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 2bak_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVXXXKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGXXXX XXXXXXXXVA 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 0.000 176.369 176.300 0.115 0.000 0.893 5 R CA 0.000 56.170 56.100 0.116 0.000 0.921 5 R CB 0.000 30.367 30.300 0.111 0.000 0.687 6 P HA 0.381 nan 4.420 nan 0.000 0.276 6 P C -0.726 176.610 177.300 0.060 0.000 1.261 6 P CA -0.333 62.763 63.100 -0.005 0.000 0.800 6 P CB 0.683 32.286 31.700 -0.162 0.000 1.066 7 T N 1.109 115.665 114.554 0.003 0.000 2.814 7 T HA 0.293 4.840 4.350 0.328 0.000 0.297 7 T C -0.081 174.633 174.700 0.023 0.000 0.956 7 T CA 0.254 62.406 62.100 0.087 0.000 1.123 7 T CB -0.328 68.572 68.868 0.053 0.000 0.902 7 T HN 0.136 nan 8.240 nan 0.000 0.528 8 F N 2.813 122.779 119.950 0.027 0.000 2.425 8 F HA 0.536 5.259 4.527 0.327 0.000 0.331 8 F C 0.087 175.955 175.800 0.113 0.000 1.085 8 F CA -1.219 56.788 58.000 0.010 0.000 1.028 8 F CB 1.024 40.003 39.000 -0.035 0.000 1.177 8 F HN 0.570 nan 8.300 nan 0.000 0.487 9 Y N -0.101 120.288 120.300 0.147 0.000 2.485 9 Y HA 0.811 5.558 4.550 0.329 0.000 0.345 9 Y C -0.660 175.331 175.900 0.153 0.000 0.998 9 Y CA -1.774 56.399 58.100 0.121 0.000 1.059 9 Y CB 1.047 39.546 38.460 0.064 0.000 1.234 9 Y HN 0.526 nan 8.280 nan 0.000 0.461 10 R N 2.054 122.658 120.500 0.172 0.000 2.608 10 R HA 0.614 5.151 4.340 0.328 0.000 0.255 10 R C -1.079 175.333 176.300 0.186 0.000 1.086 10 R CA -1.020 55.152 56.100 0.121 0.000 1.125 10 R CB 1.345 31.725 30.300 0.133 0.000 1.193 10 R HN 0.908 nan 8.270 nan 0.000 0.553 11 Q N 0.478 120.384 119.800 0.178 0.000 2.889 11 Q HA 0.066 4.603 4.340 0.328 0.000 0.262 11 Q C -2.015 174.112 176.000 0.211 0.000 0.966 11 Q CA -0.577 55.343 55.803 0.195 0.000 0.858 11 Q CB 1.664 30.536 28.738 0.225 0.000 1.845 11 Q HN 0.694 nan 8.270 nan 0.000 0.464 12 E N 2.998 123.302 120.200 0.175 0.000 2.187 12 E HA 0.644 5.191 4.350 0.328 0.000 0.268 12 E C -1.526 175.167 176.600 0.156 0.000 0.896 12 E CA -0.728 55.785 56.400 0.188 0.000 0.766 12 E CB 1.179 30.961 29.700 0.138 0.000 1.142 12 E HN 0.483 nan 8.360 nan 0.000 0.408 13 L N 1.455 122.800 121.223 0.203 0.000 2.556 13 L HA 0.501 5.038 4.340 0.328 0.000 0.257 13 L C 0.049 177.031 176.870 0.187 0.000 0.955 13 L CA -0.795 54.125 54.840 0.132 0.000 0.850 13 L CB 1.233 43.307 42.059 0.024 0.000 1.398 13 L HN 0.855 nan 8.230 nan 0.000 0.412 14 N N 1.263 120.037 118.700 0.123 0.000 2.708 14 N HA -0.312 4.625 4.740 0.328 0.000 0.251 14 N C 0.090 175.669 175.510 0.115 0.000 1.123 14 N CA 1.241 54.363 53.050 0.120 0.000 0.739 14 N CB -0.381 38.199 38.487 0.156 0.000 1.113 14 N HN 0.958 nan 8.380 nan 0.000 0.561 15 K N -0.665 119.800 120.400 0.108 0.000 3.181 15 K HA -0.203 4.314 4.320 0.328 0.000 0.269 15 K C -1.507 175.150 176.600 0.095 0.000 1.097 15 K CA 1.385 57.724 56.287 0.087 0.000 0.783 15 K CB -1.637 30.899 32.500 0.059 0.000 1.267 15 K HN 0.405 nan 8.250 nan 0.000 0.484 16 T N 0.637 115.279 114.554 0.146 0.000 3.291 16 T HA 0.345 4.892 4.350 0.328 0.000 0.344 16 T C -0.565 174.244 174.700 0.180 0.000 1.293 16 T CA -0.951 61.217 62.100 0.112 0.000 1.108 16 T CB 0.662 69.554 68.868 0.040 0.000 1.231 16 T HN 0.182 nan 8.240 nan 0.000 0.474 17 I N 4.287 124.916 120.570 0.098 0.000 2.662 17 I HA 0.120 4.487 4.170 0.328 0.000 0.285 17 I C -0.274 175.924 176.117 0.135 0.000 1.161 17 I CA 0.316 61.700 61.300 0.139 0.000 1.415 17 I CB -0.137 37.914 38.000 0.084 0.000 1.385 17 I HN 0.669 nan 8.210 nan 0.000 0.552 18 W N 5.882 127.259 121.300 0.128 0.000 2.417 18 W HA 0.423 5.279 4.660 0.327 0.000 0.315 18 W C 0.368 176.923 176.519 0.059 0.000 1.045 18 W CA -0.571 56.878 57.345 0.172 0.000 1.221 18 W CB 0.953 30.491 29.460 0.130 0.000 1.309 18 W HN 0.422 nan 8.180 nan 0.000 0.453 19 E N 3.476 123.815 120.200 0.232 0.000 2.207 19 E HA 0.479 5.026 4.350 0.328 0.000 0.250 19 E C -1.203 175.428 176.600 0.051 0.000 0.890 19 E CA -0.539 55.926 56.400 0.108 0.000 0.749 19 E CB 0.924 30.714 29.700 0.149 0.000 1.193 19 E HN 0.340 nan 8.360 nan 0.000 0.423 20 V N 1.378 121.194 119.914 -0.163 0.000 2.962 20 V HA 0.730 5.047 4.120 0.328 0.000 0.313 20 V C -2.764 172.910 176.094 -0.699 0.000 1.099 20 V CA -2.890 59.138 62.300 -0.453 0.000 0.971 20 V CB 1.554 33.202 31.823 -0.290 0.000 1.028 20 V HN 0.475 nan 8.190 nan 0.000 0.430 21 P HA 0.175 nan 4.420 nan 0.000 0.268 21 P C 0.600 177.740 177.300 -0.266 0.000 1.208 21 P CA 0.156 62.715 63.100 -0.902 0.000 0.777 21 P CB 0.471 31.614 31.700 -0.928 0.000 0.875 22 E N 1.922 122.060 120.200 -0.103 0.000 2.204 22 E HA -0.233 4.314 4.350 0.328 0.000 0.194 22 E C 1.904 178.471 176.600 -0.055 0.000 0.989 22 E CA 0.648 57.095 56.400 0.079 0.000 0.824 22 E CB -0.170 29.522 29.700 -0.013 0.000 0.756 22 E HN 0.436 nan 8.360 nan 0.000 0.477 23 R N 0.780 121.137 120.500 -0.237 0.000 2.190 23 R HA -0.207 4.330 4.340 0.328 0.000 0.255 23 R C 0.091 176.135 176.300 -0.428 0.000 1.143 23 R CA 1.468 57.320 56.100 -0.413 0.000 0.965 23 R CB -0.277 29.616 30.300 -0.679 0.000 0.889 23 R HN 0.065 nan 8.270 nan 0.000 0.448 24 Y N 1.253 121.530 120.300 -0.039 0.000 2.383 24 Y HA 0.311 5.057 4.550 0.327 0.000 0.344 24 Y C 0.183 176.174 175.900 0.150 0.000 0.986 24 Y CA -0.564 57.550 58.100 0.024 0.000 1.175 24 Y CB 1.219 39.679 38.460 -0.000 0.000 1.152 24 Y HN 0.092 nan 8.280 nan 0.000 0.511 25 Q N 1.537 121.504 119.800 0.279 0.000 2.445 25 Q HA 0.336 4.873 4.340 0.328 0.000 0.281 25 Q C -0.444 175.686 176.000 0.217 0.000 1.101 25 Q CA -1.068 54.875 55.803 0.233 0.000 0.833 25 Q CB 1.595 30.434 28.738 0.170 0.000 1.416 25 Q HN 0.707 nan 8.270 nan 0.000 0.451 26 N N 0.696 119.478 118.700 0.137 0.000 2.629 26 N HA -0.211 4.726 4.740 0.328 0.000 0.278 26 N C -1.060 174.488 175.510 0.065 0.000 1.102 26 N CA 0.386 53.485 53.050 0.081 0.000 0.759 26 N CB -0.995 37.524 38.487 0.054 0.000 0.911 26 N HN 0.295 nan 8.380 nan 0.000 0.553 27 L N 1.169 122.410 121.223 0.031 0.000 2.349 27 L HA 0.321 4.858 4.340 0.328 0.000 0.275 27 L C 0.552 177.355 176.870 -0.111 0.000 1.115 27 L CA 0.214 55.009 54.840 -0.076 0.000 0.820 27 L CB 1.438 43.388 42.059 -0.181 0.000 1.135 27 L HN 0.393 nan 8.230 nan 0.000 0.445 28 S N 2.839 118.461 115.700 -0.130 0.000 2.736 28 S HA 0.610 5.278 4.470 0.328 0.000 0.285 28 S C -2.781 171.749 174.600 -0.117 0.000 1.163 28 S CA -1.562 56.576 58.200 -0.104 0.000 1.025 28 S CB 1.384 64.555 63.200 -0.048 0.000 1.030 28 S HN 0.256 nan 8.310 nan 0.000 0.486 29 P HA 0.085 nan 4.420 nan 0.000 0.265 29 P C 0.741 178.021 177.300 -0.034 0.000 1.187 29 P CA -0.258 62.799 63.100 -0.072 0.000 0.766 29 P CB 0.447 32.131 31.700 -0.027 0.000 0.820 30 V N -0.347 119.560 119.914 -0.012 0.000 3.337 30 V HA 0.681 4.998 4.120 0.328 0.000 0.307 30 V C 0.335 176.421 176.094 -0.013 0.000 1.505 30 V CA 0.304 62.596 62.300 -0.014 0.000 1.072 30 V CB -0.062 31.752 31.823 -0.015 0.000 0.929 30 V HN 0.791 nan 8.190 nan 0.000 0.455 31 G N 0.497 109.305 108.800 0.013 0.000 2.312 31 G HA2 0.474 4.631 3.960 0.328 0.000 0.322 31 G HA3 0.474 4.631 3.960 0.328 0.000 0.322 31 G C -0.772 174.156 174.900 0.047 0.000 1.645 31 G CA -0.003 45.103 45.100 0.010 0.000 0.919 31 G HN 1.353 nan 8.290 nan 0.000 0.699 32 S N 0.087 115.813 115.700 0.043 0.000 2.569 32 S HA 1.005 5.672 4.470 0.328 0.000 0.280 32 S C 0.226 174.848 174.600 0.036 0.000 1.111 32 S CA 0.080 58.314 58.200 0.058 0.000 0.887 32 S CB 2.387 65.633 63.200 0.077 0.000 1.095 32 S HN 2.414 nan 8.310 nan 0.000 0.476 33 G N -0.063 108.760 108.800 0.038 0.000 2.706 33 G HA2 0.695 4.852 3.960 0.328 0.000 0.307 33 G HA3 0.695 4.852 3.960 0.328 0.000 0.307 33 G C -1.120 173.810 174.900 0.049 0.000 1.307 33 G CA -0.396 44.726 45.100 0.036 0.000 0.790 33 G HN 1.343 nan 8.290 nan 0.000 0.503 34 A N -0.871 121.991 122.820 0.070 0.000 2.457 34 A HA 0.661 5.178 4.320 0.328 0.000 0.298 34 A C -0.153 177.556 177.584 0.210 0.000 1.288 34 A CA 0.470 52.557 52.037 0.084 0.000 0.956 34 A CB -0.717 18.334 19.000 0.085 0.000 1.135 34 A HN 1.443 nan 8.150 nan 0.000 0.535 35 Y N 0.326 120.548 120.300 -0.130 0.000 3.511 35 Y HA 0.092 4.837 4.550 0.325 0.000 0.377 35 Y C 0.692 176.476 175.900 -0.193 0.000 1.321 35 Y CA 0.764 58.754 58.100 -0.184 0.000 1.252 35 Y CB -0.792 37.589 38.460 -0.132 0.000 0.700 35 Y HN 1.563 nan 8.280 nan 0.000 0.336 36 G N 0.494 109.294 108.800 -0.000 0.000 2.358 36 G HA2 0.443 4.600 3.960 0.328 0.000 0.303 36 G HA3 0.443 4.600 3.960 0.328 0.000 0.303 36 G C -1.282 173.611 174.900 -0.011 0.000 1.537 36 G CA -0.366 44.691 45.100 -0.072 0.000 0.928 36 G HN 0.592 nan 8.290 nan 0.000 0.656 37 S N -1.108 114.581 115.700 -0.018 0.000 2.608 37 S HA 0.848 5.515 4.470 0.328 0.000 0.291 37 S C -0.345 174.432 174.600 0.296 0.000 1.146 37 S CA -0.917 57.371 58.200 0.147 0.000 1.043 37 S CB 2.252 65.599 63.200 0.245 0.000 1.037 37 S HN 1.214 nan 8.310 nan 0.000 0.520 38 V N 0.889 120.989 119.914 0.312 0.000 2.540 38 V HA 0.487 4.804 4.120 0.328 0.000 0.302 38 V C -0.538 175.659 176.094 0.172 0.000 1.035 38 V CA -0.625 61.849 62.300 0.289 0.000 0.873 38 V CB 1.390 33.308 31.823 0.158 0.000 0.992 38 V HN 1.144 nan 8.190 nan 0.000 0.428 39 C N 3.657 122.990 119.300 0.055 0.000 2.455 39 C HA 0.828 5.486 4.460 0.328 0.000 0.320 39 C C 0.825 175.770 174.990 -0.075 0.000 1.226 39 C CA -0.782 58.124 59.018 -0.187 0.000 1.569 39 C CB 1.199 28.545 27.740 -0.656 0.000 2.200 39 C HN 1.035 nan 8.230 nan 0.000 0.491 40 A N 2.483 125.272 122.820 -0.052 0.000 2.425 40 A HA 0.753 5.270 4.320 0.328 0.000 0.242 40 A C 0.094 177.677 177.584 -0.002 0.000 1.077 40 A CA 0.359 52.394 52.037 -0.004 0.000 0.781 40 A CB 0.237 19.246 19.000 0.015 0.000 1.020 40 A HN 1.691 nan 8.150 nan 0.000 0.494 41 A N 0.413 123.269 122.820 0.061 0.000 2.612 41 A HA 0.591 5.108 4.320 0.328 0.000 0.293 41 A C -1.185 176.528 177.584 0.216 0.000 1.075 41 A CA -0.517 51.594 52.037 0.124 0.000 0.680 41 A CB 0.587 19.655 19.000 0.113 0.000 1.279 41 A HN 1.330 nan 8.150 nan 0.000 0.411 42 F N 1.494 121.499 119.950 0.092 0.000 2.404 42 F HA 0.520 5.245 4.527 0.331 0.000 0.345 42 F C -0.051 175.824 175.800 0.125 0.000 1.110 42 F CA -0.351 57.702 58.000 0.088 0.000 1.130 42 F CB 1.108 40.136 39.000 0.047 0.000 1.129 42 F HN 0.532 nan 8.300 nan 0.000 0.500 43 D N 3.802 123.866 120.400 -0.561 0.000 2.428 43 D HA 0.103 4.940 4.640 0.328 0.000 0.221 43 D C 1.078 176.971 176.300 -0.678 0.000 1.123 43 D CA -0.070 53.678 54.000 -0.420 0.000 0.869 43 D CB 1.024 41.703 40.800 -0.202 0.000 1.032 43 D HN 0.661 nan 8.370 nan 0.000 0.506 44 T N 0.706 115.009 114.554 -0.418 0.000 3.098 44 T HA -0.092 4.455 4.350 0.328 0.000 0.266 44 T C 1.479 176.057 174.700 -0.203 0.000 1.145 44 T CA 0.680 62.639 62.100 -0.235 0.000 1.092 44 T CB 0.108 68.944 68.868 -0.053 0.000 0.908 44 T HN 0.293 nan 8.240 nan 0.000 0.526 45 K N 1.141 121.391 120.400 -0.250 0.000 2.262 45 K HA 0.022 4.540 4.320 0.328 0.000 0.200 45 K C 1.854 178.373 176.600 -0.134 0.000 1.049 45 K CA 1.266 57.449 56.287 -0.172 0.000 0.979 45 K CB 0.230 32.623 32.500 -0.179 0.000 0.773 45 K HN 0.553 nan 8.250 nan 0.000 0.474 46 T N -4.311 110.142 114.554 -0.170 0.000 3.043 46 T HA 0.205 4.753 4.350 0.328 0.000 0.272 46 T C 1.112 175.745 174.700 -0.113 0.000 0.990 46 T CA 0.358 62.393 62.100 -0.109 0.000 0.897 46 T CB 0.829 69.651 68.868 -0.076 0.000 1.111 46 T HN 0.228 nan 8.240 nan 0.000 0.529 47 G N 1.719 110.393 108.800 -0.211 0.000 2.200 47 G HA2 -0.252 3.905 3.960 0.328 0.000 0.268 47 G HA3 -0.252 3.905 3.960 0.328 0.000 0.268 47 G C 0.045 174.854 174.900 -0.153 0.000 0.986 47 G CA 0.810 45.818 45.100 -0.153 0.000 0.677 47 G HN 0.645 nan 8.290 nan 0.000 0.532 48 L N -1.083 120.008 121.223 -0.220 0.000 2.416 48 L HA 0.615 5.152 4.340 0.328 0.000 0.262 48 L C 0.977 177.799 176.870 -0.080 0.000 1.093 48 L CA -1.081 53.726 54.840 -0.054 0.000 0.801 48 L CB 1.288 43.362 42.059 0.024 0.000 1.191 48 L HN 0.149 nan 8.230 nan 0.000 0.459 49 R N 0.914 121.463 120.500 0.082 0.000 2.294 49 R HA 0.566 5.103 4.340 0.328 0.000 0.319 49 R C -0.942 175.415 176.300 0.096 0.000 0.984 49 R CA -0.393 55.787 56.100 0.133 0.000 0.861 49 R CB 1.287 31.694 30.300 0.179 0.000 1.104 49 R HN 0.483 nan 8.270 nan 0.000 0.451 50 V N 0.358 120.320 119.914 0.080 0.000 3.126 50 V HA 0.977 5.294 4.120 0.328 0.000 0.314 50 V C -0.990 175.132 176.094 0.045 0.000 1.138 50 V CA -1.045 61.282 62.300 0.046 0.000 1.034 50 V CB 1.948 33.785 31.823 0.023 0.000 1.075 50 V HN 0.813 nan 8.190 nan 0.000 0.442 51 A N 1.202 124.041 122.820 0.030 0.000 2.355 51 A HA 0.888 5.405 4.320 0.328 0.000 0.317 51 A C -0.919 176.678 177.584 0.020 0.000 1.094 51 A CA -0.667 51.394 52.037 0.040 0.000 0.764 51 A CB 1.766 20.814 19.000 0.079 0.000 1.230 51 A HN 1.436 nan 8.150 nan 0.000 0.448 52 V N 2.372 122.320 119.914 0.057 0.000 2.444 52 V HA 0.477 4.794 4.120 0.328 0.000 0.294 52 V C -0.078 176.186 176.094 0.282 0.000 1.022 52 V CA -0.625 61.747 62.300 0.121 0.000 0.850 52 V CB 1.568 33.483 31.823 0.153 0.000 0.992 52 V HN 0.918 nan 8.190 nan 0.000 0.426 53 K N 4.322 124.822 120.400 0.167 0.000 2.307 53 K HA 0.479 4.996 4.320 0.328 0.000 0.263 53 K C -0.401 176.137 176.600 -0.104 0.000 0.973 53 K CA -0.679 55.673 56.287 0.108 0.000 0.846 53 K CB 1.247 33.759 32.500 0.021 0.000 1.100 53 K HN 0.639 nan 8.250 nan 0.000 0.438 54 K N 6.428 126.638 120.400 -0.317 0.000 2.284 54 K HA 0.188 4.705 4.320 0.328 0.000 0.287 54 K C -0.455 175.806 176.600 -0.565 0.000 1.081 54 K CA -0.499 55.288 56.287 -0.832 0.000 0.910 54 K CB 0.456 32.160 32.500 -1.325 0.000 1.088 54 K HN 0.634 nan 8.250 nan 0.000 0.478 55 L N 2.833 123.733 121.223 -0.538 0.000 2.485 55 L HA 0.028 4.565 4.340 0.328 0.000 0.275 55 L C 0.514 177.138 176.870 -0.410 0.000 1.207 55 L CA -0.024 54.571 54.840 -0.408 0.000 0.855 55 L CB 1.094 42.908 42.059 -0.408 0.000 1.114 55 L HN 0.640 nan 8.230 nan 0.000 0.485 56 S N 2.923 118.424 115.700 -0.332 0.000 2.448 56 S HA 0.195 4.863 4.470 0.328 0.000 0.279 56 S C 0.041 174.469 174.600 -0.287 0.000 1.195 56 S CA -0.505 57.528 58.200 -0.278 0.000 1.051 56 S CB 0.110 63.187 63.200 -0.205 0.000 0.948 56 S HN 0.546 nan 8.310 nan 0.000 0.493 57 R N 2.435 122.797 120.500 -0.230 0.000 2.879 57 R HA -0.149 4.388 4.340 0.328 0.000 0.241 57 R C -2.056 174.118 176.300 -0.209 0.000 0.845 57 R CA 0.300 56.303 56.100 -0.163 0.000 0.599 57 R CB -1.253 29.021 30.300 -0.043 0.000 1.213 57 R HN 0.506 nan 8.270 nan 0.000 0.510 58 P HA -0.162 nan 4.420 nan 0.000 0.222 58 P C 0.169 176.965 177.300 -0.839 0.000 1.147 58 P CA 1.380 63.994 63.100 -0.810 0.000 0.790 58 P CB 0.160 31.126 31.700 -1.224 0.000 0.780 59 F N -0.673 119.229 119.950 -0.080 0.000 2.879 59 F HA 0.403 5.125 4.527 0.324 0.000 0.354 59 F C 2.051 177.814 175.800 -0.062 0.000 1.291 59 F CA -0.604 57.358 58.000 -0.063 0.000 1.238 59 F CB -0.450 38.484 39.000 -0.111 0.000 1.005 59 F HN -0.158 nan 8.300 nan 0.000 0.508 60 Q N 0.983 120.792 119.800 0.015 0.000 2.187 60 Q HA -0.000 4.537 4.340 0.328 0.000 0.199 60 Q C 0.700 176.623 176.000 -0.128 0.000 0.957 60 Q CA 1.130 56.882 55.803 -0.085 0.000 0.857 60 Q CB 0.463 29.082 28.738 -0.199 0.000 0.929 60 Q HN 0.502 nan 8.270 nan 0.000 0.453 61 S N -2.398 113.210 115.700 -0.152 0.000 2.720 61 S HA 0.329 4.996 4.470 0.328 0.000 0.287 61 S C 0.637 175.235 174.600 -0.002 0.000 1.168 61 S CA -0.806 57.327 58.200 -0.112 0.000 0.832 61 S CB 0.174 63.238 63.200 -0.228 0.000 1.166 61 S HN 0.185 nan 8.310 nan 0.000 0.493 62 I N 0.813 121.399 120.570 0.027 0.000 2.315 62 I HA -0.092 4.275 4.170 0.328 0.000 0.248 62 I C 1.775 177.895 176.117 0.005 0.000 1.117 62 I CA 0.828 62.185 61.300 0.095 0.000 1.404 62 I CB -0.198 37.882 38.000 0.135 0.000 1.071 62 I HN 0.574 nan 8.210 nan 0.000 0.419 63 I N 0.253 120.812 120.570 -0.018 0.000 2.142 63 I HA -0.311 4.056 4.170 0.328 0.000 0.240 63 I C 2.506 178.615 176.117 -0.015 0.000 1.078 63 I CA 1.917 63.200 61.300 -0.027 0.000 1.343 63 I CB -1.609 36.390 38.000 -0.002 0.000 1.046 63 I HN 0.361 nan 8.210 nan 0.000 0.405 64 H N 0.498 119.466 119.070 -0.171 0.000 2.319 64 H HA -0.155 4.598 4.556 0.329 0.000 0.299 64 H C 2.254 177.445 175.328 -0.228 0.000 1.092 64 H CA 1.272 57.179 56.048 -0.235 0.000 1.302 64 H CB 0.218 29.836 29.762 -0.239 0.000 1.373 64 H HN 0.350 nan 8.280 nan 0.000 0.497 65 A N 1.260 124.082 122.820 0.003 0.000 1.877 65 A HA -0.212 4.305 4.320 0.328 0.000 0.216 65 A C 2.248 179.721 177.584 -0.186 0.000 1.186 65 A CA 1.785 53.859 52.037 0.062 0.000 0.620 65 A CB -0.455 18.721 19.000 0.295 0.000 0.822 65 A HN 0.307 nan 8.150 nan 0.000 0.443 66 K N -0.278 119.783 120.400 -0.566 0.000 2.057 66 K HA -0.189 4.328 4.320 0.328 0.000 0.207 66 K C 2.376 178.758 176.600 -0.363 0.000 1.049 66 K CA 1.496 57.216 56.287 -0.946 0.000 0.931 66 K CB -0.211 31.658 32.500 -1.052 0.000 0.714 66 K HN 0.526 nan 8.250 nan 0.000 0.440 67 R N 0.050 120.415 120.500 -0.225 0.000 2.096 67 R HA -0.109 4.428 4.340 0.328 0.000 0.235 67 R C 1.670 177.895 176.300 -0.125 0.000 1.127 67 R CA 2.002 58.022 56.100 -0.133 0.000 0.968 67 R CB -0.517 29.693 30.300 -0.151 0.000 0.861 67 R HN 0.078 nan 8.270 nan 0.000 0.440 68 T N 0.280 114.742 114.554 -0.153 0.000 2.737 68 T HA -0.185 4.363 4.350 0.328 0.000 0.265 68 T C 1.348 176.034 174.700 -0.023 0.000 1.038 68 T CA 1.567 63.586 62.100 -0.134 0.000 1.144 68 T CB -0.448 68.283 68.868 -0.228 0.000 0.866 68 T HN 0.422 nan 8.240 nan 0.000 0.434 69 Y N 2.116 122.352 120.300 -0.107 0.000 2.200 69 Y HA -0.068 4.689 4.550 0.345 0.000 0.290 69 Y C 2.654 178.428 175.900 -0.210 0.000 1.137 69 Y CA 1.417 59.453 58.100 -0.107 0.000 1.163 69 Y CB -0.208 38.205 38.460 -0.078 0.000 0.988 69 Y HN -0.023 nan 8.280 nan 0.000 0.518 70 R N 0.576 120.961 120.500 -0.190 0.000 2.080 70 R HA -0.243 4.294 4.340 0.328 0.000 0.236 70 R C 2.350 178.609 176.300 -0.069 0.000 1.137 70 R CA 2.116 58.166 56.100 -0.085 0.000 0.943 70 R CB -0.530 29.866 30.300 0.159 0.000 0.846 70 R HN 0.552 nan 8.270 nan 0.000 0.431 71 E N 0.080 120.241 120.200 -0.066 0.000 2.077 71 E HA -0.219 4.328 4.350 0.328 0.000 0.193 71 E C 2.006 178.556 176.600 -0.085 0.000 0.989 71 E CA 1.256 57.618 56.400 -0.063 0.000 0.800 71 E CB -0.072 29.591 29.700 -0.061 0.000 0.746 71 E HN 0.289 nan 8.360 nan 0.000 0.452 72 L N 1.196 122.349 121.223 -0.117 0.000 2.056 72 L HA -0.124 4.413 4.340 0.328 0.000 0.207 72 L C 2.243 179.045 176.870 -0.114 0.000 1.078 72 L CA 1.588 56.363 54.840 -0.108 0.000 0.749 72 L CB -0.461 41.553 42.059 -0.075 0.000 0.901 72 L HN 0.010 nan 8.230 nan 0.000 0.433 73 R N -0.371 119.988 120.500 -0.237 0.000 2.080 73 R HA -0.150 4.388 4.340 0.328 0.000 0.236 73 R C 2.366 178.706 176.300 0.066 0.000 1.137 73 R CA 1.838 57.852 56.100 -0.143 0.000 0.943 73 R CB -1.236 28.849 30.300 -0.358 0.000 0.846 73 R HN 0.405 nan 8.270 nan 0.000 0.431 74 L N 0.741 121.987 121.223 0.037 0.000 2.012 74 L HA -0.188 4.349 4.340 0.328 0.000 0.210 74 L C 2.382 179.237 176.870 -0.024 0.000 1.073 74 L CA 1.365 56.179 54.840 -0.045 0.000 0.748 74 L CB -0.245 41.792 42.059 -0.037 0.000 0.891 74 L HN 0.140 nan 8.230 nan 0.000 0.431 75 L N -1.127 120.091 121.223 -0.007 0.000 2.156 75 L HA -0.193 4.345 4.340 0.328 0.000 0.208 75 L C 2.498 179.413 176.870 0.074 0.000 1.095 75 L CA 1.002 55.849 54.840 0.011 0.000 0.770 75 L CB -0.461 41.585 42.059 -0.023 0.000 0.914 75 L HN 0.193 nan 8.230 nan 0.000 0.439 76 K N -0.998 119.466 120.400 0.106 0.000 2.097 76 K HA -0.192 4.325 4.320 0.328 0.000 0.205 76 K C 2.130 178.851 176.600 0.202 0.000 1.050 76 K CA 0.998 57.404 56.287 0.197 0.000 0.938 76 K CB -0.184 32.443 32.500 0.211 0.000 0.718 76 K HN 0.361 nan 8.250 nan 0.000 0.442 77 H N -0.046 119.067 119.070 0.071 0.000 2.470 77 H HA 0.078 4.906 4.556 0.452 0.000 0.289 77 H C 0.163 175.540 175.328 0.083 0.000 1.033 77 H CA 0.403 56.488 56.048 0.060 0.000 1.331 77 H CB 0.370 30.110 29.762 -0.038 0.000 1.414 77 H HN 0.020 nan 8.280 nan 0.000 0.545 78 M N 2.248 121.918 119.600 0.117 0.000 2.156 78 M HA 0.135 4.812 4.480 0.328 0.000 0.345 78 M C -0.516 175.815 176.300 0.051 0.000 1.398 78 M CA 0.627 56.013 55.300 0.145 0.000 1.148 78 M CB 0.663 33.331 32.600 0.114 0.000 1.663 78 M HN 0.009 nan 8.290 nan 0.000 0.464 79 K N 3.578 123.983 120.400 0.008 0.000 2.646 79 K HA 0.383 4.900 4.320 0.328 0.000 0.210 79 K C -0.989 175.470 176.600 -0.235 0.000 1.020 79 K CA -0.399 55.847 56.287 -0.068 0.000 1.040 79 K CB 1.428 33.916 32.500 -0.019 0.000 1.253 79 K HN 0.616 nan 8.250 nan 0.000 0.532 80 H N 1.042 119.858 119.070 -0.423 0.000 3.112 80 H HA 0.066 4.818 4.556 0.326 0.000 0.347 80 H C -0.237 174.903 175.328 -0.313 0.000 1.188 80 H CA -0.281 55.444 56.048 -0.537 0.000 1.240 80 H CB 1.783 30.896 29.762 -1.083 0.000 1.920 80 H HN 0.395 nan 8.280 nan 0.000 0.535 81 E N 1.926 121.793 120.200 -0.554 0.000 2.265 81 E HA -0.100 4.447 4.350 0.328 0.000 0.196 81 E C 0.503 177.011 176.600 -0.153 0.000 0.996 81 E CA 1.396 57.611 56.400 -0.308 0.000 0.832 81 E CB 0.124 29.630 29.700 -0.323 0.000 0.756 81 E HN 0.517 nan 8.360 nan 0.000 0.491 82 N N -0.537 118.170 118.700 0.013 0.000 2.214 82 N HA 0.118 5.055 4.740 0.328 0.000 0.214 82 N C -1.195 174.315 175.510 -0.000 0.000 1.132 82 N CA -0.135 52.923 53.050 0.012 0.000 0.856 82 N CB 1.308 39.795 38.487 -0.000 0.000 1.020 82 N HN -0.138 nan 8.380 nan 0.000 0.509 83 V N 1.209 121.127 119.914 0.007 0.000 2.656 83 V HA 0.310 4.627 4.120 0.328 0.000 0.307 83 V C 0.116 176.189 176.094 -0.034 0.000 1.051 83 V CA -1.182 61.094 62.300 -0.039 0.000 0.893 83 V CB 2.459 34.243 31.823 -0.065 0.000 0.999 83 V HN 0.140 nan 8.190 nan 0.000 0.426 84 I N 3.203 123.752 120.570 -0.035 0.000 2.845 84 I HA 0.386 4.753 4.170 0.328 0.000 0.296 84 I C 0.803 176.924 176.117 0.007 0.000 1.216 84 I CA 1.107 62.397 61.300 -0.018 0.000 1.438 84 I CB 0.492 38.461 38.000 -0.052 0.000 1.342 84 I HN 0.806 nan 8.210 nan 0.000 0.577 85 G N 6.659 115.487 108.800 0.046 0.000 2.574 85 G HA2 0.544 4.702 3.960 0.328 0.000 0.299 85 G HA3 0.544 4.702 3.960 0.328 0.000 0.299 85 G C -1.789 173.159 174.900 0.080 0.000 1.298 85 G CA -0.792 44.347 45.100 0.065 0.000 0.952 85 G HN 0.546 nan 8.290 nan 0.000 0.477 86 L N 1.569 122.849 121.223 0.095 0.000 2.255 86 L HA 0.437 4.974 4.340 0.328 0.000 0.289 86 L C 1.042 178.007 176.870 0.158 0.000 1.046 86 L CA -0.485 54.400 54.840 0.074 0.000 0.816 86 L CB 0.835 42.923 42.059 0.049 0.000 1.197 86 L HN 0.553 nan 8.230 nan 0.000 0.427 87 L N 2.575 123.845 121.223 0.078 0.000 2.109 87 L HA 0.147 4.684 4.340 0.328 0.000 0.207 87 L C 0.009 177.021 176.870 0.237 0.000 1.086 87 L CA 0.747 55.658 54.840 0.117 0.000 0.760 87 L CB -0.057 41.986 42.059 -0.026 0.000 0.910 87 L HN 0.693 nan 8.230 nan 0.000 0.437 88 D N -2.185 118.230 120.400 0.025 0.000 2.720 88 D HA 0.298 5.135 4.640 0.328 0.000 0.239 88 D C -1.669 174.422 176.300 -0.348 0.000 1.218 88 D CA -0.230 53.717 54.000 -0.089 0.000 0.748 88 D CB 2.159 43.117 40.800 0.264 0.000 1.387 88 D HN -0.267 nan 8.370 nan 0.000 0.438 89 V N 3.399 123.022 119.914 -0.485 0.000 2.686 89 V HA 0.906 5.223 4.120 0.328 0.000 0.306 89 V C -1.602 174.495 176.094 0.007 0.000 1.065 89 V CA -0.472 61.639 62.300 -0.316 0.000 0.894 89 V CB 1.083 32.648 31.823 -0.429 0.000 1.004 89 V HN 0.527 nan 8.190 nan 0.000 0.424 90 F N 2.831 122.836 119.950 0.092 0.000 2.626 90 F HA 0.912 5.636 4.527 0.329 0.000 0.311 90 F C -0.662 175.335 175.800 0.328 0.000 1.088 90 F CA -0.690 57.426 58.000 0.194 0.000 0.949 90 F CB 1.817 40.937 39.000 0.200 0.000 1.322 90 F HN 0.546 nan 8.300 nan 0.000 0.461 91 T N 1.433 116.357 114.554 0.618 0.000 2.893 91 T HA 0.529 5.076 4.350 0.328 0.000 0.293 91 T C -2.388 172.578 174.700 0.444 0.000 1.027 91 T CA -1.932 60.522 62.100 0.590 0.000 0.988 91 T CB 1.963 71.169 68.868 0.564 0.000 1.043 91 T HN 0.610 nan 8.240 nan 0.000 0.461 92 P HA 0.266 nan 4.420 nan 0.000 0.249 92 P C 0.142 177.334 177.300 -0.181 0.000 1.229 92 P CA -0.121 62.754 63.100 -0.375 0.000 0.788 92 P CB -0.128 31.414 31.700 -0.263 0.000 1.072 93 A N 1.040 123.914 122.820 0.091 0.000 2.450 93 A HA 0.156 4.673 4.320 0.328 0.000 0.255 93 A C 1.428 179.062 177.584 0.082 0.000 1.096 93 A CA -0.317 51.790 52.037 0.116 0.000 0.778 93 A CB 0.145 19.313 19.000 0.280 0.000 1.031 93 A HN 0.039 nan 8.150 nan 0.000 0.494 94 R N 1.350 121.870 120.500 0.032 0.000 2.153 94 R HA 0.017 4.554 4.340 0.328 0.000 0.218 94 R C 0.717 177.066 176.300 0.082 0.000 1.072 94 R CA 1.249 57.376 56.100 0.046 0.000 0.990 94 R CB -0.124 30.184 30.300 0.013 0.000 0.889 94 R HN 0.821 nan 8.270 nan 0.000 0.452 95 S N -0.852 114.868 115.700 0.033 0.000 2.667 95 S HA 0.200 4.867 4.470 0.328 0.000 0.292 95 S C 0.509 174.926 174.600 -0.304 0.000 1.126 95 S CA -0.932 57.245 58.200 -0.039 0.000 0.881 95 S CB 1.744 64.923 63.200 -0.036 0.000 1.132 95 S HN 0.022 nan 8.310 nan 0.000 0.492 96 L N 1.213 122.124 121.223 -0.520 0.000 2.141 96 L HA 0.108 4.645 4.340 0.328 0.000 0.209 96 L C 2.281 178.977 176.870 -0.290 0.000 1.094 96 L CA 1.896 56.291 54.840 -0.742 0.000 0.763 96 L CB -1.130 40.627 42.059 -0.505 0.000 0.908 96 L HN 0.906 nan 8.230 nan 0.000 0.437 97 E N -0.016 120.081 120.200 -0.172 0.000 2.038 97 E HA -0.269 4.278 4.350 0.328 0.000 0.195 97 E C 1.708 178.266 176.600 -0.070 0.000 1.000 97 E CA 1.629 57.970 56.400 -0.099 0.000 0.803 97 E CB -0.210 29.451 29.700 -0.066 0.000 0.750 97 E HN 0.772 nan 8.360 nan 0.000 0.448 98 E N 0.582 120.754 120.200 -0.046 0.000 2.489 98 E HA -0.070 4.477 4.350 0.328 0.000 0.193 98 E C 0.086 176.720 176.600 0.056 0.000 1.057 98 E CA -0.315 56.082 56.400 -0.005 0.000 0.866 98 E CB -0.167 29.534 29.700 0.002 0.000 0.916 98 E HN 0.043 nan 8.360 nan 0.000 0.500 99 F N 2.584 122.436 119.950 -0.163 0.000 2.490 99 F HA 0.165 4.888 4.527 0.326 0.000 0.357 99 F C 0.345 176.116 175.800 -0.049 0.000 1.166 99 F CA -0.421 57.504 58.000 -0.126 0.000 1.116 99 F CB 0.289 39.092 39.000 -0.328 0.000 1.171 99 F HN -0.093 nan 8.300 nan 0.000 0.576 100 N N 2.961 121.586 118.700 -0.126 0.000 2.113 100 N HA 0.037 4.974 4.740 0.328 0.000 0.223 100 N C -1.128 174.349 175.510 -0.054 0.000 1.310 100 N CA 0.111 53.103 53.050 -0.096 0.000 0.896 100 N CB 0.611 39.085 38.487 -0.023 0.000 1.097 100 N HN 0.491 nan 8.380 nan 0.000 0.507 101 D N 0.341 120.732 120.400 -0.015 0.000 2.780 101 D HA 0.392 5.229 4.640 0.328 0.000 0.242 101 D C -0.657 175.689 176.300 0.078 0.000 1.135 101 D CA -0.263 53.712 54.000 -0.041 0.000 0.859 101 D CB 3.329 44.153 40.800 0.040 0.000 1.530 101 D HN -0.321 nan 8.370 nan 0.000 0.493 102 V N 2.327 122.139 119.914 -0.169 0.000 2.656 102 V HA 0.446 4.763 4.120 0.328 0.000 0.307 102 V C -1.234 174.610 176.094 -0.416 0.000 1.051 102 V CA -0.686 61.565 62.300 -0.083 0.000 0.893 102 V CB 1.581 33.354 31.823 -0.083 0.000 0.999 102 V HN 0.421 nan 8.190 nan 0.000 0.426 103 Y N 4.254 124.320 120.300 -0.389 0.000 2.391 103 Y HA 0.703 5.449 4.550 0.327 0.000 0.341 103 Y C -0.247 175.301 175.900 -0.588 0.000 0.965 103 Y CA -0.712 57.015 58.100 -0.622 0.000 1.067 103 Y CB 1.905 39.599 38.460 -1.278 0.000 1.199 103 Y HN 0.406 nan 8.280 nan 0.000 0.450 104 L N 4.179 125.257 121.223 -0.242 0.000 2.329 104 L HA 0.801 5.338 4.340 0.328 0.000 0.279 104 L C -0.969 175.817 176.870 -0.141 0.000 1.014 104 L CA -1.202 53.519 54.840 -0.198 0.000 0.814 104 L CB 1.728 43.697 42.059 -0.148 0.000 1.257 104 L HN 0.296 nan 8.230 nan 0.000 0.424 105 V N 1.101 120.935 119.914 -0.133 0.000 2.540 105 V HA 0.714 5.032 4.120 0.328 0.000 0.302 105 V C 0.113 176.169 176.094 -0.062 0.000 1.035 105 V CA -0.399 61.844 62.300 -0.095 0.000 0.873 105 V CB 1.819 33.583 31.823 -0.099 0.000 0.992 105 V HN 0.952 nan 8.190 nan 0.000 0.428 106 T N -0.010 114.518 114.554 -0.044 0.000 2.838 106 T HA 0.495 5.042 4.350 0.328 0.000 0.292 106 T C -0.441 174.236 174.700 -0.039 0.000 1.113 106 T CA -0.812 61.269 62.100 -0.031 0.000 1.008 106 T CB 1.482 70.361 68.868 0.019 0.000 1.259 106 T HN 0.575 nan 8.240 nan 0.000 0.520 107 H N 0.502 119.596 119.070 0.039 0.000 2.972 107 H HA 0.161 4.913 4.556 0.326 0.000 0.343 107 H C -0.096 175.263 175.328 0.053 0.000 1.054 107 H CA -0.148 55.926 56.048 0.043 0.000 1.412 107 H CB 0.746 30.528 29.762 0.032 0.000 1.385 107 H HN 0.438 nan 8.280 nan 0.000 0.600 108 L N 5.091 126.416 121.223 0.170 0.000 2.385 108 L HA 0.071 4.608 4.340 0.328 0.000 0.281 108 L C -0.272 176.676 176.870 0.130 0.000 1.106 108 L CA -0.169 54.749 54.840 0.130 0.000 0.856 108 L CB 0.083 42.206 42.059 0.106 0.000 1.186 108 L HN 0.421 nan 8.230 nan 0.000 0.453 109 M N 3.869 123.552 119.600 0.139 0.000 2.250 109 M HA 0.308 4.985 4.480 0.328 0.000 0.344 109 M C 1.093 177.449 176.300 0.095 0.000 1.150 109 M CA 0.139 55.517 55.300 0.130 0.000 1.147 109 M CB 0.527 33.245 32.600 0.197 0.000 1.498 109 M HN 0.691 nan 8.290 nan 0.000 0.461 110 G N 1.495 110.338 108.800 0.071 0.000 2.542 110 G HA2 0.479 4.636 3.960 0.328 0.000 0.211 110 G HA3 0.479 4.636 3.960 0.328 0.000 0.211 110 G C -0.357 174.556 174.900 0.023 0.000 1.702 110 G CA 0.274 45.400 45.100 0.043 0.000 0.935 110 G HN 0.809 nan 8.290 nan 0.000 0.509 111 A N 0.575 123.410 122.820 0.025 0.000 2.324 111 A HA 0.610 5.127 4.320 0.328 0.000 0.330 111 A C -0.457 177.142 177.584 0.025 0.000 1.165 111 A CA -0.286 51.756 52.037 0.009 0.000 0.813 111 A CB 1.002 20.009 19.000 0.013 0.000 1.197 111 A HN 0.591 nan 8.150 nan 0.000 0.484 112 D N 0.960 121.365 120.400 0.009 0.000 2.411 112 D HA 0.157 4.994 4.640 0.328 0.000 0.251 112 D C 0.971 177.287 176.300 0.027 0.000 1.201 112 D CA -0.661 53.362 54.000 0.040 0.000 0.996 112 D CB 0.375 41.197 40.800 0.036 0.000 1.101 112 D HN 0.266 nan 8.370 nan 0.000 0.504 113 L N -0.252 120.986 121.223 0.025 0.000 2.131 113 L HA -0.190 4.347 4.340 0.328 0.000 0.210 113 L C 1.816 178.700 176.870 0.023 0.000 1.092 113 L CA 1.213 56.064 54.840 0.018 0.000 0.759 113 L CB -0.530 41.528 42.059 -0.003 0.000 0.903 113 L HN 0.459 nan 8.230 nan 0.000 0.435 114 N N 0.733 119.444 118.700 0.018 0.000 2.036 114 N HA -0.220 4.717 4.740 0.328 0.000 0.195 114 N C 1.443 176.973 175.510 0.032 0.000 1.037 114 N CA 1.755 54.824 53.050 0.032 0.000 0.855 114 N CB -0.288 38.214 38.487 0.025 0.000 1.033 114 N HN 0.313 nan 8.380 nan 0.000 0.423 115 N N 0.619 119.330 118.700 0.017 0.000 2.309 115 N HA -0.089 4.848 4.740 0.328 0.000 0.182 115 N C 1.581 177.104 175.510 0.022 0.000 1.018 115 N CA 0.714 53.773 53.050 0.014 0.000 0.876 115 N CB -0.363 38.125 38.487 0.001 0.000 0.972 115 N HN 0.624 nan 8.380 nan 0.000 0.434 116 I N -1.634 118.953 120.570 0.028 0.000 3.684 116 I HA 0.130 4.497 4.170 0.328 0.000 0.304 116 I C 0.742 176.878 176.117 0.032 0.000 1.278 116 I CA -0.273 61.047 61.300 0.033 0.000 1.272 116 I CB -0.108 37.919 38.000 0.046 0.000 1.029 116 I HN -0.158 nan 8.210 nan 0.000 0.458 122 L N -2.359 118.874 121.223 0.016 0.000 2.612 122 L HA 0.506 5.043 4.340 0.328 0.000 0.256 122 L C -0.393 176.495 176.870 0.030 0.000 0.949 122 L CA -1.064 53.773 54.840 -0.004 0.000 0.867 122 L CB 1.686 43.748 42.059 0.006 0.000 1.417 122 L HN 0.542 nan 8.230 nan 0.000 0.414 123 T N 0.073 114.628 114.554 0.001 0.000 2.870 123 T HA -0.140 4.408 4.350 0.328 0.000 0.311 123 T C 0.802 175.586 174.700 0.140 0.000 1.052 123 T CA 1.210 63.349 62.100 0.064 0.000 1.131 123 T CB 0.405 69.318 68.868 0.075 0.000 1.082 123 T HN 0.957 nan 8.240 nan 0.000 0.511 124 D N 0.512 120.993 120.400 0.135 0.000 2.144 124 D HA -0.124 4.713 4.640 0.328 0.000 0.199 124 D C 1.771 178.182 176.300 0.184 0.000 0.984 124 D CA 1.237 55.340 54.000 0.172 0.000 0.834 124 D CB -0.036 40.857 40.800 0.155 0.000 0.955 124 D HN 0.694 nan 8.370 nan 0.000 0.465 125 D N -1.276 119.229 120.400 0.176 0.000 2.117 125 D HA -0.194 4.644 4.640 0.328 0.000 0.197 125 D C 1.668 178.108 176.300 0.234 0.000 0.987 125 D CA 1.314 55.425 54.000 0.187 0.000 0.829 125 D CB -0.132 40.769 40.800 0.167 0.000 0.961 125 D HN 0.305 nan 8.370 nan 0.000 0.460 126 H N -0.886 118.266 119.070 0.137 0.000 2.353 126 H HA -0.023 4.731 4.556 0.329 0.000 0.300 126 H C 2.218 177.643 175.328 0.161 0.000 1.090 126 H CA 1.482 57.624 56.048 0.156 0.000 1.327 126 H CB -0.309 29.524 29.762 0.119 0.000 1.383 126 H HN 0.036 nan 8.280 nan 0.000 0.508 127 V N 0.517 120.593 119.914 0.270 0.000 2.295 127 V HA -0.304 4.013 4.120 0.328 0.000 0.246 127 V C 2.244 178.500 176.094 0.270 0.000 1.049 127 V CA 1.916 64.362 62.300 0.244 0.000 1.024 127 V CB -0.570 31.407 31.823 0.255 0.000 0.648 127 V HN 0.462 nan 8.190 nan 0.000 0.447 128 Q N -1.049 118.877 119.800 0.209 0.000 2.029 128 Q HA -0.276 4.261 4.340 0.328 0.000 0.209 128 Q C 2.197 178.320 176.000 0.205 0.000 0.999 128 Q CA 2.501 58.367 55.803 0.104 0.000 0.857 128 Q CB -0.361 28.356 28.738 -0.034 0.000 0.926 128 Q HN 0.615 nan 8.270 nan 0.000 0.415 129 F N 0.814 120.647 119.950 -0.194 0.000 2.134 129 F HA -0.160 4.565 4.527 0.330 0.000 0.299 129 F C 1.776 177.471 175.800 -0.175 0.000 1.097 129 F CA 1.221 58.935 58.000 -0.476 0.000 1.264 129 F CB -0.287 38.406 39.000 -0.513 0.000 1.001 129 F HN -0.003 nan 8.300 nan 0.000 0.479 130 L N -0.488 120.661 121.223 -0.124 0.000 2.027 130 L HA -0.241 4.297 4.340 0.328 0.000 0.206 130 L C 2.444 179.242 176.870 -0.121 0.000 1.074 130 L CA 0.767 55.496 54.840 -0.185 0.000 0.745 130 L CB -0.714 41.322 42.059 -0.038 0.000 0.898 130 L HN 0.064 nan 8.230 nan 0.000 0.433 131 I N -0.934 119.667 120.570 0.051 0.000 2.394 131 I HA -0.304 4.063 4.170 0.328 0.000 0.251 131 I C 2.493 178.562 176.117 -0.080 0.000 1.136 131 I CA 1.493 62.849 61.300 0.094 0.000 1.425 131 I CB -1.166 37.038 38.000 0.339 0.000 1.079 131 I HN 0.279 nan 8.210 nan 0.000 0.425 132 Y N 2.331 122.476 120.300 -0.259 0.000 2.128 132 Y HA -0.285 4.464 4.550 0.332 0.000 0.284 132 Y C 2.681 178.337 175.900 -0.407 0.000 1.154 132 Y CA 1.937 59.674 58.100 -0.604 0.000 1.149 132 Y CB -0.382 37.816 38.460 -0.436 0.000 0.976 132 Y HN 0.237 nan 8.280 nan 0.000 0.505 133 Q N -0.122 119.402 119.800 -0.462 0.000 2.119 133 Q HA -0.128 4.409 4.340 0.328 0.000 0.201 133 Q C 2.312 178.092 176.000 -0.366 0.000 0.972 133 Q CA 1.881 57.406 55.803 -0.464 0.000 0.847 133 Q CB -0.141 28.319 28.738 -0.463 0.000 0.903 133 Q HN 0.573 nan 8.270 nan 0.000 0.433 134 I N 0.471 120.859 120.570 -0.303 0.000 2.179 134 I HA -0.290 4.077 4.170 0.328 0.000 0.242 134 I C 2.086 178.046 176.117 -0.263 0.000 1.088 134 I CA 1.129 62.287 61.300 -0.237 0.000 1.357 134 I CB -0.265 37.631 38.000 -0.172 0.000 1.051 134 I HN 0.186 nan 8.210 nan 0.000 0.409 135 L N 0.226 121.262 121.223 -0.312 0.000 2.083 135 L HA -0.187 4.350 4.340 0.328 0.000 0.209 135 L C 2.775 179.451 176.870 -0.323 0.000 1.083 135 L CA 1.227 55.889 54.840 -0.298 0.000 0.752 135 L CB -0.561 41.307 42.059 -0.318 0.000 0.899 135 L HN 0.187 nan 8.230 nan 0.000 0.433 136 R N 0.214 120.446 120.500 -0.446 0.000 2.091 136 R HA -0.155 4.383 4.340 0.328 0.000 0.238 136 R C 2.247 178.414 176.300 -0.221 0.000 1.136 136 R CA 1.613 57.512 56.100 -0.335 0.000 0.959 136 R CB -0.488 29.538 30.300 -0.457 0.000 0.856 136 R HN 0.395 nan 8.270 nan 0.000 0.437 137 G N 0.475 109.129 108.800 -0.243 0.000 2.403 137 G HA2 -0.176 3.981 3.960 0.328 0.000 0.216 137 G HA3 -0.176 3.981 3.960 0.328 0.000 0.216 137 G C 1.439 176.165 174.900 -0.291 0.000 1.154 137 G CA 0.242 45.150 45.100 -0.320 0.000 0.784 137 G HN 0.212 nan 8.290 nan 0.000 0.538 138 L N 0.156 121.204 121.223 -0.293 0.000 2.141 138 L HA -0.026 4.511 4.340 0.328 0.000 0.209 138 L C 2.821 179.450 176.870 -0.402 0.000 1.094 138 L CA 1.384 55.968 54.840 -0.426 0.000 0.763 138 L CB -0.281 41.509 42.059 -0.448 0.000 0.908 138 L HN 0.293 nan 8.230 nan 0.000 0.437 139 K N -0.258 120.008 120.400 -0.223 0.000 2.057 139 K HA -0.266 4.252 4.320 0.328 0.000 0.207 139 K C 2.255 178.818 176.600 -0.061 0.000 1.049 139 K CA 1.566 57.796 56.287 -0.094 0.000 0.931 139 K CB -0.284 32.194 32.500 -0.036 0.000 0.714 139 K HN 0.151 nan 8.250 nan 0.000 0.440 140 Y N 2.043 122.188 120.300 -0.258 0.000 2.114 140 Y HA -0.242 4.506 4.550 0.329 0.000 0.284 140 Y C 2.012 177.828 175.900 -0.140 0.000 1.143 140 Y CA 2.233 60.183 58.100 -0.250 0.000 1.135 140 Y CB -0.241 37.859 38.460 -0.601 0.000 0.980 140 Y HN 0.197 nan 8.280 nan 0.000 0.499 141 I N -2.264 118.253 120.570 -0.089 0.000 2.315 141 I HA -0.230 4.137 4.170 0.328 0.000 0.248 141 I C 2.014 178.147 176.117 0.027 0.000 1.117 141 I CA 1.872 63.129 61.300 -0.071 0.000 1.404 141 I CB -0.968 37.050 38.000 0.031 0.000 1.071 141 I HN 0.222 nan 8.210 nan 0.000 0.419 142 H N 1.228 120.267 119.070 -0.052 0.000 2.456 142 H HA -0.107 4.643 4.556 0.323 0.000 0.296 142 H C 2.544 177.847 175.328 -0.041 0.000 1.079 142 H CA 1.116 57.149 56.048 -0.024 0.000 1.322 142 H CB 0.074 29.838 29.762 0.003 0.000 1.388 142 H HN 0.600 nan 8.280 nan 0.000 0.538 143 S N 0.491 116.213 115.700 0.037 0.000 2.453 143 S HA 0.016 4.683 4.470 0.328 0.000 0.231 143 S C 1.896 176.478 174.600 -0.030 0.000 1.005 143 S CA 0.494 58.687 58.200 -0.012 0.000 0.949 143 S CB 0.183 63.350 63.200 -0.055 0.000 0.774 143 S HN 0.364 nan 8.310 nan 0.000 0.510 144 A N 1.068 123.853 122.820 -0.058 0.000 2.462 144 A HA 0.338 4.856 4.320 0.328 0.000 0.261 144 A C 0.341 177.960 177.584 0.059 0.000 1.323 144 A CA 0.068 52.106 52.037 0.003 0.000 0.913 144 A CB -0.498 18.488 19.000 -0.024 0.000 1.028 144 A HN 0.354 nan 8.150 nan 0.000 0.511 145 D N -0.813 119.612 120.400 0.042 0.000 2.882 145 D HA -0.174 4.664 4.640 0.328 0.000 0.229 145 D C -0.182 176.158 176.300 0.066 0.000 1.167 145 D CA 1.123 55.146 54.000 0.038 0.000 0.759 145 D CB -1.349 39.465 40.800 0.023 0.000 1.088 145 D HN 0.593 nan 8.370 nan 0.000 0.425 146 I N 0.931 121.551 120.570 0.082 0.000 2.331 146 I HA 0.274 4.641 4.170 0.328 0.000 0.292 146 I C 0.897 177.102 176.117 0.147 0.000 0.998 146 I CA -0.509 60.845 61.300 0.090 0.000 1.267 146 I CB 1.148 39.161 38.000 0.022 0.000 1.386 146 I HN -0.154 nan 8.210 nan 0.000 0.476 147 I N 5.436 126.080 120.570 0.123 0.000 2.404 147 I HA 0.178 4.545 4.170 0.328 0.000 0.293 147 I C 1.142 177.356 176.117 0.162 0.000 0.992 147 I CA -0.591 60.809 61.300 0.167 0.000 1.149 147 I CB 1.617 39.698 38.000 0.134 0.000 1.315 147 I HN 0.675 nan 8.210 nan 0.000 0.446 148 H N 6.806 125.957 119.070 0.135 0.000 2.307 148 H HA -0.000 4.754 4.556 0.330 0.000 0.303 148 H C 1.137 176.495 175.328 0.051 0.000 1.073 148 H CA 1.982 58.071 56.048 0.069 0.000 1.338 148 H CB 0.446 30.236 29.762 0.046 0.000 1.389 148 H HN 0.628 nan 8.280 nan 0.000 0.503 149 R N -1.018 119.651 120.500 0.282 0.000 3.862 149 R HA -0.188 4.349 4.340 0.328 0.000 0.470 149 R C -0.287 176.129 176.300 0.193 0.000 0.879 149 R CA 1.397 57.599 56.100 0.170 0.000 1.508 149 R CB -1.425 28.919 30.300 0.072 0.000 2.170 149 R HN 0.325 nan 8.270 nan 0.000 0.496 150 D N 0.170 120.797 120.400 0.377 0.000 2.908 150 D HA 0.202 5.039 4.640 0.328 0.000 0.361 150 D C -1.083 175.264 176.300 0.079 0.000 1.416 150 D CA -0.368 53.768 54.000 0.227 0.000 0.796 150 D CB 0.383 41.286 40.800 0.173 0.000 1.185 150 D HN -0.055 nan 8.370 nan 0.000 0.451 151 L N 2.122 123.289 121.223 -0.094 0.000 2.410 151 L HA 0.339 4.876 4.340 0.328 0.000 0.273 151 L C 0.148 176.896 176.870 -0.203 0.000 1.152 151 L CA 0.750 55.398 54.840 -0.320 0.000 0.855 151 L CB 0.074 41.968 42.059 -0.275 0.000 1.129 151 L HN 0.219 nan 8.230 nan 0.000 0.463 152 K N 2.673 122.880 120.400 -0.321 0.000 2.675 152 K HA 0.349 4.867 4.320 0.328 0.000 0.280 152 K C -2.802 173.562 176.600 -0.394 0.000 0.993 152 K CA -1.289 54.647 56.287 -0.584 0.000 0.863 152 K CB 0.540 32.732 32.500 -0.513 0.000 1.438 152 K HN 0.025 nan 8.250 nan 0.000 0.389 153 P HA -0.237 nan 4.420 nan 0.000 0.218 153 P C 1.112 178.370 177.300 -0.069 0.000 1.146 153 P CA 1.835 64.830 63.100 -0.175 0.000 0.813 153 P CB 0.083 31.721 31.700 -0.104 0.000 0.778 154 S N -2.200 113.468 115.700 -0.052 0.000 2.527 154 S HA 0.023 4.690 4.470 0.328 0.000 0.222 154 S C 1.339 176.051 174.600 0.186 0.000 0.985 154 S CA 0.370 58.593 58.200 0.038 0.000 0.921 154 S CB -1.217 61.993 63.200 0.016 0.000 0.772 154 S HN 0.186 nan 8.310 nan 0.000 0.529 155 N N 0.667 119.421 118.700 0.091 0.000 2.276 155 N HA 0.352 5.289 4.740 0.328 0.000 0.212 155 N C -1.067 174.440 175.510 -0.005 0.000 1.127 155 N CA -0.084 53.014 53.050 0.080 0.000 0.834 155 N CB 0.240 38.715 38.487 -0.020 0.000 1.014 155 N HN 0.370 nan 8.380 nan 0.000 0.491 156 L N 0.997 122.244 121.223 0.039 0.000 2.349 156 L HA 0.611 5.148 4.340 0.328 0.000 0.278 156 L C -0.404 176.503 176.870 0.062 0.000 0.996 156 L CA -0.889 53.947 54.840 -0.007 0.000 0.825 156 L CB 1.716 43.738 42.059 -0.061 0.000 1.243 156 L HN -0.078 nan 8.230 nan 0.000 0.412 157 A N 3.765 126.618 122.820 0.056 0.000 2.309 157 A HA 0.790 5.307 4.320 0.328 0.000 0.298 157 A C -0.484 177.113 177.584 0.021 0.000 1.165 157 A CA -0.413 51.673 52.037 0.083 0.000 0.821 157 A CB 1.131 20.201 19.000 0.118 0.000 1.102 157 A HN 0.438 nan 8.150 nan 0.000 0.500 158 V N 4.228 124.159 119.914 0.028 0.000 2.532 158 V HA 0.225 4.542 4.120 0.328 0.000 0.294 158 V C -0.298 175.814 176.094 0.031 0.000 1.036 158 V CA -0.934 61.373 62.300 0.011 0.000 0.876 158 V CB 1.341 33.172 31.823 0.014 0.000 1.012 158 V HN 1.123 nan 8.190 nan 0.000 0.432 159 N N 3.038 121.755 118.700 0.028 0.000 2.374 159 N HA 0.194 5.131 4.740 0.328 0.000 0.284 159 N C 0.810 176.352 175.510 0.053 0.000 1.280 159 N CA -0.298 52.775 53.050 0.039 0.000 0.963 159 N CB 0.671 39.177 38.487 0.031 0.000 1.141 159 N HN 0.533 nan 8.380 nan 0.000 0.565 160 E N -1.243 118.988 120.200 0.053 0.000 2.153 160 E HA -0.129 4.418 4.350 0.328 0.000 0.194 160 E C 0.284 176.928 176.600 0.074 0.000 0.988 160 E CA 1.012 57.449 56.400 0.062 0.000 0.811 160 E CB -0.087 29.643 29.700 0.050 0.000 0.746 160 E HN 0.540 nan 8.360 nan 0.000 0.466 161 D N -0.625 119.817 120.400 0.070 0.000 2.378 161 D HA -0.056 4.781 4.640 0.328 0.000 0.227 161 D C 0.357 176.741 176.300 0.140 0.000 1.012 161 D CA 0.417 54.468 54.000 0.085 0.000 0.905 161 D CB 0.137 40.982 40.800 0.076 0.000 0.895 161 D HN 0.221 nan 8.370 nan 0.000 0.532 162 C N 1.066 120.443 119.300 0.127 0.000 4.475 162 C HA -0.156 4.501 4.460 0.328 0.000 0.280 162 C C 0.447 175.472 174.990 0.059 0.000 1.338 162 C CA -0.186 58.912 59.018 0.134 0.000 1.893 162 C CB -2.537 25.319 27.740 0.193 0.000 1.299 162 C HN 0.384 nan 8.230 nan 0.000 0.767 163 E N -0.104 120.119 120.200 0.039 0.000 2.289 163 E HA 0.532 5.079 4.350 0.328 0.000 0.278 163 E C -0.068 176.466 176.600 -0.110 0.000 1.032 163 E CA -0.098 56.267 56.400 -0.058 0.000 0.854 163 E CB 1.022 30.718 29.700 -0.006 0.000 1.046 163 E HN 0.551 nan 8.360 nan 0.000 0.409 164 L N 2.969 124.078 121.223 -0.191 0.000 2.334 164 L HA 0.491 5.028 4.340 0.328 0.000 0.273 164 L C -1.029 175.764 176.870 -0.127 0.000 1.013 164 L CA -0.527 54.220 54.840 -0.155 0.000 0.816 164 L CB 0.966 42.897 42.059 -0.213 0.000 1.278 164 L HN 0.383 nan 8.230 nan 0.000 0.431 165 K N 5.100 125.447 120.400 -0.088 0.000 2.427 165 K HA 0.505 5.022 4.320 0.328 0.000 0.252 165 K C -1.300 175.250 176.600 -0.083 0.000 0.931 165 K CA -0.667 55.573 56.287 -0.078 0.000 0.793 165 K CB 2.422 34.889 32.500 -0.055 0.000 1.211 165 K HN 0.520 nan 8.250 nan 0.000 0.426 166 I N 5.480 125.997 120.570 -0.088 0.000 2.371 166 I HA 0.249 4.616 4.170 0.328 0.000 0.290 166 I C 0.173 176.240 176.117 -0.084 0.000 1.028 166 I CA -0.291 60.956 61.300 -0.089 0.000 1.345 166 I CB 0.308 38.264 38.000 -0.072 0.000 1.407 166 I HN 0.449 nan 8.210 nan 0.000 0.501 167 L N 3.363 124.507 121.223 -0.131 0.000 2.309 167 L HA 0.794 5.331 4.340 0.328 0.000 0.240 167 L C -1.307 175.443 176.870 -0.201 0.000 1.136 167 L CA -0.863 53.838 54.840 -0.232 0.000 0.985 167 L CB 1.938 43.737 42.059 -0.434 0.000 1.572 167 L HN 0.255 nan 8.230 nan 0.000 0.426 168 D N -0.759 119.414 120.400 -0.378 0.000 2.381 168 D HA 0.341 5.178 4.640 0.328 0.000 0.245 168 D C -0.170 175.940 176.300 -0.317 0.000 1.297 168 D CA -0.282 53.569 54.000 -0.250 0.000 0.931 168 D CB 0.803 41.480 40.800 -0.205 0.000 1.334 168 D HN 0.550 nan 8.370 nan 0.000 0.535 169 F N 1.643 121.561 119.950 -0.053 0.000 2.604 169 F HA 0.181 4.909 4.527 0.335 0.000 0.298 169 F C 1.965 177.671 175.800 -0.157 0.000 1.131 169 F CA 0.786 58.736 58.000 -0.083 0.000 1.457 169 F CB 0.127 39.092 39.000 -0.059 0.000 1.095 169 F HN 0.515 nan 8.300 nan 0.000 0.574 184 A N 2.786 124.961 122.820 -1.074 0.000 2.477 184 A HA 0.553 5.070 4.320 0.328 0.000 0.246 184 A C 1.387 178.755 177.584 -0.360 0.000 1.078 184 A CA 0.898 52.432 52.037 -0.839 0.000 0.770 184 A CB 0.648 18.861 19.000 -1.311 0.000 1.011 184 A HN 1.137 nan 8.150 nan 0.000 0.494 185 T N 1.569 116.042 114.554 -0.135 0.000 2.720 185 T HA -0.213 4.334 4.350 0.328 0.000 0.268 185 T C 2.050 176.809 174.700 0.098 0.000 1.037 185 T CA 2.103 64.232 62.100 0.047 0.000 1.144 185 T CB -0.300 68.580 68.868 0.020 0.000 0.864 185 T HN 0.861 nan 8.240 nan 0.000 0.444 186 R N -0.104 120.394 120.500 -0.004 0.000 2.159 186 R HA -0.131 4.406 4.340 0.328 0.000 0.237 186 R C 1.876 178.271 176.300 0.158 0.000 1.131 186 R CA 1.529 57.650 56.100 0.034 0.000 0.982 186 R CB -0.754 29.566 30.300 0.033 0.000 0.868 186 R HN 0.376 nan 8.270 nan 0.000 0.453 187 W N 0.551 121.837 121.300 -0.023 0.000 2.364 187 W HA -0.097 4.760 4.660 0.328 0.000 0.281 187 W C 0.950 177.268 176.519 -0.335 0.000 1.219 187 W CA 0.456 57.674 57.345 -0.211 0.000 1.220 187 W CB -0.616 28.610 29.460 -0.390 0.000 1.127 187 W HN 0.190 nan 8.180 nan 0.000 0.556 188 Y N -1.226 119.288 120.300 0.355 0.000 2.481 188 Y HA 0.262 5.010 4.550 0.329 0.000 0.247 188 Y C 1.219 177.311 175.900 0.321 0.000 1.151 188 Y CA -0.430 57.859 58.100 0.315 0.000 1.238 188 Y CB -0.096 38.490 38.460 0.210 0.000 1.179 188 Y HN -0.436 nan 8.280 nan 0.000 0.524 189 R N 1.560 122.231 120.500 0.286 0.000 2.390 189 R HA 0.479 5.016 4.340 0.328 0.000 0.291 189 R C 0.226 176.462 176.300 -0.106 0.000 1.070 189 R CA -0.319 55.840 56.100 0.099 0.000 1.014 189 R CB 0.906 31.169 30.300 -0.063 0.000 1.007 189 R HN 0.148 nan 8.270 nan 0.000 0.466 190 A N 5.535 128.223 122.820 -0.221 0.000 2.567 190 A HA 0.087 4.604 4.320 0.328 0.000 0.240 190 A C -1.300 175.836 177.584 -0.746 0.000 1.053 190 A CA -0.965 50.650 52.037 -0.704 0.000 0.755 190 A CB 0.013 18.827 19.000 -0.311 0.000 0.978 190 A HN 0.507 nan 8.150 nan 0.000 0.507 191 P HA -0.186 nan 4.420 nan 0.000 0.222 191 P C 1.094 177.823 177.300 -0.953 0.000 1.147 191 P CA 1.500 64.056 63.100 -0.907 0.000 0.790 191 P CB 0.148 31.326 31.700 -0.871 0.000 0.780 192 E N -0.589 119.264 120.200 -0.579 0.000 2.216 192 E HA -0.071 4.476 4.350 0.328 0.000 0.192 192 E C 1.765 178.167 176.600 -0.331 0.000 0.988 192 E CA 0.728 56.914 56.400 -0.356 0.000 0.834 192 E CB -0.711 29.054 29.700 0.108 0.000 0.772 192 E HN 0.166 nan 8.360 nan 0.000 0.479 193 I N 1.393 121.734 120.570 -0.382 0.000 2.339 193 I HA -0.055 4.312 4.170 0.328 0.000 0.245 193 I C 2.742 178.653 176.117 -0.343 0.000 1.096 193 I CA 0.690 61.761 61.300 -0.382 0.000 1.408 193 I CB -0.853 36.900 38.000 -0.411 0.000 1.092 193 I HN 0.136 nan 8.210 nan 0.000 0.423 194 M N 0.372 119.725 119.600 -0.411 0.000 2.146 194 M HA -0.254 4.423 4.480 0.328 0.000 0.256 194 M C 1.492 177.570 176.300 -0.370 0.000 1.075 194 M CA 2.107 57.135 55.300 -0.454 0.000 1.082 194 M CB 0.067 32.297 32.600 -0.617 0.000 1.355 194 M HN 0.173 nan 8.290 nan 0.000 0.402 195 L N -2.113 118.845 121.223 -0.442 0.000 2.817 195 L HA 0.202 4.739 4.340 0.328 0.000 0.248 195 L C 0.936 177.711 176.870 -0.158 0.000 1.133 195 L CA -0.192 54.451 54.840 -0.328 0.000 0.935 195 L CB -0.199 41.541 42.059 -0.533 0.000 1.266 195 L HN 0.392 nan 8.230 nan 0.000 0.535 196 N N 0.817 119.429 118.700 -0.146 0.000 2.714 196 N HA -0.221 4.716 4.740 0.328 0.000 0.250 196 N C 0.721 176.320 175.510 0.149 0.000 1.117 196 N CA 0.961 54.013 53.050 0.003 0.000 0.719 196 N CB -0.442 38.054 38.487 0.015 0.000 1.081 196 N HN 0.722 nan 8.380 nan 0.000 0.557 197 W N 0.539 121.813 121.300 -0.043 0.000 2.658 197 W HA 0.288 5.144 4.660 0.328 0.000 0.263 197 W C 0.744 177.246 176.519 -0.029 0.000 1.274 197 W CA 0.341 57.667 57.345 -0.032 0.000 1.343 197 W CB -0.465 28.971 29.460 -0.042 0.000 1.106 197 W HN 0.246 nan 8.180 nan 0.000 0.615 198 M N 1.934 121.797 119.600 0.438 0.000 2.520 198 M HA 0.297 4.975 4.480 0.328 0.000 0.280 198 M C 0.132 176.522 176.300 0.150 0.000 1.232 198 M CA -0.831 54.549 55.300 0.132 0.000 0.892 198 M CB 1.577 34.136 32.600 -0.068 0.000 1.728 198 M HN 0.164 nan 8.290 nan 0.000 0.475 199 H N 1.267 120.430 119.070 0.155 0.000 2.964 199 H HA 0.227 4.980 4.556 0.328 0.000 0.368 199 H C -1.770 173.695 175.328 0.228 0.000 1.212 199 H CA 0.482 56.625 56.048 0.158 0.000 1.421 199 H CB 0.047 29.839 29.762 0.050 0.000 1.385 199 H HN 0.773 nan 8.280 nan 0.000 0.614 200 Y N 0.668 121.096 120.300 0.213 0.000 2.665 200 Y HA 0.492 5.238 4.550 0.327 0.000 0.336 200 Y C -1.089 174.887 175.900 0.125 0.000 1.085 200 Y CA -1.035 57.143 58.100 0.130 0.000 1.096 200 Y CB 1.131 39.625 38.460 0.057 0.000 1.301 200 Y HN 0.913 nan 8.280 nan 0.000 0.493 201 N N -1.256 117.538 118.700 0.158 0.000 3.574 201 N HA 0.254 5.191 4.740 0.328 0.000 0.340 201 N C -0.022 175.530 175.510 0.070 0.000 1.650 201 N CA -0.752 52.299 53.050 0.001 0.000 0.762 201 N CB 0.624 39.118 38.487 0.011 0.000 2.206 201 N HN 0.608 nan 8.380 nan 0.000 0.621 202 Q N -0.868 118.879 119.800 -0.088 0.000 2.291 202 Q HA -0.039 4.498 4.340 0.328 0.000 0.206 202 Q C 0.911 176.825 176.000 -0.142 0.000 0.976 202 Q CA 1.982 57.589 55.803 -0.328 0.000 0.875 202 Q CB -0.436 27.890 28.738 -0.687 0.000 0.927 202 Q HN 0.837 nan 8.270 nan 0.000 0.450 203 T N -2.414 112.166 114.554 0.043 0.000 3.160 203 T HA -0.018 4.529 4.350 0.328 0.000 0.257 203 T C 1.759 176.584 174.700 0.208 0.000 1.147 203 T CA 0.598 62.788 62.100 0.151 0.000 1.064 203 T CB -0.416 68.545 68.868 0.154 0.000 0.949 203 T HN 0.242 nan 8.240 nan 0.000 0.526 204 V N -0.013 120.014 119.914 0.190 0.000 2.469 204 V HA -0.160 4.157 4.120 0.328 0.000 0.251 204 V C 1.963 178.198 176.094 0.235 0.000 1.064 204 V CA 1.919 64.325 62.300 0.177 0.000 1.066 204 V CB -0.684 31.188 31.823 0.081 0.000 0.667 204 V HN 0.264 nan 8.190 nan 0.000 0.461 205 D N 0.344 120.890 120.400 0.243 0.000 2.194 205 D HA 0.020 4.857 4.640 0.328 0.000 0.204 205 D C 2.213 178.649 176.300 0.227 0.000 0.964 205 D CA 1.133 55.280 54.000 0.245 0.000 0.846 205 D CB -0.016 40.972 40.800 0.313 0.000 0.962 205 D HN 0.427 nan 8.370 nan 0.000 0.490 206 I N 0.543 121.264 120.570 0.252 0.000 2.226 206 I HA -0.223 4.144 4.170 0.328 0.000 0.245 206 I C 2.396 178.635 176.117 0.205 0.000 1.100 206 I CA 0.714 62.133 61.300 0.198 0.000 1.374 206 I CB -1.020 37.096 38.000 0.192 0.000 1.057 206 I HN 0.274 nan 8.210 nan 0.000 0.413 207 W N 2.154 123.524 121.300 0.117 0.000 2.318 207 W HA -0.283 4.572 4.660 0.326 0.000 0.313 207 W C 2.586 179.197 176.519 0.154 0.000 1.221 207 W CA 2.112 59.535 57.345 0.130 0.000 1.266 207 W CB -0.320 29.206 29.460 0.109 0.000 1.150 207 W HN 0.109 nan 8.180 nan 0.000 0.496 208 S N 0.642 116.544 115.700 0.338 0.000 2.356 208 S HA -0.204 4.463 4.470 0.328 0.000 0.223 208 S C 1.844 176.530 174.600 0.142 0.000 1.032 208 S CA 1.860 60.229 58.200 0.282 0.000 1.005 208 S CB -0.879 62.460 63.200 0.232 0.000 0.867 208 S HN 0.134 nan 8.310 nan 0.000 0.449 209 V N 1.757 121.716 119.914 0.075 0.000 2.317 209 V HA -0.235 4.082 4.120 0.328 0.000 0.251 209 V C 2.569 178.661 176.094 -0.003 0.000 1.065 209 V CA 2.030 64.345 62.300 0.025 0.000 1.049 209 V CB -1.562 30.273 31.823 0.020 0.000 0.651 209 V HN 0.608 nan 8.190 nan 0.000 0.450 210 G N -1.350 107.412 108.800 -0.063 0.000 2.402 210 G HA2 -0.250 3.907 3.960 0.328 0.000 0.216 210 G HA3 -0.250 3.907 3.960 0.328 0.000 0.216 210 G C 1.701 176.521 174.900 -0.133 0.000 1.162 210 G CA 1.222 46.235 45.100 -0.144 0.000 0.777 210 G HN 0.556 nan 8.290 nan 0.000 0.539 211 C N 0.252 119.495 119.300 -0.096 0.000 2.425 211 C HA 0.068 4.725 4.460 0.328 0.000 0.277 211 C C 2.808 177.887 174.990 0.148 0.000 1.280 211 C CA 0.354 59.387 59.018 0.024 0.000 1.744 211 C CB -0.948 26.902 27.740 0.184 0.000 1.989 211 C HN 0.463 nan 8.230 nan 0.000 0.491 212 I N 0.312 120.982 120.570 0.167 0.000 2.233 212 I HA -0.238 4.129 4.170 0.328 0.000 0.243 212 I C 2.645 178.800 176.117 0.063 0.000 1.093 212 I CA 1.563 62.943 61.300 0.134 0.000 1.380 212 I CB -0.405 37.615 38.000 0.033 0.000 1.067 212 I HN 0.334 nan 8.210 nan 0.000 0.413 213 M N 0.703 120.312 119.600 0.016 0.000 2.086 213 M HA -0.228 4.449 4.480 0.328 0.000 0.261 213 M C 2.434 178.703 176.300 -0.051 0.000 1.067 213 M CA 2.206 57.499 55.300 -0.011 0.000 1.116 213 M CB -0.152 32.420 32.600 -0.046 0.000 1.348 213 M HN 0.259 nan 8.290 nan 0.000 0.407 214 A N 0.238 123.001 122.820 -0.094 0.000 1.873 214 A HA -0.300 4.217 4.320 0.328 0.000 0.218 214 A C 1.947 179.552 177.584 0.035 0.000 1.193 214 A CA 2.336 54.339 52.037 -0.057 0.000 0.629 214 A CB -1.188 17.809 19.000 -0.005 0.000 0.826 214 A HN 0.733 nan 8.150 nan 0.000 0.447 215 E N -0.359 119.860 120.200 0.031 0.000 2.097 215 E HA -0.196 4.351 4.350 0.328 0.000 0.196 215 E C 1.892 178.523 176.600 0.051 0.000 1.000 215 E CA 1.395 57.823 56.400 0.046 0.000 0.804 215 E CB -0.218 29.546 29.700 0.106 0.000 0.740 215 E HN 0.668 nan 8.360 nan 0.000 0.454 216 L N 0.210 121.465 121.223 0.054 0.000 2.156 216 L HA -0.106 4.431 4.340 0.328 0.000 0.208 216 L C 2.428 179.333 176.870 0.058 0.000 1.095 216 L CA 0.458 55.334 54.840 0.060 0.000 0.770 216 L CB -0.242 41.861 42.059 0.074 0.000 0.914 216 L HN 0.240 nan 8.230 nan 0.000 0.439 217 L N -0.360 120.891 121.223 0.047 0.000 2.156 217 L HA -0.112 4.425 4.340 0.328 0.000 0.208 217 L C 2.313 179.224 176.870 0.068 0.000 1.095 217 L CA 1.743 56.615 54.840 0.053 0.000 0.770 217 L CB -0.420 41.647 42.059 0.014 0.000 0.914 217 L HN 0.451 nan 8.230 nan 0.000 0.439 218 T N -5.961 108.632 114.554 0.065 0.000 3.004 218 T HA 0.294 4.841 4.350 0.328 0.000 0.266 218 T C 1.384 176.091 174.700 0.011 0.000 0.986 218 T CA 0.456 62.582 62.100 0.042 0.000 0.902 218 T CB 1.082 69.973 68.868 0.038 0.000 1.118 218 T HN 0.340 nan 8.240 nan 0.000 0.522 219 G N 1.938 110.748 108.800 0.017 0.000 2.212 219 G HA2 -0.265 3.892 3.960 0.328 0.000 0.266 219 G HA3 -0.265 3.892 3.960 0.328 0.000 0.266 219 G C 0.114 175.011 174.900 -0.006 0.000 0.978 219 G CA 0.185 45.291 45.100 0.009 0.000 0.632 219 G HN 0.743 nan 8.290 nan 0.000 0.537 220 R N 0.100 120.582 120.500 -0.029 0.000 2.778 220 R HA 0.581 5.118 4.340 0.328 0.000 0.277 220 R C -0.213 176.029 176.300 -0.096 0.000 0.977 220 R CA -0.465 55.593 56.100 -0.070 0.000 0.950 220 R CB 1.073 31.308 30.300 -0.108 0.000 1.165 220 R HN 0.103 nan 8.270 nan 0.000 0.474 221 T N 2.757 117.222 114.554 -0.147 0.000 2.867 221 T HA -0.034 4.513 4.350 0.328 0.000 0.297 221 T C 1.279 175.786 174.700 -0.321 0.000 0.989 221 T CA -0.111 61.851 62.100 -0.230 0.000 1.159 221 T CB 0.474 69.072 68.868 -0.450 0.000 0.928 221 T HN 0.345 nan 8.240 nan 0.000 0.538 222 L N 3.193 124.198 121.223 -0.362 0.000 2.005 222 L HA 0.178 4.716 4.340 0.328 0.000 0.207 222 L C 0.322 176.753 176.870 -0.732 0.000 1.072 222 L CA 1.795 56.276 54.840 -0.599 0.000 0.744 222 L CB -0.196 41.388 42.059 -0.792 0.000 0.895 222 L HN 0.623 nan 8.230 nan 0.000 0.433 223 F N 1.231 121.045 119.950 -0.227 0.000 2.453 223 F HA 0.402 5.125 4.527 0.328 0.000 0.358 223 F C -2.096 173.455 175.800 -0.415 0.000 1.129 223 F CA -2.754 55.114 58.000 -0.221 0.000 1.200 223 F CB 0.205 39.163 39.000 -0.070 0.000 1.431 223 F HN 0.038 nan 8.300 nan 0.000 0.503 224 P HA 0.189 nan 4.420 nan 0.000 0.232 224 P C 0.483 177.587 177.300 -0.326 0.000 1.814 224 P CA 0.157 62.679 63.100 -0.963 0.000 1.085 224 P CB 0.624 31.761 31.700 -0.940 0.000 1.901 225 G N 1.286 110.081 108.800 -0.009 0.000 2.503 225 G HA2 0.294 4.452 3.960 0.328 0.000 0.257 225 G HA3 0.294 4.452 3.960 0.328 0.000 0.257 225 G C 0.980 176.068 174.900 0.313 0.000 1.214 225 G CA -0.220 44.976 45.100 0.161 0.000 0.839 225 G HN 0.347 nan 8.290 nan 0.000 0.559 226 T N -2.501 112.171 114.554 0.197 0.000 3.069 226 T HA 0.298 4.845 4.350 0.328 0.000 0.252 226 T C 0.182 174.960 174.700 0.130 0.000 1.053 226 T CA 0.608 62.817 62.100 0.182 0.000 0.964 226 T CB -0.085 68.857 68.868 0.123 0.000 1.005 226 T HN 0.670 nan 8.240 nan 0.000 0.532 227 D N -1.279 119.199 120.400 0.131 0.000 2.779 227 D HA 0.255 5.092 4.640 0.328 0.000 0.331 227 D C 0.062 176.473 176.300 0.185 0.000 1.331 227 D CA -0.797 53.278 54.000 0.125 0.000 0.866 227 D CB 0.035 40.864 40.800 0.048 0.000 1.409 227 D HN -0.155 nan 8.370 nan 0.000 0.486 228 H N -0.556 118.490 119.070 -0.040 0.000 2.421 228 H HA 0.052 4.805 4.556 0.328 0.000 0.298 228 H C 1.470 176.739 175.328 -0.097 0.000 1.087 228 H CA 1.069 57.066 56.048 -0.085 0.000 1.330 228 H CB 0.003 29.693 29.762 -0.120 0.000 1.388 228 H HN 0.315 nan 8.280 nan 0.000 0.526 229 I N -0.100 120.501 120.570 0.052 0.000 2.277 229 I HA -0.156 4.211 4.170 0.328 0.000 0.243 229 I C 2.064 178.208 176.117 0.046 0.000 1.094 229 I CA 1.118 62.427 61.300 0.015 0.000 1.393 229 I CB -0.831 37.172 38.000 0.006 0.000 1.078 229 I HN 0.188 nan 8.210 nan 0.000 0.417 230 D N 0.496 120.928 120.400 0.052 0.000 2.178 230 D HA -0.266 4.571 4.640 0.328 0.000 0.201 230 D C 2.128 178.451 176.300 0.037 0.000 0.980 230 D CA 1.248 55.279 54.000 0.053 0.000 0.842 230 D CB 0.202 41.039 40.800 0.062 0.000 0.948 230 D HN 0.153 nan 8.370 nan 0.000 0.472 231 Q N -0.328 119.487 119.800 0.025 0.000 2.046 231 Q HA -0.050 4.487 4.340 0.328 0.000 0.200 231 Q C 2.001 177.937 176.000 -0.107 0.000 0.975 231 Q CA 0.996 56.789 55.803 -0.016 0.000 0.836 231 Q CB -0.591 28.130 28.738 -0.028 0.000 0.896 231 Q HN 0.383 nan 8.270 nan 0.000 0.428 232 L N 0.856 122.010 121.223 -0.115 0.000 2.042 232 L HA -0.172 4.365 4.340 0.328 0.000 0.210 232 L C 2.218 179.067 176.870 -0.035 0.000 1.076 232 L CA 2.023 56.793 54.840 -0.117 0.000 0.749 232 L CB -0.614 41.407 42.059 -0.064 0.000 0.893 232 L HN 0.233 nan 8.230 nan 0.000 0.432 233 K N -0.602 119.809 120.400 0.018 0.000 2.032 233 K HA -0.190 4.327 4.320 0.328 0.000 0.209 233 K C 2.096 178.706 176.600 0.018 0.000 1.048 233 K CA 1.957 58.267 56.287 0.039 0.000 0.927 233 K CB -0.268 32.264 32.500 0.053 0.000 0.712 233 K HN 0.412 nan 8.250 nan 0.000 0.441 234 L N 0.677 121.906 121.223 0.009 0.000 2.046 234 L HA -0.188 4.349 4.340 0.328 0.000 0.208 234 L C 2.503 179.393 176.870 0.034 0.000 1.077 234 L CA 1.040 55.917 54.840 0.062 0.000 0.747 234 L CB -0.385 41.753 42.059 0.131 0.000 0.896 234 L HN 0.220 nan 8.230 nan 0.000 0.432 235 I N -0.203 120.217 120.570 -0.251 0.000 2.179 235 I HA -0.317 4.051 4.170 0.328 0.000 0.242 235 I C 2.418 178.496 176.117 -0.066 0.000 1.088 235 I CA 1.377 62.376 61.300 -0.501 0.000 1.357 235 I CB -0.175 37.506 38.000 -0.530 0.000 1.051 235 I HN 0.209 nan 8.210 nan 0.000 0.409 236 L N 0.205 121.424 121.223 -0.006 0.000 2.201 236 L HA -0.183 4.354 4.340 0.328 0.000 0.212 236 L C 2.689 179.602 176.870 0.072 0.000 1.105 236 L CA 0.932 55.812 54.840 0.066 0.000 0.775 236 L CB -0.612 41.488 42.059 0.069 0.000 0.913 236 L HN 0.289 nan 8.230 nan 0.000 0.440 237 R N 0.460 120.998 120.500 0.063 0.000 2.096 237 R HA -0.212 4.325 4.340 0.328 0.000 0.235 237 R C 2.226 178.567 176.300 0.069 0.000 1.127 237 R CA 1.471 57.606 56.100 0.058 0.000 0.968 237 R CB -0.048 30.282 30.300 0.049 0.000 0.861 237 R HN 0.253 nan 8.270 nan 0.000 0.440 238 L N 0.191 121.487 121.223 0.120 0.000 2.130 238 L HA -0.033 4.504 4.340 0.328 0.000 0.200 238 L C 2.136 179.094 176.870 0.147 0.000 1.075 238 L CA 1.246 56.143 54.840 0.094 0.000 0.768 238 L CB -0.019 42.142 42.059 0.171 0.000 0.933 238 L HN 0.103 nan 8.230 nan 0.000 0.451 239 V N -1.954 118.100 119.914 0.233 0.000 3.129 239 V HA 0.477 4.794 4.120 0.328 0.000 0.259 239 V C 1.069 177.289 176.094 0.211 0.000 1.116 239 V CA 0.254 62.735 62.300 0.302 0.000 1.127 239 V CB -1.546 30.499 31.823 0.369 0.000 0.742 239 V HN 0.667 nan 8.190 nan 0.000 0.474 240 G N 0.932 109.821 108.800 0.149 0.000 2.692 240 G HA2 -0.024 4.133 3.960 0.328 0.000 0.686 240 G HA3 -0.024 4.133 3.960 0.328 0.000 0.686 240 G C -0.249 174.703 174.900 0.087 0.000 1.243 240 G CA -0.343 44.819 45.100 0.103 0.000 0.782 240 G HN 1.316 nan 8.290 nan 0.000 0.625 241 T N 0.488 115.073 114.554 0.052 0.000 2.932 241 T HA 0.503 5.050 4.350 0.328 0.000 0.312 241 T C -1.790 172.917 174.700 0.012 0.000 1.071 241 T CA -0.365 61.752 62.100 0.028 0.000 1.128 241 T CB 0.824 69.690 68.868 -0.003 0.000 0.984 241 T HN 0.549 nan 8.240 nan 0.000 0.549 242 P HA 0.292 nan 4.420 nan 0.000 0.266 242 P C 0.694 177.962 177.300 -0.054 0.000 1.195 242 P CA -0.056 63.006 63.100 -0.064 0.000 0.768 242 P CB 0.145 31.740 31.700 -0.175 0.000 0.838 243 G N 1.213 109.989 108.800 -0.039 0.000 2.588 243 G HA2 0.353 4.510 3.960 0.328 0.000 0.281 243 G HA3 0.353 4.510 3.960 0.328 0.000 0.281 243 G C 1.105 175.977 174.900 -0.048 0.000 1.236 243 G CA -0.017 45.064 45.100 -0.031 0.000 0.969 243 G HN 0.477 nan 8.290 nan 0.000 0.504 244 A N -0.970 121.828 122.820 -0.036 0.000 1.908 244 A HA -0.087 4.430 4.320 0.328 0.000 0.218 244 A C 2.076 179.634 177.584 -0.042 0.000 1.181 244 A CA 2.182 54.196 52.037 -0.039 0.000 0.627 244 A CB -0.693 18.291 19.000 -0.026 0.000 0.818 244 A HN 0.799 nan 8.150 nan 0.000 0.445 245 E N -0.633 119.548 120.200 -0.033 0.000 2.049 245 E HA -0.245 4.302 4.350 0.328 0.000 0.198 245 E C 1.911 178.482 176.600 -0.048 0.000 1.007 245 E CA 1.696 58.078 56.400 -0.030 0.000 0.809 245 E CB -0.223 29.467 29.700 -0.017 0.000 0.749 245 E HN 0.486 nan 8.360 nan 0.000 0.450 246 L N 0.724 121.907 121.223 -0.067 0.000 2.109 246 L HA -0.053 4.484 4.340 0.328 0.000 0.207 246 L C 2.163 178.938 176.870 -0.158 0.000 1.086 246 L CA 1.293 56.067 54.840 -0.110 0.000 0.760 246 L CB -0.367 41.618 42.059 -0.122 0.000 0.910 246 L HN 0.226 nan 8.230 nan 0.000 0.437 247 L N -0.531 120.606 121.223 -0.143 0.000 2.131 247 L HA -0.237 4.300 4.340 0.328 0.000 0.210 247 L C 2.509 179.311 176.870 -0.113 0.000 1.092 247 L CA 1.293 56.042 54.840 -0.152 0.000 0.759 247 L CB -0.363 41.628 42.059 -0.114 0.000 0.903 247 L HN 0.313 nan 8.230 nan 0.000 0.435 248 K N 0.105 120.457 120.400 -0.079 0.000 2.211 248 K HA -0.193 4.324 4.320 0.328 0.000 0.204 248 K C 1.515 178.086 176.600 -0.049 0.000 1.047 248 K CA 1.281 57.536 56.287 -0.052 0.000 0.935 248 K CB 0.028 32.507 32.500 -0.035 0.000 0.728 248 K HN 0.351 nan 8.250 nan 0.000 0.452 249 K N 0.321 120.679 120.400 -0.070 0.000 2.374 249 K HA 0.146 4.663 4.320 0.328 0.000 0.196 249 K C -0.107 176.444 176.600 -0.082 0.000 1.023 249 K CA -0.063 56.194 56.287 -0.050 0.000 1.103 249 K CB 0.560 33.034 32.500 -0.045 0.000 0.848 249 K HN -0.036 nan 8.250 nan 0.000 0.528 250 I N 1.861 122.354 120.570 -0.129 0.000 2.421 250 I HA -0.021 4.346 4.170 0.328 0.000 0.291 250 I C 1.531 177.620 176.117 -0.048 0.000 1.089 250 I CA 0.414 61.627 61.300 -0.146 0.000 1.354 250 I CB 0.927 38.791 38.000 -0.226 0.000 1.413 250 I HN 0.090 nan 8.210 nan 0.000 0.513 251 S N 4.685 120.386 115.700 0.001 0.000 2.357 251 S HA -0.077 4.590 4.470 0.328 0.000 0.221 251 S C 1.206 175.826 174.600 0.033 0.000 1.031 251 S CA 0.678 58.897 58.200 0.031 0.000 0.982 251 S CB 0.176 63.414 63.200 0.064 0.000 0.853 251 S HN 0.719 nan 8.310 nan 0.000 0.458 252 S N 0.949 116.678 115.700 0.048 0.000 2.549 252 S HA 0.130 4.798 4.470 0.328 0.000 0.279 252 S C 0.899 175.523 174.600 0.041 0.000 1.321 252 S CA -0.257 57.975 58.200 0.053 0.000 1.054 252 S CB 0.887 64.135 63.200 0.079 0.000 0.899 252 S HN 0.589 nan 8.310 nan 0.000 0.497 253 E N 3.148 123.370 120.200 0.036 0.000 2.072 253 E HA -0.087 4.460 4.350 0.328 0.000 0.190 253 E C 2.031 178.659 176.600 0.047 0.000 0.982 253 E CA 1.071 57.490 56.400 0.031 0.000 0.803 253 E CB -0.275 29.440 29.700 0.025 0.000 0.755 253 E HN 0.727 nan 8.360 nan 0.000 0.453 254 S N 0.285 116.018 115.700 0.055 0.000 2.359 254 S HA -0.258 4.409 4.470 0.328 0.000 0.222 254 S C 2.132 176.799 174.600 0.111 0.000 1.038 254 S CA 1.837 60.079 58.200 0.071 0.000 1.051 254 S CB -0.491 62.742 63.200 0.055 0.000 0.944 254 S HN 0.424 nan 8.310 nan 0.000 0.433 255 A N 1.800 124.695 122.820 0.124 0.000 1.917 255 A HA -0.157 4.360 4.320 0.328 0.000 0.219 255 A C 2.308 179.993 177.584 0.168 0.000 1.182 255 A CA 1.746 53.902 52.037 0.197 0.000 0.633 255 A CB -0.826 18.315 19.000 0.234 0.000 0.819 255 A HN 0.642 nan 8.150 nan 0.000 0.448 256 R N -0.644 119.899 120.500 0.071 0.000 2.091 256 R HA -0.153 4.384 4.340 0.328 0.000 0.238 256 R C 2.055 178.377 176.300 0.036 0.000 1.136 256 R CA 1.540 57.649 56.100 0.014 0.000 0.959 256 R CB -0.412 29.882 30.300 -0.009 0.000 0.856 256 R HN 0.589 nan 8.270 nan 0.000 0.437 257 N N 0.173 118.913 118.700 0.067 0.000 2.028 257 N HA -0.223 4.714 4.740 0.328 0.000 0.194 257 N C 1.683 177.244 175.510 0.084 0.000 1.050 257 N CA 1.388 54.476 53.050 0.064 0.000 0.848 257 N CB -0.687 37.845 38.487 0.074 0.000 1.038 257 N HN 0.185 nan 8.380 nan 0.000 0.423 258 Y N 2.134 122.454 120.300 0.033 0.000 2.029 258 Y HA -0.268 4.479 4.550 0.329 0.000 0.269 258 Y C 2.426 178.353 175.900 0.046 0.000 1.201 258 Y CA 1.749 59.877 58.100 0.046 0.000 1.115 258 Y CB -0.778 37.725 38.460 0.072 0.000 0.945 258 Y HN 0.068 nan 8.280 nan 0.000 0.497 259 I N -0.039 120.523 120.570 -0.015 0.000 2.151 259 I HA -0.406 3.961 4.170 0.328 0.000 0.243 259 I C 2.421 178.456 176.117 -0.136 0.000 1.080 259 I CA 2.081 63.324 61.300 -0.096 0.000 1.339 259 I CB -0.546 37.440 38.000 -0.024 0.000 1.039 259 I HN 0.403 nan 8.210 nan 0.000 0.409 260 Q N -0.035 119.712 119.800 -0.088 0.000 2.297 260 Q HA -0.123 4.415 4.340 0.328 0.000 0.204 260 Q C 2.218 178.167 176.000 -0.085 0.000 0.962 260 Q CA 1.550 57.308 55.803 -0.075 0.000 0.879 260 Q CB -0.012 28.698 28.738 -0.047 0.000 0.947 260 Q HN 0.590 nan 8.270 nan 0.000 0.462 261 S N -0.471 115.162 115.700 -0.111 0.000 2.496 261 S HA 0.059 4.726 4.470 0.328 0.000 0.224 261 S C 0.908 175.414 174.600 -0.156 0.000 0.996 261 S CA -0.200 57.936 58.200 -0.105 0.000 0.927 261 S CB -0.110 63.047 63.200 -0.072 0.000 0.774 261 S HN 0.137 nan 8.310 nan 0.000 0.524 262 L N 1.729 122.809 121.223 -0.239 0.000 2.468 262 L HA 0.215 4.752 4.340 0.328 0.000 0.253 262 L C 0.439 177.241 176.870 -0.114 0.000 1.237 262 L CA -0.229 54.479 54.840 -0.219 0.000 0.823 262 L CB 0.042 41.943 42.059 -0.262 0.000 1.124 262 L HN 0.098 nan 8.230 nan 0.000 0.504 263 T N 1.257 115.763 114.554 -0.081 0.000 2.780 263 T HA 0.132 4.679 4.350 0.328 0.000 0.294 263 T C -0.222 174.455 174.700 -0.038 0.000 0.949 263 T CA -0.702 61.370 62.100 -0.048 0.000 1.074 263 T CB 0.771 69.621 68.868 -0.031 0.000 0.910 263 T HN 0.303 nan 8.240 nan 0.000 0.501 264 Q N 3.922 123.704 119.800 -0.030 0.000 2.276 264 Q HA 0.138 4.675 4.340 0.328 0.000 0.267 264 Q C -0.051 175.945 176.000 -0.006 0.000 1.135 264 Q CA 0.154 55.945 55.803 -0.020 0.000 0.910 264 Q CB 0.085 28.813 28.738 -0.017 0.000 1.271 264 Q HN 0.501 nan 8.270 nan 0.000 0.417 265 M N 4.330 123.931 119.600 0.002 0.000 2.249 265 M HA 0.392 5.069 4.480 0.328 0.000 0.351 265 M C -2.098 174.218 176.300 0.026 0.000 1.180 265 M CA -2.299 53.010 55.300 0.015 0.000 1.127 265 M CB 0.257 32.872 32.600 0.024 0.000 1.546 265 M HN 0.208 nan 8.290 nan 0.000 0.461 266 P HA 0.332 nan 4.420 nan 0.000 0.281 266 P C -0.853 176.486 177.300 0.065 0.000 1.264 266 P CA -0.786 62.339 63.100 0.041 0.000 0.824 266 P CB 0.834 32.553 31.700 0.033 0.000 1.092 267 K N 1.909 122.359 120.400 0.083 0.000 2.368 267 K HA 0.199 4.716 4.320 0.328 0.000 0.282 267 K C -0.040 176.635 176.600 0.126 0.000 1.035 267 K CA -0.018 56.346 56.287 0.129 0.000 0.973 267 K CB 0.037 32.623 32.500 0.144 0.000 0.957 267 K HN 0.444 nan 8.250 nan 0.000 0.474 268 M N 2.879 122.564 119.600 0.141 0.000 2.247 268 M HA 0.061 4.739 4.480 0.328 0.000 0.326 268 M C 0.404 176.829 176.300 0.209 0.000 1.134 268 M CA -0.489 54.873 55.300 0.103 0.000 1.136 268 M CB 0.755 33.357 32.600 0.003 0.000 1.454 268 M HN 0.551 nan 8.290 nan 0.000 0.467 269 N N 1.223 120.016 118.700 0.155 0.000 2.411 269 N HA 0.080 5.017 4.740 0.328 0.000 0.259 269 N C 0.041 175.708 175.510 0.260 0.000 1.103 269 N CA 0.159 53.333 53.050 0.206 0.000 0.954 269 N CB 0.358 38.913 38.487 0.113 0.000 1.085 269 N HN 0.436 nan 8.380 nan 0.000 0.485 270 F N 2.349 122.352 119.950 0.089 0.000 2.269 270 F HA -0.064 4.660 4.527 0.328 0.000 0.301 270 F C 2.220 178.133 175.800 0.188 0.000 1.082 270 F CA 0.987 59.097 58.000 0.182 0.000 1.360 270 F CB -0.625 38.518 39.000 0.237 0.000 1.041 270 F HN 0.678 nan 8.300 nan 0.000 0.512 271 A N -0.069 122.919 122.820 0.280 0.000 1.969 271 A HA -0.180 4.337 4.320 0.328 0.000 0.218 271 A C 1.844 179.482 177.584 0.091 0.000 1.169 271 A CA 1.519 53.660 52.037 0.174 0.000 0.635 271 A CB -0.975 18.094 19.000 0.116 0.000 0.810 271 A HN 0.483 nan 8.150 nan 0.000 0.445 272 N N -0.663 118.070 118.700 0.054 0.000 2.515 272 N HA 0.067 5.004 4.740 0.328 0.000 0.191 272 N C 0.728 176.182 175.510 -0.095 0.000 1.182 272 N CA 0.460 53.504 53.050 -0.010 0.000 0.879 272 N CB 0.315 38.798 38.487 -0.006 0.000 0.984 272 N HN 0.330 nan 8.380 nan 0.000 0.453 273 V N -0.852 118.965 119.914 -0.161 0.000 3.137 273 V HA 0.109 4.426 4.120 0.328 0.000 0.236 273 V C 0.001 175.746 176.094 -0.582 0.000 1.260 273 V CA 0.480 62.511 62.300 -0.448 0.000 1.244 273 V CB 0.180 31.555 31.823 -0.746 0.000 1.016 273 V HN 0.072 nan 8.190 nan 0.000 0.477 274 F N 2.474 122.381 119.950 -0.072 0.000 2.986 274 F HA 0.459 5.184 4.527 0.329 0.000 0.297 274 F C 0.774 176.556 175.800 -0.030 0.000 1.210 274 F CA -1.008 56.957 58.000 -0.058 0.000 1.346 274 F CB -0.575 38.400 39.000 -0.043 0.000 1.007 274 F HN 0.077 nan 8.300 nan 0.000 0.512 275 I N -0.919 119.676 120.570 0.042 0.000 2.821 275 I HA 0.277 4.644 4.170 0.328 0.000 0.294 275 I C 1.291 177.435 176.117 0.046 0.000 1.210 275 I CA 0.586 61.906 61.300 0.033 0.000 1.430 275 I CB -0.214 37.780 38.000 -0.010 0.000 1.356 275 I HN 0.526 nan 8.210 nan 0.000 0.563 276 G N 3.226 112.054 108.800 0.047 0.000 2.179 276 G HA2 -0.186 3.971 3.960 0.328 0.000 0.260 276 G HA3 -0.186 3.971 3.960 0.328 0.000 0.260 276 G C 0.342 175.273 174.900 0.052 0.000 0.977 276 G CA 0.092 45.217 45.100 0.041 0.000 0.641 276 G HN 1.376 nan 8.290 nan 0.000 0.533 277 A N -0.216 122.645 122.820 0.070 0.000 2.304 277 A HA 0.625 5.142 4.320 0.328 0.000 0.271 277 A C 0.680 178.289 177.584 0.041 0.000 1.091 277 A CA 0.270 52.343 52.037 0.060 0.000 0.812 277 A CB 0.305 19.345 19.000 0.068 0.000 1.056 277 A HN 0.800 nan 8.150 nan 0.000 0.489 278 N N 1.244 119.967 118.700 0.039 0.000 2.374 278 N HA 0.036 4.973 4.740 0.328 0.000 0.269 278 N C -1.753 173.755 175.510 -0.003 0.000 1.310 278 N CA -1.398 51.680 53.050 0.046 0.000 0.877 278 N CB 0.630 39.189 38.487 0.120 0.000 1.096 278 N HN 0.186 nan 8.380 nan 0.000 0.484 279 P HA -0.141 nan 4.420 nan 0.000 0.218 279 P C 1.394 178.682 177.300 -0.020 0.000 1.146 279 P CA 1.120 64.222 63.100 0.003 0.000 0.813 279 P CB 0.255 31.966 31.700 0.019 0.000 0.778 280 L N -1.352 119.872 121.223 0.002 0.000 2.156 280 L HA -0.084 4.453 4.340 0.328 0.000 0.208 280 L C 2.472 179.236 176.870 -0.176 0.000 1.095 280 L CA 1.314 56.176 54.840 0.037 0.000 0.770 280 L CB -1.063 41.089 42.059 0.154 0.000 0.914 280 L HN -0.050 nan 8.230 nan 0.000 0.439 281 A N -0.339 122.183 122.820 -0.496 0.000 1.969 281 A HA -0.106 4.411 4.320 0.328 0.000 0.218 281 A C 2.327 179.616 177.584 -0.492 0.000 1.169 281 A CA 1.301 52.804 52.037 -0.889 0.000 0.635 281 A CB -0.630 17.778 19.000 -0.987 0.000 0.810 281 A HN 0.179 nan 8.150 nan 0.000 0.445 282 V N 0.433 120.180 119.914 -0.278 0.000 2.343 282 V HA -0.269 4.048 4.120 0.328 0.000 0.247 282 V C 2.289 178.282 176.094 -0.170 0.000 1.051 282 V CA 2.494 64.694 62.300 -0.167 0.000 1.036 282 V CB -0.748 31.076 31.823 0.001 0.000 0.654 282 V HN 0.752 nan 8.190 nan 0.000 0.451 283 D N -0.322 119.994 120.400 -0.140 0.000 2.097 283 D HA -0.189 4.648 4.640 0.328 0.000 0.195 283 D C 1.977 178.157 176.300 -0.200 0.000 0.989 283 D CA 1.169 55.109 54.000 -0.100 0.000 0.827 283 D CB -0.103 40.727 40.800 0.050 0.000 0.966 283 D HN 0.269 nan 8.370 nan 0.000 0.456 284 L N 0.254 121.251 121.223 -0.375 0.000 2.083 284 L HA -0.038 4.499 4.340 0.328 0.000 0.209 284 L C 2.041 178.704 176.870 -0.345 0.000 1.083 284 L CA 1.403 55.910 54.840 -0.554 0.000 0.752 284 L CB -0.530 41.083 42.059 -0.744 0.000 0.899 284 L HN 0.217 nan 8.230 nan 0.000 0.433 285 L N -0.717 120.307 121.223 -0.332 0.000 2.079 285 L HA -0.238 4.299 4.340 0.328 0.000 0.210 285 L C 2.511 179.263 176.870 -0.196 0.000 1.081 285 L CA 1.528 56.225 54.840 -0.239 0.000 0.752 285 L CB -0.526 41.361 42.059 -0.286 0.000 0.896 285 L HN 0.378 nan 8.230 nan 0.000 0.433 286 E N -0.087 119.872 120.200 -0.402 0.000 2.150 286 E HA -0.205 4.342 4.350 0.328 0.000 0.193 286 E C 2.034 178.462 176.600 -0.287 0.000 0.985 286 E CA 0.886 56.907 56.400 -0.631 0.000 0.814 286 E CB 0.061 29.348 29.700 -0.688 0.000 0.752 286 E HN 0.465 nan 8.360 nan 0.000 0.466 287 K N -0.141 120.147 120.400 -0.187 0.000 2.366 287 K HA 0.037 4.554 4.320 0.328 0.000 0.198 287 K C 1.931 178.513 176.600 -0.029 0.000 1.044 287 K CA 0.650 56.888 56.287 -0.082 0.000 0.973 287 K CB 0.144 32.607 32.500 -0.061 0.000 0.767 287 K HN 0.120 nan 8.250 nan 0.000 0.475 288 M N 0.076 119.643 119.600 -0.056 0.000 2.429 288 M HA 0.029 4.706 4.480 0.328 0.000 0.265 288 M C 0.847 177.163 176.300 0.025 0.000 1.120 288 M CA 0.962 56.256 55.300 -0.009 0.000 1.173 288 M CB 0.340 32.901 32.600 -0.064 0.000 1.343 288 M HN -0.010 nan 8.290 nan 0.000 0.464 289 L N 2.158 123.365 121.223 -0.026 0.000 2.990 289 L HA 0.209 4.746 4.340 0.328 0.000 0.231 289 L C -0.200 176.858 176.870 0.313 0.000 1.341 289 L CA -0.775 54.017 54.840 -0.079 0.000 1.208 289 L CB -0.559 41.426 42.059 -0.123 0.000 1.571 289 L HN 0.032 nan 8.230 nan 0.000 0.453 290 V N -2.633 117.493 119.914 0.354 0.000 2.481 290 V HA 0.277 4.595 4.120 0.328 0.000 0.286 290 V C 1.238 177.581 176.094 0.415 0.000 1.042 290 V CA -0.640 61.858 62.300 0.331 0.000 0.928 290 V CB 2.210 34.138 31.823 0.175 0.000 0.986 290 V HN 0.343 nan 8.190 nan 0.000 0.462 291 L N 0.794 122.202 121.223 0.309 0.000 2.027 291 L HA 0.037 4.574 4.340 0.328 0.000 0.206 291 L C 1.353 178.306 176.870 0.138 0.000 1.074 291 L CA 1.326 56.293 54.840 0.211 0.000 0.745 291 L CB -0.115 42.050 42.059 0.176 0.000 0.898 291 L HN 0.913 nan 8.230 nan 0.000 0.433 292 D N -0.238 120.220 120.400 0.096 0.000 2.417 292 D HA -0.051 4.786 4.640 0.328 0.000 0.250 292 D C 1.028 177.376 176.300 0.080 0.000 1.166 292 D CA 0.287 54.313 54.000 0.044 0.000 0.881 292 D CB 1.390 42.204 40.800 0.024 0.000 1.164 292 D HN 0.092 nan 8.370 nan 0.000 0.467 293 S N 2.131 117.863 115.700 0.053 0.000 2.548 293 S HA -0.005 4.662 4.470 0.328 0.000 0.215 293 S C 0.882 175.539 174.600 0.095 0.000 0.976 293 S CA -0.160 58.095 58.200 0.091 0.000 0.908 293 S CB 0.279 63.532 63.200 0.090 0.000 0.781 293 S HN 0.379 nan 8.310 nan 0.000 0.519 294 D N 1.696 122.142 120.400 0.077 0.000 2.277 294 D HA 0.091 4.928 4.640 0.328 0.000 0.208 294 D C 1.512 177.860 176.300 0.079 0.000 0.962 294 D CA 0.688 54.745 54.000 0.095 0.000 0.865 294 D CB 0.106 40.963 40.800 0.095 0.000 0.939 294 D HN 0.282 nan 8.370 nan 0.000 0.510 295 K N 0.274 120.720 120.400 0.077 0.000 2.348 295 K HA 0.113 4.630 4.320 0.328 0.000 0.194 295 K C 0.888 177.538 176.600 0.084 0.000 1.052 295 K CA -0.219 56.111 56.287 0.071 0.000 1.004 295 K CB 0.514 33.052 32.500 0.062 0.000 0.873 295 K HN 0.020 nan 8.250 nan 0.000 0.523 296 R N 1.579 122.145 120.500 0.109 0.000 2.585 296 R HA 0.049 4.586 4.340 0.328 0.000 0.275 296 R C 0.195 176.558 176.300 0.105 0.000 1.018 296 R CA -0.002 56.174 56.100 0.126 0.000 1.072 296 R CB 0.119 30.524 30.300 0.175 0.000 0.953 296 R HN 0.079 nan 8.270 nan 0.000 0.419 297 I N 3.659 124.283 120.570 0.091 0.000 2.710 297 I HA -0.074 4.293 4.170 0.328 0.000 0.286 297 I C 0.618 176.797 176.117 0.103 0.000 1.181 297 I CA 0.468 61.819 61.300 0.085 0.000 1.430 297 I CB 0.764 38.802 38.000 0.064 0.000 1.367 297 I HN 0.789 nan 8.210 nan 0.000 0.577 298 T N 3.819 118.435 114.554 0.103 0.000 2.816 298 T HA 0.405 4.952 4.350 0.328 0.000 0.282 298 T C 1.194 175.961 174.700 0.112 0.000 0.993 298 T CA -0.181 61.992 62.100 0.121 0.000 0.994 298 T CB 1.520 70.455 68.868 0.112 0.000 1.025 298 T HN 0.718 nan 8.240 nan 0.000 0.529 299 A N 1.038 123.932 122.820 0.123 0.000 1.892 299 A HA 0.046 4.563 4.320 0.328 0.000 0.218 299 A C 2.627 180.235 177.584 0.040 0.000 1.188 299 A CA 2.308 54.375 52.037 0.051 0.000 0.631 299 A CB -1.625 17.371 19.000 -0.006 0.000 0.822 299 A HN 1.247 nan 8.150 nan 0.000 0.447 300 A N -1.037 121.822 122.820 0.065 0.000 1.855 300 A HA -0.171 4.346 4.320 0.328 0.000 0.215 300 A C 2.100 179.729 177.584 0.076 0.000 1.191 300 A CA 1.626 53.704 52.037 0.068 0.000 0.613 300 A CB -0.693 18.353 19.000 0.077 0.000 0.829 300 A HN 0.610 nan 8.150 nan 0.000 0.442 301 Q N -0.491 119.358 119.800 0.082 0.000 2.152 301 Q HA -0.167 4.370 4.340 0.328 0.000 0.206 301 Q C 2.255 178.323 176.000 0.113 0.000 0.985 301 Q CA 1.674 57.530 55.803 0.088 0.000 0.863 301 Q CB -0.416 28.375 28.738 0.088 0.000 0.904 301 Q HN 0.699 nan 8.270 nan 0.000 0.422 302 A N 0.323 123.214 122.820 0.120 0.000 1.968 302 A HA -0.072 4.446 4.320 0.328 0.000 0.217 302 A C 1.966 179.712 177.584 0.269 0.000 1.169 302 A CA 0.663 52.812 52.037 0.186 0.000 0.638 302 A CB -0.415 18.675 19.000 0.150 0.000 0.812 302 A HN 0.294 nan 8.150 nan 0.000 0.446 303 L N -0.902 120.391 121.223 0.117 0.000 2.191 303 L HA -0.181 4.356 4.340 0.328 0.000 0.212 303 L C 2.707 179.568 176.870 -0.015 0.000 1.103 303 L CA 1.035 55.927 54.840 0.087 0.000 0.769 303 L CB -0.266 41.842 42.059 0.082 0.000 0.908 303 L HN 0.439 nan 8.230 nan 0.000 0.438 304 A N -2.477 120.282 122.820 -0.102 0.000 2.238 304 A HA -0.033 4.484 4.320 0.328 0.000 0.210 304 A C 1.016 178.596 177.584 -0.007 0.000 1.179 304 A CA -0.154 51.697 52.037 -0.309 0.000 0.827 304 A CB -0.507 18.397 19.000 -0.160 0.000 0.856 304 A HN 0.315 nan 8.150 nan 0.000 0.488 305 H N -0.107 119.009 119.070 0.076 0.000 2.852 305 H HA 0.226 4.979 4.556 0.328 0.000 0.362 305 H C 1.445 176.827 175.328 0.089 0.000 1.122 305 H CA 0.532 56.634 56.048 0.090 0.000 1.419 305 H CB 1.034 30.870 29.762 0.124 0.000 1.401 305 H HN 0.164 nan 8.280 nan 0.000 0.609 306 A N 4.839 127.513 122.820 -0.243 0.000 2.125 306 A HA -0.229 4.288 4.320 0.328 0.000 0.219 306 A C 1.947 179.574 177.584 0.071 0.000 1.156 306 A CA 1.015 52.998 52.037 -0.091 0.000 0.671 306 A CB -0.771 18.118 19.000 -0.186 0.000 0.794 306 A HN 0.827 nan 8.150 nan 0.000 0.459 307 Y N -0.455 119.870 120.300 0.043 0.000 2.207 307 Y HA -0.149 4.597 4.550 0.328 0.000 0.287 307 Y C 0.811 176.586 175.900 -0.209 0.000 1.156 307 Y CA 1.137 59.132 58.100 -0.174 0.000 1.182 307 Y CB -0.304 37.872 38.460 -0.473 0.000 0.979 307 Y HN 0.313 nan 8.280 nan 0.000 0.521 308 F N -0.743 119.314 119.950 0.178 0.000 2.730 308 F HA 0.394 5.120 4.527 0.332 0.000 0.295 308 F C 1.857 177.698 175.800 0.068 0.000 1.143 308 F CA 0.057 58.118 58.000 0.103 0.000 1.367 308 F CB -0.891 38.260 39.000 0.251 0.000 0.970 308 F HN 0.059 nan 8.300 nan 0.000 0.514 309 A N -0.139 122.759 122.820 0.130 0.000 1.940 309 A HA -0.269 4.248 4.320 0.328 0.000 0.219 309 A C 2.175 179.747 177.584 -0.021 0.000 1.176 309 A CA 1.732 53.815 52.037 0.076 0.000 0.631 309 A CB -0.435 18.577 19.000 0.020 0.000 0.814 309 A HN 0.381 nan 8.150 nan 0.000 0.446 310 Q N -2.336 117.374 119.800 -0.151 0.000 2.435 310 Q HA -0.022 4.515 4.340 0.328 0.000 0.207 310 Q C 0.821 176.443 176.000 -0.631 0.000 0.956 310 Q CA 1.317 56.878 55.803 -0.402 0.000 0.917 310 Q CB -0.208 28.196 28.738 -0.557 0.000 0.997 310 Q HN 0.781 nan 8.270 nan 0.000 0.497 311 Y N -2.255 117.938 120.300 -0.179 0.000 2.526 311 Y HA 0.192 4.939 4.550 0.329 0.000 0.265 311 Y C 0.516 176.160 175.900 -0.428 0.000 1.092 311 Y CA -0.350 57.497 58.100 -0.421 0.000 1.277 311 Y CB 0.034 38.018 38.460 -0.792 0.000 1.228 311 Y HN 0.090 nan 8.280 nan 0.000 0.507 312 H N 1.893 120.886 119.070 -0.128 0.000 3.004 312 H HA 0.101 4.853 4.556 0.327 0.000 0.316 312 H C -1.016 174.358 175.328 0.078 0.000 1.014 312 H CA 0.712 56.805 56.048 0.076 0.000 1.454 312 H CB 0.668 30.541 29.762 0.184 0.000 1.472 312 H HN 0.155 nan 8.280 nan 0.000 0.571 313 D N 7.558 127.791 120.400 -0.279 0.000 2.479 313 D HA 0.157 4.994 4.640 0.328 0.000 0.246 313 D C -2.047 174.088 176.300 -0.275 0.000 1.336 313 D CA -2.158 51.658 54.000 -0.307 0.000 0.967 313 D CB 1.794 42.544 40.800 -0.083 0.000 1.275 313 D HN 0.311 nan 8.370 nan 0.000 0.577 314 P HA -0.006 nan 4.420 nan 0.000 0.228 314 P C 0.256 177.558 177.300 0.003 0.000 1.151 314 P CA 0.593 63.652 63.100 -0.067 0.000 0.770 314 P CB 0.539 32.248 31.700 0.015 0.000 0.786 315 D N -0.592 119.796 120.400 -0.022 0.000 2.339 315 D HA -0.003 4.834 4.640 0.328 0.000 0.217 315 D C 0.224 176.535 176.300 0.019 0.000 1.050 315 D CA 0.618 54.622 54.000 0.007 0.000 0.856 315 D CB 0.121 40.918 40.800 -0.004 0.000 0.922 315 D HN 0.166 nan 8.370 nan 0.000 0.518 316 D N 0.580 120.997 120.400 0.029 0.000 2.908 316 D HA 0.073 4.910 4.640 0.328 0.000 0.361 316 D C -0.693 175.655 176.300 0.079 0.000 1.416 316 D CA -0.119 53.907 54.000 0.044 0.000 0.796 316 D CB 0.056 40.878 40.800 0.037 0.000 1.185 316 D HN -0.116 nan 8.370 nan 0.000 0.451 317 E N 1.339 121.597 120.200 0.097 0.000 3.666 317 E HA 0.231 4.778 4.350 0.328 0.000 0.230 317 E C -2.428 174.259 176.600 0.146 0.000 1.235 317 E CA -1.466 55.012 56.400 0.129 0.000 1.096 317 E CB 1.400 31.186 29.700 0.144 0.000 1.287 317 E HN 0.221 nan 8.360 nan 0.000 0.406 318 P HA 0.068 nan 4.420 nan 0.000 0.274 318 P C 0.020 177.476 177.300 0.261 0.000 1.237 318 P CA -0.419 62.799 63.100 0.196 0.000 0.793 318 P CB 0.952 32.768 31.700 0.194 0.000 0.977 319 V N -2.095 117.933 119.914 0.190 0.000 2.966 319 V HA 0.867 5.184 4.120 0.328 0.000 0.317 319 V C -0.056 176.078 176.094 0.067 0.000 1.070 319 V CA -1.245 61.118 62.300 0.105 0.000 1.008 319 V CB 0.930 32.776 31.823 0.038 0.000 1.070 319 V HN 0.714 nan 8.190 nan 0.000 0.457 320 A N 1.241 123.904 122.820 -0.263 0.000 2.293 320 A HA 0.581 5.098 4.320 0.328 0.000 0.302 320 A C -0.081 177.460 177.584 -0.071 0.000 1.119 320 A CA -0.520 51.287 52.037 -0.382 0.000 0.823 320 A CB 0.052 18.453 19.000 -0.999 0.000 1.097 320 A HN 0.971 nan 8.150 nan 0.000 0.491 321 D N 1.434 121.837 120.400 0.006 0.000 2.449 321 D HA 0.268 5.105 4.640 0.328 0.000 0.236 321 D C -2.230 174.216 176.300 0.243 0.000 1.149 321 D CA -0.346 53.721 54.000 0.111 0.000 0.878 321 D CB -0.039 40.822 40.800 0.101 0.000 1.198 321 D HN 0.200 nan 8.370 nan 0.000 0.446 322 P HA -0.061 nan 4.420 nan 0.000 0.261 322 P C -0.850 176.575 177.300 0.209 0.000 1.173 322 P CA 0.380 63.575 63.100 0.158 0.000 0.760 322 P CB 0.081 31.841 31.700 0.101 0.000 0.783 323 Y N 2.923 123.176 120.300 -0.078 0.000 2.328 323 Y HA 0.308 4.815 4.550 -0.071 0.000 0.333 323 Y C -0.348 175.482 175.900 -0.116 0.000 0.958 323 Y CA -1.651 56.282 58.100 -0.278 0.000 1.167 323 Y CB 0.839 39.046 38.460 -0.422 0.000 1.151 323 Y HN 0.244 nan 8.280 nan 0.000 0.470 324 D N 4.987 125.100 120.400 -0.478 0.000 2.374 324 D HA 0.087 4.924 4.640 0.328 0.000 0.240 324 D C 0.043 176.046 176.300 -0.494 0.000 1.229 324 D CA 0.009 53.797 54.000 -0.355 0.000 0.895 324 D CB 0.548 41.260 40.800 -0.147 0.000 1.046 324 D HN 0.751 nan 8.370 nan 0.000 0.498 325 Q N 2.046 121.613 119.800 -0.390 0.000 2.165 325 Q HA 0.097 4.634 4.340 0.328 0.000 0.245 325 Q C 0.576 176.369 176.000 -0.345 0.000 0.841 325 Q CA -0.352 55.227 55.803 -0.373 0.000 1.078 325 Q CB 0.210 28.736 28.738 -0.353 0.000 1.169 325 Q HN 0.314 nan 8.270 nan 0.000 0.475 326 S N 0.640 116.257 115.700 -0.138 0.000 2.419 326 S HA -0.218 4.449 4.470 0.328 0.000 0.235 326 S C 1.604 176.185 174.600 -0.030 0.000 1.019 326 S CA 0.963 59.116 58.200 -0.078 0.000 0.982 326 S CB -0.992 62.205 63.200 -0.004 0.000 0.789 326 S HN 0.660 nan 8.310 nan 0.000 0.490 327 F N 2.026 122.045 119.950 0.115 0.000 2.307 327 F HA 0.090 4.795 4.527 0.296 0.000 0.301 327 F C 2.042 178.023 175.800 0.301 0.000 1.076 327 F CA 1.032 59.186 58.000 0.257 0.000 1.383 327 F CB -0.703 38.575 39.000 0.463 0.000 1.055 327 F HN 0.102 nan 8.300 nan 0.000 0.526 328 E N 1.113 120.976 120.200 -0.563 0.000 2.204 328 E HA -0.154 4.393 4.350 0.328 0.000 0.194 328 E C 2.373 178.939 176.600 -0.057 0.000 0.989 328 E CA 1.437 57.599 56.400 -0.396 0.000 0.824 328 E CB -0.351 29.021 29.700 -0.546 0.000 0.756 328 E HN 0.669 nan 8.360 nan 0.000 0.477 329 S N 0.417 116.101 115.700 -0.026 0.000 2.496 329 S HA 0.022 4.689 4.470 0.328 0.000 0.224 329 S C 1.060 175.711 174.600 0.084 0.000 0.996 329 S CA -0.141 58.072 58.200 0.022 0.000 0.927 329 S CB -0.061 63.136 63.200 -0.006 0.000 0.774 329 S HN 0.062 nan 8.310 nan 0.000 0.524 330 R N 2.079 122.670 120.500 0.152 0.000 2.543 330 R HA 0.298 4.835 4.340 0.328 0.000 0.277 330 R C -1.143 175.296 176.300 0.232 0.000 1.074 330 R CA -0.028 56.161 56.100 0.150 0.000 1.076 330 R CB 0.114 30.471 30.300 0.094 0.000 0.993 330 R HN 0.298 nan 8.270 nan 0.000 0.459 331 D N 3.894 124.364 120.400 0.115 0.000 2.460 331 D HA 0.294 5.131 4.640 0.328 0.000 0.232 331 D C -0.162 176.146 176.300 0.013 0.000 1.079 331 D CA -0.193 53.884 54.000 0.129 0.000 0.864 331 D CB 1.225 42.072 40.800 0.079 0.000 1.048 331 D HN 0.232 nan 8.370 nan 0.000 0.523 332 L N 1.103 122.319 121.223 -0.012 0.000 2.303 332 L HA 0.514 5.051 4.340 0.328 0.000 0.266 332 L C 0.406 177.215 176.870 -0.102 0.000 1.011 332 L CA -1.076 53.587 54.840 -0.295 0.000 0.818 332 L CB 1.899 43.340 42.059 -1.029 0.000 1.326 332 L HN 0.035 nan 8.230 nan 0.000 0.435 333 L N 1.102 122.243 121.223 -0.137 0.000 2.466 333 L HA 0.226 4.763 4.340 0.328 0.000 0.257 333 L C 1.342 178.231 176.870 0.031 0.000 1.189 333 L CA -0.250 54.575 54.840 -0.025 0.000 0.813 333 L CB 0.951 42.981 42.059 -0.049 0.000 1.118 333 L HN 0.629 nan 8.230 nan 0.000 0.471 334 I N 0.412 121.043 120.570 0.103 0.000 2.208 334 I HA -0.278 4.089 4.170 0.328 0.000 0.245 334 I C 1.671 177.844 176.117 0.093 0.000 1.097 334 I CA 1.306 62.709 61.300 0.171 0.000 1.363 334 I CB -0.154 37.914 38.000 0.112 0.000 1.051 334 I HN 0.707 nan 8.210 nan 0.000 0.413 335 D N 0.431 120.828 120.400 -0.005 0.000 2.219 335 D HA -0.135 4.702 4.640 0.328 0.000 0.205 335 D C 2.097 178.350 176.300 -0.078 0.000 0.970 335 D CA 0.950 54.914 54.000 -0.060 0.000 0.851 335 D CB 0.012 40.771 40.800 -0.067 0.000 0.943 335 D HN 0.422 nan 8.370 nan 0.000 0.488 336 E N -0.844 119.284 120.200 -0.120 0.000 2.076 336 E HA -0.097 4.450 4.350 0.328 0.000 0.190 336 E C 2.012 178.485 176.600 -0.212 0.000 0.979 336 E CA 0.492 56.762 56.400 -0.216 0.000 0.807 336 E CB -0.106 29.387 29.700 -0.344 0.000 0.761 336 E HN 0.388 nan 8.360 nan 0.000 0.454 337 W N 1.869 123.116 121.300 -0.089 0.000 2.358 337 W HA -0.130 4.720 4.660 0.317 0.000 0.303 337 W C 2.460 178.963 176.519 -0.028 0.000 1.208 337 W CA 0.715 57.996 57.345 -0.107 0.000 1.274 337 W CB 0.042 29.499 29.460 -0.005 0.000 1.138 337 W HN 0.000 nan 8.180 nan 0.000 0.515 338 K N 0.350 120.849 120.400 0.165 0.000 2.032 338 K HA -0.242 4.275 4.320 0.328 0.000 0.209 338 K C 2.301 178.943 176.600 0.071 0.000 1.048 338 K CA 1.899 58.105 56.287 -0.135 0.000 0.927 338 K CB -0.602 31.584 32.500 -0.524 0.000 0.712 338 K HN 0.018 nan 8.250 nan 0.000 0.441 339 S N 0.537 116.260 115.700 0.038 0.000 2.382 339 S HA -0.089 4.578 4.470 0.328 0.000 0.228 339 S C 1.989 176.670 174.600 0.136 0.000 1.027 339 S CA 1.050 59.298 58.200 0.080 0.000 0.991 339 S CB -0.243 62.957 63.200 -0.001 0.000 0.823 339 S HN 0.375 nan 8.310 nan 0.000 0.469 340 L N 0.782 122.049 121.223 0.074 0.000 2.093 340 L HA -0.073 4.464 4.340 0.328 0.000 0.208 340 L C 2.817 179.877 176.870 0.318 0.000 1.085 340 L CA 1.548 56.434 54.840 0.076 0.000 0.755 340 L CB -1.000 40.905 42.059 -0.258 0.000 0.904 340 L HN 0.316 nan 8.230 nan 0.000 0.435 341 T N -1.374 113.437 114.554 0.428 0.000 2.708 341 T HA -0.260 4.287 4.350 0.328 0.000 0.266 341 T C 1.717 176.656 174.700 0.397 0.000 1.037 341 T CA 1.517 63.947 62.100 0.549 0.000 1.146 341 T CB -0.413 68.868 68.868 0.689 0.000 0.865 341 T HN 0.243 nan 8.240 nan 0.000 0.435 342 Y N 2.490 122.900 120.300 0.183 0.000 2.097 342 Y HA -0.222 4.526 4.550 0.331 0.000 0.282 342 Y C 2.132 177.981 175.900 -0.085 0.000 1.152 342 Y CA 1.493 59.469 58.100 -0.206 0.000 1.136 342 Y CB -0.694 37.571 38.460 -0.325 0.000 0.975 342 Y HN 0.164 nan 8.280 nan 0.000 0.498 343 D N 0.036 120.450 120.400 0.023 0.000 2.133 343 D HA -0.206 4.632 4.640 0.328 0.000 0.192 343 D C 2.011 178.307 176.300 -0.007 0.000 1.001 343 D CA 1.813 55.804 54.000 -0.016 0.000 0.844 343 D CB -0.225 40.622 40.800 0.078 0.000 0.944 343 D HN 0.479 nan 8.370 nan 0.000 0.447 344 E N 0.132 120.381 120.200 0.082 0.000 2.208 344 E HA -0.057 4.490 4.350 0.328 0.000 0.193 344 E C 2.415 179.060 176.600 0.075 0.000 0.988 344 E CA 0.105 56.565 56.400 0.100 0.000 0.828 344 E CB 0.012 29.790 29.700 0.130 0.000 0.763 344 E HN 0.189 nan 8.360 nan 0.000 0.478 345 V N 1.204 121.120 119.914 0.002 0.000 2.270 345 V HA -0.238 4.079 4.120 0.328 0.000 0.245 345 V C 2.317 178.394 176.094 -0.029 0.000 1.043 345 V CA 1.335 63.617 62.300 -0.029 0.000 1.014 345 V CB -0.355 31.398 31.823 -0.117 0.000 0.645 345 V HN 0.132 nan 8.190 nan 0.000 0.447 346 I N 1.119 121.581 120.570 -0.181 0.000 2.315 346 I HA -0.173 4.194 4.170 0.328 0.000 0.248 346 I C 2.426 178.530 176.117 -0.021 0.000 1.117 346 I CA 1.852 63.059 61.300 -0.155 0.000 1.404 346 I CB -0.455 37.363 38.000 -0.302 0.000 1.071 346 I HN 0.407 nan 8.210 nan 0.000 0.419 347 S N -0.245 115.462 115.700 0.012 0.000 2.607 347 S HA -0.020 4.647 4.470 0.328 0.000 0.224 347 S C 0.782 175.426 174.600 0.072 0.000 0.969 347 S CA -0.347 57.875 58.200 0.037 0.000 0.927 347 S CB -0.957 62.267 63.200 0.040 0.000 0.772 347 S HN 0.238 nan 8.310 nan 0.000 0.533 348 F N 2.886 122.835 119.950 -0.002 0.000 2.543 348 F HA 0.452 5.167 4.527 0.314 0.000 0.375 348 F C -0.071 175.743 175.800 0.023 0.000 1.075 348 F CA -0.762 57.249 58.000 0.020 0.000 1.225 348 F CB 0.916 39.935 39.000 0.032 0.000 1.099 348 F HN 0.012 nan 8.300 nan 0.000 0.561 349 V N 9.100 128.469 119.914 -0.908 0.000 2.448 349 V HA 0.567 4.884 4.120 0.328 0.000 0.295 349 V C -2.357 173.125 176.094 -1.019 0.000 1.025 349 V CA -2.309 59.574 62.300 -0.695 0.000 0.859 349 V CB 1.270 32.904 31.823 -0.315 0.000 0.988 349 V HN 0.737 nan 8.190 nan 0.000 0.431 350 P HA 0.331 nan 4.420 nan 0.000 0.270 350 P C -2.716 174.480 177.300 -0.173 0.000 1.223 350 P CA -0.901 62.025 63.100 -0.290 0.000 0.785 350 P CB -0.188 31.507 31.700 -0.009 0.000 0.923 351 P HA 0.264 nan 4.420 nan 0.000 0.277 351 P C -2.332 174.967 177.300 -0.002 0.000 1.240 351 P CA -1.441 61.651 63.100 -0.014 0.000 0.798 351 P CB -0.663 31.064 31.700 0.046 0.000 0.979 352 P HA 0.179 nan 4.420 nan 0.000 0.272 352 P C -0.593 176.715 177.300 0.013 0.000 1.230 352 P CA -0.386 62.712 63.100 -0.005 0.000 0.788 352 P CB 0.778 32.472 31.700 -0.010 0.000 0.949 353 L N 0.000 121.229 121.223 0.010 0.000 2.949 353 L HA 0.000 4.537 4.340 0.328 0.000 0.249 353 L CA 0.000 54.852 54.840 0.020 0.000 0.813 353 L CB 0.000 42.065 42.059 0.010 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502