.350 -0.071 0.000 0.191 92 E C 2.294 178.947 176.600 0.089 0.000 0.982 92 E CA 0.601 57.043 56.400 0.070 0.000 0.809 92 E CB 0.029 29.771 29.700 0.072 0.000 0.756 92 E HN 0.201 nan 8.360 nan 0.000 0.459 93 R N 0.446 120.996 120.500 0.083 0.000 2.075 93 R HA -0.075 4.223 4.340 -0.071 0.000 0.232 93 R C 2.363 178.720 176.300 0.096 0.000 1.126 93 R CA 0.996 57.152 56.100 0.094 0.000 0.963 93 R CB -0.279 30.069 30.300 0.080 0.000 0.858 93 R HN 0.188 nan 8.270 nan 0.000 0.435 94 I N 0.533 121.157 120.570 0.089 0.000 2.142 94 I HA -0.294 3.833 4.170 -0.071 0.000 0.240 94 I C 2.497 178.695 176.117 0.134 0.000 1.078 94 I CA 1.449 62.805 61.300 0.093 0.000 1.343 94 I CB -0.283 37.767 38.000 0.083 0.000 1.046 94 I HN 0.114 nan 8.210 nan 0.000 0.405 95 R N 0.739 121.346 120.500 0.179 0.000 2.103 95 R HA -0.196 4.101 4.340 -0.071 0.000 0.242 95 R C 2.426 178.873 176.300 0.245 0.000 1.142 95 R CA 1.666 57.964 56.100 0.330 0.000 0.960 95 R CB -0.600 29.848 30.300 0.247 0.000 0.858 95 R HN 0.415 nan 8.270 nan 0.000 0.439 96 A N 1.395 124.301 122.820 0.143 0.000 1.902 96 A HA -0.183 4.094 4.320 -0.071 0.000 0.217 96 A C 1.586 179.199 177.584 0.049 0.000 1.181 96 A CA 1.733 53.801 52.037 0.052 0.000 0.623 96 A CB -0.332 18.672 19.000 0.007 0.000 0.818 96 A HN 0.173 nan 8.150 nan 0.000 0.443 97 D N 0.033 120.485 120.400 0.087 0.000 2.117 97 D HA -0.098 4.499 4.640 -0.071 0.000 0.198 97 D C 1.872 178.188 176.300 0.027 0.000 0.982 97 D CA 1.091 55.137 54.000 0.077 0.000 0.828 97 D CB -0.338 40.505 40.800 0.073 0.000 0.967 97 D HN 0.524 nan 8.370 nan 0.000 0.464 98 I N 0.511 121.087 120.570 0.009 0.000 2.142 98 I HA -0.249 3.878 4.170 -0.071 0.000 0.240 98 I C 2.470 178.510 176.117 -0.128 0.000 1.078 98 I CA 0.723 61.976 61.300 -0.079 0.000 1.343 98 I CB -0.278 37.647 38.000 -0.126 0.000 1.046 98 I HN -0.118 nan 8.210 nan 0.000 0.405 99 V N 0.769 120.622 119.914 -0.100 0.000 2.332 99 V HA -0.330 3.747 4.120 -0.071 0.000 0.248 99 V C 2.502 178.546 176.094 -0.084 0.000 1.055 99 V CA 2.266 64.492 62.300 -0.123 0.000 1.038 99 V CB -0.787 30.997 31.823 -0.064 0.000 0.651 99 V HN 0.529 nan 8.190 nan 0.000 0.450 100 E N 0.476 120.654 120.200 -0.038 0.000 2.038 100 E HA -0.274 4.033 4.350 -0.071 0.000 0.195 100 E C 2.099 178.707 176.600 0.013 0.000 1.000 100 E CA 1.816 58.228 56.400 0.019 0.000 0.803 100 E CB -0.181 29.589 29.700 0.117 0.000 0.750 100 E HN 0.653 nan 8.360 nan 0.000 0.448 101 N N 0.227 118.925 118.700 -0.003 0.000 2.142 101 N HA -0.183 4.514 4.740 -0.071 0.000 0.186 101 N C 1.984 177.473 175.510 -0.034 0.000 1.023 101 N CA 1.179 54.222 53.050 -0.012 0.000 0.852 101 N CB -0.283 38.193 38.487 -0.019 0.000 0.998 101 N HN 0.200 nan 8.380 nan 0.000 0.424 102 Q N 1.440 121.194 119.800 -0.077 0.000 2.084 102 Q HA -0.041 4.256 4.340 -0.071 0.000 0.202 102 Q C 1.983 177.975 176.000 -0.014 0.000 0.978 102 Q CA 1.128 56.869 55.803 -0.104 0.000 0.844 102 Q CB -0.311 28.283 28.738 -0.240 0.000 0.898 102 Q HN 0.079 nan 8.270 nan 0.000 0.426 103 V N 0.410 120.334 119.914 0.016 0.000 2.287 103 V HA -0.296 3.781 4.120 -0.071 0.000 0.248 103 V C 2.319 178.447 176.094 0.055 0.000 1.053 103 V CA 2.007 64.335 62.300 0.046 0.000 1.027 103 V CB -0.629 31.190 31.823 -0.007 0.000 0.646 103 V HN 0.486 nan 8.190 nan 0.000 0.447 104 M N 0.314 119.938 119.600 0.040 0.000 2.117 104 M HA -0.161 4.276 4.480 -0.071 0.000 0.262 104 M C 1.631 177.965 176.300 0.057 0.000 1.065 104 M CA 1.837 57.167 55.300 0.052 0.000 1.114 104 M CB -0.685 31.939 32.600 0.040 0.000 1.361 104 M HN 0.295 nan 8.290 nan 0.000 0.408 105 D N 0.052 120.474 120.400 0.037 0.000 2.092 105 D HA -0.158 4.439 4.640 -0.071 0.000 0.193 105 D C 1.639 177.990 176.300 0.084 0.000 0.994 105 D CA 1.738 55.761 54.000 0.039 0.000 0.828 105 D CB -0.638 40.162 40.800 0.001 0.000 0.963 105 D HN 0.577 nan 8.370 nan 0.000 0.450 106 N N 0.020 118.777 118.700 0.095 0.000 2.289 106 N HA -0.124 4.573 4.740 -0.071 0.000 0.184 106 N C 1.838 177.518 175.510 0.284 0.000 1.016 106 N CA 0.369 53.524 53.050 0.174 0.000 0.872 106 N CB 0.168 38.715 38.487 0.100 0.000 0.973 106 N HN 0.074 nan 8.380 nan 0.000 0.433 107 R N 0.616 121.241 120.500 0.208 0.000 2.062 107 R HA -0.045 4.252 4.340 -0.071 0.000 0.231 107 R C 1.888 178.302 176.300 0.190 0.000 1.136 107 R CA 1.187 57.413 56.100 0.210 0.000 0.948 107 R CB 0.009 30.401 30.300 0.155 0.000 0.845 107 R HN 0.137 nan 8.270 nan 0.000 0.430 108 M N 0.846 120.529 119.600 0.138 0.000 2.108 108 M HA -0.202 4.235 4.480 -0.071 0.000 0.261 108 M C 2.127 178.486 176.300 0.098 0.000 1.066 108 M CA 1.737 57.096 55.300 0.098 0.000 1.107 108 M CB -1.128 31.513 32.600 0.068 0.000 1.356 108 M HN 0.230 nan 8.290 nan 0.000 0.406 109 Q N -0.110 119.777 119.800 0.145 0.000 2.030 109 Q HA -0.205 4.092 4.340 -0.071 0.000 0.204 109 Q C 2.169 178.234 176.000 0.109 0.000 0.986 109 Q CA 1.453 57.372 55.803 0.193 0.000 0.843 109 Q CB -0.424 28.502 28.738 0.313 0.000 0.904 109 Q HN 0.326 nan 8.270 nan 0.000 0.420 110 L N 0.362 121.648 121.223 0.105 0.000 2.017 110 L HA -0.173 4.124 4.340 -0.071 0.000 0.208 110 L C 2.029 178.802 176.870 -0.161 0.000 1.073 110 L CA 1.511 56.241 54.840 -0.183 0.000 0.745 110 L CB -0.322 41.646 42.059 -0.152 0.000 0.894 110 L HN 0.204 nan 8.230 nan 0.000 0.432 111 I N -1.221 119.355 120.570 0.010 0.000 2.163 111 I HA -0.358 3.769 4.170 -0.071 0.000 0.243 111 I C 2.337 178.417 176.117 -0.063 0.000 1.085 111 I CA 1.388 62.656 61.300 -0.053 0.000 1.347 111 I CB -0.303 37.731 38.000 0.057 0.000 1.044 111 I HN 0.281 nan 8.210 nan 0.000 0.408 112 M N -0.621 118.953 119.600 -0.044 0.000 2.202 112 M HA -0.193 4.244 4.480 -0.071 0.000 0.262 112 M C 2.385 178.651 176.300 -0.056 0.000 1.063 112 M CA 1.692 56.974 55.300 -0.030 0.000 1.097 112 M CB -1.303 31.296 32.600 -0.002 0.000 1.382 112 M HN 0.309 nan 8.290 nan 0.000 0.413 113 L N -0.081 121.042 121.223 -0.166 0.000 2.072 113 L HA -0.082 4.215 4.340 -0.071 0.000 0.205 113 L C 2.319 179.171 176.870 -0.030 0.000 1.079 113 L CA 1.771 56.487 54.840 -0.206 0.000 0.752 113 L CB -0.745 40.904 42.059 -0.683 0.000 0.906 113 L HN 0.246 nan 8.230 nan 0.000 0.436 114 C N -0.946 118.250 119.300 -0.174 0.000 2.446 114 C HA -0.041 4.376 4.460 -0.071 0.000 0.279 114 C C 2.038 176.749 174.990 -0.464 0.000 1.366 114 C CA 0.256 59.066 59.018 -0.347 0.000 1.763 114 C CB -1.294 26.101 27.740 -0.575 0.000 1.929 114 C HN 0.594 nan 8.230 nan 0.000 0.509 115 Y N 0.299 120.423 120.300 -0.294 0.000 2.493 115 Y HA 0.246 4.753 4.550 -0.072 0.000 0.275 115 Y C 0.888 176.719 175.900 -0.115 0.000 1.183 115 Y CA -0.050 57.914 58.100 -0.226 0.000 1.258 115 Y CB -0.444 37.880 38.460 -0.227 0.000 1.108 115 Y HN 0.215 nan 8.280 nan 0.000 0.521 116 N N 1.247 119.968 118.700 0.034 0.000 2.419 116 N HA 0.123 4.820 4.740 -0.071 0.000 0.264 116 N C -2.112 173.438 175.510 0.067 0.000 1.031 116 N CA -2.328 50.756 53.050 0.057 0.000 0.951 116 N CB 1.599 40.124 38.487 0.063 0.000 1.101 116 N HN -0.077 nan 8.380 nan 0.000 0.488 117 P HA -0.064 nan 4.420 nan 0.000 0.220 117 P C -0.288 177.057 177.300 0.075 0.000 1.144 117 P CA 1.155 64.285 63.100 0.050 0.000 0.800 117 P CB 0.315 32.037 31.700 0.037 0.000 0.772 118 D N -2.309 118.136 120.400 0.075 0.000 2.460 118 D HA 0.077 4.674 4.640 -0.071 0.000 0.229 118 D C 1.070 177.418 176.300 0.080 0.000 1.170 118 D CA -0.390 53.649 54.000 0.064 0.000 0.827 118 D CB -0.883 39.936 40.800 0.033 0.000 0.973 118 D HN 0.010 nan 8.370 nan 0.000 0.496 119 F N 2.237 122.171 119.950 -0.028 0.000 2.024 119 F HA -0.323 4.162 4.527 -0.071 0.000 0.296 119 F C 2.019 177.811 175.800 -0.013 0.000 1.137 119 F CA 1.806 59.785 58.000 -0.035 0.000 1.200 119 F CB 0.144 39.122 39.000 -0.036 0.000 0.954 119 F HN -0.072 nan 8.300 nan 0.000 0.497 120 E N 0.350 120.495 120.200 -0.092 0.000 2.147 120 E HA -0.281 4.026 4.350 -0.071 0.000 0.199 120 E C 2.234 178.728 176.600 -0.177 0.000 1.005 120 E CA 1.639 57.927 56.400 -0.188 0.000 0.810 120 E CB -0.487 29.217 29.700 0.006 0.000 0.736 120 E HN 0.532 nan 8.360 nan 0.000 0.460 121 K N 0.029 120.370 120.400 -0.100 0.000 2.116 121 K HA -0.078 4.200 4.320 -0.071 0.000 0.203 121 K C 2.094 178.644 176.600 -0.083 0.000 1.052 121 K CA 0.647 56.894 56.287 -0.066 0.000 0.952 121 K CB 0.275 32.760 32.500 -0.024 0.000 0.729 121 K HN -0.035 nan 8.250 nan 0.000 0.446 122 Q N 0.698 120.431 119.800 -0.113 0.000 2.096 122 Q HA -0.128 4.169 4.340 -0.071 0.000 0.197 122 Q C 1.828 177.768 176.000 -0.101 0.000 0.964 122 Q CA 0.984 56.737 55.803 -0.083 0.000 0.838 122 Q CB -0.147 28.558 28.738 -0.054 0.000 0.906 122 Q HN 0.266 nan 8.270 nan 0.000 0.444 123 K N 0.828 121.064 120.400 -0.274 0.000 2.049 123 K HA -0.222 4.055 4.320 -0.071 0.000 0.219 123 K C -0.859 175.735 176.600 -0.010 0.000 1.056 123 K CA 2.152 58.302 56.287 -0.229 0.000 0.946 123 K CB -0.823 31.339 32.500 -0.564 0.000 0.723 123 K HN 0.064 nan 8.250 nan 0.000 0.453 124 P HA -0.178 nan 4.420 nan 0.000 0.217 124 P C 0.770 178.093 177.300 0.038 0.000 1.151 124 P CA 1.405 64.502 63.100 -0.005 0.000 0.849 124 P CB -0.011 31.672 31.700 -0.028 0.000 0.787 125 E N -1.943 118.286 120.200 0.049 0.000 2.158 125 E HA -0.091 4.216 4.350 -0.071 0.000 0.191 125 E C 1.794 178.446 176.600 0.087 0.000 0.982 125 E CA 0.686 57.118 56.400 0.055 0.000 0.823 125 E CB -0.780 28.952 29.700 0.053 0.000 0.766 125 E HN 0.303 nan 8.360 nan 0.000 0.468 126 F N 1.063 121.004 119.950 -0.015 0.000 2.187 126 F HA -0.024 4.460 4.527 -0.072 0.000 0.295 126 F C 2.049 177.875 175.800 0.043 0.000 1.091 126 F CA 0.763 58.761 58.000 -0.003 0.000 1.308 126 F CB -0.156 38.818 39.000 -0.044 0.000 1.030 126 F HN -0.102 nan 8.300 nan 0.000 0.487 127 L N 0.794 122.161 121.223 0.241 0.000 2.187 127 L HA -0.257 4.040 4.340 -0.071 0.000 0.213 127 L C 2.122 179.013 176.870 0.036 0.000 1.100 127 L CA 1.759 56.700 54.840 0.169 0.000 0.765 127 L CB -0.751 41.408 42.059 0.165 0.000 0.904 127 L HN 0.260 nan 8.230 nan 0.000 0.437 128 K N -0.894 119.506 120.400 0.001 0.000 2.365 128 K HA -0.038 4.240 4.320 -0.071 0.000 0.197 128 K C 1.800 178.370 176.600 -0.051 0.000 1.042 128 K CA 1.314 57.594 56.287 -0.012 0.000 0.987 128 K CB -0.357 32.140 32.500 -0.005 0.000 0.779 128 K HN 0.298 nan 8.250 nan 0.000 0.484 129 T N -0.990 113.484 114.554 -0.134 0.000 3.067 129 T HA 0.124 4.431 4.350 -0.071 0.000 0.257 129 T C 1.878 176.473 174.700 -0.175 0.000 1.105 129 T CA -0.011 61.982 62.100 -0.178 0.000 1.104 129 T CB -0.351 68.352 68.868 -0.274 0.000 0.925 129 T HN 0.114 nan 8.240 nan 0.000 0.498 130 I N 2.182 122.663 120.570 -0.149 0.000 2.091 130 I HA -0.098 4.029 4.170 -0.071 0.000 0.239 130 I C -0.501 175.617 176.117 0.003 0.000 1.061 130 I CA 1.483 62.756 61.300 -0.045 0.000 1.317 130 I CB -1.311 36.748 38.000 0.098 0.000 1.031 130 I HN 0.226 nan 8.210 nan 0.000 0.401 131 P HA -0.200 nan 4.420 nan 0.000 0.216 131 P C 1.406 178.744 177.300 0.064 0.000 1.157 131 P CA 1.480 64.683 63.100 0.173 0.000 0.880 131 P CB 0.009 31.811 31.700 0.170 0.000 0.791 132 E N -0.355 119.844 120.200 -0.003 0.000 2.110 132 E HA -0.143 4.164 4.350 -0.071 0.000 0.193 132 E C 1.827 178.353 176.600 -0.124 0.000 0.988 132 E CA 1.237 57.606 56.400 -0.051 0.000 0.804 132 E CB -0.569 29.100 29.700 -0.050 0.000 0.745 132 E HN 0.250 nan 8.360 nan 0.000 0.458 133 K N -0.383 119.930 120.400 -0.145 0.000 2.025 133 K HA -0.061 4.216 4.320 -0.071 0.000 0.207 133 K C 2.035 178.533 176.600 -0.171 0.000 1.049 133 K CA 1.350 57.527 56.287 -0.183 0.000 0.933 133 K CB -0.130 32.239 32.500 -0.218 0.000 0.714 133 K HN 0.123 nan 8.250 nan 0.000 0.438 134 M N 1.330 120.798 119.600 -0.220 0.000 2.159 134 M HA -0.153 4.284 4.480 -0.071 0.000 0.263 134 M C 2.151 178.010 176.300 -0.736 0.000 1.063 134 M CA 1.504 56.570 55.300 -0.391 0.000 1.110 134 M CB -0.826 31.538 32.600 -0.392 0.000 1.374 134 M HN 0.122 nan 8.290 nan 0.000 0.411 135 K N 0.940 120.905 120.400 -0.725 0.000 2.147 135 K HA -0.132 4.146 4.320 -0.071 0.000 0.205 135 K C 1.908 178.348 176.600 -0.266 0.000 1.049 135 K CA 1.060 57.022 56.287 -0.542 0.000 0.936 135 K CB -0.063 32.381 32.500 -0.094 0.000 0.722 135 K HN 0.317 nan 8.250 nan 0.000 0.446 136 L N -0.150 120.926 121.223 -0.245 0.000 2.109 136 L HA -0.148 4.149 4.340 -0.071 0.000 0.207 136 L C 2.228 178.977 176.870 -0.202 0.000 1.086 136 L CA 1.026 55.727 54.840 -0.232 0.000 0.760 136 L CB -0.490 41.376 42.059 -0.322 0.000 0.910 136 L HN 0.139 nan 8.230 nan 0.000 0.437 137 Y N -0.562 119.646 120.300 -0.153 0.000 2.163 137 Y HA -0.262 4.246 4.550 -0.071 0.000 0.288 137 Y C 3.109 179.034 175.900 0.042 0.000 1.136 137 Y CA 1.736 59.833 58.100 -0.005 0.000 1.147 137 Y CB -0.633 37.789 38.460 -0.063 0.000 0.987 137 Y HN 0.134 nan 8.280 nan 0.000 0.509 138 S N 0.155 115.866 115.700 0.020 0.000 2.353 138 S HA -0.246 4.181 4.470 -0.071 0.000 0.222 138 S C 1.862 176.480 174.600 0.029 0.000 1.035 138 S CA 1.885 60.081 58.200 -0.008 0.000 1.025 138 S CB -0.343 62.799 63.200 -0.098 0.000 0.902 138 S HN 0.569 nan 8.310 nan 0.000 0.440 139 E N -0.568 119.651 120.200 0.031 0.000 2.204 139 E HA -0.118 4.189 4.350 -0.071 0.000 0.195 139 E C 1.748 178.399 176.600 0.085 0.000 0.990 139 E CA 1.205 57.633 56.400 0.046 0.000 0.821 139 E CB -0.261 29.462 29.700 0.038 0.000 0.750 139 E HN 0.675 nan 8.360 nan 0.000 0.477 140 F N 1.116 121.037 119.950 -0.047 0.000 2.163 140 F HA -0.090 4.394 4.527 -0.073 0.000 0.297 140 F C 2.016 177.775 175.800 -0.068 0.000 1.094 140 F CA 0.637 58.620 58.000 -0.028 0.000 1.290 140 F CB -0.118 38.891 39.000 0.015 0.000 1.017 140 F HN -0.036 nan 8.300 nan 0.000 0.483 141 L N 0.388 121.561 121.223 -0.084 0.000 1.994 141 L HA 0.113 4.410 4.340 -0.071 0.000 0.208 141 L C 1.873 178.561 176.870 -0.302 0.000 1.071 141 L CA 1.848 56.428 54.840 -0.433 0.000 0.745 141 L CB -1.309 40.371 42.059 -0.631 0.000 0.892 141 L HN 0.479 nan 8.230 nan 0.000 0.431 142 G N -0.621 108.076 108.800 -0.172 0.000 2.591 142 G HA2 -0.428 3.489 3.960 -0.071 0.000 0.298 142 G HA3 -0.428 3.489 3.960 -0.071 0.000 0.298 142 G C 0.905 175.727 174.900 -0.129 0.000 1.195 142 G CA 0.537 45.566 45.100 -0.118 0.000 0.989 142 G HN 0.387 nan 8.290 nan 0.000 0.551 143 K N 1.246 121.574 120.400 -0.120 0.000 2.404 143 K HA 0.115 4.392 4.320 -0.071 0.000 0.194 143 K C 1.220 177.736 176.600 -0.140 0.000 1.023 143 K CA -0.028 56.192 56.287 -0.112 0.000 1.094 143 K CB 0.264 32.717 32.500 -0.079 0.000 0.841 143 K HN 0.399 nan 8.250 nan 0.000 0.523 144 R N 1.598 121.989 120.500 -0.182 0.000 2.643 144 R HA 0.017 4.314 4.340 -0.071 0.000 0.270 144 R C -1.507 174.649 176.300 -0.241 0.000 1.061 144 R CA -1.187 54.804 56.100 -0.181 0.000 1.107 144 R CB 0.015 30.199 30.300 -0.193 0.000 0.999 144 R HN -0.071 nan 8.270 nan 0.000 0.460 145 P HA -0.111 nan 4.420 nan 0.000 0.219 145 P C -0.586 176.293 177.300 -0.702 0.000 1.150 145 P CA 1.257 64.028 63.100 -0.547 0.000 0.814 145 P CB 0.280 31.642 31.700 -0.563 0.000 0.787 146 W N -3.073 118.226 121.300 -0.001 0.000 3.031 146 W HA 0.405 5.032 4.660 -0.055 0.000 0.337 146 W C 0.781 177.238 176.519 -0.103 0.000 1.187 146 W CA -0.943 56.445 57.345 0.071 0.000 1.166 146 W CB 0.278 29.826 29.460 0.148 0.000 1.437 146 W HN -0.343 nan 8.180 nan 0.000 0.551 147 F N 1.082 121.186 119.950 0.257 0.000 2.293 147 F HA -0.118 4.364 4.527 -0.074 0.000 0.300 147 F C 2.105 177.933 175.800 0.046 0.000 1.086 147 F CA 2.044 60.089 58.000 0.075 0.000 1.375 147 F CB -0.333 38.714 39.000 0.077 0.000 1.045 147 F HN 0.484 nan 8.300 nan 0.000 0.516 148 A N -1.067 121.896 122.820 0.238 0.000 2.095 148 A HA 0.558 4.836 4.320 -0.071 0.000 0.212 148 A C 1.519 179.147 177.584 0.074 0.000 1.162 148 A CA 1.077 53.198 52.037 0.140 0.000 0.753 148 A CB -0.475 18.604 19.000 0.131 0.000 0.840 148 A HN 0.437 nan 8.150 nan 0.000 0.468 149 G N -0.908 107.952 108.800 0.101 0.000 2.451 149 G HA2 0.046 3.963 3.960 -0.071 0.000 0.083 149 G HA3 0.046 3.963 3.960 -0.071 0.000 0.083 149 G C -0.621 174.371 174.900 0.153 0.000 1.107 149 G CA 0.320 45.461 45.100 0.068 0.000 1.117 149 G HN -0.068 nan 8.290 nan 0.000 0.454 150 D N 1.579 122.063 120.400 0.141 0.000 2.348 150 D HA 0.118 4.715 4.640 -0.071 0.000 0.216 150 D C 0.860 177.321 176.300 0.268 0.000 0.970 150 D CA 1.241 55.351 54.000 0.184 0.000 0.889 150 D CB 0.106 40.974 40.800 0.112 0.000 0.912 150 D HN 0.617 nan 8.370 nan 0.000 0.524 151 K N -0.687 119.838 120.400 0.207 0.000 2.435 151 K HA 0.528 4.806 4.320 -0.071 0.000 0.251 151 K C -0.574 175.935 176.600 -0.151 0.000 0.954 151 K CA -0.952 55.373 56.287 0.063 0.000 0.820 151 K CB 2.429 34.961 32.500 0.053 0.000 1.292 151 K HN -0.350 nan 8.250 nan 0.000 0.436 152 V N 2.136 121.718 119.914 -0.553 0.000 2.599 152 V HA 0.115 4.192 4.120 -0.071 0.000 0.300 152 V C 0.362 176.350 176.094 -0.177 0.000 1.034 152 V CA 0.237 62.100 62.300 -0.728 0.000 1.115 152 V CB 0.325 31.583 31.823 -0.942 0.000 0.934 152 V HN 1.040 nan 8.190 nan 0.000 0.485 153 T N 1.302 115.839 114.554 -0.028 0.000 2.907 153 T HA 0.448 4.755 4.350 -0.071 0.000 0.290 153 T C 0.658 175.468 174.700 0.182 0.000 1.066 153 T CA -0.164 61.990 62.100 0.090 0.000 1.012 153 T CB 1.213 70.121 68.868 0.066 0.000 1.184 153 T HN 0.615 nan 8.240 nan 0.000 0.522 154 Y N 1.234 121.604 120.300 0.117 0.000 2.298 154 Y HA -0.092 4.412 4.550 -0.076 0.000 0.287 154 Y C 2.037 178.090 175.900 0.255 0.000 1.164 154 Y CA 1.397 59.558 58.100 0.101 0.000 1.229 154 Y CB -1.513 36.922 38.460 -0.041 0.000 0.977 154 Y HN 0.419 nan 8.280 nan 0.000 0.538 155 V N -1.616 117.972 119.914 -0.543 0.000 2.626 155 V HA -0.196 3.882 4.120 -0.071 0.000 0.252 155 V C 1.786 177.887 176.094 0.012 0.000 1.067 155 V CA 2.018 64.097 62.300 -0.369 0.000 1.081 155 V CB -0.578 31.009 31.823 -0.394 0.000 0.686 155 V HN 0.377 nan 8.190 nan 0.000 0.468 156 D N 0.313 120.842 120.400 0.215 0.000 2.219 156 D HA -0.079 4.518 4.640 -0.071 0.000 0.205 156 D C 1.906 178.310 176.300 0.173 0.000 0.970 156 D CA 1.399 55.636 54.000 0.394 0.000 0.851 156 D CB -0.148 40.930 40.800 0.462 0.000 0.943 156 D HN 0.570 nan 8.370 nan 0.000 0.488 157 F N 1.012 121.024 119.950 0.103 0.000 2.146 157 F HA -0.060 4.424 4.527 -0.072 0.000 0.298 157 F C 2.463 178.268 175.800 0.009 0.000 1.096 157 F CA 0.543 58.560 58.000 0.030 0.000 1.275 157 F CB -0.649 38.410 39.000 0.098 0.000 1.008 157 F HN -0.094 nan 8.300 nan 0.000 0.480 158 L N -0.494 120.841 121.223 0.187 0.000 2.027 158 L HA -0.178 4.120 4.340 -0.071 0.000 0.206 158 L C 2.750 179.589 176.870 -0.051 0.000 1.074 158 L CA 1.240 56.120 54.840 0.067 0.000 0.745 158 L CB -1.150 40.929 42.059 0.034 0.000 0.898 158 L HN 0.137 nan 8.230 nan 0.000 0.433 159 A N -0.617 122.109 122.820 -0.158 0.000 1.902 159 A HA -0.285 3.992 4.320 -0.071 0.000 0.217 159 A C 2.218 179.712 177.584 -0.150 0.000 1.181 159 A CA 1.599 53.404 52.037 -0.387 0.000 0.623 159 A CB -0.927 17.515 19.000 -0.930 0.000 0.818 159 A HN 0.495 nan 8.150 nan 0.000 0.443 160 Y N 1.061 121.314 120.300 -0.078 0.000 2.128 160 Y HA -0.264 4.247 4.550 -0.065 0.000 0.284 160 Y C 2.044 177.891 175.900 -0.088 0.000 1.154 160 Y CA 2.214 60.233 58.100 -0.135 0.000 1.149 160 Y CB -0.505 37.384 38.460 -0.952 0.000 0.976 160 Y HN 0.433 nan 8.280 nan 0.000 0.505 161 D N 0.097 120.419 120.400 -0.131 0.000 2.106 161 D HA -0.236 4.362 4.640 -0.071 0.000 0.191 161 D C 2.047 178.292 176.300 -0.092 0.000 0.997 161 D CA 1.894 55.871 54.000 -0.039 0.000 0.834 161 D CB -0.452 40.441 40.800 0.155 0.000 0.956 161 D HN 0.408 nan 8.370 nan 0.000 0.448 162 I N 0.003 120.522 120.570 -0.085 0.000 2.353 162 I HA -0.095 4.032 4.170 -0.071 0.000 0.248 162 I C 2.134 178.246 176.117 -0.009 0.000 1.119 162 I CA 0.841 62.134 61.300 -0.012 0.000 1.417 162 I CB -0.171 37.793 38.000 -0.060 0.000 1.078 162 I HN 0.137 nan 8.210 nan 0.000 0.421 163 L N -0.206 120.894 121.223 -0.206 0.000 2.093 163 L HA -0.209 4.088 4.340 -0.071 0.000 0.208 163 L C 2.192 179.046 176.870 -0.027 0.000 1.085 163 L CA 1.775 56.523 54.840 -0.154 0.000 0.755 163 L CB -0.796 41.155 42.059 -0.180 0.000 0.904 163 L HN 0.284 nan 8.230 nan 0.000 0.435 164 D N -0.184 120.109 120.400 -0.178 0.000 2.097 164 D HA -0.227 4.370 4.640 -0.071 0.000 0.195 164 D C 2.243 178.595 176.300 0.087 0.000 0.989 164 D CA 1.451 55.372 54.000 -0.131 0.000 0.827 164 D CB 0.084 40.637 40.800 -0.411 0.000 0.966 164 D HN 0.239 nan 8.370 nan 0.000 0.456 165 Q N -1.324 118.521 119.800 0.074 0.000 2.084 165 Q HA -0.192 4.105 4.340 -0.071 0.000 0.202 165 Q C 2.117 178.236 176.000 0.199 0.000 0.978 165 Q CA 1.221 57.112 55.803 0.146 0.000 0.844 165 Q CB -0.240 28.557 28.738 0.099 0.000 0.898 165 Q HN 0.479 nan 8.270 nan 0.000 0.426 166 Y N -0.252 120.120 120.300 0.119 0.000 2.181 166 Y HA -0.256 4.250 4.550 -0.072 0.000 0.288 166 Y C 2.344 178.385 175.900 0.234 0.000 1.146 166 Y CA 1.662 59.853 58.100 0.151 0.000 1.164 166 Y CB -0.374 38.137 38.460 0.085 0.000 0.982 166 Y HN 0.321 nan 8.280 nan 0.000 0.515 167 H N -0.322 118.894 119.070 0.244 0.000 2.387 167 H HA -0.147 4.366 4.556 -0.071 0.000 0.299 167 H C 2.105 177.543 175.328 0.183 0.000 1.090 167 H CA 1.713 57.873 56.048 0.186 0.000 1.332 167 H CB -0.103 29.739 29.762 0.132 0.000 1.386 167 H HN 0.320 nan 8.280 nan 0.000 0.516 168 I N -0.104 120.584 120.570 0.196 0.000 2.252 168 I HA -0.267 3.860 4.170 -0.071 0.000 0.245 168 I C 2.333 178.596 176.117 0.243 0.000 1.102 168 I CA 0.921 62.342 61.300 0.200 0.000 1.385 168 I CB -0.382 37.801 38.000 0.305 0.000 1.064 168 I HN 0.173 nan 8.210 nan 0.000 0.414 169 F N 1.458 121.421 119.950 0.022 0.000 2.186 169 F HA -0.139 4.345 4.527 -0.072 0.000 0.299 169 F C 1.285 177.002 175.800 -0.137 0.000 1.090 169 F CA 1.188 59.017 58.000 -0.285 0.000 1.307 169 F CB 0.336 38.980 39.000 -0.594 0.000 1.019 169 F HN -0.058 nan 8.300 nan 0.000 0.489 170 E N -0.198 120.054 120.200 0.086 0.000 2.761 170 E HA 0.271 4.578 4.350 -0.071 0.000 0.266 170 E C -2.154 174.469 176.600 0.038 0.000 1.097 170 E CA -2.816 53.617 56.400 0.055 0.000 0.773 170 E CB 0.754 30.573 29.700 0.198 0.000 1.453 170 E HN -0.075 nan 8.360 nan 0.000 0.388 171 P HA -0.168 nan 4.420 nan 0.000 0.220 171 P C 0.552 177.844 177.300 -0.014 0.000 1.144 171 P CA 1.019 63.990 63.100 -0.215 0.000 0.800 171 P CB 0.381 31.970 31.700 -0.184 0.000 0.772 172 K N -1.010 119.432 120.400 0.070 0.000 2.374 172 K HA 0.089 4.366 4.320 -0.071 0.000 0.196 172 K C 1.818 178.521 176.600 0.173 0.000 1.023 172 K CA 0.321 56.679 56.287 0.119 0.000 1.103 172 K CB -0.985 31.555 32.500 0.067 0.000 0.848 172 K HN 0.313 nan 8.250 nan 0.000 0.528 173 C N -0.306 119.134 119.300 0.234 0.000 2.419 173 C HA 0.012 4.429 4.460 -0.071 0.000 0.281 173 C C 1.717 176.910 174.990 0.337 0.000 1.336 173 C CA 0.150 59.333 59.018 0.275 0.000 1.770 173 C CB -0.940 26.977 27.740 0.295 0.000 1.929 173 C HN 0.141 nan 8.230 nan 0.000 0.509 174 L N 1.141 122.558 121.223 0.324 0.000 2.607 174 L HA 0.218 4.515 4.340 -0.071 0.000 0.228 174 L C 1.795 178.778 176.870 0.188 0.000 1.123 174 L CA 0.949 55.971 54.840 0.304 0.000 0.890 174 L CB -0.775 41.387 42.059 0.172 0.000 1.103 174 L HN 0.243 nan 8.230 nan 0.000 0.468 175 D N 0.665 121.134 120.400 0.116 0.000 2.104 175 D HA -0.144 4.453 4.640 -0.071 0.000 0.194 175 D C 2.051 178.285 176.300 -0.109 0.000 0.994 175 D CA 1.621 55.632 54.000 0.018 0.000 0.830 175 D CB 0.151 40.964 40.800 0.022 0.000 0.959 175 D HN 0.289 nan 8.370 nan 0.000 0.452 176 A N -0.421 122.209 122.820 -0.318 0.000 2.235 176 A HA 0.028 4.305 4.320 -0.071 0.000 0.208 176 A C 0.113 177.222 177.584 -0.791 0.000 1.172 176 A CA 0.152 51.818 52.037 -0.617 0.000 0.786 176 A CB -0.399 18.115 19.000 -0.810 0.000 0.804 176 A HN 0.085 nan 8.150 nan 0.000 0.479 177 F N -0.486 119.484 119.950 0.033 0.000 2.550 177 F HA 0.335 4.820 4.527 -0.071 0.000 0.348 177 F C -1.862 173.953 175.800 0.024 0.000 1.219 177 F CA -2.561 55.457 58.000 0.029 0.000 1.203 177 F CB 1.150 40.175 39.000 0.042 0.000 1.436 177 F HN -0.009 nan 8.300 nan 0.000 0.541 178 P HA -0.199 nan 4.420 nan 0.000 0.218 178 P C 1.317 178.662 177.300 0.076 0.000 1.148 178 P CA 1.498 64.639 63.100 0.069 0.000 0.822 178 P CB 0.162 31.878 31.700 0.028 0.000 0.784 179 N N 0.431 119.180 118.700 0.082 0.000 2.289 179 N HA -0.139 4.558 4.740 -0.071 0.000 0.184 179 N C 1.695 177.254 175.510 0.082 0.000 1.016 179 N CA 1.249 54.325 53.050 0.044 0.000 0.872 179 N CB -1.543 36.942 38.487 -0.003 0.000 0.973 179 N HN 0.234 nan 8.380 nan 0.000 0.433 180 L N -0.241 121.060 121.223 0.131 0.000 2.131 180 L HA 0.072 4.369 4.340 -0.071 0.000 0.206 180 L C 2.539 179.518 176.870 0.182 0.000 1.087 180 L CA 0.833 55.772 54.840 0.165 0.000 0.767 180 L CB -0.331 41.810 42.059 0.137 0.000 0.917 180 L HN 0.105 nan 8.230 nan 0.000 0.441 181 K N 0.129 120.600 120.400 0.118 0.000 2.057 181 K HA -0.177 4.100 4.320 -0.071 0.000 0.207 181 K C 1.693 178.334 176.600 0.067 0.000 1.049 181 K CA 1.535 57.858 56.287 0.060 0.000 0.931 181 K CB -0.007 32.517 32.500 0.041 0.000 0.714 181 K HN 0.248 nan 8.250 nan 0.000 0.440 182 D N 0.083 120.522 120.400 0.065 0.000 2.117 182 D HA -0.167 4.430 4.640 -0.071 0.000 0.198 182 D C 1.613 177.928 176.300 0.025 0.000 0.982 182 D CA 0.825 54.840 54.000 0.024 0.000 0.828 182 D CB -0.259 40.537 40.800 -0.007 0.000 0.967 182 D HN 0.115 nan 8.370 nan 0.000 0.464 183 F N 1.670 121.587 119.950 -0.055 0.000 2.095 183 F HA -0.167 4.317 4.527 -0.071 0.000 0.298 183 F C 2.096 177.970 175.800 0.124 0.000 1.104 183 F CA 1.238 59.217 58.000 -0.034 0.000 1.232 183 F CB -0.330 38.672 39.000 0.003 0.000 0.987 183 F HN -0.124 nan 8.300 nan 0.000 0.475 184 L N 0.080 121.355 121.223 0.086 0.000 2.042 184 L HA -0.220 4.077 4.340 -0.071 0.000 0.210 184 L C 2.818 179.737 176.870 0.081 0.000 1.076 184 L CA 1.305 56.221 54.840 0.127 0.000 0.749 184 L CB -1.383 40.774 42.059 0.164 0.000 0.893 184 L HN 0.291 nan 8.230 nan 0.000 0.432 185 A N -0.148 122.687 122.820 0.025 0.000 1.929 185 A HA -0.194 4.084 4.320 -0.071 0.000 0.216 185 A C 2.469 180.026 177.584 -0.045 0.000 1.176 185 A CA 1.346 53.388 52.037 0.008 0.000 0.628 185 A CB -0.502 18.501 19.000 0.005 0.000 0.816 185 A HN 0.329 nan 8.150 nan 0.000 0.444 186 R N -1.685 118.745 120.500 -0.117 0.000 2.075 186 R HA -0.127 4.171 4.340 -0.071 0.000 0.232 186 R C 1.940 178.195 176.300 -0.076 0.000 1.126 186 R CA 1.709 57.714 56.100 -0.158 0.000 0.963 186 R CB -0.414 29.672 30.300 -0.356 0.000 0.858 186 R HN 0.481 nan 8.270 nan 0.000 0.435 187 F N 1.801 121.573 119.950 -0.297 0.000 2.113 187 F HA -0.112 4.376 4.527 -0.066 0.000 0.297 187 F C 1.808 177.409 175.800 -0.331 0.000 1.103 187 F CA 1.747 59.548 58.000 -0.332 0.000 1.248 187 F CB -0.021 38.573 39.000 -0.677 0.000 0.999 187 F HN 0.061 nan 8.300 nan 0.000 0.475 188 E N -0.565 119.578 120.200 -0.096 0.000 2.347 188 E HA -0.066 4.241 4.350 -0.071 0.000 0.196 188 E C 2.252 178.775 176.600 -0.127 0.000 1.008 188 E CA 0.662 57.001 56.400 -0.101 0.000 0.852 188 E CB -0.423 29.307 29.700 0.049 0.000 0.783 188 E HN 0.549 nan 8.360 nan 0.000 0.505 189 G N 0.625 109.358 108.800 -0.112 0.000 2.712 189 G HA2 0.000 3.918 3.960 -0.071 0.000 0.212 189 G HA3 0.000 3.918 3.960 -0.071 0.000 0.212 189 G C 0.586 175.434 174.900 -0.086 0.000 1.142 189 G CA -0.255 44.800 45.100 -0.074 0.000 0.789 189 G HN 0.026 nan 8.290 nan 0.000 0.535 190 L N 0.915 122.040 121.223 -0.164 0.000 2.490 190 L HA 0.067 4.364 4.340 -0.071 0.000 0.274 190 L C 2.035 178.851 176.870 -0.090 0.000 1.201 190 L CA -0.543 54.225 54.840 -0.120 0.000 0.869 190 L CB 0.667 42.592 42.059 -0.223 0.000 1.123 190 L HN 0.003 nan 8.230 nan 0.000 0.484 191 K N 2.986 123.357 120.400 -0.048 0.000 2.000 191 K HA -0.203 4.074 4.320 -0.071 0.000 0.218 191 K C 1.708 178.282 176.600 -0.044 0.000 1.053 191 K CA 1.812 58.071 56.287 -0.046 0.000 0.946 191 K CB 0.070 32.541 32.500 -0.047 0.000 0.723 191 K HN 0.526 nan 8.250 nan 0.000 0.446 192 K N 0.548 120.918 120.400 -0.050 0.000 2.152 192 K HA -0.113 4.164 4.320 -0.071 0.000 0.206 192 K C 2.138 178.750 176.600 0.020 0.000 1.048 192 K CA 0.784 57.056 56.287 -0.026 0.000 0.933 192 K CB -0.205 32.259 32.500 -0.060 0.000 0.721 192 K HN 0.254 nan 8.250 nan 0.000 0.447 193 I N 0.630 121.187 120.570 -0.022 0.000 2.252 193 I HA -0.181 3.946 4.170 -0.071 0.000 0.245 193 I C 2.559 178.665 176.117 -0.018 0.000 1.102 193 I CA 1.006 62.289 61.300 -0.027 0.000 1.385 193 I CB -1.385 36.447 38.000 -0.280 0.000 1.064 193 I HN 0.098 nan 8.210 nan 0.000 0.414 194 S N 0.907 116.571 115.700 -0.061 0.000 2.359 194 S HA -0.197 4.230 4.470 -0.071 0.000 0.224 194 S C 2.258 176.833 174.600 -0.043 0.000 1.035 194 S CA 1.780 59.944 58.200 -0.060 0.000 1.018 194 S CB -0.194 62.975 63.200 -0.051 0.000 0.876 194 S HN 0.477 nan 8.310 nan 0.000 0.448 195 A N 0.228 123.046 122.820 -0.003 0.000 1.877 195 A HA -0.071 4.207 4.320 -0.071 0.000 0.216 195 A C 2.074 179.693 177.584 0.059 0.000 1.186 195 A CA 1.818 53.867 52.037 0.020 0.000 0.620 195 A CB -1.317 17.703 19.000 0.033 0.000 0.822 195 A HN 0.757 nan 8.150 nan 0.000 0.443 196 Y N 0.278 120.547 120.300 -0.053 0.000 2.128 196 Y HA -0.201 4.316 4.550 -0.055 0.000 0.284 196 Y C 2.248 178.076 175.900 -0.119 0.000 1.154 196 Y CA 2.015 60.101 58.100 -0.023 0.000 1.149 196 Y CB -0.484 37.986 38.460 0.017 0.000 0.976 196 Y HN 0.294 nan 8.280 nan 0.000 0.505 197 M N -0.121 119.238 119.600 -0.402 0.000 2.358 197 M HA -0.210 4.227 4.480 -0.071 0.000 0.264 197 M C 1.514 177.523 176.300 -0.486 0.000 1.064 197 M CA 1.673 56.443 55.300 -0.884 0.000 1.093 197 M CB -0.141 32.051 32.600 -0.679 0.000 1.401 197 M HN 0.149 nan 8.290 nan 0.000 0.440 198 K N -0.320 119.948 120.400 -0.220 0.000 2.374 198 K HA 0.083 4.360 4.320 -0.071 0.000 0.196 198 K C 0.812 177.387 176.600 -0.042 0.000 1.023 198 K CA 0.013 56.244 56.287 -0.094 0.000 1.103 198 K CB 0.299 32.768 32.500 -0.051 0.000 0.848 198 K HN 0.295 nan 8.250 nan 0.000 0.528 199 S N 0.001 115.671 115.700 -0.050 0.000 2.681 199 S HA 0.078 4.505 4.470 -0.071 0.000 0.270 199 S C 1.291 175.912 174.600 0.036 0.000 1.209 199 S CA -0.372 57.836 58.200 0.013 0.000 0.988 199 S CB 1.606 64.851 63.200 0.076 0.000 1.006 199 S HN 0.144 nan 8.310 nan 0.000 0.558 200 S N 0.540 116.272 115.700 0.053 0.000 2.489 200 S HA -0.002 4.425 4.470 -0.071 0.000 0.228 200 S C 1.540 176.187 174.600 0.079 0.000 0.995 200 S CA 0.041 58.274 58.200 0.056 0.000 0.934 200 S CB -0.477 62.749 63.200 0.043 0.000 0.771 200 S HN 0.763 nan 8.310 nan 0.000 0.522 201 R N -0.583 119.988 120.500 0.118 0.000 2.200 201 R HA 0.172 4.469 4.340 -0.071 0.000 0.208 201 R C 0.169 176.576 176.300 0.178 0.000 1.033 201 R CA 0.177 56.396 56.100 0.198 0.000 1.000 201 R CB -0.305 30.212 30.300 0.361 0.000 0.906 201 R HN 0.481 nan 8.270 nan 0.000 0.462 202 Y N 1.822 122.014 120.300 -0.180 0.000 2.712 202 Y HA 0.035 4.542 4.550 -0.072 0.000 0.333 202 Y C -0.145 175.724 175.900 -0.051 0.000 1.225 202 Y CA 0.177 58.091 58.100 -0.311 0.000 1.499 202 Y CB 0.376 38.550 38.460 -0.476 0.000 1.288 202 Y HN -0.033 nan 8.280 nan 0.000 0.575 203 L N 6.708 127.715 121.223 -0.360 0.000 2.492 203 L HA 0.219 4.516 4.340 -0.071 0.000 0.258 203 L C 0.254 176.812 176.870 -0.519 0.000 1.028 203 L CA 0.091 54.747 54.840 -0.307 0.000 0.900 203 L CB 0.820 42.849 42.059 -0.049 0.000 1.191 203 L HN 0.870 nan 8.230 nan 0.000 0.459 204 S N 0.258 115.525 115.700 -0.722 0.000 2.486 204 S HA 0.141 4.569 4.470 -0.071 0.000 0.220 204 S C 0.668 175.034 174.600 -0.390 0.000 1.011 204 S CA 0.547 58.369 58.200 -0.630 0.000 0.921 204 S CB 0.110 63.015 63.200 -0.492 0.000 0.785 204 S HN 0.663 nan 8.310 nan 0.000 0.517 205 T N -0.418 113.954 114.554 -0.304 0.000 2.853 205 T HA 0.618 4.926 4.350 -0.071 0.000 0.311 205 T C -3.530 171.045 174.700 -0.208 0.000 1.307 205 T CA -1.744 60.195 62.100 -0.268 0.000 1.019 205 T CB 1.665 70.383 68.868 -0.251 0.000 1.264 205 T HN -0.028 nan 8.240 nan 0.000 0.497 206 P HA 0.435 nan 4.420 nan 0.000 0.274 206 P C 0.512 177.634 177.300 -0.296 0.000 1.237 206 P CA -0.658 62.281 63.100 -0.269 0.000 0.793 206 P CB 1.198 32.772 31.700 -0.210 0.000 0.977 207 I N -0.373 119.931 120.570 -0.444 0.000 2.400 207 I HA -0.052 4.075 4.170 -0.071 0.000 0.248 207 I C 0.846 176.591 176.117 -0.621 0.000 1.109 207 I CA 1.111 62.050 61.300 -0.601 0.000 1.425 207 I CB -0.205 37.311 38.000 -0.807 0.000 1.094 207 I HN 0.175 nan 8.210 nan 0.000 0.425 208 F N -0.131 119.748 119.950 -0.118 0.000 2.585 208 F HA 0.379 4.864 4.527 -0.069 0.000 0.350 208 F C 1.071 176.795 175.800 -0.126 0.000 1.074 208 F CA -1.169 56.799 58.000 -0.053 0.000 1.032 208 F CB 0.424 39.384 39.000 -0.067 0.000 1.330 208 F HN -0.195 nan 8.300 nan 0.000 0.495 209 S N -0.060 115.711 115.700 0.119 0.000 2.640 209 S HA 0.241 4.668 4.470 -0.071 0.000 0.262 209 S C 0.737 175.232 174.600 -0.174 0.000 1.232 209 S CA -0.514 57.620 58.200 -0.110 0.000 0.988 209 S CB 0.573 63.644 63.200 -0.215 0.000 1.034 209 S HN 0.603 nan 8.310 nan 0.000 0.569 210 K N -0.155 120.094 120.400 -0.251 0.000 2.283 210 K HA 0.080 4.357 4.320 -0.071 0.000 0.202 210 K C 1.785 178.191 176.600 -0.323 0.000 1.048 210 K CA 0.847 57.005 56.287 -0.214 0.000 0.948 210 K CB -0.677 31.793 32.500 -0.051 0.000 0.742 210 K HN 0.402 nan 8.250 nan 0.000 0.458 211 L N 1.121 122.046 121.223 -0.497 0.000 2.131 211 L HA -0.115 4.182 4.340 -0.071 0.000 0.210 211 L C 1.232 177.826 176.870 -0.460 0.000 1.092 211 L CA 0.735 55.334 54.840 -0.403 0.000 0.759 211 L CB -0.683 41.255 42.059 -0.200 0.000 0.903 211 L HN 0.094 nan 8.230 nan 0.000 0.435 212 A N -0.538 121.822 122.820 -0.767 0.000 2.429 212 A HA 0.060 4.337 4.320 -0.071 0.000 0.242 212 A C 0.987 178.223 177.584 -0.581 0.000 1.088 212 A CA -0.107 51.289 52.037 -1.069 0.000 0.784 212 A CB 0.211 18.596 19.000 -1.025 0.000 1.038 212 A HN 0.275 nan 8.150 nan 0.000 0.501 213 Q N -1.373 118.060 119.800 -0.611 0.000 2.319 213 Q HA 0.109 4.406 4.340 -0.071 0.000 0.202 213 Q C -0.830 174.820 176.000 -0.583 0.000 0.896 213 Q CA 0.345 55.817 55.803 -0.551 0.000 0.942 213 Q CB 0.506 28.842 28.738 -0.671 0.000 1.083 213 Q HN 0.688 nan 8.270 nan 0.000 0.510 214 W N -0.311 120.602 121.300 -0.644 0.000 3.372 214 W HA 0.318 4.935 4.660 -0.072 0.000 0.315 214 W C -0.189 176.274 176.519 -0.093 0.000 1.223 214 W CA -0.446 56.671 57.345 -0.380 0.000 1.202 214 W CB 1.055 30.306 29.460 -0.348 0.000 1.367 214 W HN -0.104 nan 8.180 nan 0.000 0.531 215 S N 3.494 118.572 115.700 -1.037 0.000 3.550 215 S HA -0.294 4.133 4.470 -0.071 0.000 0.372 215 S C 0.421 174.759 174.600 -0.437 0.000 0.966 215 S CA 1.664 59.261 58.200 -1.005 0.000 1.229 215 S CB -1.683 60.493 63.200 -1.707 0.000 0.917 215 S HN 0.782 nan 8.310 nan 0.000 0.496 216 N N 0.081 118.594 118.700 -0.312 0.000 2.204 216 N HA 0.191 4.888 4.740 -0.071 0.000 0.219 216 N C -0.065 175.343 175.510 -0.170 0.000 1.151 216 N CA -0.289 52.638 53.050 -0.204 0.000 0.867 216 N CB 0.335 38.688 38.487 -0.223 0.000 1.043 216 N HN 0.785 nan 8.380 nan 0.000 0.516 217 K N 0.000 120.286 120.400 -0.190 0.000 2.780 217 K HA 0.000 4.277 4.320 -0.071 0.000 0.191 217 K CA 0.000 56.203 56.287 -0.139 0.000 0.838 217 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543