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 3mvl_1_B DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARH XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPPL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.329 176.300 0.048 0.000 0.893 5 R CA 0.000 56.139 56.100 0.064 0.000 0.921 5 R CB 0.000 30.347 30.300 0.079 0.000 0.687 6 P HA 0.449 nan 4.420 nan 0.000 0.282 6 P C -0.774 176.531 177.300 0.008 0.000 1.287 6 P CA -0.318 62.751 63.100 -0.052 0.000 0.792 6 P CB 0.679 32.248 31.700 -0.219 0.000 1.163 7 T N 0.355 114.871 114.554 -0.063 0.000 2.770 7 T HA 0.433 4.892 4.350 0.180 0.000 0.283 7 T C -0.513 174.160 174.700 -0.045 0.000 0.988 7 T CA -0.025 62.097 62.100 0.036 0.000 0.957 7 T CB -0.035 68.857 68.868 0.039 0.000 0.930 7 T HN 0.117 nan 8.240 nan 0.000 0.443 8 F N 3.878 123.831 119.950 0.005 0.000 2.404 8 F HA 0.444 5.079 4.527 0.180 0.000 0.345 8 F C 0.223 176.054 175.800 0.052 0.000 1.110 8 F CA -0.973 57.012 58.000 -0.026 0.000 1.130 8 F CB 0.608 39.586 39.000 -0.037 0.000 1.129 8 F HN 0.562 nan 8.300 nan 0.000 0.500 9 Y N 1.841 122.207 120.300 0.111 0.000 2.446 9 Y HA 0.742 5.400 4.550 0.180 0.000 0.338 9 Y C -0.571 175.422 175.900 0.155 0.000 1.055 9 Y CA -1.503 56.660 58.100 0.105 0.000 1.101 9 Y CB 1.010 39.498 38.460 0.046 0.000 1.221 9 Y HN 0.566 nan 8.280 nan 0.000 0.460 10 R N 2.901 123.549 120.500 0.247 0.000 2.540 10 R HA 0.495 4.943 4.340 0.180 0.000 0.287 10 R C -1.347 175.125 176.300 0.287 0.000 0.980 10 R CA -0.671 55.544 56.100 0.191 0.000 0.966 10 R CB 1.394 31.794 30.300 0.168 0.000 1.106 10 R HN 1.012 nan 8.270 nan 0.000 0.480 11 Q N 1.352 121.303 119.800 0.252 0.000 2.527 11 Q HA 0.207 4.655 4.340 0.180 0.000 0.280 11 Q C -1.864 174.280 176.000 0.240 0.000 0.977 11 Q CA -0.915 55.041 55.803 0.255 0.000 0.837 11 Q CB 1.742 30.675 28.738 0.326 0.000 1.454 11 Q HN 0.536 nan 8.270 nan 0.000 0.387 12 E N 2.995 123.306 120.200 0.186 0.000 2.114 12 E HA 0.372 4.830 4.350 0.180 0.000 0.266 12 E C -1.378 175.308 176.600 0.143 0.000 0.896 12 E CA -0.603 55.908 56.400 0.185 0.000 0.750 12 E CB 0.983 30.765 29.700 0.138 0.000 1.121 12 E HN 0.626 nan 8.360 nan 0.000 0.413 13 L N 5.092 126.413 121.223 0.164 0.000 2.301 13 L HA 0.318 4.766 4.340 0.180 0.000 0.278 13 L C -0.187 176.752 176.870 0.115 0.000 1.022 13 L CA -0.600 54.274 54.840 0.056 0.000 0.854 13 L CB 0.706 42.669 42.059 -0.159 0.000 1.226 13 L HN 0.553 nan 8.230 nan 0.000 0.429 14 N N 3.861 122.610 118.700 0.083 0.000 2.573 14 N HA -0.222 4.626 4.740 0.180 0.000 0.280 14 N C 0.603 176.175 175.510 0.104 0.000 1.187 14 N CA 0.928 54.026 53.050 0.080 0.000 0.717 14 N CB -0.240 38.286 38.487 0.065 0.000 0.899 14 N HN 0.732 nan 8.380 nan 0.000 0.546 15 K N -2.379 118.076 120.400 0.093 0.000 9.188 15 K HA -0.256 4.172 4.320 0.180 0.000 0.503 15 K C 0.643 177.307 176.600 0.106 0.000 0.367 15 K CA 2.298 58.636 56.287 0.084 0.000 1.958 15 K CB -1.417 31.119 32.500 0.060 0.000 0.698 15 K HN 0.572 nan 8.250 nan 0.000 1.029 16 T N 0.787 115.420 114.554 0.133 0.000 2.903 16 T HA 0.390 4.848 4.350 0.180 0.000 0.314 16 T C 0.210 175.036 174.700 0.210 0.000 1.078 16 T CA -0.068 62.108 62.100 0.126 0.000 1.114 16 T CB 0.124 69.040 68.868 0.080 0.000 0.987 16 T HN 0.217 nan 8.240 nan 0.000 0.548 17 I N 4.152 124.790 120.570 0.115 0.000 2.331 17 I HA 0.340 4.618 4.170 0.180 0.000 0.292 17 I C -0.604 175.596 176.117 0.138 0.000 0.998 17 I CA -0.549 60.851 61.300 0.167 0.000 1.267 17 I CB 0.954 39.014 38.000 0.099 0.000 1.386 17 I HN 0.611 nan 8.210 nan 0.000 0.476 18 W N 5.014 126.402 121.300 0.147 0.000 2.570 18 W HA 0.539 5.307 4.660 0.180 0.000 0.337 18 W C -0.063 176.526 176.519 0.118 0.000 1.067 18 W CA -0.453 57.025 57.345 0.221 0.000 1.229 18 W CB 1.140 30.710 29.460 0.183 0.000 1.355 18 W HN 0.297 nan 8.180 nan 0.000 0.555 19 E N 2.501 122.862 120.200 0.268 0.000 2.409 19 E HA 0.350 4.808 4.350 0.180 0.000 0.259 19 E C -1.359 175.306 176.600 0.108 0.000 0.932 19 E CA -0.365 56.116 56.400 0.135 0.000 0.809 19 E CB 1.612 31.426 29.700 0.191 0.000 1.341 19 E HN 0.370 nan 8.360 nan 0.000 0.405 20 V N 0.595 120.375 119.914 -0.224 0.000 3.001 20 V HA 0.714 4.942 4.120 0.180 0.000 0.314 20 V C -2.790 172.771 176.094 -0.888 0.000 1.099 20 V CA -2.665 59.318 62.300 -0.528 0.000 0.989 20 V CB 1.780 33.463 31.823 -0.234 0.000 1.040 20 V HN 0.286 nan 8.190 nan 0.000 0.434 21 P HA 0.121 nan 4.420 nan 0.000 0.273 21 P C 0.645 177.780 177.300 -0.275 0.000 1.258 21 P CA 0.122 62.722 63.100 -0.833 0.000 0.802 21 P CB 0.279 31.511 31.700 -0.780 0.000 1.040 22 E N 0.568 120.631 120.200 -0.228 0.000 2.478 22 E HA -0.165 4.293 4.350 0.180 0.000 0.198 22 E C 1.347 177.867 176.600 -0.133 0.000 1.046 22 E CA 0.576 56.917 56.400 -0.099 0.000 0.870 22 E CB -0.328 29.314 29.700 -0.096 0.000 0.818 22 E HN 0.406 nan 8.360 nan 0.000 0.527 23 R N 0.122 120.458 120.500 -0.274 0.000 2.123 23 R HA 0.033 4.481 4.340 0.180 0.000 0.209 23 R C 0.120 176.222 176.300 -0.329 0.000 1.078 23 R CA -0.045 55.833 56.100 -0.371 0.000 1.028 23 R CB -0.554 29.400 30.300 -0.577 0.000 0.939 23 R HN 0.030 nan 8.270 nan 0.000 0.463 24 Y N 3.437 123.731 120.300 -0.011 0.000 2.680 24 Y HA 0.166 4.825 4.550 0.180 0.000 0.356 24 Y C 0.330 176.323 175.900 0.156 0.000 1.122 24 Y CA -0.169 57.966 58.100 0.060 0.000 1.509 24 Y CB -0.016 38.458 38.460 0.023 0.000 1.245 24 Y HN 0.050 nan 8.280 nan 0.000 0.513 25 Q N 1.632 121.588 119.800 0.259 0.000 2.205 25 Q HA 0.259 4.707 4.340 0.180 0.000 0.249 25 Q C 0.088 176.202 176.000 0.191 0.000 0.948 25 Q CA -0.893 55.022 55.803 0.187 0.000 0.895 25 Q CB 1.123 29.942 28.738 0.136 0.000 1.249 25 Q HN 0.741 nan 8.270 nan 0.000 0.458 26 N N -0.209 118.542 118.700 0.084 0.000 2.708 26 N HA -0.177 4.671 4.740 0.180 0.000 0.255 26 N C -0.912 174.637 175.510 0.065 0.000 1.046 26 N CA 0.065 53.142 53.050 0.046 0.000 0.715 26 N CB -0.886 37.609 38.487 0.014 0.000 0.895 26 N HN 0.363 nan 8.380 nan 0.000 0.545 27 L N 0.917 122.182 121.223 0.070 0.000 2.418 27 L HA 0.280 4.728 4.340 0.180 0.000 0.274 27 L C 0.657 177.490 176.870 -0.062 0.000 1.135 27 L CA 0.673 55.516 54.840 0.005 0.000 0.870 27 L CB 0.347 42.412 42.059 0.010 0.000 1.154 27 L HN 0.574 nan 8.230 nan 0.000 0.462 28 S N 4.556 120.198 115.700 -0.096 0.000 2.677 28 S HA 0.642 5.220 4.470 0.180 0.000 0.283 28 S C -2.763 171.759 174.600 -0.130 0.000 1.159 28 S CA -1.432 56.712 58.200 -0.094 0.000 1.001 28 S CB 2.277 65.452 63.200 -0.041 0.000 1.032 28 S HN 0.269 nan 8.310 nan 0.000 0.487 29 P HA 0.190 nan 4.420 nan 0.000 0.269 29 P C 0.977 178.241 177.300 -0.059 0.000 1.215 29 P CA -0.519 62.507 63.100 -0.123 0.000 0.780 29 P CB 0.751 32.398 31.700 -0.087 0.000 0.898 30 V N -0.938 118.954 119.914 -0.038 0.000 3.359 30 V HA 0.640 4.868 4.120 0.180 0.000 0.245 30 V C 0.731 176.823 176.094 -0.004 0.000 1.247 30 V CA 0.967 63.258 62.300 -0.015 0.000 1.145 30 V CB -0.382 31.436 31.823 -0.008 0.000 0.906 30 V HN 0.781 nan 8.190 nan 0.000 0.464 31 G N -0.069 108.732 108.800 0.003 0.000 2.334 31 G HA2 0.268 4.337 3.960 0.180 0.000 0.249 31 G HA3 0.268 4.337 3.960 0.180 0.000 0.249 31 G C -1.123 173.785 174.900 0.014 0.000 1.327 31 G CA -0.007 45.098 45.100 0.008 0.000 0.979 31 G HN 0.390 nan 8.290 nan 0.000 0.471 32 S N 0.223 115.922 115.700 -0.002 0.000 2.474 32 S HA 0.705 5.283 4.470 0.180 0.000 0.321 32 S C 0.543 175.116 174.600 -0.046 0.000 1.080 32 S CA 0.207 58.397 58.200 -0.017 0.000 1.106 32 S CB 1.030 64.218 63.200 -0.020 0.000 0.984 32 S HN 1.289 nan 8.310 nan 0.000 0.464 33 G N 1.446 110.207 108.800 -0.065 0.000 2.552 33 G HA2 0.636 4.704 3.960 0.180 0.000 0.318 33 G HA3 0.636 4.704 3.960 0.180 0.000 0.318 33 G C -0.299 174.479 174.900 -0.204 0.000 1.240 33 G CA -0.916 44.118 45.100 -0.110 0.000 1.002 33 G HN 0.884 nan 8.290 nan 0.000 0.493 34 A N -0.081 122.542 122.820 -0.328 0.000 2.526 34 A HA 0.466 4.894 4.320 0.180 0.000 0.267 34 A C -0.633 176.482 177.584 -0.782 0.000 1.095 34 A CA 0.075 51.693 52.037 -0.699 0.000 0.775 34 A CB -1.460 17.028 19.000 -0.854 0.000 1.036 34 A HN 1.467 nan 8.150 nan 0.000 0.510 35 Y N -0.320 119.910 120.300 -0.117 0.000 2.758 35 Y HA 0.036 4.694 4.550 0.180 0.000 0.065 35 Y C 0.993 176.773 175.900 -0.200 0.000 1.918 35 Y CA 1.138 59.134 58.100 -0.173 0.000 1.209 35 Y CB -1.593 36.726 38.460 -0.234 0.000 1.864 35 Y HN 2.604 nan 8.280 nan 0.000 0.294 36 G N -0.075 108.683 108.800 -0.071 0.000 2.549 36 G HA2 0.238 4.306 3.960 0.180 0.000 0.404 36 G HA3 0.238 4.306 3.960 0.180 0.000 0.404 36 G C -0.615 174.254 174.900 -0.051 0.000 1.292 36 G CA -0.542 44.489 45.100 -0.116 0.000 0.935 36 G HN 1.090 nan 8.290 nan 0.000 0.512 37 S N -1.653 114.050 115.700 0.005 0.000 2.608 37 S HA 0.730 5.309 4.470 0.180 0.000 0.291 37 S C 0.176 174.924 174.600 0.246 0.000 1.146 37 S CA -0.208 58.081 58.200 0.150 0.000 1.043 37 S CB 1.485 64.857 63.200 0.286 0.000 1.037 37 S HN 1.272 nan 8.310 nan 0.000 0.520 38 V N 2.586 122.604 119.914 0.173 0.000 2.459 38 V HA 0.531 4.759 4.120 0.180 0.000 0.295 38 V C -0.149 175.981 176.094 0.060 0.000 1.029 38 V CA -0.689 61.695 62.300 0.140 0.000 0.874 38 V CB 1.154 33.006 31.823 0.047 0.000 0.985 38 V HN 0.945 nan 8.190 nan 0.000 0.438 39 C N 3.582 122.870 119.300 -0.020 0.000 2.634 39 C HA 0.894 5.463 4.460 0.180 0.000 0.313 39 C C 0.476 175.400 174.990 -0.109 0.000 1.198 39 C CA -0.489 58.390 59.018 -0.232 0.000 1.605 39 C CB 1.406 28.693 27.740 -0.756 0.000 2.196 39 C HN 1.045 nan 8.230 nan 0.000 0.486 40 A N 2.254 125.020 122.820 -0.090 0.000 2.312 40 A HA 0.953 5.381 4.320 0.180 0.000 0.326 40 A C -0.249 177.338 177.584 0.006 0.000 1.172 40 A CA 0.145 52.170 52.037 -0.019 0.000 0.821 40 A CB 0.936 19.937 19.000 0.002 0.000 1.166 40 A HN 1.577 nan 8.150 nan 0.000 0.493 41 A N 0.778 123.641 122.820 0.071 0.000 2.533 41 A HA 0.809 5.237 4.320 0.180 0.000 0.293 41 A C -1.617 176.102 177.584 0.225 0.000 1.228 41 A CA -0.435 51.694 52.037 0.153 0.000 0.689 41 A CB 0.759 19.872 19.000 0.187 0.000 1.303 41 A HN 1.505 nan 8.150 nan 0.000 0.444 42 F N 0.749 120.763 119.950 0.107 0.000 2.477 42 F HA 0.531 5.166 4.527 0.180 0.000 0.335 42 F C -0.701 175.152 175.800 0.088 0.000 1.130 42 F CA -0.458 57.590 58.000 0.079 0.000 0.948 42 F CB 1.626 40.649 39.000 0.038 0.000 1.154 42 F HN 0.505 nan 8.300 nan 0.000 0.439 43 D N 4.004 124.217 120.400 -0.312 0.000 2.453 43 D HA 0.100 4.849 4.640 0.180 0.000 0.223 43 D C 1.457 177.573 176.300 -0.306 0.000 1.183 43 D CA 0.351 54.210 54.000 -0.235 0.000 0.933 43 D CB 0.995 41.705 40.800 -0.150 0.000 1.038 43 D HN 0.703 nan 8.370 nan 0.000 0.513 44 T N 0.917 115.419 114.554 -0.087 0.000 2.714 44 T HA -0.306 4.152 4.350 0.180 0.000 0.268 44 T C 1.728 176.384 174.700 -0.072 0.000 1.036 44 T CA 1.107 63.218 62.100 0.018 0.000 1.148 44 T CB -0.127 68.754 68.868 0.022 0.000 0.856 44 T HN 0.312 nan 8.240 nan 0.000 0.462 45 K N 0.752 121.065 120.400 -0.146 0.000 2.209 45 K HA -0.086 4.342 4.320 0.180 0.000 0.204 45 K C 2.581 179.117 176.600 -0.107 0.000 1.048 45 K CA 1.822 58.034 56.287 -0.125 0.000 0.940 45 K CB -0.161 32.248 32.500 -0.153 0.000 0.729 45 K HN 0.793 nan 8.250 nan 0.000 0.451 46 T N -6.043 108.422 114.554 -0.148 0.000 2.980 46 T HA 0.218 4.676 4.350 0.180 0.000 0.252 46 T C 1.334 175.927 174.700 -0.178 0.000 0.962 46 T CA 0.697 62.718 62.100 -0.132 0.000 0.932 46 T CB 1.035 69.835 68.868 -0.112 0.000 1.188 46 T HN 0.241 nan 8.240 nan 0.000 0.500 47 G N 1.511 110.094 108.800 -0.362 0.000 2.217 47 G HA2 -0.187 3.881 3.960 0.180 0.000 0.246 47 G HA3 -0.187 3.881 3.960 0.180 0.000 0.246 47 G C -0.060 174.402 174.900 -0.731 0.000 0.990 47 G CA 0.098 44.861 45.100 -0.562 0.000 0.627 47 G HN 0.670 nan 8.290 nan 0.000 0.522 48 L N 1.271 122.238 121.223 -0.428 0.000 2.467 48 L HA 0.397 4.846 4.340 0.180 0.000 0.270 48 L C 1.207 177.903 176.870 -0.290 0.000 1.205 48 L CA -0.157 54.538 54.840 -0.243 0.000 0.828 48 L CB 0.416 42.408 42.059 -0.112 0.000 1.101 48 L HN 0.132 nan 8.230 nan 0.000 0.479 49 R N 2.467 122.910 120.500 -0.094 0.000 2.207 49 R HA 0.345 4.793 4.340 0.180 0.000 0.334 49 R C -0.711 175.609 176.300 0.034 0.000 1.013 49 R CA -0.568 55.533 56.100 0.001 0.000 0.858 49 R CB 1.114 31.473 30.300 0.097 0.000 1.094 49 R HN 0.485 nan 8.270 nan 0.000 0.457 50 V N -0.194 119.752 119.914 0.053 0.000 2.997 50 V HA 0.771 4.999 4.120 0.180 0.000 0.311 50 V C 0.194 176.317 176.094 0.047 0.000 1.066 50 V CA -0.996 61.339 62.300 0.057 0.000 1.039 50 V CB 1.650 33.523 31.823 0.083 0.000 1.081 50 V HN 0.744 nan 8.190 nan 0.000 0.467 51 A N 2.996 125.834 122.820 0.030 0.000 2.277 51 A HA 0.731 5.159 4.320 0.180 0.000 0.318 51 A C -0.475 177.114 177.584 0.010 0.000 1.339 51 A CA -0.545 51.507 52.037 0.024 0.000 0.875 51 A CB 0.557 19.579 19.000 0.037 0.000 1.158 51 A HN 1.160 nan 8.150 nan 0.000 0.514 52 V N 3.018 122.944 119.914 0.021 0.000 2.383 52 V HA 0.377 4.606 4.120 0.180 0.000 0.275 52 V C 0.334 176.558 176.094 0.216 0.000 1.036 52 V CA -0.509 61.841 62.300 0.083 0.000 0.889 52 V CB 1.143 33.029 31.823 0.106 0.000 0.985 52 V HN 0.829 nan 8.190 nan 0.000 0.459 53 K N 3.965 124.461 120.400 0.161 0.000 2.221 53 K HA 0.491 4.919 4.320 0.180 0.000 0.258 53 K C -0.699 175.871 176.600 -0.050 0.000 0.944 53 K CA -0.799 55.559 56.287 0.118 0.000 0.823 53 K CB 1.539 34.023 32.500 -0.026 0.000 1.113 53 K HN 0.657 nan 8.250 nan 0.000 0.431 54 K N 6.172 126.401 120.400 -0.284 0.000 2.449 54 K HA 0.264 4.692 4.320 0.180 0.000 0.257 54 K C -0.562 175.665 176.600 -0.622 0.000 0.989 54 K CA -0.557 55.183 56.287 -0.911 0.000 0.916 54 K CB 0.604 32.045 32.500 -1.766 0.000 1.136 54 K HN 0.561 nan 8.250 nan 0.000 0.439 55 L N 2.325 123.213 121.223 -0.557 0.000 2.490 55 L HA 0.054 4.502 4.340 0.180 0.000 0.274 55 L C 0.634 177.225 176.870 -0.464 0.000 1.201 55 L CA -0.045 54.537 54.840 -0.430 0.000 0.869 55 L CB 0.893 42.699 42.059 -0.422 0.000 1.123 55 L HN 0.553 nan 8.230 nan 0.000 0.484 56 S N 3.013 118.489 115.700 -0.374 0.000 2.430 56 S HA 0.179 4.757 4.470 0.180 0.000 0.282 56 S C 0.320 174.667 174.600 -0.421 0.000 1.186 56 S CA -0.454 57.545 58.200 -0.334 0.000 1.060 56 S CB -0.125 62.957 63.200 -0.197 0.000 0.966 56 S HN 0.603 nan 8.310 nan 0.000 0.501 57 R N 2.378 122.689 120.500 -0.314 0.000 3.225 57 R HA -0.145 4.303 4.340 0.180 0.000 0.245 57 R C -1.962 174.178 176.300 -0.268 0.000 0.928 57 R CA 0.460 56.434 56.100 -0.208 0.000 0.632 57 R CB -1.618 28.673 30.300 -0.015 0.000 1.038 57 R HN 0.511 nan 8.270 nan 0.000 0.461 58 P HA -0.195 nan 4.420 nan 0.000 0.221 58 P C 0.229 177.049 177.300 -0.800 0.000 1.141 58 P CA 1.487 64.085 63.100 -0.837 0.000 0.794 58 P CB 0.050 31.044 31.700 -1.176 0.000 0.764 59 F N -1.368 118.531 119.950 -0.085 0.000 2.835 59 F HA 0.364 4.999 4.527 0.180 0.000 0.342 59 F C 1.901 177.689 175.800 -0.020 0.000 1.202 59 F CA -0.572 57.396 58.000 -0.052 0.000 1.240 59 F CB -0.388 38.547 39.000 -0.107 0.000 1.005 59 F HN -0.135 nan 8.300 nan 0.000 0.507 60 Q N 0.808 120.667 119.800 0.098 0.000 2.282 60 Q HA 0.196 4.644 4.340 0.180 0.000 0.206 60 Q C 0.170 176.135 176.000 -0.057 0.000 0.878 60 Q CA 0.135 55.954 55.803 0.026 0.000 0.944 60 Q CB 0.702 29.447 28.738 0.011 0.000 1.100 60 Q HN 0.311 nan 8.270 nan 0.000 0.509 61 S N -1.563 114.098 115.700 -0.066 0.000 2.537 61 S HA 0.233 4.811 4.470 0.180 0.000 0.271 61 S C 0.468 175.056 174.600 -0.020 0.000 1.148 61 S CA -0.711 57.411 58.200 -0.130 0.000 0.868 61 S CB 0.542 63.510 63.200 -0.388 0.000 1.115 61 S HN 0.222 nan 8.310 nan 0.000 0.461 62 I N 1.978 122.552 120.570 0.006 0.000 2.394 62 I HA -0.008 4.271 4.170 0.180 0.000 0.251 62 I C 1.933 178.022 176.117 -0.047 0.000 1.136 62 I CA 0.783 62.125 61.300 0.069 0.000 1.425 62 I CB -0.598 37.485 38.000 0.138 0.000 1.079 62 I HN 0.639 nan 8.210 nan 0.000 0.425 63 I N 0.563 121.085 120.570 -0.080 0.000 2.493 63 I HA -0.195 4.084 4.170 0.180 0.000 0.254 63 I C 2.356 178.417 176.117 -0.094 0.000 1.160 63 I CA 1.778 63.014 61.300 -0.107 0.000 1.445 63 I CB -1.984 35.958 38.000 -0.097 0.000 1.086 63 I HN 0.417 nan 8.210 nan 0.000 0.433 64 H N 1.082 120.030 119.070 -0.203 0.000 2.287 64 H HA 0.124 4.788 4.556 0.180 0.000 0.309 64 H C 2.380 177.569 175.328 -0.231 0.000 1.059 64 H CA 0.920 56.816 56.048 -0.252 0.000 1.357 64 H CB 0.318 29.950 29.762 -0.216 0.000 1.409 64 H HN 0.275 nan 8.280 nan 0.000 0.515 65 A N 1.298 124.145 122.820 0.045 0.000 1.986 65 A HA -0.257 4.172 4.320 0.180 0.000 0.220 65 A C 2.152 179.632 177.584 -0.173 0.000 1.171 65 A CA 2.037 54.163 52.037 0.148 0.000 0.640 65 A CB -0.457 18.768 19.000 0.376 0.000 0.811 65 A HN 0.354 nan 8.150 nan 0.000 0.451 66 K N -0.041 119.973 120.400 -0.644 0.000 2.062 66 K HA -0.126 4.302 4.320 0.180 0.000 0.205 66 K C 2.259 178.542 176.600 -0.528 0.000 1.051 66 K CA 1.311 56.838 56.287 -1.265 0.000 0.941 66 K CB -0.189 31.681 32.500 -1.049 0.000 0.719 66 K HN 0.561 nan 8.250 nan 0.000 0.440 67 R N -0.345 119.969 120.500 -0.309 0.000 2.236 67 R HA 0.011 4.459 4.340 0.180 0.000 0.208 67 R C 1.155 177.365 176.300 -0.150 0.000 1.036 67 R CA 1.459 57.438 56.100 -0.202 0.000 1.001 67 R CB -0.229 29.902 30.300 -0.282 0.000 0.896 67 R HN 0.027 nan 8.270 nan 0.000 0.464 68 T N 0.304 114.773 114.554 -0.142 0.000 2.904 68 T HA -0.134 4.324 4.350 0.180 0.000 0.267 68 T C 1.194 175.918 174.700 0.040 0.000 1.059 68 T CA 1.111 63.152 62.100 -0.099 0.000 1.137 68 T CB -0.340 68.430 68.868 -0.163 0.000 0.879 68 T HN 0.318 nan 8.240 nan 0.000 0.467 69 Y N 2.056 122.329 120.300 -0.046 0.000 2.220 69 Y HA 0.042 4.700 4.550 0.180 0.000 0.291 69 Y C 2.649 178.457 175.900 -0.153 0.000 1.129 69 Y CA 0.986 59.061 58.100 -0.041 0.000 1.161 69 Y CB -0.223 38.254 38.460 0.029 0.000 0.997 69 Y HN -0.055 nan 8.280 nan 0.000 0.522 70 R N 0.425 120.886 120.500 -0.065 0.000 2.094 70 R HA -0.258 4.190 4.340 0.180 0.000 0.239 70 R C 2.311 178.584 176.300 -0.044 0.000 1.137 70 R CA 2.210 58.333 56.100 0.038 0.000 0.943 70 R CB -0.422 29.995 30.300 0.196 0.000 0.850 70 R HN 0.499 nan 8.270 nan 0.000 0.433 71 E N -0.202 119.956 120.200 -0.070 0.000 2.051 71 E HA -0.209 4.249 4.350 0.180 0.000 0.192 71 E C 1.855 178.386 176.600 -0.115 0.000 0.991 71 E CA 1.145 57.481 56.400 -0.106 0.000 0.799 71 E CB -0.019 29.620 29.700 -0.101 0.000 0.748 71 E HN 0.197 nan 8.360 nan 0.000 0.449 72 L N 0.864 122.015 121.223 -0.120 0.000 2.217 72 L HA -0.052 4.397 4.340 0.180 0.000 0.211 72 L C 2.032 178.828 176.870 -0.123 0.000 1.107 72 L CA 1.432 56.205 54.840 -0.111 0.000 0.783 72 L CB -0.210 41.809 42.059 -0.067 0.000 0.919 72 L HN 0.023 nan 8.230 nan 0.000 0.442 73 R N -1.337 119.026 120.500 -0.228 0.000 2.240 73 R HA 0.079 4.527 4.340 0.180 0.000 0.203 73 R C 2.004 178.342 176.300 0.064 0.000 1.011 73 R CA 0.509 56.507 56.100 -0.170 0.000 1.007 73 R CB -0.055 29.934 30.300 -0.519 0.000 0.911 73 R HN 0.375 nan 8.270 nan 0.000 0.468 74 L N 0.003 121.228 121.223 0.004 0.000 2.121 74 L HA -0.020 4.428 4.340 0.180 0.000 0.200 74 L C 2.235 179.160 176.870 0.092 0.000 1.077 74 L CA 0.707 55.533 54.840 -0.023 0.000 0.766 74 L CB -0.279 41.745 42.059 -0.059 0.000 0.931 74 L HN 0.071 nan 8.230 nan 0.000 0.452 75 L N -0.162 121.093 121.223 0.053 0.000 2.042 75 L HA -0.257 4.191 4.340 0.180 0.000 0.210 75 L C 2.432 179.393 176.870 0.153 0.000 1.076 75 L CA 1.470 56.368 54.840 0.096 0.000 0.749 75 L CB -0.427 41.633 42.059 0.002 0.000 0.893 75 L HN 0.184 nan 8.230 nan 0.000 0.432 76 K N -1.587 118.901 120.400 0.146 0.000 2.362 76 K HA -0.175 4.253 4.320 0.180 0.000 0.200 76 K C 1.769 178.496 176.600 0.212 0.000 1.046 76 K CA 0.864 57.278 56.287 0.212 0.000 0.952 76 K CB 0.028 32.648 32.500 0.200 0.000 0.753 76 K HN 0.360 nan 8.250 nan 0.000 0.466 77 H N -0.582 118.556 119.070 0.113 0.000 2.334 77 H HA 0.180 4.844 4.556 0.180 0.000 0.315 77 H C 0.167 175.574 175.328 0.130 0.000 1.056 77 H CA 0.262 56.372 56.048 0.104 0.000 1.418 77 H CB 0.443 30.232 29.762 0.045 0.000 1.464 77 H HN -0.105 nan 8.280 nan 0.000 0.587 78 M N 3.042 122.836 119.600 0.325 0.000 2.982 78 M HA 0.036 4.625 4.480 0.180 0.000 0.293 78 M C -0.774 175.702 176.300 0.293 0.000 1.611 78 M CA 0.717 56.243 55.300 0.376 0.000 1.576 78 M CB -0.987 31.850 32.600 0.394 0.000 1.555 78 M HN 0.203 nan 8.290 nan 0.000 0.485 79 K N 2.937 123.489 120.400 0.252 0.000 2.268 79 K HA 0.390 4.818 4.320 0.180 0.000 0.276 79 K C -0.336 176.198 176.600 -0.111 0.000 1.080 79 K CA -0.238 56.100 56.287 0.085 0.000 0.910 79 K CB 1.076 33.614 32.500 0.063 0.000 1.163 79 K HN 0.441 nan 8.250 nan 0.000 0.465 80 H N 1.308 120.177 119.070 -0.335 0.000 3.112 80 H HA 0.027 4.691 4.556 0.180 0.000 0.347 80 H C -0.221 174.917 175.328 -0.317 0.000 1.188 80 H CA -0.303 55.418 56.048 -0.545 0.000 1.240 80 H CB 1.810 30.912 29.762 -1.101 0.000 1.920 80 H HN 0.669 nan 8.280 nan 0.000 0.535 81 E N 1.867 121.700 120.200 -0.611 0.000 2.265 81 E HA -0.136 4.322 4.350 0.180 0.000 0.196 81 E C 0.157 176.616 176.600 -0.236 0.000 0.996 81 E CA 1.354 57.528 56.400 -0.376 0.000 0.832 81 E CB 0.282 29.741 29.700 -0.401 0.000 0.756 81 E HN 0.441 nan 8.360 nan 0.000 0.491 82 N N -1.225 117.395 118.700 -0.132 0.000 2.197 82 N HA 0.112 4.960 4.740 0.180 0.000 0.228 82 N C -1.305 174.171 175.510 -0.056 0.000 1.212 82 N CA -0.152 52.849 53.050 -0.081 0.000 0.883 82 N CB 1.809 40.235 38.487 -0.102 0.000 1.107 82 N HN -0.167 nan 8.380 nan 0.000 0.519 83 V N 1.010 120.902 119.914 -0.037 0.000 2.715 83 V HA 0.357 4.585 4.120 0.180 0.000 0.310 83 V C -0.185 175.933 176.094 0.039 0.000 1.054 83 V CA -0.994 61.256 62.300 -0.083 0.000 0.928 83 V CB 2.380 34.096 31.823 -0.178 0.000 1.007 83 V HN 0.095 nan 8.190 nan 0.000 0.437 84 I N 3.039 123.726 120.570 0.196 0.000 2.471 84 I HA 0.384 4.663 4.170 0.180 0.000 0.286 84 I C 0.788 177.068 176.117 0.273 0.000 1.079 84 I CA 0.577 62.019 61.300 0.236 0.000 1.398 84 I CB 0.795 38.934 38.000 0.232 0.000 1.403 84 I HN 0.760 nan 8.210 nan 0.000 0.530 85 G N 7.397 116.345 108.800 0.246 0.000 2.400 85 G HA2 0.383 4.451 3.960 0.180 0.000 0.333 85 G HA3 0.383 4.451 3.960 0.180 0.000 0.333 85 G C -0.656 174.366 174.900 0.202 0.000 1.143 85 G CA -0.613 44.629 45.100 0.237 0.000 0.914 85 G HN 0.505 nan 8.290 nan 0.000 0.480 86 L N 3.492 124.816 121.223 0.168 0.000 2.385 86 L HA 0.232 4.680 4.340 0.180 0.000 0.281 86 L C 0.969 177.948 176.870 0.181 0.000 1.106 86 L CA 0.084 54.995 54.840 0.119 0.000 0.856 86 L CB 0.542 42.652 42.059 0.084 0.000 1.186 86 L HN 0.585 nan 8.230 nan 0.000 0.453 87 L N 3.311 124.591 121.223 0.096 0.000 2.102 87 L HA 0.081 4.529 4.340 0.180 0.000 0.202 87 L C 0.233 177.295 176.870 0.320 0.000 1.076 87 L CA 0.784 55.697 54.840 0.122 0.000 0.761 87 L CB 0.027 42.056 42.059 -0.050 0.000 0.921 87 L HN 0.607 nan 8.230 nan 0.000 0.444 88 D N -1.774 118.730 120.400 0.174 0.000 2.736 88 D HA 0.366 5.114 4.640 0.180 0.000 0.223 88 D C -1.503 174.666 176.300 -0.218 0.000 1.231 88 D CA -0.237 53.854 54.000 0.151 0.000 0.818 88 D CB 2.921 43.948 40.800 0.377 0.000 1.587 88 D HN -0.260 nan 8.370 nan 0.000 0.463 89 V N 4.863 124.535 119.914 -0.404 0.000 2.462 89 V HA 0.715 4.943 4.120 0.180 0.000 0.288 89 V C -1.411 174.695 176.094 0.019 0.000 1.020 89 V CA -0.464 61.645 62.300 -0.319 0.000 0.857 89 V CB 0.151 31.678 31.823 -0.494 0.000 1.013 89 V HN 0.477 nan 8.190 nan 0.000 0.431 90 F N 3.439 123.443 119.950 0.090 0.000 2.712 90 F HA 0.993 5.629 4.527 0.181 0.000 0.367 90 F C -0.253 175.733 175.800 0.309 0.000 1.132 90 F CA -0.729 57.392 58.000 0.201 0.000 1.066 90 F CB 1.862 41.004 39.000 0.237 0.000 1.416 90 F HN 0.460 nan 8.300 nan 0.000 0.515 91 T N 0.129 115.075 114.554 0.653 0.000 3.087 91 T HA 0.318 4.777 4.350 0.180 0.000 0.351 91 T C -2.523 172.250 174.700 0.121 0.000 1.520 91 T CA -1.031 61.362 62.100 0.487 0.000 1.111 91 T CB 1.581 70.769 68.868 0.532 0.000 1.353 91 T HN 0.500 nan 8.240 nan 0.000 0.481 92 P HA 0.160 nan 4.420 nan 0.000 0.225 92 P C 0.426 177.470 177.300 -0.427 0.000 1.148 92 P CA 0.242 62.824 63.100 -0.864 0.000 0.779 92 P CB -0.126 31.325 31.700 -0.415 0.000 0.780 93 A N 0.627 123.404 122.820 -0.071 0.000 2.425 93 A HA 0.216 4.644 4.320 0.180 0.000 0.249 93 A C 1.121 178.738 177.584 0.055 0.000 1.084 93 A CA -0.213 51.855 52.037 0.051 0.000 0.781 93 A CB 0.152 19.288 19.000 0.226 0.000 1.019 93 A HN 0.023 nan 8.150 nan 0.000 0.490 94 R N 0.472 121.006 120.500 0.057 0.000 2.335 94 R HA 0.159 4.607 4.340 0.180 0.000 0.210 94 R C 0.199 176.567 176.300 0.112 0.000 0.892 94 R CA 0.819 56.965 56.100 0.076 0.000 1.048 94 R CB 0.433 30.760 30.300 0.045 0.000 1.067 94 R HN 0.780 nan 8.270 nan 0.000 0.524 95 S N -0.958 114.789 115.700 0.078 0.000 2.595 95 S HA 0.207 4.785 4.470 0.180 0.000 0.281 95 S C 0.439 174.899 174.600 -0.233 0.000 1.117 95 S CA -0.928 57.261 58.200 -0.019 0.000 0.873 95 S CB 1.784 64.963 63.200 -0.035 0.000 1.108 95 S HN 0.021 nan 8.310 nan 0.000 0.477 96 L N 1.420 122.259 121.223 -0.640 0.000 2.042 96 L HA 0.066 4.514 4.340 0.180 0.000 0.210 96 L C 1.974 178.678 176.870 -0.276 0.000 1.076 96 L CA 2.116 56.471 54.840 -0.808 0.000 0.749 96 L CB -1.211 40.370 42.059 -0.797 0.000 0.893 96 L HN 0.885 nan 8.230 nan 0.000 0.432 97 E N -0.562 119.530 120.200 -0.181 0.000 2.409 97 E HA -0.190 4.268 4.350 0.180 0.000 0.198 97 E C 1.932 178.512 176.600 -0.033 0.000 1.024 97 E CA 1.057 57.402 56.400 -0.091 0.000 0.861 97 E CB -0.027 29.629 29.700 -0.072 0.000 0.788 97 E HN 0.689 nan 8.360 nan 0.000 0.521 98 E N -0.572 119.626 120.200 -0.003 0.000 2.340 98 E HA 0.011 4.469 4.350 0.180 0.000 0.198 98 E C -0.204 176.485 176.600 0.148 0.000 0.961 98 E CA -0.331 56.100 56.400 0.053 0.000 0.905 98 E CB 0.264 29.991 29.700 0.045 0.000 0.884 98 E HN 0.107 nan 8.360 nan 0.000 0.491 99 F N 1.808 121.754 119.950 -0.008 0.000 2.557 99 F HA 0.095 4.730 4.527 0.180 0.000 0.384 99 F C 0.740 176.650 175.800 0.183 0.000 1.057 99 F CA 0.529 58.589 58.000 0.100 0.000 1.169 99 F CB 0.401 39.458 39.000 0.094 0.000 1.070 99 F HN -0.029 nan 8.300 nan 0.000 0.554 100 N N 2.392 121.162 118.700 0.118 0.000 2.121 100 N HA -0.021 4.827 4.740 0.180 0.000 0.254 100 N C -0.933 174.480 175.510 -0.163 0.000 1.140 100 N CA 0.024 53.107 53.050 0.055 0.000 0.785 100 N CB 0.205 38.715 38.487 0.039 0.000 1.564 100 N HN 0.454 nan 8.380 nan 0.000 0.536 101 D N 0.791 121.136 120.400 -0.092 0.000 2.177 101 D HA 0.440 5.189 4.640 0.180 0.000 0.247 101 D C -0.697 175.535 176.300 -0.114 0.000 1.063 101 D CA -0.058 53.842 54.000 -0.167 0.000 0.867 101 D CB 2.046 42.875 40.800 0.047 0.000 1.168 101 D HN -0.232 nan 8.370 nan 0.000 0.445 102 V N 3.587 123.291 119.914 -0.350 0.000 2.525 102 V HA 0.356 4.584 4.120 0.180 0.000 0.299 102 V C -1.070 174.775 176.094 -0.414 0.000 1.034 102 V CA -0.867 61.317 62.300 -0.193 0.000 0.863 102 V CB 0.855 32.547 31.823 -0.219 0.000 0.999 102 V HN 0.387 nan 8.190 nan 0.000 0.423 103 Y N 4.382 124.435 120.300 -0.413 0.000 2.409 103 Y HA 0.779 5.437 4.550 0.180 0.000 0.339 103 Y C -0.038 175.530 175.900 -0.554 0.000 1.033 103 Y CA -1.068 56.662 58.100 -0.617 0.000 1.094 103 Y CB 1.856 39.625 38.460 -1.151 0.000 1.210 103 Y HN 0.427 nan 8.280 nan 0.000 0.456 104 L N 3.396 124.474 121.223 -0.241 0.000 2.385 104 L HA 0.707 5.155 4.340 0.180 0.000 0.273 104 L C -1.157 175.639 176.870 -0.124 0.000 0.990 104 L CA -1.117 53.609 54.840 -0.191 0.000 0.821 104 L CB 1.956 43.921 42.059 -0.157 0.000 1.279 104 L HN 0.304 nan 8.230 nan 0.000 0.412 105 V N 1.677 121.528 119.914 -0.104 0.000 2.495 105 V HA 0.647 4.875 4.120 0.180 0.000 0.298 105 V C -0.028 176.040 176.094 -0.043 0.000 1.031 105 V CA -0.192 62.065 62.300 -0.070 0.000 0.871 105 V CB 2.035 33.814 31.823 -0.074 0.000 0.988 105 V HN 0.847 nan 8.190 nan 0.000 0.432 106 T N 2.124 116.658 114.554 -0.032 0.000 2.865 106 T HA 0.457 4.916 4.350 0.180 0.000 0.294 106 T C -0.626 174.061 174.700 -0.023 0.000 1.119 106 T CA -0.567 61.520 62.100 -0.021 0.000 1.007 106 T CB 1.117 70.011 68.868 0.043 0.000 1.225 106 T HN 0.747 nan 8.240 nan 0.000 0.515 107 H N 0.939 120.035 119.070 0.043 0.000 2.852 107 H HA 0.243 4.907 4.556 0.180 0.000 0.362 107 H C -0.359 174.986 175.328 0.028 0.000 1.122 107 H CA -0.096 55.972 56.048 0.034 0.000 1.419 107 H CB 0.634 30.413 29.762 0.028 0.000 1.401 107 H HN 0.164 nan 8.280 nan 0.000 0.609 108 L N 3.323 124.634 121.223 0.148 0.000 2.296 108 L HA 0.243 4.691 4.340 0.180 0.000 0.286 108 L C -0.464 176.454 176.870 0.079 0.000 1.023 108 L CA -0.381 54.515 54.840 0.093 0.000 0.812 108 L CB 1.074 43.174 42.059 0.068 0.000 1.223 108 L HN 0.489 nan 8.230 nan 0.000 0.421 109 M N 3.335 122.970 119.600 0.057 0.000 2.363 109 M HA 0.305 4.893 4.480 0.180 0.000 0.343 109 M C 1.444 177.762 176.300 0.030 0.000 1.165 109 M CA -0.173 55.148 55.300 0.035 0.000 1.046 109 M CB 1.293 33.904 32.600 0.020 0.000 1.648 109 M HN 0.792 nan 8.290 nan 0.000 0.452 110 G N 2.660 111.475 108.800 0.026 0.000 2.649 110 G HA2 -0.030 4.038 3.960 0.180 0.000 0.220 110 G HA3 -0.030 4.038 3.960 0.180 0.000 0.220 110 G C 0.377 175.289 174.900 0.021 0.000 1.189 110 G CA 1.341 46.456 45.100 0.025 0.000 0.777 110 G HN 0.866 nan 8.290 nan 0.000 0.602 111 A N -0.925 121.904 122.820 0.015 0.000 2.610 111 A HA 0.578 5.006 4.320 0.180 0.000 0.291 111 A C -1.396 176.192 177.584 0.007 0.000 1.086 111 A CA 0.046 52.090 52.037 0.012 0.000 0.677 111 A CB 0.957 19.965 19.000 0.012 0.000 1.278 111 A HN 0.452 nan 8.150 nan 0.000 0.414 112 D N -0.275 120.129 120.400 0.006 0.000 2.229 112 D HA 0.411 5.159 4.640 0.180 0.000 0.249 112 D C 0.567 176.867 176.300 -0.001 0.000 1.027 112 D CA -0.633 53.367 54.000 0.000 0.000 0.923 112 D CB 0.973 41.773 40.800 -0.001 0.000 1.174 112 D HN 0.330 nan 8.370 nan 0.000 0.443 113 L N 1.749 122.966 121.223 -0.010 0.000 2.450 113 L HA -0.072 4.376 4.340 0.180 0.000 0.224 113 L C 1.653 178.528 176.870 0.007 0.000 1.149 113 L CA 0.832 55.668 54.840 -0.007 0.000 0.816 113 L CB -0.539 41.507 42.059 -0.023 0.000 0.932 113 L HN 0.563 nan 8.230 nan 0.000 0.449 114 N N -0.304 118.402 118.700 0.010 0.000 2.270 114 N HA -0.120 4.728 4.740 0.180 0.000 0.181 114 N C 0.957 176.496 175.510 0.047 0.000 1.016 114 N CA 0.834 53.906 53.050 0.036 0.000 0.870 114 N CB 0.148 38.656 38.487 0.034 0.000 0.979 114 N HN 0.258 nan 8.380 nan 0.000 0.431 115 N N -0.007 118.712 118.700 0.033 0.000 2.375 115 N HA 0.120 4.968 4.740 0.180 0.000 0.220 115 N C 0.117 175.645 175.510 0.030 0.000 1.170 115 N CA 0.367 53.437 53.050 0.033 0.000 0.833 115 N CB 0.711 39.213 38.487 0.025 0.000 1.069 115 N HN 0.415 nan 8.380 nan 0.000 0.479 116 I N -1.772 118.818 120.570 0.033 0.000 5.010 116 I HA -0.013 4.265 4.170 0.180 0.000 0.329 116 I C 1.510 177.651 176.117 0.040 0.000 1.229 116 I CA 0.199 61.517 61.300 0.030 0.000 1.399 116 I CB 0.677 38.688 38.000 0.019 0.000 1.459 116 I HN -0.154 nan 8.210 nan 0.000 0.500 117 V N 1.327 121.269 119.914 0.047 0.000 2.951 117 V HA -0.038 4.190 4.120 0.180 0.000 0.255 117 V C 2.012 178.143 176.094 0.061 0.000 1.088 117 V CA 1.617 63.951 62.300 0.057 0.000 1.109 117 V CB -0.126 31.736 31.823 0.064 0.000 0.724 117 V HN 0.260 nan 8.190 nan 0.000 0.471 118 K N -0.986 119.453 120.400 0.066 0.000 2.353 118 K HA 0.101 4.529 4.320 0.180 0.000 0.195 118 K C 0.218 176.848 176.600 0.050 0.000 1.031 118 K CA 0.543 56.869 56.287 0.066 0.000 1.079 118 K CB 0.186 32.738 32.500 0.086 0.000 0.857 118 K HN 0.549 nan 8.250 nan 0.000 0.535 119 C N 1.386 120.714 119.300 0.046 0.000 3.114 119 C HA 0.419 4.987 4.460 0.180 0.000 0.215 119 C C 0.588 175.601 174.990 0.039 0.000 1.759 119 C CA -0.796 58.245 59.018 0.039 0.000 1.455 119 C CB 0.257 28.018 27.740 0.035 0.000 2.528 119 C HN 0.420 nan 8.230 nan 0.000 0.511 120 Q N 0.626 120.452 119.800 0.043 0.000 1.893 120 Q HA 0.261 4.709 4.340 0.180 0.000 0.151 120 Q C -0.055 175.973 176.000 0.047 0.000 0.546 120 Q CA 0.333 56.161 55.803 0.042 0.000 0.832 120 Q CB 0.398 29.157 28.738 0.035 0.000 1.005 120 Q HN 0.529 nan 8.270 nan 0.000 0.281 121 K N 0.536 120.968 120.400 0.053 0.000 2.166 121 K HA 0.635 5.063 4.320 0.180 0.000 0.245 121 K C -1.092 175.567 176.600 0.098 0.000 0.967 121 K CA -0.445 55.879 56.287 0.062 0.000 0.863 121 K CB 1.177 33.705 32.500 0.047 0.000 1.107 121 K HN -0.015 nan 8.250 nan 0.000 0.436 122 L N 0.681 121.972 121.223 0.113 0.000 2.388 122 L HA 0.318 4.766 4.340 0.180 0.000 0.264 122 L C 0.055 176.986 176.870 0.102 0.000 0.998 122 L CA -0.696 54.265 54.840 0.201 0.000 0.817 122 L CB 2.009 44.199 42.059 0.219 0.000 1.338 122 L HN 0.781 nan 8.230 nan 0.000 0.414 123 T N -3.260 111.276 114.554 -0.030 0.000 2.868 123 T HA 0.107 4.565 4.350 0.180 0.000 0.292 123 T C 0.835 175.472 174.700 -0.105 0.000 1.028 123 T CA -0.144 61.828 62.100 -0.214 0.000 1.059 123 T CB 0.879 69.446 68.868 -0.502 0.000 0.991 123 T HN 0.730 nan 8.240 nan 0.000 0.531 124 D N 0.264 120.638 120.400 -0.044 0.000 2.149 124 D HA -0.216 4.532 4.640 0.180 0.000 0.194 124 D C 1.591 177.940 176.300 0.081 0.000 1.001 124 D CA 1.734 55.766 54.000 0.053 0.000 0.849 124 D CB -0.336 40.501 40.800 0.062 0.000 0.939 124 D HN 0.710 nan 8.370 nan 0.000 0.449 125 D N -1.643 118.761 120.400 0.007 0.000 2.183 125 D HA -0.112 4.636 4.640 0.180 0.000 0.203 125 D C 1.752 178.168 176.300 0.193 0.000 0.969 125 D CA 0.629 54.678 54.000 0.080 0.000 0.842 125 D CB -0.068 40.765 40.800 0.056 0.000 0.957 125 D HN 0.549 nan 8.370 nan 0.000 0.484 126 H N -0.610 118.532 119.070 0.120 0.000 2.389 126 H HA -0.072 4.592 4.556 0.180 0.000 0.299 126 H C 2.327 177.748 175.328 0.155 0.000 1.081 126 H CA 0.663 56.796 56.048 0.143 0.000 1.345 126 H CB 0.437 30.265 29.762 0.109 0.000 1.393 126 H HN -0.006 nan 8.280 nan 0.000 0.520 127 V N 0.865 120.936 119.914 0.262 0.000 2.307 127 V HA -0.269 3.959 4.120 0.180 0.000 0.245 127 V C 2.357 178.620 176.094 0.282 0.000 1.045 127 V CA 1.765 64.207 62.300 0.237 0.000 1.024 127 V CB -0.576 31.377 31.823 0.216 0.000 0.651 127 V HN 0.417 nan 8.190 nan 0.000 0.449 128 Q N -1.166 118.760 119.800 0.210 0.000 2.112 128 Q HA -0.248 4.200 4.340 0.180 0.000 0.206 128 Q C 2.134 178.109 176.000 -0.042 0.000 0.987 128 Q CA 2.171 57.984 55.803 0.017 0.000 0.858 128 Q CB -0.189 28.442 28.738 -0.178 0.000 0.905 128 Q HN 0.612 nan 8.270 nan 0.000 0.420 129 F N 0.594 120.370 119.950 -0.289 0.000 2.060 129 F HA -0.186 4.448 4.527 0.180 0.000 0.295 129 F C 1.771 177.502 175.800 -0.115 0.000 1.120 129 F CA 1.332 59.095 58.000 -0.394 0.000 1.205 129 F CB -0.640 38.267 39.000 -0.156 0.000 0.986 129 F HN 0.011 nan 8.300 nan 0.000 0.470 130 L N -0.110 121.098 121.223 -0.025 0.000 1.943 130 L HA -0.297 4.151 4.340 0.180 0.000 0.215 130 L C 2.523 179.356 176.870 -0.062 0.000 1.074 130 L CA 1.236 56.015 54.840 -0.101 0.000 0.759 130 L CB -1.137 40.917 42.059 -0.008 0.000 0.888 130 L HN 0.093 nan 8.230 nan 0.000 0.433 131 I N -0.646 119.973 120.570 0.080 0.000 2.145 131 I HA -0.371 3.907 4.170 0.180 0.000 0.244 131 I C 2.599 178.703 176.117 -0.022 0.000 1.075 131 I CA 1.908 63.276 61.300 0.114 0.000 1.332 131 I CB -1.358 36.838 38.000 0.326 0.000 1.033 131 I HN 0.294 nan 8.210 nan 0.000 0.410 132 Y N 1.980 122.148 120.300 -0.219 0.000 2.165 132 Y HA -0.265 4.392 4.550 0.179 0.000 0.286 132 Y C 2.678 178.380 175.900 -0.331 0.000 1.155 132 Y CA 1.879 59.677 58.100 -0.502 0.000 1.164 132 Y CB -0.352 37.821 38.460 -0.477 0.000 0.978 132 Y HN 0.297 nan 8.280 nan 0.000 0.513 133 Q N -0.767 118.843 119.800 -0.317 0.000 2.435 133 Q HA -0.034 4.414 4.340 0.180 0.000 0.207 133 Q C 1.946 177.778 176.000 -0.280 0.000 0.956 133 Q CA 1.086 56.676 55.803 -0.356 0.000 0.917 133 Q CB 0.107 28.596 28.738 -0.415 0.000 0.997 133 Q HN 0.558 nan 8.270 nan 0.000 0.497 134 I N -0.371 120.060 120.570 -0.232 0.000 2.556 134 I HA -0.176 4.102 4.170 0.180 0.000 0.251 134 I C 1.817 177.809 176.117 -0.208 0.000 1.105 134 I CA 0.589 61.784 61.300 -0.175 0.000 1.436 134 I CB 0.109 38.043 38.000 -0.111 0.000 1.139 134 I HN 0.117 nan 8.210 nan 0.000 0.438 135 L N 0.254 121.328 121.223 -0.248 0.000 2.191 135 L HA -0.167 4.282 4.340 0.180 0.000 0.212 135 L C 2.666 179.333 176.870 -0.338 0.000 1.103 135 L CA 1.177 55.858 54.840 -0.265 0.000 0.769 135 L CB -0.481 41.401 42.059 -0.296 0.000 0.908 135 L HN 0.213 nan 8.230 nan 0.000 0.438 136 R N -0.051 120.173 120.500 -0.459 0.000 2.075 136 R HA -0.079 4.369 4.340 0.180 0.000 0.226 136 R C 2.292 178.473 176.300 -0.199 0.000 1.114 136 R CA 1.215 57.084 56.100 -0.384 0.000 0.972 136 R CB -0.310 29.694 30.300 -0.494 0.000 0.869 136 R HN 0.368 nan 8.270 nan 0.000 0.437 137 G N 0.679 109.348 108.800 -0.217 0.000 2.394 137 G HA2 -0.197 3.871 3.960 0.180 0.000 0.215 137 G HA3 -0.197 3.871 3.960 0.180 0.000 0.215 137 G C 1.398 176.084 174.900 -0.355 0.000 1.165 137 G CA 0.120 45.059 45.100 -0.269 0.000 0.784 137 G HN 0.191 nan 8.290 nan 0.000 0.535 138 L N -0.085 120.941 121.223 -0.328 0.000 2.353 138 L HA 0.017 4.465 4.340 0.180 0.000 0.220 138 L C 2.771 179.302 176.870 -0.564 0.000 1.133 138 L CA 0.914 55.483 54.840 -0.453 0.000 0.798 138 L CB -0.126 41.741 42.059 -0.320 0.000 0.922 138 L HN 0.254 nan 8.230 nan 0.000 0.445 139 K N -0.828 119.394 120.400 -0.297 0.000 2.166 139 K HA -0.175 4.253 4.320 0.180 0.000 0.201 139 K C 2.144 178.665 176.600 -0.132 0.000 1.052 139 K CA 0.655 56.857 56.287 -0.141 0.000 0.969 139 K CB 0.019 32.492 32.500 -0.046 0.000 0.761 139 K HN 0.154 nan 8.250 nan 0.000 0.459 140 Y N 1.147 121.229 120.300 -0.363 0.000 2.181 140 Y HA -0.168 4.490 4.550 0.180 0.000 0.288 140 Y C 1.775 177.491 175.900 -0.307 0.000 1.146 140 Y CA 1.367 59.238 58.100 -0.382 0.000 1.164 140 Y CB -0.112 37.863 38.460 -0.808 0.000 0.982 140 Y HN -0.034 nan 8.280 nan 0.000 0.515 141 I N -0.183 120.143 120.570 -0.406 0.000 2.315 141 I HA -0.321 3.957 4.170 0.180 0.000 0.248 141 I C 2.227 178.218 176.117 -0.209 0.000 1.117 141 I CA 1.699 62.755 61.300 -0.406 0.000 1.404 141 I CB -0.352 37.395 38.000 -0.421 0.000 1.071 141 I HN 0.340 nan 8.210 nan 0.000 0.419 142 H N -0.864 118.114 119.070 -0.152 0.000 2.357 142 H HA -0.132 4.532 4.556 0.180 0.000 0.301 142 H C 2.471 177.743 175.328 -0.094 0.000 1.082 142 H CA 1.191 57.184 56.048 -0.091 0.000 1.342 142 H CB -0.045 29.686 29.762 -0.052 0.000 1.389 142 H HN 0.365 nan 8.280 nan 0.000 0.511 143 S N 0.729 116.428 115.700 -0.002 0.000 2.440 143 S HA -0.148 4.430 4.470 0.180 0.000 0.240 143 S C 1.917 176.489 174.600 -0.047 0.000 1.014 143 S CA 0.916 59.097 58.200 -0.032 0.000 0.980 143 S CB -0.104 63.063 63.200 -0.056 0.000 0.775 143 S HN 0.434 nan 8.310 nan 0.000 0.499 144 A N 0.521 123.285 122.820 -0.093 0.000 2.460 144 A HA 0.448 4.876 4.320 0.180 0.000 0.258 144 A C 0.075 177.678 177.584 0.032 0.000 1.300 144 A CA 0.044 52.053 52.037 -0.045 0.000 0.913 144 A CB -0.320 18.585 19.000 -0.157 0.000 1.031 144 A HN 0.336 nan 8.150 nan 0.000 0.512 145 D N -1.165 119.252 120.400 0.028 0.000 2.716 145 D HA -0.147 4.602 4.640 0.180 0.000 0.239 145 D C -0.613 175.726 176.300 0.064 0.000 1.125 145 D CA 1.069 55.093 54.000 0.041 0.000 0.681 145 D CB -1.673 39.152 40.800 0.041 0.000 1.070 145 D HN 0.473 nan 8.370 nan 0.000 0.432 146 I N 0.330 120.940 120.570 0.066 0.000 2.498 146 I HA 0.488 4.766 4.170 0.180 0.000 0.290 146 I C -0.030 176.197 176.117 0.183 0.000 1.032 146 I CA -0.762 60.593 61.300 0.092 0.000 1.073 146 I CB 1.575 39.589 38.000 0.024 0.000 1.251 146 I HN -0.098 nan 8.210 nan 0.000 0.426 147 I N 4.607 125.283 120.570 0.178 0.000 2.569 147 I HA 0.318 4.597 4.170 0.180 0.000 0.296 147 I C 1.019 177.291 176.117 0.260 0.000 1.028 147 I CA -0.516 60.924 61.300 0.234 0.000 1.082 147 I CB 1.468 39.557 38.000 0.148 0.000 1.264 147 I HN 0.570 nan 8.210 nan 0.000 0.429 148 H N 5.042 124.236 119.070 0.206 0.000 2.307 148 H HA 0.047 4.712 4.556 0.182 0.000 0.303 148 H C 1.056 176.479 175.328 0.159 0.000 1.073 148 H CA 2.092 58.257 56.048 0.195 0.000 1.338 148 H CB 0.390 30.256 29.762 0.174 0.000 1.389 148 H HN 0.632 nan 8.280 nan 0.000 0.503 149 R N -0.978 119.738 120.500 0.362 0.000 3.749 149 R HA -0.186 4.262 4.340 0.180 0.000 0.476 149 R C -0.526 175.919 176.300 0.242 0.000 0.814 149 R CA 1.348 57.609 56.100 0.268 0.000 1.494 149 R CB -1.346 29.090 30.300 0.227 0.000 2.164 149 R HN 0.339 nan 8.270 nan 0.000 0.473 150 D N 0.167 120.755 120.400 0.314 0.000 2.968 150 D HA 0.204 4.952 4.640 0.180 0.000 0.301 150 D C -1.489 174.762 176.300 -0.082 0.000 1.226 150 D CA -0.402 53.712 54.000 0.189 0.000 0.746 150 D CB 0.542 41.467 40.800 0.209 0.000 1.278 150 D HN 0.069 nan 8.370 nan 0.000 0.544 151 L N 2.657 123.704 121.223 -0.294 0.000 2.260 151 L HA 0.446 4.895 4.340 0.180 0.000 0.289 151 L C -0.274 176.388 176.870 -0.347 0.000 1.057 151 L CA 0.159 54.656 54.840 -0.571 0.000 0.811 151 L CB 0.120 41.908 42.059 -0.452 0.000 1.184 151 L HN 0.152 nan 8.230 nan 0.000 0.429 152 K N 3.546 123.708 120.400 -0.397 0.000 2.509 152 K HA 0.590 5.018 4.320 0.180 0.000 0.266 152 K C -2.780 173.575 176.600 -0.408 0.000 0.987 152 K CA -1.818 54.109 56.287 -0.600 0.000 0.868 152 K CB 1.178 33.412 32.500 -0.444 0.000 1.421 152 K HN 0.050 nan 8.250 nan 0.000 0.444 153 P HA -0.176 nan 4.420 nan 0.000 0.221 153 P C 1.275 178.518 177.300 -0.095 0.000 1.145 153 P CA 1.482 64.475 63.100 -0.180 0.000 0.795 153 P CB 0.095 31.738 31.700 -0.095 0.000 0.775 154 S N 0.367 116.015 115.700 -0.086 0.000 2.406 154 S HA -0.143 4.435 4.470 0.180 0.000 0.228 154 S C 1.525 176.107 174.600 -0.029 0.000 1.020 154 S CA 1.219 59.395 58.200 -0.041 0.000 0.965 154 S CB -1.518 61.663 63.200 -0.032 0.000 0.798 154 S HN 0.244 nan 8.310 nan 0.000 0.488 155 N N 1.135 119.815 118.700 -0.034 0.000 2.314 155 N HA 0.193 5.042 4.740 0.180 0.000 0.200 155 N C -0.348 175.181 175.510 0.031 0.000 1.135 155 N CA -0.103 52.965 53.050 0.031 0.000 0.835 155 N CB -0.403 38.160 38.487 0.127 0.000 0.989 155 N HN 0.431 nan 8.380 nan 0.000 0.478 156 L N 0.555 121.765 121.223 -0.022 0.000 2.318 156 L HA 0.694 5.143 4.340 0.180 0.000 0.277 156 L C -0.398 176.457 176.870 -0.024 0.000 1.008 156 L CA -1.064 53.758 54.840 -0.031 0.000 0.846 156 L CB 1.482 43.501 42.059 -0.068 0.000 1.220 156 L HN 0.068 nan 8.230 nan 0.000 0.423 157 A N 3.451 126.264 122.820 -0.012 0.000 2.306 157 A HA 0.796 5.224 4.320 0.180 0.000 0.314 157 A C -0.684 176.886 177.584 -0.025 0.000 1.164 157 A CA -0.500 51.532 52.037 -0.009 0.000 0.822 157 A CB 1.734 20.738 19.000 0.008 0.000 1.130 157 A HN 0.414 nan 8.150 nan 0.000 0.496 158 V N 3.620 123.523 119.914 -0.018 0.000 2.569 158 V HA 0.255 4.484 4.120 0.180 0.000 0.301 158 V C -0.496 175.595 176.094 -0.005 0.000 1.044 158 V CA -0.909 61.377 62.300 -0.024 0.000 0.874 158 V CB 1.829 33.633 31.823 -0.032 0.000 1.002 158 V HN 1.023 nan 8.190 nan 0.000 0.424 159 N N 3.270 121.969 118.700 -0.003 0.000 2.371 159 N HA 0.109 4.958 4.740 0.180 0.000 0.243 159 N C 1.333 176.858 175.510 0.026 0.000 1.287 159 N CA -0.094 52.963 53.050 0.012 0.000 0.911 159 N CB 0.994 39.488 38.487 0.011 0.000 1.142 159 N HN 0.727 nan 8.380 nan 0.000 0.451 160 E N 0.882 121.098 120.200 0.027 0.000 2.070 160 E HA -0.240 4.218 4.350 0.180 0.000 0.197 160 E C 0.384 177.009 176.600 0.042 0.000 1.004 160 E CA 1.378 57.794 56.400 0.027 0.000 0.805 160 E CB -0.508 29.206 29.700 0.023 0.000 0.744 160 E HN 0.671 nan 8.360 nan 0.000 0.451 161 D N 0.775 121.209 120.400 0.057 0.000 2.407 161 D HA -0.082 4.666 4.640 0.180 0.000 0.234 161 D C 0.439 176.855 176.300 0.192 0.000 1.029 161 D CA 0.514 54.569 54.000 0.090 0.000 0.937 161 D CB -0.602 40.246 40.800 0.080 0.000 0.882 161 D HN 0.153 nan 8.370 nan 0.000 0.531 162 C N 1.154 120.552 119.300 0.163 0.000 4.297 162 C HA -0.153 4.415 4.460 0.180 0.000 0.290 162 C C 0.357 175.402 174.990 0.091 0.000 1.444 162 C CA 0.178 59.312 59.018 0.193 0.000 1.982 162 C CB -1.788 26.160 27.740 0.347 0.000 1.276 162 C HN 0.372 nan 8.230 nan 0.000 0.797 163 E N 0.250 120.490 120.200 0.068 0.000 2.217 163 E HA 0.372 4.830 4.350 0.180 0.000 0.279 163 E C -0.010 176.528 176.600 -0.103 0.000 1.068 163 E CA 0.102 56.478 56.400 -0.041 0.000 0.882 163 E CB 0.889 30.595 29.700 0.010 0.000 1.039 163 E HN 0.670 nan 8.360 nan 0.000 0.418 164 L N 3.287 124.401 121.223 -0.183 0.000 2.360 164 L HA 0.376 4.824 4.340 0.180 0.000 0.271 164 L C -0.271 176.523 176.870 -0.126 0.000 1.057 164 L CA -0.339 54.411 54.840 -0.151 0.000 0.803 164 L CB 0.877 42.817 42.059 -0.199 0.000 1.207 164 L HN 0.273 nan 8.230 nan 0.000 0.445 165 K N 4.304 124.654 120.400 -0.083 0.000 2.501 165 K HA 0.443 4.871 4.320 0.180 0.000 0.252 165 K C -1.440 175.155 176.600 -0.007 0.000 0.934 165 K CA -0.631 55.625 56.287 -0.052 0.000 0.797 165 K CB 2.268 34.746 32.500 -0.037 0.000 1.270 165 K HN 0.447 nan 8.250 nan 0.000 0.431 166 I N 3.999 124.573 120.570 0.006 0.000 2.416 166 I HA 0.177 4.455 4.170 0.180 0.000 0.288 166 I C -0.245 176.036 176.117 0.274 0.000 1.051 166 I CA -0.252 61.101 61.300 0.089 0.000 1.375 166 I CB 0.463 38.468 38.000 0.008 0.000 1.407 166 I HN 0.271 nan 8.210 nan 0.000 0.516 167 L N 6.238 127.628 121.223 0.278 0.000 2.331 167 L HA 0.415 4.863 4.340 0.180 0.000 0.275 167 L C 0.298 177.274 176.870 0.177 0.000 1.022 167 L CA -0.510 54.458 54.840 0.213 0.000 0.812 167 L CB 1.366 43.488 42.059 0.105 0.000 1.257 167 L HN 0.676 nan 8.230 nan 0.000 0.435 168 D N 0.373 120.689 120.400 -0.140 0.000 2.792 168 D HA -0.225 4.523 4.640 0.180 0.000 0.192 168 D C 0.097 175.962 176.300 -0.725 0.000 1.007 168 D CA 1.106 54.881 54.000 -0.375 0.000 1.020 168 D CB -1.315 39.379 40.800 -0.178 0.000 1.089 168 D HN 0.442 nan 8.370 nan 0.000 0.438 169 F N -0.271 119.213 119.950 -0.776 0.000 2.642 169 F HA 0.312 4.947 4.527 0.180 0.000 0.371 169 F C 1.749 177.383 175.800 -0.276 0.000 1.120 169 F CA 0.404 58.005 58.000 -0.664 0.000 1.331 169 F CB 0.041 38.896 39.000 -0.242 0.000 1.044 169 F HN 0.093 nan 8.300 nan 0.000 0.594 170 G N 2.753 111.547 108.800 -0.009 0.000 2.175 170 G HA2 -0.316 3.752 3.960 0.180 0.000 0.265 170 G HA3 -0.316 3.752 3.960 0.180 0.000 0.265 170 G C 0.587 175.494 174.900 0.011 0.000 0.979 170 G CA 0.563 45.691 45.100 0.047 0.000 0.663 170 G HN 0.765 nan 8.290 nan 0.000 0.533 171 L N -0.259 120.948 121.223 -0.027 0.000 2.084 171 L HA 0.449 4.897 4.340 0.180 0.000 0.202 171 L C 2.259 179.214 176.870 0.140 0.000 1.074 171 L CA 1.131 56.018 54.840 0.077 0.000 0.757 171 L CB -0.505 41.656 42.059 0.170 0.000 0.918 171 L HN 0.463 nan 8.230 nan 0.000 0.444 172 A N -0.470 122.445 122.820 0.158 0.000 2.240 172 A HA 0.631 5.059 4.320 0.180 0.000 0.292 172 A C 0.247 177.918 177.584 0.146 0.000 1.121 172 A CA -0.179 51.972 52.037 0.189 0.000 0.851 172 A CB 1.088 20.212 19.000 0.207 0.000 1.167 172 A HN 0.246 nan 8.150 nan 0.000 0.503 173 R N -2.475 118.117 120.500 0.153 0.000 2.972 173 R HA 0.425 4.873 4.340 0.180 0.000 0.091 173 R C -0.774 175.586 176.300 0.100 0.000 0.518 173 R CA -0.209 55.940 56.100 0.082 0.000 0.321 173 R CB -0.242 30.044 30.300 -0.024 0.000 0.284 173 R HN 0.914 nan 8.270 nan 0.000 0.318 186 R N 0.110 120.588 120.500 -0.036 0.000 2.280 186 R HA -0.025 4.423 4.340 0.180 0.000 0.207 186 R C 0.953 177.391 176.300 0.229 0.000 1.043 186 R CA 0.734 56.876 56.100 0.071 0.000 1.006 186 R CB -0.387 29.934 30.300 0.035 0.000 0.885 186 R HN 0.616 nan 8.270 nan 0.000 0.467 187 W N 1.342 122.632 121.300 -0.016 0.000 2.338 187 W HA -0.102 4.668 4.660 0.184 0.000 0.304 187 W C 1.459 177.786 176.519 -0.320 0.000 1.212 187 W CA 0.624 57.815 57.345 -0.256 0.000 1.264 187 W CB -0.995 28.143 29.460 -0.536 0.000 1.142 187 W HN 0.159 nan 8.180 nan 0.000 0.512 188 Y N -1.321 119.207 120.300 0.381 0.000 2.449 188 Y HA 0.265 4.924 4.550 0.182 0.000 0.254 188 Y C 1.287 177.438 175.900 0.419 0.000 1.140 188 Y CA -0.459 57.833 58.100 0.319 0.000 1.272 188 Y CB -0.508 38.066 38.460 0.190 0.000 1.114 188 Y HN -0.362 nan 8.280 nan 0.000 0.525 189 R N 2.427 123.182 120.500 0.426 0.000 2.399 189 R HA 0.351 4.799 4.340 0.180 0.000 0.324 189 R C 0.334 176.751 176.300 0.195 0.000 1.030 189 R CA -0.123 56.140 56.100 0.271 0.000 0.984 189 R CB 0.132 30.519 30.300 0.145 0.000 0.961 189 R HN 0.262 nan 8.270 nan 0.000 0.433 190 A N 6.659 129.473 122.820 -0.009 0.000 2.615 190 A HA 0.020 4.448 4.320 0.180 0.000 0.230 190 A C -1.420 175.805 177.584 -0.597 0.000 1.062 190 A CA -0.840 50.789 52.037 -0.680 0.000 0.758 190 A CB 0.018 18.738 19.000 -0.466 0.000 0.995 190 A HN 0.688 nan 8.150 nan 0.000 0.511 191 P HA -0.123 nan 4.420 nan 0.000 0.221 191 P C 1.079 178.091 177.300 -0.479 0.000 1.155 191 P CA 1.359 64.215 63.100 -0.407 0.000 0.812 191 P CB 0.029 31.569 31.700 -0.266 0.000 0.801 192 E N 0.898 120.631 120.200 -0.778 0.000 2.017 192 E HA -0.174 4.284 4.350 0.180 0.000 0.193 192 E C 2.271 178.379 176.600 -0.819 0.000 0.997 192 E CA 0.925 56.574 56.400 -1.251 0.000 0.804 192 E CB -1.483 27.682 29.700 -0.891 0.000 0.757 192 E HN 0.214 nan 8.360 nan 0.000 0.448 193 I N 0.238 120.494 120.570 -0.524 0.000 2.315 193 I HA -0.293 3.985 4.170 0.180 0.000 0.251 193 I C 2.549 178.486 176.117 -0.299 0.000 1.125 193 I CA 1.110 62.158 61.300 -0.421 0.000 1.392 193 I CB 0.041 37.878 38.000 -0.271 0.000 1.065 193 I HN 0.125 nan 8.210 nan 0.000 0.424 194 M N -0.627 118.821 119.600 -0.253 0.000 2.094 194 M HA -0.143 4.445 4.480 0.180 0.000 0.256 194 M C 1.811 178.084 176.300 -0.045 0.000 1.096 194 M CA 1.298 56.565 55.300 -0.055 0.000 1.133 194 M CB -0.271 32.214 32.600 -0.191 0.000 1.284 194 M HN 0.089 nan 8.290 nan 0.000 0.424 195 L N 0.513 121.657 121.223 -0.132 0.000 2.376 195 L HA -0.032 4.416 4.340 0.180 0.000 0.219 195 L C -0.099 176.657 176.870 -0.190 0.000 1.133 195 L CA 0.748 55.571 54.840 -0.029 0.000 0.816 195 L CB -1.765 40.525 42.059 0.386 0.000 0.933 195 L HN 0.466 nan 8.230 nan 0.000 0.449 196 N N -0.028 118.354 118.700 -0.530 0.000 2.441 196 N HA -0.221 4.627 4.740 0.180 0.000 0.292 196 N C 0.244 175.628 175.510 -0.210 0.000 1.378 196 N CA 1.010 53.817 53.050 -0.404 0.000 0.651 196 N CB -1.479 36.898 38.487 -0.183 0.000 0.926 196 N HN 0.579 nan 8.380 nan 0.000 0.517 197 W N -0.640 120.646 121.300 -0.024 0.000 4.301 197 W HA 0.284 5.050 4.660 0.178 0.000 0.191 197 W C 0.901 177.426 176.519 0.010 0.000 1.108 197 W CA -0.131 57.213 57.345 -0.001 0.000 1.676 197 W CB -0.177 29.288 29.460 0.008 0.000 0.650 197 W HN 0.168 nan 8.180 nan 0.000 0.943 198 M N 1.171 120.892 119.600 0.202 0.000 2.311 198 M HA 0.137 4.725 4.480 0.180 0.000 0.214 198 M C 2.298 178.658 176.300 0.101 0.000 0.868 198 M CA 0.204 55.600 55.300 0.160 0.000 1.766 198 M CB -0.180 32.491 32.600 0.119 0.000 1.121 198 M HN -0.069 nan 8.290 nan 0.000 0.870 199 H N -0.291 118.839 119.070 0.100 0.000 2.486 199 H HA 0.037 4.701 4.556 0.181 0.000 0.287 199 H C -0.467 174.957 175.328 0.161 0.000 1.010 199 H CA 0.669 56.772 56.048 0.092 0.000 1.324 199 H CB -0.225 29.562 29.762 0.041 0.000 1.446 199 H HN 0.643 nan 8.280 nan 0.000 0.537 200 Y N 1.860 121.781 120.300 -0.630 0.000 2.585 200 Y HA -0.288 4.368 4.550 0.178 0.000 0.029 200 Y C -1.037 174.741 175.900 -0.204 0.000 1.781 200 Y CA -0.072 57.782 58.100 -0.410 0.000 1.362 200 Y CB -1.587 36.713 38.460 -0.267 0.000 2.012 200 Y HN 0.774 nan 8.280 nan 0.000 0.266 201 N N 2.318 120.791 118.700 -0.378 0.000 3.100 201 N HA 0.425 5.273 4.740 0.180 0.000 0.344 201 N C 0.321 175.678 175.510 -0.254 0.000 1.413 201 N CA -0.179 52.697 53.050 -0.291 0.000 0.752 201 N CB 0.590 39.056 38.487 -0.034 0.000 1.519 201 N HN 0.707 nan 8.380 nan 0.000 0.620 202 Q N -0.924 118.746 119.800 -0.217 0.000 2.226 202 Q HA -0.118 4.330 4.340 0.180 0.000 0.204 202 Q C 1.106 176.996 176.000 -0.183 0.000 0.975 202 Q CA 2.034 57.673 55.803 -0.274 0.000 0.866 202 Q CB -0.672 27.786 28.738 -0.468 0.000 0.915 202 Q HN 0.872 nan 8.270 nan 0.000 0.440 203 T N -0.548 113.960 114.554 -0.078 0.000 3.052 203 T HA -0.091 4.368 4.350 0.180 0.000 0.270 203 T C 1.985 176.760 174.700 0.125 0.000 1.147 203 T CA 1.068 63.189 62.100 0.034 0.000 1.089 203 T CB -0.820 68.085 68.868 0.062 0.000 0.875 203 T HN 0.293 nan 8.240 nan 0.000 0.541 204 V N 0.065 120.042 119.914 0.105 0.000 2.469 204 V HA -0.171 4.057 4.120 0.180 0.000 0.251 204 V C 2.037 178.283 176.094 0.252 0.000 1.064 204 V CA 1.897 64.295 62.300 0.162 0.000 1.066 204 V CB -0.752 31.158 31.823 0.145 0.000 0.667 204 V HN 0.233 nan 8.190 nan 0.000 0.461 205 D N 0.590 121.120 120.400 0.216 0.000 2.183 205 D HA -0.019 4.729 4.640 0.180 0.000 0.203 205 D C 2.115 178.548 176.300 0.221 0.000 0.969 205 D CA 1.221 55.359 54.000 0.230 0.000 0.842 205 D CB -0.089 40.898 40.800 0.312 0.000 0.957 205 D HN 0.427 nan 8.370 nan 0.000 0.484 206 I N 0.183 120.890 120.570 0.230 0.000 2.439 206 I HA -0.170 4.108 4.170 0.180 0.000 0.251 206 I C 2.309 178.569 176.117 0.238 0.000 1.139 206 I CA 0.520 61.943 61.300 0.204 0.000 1.438 206 I CB -1.114 36.993 38.000 0.179 0.000 1.085 206 I HN 0.275 nan 8.210 nan 0.000 0.427 207 W N 2.263 123.638 121.300 0.125 0.000 2.355 207 W HA -0.213 4.541 4.660 0.158 0.000 0.309 207 W C 2.334 178.960 176.519 0.179 0.000 1.206 207 W CA 1.740 59.179 57.345 0.158 0.000 1.284 207 W CB -0.197 29.356 29.460 0.156 0.000 1.145 207 W HN 0.094 nan 8.180 nan 0.000 0.502 208 S N 0.785 116.679 115.700 0.322 0.000 2.399 208 S HA -0.159 4.419 4.470 0.180 0.000 0.231 208 S C 1.809 176.485 174.600 0.126 0.000 1.022 208 S CA 1.432 59.786 58.200 0.257 0.000 0.983 208 S CB -0.565 62.774 63.200 0.232 0.000 0.803 208 S HN 0.134 nan 8.310 nan 0.000 0.480 209 V N 1.684 121.650 119.914 0.087 0.000 2.323 209 V HA -0.085 4.143 4.120 0.180 0.000 0.244 209 V C 2.661 178.760 176.094 0.008 0.000 1.041 209 V CA 1.943 64.271 62.300 0.047 0.000 1.025 209 V CB -1.423 30.439 31.823 0.065 0.000 0.656 209 V HN 0.573 nan 8.190 nan 0.000 0.451 210 G N -1.447 107.334 108.800 -0.031 0.000 2.432 210 G HA2 -0.241 3.827 3.960 0.180 0.000 0.219 210 G HA3 -0.241 3.827 3.960 0.180 0.000 0.219 210 G C 1.680 176.463 174.900 -0.195 0.000 1.135 210 G CA 1.243 46.275 45.100 -0.113 0.000 0.767 210 G HN 0.533 nan 8.290 nan 0.000 0.550 211 C N 0.038 119.222 119.300 -0.194 0.000 2.440 211 C HA 0.153 4.721 4.460 0.180 0.000 0.278 211 C C 2.775 177.762 174.990 -0.004 0.000 1.295 211 C CA 0.216 59.119 59.018 -0.191 0.000 1.738 211 C CB -0.797 26.875 27.740 -0.114 0.000 1.987 211 C HN 0.474 nan 8.230 nan 0.000 0.492 212 I N -0.028 120.595 120.570 0.089 0.000 2.286 212 I HA -0.220 4.058 4.170 0.180 0.000 0.245 212 I C 2.629 178.753 176.117 0.011 0.000 1.104 212 I CA 1.375 62.730 61.300 0.091 0.000 1.397 212 I CB -0.360 37.650 38.000 0.017 0.000 1.072 212 I HN 0.331 nan 8.210 nan 0.000 0.417 213 M N 0.486 120.064 119.600 -0.037 0.000 2.065 213 M HA -0.265 4.323 4.480 0.180 0.000 0.259 213 M C 2.483 178.687 176.300 -0.160 0.000 1.071 213 M CA 2.387 57.640 55.300 -0.078 0.000 1.109 213 M CB -0.210 32.325 32.600 -0.110 0.000 1.313 213 M HN 0.303 nan 8.290 nan 0.000 0.408 214 A N -0.458 122.210 122.820 -0.253 0.000 1.948 214 A HA -0.273 4.155 4.320 0.180 0.000 0.220 214 A C 1.916 179.426 177.584 -0.122 0.000 1.177 214 A CA 2.268 54.122 52.037 -0.304 0.000 0.636 214 A CB -0.933 17.888 19.000 -0.298 0.000 0.815 214 A HN 0.707 nan 8.150 nan 0.000 0.449 215 E N -0.551 119.603 120.200 -0.077 0.000 2.107 215 E HA -0.053 4.405 4.350 0.180 0.000 0.191 215 E C 1.949 178.551 176.600 0.004 0.000 0.982 215 E CA 0.589 56.975 56.400 -0.022 0.000 0.809 215 E CB -0.134 29.593 29.700 0.044 0.000 0.756 215 E HN 0.643 nan 8.360 nan 0.000 0.459 216 L N 0.466 121.693 121.223 0.007 0.000 2.056 216 L HA -0.165 4.284 4.340 0.180 0.000 0.207 216 L C 2.326 179.212 176.870 0.027 0.000 1.078 216 L CA 0.817 55.675 54.840 0.031 0.000 0.749 216 L CB -0.167 41.919 42.059 0.046 0.000 0.901 216 L HN 0.238 nan 8.230 nan 0.000 0.433 217 L N -0.862 120.353 121.223 -0.012 0.000 2.395 217 L HA -0.083 4.365 4.340 0.180 0.000 0.218 217 L C 2.207 179.089 176.870 0.020 0.000 1.130 217 L CA 1.321 56.154 54.840 -0.011 0.000 0.826 217 L CB -0.318 41.688 42.059 -0.088 0.000 0.941 217 L HN 0.433 nan 8.230 nan 0.000 0.451 218 T N -5.947 108.620 114.554 0.023 0.000 2.975 218 T HA 0.234 4.692 4.350 0.180 0.000 0.261 218 T C 1.429 176.138 174.700 0.015 0.000 0.984 218 T CA 0.506 62.626 62.100 0.033 0.000 0.911 218 T CB 0.920 69.820 68.868 0.054 0.000 1.127 218 T HN 0.269 nan 8.240 nan 0.000 0.514 219 G N 1.570 110.379 108.800 0.015 0.000 2.168 219 G HA2 -0.256 3.812 3.960 0.180 0.000 0.263 219 G HA3 -0.256 3.812 3.960 0.180 0.000 0.263 219 G C 0.051 174.949 174.900 -0.003 0.000 0.977 219 G CA 0.272 45.382 45.100 0.016 0.000 0.659 219 G HN 0.771 nan 8.290 nan 0.000 0.533 220 R N 0.061 120.545 120.500 -0.027 0.000 2.575 220 R HA 0.465 4.914 4.340 0.180 0.000 0.293 220 R C -0.177 176.046 176.300 -0.128 0.000 0.983 220 R CA -0.483 55.572 56.100 -0.074 0.000 0.887 220 R CB 1.117 31.368 30.300 -0.082 0.000 1.184 220 R HN 0.133 nan 8.270 nan 0.000 0.445 221 T N 4.221 118.649 114.554 -0.210 0.000 2.871 221 T HA -0.050 4.408 4.350 0.180 0.000 0.296 221 T C 1.440 175.896 174.700 -0.407 0.000 0.998 221 T CA 0.006 61.895 62.100 -0.352 0.000 1.162 221 T CB 0.467 68.945 68.868 -0.651 0.000 0.947 221 T HN 0.380 nan 8.240 nan 0.000 0.536 222 L N 3.449 124.391 121.223 -0.468 0.000 1.948 222 L HA 0.104 4.552 4.340 0.180 0.000 0.212 222 L C 0.595 177.025 176.870 -0.734 0.000 1.074 222 L CA 1.872 56.302 54.840 -0.683 0.000 0.753 222 L CB -0.242 41.253 42.059 -0.940 0.000 0.888 222 L HN 0.634 nan 8.230 nan 0.000 0.432 223 F N 1.201 120.951 119.950 -0.333 0.000 2.366 223 F HA 0.397 5.019 4.527 0.158 0.000 0.328 223 F C -2.160 173.337 175.800 -0.505 0.000 1.180 223 F CA -3.325 54.502 58.000 -0.288 0.000 1.232 223 F CB -0.500 38.443 39.000 -0.096 0.000 1.513 223 F HN 0.075 nan 8.300 nan 0.000 0.540 224 P HA 0.307 nan 4.420 nan 0.000 0.283 224 P C 0.315 177.553 177.300 -0.102 0.000 1.412 224 P CA 0.176 62.767 63.100 -0.848 0.000 0.912 224 P CB 1.448 32.589 31.700 -0.933 0.000 1.132 225 G N 1.524 110.476 108.800 0.254 0.000 2.887 225 G HA2 0.526 4.594 3.960 0.180 0.000 0.277 225 G HA3 0.526 4.594 3.960 0.180 0.000 0.277 225 G C 0.642 175.716 174.900 0.290 0.000 1.346 225 G CA -0.196 45.051 45.100 0.244 0.000 1.058 225 G HN 0.366 nan 8.290 nan 0.000 0.535 226 T N -3.157 111.500 114.554 0.171 0.000 3.114 226 T HA 0.230 4.689 4.350 0.180 0.000 0.240 226 T C 0.636 175.400 174.700 0.105 0.000 0.983 226 T CA 1.299 63.476 62.100 0.129 0.000 1.151 226 T CB -0.057 68.867 68.868 0.093 0.000 0.974 226 T HN 0.624 nan 8.240 nan 0.000 0.442 227 D N -0.836 119.625 120.400 0.101 0.000 2.898 227 D HA 0.391 5.139 4.640 0.180 0.000 0.266 227 D C 0.825 177.202 176.300 0.128 0.000 1.173 227 D CA -0.736 53.333 54.000 0.114 0.000 1.078 227 D CB 0.242 41.097 40.800 0.090 0.000 1.326 227 D HN -0.008 nan 8.370 nan 0.000 0.622 228 H N -1.162 117.915 119.070 0.012 0.000 2.343 228 H HA 0.165 4.831 4.556 0.183 0.000 0.303 228 H C 1.663 176.998 175.328 0.012 0.000 1.068 228 H CA 1.287 57.336 56.048 0.002 0.000 1.359 228 H CB 0.062 29.803 29.762 -0.034 0.000 1.402 228 H HN 0.272 nan 8.280 nan 0.000 0.515 229 I N 0.044 120.675 120.570 0.101 0.000 2.500 229 I HA -0.132 4.146 4.170 0.180 0.000 0.252 229 I C 1.834 177.998 176.117 0.079 0.000 1.142 229 I CA 1.105 62.453 61.300 0.080 0.000 1.451 229 I CB -0.919 37.114 38.000 0.055 0.000 1.093 229 I HN 0.288 nan 8.210 nan 0.000 0.430 230 D N 0.659 121.099 120.400 0.067 0.000 2.144 230 D HA -0.262 4.486 4.640 0.180 0.000 0.200 230 D C 2.214 178.544 176.300 0.050 0.000 0.978 230 D CA 1.112 55.148 54.000 0.059 0.000 0.833 230 D CB 0.260 41.099 40.800 0.065 0.000 0.961 230 D HN 0.195 nan 8.370 nan 0.000 0.470 231 Q N -0.263 119.564 119.800 0.045 0.000 2.079 231 Q HA -0.074 4.374 4.340 0.180 0.000 0.200 231 Q C 1.984 177.969 176.000 -0.024 0.000 0.974 231 Q CA 0.999 56.822 55.803 0.033 0.000 0.840 231 Q CB -0.391 28.361 28.738 0.024 0.000 0.898 231 Q HN 0.387 nan 8.270 nan 0.000 0.430 232 L N 0.565 121.781 121.223 -0.012 0.000 2.131 232 L HA -0.099 4.349 4.340 0.180 0.000 0.210 232 L C 2.103 178.969 176.870 -0.007 0.000 1.092 232 L CA 1.788 56.629 54.840 0.001 0.000 0.759 232 L CB -0.420 41.698 42.059 0.099 0.000 0.903 232 L HN 0.174 nan 8.230 nan 0.000 0.435 233 K N -0.696 119.716 120.400 0.019 0.000 2.044 233 K HA -0.198 4.230 4.320 0.180 0.000 0.210 233 K C 2.010 178.592 176.600 -0.031 0.000 1.049 233 K CA 2.018 58.311 56.287 0.011 0.000 0.927 233 K CB -0.225 32.293 32.500 0.029 0.000 0.713 233 K HN 0.383 nan 8.250 nan 0.000 0.443 234 L N 0.386 121.579 121.223 -0.050 0.000 2.056 234 L HA -0.150 4.298 4.340 0.180 0.000 0.207 234 L C 2.307 178.989 176.870 -0.312 0.000 1.078 234 L CA 0.902 55.701 54.840 -0.069 0.000 0.749 234 L CB -0.379 41.696 42.059 0.027 0.000 0.901 234 L HN 0.186 nan 8.230 nan 0.000 0.433 235 I N 0.080 120.325 120.570 -0.541 0.000 2.127 235 I HA -0.314 3.964 4.170 0.180 0.000 0.241 235 I C 2.030 177.966 176.117 -0.303 0.000 1.075 235 I CA 1.490 62.304 61.300 -0.810 0.000 1.334 235 I CB -0.290 37.514 38.000 -0.326 0.000 1.040 235 I HN 0.193 nan 8.210 nan 0.000 0.405 236 L N 0.494 121.643 121.223 -0.122 0.000 2.749 236 L HA -0.064 4.384 4.340 0.180 0.000 0.245 236 L C 2.073 178.933 176.870 -0.016 0.000 1.156 236 L CA 0.544 55.364 54.840 -0.033 0.000 0.890 236 L CB -0.608 41.434 42.059 -0.029 0.000 1.036 236 L HN 0.234 nan 8.230 nan 0.000 0.441 237 R N -0.696 119.790 120.500 -0.023 0.000 2.282 237 R HA 0.077 4.525 4.340 0.180 0.000 0.195 237 R C 1.732 178.047 176.300 0.024 0.000 0.909 237 R CA 0.242 56.344 56.100 0.003 0.000 1.039 237 R CB 0.401 30.701 30.300 0.000 0.000 1.015 237 R HN 0.215 nan 8.270 nan 0.000 0.513 238 L N -0.456 120.808 121.223 0.068 0.000 2.609 238 L HA 0.097 4.545 4.340 0.180 0.000 0.230 238 L C 1.447 178.422 176.870 0.175 0.000 1.064 238 L CA 0.277 55.147 54.840 0.051 0.000 0.873 238 L CB 1.075 43.144 42.059 0.017 0.000 1.139 238 L HN -0.062 nan 8.230 nan 0.000 0.490 239 V N -3.005 117.037 119.914 0.215 0.000 3.431 239 V HA 0.677 4.905 4.120 0.180 0.000 0.253 239 V C 1.139 177.333 176.094 0.166 0.000 1.184 239 V CA 0.338 62.805 62.300 0.279 0.000 1.104 239 V CB -0.834 31.215 31.823 0.378 0.000 0.799 239 V HN 0.494 nan 8.190 nan 0.000 0.462 240 G N 1.433 110.291 108.800 0.098 0.000 2.796 240 G HA2 -0.118 3.950 3.960 0.180 0.000 0.571 240 G HA3 -0.118 3.950 3.960 0.180 0.000 0.571 240 G C -0.082 174.823 174.900 0.008 0.000 1.370 240 G CA -0.112 45.014 45.100 0.043 0.000 0.856 240 G HN 1.447 nan 8.290 nan 0.000 0.538 241 T N -0.184 114.352 114.554 -0.030 0.000 2.932 241 T HA 0.489 4.947 4.350 0.180 0.000 0.312 241 T C -2.083 172.563 174.700 -0.090 0.000 1.071 241 T CA -0.277 61.775 62.100 -0.080 0.000 1.128 241 T CB 0.860 69.673 68.868 -0.092 0.000 0.984 241 T HN 0.579 nan 8.240 nan 0.000 0.549 242 P HA 0.237 nan 4.420 nan 0.000 0.260 242 P C 0.867 178.101 177.300 -0.110 0.000 1.185 242 P CA 0.122 63.118 63.100 -0.175 0.000 0.763 242 P CB -0.089 31.418 31.700 -0.322 0.000 0.776 243 G N 2.830 111.593 108.800 -0.061 0.000 2.771 243 G HA2 0.148 4.216 3.960 0.180 0.000 0.242 243 G HA3 0.148 4.216 3.960 0.180 0.000 0.242 243 G C 1.257 176.133 174.900 -0.040 0.000 1.233 243 G CA 0.071 45.151 45.100 -0.033 0.000 0.858 243 G HN 0.517 nan 8.290 nan 0.000 0.591 244 A N -0.370 122.434 122.820 -0.026 0.000 1.933 244 A HA -0.059 4.369 4.320 0.180 0.000 0.218 244 A C 2.098 179.672 177.584 -0.016 0.000 1.175 244 A CA 2.068 54.091 52.037 -0.024 0.000 0.628 244 A CB -0.440 18.550 19.000 -0.016 0.000 0.814 244 A HN 0.807 nan 8.150 nan 0.000 0.444 245 E N -0.727 119.471 120.200 -0.004 0.000 2.031 245 E HA -0.188 4.270 4.350 0.180 0.000 0.193 245 E C 1.923 178.529 176.600 0.010 0.000 0.994 245 E CA 1.316 57.721 56.400 0.008 0.000 0.800 245 E CB -0.192 29.520 29.700 0.019 0.000 0.752 245 E HN 0.454 nan 8.360 nan 0.000 0.447 246 L N 1.040 122.265 121.223 0.004 0.000 2.131 246 L HA -0.136 4.312 4.340 0.180 0.000 0.210 246 L C 2.127 178.976 176.870 -0.036 0.000 1.092 246 L CA 1.273 56.114 54.840 0.001 0.000 0.759 246 L CB -0.351 41.697 42.059 -0.019 0.000 0.903 246 L HN 0.211 nan 8.230 nan 0.000 0.435 247 L N -0.832 120.356 121.223 -0.059 0.000 2.129 247 L HA -0.298 4.150 4.340 0.180 0.000 0.212 247 L C 2.388 179.233 176.870 -0.042 0.000 1.087 247 L CA 1.667 56.462 54.840 -0.074 0.000 0.757 247 L CB -0.332 41.686 42.059 -0.069 0.000 0.896 247 L HN 0.294 nan 8.230 nan 0.000 0.434 248 K N -0.723 119.669 120.400 -0.014 0.000 2.168 248 K HA -0.022 4.406 4.320 0.180 0.000 0.201 248 K C 1.940 178.556 176.600 0.027 0.000 1.049 248 K CA 0.448 56.738 56.287 0.005 0.000 0.974 248 K CB 0.072 32.577 32.500 0.008 0.000 0.792 248 K HN 0.073 nan 8.250 nan 0.000 0.463 249 K N 0.939 121.365 120.400 0.043 0.000 2.362 249 K HA -0.083 4.345 4.320 0.180 0.000 0.202 249 K C 0.120 176.786 176.600 0.109 0.000 1.045 249 K CA 0.651 56.988 56.287 0.083 0.000 0.936 249 K CB -0.366 32.198 32.500 0.107 0.000 0.747 249 K HN 0.129 nan 8.250 nan 0.000 0.467 250 I N 1.974 122.595 120.570 0.084 0.000 2.664 250 I HA -0.144 4.135 4.170 0.180 0.000 0.284 250 I C 1.503 177.683 176.117 0.106 0.000 1.154 250 I CA -0.139 61.229 61.300 0.113 0.000 1.402 250 I CB 1.129 39.152 38.000 0.039 0.000 1.395 250 I HN 0.124 nan 8.210 nan 0.000 0.545 251 S N 3.029 118.810 115.700 0.135 0.000 2.329 251 S HA -0.098 4.480 4.470 0.180 0.000 0.215 251 S C 1.172 175.824 174.600 0.087 0.000 1.031 251 S CA 0.214 58.475 58.200 0.103 0.000 0.985 251 S CB -0.271 62.993 63.200 0.106 0.000 0.917 251 S HN 0.646 nan 8.310 nan 0.000 0.441 252 S N 1.889 117.653 115.700 0.106 0.000 2.544 252 S HA 0.019 4.597 4.470 0.180 0.000 0.290 252 S C 1.145 175.789 174.600 0.075 0.000 1.276 252 S CA -0.357 57.897 58.200 0.090 0.000 1.075 252 S CB 0.325 63.592 63.200 0.111 0.000 0.849 252 S HN 0.455 nan 8.310 nan 0.000 0.494 253 E N 3.543 123.776 120.200 0.053 0.000 2.106 253 E HA -0.087 4.371 4.350 0.180 0.000 0.192 253 E C 1.602 178.227 176.600 0.043 0.000 0.984 253 E CA 1.275 57.698 56.400 0.039 0.000 0.806 253 E CB -0.123 29.596 29.700 0.030 0.000 0.750 253 E HN 0.748 nan 8.360 nan 0.000 0.458 254 S N 0.344 116.076 115.700 0.054 0.000 2.371 254 S HA 0.044 4.622 4.470 0.180 0.000 0.221 254 S C 1.903 176.560 174.600 0.095 0.000 1.036 254 S CA 0.724 58.961 58.200 0.062 0.000 0.965 254 S CB 0.006 63.238 63.200 0.052 0.000 0.845 254 S HN 0.384 nan 8.310 nan 0.000 0.475 255 A N 1.011 123.905 122.820 0.124 0.000 2.255 255 A HA 0.118 4.546 4.320 0.180 0.000 0.206 255 A C 1.860 179.528 177.584 0.141 0.000 1.193 255 A CA 0.627 52.784 52.037 0.200 0.000 0.794 255 A CB -0.360 18.811 19.000 0.285 0.000 0.794 255 A HN 0.375 nan 8.150 nan 0.000 0.481 256 R N -1.047 119.490 120.500 0.062 0.000 2.221 256 R HA 0.102 4.550 4.340 0.180 0.000 0.195 256 R C 1.714 177.998 176.300 -0.028 0.000 0.956 256 R CA 0.366 56.452 56.100 -0.024 0.000 1.064 256 R CB -0.115 30.178 30.300 -0.012 0.000 1.049 256 R HN 0.465 nan 8.270 nan 0.000 0.534 257 N N 0.030 118.744 118.700 0.023 0.000 2.166 257 N HA -0.215 4.634 4.740 0.180 0.000 0.186 257 N C 1.436 176.965 175.510 0.032 0.000 1.019 257 N CA 1.301 54.365 53.050 0.022 0.000 0.856 257 N CB -0.057 38.456 38.487 0.044 0.000 0.993 257 N HN 0.244 nan 8.380 nan 0.000 0.426 258 Y N 1.581 121.868 120.300 -0.021 0.000 2.184 258 Y HA 0.026 4.685 4.550 0.182 0.000 0.290 258 Y C 2.301 178.168 175.900 -0.055 0.000 1.129 258 Y CA 0.956 59.044 58.100 -0.019 0.000 1.144 258 Y CB -0.607 37.861 38.460 0.012 0.000 0.995 258 Y HN -0.074 nan 8.280 nan 0.000 0.513 259 I N 0.434 120.807 120.570 -0.329 0.000 2.194 259 I HA -0.416 3.862 4.170 0.180 0.000 0.246 259 I C 2.467 178.365 176.117 -0.365 0.000 1.093 259 I CA 1.802 62.839 61.300 -0.438 0.000 1.355 259 I CB -0.343 37.422 38.000 -0.391 0.000 1.046 259 I HN 0.452 nan 8.210 nan 0.000 0.413 260 Q N 0.044 119.699 119.800 -0.241 0.000 1.941 260 Q HA -0.195 4.253 4.340 0.180 0.000 0.201 260 Q C 2.356 178.249 176.000 -0.179 0.000 0.982 260 Q CA 2.124 57.822 55.803 -0.174 0.000 0.839 260 Q CB -0.343 28.329 28.738 -0.109 0.000 0.904 260 Q HN 0.591 nan 8.270 nan 0.000 0.427 261 S N 0.844 116.452 115.700 -0.154 0.000 2.432 261 S HA -0.208 4.370 4.470 0.180 0.000 0.243 261 S C 1.077 175.596 174.600 -0.135 0.000 1.069 261 S CA 0.749 58.879 58.200 -0.117 0.000 1.047 261 S CB -1.045 62.116 63.200 -0.065 0.000 0.854 261 S HN 0.201 nan 8.310 nan 0.000 0.474 262 L N 2.101 123.188 121.223 -0.226 0.000 2.473 262 L HA 0.160 4.608 4.340 0.180 0.000 0.268 262 L C 0.898 177.695 176.870 -0.122 0.000 1.215 262 L CA -0.425 54.301 54.840 -0.189 0.000 0.823 262 L CB -0.172 41.718 42.059 -0.283 0.000 1.099 262 L HN 0.152 nan 8.230 nan 0.000 0.483 263 T N 0.573 115.078 114.554 -0.081 0.000 2.906 263 T HA -0.073 4.385 4.350 0.180 0.000 0.320 263 T C 0.370 175.033 174.700 -0.062 0.000 1.088 263 T CA -0.352 61.714 62.100 -0.057 0.000 1.120 263 T CB 0.337 69.182 68.868 -0.037 0.000 1.000 263 T HN 0.436 nan 8.240 nan 0.000 0.550 264 Q N 1.682 121.453 119.800 -0.049 0.000 2.736 264 Q HA 0.188 4.636 4.340 0.180 0.000 0.234 264 Q C -0.548 175.431 176.000 -0.035 0.000 1.354 264 Q CA 0.240 56.017 55.803 -0.044 0.000 0.891 264 Q CB -0.672 28.046 28.738 -0.035 0.000 1.665 264 Q HN 0.501 nan 8.270 nan 0.000 0.563 265 M N 5.624 125.200 119.600 -0.040 0.000 2.135 265 M HA 0.376 4.965 4.480 0.180 0.000 0.345 265 M C -2.312 173.977 176.300 -0.018 0.000 1.340 265 M CA -2.038 53.245 55.300 -0.028 0.000 1.162 265 M CB 0.992 33.572 32.600 -0.033 0.000 1.570 265 M HN 0.275 nan 8.290 nan 0.000 0.454 266 P HA 0.169 nan 4.420 nan 0.000 0.278 266 P C -1.375 175.941 177.300 0.026 0.000 1.266 266 P CA -0.705 62.398 63.100 0.005 0.000 0.807 266 P CB 0.489 32.192 31.700 0.005 0.000 1.094 267 K N 1.520 121.945 120.400 0.042 0.000 2.379 267 K HA 0.192 4.620 4.320 0.180 0.000 0.284 267 K C -0.387 176.266 176.600 0.088 0.000 1.044 267 K CA 0.008 56.344 56.287 0.081 0.000 0.974 267 K CB -0.053 32.497 32.500 0.084 0.000 0.962 267 K HN 0.487 nan 8.250 nan 0.000 0.474 268 M N 4.437 124.107 119.600 0.117 0.000 2.318 268 M HA 0.125 4.713 4.480 0.180 0.000 0.347 268 M C 0.062 176.478 176.300 0.192 0.000 1.175 268 M CA -0.333 55.025 55.300 0.097 0.000 1.075 268 M CB 0.932 33.550 32.600 0.029 0.000 1.614 268 M HN 0.589 nan 8.290 nan 0.000 0.456 269 N N 2.288 121.077 118.700 0.148 0.000 2.497 269 N HA 0.057 4.905 4.740 0.180 0.000 0.268 269 N C -0.121 175.549 175.510 0.266 0.000 1.171 269 N CA -0.017 53.154 53.050 0.202 0.000 0.948 269 N CB 0.610 39.159 38.487 0.103 0.000 1.069 269 N HN 0.579 nan 8.380 nan 0.000 0.460 270 F N 2.270 122.246 119.950 0.043 0.000 2.604 270 F HA 0.033 4.585 4.527 0.042 0.000 0.298 270 F C 2.068 177.911 175.800 0.071 0.000 1.131 270 F CA 0.144 58.199 58.000 0.093 0.000 1.457 270 F CB -0.711 38.436 39.000 0.246 0.000 1.095 270 F HN 0.610 nan 8.300 nan 0.000 0.574 271 A N 0.474 123.410 122.820 0.194 0.000 1.855 271 A HA -0.171 4.257 4.320 0.180 0.000 0.215 271 A C 2.151 179.745 177.584 0.017 0.000 1.191 271 A CA 1.492 53.594 52.037 0.108 0.000 0.613 271 A CB -0.789 18.257 19.000 0.077 0.000 0.829 271 A HN 0.305 nan 8.150 nan 0.000 0.442 272 N N -0.056 118.631 118.700 -0.021 0.000 2.588 272 N HA -0.093 4.755 4.740 0.180 0.000 0.190 272 N C 1.350 176.762 175.510 -0.165 0.000 1.094 272 N CA 1.365 54.373 53.050 -0.071 0.000 0.921 272 N CB 0.042 38.498 38.487 -0.053 0.000 0.959 272 N HN 0.367 nan 8.380 nan 0.000 0.448 273 V N -0.469 119.265 119.914 -0.300 0.000 2.599 273 V HA 0.052 4.280 4.120 0.180 0.000 0.237 273 V C 0.386 176.129 176.094 -0.585 0.000 1.081 273 V CA 0.733 62.674 62.300 -0.597 0.000 1.107 273 V CB -0.206 30.981 31.823 -1.060 0.000 0.808 273 V HN -0.006 nan 8.190 nan 0.000 0.486 274 F N 2.826 122.738 119.950 -0.063 0.000 2.759 274 F HA 0.491 5.119 4.527 0.168 0.000 0.322 274 F C 0.355 176.141 175.800 -0.025 0.000 1.199 274 F CA -1.373 56.597 58.000 -0.050 0.000 1.272 274 F CB -1.291 37.681 39.000 -0.047 0.000 1.467 274 F HN 0.058 nan 8.300 nan 0.000 0.561 275 I N -1.203 119.395 120.570 0.048 0.000 2.754 275 I HA 0.591 4.869 4.170 0.180 0.000 0.285 275 I C 1.358 177.502 176.117 0.045 0.000 1.166 275 I CA -0.053 61.268 61.300 0.035 0.000 1.417 275 I CB 0.064 38.063 38.000 -0.002 0.000 1.382 275 I HN 0.479 nan 8.210 nan 0.000 0.588 276 G N 2.307 111.130 108.800 0.037 0.000 2.245 276 G HA2 -0.181 3.887 3.960 0.180 0.000 0.264 276 G HA3 -0.181 3.887 3.960 0.180 0.000 0.264 276 G C 0.472 175.394 174.900 0.036 0.000 0.985 276 G CA 0.380 45.498 45.100 0.030 0.000 0.625 276 G HN 1.317 nan 8.290 nan 0.000 0.536 277 A N -0.287 122.566 122.820 0.054 0.000 2.250 277 A HA 0.633 5.061 4.320 0.180 0.000 0.283 277 A C 0.678 178.281 177.584 0.030 0.000 1.206 277 A CA 0.151 52.214 52.037 0.044 0.000 0.840 277 A CB 0.163 19.198 19.000 0.058 0.000 1.220 277 A HN 0.426 nan 8.150 nan 0.000 0.505 278 N N -0.056 118.652 118.700 0.013 0.000 2.520 278 N HA 0.166 5.014 4.740 0.180 0.000 0.273 278 N C -1.868 173.639 175.510 -0.004 0.000 1.155 278 N CA -1.333 51.728 53.050 0.018 0.000 0.967 278 N CB 1.168 39.691 38.487 0.058 0.000 1.092 278 N HN 0.159 nan 8.380 nan 0.000 0.457 279 P HA -0.021 nan 4.420 nan 0.000 0.221 279 P C 1.357 178.658 177.300 0.001 0.000 1.150 279 P CA 0.852 63.962 63.100 0.016 0.000 0.800 279 P CB 0.393 32.107 31.700 0.024 0.000 0.787 280 L N -0.953 120.273 121.223 0.004 0.000 2.179 280 L HA 0.014 4.462 4.340 0.180 0.000 0.208 280 L C 2.488 179.275 176.870 -0.138 0.000 1.096 280 L CA 1.248 56.107 54.840 0.033 0.000 0.779 280 L CB -0.974 41.150 42.059 0.109 0.000 0.922 280 L HN -0.088 nan 8.230 nan 0.000 0.443 281 A N -0.871 121.723 122.820 -0.376 0.000 2.016 281 A HA -0.049 4.379 4.320 0.180 0.000 0.217 281 A C 2.251 179.620 177.584 -0.358 0.000 1.162 281 A CA 0.996 52.619 52.037 -0.690 0.000 0.662 281 A CB -0.439 18.109 19.000 -0.753 0.000 0.812 281 A HN 0.175 nan 8.150 nan 0.000 0.450 282 V N 0.165 119.978 119.914 -0.170 0.000 2.591 282 V HA -0.185 4.043 4.120 0.180 0.000 0.249 282 V C 2.190 178.244 176.094 -0.067 0.000 1.053 282 V CA 2.252 64.540 62.300 -0.021 0.000 1.068 282 V CB -0.443 31.442 31.823 0.104 0.000 0.689 282 V HN 0.735 nan 8.190 nan 0.000 0.462 283 D N -0.373 119.971 120.400 -0.094 0.000 2.123 283 D HA -0.154 4.594 4.640 0.180 0.000 0.200 283 D C 1.955 178.120 176.300 -0.224 0.000 0.976 283 D CA 0.883 54.816 54.000 -0.111 0.000 0.831 283 D CB 0.021 40.823 40.800 0.004 0.000 0.974 283 D HN 0.233 nan 8.370 nan 0.000 0.469 284 L N 0.250 121.301 121.223 -0.286 0.000 2.027 284 L HA 0.034 4.482 4.340 0.180 0.000 0.206 284 L C 2.163 178.882 176.870 -0.251 0.000 1.074 284 L CA 1.305 55.911 54.840 -0.389 0.000 0.745 284 L CB -0.753 41.068 42.059 -0.396 0.000 0.898 284 L HN 0.206 nan 8.230 nan 0.000 0.433 285 L N -0.711 120.382 121.223 -0.216 0.000 1.990 285 L HA -0.276 4.172 4.340 0.180 0.000 0.213 285 L C 2.672 179.460 176.870 -0.136 0.000 1.072 285 L CA 1.556 56.344 54.840 -0.087 0.000 0.755 285 L CB -0.528 41.522 42.059 -0.016 0.000 0.889 285 L HN 0.336 nan 8.230 nan 0.000 0.432 286 E N 0.061 119.938 120.200 -0.540 0.000 2.048 286 E HA -0.301 4.157 4.350 0.180 0.000 0.202 286 E C 2.186 178.545 176.600 -0.402 0.000 1.021 286 E CA 1.718 57.554 56.400 -0.939 0.000 0.825 286 E CB -0.200 29.085 29.700 -0.691 0.000 0.756 286 E HN 0.484 nan 8.360 nan 0.000 0.454 287 K N -0.024 120.227 120.400 -0.247 0.000 2.044 287 K HA -0.133 4.295 4.320 0.180 0.000 0.210 287 K C 2.334 178.914 176.600 -0.033 0.000 1.049 287 K CA 1.689 57.900 56.287 -0.126 0.000 0.927 287 K CB -0.201 32.210 32.500 -0.149 0.000 0.713 287 K HN 0.137 nan 8.250 nan 0.000 0.443 288 M N 0.336 119.922 119.600 -0.023 0.000 2.132 288 M HA -0.108 4.480 4.480 0.180 0.000 0.263 288 M C 0.682 177.076 176.300 0.157 0.000 1.065 288 M CA 1.145 56.484 55.300 0.064 0.000 1.122 288 M CB -0.038 32.584 32.600 0.038 0.000 1.365 288 M HN -0.002 nan 8.290 nan 0.000 0.411 289 L N 1.430 122.745 121.223 0.154 0.000 2.466 289 L HA 0.208 4.656 4.340 0.180 0.000 0.248 289 L C -0.882 176.241 176.870 0.421 0.000 1.240 289 L CA -0.431 54.576 54.840 0.279 0.000 1.180 289 L CB -0.034 42.128 42.059 0.172 0.000 1.413 289 L HN -0.099 nan 8.230 nan 0.000 0.406 290 V N 1.900 122.057 119.914 0.405 0.000 2.370 290 V HA 0.115 4.343 4.120 0.180 0.000 0.283 290 V C 1.010 177.309 176.094 0.341 0.000 1.023 290 V CA -0.572 61.910 62.300 0.304 0.000 0.857 290 V CB 2.046 33.970 31.823 0.168 0.000 0.985 290 V HN 0.448 nan 8.190 nan 0.000 0.443 291 L N 2.877 124.276 121.223 0.293 0.000 2.353 291 L HA 0.024 4.472 4.340 0.180 0.000 0.220 291 L C 0.918 177.891 176.870 0.172 0.000 1.133 291 L CA 1.518 56.481 54.840 0.204 0.000 0.798 291 L CB -0.191 41.964 42.059 0.159 0.000 0.922 291 L HN 0.757 nan 8.230 nan 0.000 0.445 292 D N -1.764 118.726 120.400 0.150 0.000 2.428 292 D HA 0.110 4.858 4.640 0.180 0.000 0.221 292 D C 1.332 177.707 176.300 0.124 0.000 1.123 292 D CA 0.442 54.520 54.000 0.131 0.000 0.869 292 D CB 0.972 41.831 40.800 0.099 0.000 1.032 292 D HN 0.231 nan 8.370 nan 0.000 0.506 293 S N 2.206 117.971 115.700 0.107 0.000 2.469 293 S HA -0.160 4.418 4.470 0.180 0.000 0.238 293 S C 1.217 175.871 174.600 0.090 0.000 0.998 293 S CA 0.576 58.821 58.200 0.075 0.000 0.957 293 S CB 0.128 63.330 63.200 0.003 0.000 0.764 293 S HN 0.480 nan 8.310 nan 0.000 0.514 294 D N 1.576 122.045 120.400 0.115 0.000 2.137 294 D HA 0.012 4.761 4.640 0.180 0.000 0.202 294 D C 1.628 177.980 176.300 0.087 0.000 0.970 294 D CA 0.847 54.918 54.000 0.119 0.000 0.837 294 D CB -0.027 40.852 40.800 0.132 0.000 0.981 294 D HN 0.320 nan 8.370 nan 0.000 0.475 295 K N 0.873 121.323 120.400 0.083 0.000 2.426 295 K HA 0.063 4.491 4.320 0.180 0.000 0.193 295 K C 0.937 177.580 176.600 0.073 0.000 1.028 295 K CA -0.151 56.178 56.287 0.069 0.000 1.047 295 K CB 0.367 32.905 32.500 0.062 0.000 0.821 295 K HN 0.054 nan 8.250 nan 0.000 0.513 296 R N 1.439 121.993 120.500 0.091 0.000 2.537 296 R HA 0.126 4.574 4.340 0.180 0.000 0.280 296 R C -0.007 176.341 176.300 0.080 0.000 1.058 296 R CA -0.134 56.029 56.100 0.104 0.000 1.057 296 R CB 0.295 30.677 30.300 0.138 0.000 0.973 296 R HN 0.034 nan 8.270 nan 0.000 0.438 297 I N 4.306 124.920 120.570 0.072 0.000 2.587 297 I HA -0.048 4.230 4.170 0.180 0.000 0.284 297 I C 0.542 176.705 176.117 0.077 0.000 1.134 297 I CA 0.331 61.668 61.300 0.062 0.000 1.410 297 I CB 0.764 38.786 38.000 0.036 0.000 1.392 297 I HN 0.751 nan 8.210 nan 0.000 0.545 298 T N 3.974 118.571 114.554 0.072 0.000 2.813 298 T HA 0.318 4.776 4.350 0.180 0.000 0.297 298 T C 1.277 176.038 174.700 0.103 0.000 1.036 298 T CA -0.139 62.007 62.100 0.076 0.000 1.044 298 T CB 1.542 70.445 68.868 0.059 0.000 0.993 298 T HN 0.731 nan 8.240 nan 0.000 0.535 299 A N 1.636 124.534 122.820 0.130 0.000 1.940 299 A HA 0.133 4.561 4.320 0.180 0.000 0.219 299 A C 2.649 180.294 177.584 0.102 0.000 1.176 299 A CA 1.920 54.036 52.037 0.131 0.000 0.631 299 A CB -1.511 17.606 19.000 0.196 0.000 0.814 299 A HN 1.274 nan 8.150 nan 0.000 0.446 300 A N -0.902 121.981 122.820 0.106 0.000 1.898 300 A HA -0.163 4.266 4.320 0.180 0.000 0.216 300 A C 2.065 179.727 177.584 0.131 0.000 1.181 300 A CA 1.572 53.676 52.037 0.111 0.000 0.620 300 A CB -0.459 18.599 19.000 0.097 0.000 0.819 300 A HN 0.624 nan 8.150 nan 0.000 0.442 301 Q N -0.904 118.967 119.800 0.118 0.000 2.378 301 Q HA 0.133 4.581 4.340 0.180 0.000 0.205 301 Q C 2.095 178.193 176.000 0.165 0.000 0.954 301 Q CA 0.862 56.739 55.803 0.123 0.000 0.901 301 Q CB -0.172 28.623 28.738 0.094 0.000 0.981 301 Q HN 0.692 nan 8.270 nan 0.000 0.483 302 A N 0.094 123.020 122.820 0.176 0.000 1.943 302 A HA 0.012 4.440 4.320 0.180 0.000 0.213 302 A C 1.876 179.667 177.584 0.346 0.000 1.181 302 A CA 0.383 52.570 52.037 0.250 0.000 0.653 302 A CB -0.220 18.893 19.000 0.189 0.000 0.833 302 A HN 0.253 nan 8.150 nan 0.000 0.451 303 L N -0.471 120.881 121.223 0.216 0.000 2.093 303 L HA -0.147 4.301 4.340 0.180 0.000 0.208 303 L C 2.990 180.083 176.870 0.370 0.000 1.085 303 L CA 1.047 56.043 54.840 0.260 0.000 0.755 303 L CB -0.359 41.836 42.059 0.227 0.000 0.904 303 L HN 0.419 nan 8.230 nan 0.000 0.435 304 A N -1.676 121.255 122.820 0.186 0.000 1.929 304 A HA -0.173 4.255 4.320 0.180 0.000 0.216 304 A C 1.260 178.852 177.584 0.013 0.000 1.176 304 A CA 0.342 52.316 52.037 -0.105 0.000 0.628 304 A CB -0.766 18.240 19.000 0.010 0.000 0.816 304 A HN 0.427 nan 8.150 nan 0.000 0.444 305 H N -0.050 119.108 119.070 0.147 0.000 3.152 305 H HA 0.066 4.732 4.556 0.184 0.000 0.319 305 H C 1.583 176.999 175.328 0.146 0.000 0.994 305 H CA 0.275 56.420 56.048 0.162 0.000 1.370 305 H CB 0.618 30.515 29.762 0.225 0.000 1.322 305 H HN 0.262 nan 8.280 nan 0.000 0.590 306 A N 5.424 127.872 122.820 -0.621 0.000 1.997 306 A HA -0.302 4.126 4.320 0.180 0.000 0.221 306 A C 2.089 179.470 177.584 -0.339 0.000 1.172 306 A CA 1.738 53.512 52.037 -0.438 0.000 0.645 306 A CB -1.061 17.697 19.000 -0.404 0.000 0.813 306 A HN 0.904 nan 8.150 nan 0.000 0.454 307 Y N -0.319 119.611 120.300 -0.618 0.000 2.228 307 Y HA -0.203 4.461 4.550 0.188 0.000 0.285 307 Y C 0.354 175.976 175.900 -0.463 0.000 1.178 307 Y CA 1.268 59.104 58.100 -0.441 0.000 1.202 307 Y CB -0.383 37.834 38.460 -0.406 0.000 0.974 307 Y HN 0.287 nan 8.280 nan 0.000 0.527 308 F N -0.700 119.222 119.950 -0.046 0.000 2.732 308 F HA 0.485 5.120 4.527 0.180 0.000 0.312 308 F C 1.236 177.007 175.800 -0.048 0.000 1.240 308 F CA 0.016 57.967 58.000 -0.082 0.000 1.211 308 F CB -0.309 38.702 39.000 0.019 0.000 1.331 308 F HN 0.033 nan 8.300 nan 0.000 0.537 309 A N 0.483 123.307 122.820 0.007 0.000 1.970 309 A HA -0.132 4.296 4.320 0.180 0.000 0.216 309 A C 2.044 179.598 177.584 -0.050 0.000 1.170 309 A CA 0.944 52.972 52.037 -0.015 0.000 0.645 309 A CB -0.301 18.663 19.000 -0.060 0.000 0.816 309 A HN 0.631 nan 8.150 nan 0.000 0.447 310 Q N -2.690 117.036 119.800 -0.124 0.000 2.403 310 Q HA 0.144 4.592 4.340 0.180 0.000 0.203 310 Q C 0.546 176.233 176.000 -0.520 0.000 0.932 310 Q CA 0.671 56.286 55.803 -0.313 0.000 0.945 310 Q CB -0.196 28.293 28.738 -0.414 0.000 1.045 310 Q HN 0.714 nan 8.270 nan 0.000 0.511 311 Y N -1.390 118.809 120.300 -0.167 0.000 2.441 311 Y HA 0.230 4.888 4.550 0.180 0.000 0.266 311 Y C 0.452 176.092 175.900 -0.433 0.000 1.093 311 Y CA -0.779 57.102 58.100 -0.365 0.000 1.246 311 Y CB 0.440 38.516 38.460 -0.639 0.000 1.262 311 Y HN 0.196 nan 8.280 nan 0.000 0.518 312 H N 1.215 120.212 119.070 -0.122 0.000 2.679 312 H HA 0.368 5.033 4.556 0.181 0.000 0.369 312 H C -0.765 174.615 175.328 0.086 0.000 1.178 312 H CA 0.762 56.845 56.048 0.059 0.000 1.419 312 H CB 0.660 30.500 29.762 0.130 0.000 1.458 312 H HN 0.059 nan 8.280 nan 0.000 0.605 313 D N 3.953 124.107 120.400 -0.410 0.000 2.198 313 D HA 0.017 4.766 4.640 0.180 0.000 0.147 313 D C -2.489 173.604 176.300 -0.346 0.000 1.149 313 D CA -0.952 52.909 54.000 -0.232 0.000 1.107 313 D CB 0.825 41.592 40.800 -0.055 0.000 2.198 313 D HN 0.339 nan 8.370 nan 0.000 0.584 314 P HA 0.028 nan 4.420 nan 0.000 0.229 314 P C 0.515 177.790 177.300 -0.042 0.000 1.160 314 P CA 0.624 63.646 63.100 -0.129 0.000 0.777 314 P CB 0.460 32.184 31.700 0.040 0.000 0.814 315 D N -0.138 120.244 120.400 -0.031 0.000 2.350 315 D HA -0.131 4.617 4.640 0.180 0.000 0.216 315 D C 1.072 177.361 176.300 -0.018 0.000 0.968 315 D CA 1.180 55.174 54.000 -0.010 0.000 0.894 315 D CB -0.510 40.287 40.800 -0.004 0.000 0.909 315 D HN 0.297 nan 8.370 nan 0.000 0.520 316 D N -0.420 119.961 120.400 -0.032 0.000 2.563 316 D HA 0.038 4.786 4.640 0.180 0.000 0.237 316 D C -0.402 175.873 176.300 -0.041 0.000 1.282 316 D CA -0.145 53.835 54.000 -0.034 0.000 0.816 316 D CB 0.266 41.057 40.800 -0.016 0.000 1.066 316 D HN -0.061 nan 8.370 nan 0.000 0.501 317 E N 1.228 121.411 120.200 -0.028 0.000 3.312 317 E HA 0.256 4.714 4.350 0.180 0.000 0.215 317 E C -2.330 174.313 176.600 0.072 0.000 1.160 317 E CA -1.668 54.731 56.400 -0.001 0.000 1.267 317 E CB 0.963 30.646 29.700 -0.028 0.000 1.361 317 E HN 0.282 nan 8.360 nan 0.000 0.433 318 P HA -0.048 nan 4.420 nan 0.000 0.269 318 P C -0.315 177.142 177.300 0.262 0.000 1.209 318 P CA -0.242 62.942 63.100 0.139 0.000 0.776 318 P CB 0.730 32.472 31.700 0.070 0.000 0.876 319 V N -0.943 119.111 119.914 0.233 0.000 3.193 319 V HA 0.856 5.084 4.120 0.180 0.000 0.320 319 V C 0.078 176.345 176.094 0.289 0.000 1.112 319 V CA -1.372 61.076 62.300 0.247 0.000 1.026 319 V CB 0.899 32.782 31.823 0.101 0.000 1.128 319 V HN 0.608 nan 8.190 nan 0.000 0.452 320 A N 0.236 123.063 122.820 0.012 0.000 2.322 320 A HA 0.560 4.988 4.320 0.180 0.000 0.269 320 A C -0.362 177.243 177.584 0.036 0.000 1.094 320 A CA -0.458 51.512 52.037 -0.113 0.000 0.807 320 A CB -0.283 18.389 19.000 -0.548 0.000 1.047 320 A HN 0.979 nan 8.150 nan 0.000 0.487 321 D N 2.675 123.123 120.400 0.080 0.000 2.339 321 D HA 0.417 5.165 4.640 0.180 0.000 0.241 321 D C -2.398 174.022 176.300 0.199 0.000 1.183 321 D CA -0.633 53.423 54.000 0.092 0.000 0.859 321 D CB 0.080 40.893 40.800 0.022 0.000 1.067 321 D HN 0.237 nan 8.370 nan 0.000 0.484 322 P HA -0.219 nan 4.420 nan 0.000 0.262 322 P C -1.100 176.394 177.300 0.323 0.000 1.126 322 P CA 0.538 63.752 63.100 0.190 0.000 0.755 322 P CB 0.034 31.808 31.700 0.124 0.000 0.716 323 Y N 3.398 123.751 120.300 0.088 0.000 2.335 323 Y HA 0.233 4.891 4.550 0.180 0.000 0.339 323 Y C 0.294 176.204 175.900 0.016 0.000 0.987 323 Y CA -1.446 56.630 58.100 -0.041 0.000 1.140 323 Y CB 0.546 38.852 38.460 -0.257 0.000 1.173 323 Y HN 0.230 nan 8.280 nan 0.000 0.486 324 D N 5.130 125.428 120.400 -0.170 0.000 2.383 324 D HA 0.029 4.777 4.640 0.180 0.000 0.245 324 D C 0.373 176.406 176.300 -0.446 0.000 1.263 324 D CA 0.511 54.396 54.000 -0.191 0.000 0.936 324 D CB 0.693 41.476 40.800 -0.029 0.000 1.053 324 D HN 0.845 nan 8.370 nan 0.000 0.507 325 Q N 1.409 120.979 119.800 -0.384 0.000 2.356 325 Q HA -0.031 4.417 4.340 0.180 0.000 0.205 325 Q C 1.626 177.509 176.000 -0.195 0.000 0.901 325 Q CA 0.032 55.629 55.803 -0.343 0.000 0.938 325 Q CB 0.365 28.963 28.738 -0.233 0.000 1.081 325 Q HN 0.522 nan 8.270 nan 0.000 0.517 326 S N 0.424 116.094 115.700 -0.049 0.000 2.461 326 S HA -0.232 4.347 4.470 0.180 0.000 0.246 326 S C 1.479 176.117 174.600 0.062 0.000 1.007 326 S CA 1.165 59.362 58.200 -0.005 0.000 0.976 326 S CB -0.876 62.337 63.200 0.023 0.000 0.763 326 S HN 0.625 nan 8.310 nan 0.000 0.508 327 F N 2.152 122.162 119.950 0.100 0.000 2.333 327 F HA 0.104 4.739 4.527 0.180 0.000 0.300 327 F C 1.941 177.915 175.800 0.289 0.000 1.083 327 F CA 0.864 59.020 58.000 0.260 0.000 1.395 327 F CB -0.534 38.745 39.000 0.465 0.000 1.056 327 F HN 0.043 nan 8.300 nan 0.000 0.529 328 E N 0.941 120.801 120.200 -0.567 0.000 2.152 328 E HA -0.148 4.310 4.350 0.180 0.000 0.192 328 E C 2.353 178.883 176.600 -0.117 0.000 0.983 328 E CA 1.318 57.462 56.400 -0.426 0.000 0.818 328 E CB -0.537 28.864 29.700 -0.499 0.000 0.758 328 E HN 0.566 nan 8.360 nan 0.000 0.467 329 S N 0.356 116.017 115.700 -0.065 0.000 2.607 329 S HA 0.015 4.593 4.470 0.180 0.000 0.224 329 S C 0.833 175.458 174.600 0.042 0.000 0.969 329 S CA -0.153 58.041 58.200 -0.011 0.000 0.927 329 S CB -0.014 63.176 63.200 -0.018 0.000 0.772 329 S HN -0.028 nan 8.310 nan 0.000 0.533 330 R N 1.309 121.876 120.500 0.112 0.000 2.229 330 R HA 0.406 4.854 4.340 0.180 0.000 0.328 330 R C -1.513 174.912 176.300 0.209 0.000 1.009 330 R CA -0.259 55.921 56.100 0.133 0.000 0.864 330 R CB 0.865 31.227 30.300 0.103 0.000 1.085 330 R HN 0.270 nan 8.270 nan 0.000 0.453 331 D N 4.260 124.724 120.400 0.107 0.000 2.473 331 D HA 0.244 4.993 4.640 0.180 0.000 0.226 331 D C -0.655 175.666 176.300 0.035 0.000 1.089 331 D CA -0.154 53.915 54.000 0.116 0.000 0.883 331 D CB 0.630 41.470 40.800 0.066 0.000 1.029 331 D HN 0.178 nan 8.370 nan 0.000 0.517 332 L N 0.411 121.642 121.223 0.014 0.000 2.235 332 L HA 0.597 5.045 4.340 0.180 0.000 0.260 332 L C 0.191 177.019 176.870 -0.069 0.000 1.025 332 L CA -1.327 53.410 54.840 -0.171 0.000 0.836 332 L CB 0.578 42.327 42.059 -0.517 0.000 1.395 332 L HN -0.009 nan 8.230 nan 0.000 0.443 333 L N -0.058 121.093 121.223 -0.120 0.000 2.505 333 L HA 0.290 4.738 4.340 0.180 0.000 0.226 333 L C 1.199 178.100 176.870 0.051 0.000 1.211 333 L CA -0.373 54.453 54.840 -0.022 0.000 0.828 333 L CB 0.147 42.178 42.059 -0.047 0.000 1.331 333 L HN 0.576 nan 8.230 nan 0.000 0.513 334 I N -0.373 120.259 120.570 0.104 0.000 2.193 334 I HA -0.211 4.067 4.170 0.180 0.000 0.240 334 I C 2.107 178.284 176.117 0.100 0.000 1.084 334 I CA 1.128 62.540 61.300 0.187 0.000 1.365 334 I CB -0.336 37.743 38.000 0.132 0.000 1.064 334 I HN 0.697 nan 8.210 nan 0.000 0.410 335 D N 0.988 121.380 120.400 -0.014 0.000 2.172 335 D HA -0.207 4.541 4.640 0.180 0.000 0.196 335 D C 2.069 178.288 176.300 -0.135 0.000 0.999 335 D CA 1.381 55.327 54.000 -0.090 0.000 0.856 335 D CB -0.018 40.729 40.800 -0.089 0.000 0.934 335 D HN 0.473 nan 8.370 nan 0.000 0.453 336 E N -0.739 119.351 120.200 -0.182 0.000 2.106 336 E HA -0.175 4.284 4.350 0.180 0.000 0.192 336 E C 2.312 178.719 176.600 -0.321 0.000 0.984 336 E CA 0.645 56.864 56.400 -0.302 0.000 0.806 336 E CB -0.423 29.008 29.700 -0.449 0.000 0.750 336 E HN 0.522 nan 8.360 nan 0.000 0.458 337 W N 1.975 123.197 121.300 -0.131 0.000 2.409 337 W HA -0.057 4.711 4.660 0.181 0.000 0.299 337 W C 2.616 179.070 176.519 -0.109 0.000 1.203 337 W CA 0.507 57.770 57.345 -0.136 0.000 1.298 337 W CB 0.020 29.477 29.460 -0.003 0.000 1.127 337 W HN -0.000 nan 8.180 nan 0.000 0.528 338 K N 0.532 120.921 120.400 -0.018 0.000 2.009 338 K HA -0.252 4.176 4.320 0.180 0.000 0.210 338 K C 2.380 178.870 176.600 -0.184 0.000 1.049 338 K CA 1.984 57.937 56.287 -0.556 0.000 0.929 338 K CB -0.660 31.321 32.500 -0.865 0.000 0.714 338 K HN 0.004 nan 8.250 nan 0.000 0.440 339 S N 0.597 116.224 115.700 -0.123 0.000 2.370 339 S HA -0.154 4.425 4.470 0.180 0.000 0.226 339 S C 2.030 176.675 174.600 0.074 0.000 1.033 339 S CA 1.337 59.517 58.200 -0.034 0.000 1.011 339 S CB -0.333 62.812 63.200 -0.090 0.000 0.852 339 S HN 0.391 nan 8.310 nan 0.000 0.457 340 L N 0.563 121.783 121.223 -0.004 0.000 2.046 340 L HA -0.089 4.359 4.340 0.180 0.000 0.208 340 L C 2.846 179.887 176.870 0.284 0.000 1.077 340 L CA 1.735 56.569 54.840 -0.009 0.000 0.747 340 L CB -0.949 40.840 42.059 -0.450 0.000 0.896 340 L HN 0.371 nan 8.230 nan 0.000 0.432 341 T N -1.591 113.208 114.554 0.407 0.000 2.833 341 T HA -0.242 4.217 4.350 0.180 0.000 0.269 341 T C 1.647 176.630 174.700 0.471 0.000 1.054 341 T CA 1.113 63.565 62.100 0.586 0.000 1.135 341 T CB -0.321 68.953 68.868 0.676 0.000 0.869 341 T HN 0.276 nan 8.240 nan 0.000 0.466 342 Y N 2.349 122.811 120.300 0.270 0.000 2.224 342 Y HA -0.154 4.504 4.550 0.180 0.000 0.289 342 Y C 1.913 177.811 175.900 -0.004 0.000 1.146 342 Y CA 1.261 59.361 58.100 0.000 0.000 1.182 342 Y CB -0.282 38.145 38.460 -0.055 0.000 0.983 342 Y HN 0.171 nan 8.280 nan 0.000 0.524 343 D N -0.246 120.236 120.400 0.138 0.000 2.310 343 D HA -0.120 4.628 4.640 0.180 0.000 0.212 343 D C 1.632 177.968 176.300 0.060 0.000 0.965 343 D CA 0.945 54.989 54.000 0.073 0.000 0.879 343 D CB 0.007 40.882 40.800 0.124 0.000 0.921 343 D HN 0.525 nan 8.370 nan 0.000 0.510 344 E N -0.067 120.194 120.200 0.101 0.000 2.364 344 E HA 0.018 4.476 4.350 0.180 0.000 0.196 344 E C 2.247 178.889 176.600 0.069 0.000 0.990 344 E CA 0.113 56.575 56.400 0.103 0.000 0.886 344 E CB 0.637 30.409 29.700 0.120 0.000 0.866 344 E HN 0.162 nan 8.360 nan 0.000 0.493 345 V N 1.845 121.745 119.914 -0.022 0.000 2.379 345 V HA -0.188 4.040 4.120 0.180 0.000 0.243 345 V C 2.523 178.578 176.094 -0.064 0.000 1.035 345 V CA 1.435 63.692 62.300 -0.072 0.000 1.035 345 V CB -0.697 30.997 31.823 -0.216 0.000 0.673 345 V HN 0.212 nan 8.190 nan 0.000 0.457 346 I N 1.361 121.799 120.570 -0.220 0.000 2.226 346 I HA -0.152 4.126 4.170 0.180 0.000 0.245 346 I C 2.403 178.507 176.117 -0.021 0.000 1.100 346 I CA 2.173 63.377 61.300 -0.160 0.000 1.374 346 I CB -1.232 36.613 38.000 -0.258 0.000 1.057 346 I HN 0.281 nan 8.210 nan 0.000 0.413 347 S N 0.126 115.832 115.700 0.010 0.000 2.603 347 S HA 0.002 4.580 4.470 0.180 0.000 0.229 347 S C 0.757 175.417 174.600 0.101 0.000 0.972 347 S CA -0.403 57.826 58.200 0.047 0.000 0.935 347 S CB -1.228 62.003 63.200 0.051 0.000 0.769 347 S HN 0.388 nan 8.310 nan 0.000 0.536 348 F N 2.352 122.295 119.950 -0.012 0.000 2.495 348 F HA 0.502 5.137 4.527 0.180 0.000 0.365 348 F C -0.448 175.360 175.800 0.013 0.000 1.090 348 F CA -0.611 57.395 58.000 0.010 0.000 1.235 348 F CB 0.909 39.923 39.000 0.022 0.000 1.119 348 F HN -0.083 nan 8.300 nan 0.000 0.562 349 V N 8.481 127.963 119.914 -0.720 0.000 2.447 349 V HA 0.302 4.530 4.120 0.180 0.000 0.292 349 V C -2.028 173.467 176.094 -0.998 0.000 1.021 349 V CA -1.610 60.303 62.300 -0.645 0.000 0.850 349 V CB 1.464 33.121 31.823 -0.276 0.000 1.005 349 V HN 0.701 nan 8.190 nan 0.000 0.426 350 P HA 0.219 nan 4.420 nan 0.000 0.269 350 P C -2.498 174.661 177.300 -0.236 0.000 1.209 350 P CA -0.940 61.806 63.100 -0.590 0.000 0.776 350 P CB -0.098 31.510 31.700 -0.154 0.000 0.876 351 P HA 0.142 nan 4.420 nan 0.000 0.269 351 P C -1.879 175.406 177.300 -0.024 0.000 1.209 351 P CA -0.734 62.349 63.100 -0.028 0.000 0.776 351 P CB -0.646 31.077 31.700 0.039 0.000 0.876 352 P HA 0.227 nan 4.420 nan 0.000 0.339 352 P C -0.690 176.609 177.300 -0.003 0.000 1.376 352 P CA -0.281 62.807 63.100 -0.019 0.000 0.797 352 P CB 0.472 32.158 31.700 -0.023 0.000 1.872 353 L N 0.000 121.221 121.223 -0.004 0.000 2.949 353 L HA 0.000 4.448 4.340 0.180 0.000 0.249 353 L CA 0.000 54.842 54.840 0.003 0.000 0.813 353 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502