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 2vo3_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.633 174.600 0.055 0.000 1.055 14 S CA 0.000 58.216 58.200 0.027 0.000 1.107 14 S CB 0.000 63.214 63.200 0.022 0.000 0.593 15 V N 2.112 122.048 119.914 0.036 0.000 2.261 15 V HA -0.120 4.433 4.120 0.723 0.000 0.246 15 V C 2.767 178.947 176.094 0.143 0.000 1.047 15 V CA 2.217 64.565 62.300 0.079 0.000 1.015 15 V CB -1.072 30.763 31.823 0.020 0.000 0.642 15 V HN 0.905 nan 8.190 nan 0.000 0.446 16 K N -0.265 120.180 120.400 0.074 0.000 2.059 16 K HA -0.289 4.464 4.320 0.723 0.000 0.212 16 K C 2.186 178.825 176.600 0.065 0.000 1.050 16 K CA 2.263 58.584 56.287 0.056 0.000 0.927 16 K CB -0.229 32.286 32.500 0.026 0.000 0.714 16 K HN 0.595 nan 8.250 nan 0.000 0.447 17 E N -0.250 119.997 120.200 0.078 0.000 2.031 17 E HA -0.209 4.575 4.350 0.723 0.000 0.193 17 E C 1.878 178.540 176.600 0.102 0.000 0.994 17 E CA 1.321 57.766 56.400 0.075 0.000 0.800 17 E CB -0.261 29.485 29.700 0.076 0.000 0.752 17 E HN 0.253 nan 8.360 nan 0.000 0.447 18 F N 1.777 121.734 119.950 0.010 0.000 2.065 18 F HA -0.252 4.703 4.527 0.713 0.000 0.298 18 F C 1.961 177.802 175.800 0.068 0.000 1.112 18 F CA 1.515 59.530 58.000 0.026 0.000 1.212 18 F CB -0.294 38.698 39.000 -0.014 0.000 0.975 18 F HN -0.071 nan 8.300 nan 0.000 0.476 19 L N -0.135 121.070 121.223 -0.030 0.000 2.083 19 L HA -0.187 4.586 4.340 0.723 0.000 0.209 19 L C 2.841 179.626 176.870 -0.142 0.000 1.083 19 L CA 1.095 55.859 54.840 -0.126 0.000 0.752 19 L CB -1.244 40.839 42.059 0.040 0.000 0.899 19 L HN 0.315 nan 8.230 nan 0.000 0.433 20 A N 0.483 123.260 122.820 -0.071 0.000 1.883 20 A HA -0.243 4.510 4.320 0.723 0.000 0.217 20 A C 2.310 179.856 177.584 -0.063 0.000 1.186 20 A CA 1.909 53.914 52.037 -0.053 0.000 0.624 20 A CB -0.345 18.644 19.000 -0.018 0.000 0.822 20 A HN 0.344 nan 8.150 nan 0.000 0.444 21 K N -0.304 120.048 120.400 -0.080 0.000 2.057 21 K HA 0.056 4.809 4.320 0.723 0.000 0.206 21 K C 2.276 178.826 176.600 -0.083 0.000 1.050 21 K CA 0.998 57.247 56.287 -0.063 0.000 0.935 21 K CB -0.329 32.143 32.500 -0.047 0.000 0.715 21 K HN 0.417 nan 8.250 nan 0.000 0.439 22 A N 1.890 124.593 122.820 -0.196 0.000 1.940 22 A HA -0.238 4.516 4.320 0.723 0.000 0.219 22 A C 2.068 179.654 177.584 0.004 0.000 1.176 22 A CA 1.765 53.736 52.037 -0.110 0.000 0.631 22 A CB -0.374 18.513 19.000 -0.189 0.000 0.814 22 A HN 0.223 nan 8.150 nan 0.000 0.446 23 K N -0.079 120.288 120.400 -0.055 0.000 2.057 23 K HA -0.169 4.584 4.320 0.723 0.000 0.207 23 K C 1.893 178.545 176.600 0.086 0.000 1.049 23 K CA 1.609 57.895 56.287 -0.003 0.000 0.931 23 K CB -0.169 32.291 32.500 -0.067 0.000 0.714 23 K HN 0.654 nan 8.250 nan 0.000 0.440 24 E N 0.499 120.725 120.200 0.043 0.000 2.085 24 E HA -0.210 4.574 4.350 0.723 0.000 0.194 24 E C 1.657 178.300 176.600 0.072 0.000 0.994 24 E CA 1.448 57.879 56.400 0.051 0.000 0.801 24 E CB -0.119 29.598 29.700 0.028 0.000 0.743 24 E HN 0.374 nan 8.360 nan 0.000 0.453 25 D N 0.494 120.943 120.400 0.081 0.000 2.084 25 D HA -0.167 4.907 4.640 0.723 0.000 0.194 25 D C 1.683 178.062 176.300 0.132 0.000 0.990 25 D CA 0.816 54.874 54.000 0.096 0.000 0.826 25 D CB -0.492 40.371 40.800 0.105 0.000 0.971 25 D HN 0.092 nan 8.370 nan 0.000 0.453 26 F N 1.335 121.312 119.950 0.045 0.000 2.095 26 F HA -0.153 4.808 4.527 0.722 0.000 0.298 26 F C 2.148 178.009 175.800 0.101 0.000 1.104 26 F CA 1.253 59.291 58.000 0.063 0.000 1.232 26 F CB -0.363 38.628 39.000 -0.015 0.000 0.987 26 F HN -0.107 nan 8.300 nan 0.000 0.475 27 L N 0.182 121.449 121.223 0.074 0.000 2.083 27 L HA -0.240 4.533 4.340 0.723 0.000 0.209 27 L C 2.464 179.337 176.870 0.005 0.000 1.083 27 L CA 1.533 56.386 54.840 0.021 0.000 0.752 27 L CB -0.677 41.450 42.059 0.113 0.000 0.899 27 L HN 0.138 nan 8.230 nan 0.000 0.433 28 K N 0.021 120.421 120.400 0.000 0.000 2.097 28 K HA -0.162 4.592 4.320 0.723 0.000 0.205 28 K C 2.106 178.681 176.600 -0.042 0.000 1.050 28 K CA 1.180 57.464 56.287 -0.005 0.000 0.938 28 K CB 0.003 32.507 32.500 0.007 0.000 0.718 28 K HN 0.304 nan 8.250 nan 0.000 0.442 29 K N -0.032 120.320 120.400 -0.080 0.000 2.116 29 K HA -0.110 4.643 4.320 0.723 0.000 0.203 29 K C 1.869 178.380 176.600 -0.149 0.000 1.052 29 K CA 0.736 56.962 56.287 -0.102 0.000 0.952 29 K CB -0.104 32.346 32.500 -0.083 0.000 0.729 29 K HN 0.342 nan 8.250 nan 0.000 0.446 30 W N 2.671 123.688 121.300 -0.472 0.000 2.338 30 W HA -0.212 4.880 4.660 0.721 0.000 0.304 30 W C 1.069 177.454 176.519 -0.223 0.000 1.212 30 W CA 1.469 58.535 57.345 -0.464 0.000 1.264 30 W CB 0.168 29.188 29.460 -0.733 0.000 1.142 30 W HN 0.039 nan 8.180 nan 0.000 0.512 31 E N -0.339 119.797 120.200 -0.105 0.000 2.285 31 E HA -0.084 4.699 4.350 0.723 0.000 0.194 31 E C 0.404 176.910 176.600 -0.157 0.000 0.997 31 E CA 0.758 57.076 56.400 -0.137 0.000 0.845 31 E CB -0.416 29.288 29.700 0.007 0.000 0.782 31 E HN 0.179 nan 8.360 nan 0.000 0.491 32 N N 0.896 119.514 118.700 -0.137 0.000 2.752 32 N HA 0.191 5.364 4.740 0.723 0.000 0.260 32 N C -2.830 172.610 175.510 -0.117 0.000 1.562 32 N CA -1.453 51.531 53.050 -0.111 0.000 0.788 32 N CB 1.263 39.712 38.487 -0.064 0.000 1.192 32 N HN -0.158 nan 8.380 nan 0.000 0.503 33 P HA 0.141 nan 4.420 nan 0.000 0.271 33 P C -0.518 176.722 177.300 -0.101 0.000 1.216 33 P CA -0.226 62.785 63.100 -0.149 0.000 0.776 33 P CB 0.718 32.296 31.700 -0.203 0.000 0.881 34 A N 2.830 125.600 122.820 -0.084 0.000 2.445 34 A HA 0.333 5.087 4.320 0.723 0.000 0.242 34 A C -0.010 177.541 177.584 -0.055 0.000 1.075 34 A CA 0.266 52.273 52.037 -0.050 0.000 0.777 34 A CB -0.149 18.828 19.000 -0.037 0.000 1.013 34 A HN 0.606 nan 8.150 nan 0.000 0.493 35 Q N 0.934 120.732 119.800 -0.004 0.000 2.309 35 Q HA 0.384 5.157 4.340 0.723 0.000 0.273 35 Q C -0.636 175.426 176.000 0.102 0.000 1.040 35 Q CA -0.565 55.252 55.803 0.025 0.000 0.834 35 Q CB 1.226 29.973 28.738 0.015 0.000 1.345 35 Q HN 0.950 nan 8.270 nan 0.000 0.414 36 N N 1.198 120.006 118.700 0.180 0.000 2.708 36 N HA -0.164 5.009 4.740 0.723 0.000 0.255 36 N C -0.345 175.288 175.510 0.205 0.000 1.046 36 N CA 1.443 54.631 53.050 0.230 0.000 0.715 36 N CB -0.894 37.696 38.487 0.171 0.000 0.895 36 N HN 0.731 nan 8.380 nan 0.000 0.545 37 T N -2.929 111.788 114.554 0.272 0.000 3.069 37 T HA 0.704 5.488 4.350 0.723 0.000 0.252 37 T C 0.616 175.494 174.700 0.297 0.000 1.053 37 T CA 0.414 62.678 62.100 0.273 0.000 0.964 37 T CB 0.532 69.577 68.868 0.296 0.000 1.005 37 T HN 0.666 nan 8.240 nan 0.000 0.532 38 A N 0.306 123.240 122.820 0.189 0.000 2.524 38 A HA 0.710 5.464 4.320 0.723 0.000 0.303 38 A C -1.726 175.492 177.584 -0.610 0.000 1.195 38 A CA -0.888 51.045 52.037 -0.174 0.000 0.651 38 A CB 1.007 19.851 19.000 -0.261 0.000 1.323 38 A HN 0.420 nan 8.150 nan 0.000 0.479 39 H N -0.456 118.038 119.070 -0.961 0.000 2.930 39 H HA 0.412 5.402 4.556 0.723 0.000 0.371 39 H C 0.080 174.879 175.328 -0.882 0.000 1.169 39 H CA -0.415 55.017 56.048 -1.027 0.000 1.157 39 H CB 1.951 31.441 29.762 -0.453 0.000 1.789 39 H HN 0.617 nan 8.280 nan 0.000 0.547 40 L N 2.531 123.192 121.223 -0.937 0.000 2.081 40 L HA -0.141 4.632 4.340 0.723 0.000 0.212 40 L C 1.172 178.085 176.870 0.071 0.000 1.080 40 L CA 2.026 56.694 54.840 -0.287 0.000 0.754 40 L CB -0.490 41.352 42.059 -0.362 0.000 0.893 40 L HN 0.605 nan 8.230 nan 0.000 0.433 41 D N -0.937 119.586 120.400 0.204 0.000 2.371 41 D HA -0.126 4.948 4.640 0.723 0.000 0.221 41 D C 1.864 178.128 176.300 -0.060 0.000 0.986 41 D CA 0.633 54.683 54.000 0.084 0.000 0.899 41 D CB -0.047 40.778 40.800 0.042 0.000 0.902 41 D HN 0.562 nan 8.370 nan 0.000 0.530 42 Q N -0.823 118.875 119.800 -0.170 0.000 2.444 42 Q HA 0.103 4.877 4.340 0.723 0.000 0.206 42 Q C -0.403 175.200 176.000 -0.661 0.000 0.948 42 Q CA 0.310 55.827 55.803 -0.477 0.000 0.946 42 Q CB 0.259 28.590 28.738 -0.678 0.000 1.027 42 Q HN 0.203 nan 8.270 nan 0.000 0.513 43 F N -0.073 119.855 119.950 -0.037 0.000 2.565 43 F HA 0.289 5.250 4.527 0.723 0.000 0.313 43 F C -0.087 175.718 175.800 0.009 0.000 1.091 43 F CA -1.216 56.798 58.000 0.025 0.000 0.915 43 F CB 1.629 40.672 39.000 0.071 0.000 1.208 43 F HN -0.198 nan 8.300 nan 0.000 0.453 44 E N 3.357 123.671 120.200 0.189 0.000 2.146 44 E HA 0.377 5.161 4.350 0.723 0.000 0.282 44 E C -0.761 175.921 176.600 0.136 0.000 0.989 44 E CA -0.712 55.759 56.400 0.118 0.000 0.799 44 E CB 0.841 30.579 29.700 0.063 0.000 1.088 44 E HN 0.600 nan 8.360 nan 0.000 0.397 45 R N 4.238 124.801 120.500 0.104 0.000 2.308 45 R HA 0.294 5.068 4.340 0.723 0.000 0.305 45 R C 0.639 176.971 176.300 0.053 0.000 1.053 45 R CA 0.064 56.209 56.100 0.076 0.000 0.957 45 R CB 0.900 31.239 30.300 0.065 0.000 1.022 45 R HN 0.649 nan 8.270 nan 0.000 0.461 46 I N 1.005 121.593 120.570 0.031 0.000 3.366 46 I HA 0.141 4.745 4.170 0.723 0.000 0.267 46 I C 0.297 176.415 176.117 0.002 0.000 1.149 46 I CA 0.194 61.506 61.300 0.020 0.000 1.436 46 I CB 0.435 38.447 38.000 0.019 0.000 1.379 46 I HN 0.402 nan 8.210 nan 0.000 0.460 47 K N 0.349 120.732 120.400 -0.028 0.000 2.572 47 K HA 0.286 5.039 4.320 0.723 0.000 0.263 47 K C -1.242 175.329 176.600 -0.049 0.000 0.932 47 K CA -0.459 55.815 56.287 -0.022 0.000 0.838 47 K CB 1.922 34.408 32.500 -0.024 0.000 1.366 47 K HN -0.191 nan 8.250 nan 0.000 0.425 48 T N 4.472 119.024 114.554 -0.004 0.000 2.779 48 T HA 0.220 5.004 4.350 0.723 0.000 0.296 48 T C 1.084 175.761 174.700 -0.039 0.000 0.938 48 T CA -0.246 61.832 62.100 -0.037 0.000 1.119 48 T CB 0.403 69.269 68.868 -0.002 0.000 0.891 48 T HN 0.477 nan 8.240 nan 0.000 0.526 49 L N 2.317 123.446 121.223 -0.157 0.000 2.477 49 L HA 0.390 5.164 4.340 0.723 0.000 0.220 49 L C 1.336 178.130 176.870 -0.127 0.000 1.106 49 L CA -0.080 54.672 54.840 -0.147 0.000 0.851 49 L CB 0.013 41.876 42.059 -0.327 0.000 0.994 49 L HN 0.819 nan 8.230 nan 0.000 0.462 50 G N -0.665 107.812 108.800 -0.537 0.000 2.328 50 G HA2 0.408 4.802 3.960 0.723 0.000 0.295 50 G HA3 0.408 4.802 3.960 0.723 0.000 0.295 50 G C -1.246 173.257 174.900 -0.662 0.000 1.413 50 G CA -0.035 44.505 45.100 -0.934 0.000 0.817 50 G HN -0.109 nan 8.290 nan 0.000 0.546 51 T N -2.393 111.845 114.554 -0.527 0.000 2.901 51 T HA 0.913 5.696 4.350 0.723 0.000 0.293 51 T C 0.216 174.791 174.700 -0.208 0.000 1.084 51 T CA 0.060 61.992 62.100 -0.280 0.000 1.008 51 T CB 2.045 70.816 68.868 -0.162 0.000 1.170 51 T HN 1.968 nan 8.240 nan 0.000 0.509 52 G N -0.252 108.411 108.800 -0.228 0.000 2.872 52 G HA2 0.516 4.910 3.960 0.723 0.000 0.285 52 G HA3 0.516 4.910 3.960 0.723 0.000 0.285 52 G C 0.527 175.252 174.900 -0.292 0.000 1.399 52 G CA -0.521 44.398 45.100 -0.301 0.000 0.897 52 G HN 0.649 nan 8.290 nan 0.000 0.502 53 S N -0.857 114.634 115.700 -0.349 0.000 2.399 53 S HA -0.080 4.824 4.470 0.723 0.000 0.231 53 S C 1.204 175.759 174.600 -0.074 0.000 1.022 53 S CA 1.914 60.019 58.200 -0.160 0.000 0.983 53 S CB -0.374 62.806 63.200 -0.033 0.000 0.803 53 S HN 0.608 nan 8.310 nan 0.000 0.480 54 F N -1.089 118.846 119.950 -0.026 0.000 2.791 54 F HA 0.734 5.694 4.527 0.722 0.000 0.316 54 F C 0.519 176.269 175.800 -0.083 0.000 1.134 54 F CA -0.453 57.522 58.000 -0.042 0.000 1.222 54 F CB 0.209 39.193 39.000 -0.026 0.000 1.034 54 F HN 0.110 nan 8.300 nan 0.000 0.516 55 G N 1.228 109.961 108.800 -0.112 0.000 2.348 55 G HA2 0.530 4.923 3.960 0.723 0.000 0.296 55 G HA3 0.530 4.923 3.960 0.723 0.000 0.296 55 G C -1.896 172.918 174.900 -0.144 0.000 1.258 55 G CA -0.929 44.114 45.100 -0.095 0.000 0.868 55 G HN 0.459 nan 8.290 nan 0.000 0.488 56 R N -1.645 118.778 120.500 -0.129 0.000 2.799 56 R HA 0.801 5.574 4.340 0.723 0.000 0.270 56 R C -1.835 174.392 176.300 -0.121 0.000 1.010 56 R CA -0.857 55.158 56.100 -0.141 0.000 0.916 56 R CB 1.881 32.111 30.300 -0.116 0.000 1.228 56 R HN 0.522 nan 8.270 nan 0.000 0.469 57 V N 2.658 122.492 119.914 -0.133 0.000 2.459 57 V HA 0.475 5.029 4.120 0.723 0.000 0.295 57 V C -0.179 175.854 176.094 -0.102 0.000 1.029 57 V CA -0.630 61.616 62.300 -0.090 0.000 0.874 57 V CB 1.589 33.381 31.823 -0.052 0.000 0.985 57 V HN 0.673 nan 8.190 nan 0.000 0.438 58 M N 4.711 124.264 119.600 -0.078 0.000 2.535 58 M HA 0.518 5.432 4.480 0.723 0.000 0.314 58 M C -0.909 175.318 176.300 -0.123 0.000 1.153 58 M CA -0.958 54.287 55.300 -0.092 0.000 0.924 58 M CB 2.227 34.799 32.600 -0.046 0.000 1.710 58 M HN 0.450 nan 8.290 nan 0.000 0.451 59 L N 3.908 125.006 121.223 -0.208 0.000 2.410 59 L HA 0.476 5.249 4.340 0.723 0.000 0.273 59 L C -0.624 176.192 176.870 -0.090 0.000 1.152 59 L CA 0.028 54.695 54.840 -0.287 0.000 0.855 59 L CB 0.626 42.401 42.059 -0.473 0.000 1.129 59 L HN 0.562 nan 8.230 nan 0.000 0.463 60 V N 2.263 122.181 119.914 0.007 0.000 3.102 60 V HA 0.668 5.222 4.120 0.723 0.000 0.312 60 V C -0.819 175.406 176.094 0.218 0.000 1.135 60 V CA -1.094 61.287 62.300 0.135 0.000 1.022 60 V CB 1.836 33.751 31.823 0.154 0.000 1.056 60 V HN 0.839 nan 8.190 nan 0.000 0.436 61 K N 1.200 121.723 120.400 0.207 0.000 2.323 61 K HA 0.464 5.218 4.320 0.723 0.000 0.259 61 K C -1.129 175.611 176.600 0.234 0.000 0.947 61 K CA -0.728 55.595 56.287 0.059 0.000 0.819 61 K CB 1.054 33.482 32.500 -0.121 0.000 1.109 61 K HN 1.068 nan 8.250 nan 0.000 0.429 62 H N 4.842 124.006 119.070 0.156 0.000 2.864 62 H HA 0.105 5.096 4.556 0.725 0.000 0.281 62 H C 0.819 176.075 175.328 -0.121 0.000 1.093 62 H CA 0.373 56.435 56.048 0.023 0.000 1.453 62 H CB 0.598 30.545 29.762 0.308 0.000 1.462 62 H HN 0.704 nan 8.280 nan 0.000 0.480 63 M N 2.905 122.228 119.600 -0.462 0.000 2.175 63 M HA -0.122 4.792 4.480 0.723 0.000 0.264 63 M C 2.002 178.086 176.300 -0.360 0.000 1.063 63 M CA 1.726 56.827 55.300 -0.331 0.000 1.119 63 M CB -0.031 32.403 32.600 -0.277 0.000 1.377 63 M HN 0.778 nan 8.290 nan 0.000 0.415 64 E N -0.312 119.544 120.200 -0.573 0.000 2.268 64 E HA -0.139 4.645 4.350 0.723 0.000 0.195 64 E C 1.515 177.989 176.600 -0.211 0.000 0.995 64 E CA 1.751 57.928 56.400 -0.371 0.000 0.836 64 E CB -0.416 29.061 29.700 -0.371 0.000 0.763 64 E HN 0.585 nan 8.360 nan 0.000 0.491 65 T N -4.129 110.318 114.554 -0.179 0.000 2.971 65 T HA 0.374 5.157 4.350 0.723 0.000 0.252 65 T C 1.638 176.325 174.700 -0.022 0.000 1.022 65 T CA 0.364 62.466 62.100 0.004 0.000 0.980 65 T CB 0.638 69.632 68.868 0.209 0.000 1.044 65 T HN 0.348 nan 8.240 nan 0.000 0.501 66 G N 2.186 110.939 108.800 -0.078 0.000 2.189 66 G HA2 -0.269 4.125 3.960 0.723 0.000 0.267 66 G HA3 -0.269 4.125 3.960 0.723 0.000 0.267 66 G C -0.045 174.747 174.900 -0.180 0.000 0.975 66 G CA 0.030 45.058 45.100 -0.121 0.000 0.644 66 G HN 0.623 nan 8.290 nan 0.000 0.537 67 N N 1.145 119.789 118.700 -0.092 0.000 2.492 67 N HA 0.243 5.417 4.740 0.723 0.000 0.260 67 N C 0.167 175.429 175.510 -0.412 0.000 1.215 67 N CA 0.229 53.145 53.050 -0.224 0.000 0.923 67 N CB 0.246 38.598 38.487 -0.225 0.000 1.092 67 N HN 0.375 nan 8.380 nan 0.000 0.448 68 H N 1.774 120.688 119.070 -0.260 0.000 2.487 68 H HA 0.304 5.293 4.556 0.721 0.000 0.333 68 H C -0.472 174.626 175.328 -0.384 0.000 1.114 68 H CA 0.245 56.176 56.048 -0.194 0.000 1.310 68 H CB 0.718 30.439 29.762 -0.068 0.000 1.462 68 H HN 0.464 nan 8.280 nan 0.000 0.516 69 Y N -0.698 119.738 120.300 0.226 0.000 2.609 69 Y HA 0.449 5.428 4.550 0.715 0.000 0.342 69 Y C -0.154 175.785 175.900 0.065 0.000 1.058 69 Y CA -1.137 57.080 58.100 0.195 0.000 1.055 69 Y CB 1.401 39.983 38.460 0.204 0.000 1.292 69 Y HN 0.678 nan 8.280 nan 0.000 0.476 70 A N 2.421 125.422 122.820 0.301 0.000 2.260 70 A HA 0.634 5.388 4.320 0.723 0.000 0.308 70 A C -0.694 176.944 177.584 0.090 0.000 1.254 70 A CA -0.530 51.595 52.037 0.146 0.000 0.874 70 A CB 0.140 19.271 19.000 0.218 0.000 1.153 70 A HN 0.773 nan 8.150 nan 0.000 0.527 71 M N 3.489 123.094 119.600 0.008 0.000 2.114 71 M HA 0.386 5.299 4.480 0.723 0.000 0.332 71 M C -0.405 175.873 176.300 -0.036 0.000 1.014 71 M CA -0.512 54.760 55.300 -0.048 0.000 0.956 71 M CB 0.761 33.293 32.600 -0.113 0.000 1.551 71 M HN 0.646 nan 8.290 nan 0.000 0.427 72 K N 5.631 126.008 120.400 -0.037 0.000 2.276 72 K HA 0.499 5.252 4.320 0.723 0.000 0.285 72 K C -1.555 174.981 176.600 -0.107 0.000 1.062 72 K CA -0.153 56.103 56.287 -0.052 0.000 0.918 72 K CB 0.582 33.071 32.500 -0.018 0.000 1.055 72 K HN 0.731 nan 8.250 nan 0.000 0.477 73 I N 6.535 127.022 120.570 -0.139 0.000 2.382 73 I HA 0.267 4.870 4.170 0.723 0.000 0.285 73 I C -0.848 175.113 176.117 -0.260 0.000 1.007 73 I CA -0.629 60.508 61.300 -0.271 0.000 1.142 73 I CB 1.145 39.051 38.000 -0.157 0.000 1.289 73 I HN 0.390 nan 8.210 nan 0.000 0.453 74 L N 5.107 126.112 121.223 -0.362 0.000 2.313 74 L HA 0.436 5.210 4.340 0.723 0.000 0.283 74 L C -0.207 176.476 176.870 -0.313 0.000 1.013 74 L CA -0.718 53.993 54.840 -0.214 0.000 0.816 74 L CB 1.640 43.602 42.059 -0.162 0.000 1.236 74 L HN 0.524 nan 8.230 nan 0.000 0.419 75 D N 3.298 123.599 120.400 -0.165 0.000 2.338 75 D HA 0.044 5.118 4.640 0.723 0.000 0.255 75 D C 0.856 177.034 176.300 -0.204 0.000 1.237 75 D CA 0.083 53.982 54.000 -0.168 0.000 0.883 75 D CB 1.209 41.971 40.800 -0.064 0.000 1.087 75 D HN 0.464 nan 8.370 nan 0.000 0.485 76 K N 2.517 122.732 120.400 -0.307 0.000 2.074 76 K HA -0.213 4.541 4.320 0.723 0.000 0.209 76 K C 1.905 178.479 176.600 -0.043 0.000 1.048 76 K CA 1.363 57.447 56.287 -0.337 0.000 0.926 76 K CB 0.158 32.454 32.500 -0.340 0.000 0.713 76 K HN 0.563 nan 8.250 nan 0.000 0.444 77 Q N 0.594 120.379 119.800 -0.025 0.000 2.084 77 Q HA -0.161 4.613 4.340 0.723 0.000 0.202 77 Q C 1.978 177.988 176.000 0.018 0.000 0.978 77 Q CA 1.418 57.231 55.803 0.017 0.000 0.844 77 Q CB -0.030 28.712 28.738 0.008 0.000 0.898 77 Q HN 0.263 nan 8.270 nan 0.000 0.426 78 K N 0.044 120.451 120.400 0.011 0.000 2.097 78 K HA -0.107 4.646 4.320 0.723 0.000 0.206 78 K C 2.115 178.719 176.600 0.007 0.000 1.049 78 K CA 1.199 57.514 56.287 0.048 0.000 0.933 78 K CB -0.071 32.490 32.500 0.102 0.000 0.717 78 K HN 0.018 nan 8.250 nan 0.000 0.442 79 V N 1.136 120.987 119.914 -0.105 0.000 2.287 79 V HA -0.244 4.309 4.120 0.723 0.000 0.248 79 V C 2.292 178.334 176.094 -0.087 0.000 1.053 79 V CA 1.578 63.704 62.300 -0.290 0.000 1.027 79 V CB -0.398 31.258 31.823 -0.279 0.000 0.646 79 V HN 0.084 nan 8.190 nan 0.000 0.447 80 V N -0.375 119.558 119.914 0.031 0.000 2.287 80 V HA -0.308 4.246 4.120 0.723 0.000 0.248 80 V C 2.438 178.529 176.094 -0.005 0.000 1.053 80 V CA 2.188 64.495 62.300 0.011 0.000 1.027 80 V CB -0.734 31.110 31.823 0.034 0.000 0.646 80 V HN 0.515 nan 8.190 nan 0.000 0.447 81 K N -0.386 120.021 120.400 0.012 0.000 2.103 81 K HA -0.100 4.653 4.320 0.723 0.000 0.207 81 K C 1.815 178.434 176.600 0.031 0.000 1.048 81 K CA 1.321 57.621 56.287 0.022 0.000 0.930 81 K CB -0.219 32.303 32.500 0.037 0.000 0.716 81 K HN 0.363 nan 8.250 nan 0.000 0.444 82 L N 0.583 121.828 121.223 0.038 0.000 2.612 82 L HA 0.049 4.822 4.340 0.723 0.000 0.230 82 L C -0.059 176.839 176.870 0.047 0.000 1.140 82 L CA 0.208 55.092 54.840 0.073 0.000 0.896 82 L CB -0.046 42.111 42.059 0.163 0.000 1.065 82 L HN 0.128 nan 8.230 nan 0.000 0.447 83 K N -0.042 120.356 120.400 -0.004 0.000 3.117 83 K HA -0.207 4.547 4.320 0.723 0.000 0.269 83 K C 0.230 176.799 176.600 -0.051 0.000 1.098 83 K CA 0.186 56.454 56.287 -0.032 0.000 0.785 83 K CB -1.002 31.486 32.500 -0.020 0.000 1.242 83 K HN 0.257 nan 8.250 nan 0.000 0.491 84 Q N -0.431 119.329 119.800 -0.066 0.000 2.189 84 Q HA 0.242 5.016 4.340 0.723 0.000 0.221 84 Q C 1.384 177.355 176.000 -0.048 0.000 0.848 84 Q CA 0.038 55.812 55.803 -0.048 0.000 1.007 84 Q CB 0.265 28.917 28.738 -0.144 0.000 1.116 84 Q HN 0.478 nan 8.270 nan 0.000 0.481 85 I N 0.214 120.744 120.570 -0.067 0.000 2.113 85 I HA -0.299 4.305 4.170 0.723 0.000 0.238 85 I C 2.303 178.422 176.117 0.004 0.000 1.070 85 I CA 1.426 62.690 61.300 -0.060 0.000 1.332 85 I CB 0.026 37.855 38.000 -0.286 0.000 1.044 85 I HN 0.173 nan 8.210 nan 0.000 0.402 86 E N 0.473 120.643 120.200 -0.050 0.000 2.106 86 E HA -0.226 4.557 4.350 0.723 0.000 0.192 86 E C 2.081 178.776 176.600 0.158 0.000 0.984 86 E CA 1.596 58.003 56.400 0.012 0.000 0.806 86 E CB -0.191 29.480 29.700 -0.047 0.000 0.750 86 E HN 0.531 nan 8.360 nan 0.000 0.458 87 H N -1.412 117.737 119.070 0.132 0.000 2.387 87 H HA -0.085 4.906 4.556 0.726 0.000 0.299 87 H C 1.797 177.242 175.328 0.196 0.000 1.099 87 H CA 1.417 57.580 56.048 0.192 0.000 1.315 87 H CB 0.171 30.087 29.762 0.256 0.000 1.380 87 H HN 0.166 nan 8.280 nan 0.000 0.513 88 T N 0.715 115.444 114.554 0.292 0.000 2.857 88 T HA -0.059 4.725 4.350 0.723 0.000 0.266 88 T C 2.159 177.053 174.700 0.324 0.000 1.048 88 T CA 0.593 62.856 62.100 0.273 0.000 1.139 88 T CB -0.111 68.873 68.868 0.192 0.000 0.874 88 T HN 0.201 nan 8.240 nan 0.000 0.455 89 L N 1.256 122.662 121.223 0.304 0.000 2.083 89 L HA -0.124 4.650 4.340 0.723 0.000 0.209 89 L C 2.564 179.551 176.870 0.195 0.000 1.083 89 L CA 0.909 55.901 54.840 0.253 0.000 0.752 89 L CB -0.666 41.498 42.059 0.174 0.000 0.899 89 L HN 0.215 nan 8.230 nan 0.000 0.433 90 N N 0.147 118.993 118.700 0.242 0.000 2.069 90 N HA -0.250 4.924 4.740 0.723 0.000 0.191 90 N C 1.746 177.444 175.510 0.313 0.000 1.031 90 N CA 1.492 54.720 53.050 0.296 0.000 0.852 90 N CB -0.266 38.420 38.487 0.331 0.000 1.018 90 N HN 0.409 nan 8.380 nan 0.000 0.423 91 E N 0.937 121.318 120.200 0.301 0.000 2.038 91 E HA -0.215 4.568 4.350 0.723 0.000 0.195 91 E C 1.895 178.630 176.600 0.225 0.000 1.000 91 E CA 1.202 57.789 56.400 0.312 0.000 0.803 91 E CB 0.062 29.934 29.700 0.287 0.000 0.750 91 E HN 0.129 nan 8.360 nan 0.000 0.448 92 K N 0.968 121.457 120.400 0.147 0.000 2.103 92 K HA -0.167 4.587 4.320 0.723 0.000 0.204 92 K C 2.271 178.842 176.600 -0.048 0.000 1.052 92 K CA 1.136 57.405 56.287 -0.030 0.000 0.945 92 K CB -0.227 32.089 32.500 -0.307 0.000 0.722 92 K HN 0.052 nan 8.250 nan 0.000 0.443 93 R N 0.467 120.971 120.500 0.007 0.000 2.075 93 R HA -0.030 4.743 4.340 0.723 0.000 0.232 93 R C 2.437 178.851 176.300 0.190 0.000 1.126 93 R CA 1.207 57.299 56.100 -0.014 0.000 0.963 93 R CB -0.172 30.049 30.300 -0.132 0.000 0.858 93 R HN 0.186 nan 8.270 nan 0.000 0.435 94 I N 0.577 121.373 120.570 0.377 0.000 2.163 94 I HA -0.296 4.307 4.170 0.723 0.000 0.240 94 I C 2.215 178.527 176.117 0.325 0.000 1.081 94 I CA 1.174 62.786 61.300 0.521 0.000 1.353 94 I CB -0.187 38.159 38.000 0.576 0.000 1.054 94 I HN 0.216 nan 8.210 nan 0.000 0.407 95 L N 0.514 121.826 121.223 0.147 0.000 2.131 95 L HA -0.223 4.550 4.340 0.723 0.000 0.210 95 L C 2.620 179.496 176.870 0.011 0.000 1.092 95 L CA 1.183 56.010 54.840 -0.023 0.000 0.759 95 L CB -0.477 41.516 42.059 -0.111 0.000 0.903 95 L HN 0.415 nan 8.230 nan 0.000 0.435 96 Q N -0.327 119.481 119.800 0.013 0.000 2.369 96 Q HA -0.064 4.709 4.340 0.723 0.000 0.206 96 Q C 1.698 177.714 176.000 0.025 0.000 0.963 96 Q CA 1.478 57.270 55.803 -0.017 0.000 0.894 96 Q CB -0.278 28.416 28.738 -0.072 0.000 0.965 96 Q HN 0.314 nan 8.270 nan 0.000 0.475 97 A N 0.590 123.471 122.820 0.103 0.000 2.197 97 A HA 0.363 5.116 4.320 0.723 0.000 0.210 97 A C 0.900 178.689 177.584 0.342 0.000 1.180 97 A CA 0.269 52.373 52.037 0.111 0.000 0.846 97 A CB 0.024 18.956 19.000 -0.113 0.000 0.884 97 A HN 0.333 nan 8.150 nan 0.000 0.487 98 V N -1.711 118.433 119.914 0.383 0.000 3.170 98 V HA 0.611 5.165 4.120 0.723 0.000 0.309 98 V C -0.384 175.889 176.094 0.300 0.000 1.071 98 V CA -0.902 61.677 62.300 0.465 0.000 1.063 98 V CB 1.396 33.484 31.823 0.442 0.000 1.123 98 V HN 0.325 nan 8.190 nan 0.000 0.464 99 N N 0.800 119.691 118.700 0.318 0.000 2.648 99 N HA 0.444 5.617 4.740 0.723 0.000 0.272 99 N C -2.137 173.402 175.510 0.047 0.000 1.118 99 N CA -0.185 52.951 53.050 0.144 0.000 0.973 99 N CB 1.828 40.398 38.487 0.137 0.000 1.565 99 N HN 0.815 nan 8.380 nan 0.000 0.542 100 F N 3.846 123.640 119.950 -0.259 0.000 2.708 100 F HA 0.440 5.378 4.527 0.685 0.000 0.309 100 F C -1.931 173.637 175.800 -0.388 0.000 1.120 100 F CA -1.332 56.417 58.000 -0.418 0.000 0.978 100 F CB 1.807 40.368 39.000 -0.731 0.000 1.283 100 F HN 0.225 nan 8.300 nan 0.000 0.439 101 P HA -0.062 nan 4.420 nan 0.000 0.222 101 P C 0.434 177.227 177.300 -0.845 0.000 1.147 101 P CA 1.466 63.899 63.100 -1.111 0.000 0.790 101 P CB -0.009 30.605 31.700 -1.810 0.000 0.780 102 F N -1.830 118.068 119.950 -0.088 0.000 2.647 102 F HA 0.298 4.872 4.527 0.079 0.000 0.300 102 F C 0.765 176.645 175.800 0.134 0.000 1.106 102 F CA -0.518 57.522 58.000 0.067 0.000 1.313 102 F CB -0.482 38.599 39.000 0.134 0.000 1.007 102 F HN -0.224 nan 8.300 nan 0.000 0.536 103 L N -0.014 121.321 121.223 0.186 0.000 2.333 103 L HA 0.548 5.321 4.340 0.723 0.000 0.269 103 L C 0.271 177.177 176.870 0.059 0.000 1.010 103 L CA -0.905 54.022 54.840 0.145 0.000 0.818 103 L CB 2.219 44.363 42.059 0.141 0.000 1.306 103 L HN 0.006 nan 8.230 nan 0.000 0.430 104 T N -1.398 113.179 114.554 0.037 0.000 3.145 104 T HA 0.375 5.158 4.350 0.723 0.000 0.362 104 T C -0.220 174.462 174.700 -0.030 0.000 1.340 104 T CA -1.048 61.069 62.100 0.028 0.000 1.069 104 T CB 0.150 69.064 68.868 0.078 0.000 1.129 104 T HN 0.478 nan 8.240 nan 0.000 0.585 105 K N 3.126 123.507 120.400 -0.031 0.000 2.230 105 K HA 0.364 5.118 4.320 0.723 0.000 0.253 105 K C -0.015 176.551 176.600 -0.058 0.000 1.008 105 K CA -0.768 55.491 56.287 -0.048 0.000 0.910 105 K CB 0.131 32.624 32.500 -0.011 0.000 0.994 105 K HN 0.537 nan 8.250 nan 0.000 0.495 106 L N 2.790 123.969 121.223 -0.073 0.000 2.477 106 L HA 0.006 4.779 4.340 0.723 0.000 0.272 106 L C 1.147 177.909 176.870 -0.180 0.000 1.157 106 L CA -0.062 54.719 54.840 -0.097 0.000 0.889 106 L CB 0.449 42.459 42.059 -0.082 0.000 1.158 106 L HN 0.719 nan 8.230 nan 0.000 0.473 107 E N 3.131 123.157 120.200 -0.290 0.000 2.076 107 E HA 0.071 4.855 4.350 0.723 0.000 0.190 107 E C -0.275 175.731 176.600 -0.989 0.000 0.979 107 E CA 1.100 57.107 56.400 -0.656 0.000 0.807 107 E CB 0.192 29.387 29.700 -0.842 0.000 0.761 107 E HN 0.383 nan 8.360 nan 0.000 0.454 108 F N -0.732 119.158 119.950 -0.100 0.000 2.626 108 F HA 0.367 5.330 4.527 0.726 0.000 0.311 108 F C -0.123 175.702 175.800 0.043 0.000 1.088 108 F CA -1.123 56.894 58.000 0.028 0.000 0.949 108 F CB 1.851 40.947 39.000 0.160 0.000 1.322 108 F HN -0.292 nan 8.300 nan 0.000 0.461 109 S N 1.268 117.163 115.700 0.325 0.000 2.564 109 S HA 0.942 5.846 4.470 0.723 0.000 0.274 109 S C -1.357 173.490 174.600 0.412 0.000 1.124 109 S CA -0.670 57.649 58.200 0.197 0.000 0.869 109 S CB 2.321 65.509 63.200 -0.020 0.000 1.105 109 S HN 0.914 nan 8.310 nan 0.000 0.472 110 F N -1.246 118.918 119.950 0.356 0.000 2.817 110 F HA 0.837 5.798 4.527 0.723 0.000 0.317 110 F C -1.443 174.598 175.800 0.401 0.000 1.168 110 F CA -1.109 57.081 58.000 0.317 0.000 0.911 110 F CB 1.006 40.098 39.000 0.153 0.000 1.337 110 F HN 0.895 nan 8.300 nan 0.000 0.464 111 K N -0.154 120.518 120.400 0.453 0.000 2.512 111 K HA 0.748 5.502 4.320 0.723 0.000 0.263 111 K C -2.149 174.624 176.600 0.288 0.000 0.966 111 K CA -0.705 55.728 56.287 0.245 0.000 0.851 111 K CB 2.966 35.462 32.500 -0.007 0.000 1.395 111 K HN 0.792 nan 8.250 nan 0.000 0.440 112 D N -0.516 120.020 120.400 0.227 0.000 2.846 112 D HA 0.153 5.227 4.640 0.723 0.000 0.273 112 D C 0.270 176.613 176.300 0.072 0.000 1.145 112 D CA -0.671 53.422 54.000 0.155 0.000 1.091 112 D CB 0.075 40.977 40.800 0.171 0.000 1.364 112 D HN 0.648 nan 8.370 nan 0.000 0.613 113 N N -1.010 117.728 118.700 0.064 0.000 2.149 113 N HA -0.119 5.055 4.740 0.723 0.000 0.188 113 N C 1.129 176.639 175.510 0.001 0.000 1.019 113 N CA 1.360 54.431 53.050 0.036 0.000 0.857 113 N CB 0.019 38.530 38.487 0.040 0.000 0.997 113 N HN 0.209 nan 8.380 nan 0.000 0.426 114 S N -0.661 115.032 115.700 -0.011 0.000 2.545 114 S HA 0.178 5.082 4.470 0.723 0.000 0.232 114 S C 0.178 174.675 174.600 -0.172 0.000 1.070 114 S CA -0.085 58.079 58.200 -0.061 0.000 0.923 114 S CB 0.391 63.575 63.200 -0.027 0.000 0.806 114 S HN 0.246 nan 8.310 nan 0.000 0.506 115 N N 0.588 119.148 118.700 -0.234 0.000 2.380 115 N HA 0.533 5.706 4.740 0.723 0.000 0.290 115 N C -1.385 173.688 175.510 -0.730 0.000 1.236 115 N CA -0.450 52.282 53.050 -0.529 0.000 0.780 115 N CB 1.420 39.467 38.487 -0.733 0.000 1.438 115 N HN 0.064 nan 8.380 nan 0.000 0.491 116 L N 1.109 121.766 121.223 -0.945 0.000 2.325 116 L HA 0.518 5.292 4.340 0.723 0.000 0.278 116 L C -1.062 175.203 176.870 -1.009 0.000 1.023 116 L CA -0.752 53.461 54.840 -1.046 0.000 0.811 116 L CB 0.700 41.962 42.059 -1.328 0.000 1.249 116 L HN 0.414 nan 8.230 nan 0.000 0.431 117 Y N 2.313 122.306 120.300 -0.512 0.000 2.391 117 Y HA 0.631 5.613 4.550 0.721 0.000 0.341 117 Y C -0.193 175.479 175.900 -0.379 0.000 0.965 117 Y CA -0.665 57.073 58.100 -0.603 0.000 1.067 117 Y CB 2.079 39.727 38.460 -1.353 0.000 1.199 117 Y HN 0.397 nan 8.280 nan 0.000 0.450 118 M N 3.988 123.532 119.600 -0.093 0.000 2.263 118 M HA 0.563 5.477 4.480 0.723 0.000 0.295 118 M C -1.548 174.719 176.300 -0.055 0.000 1.028 118 M CA -0.867 54.418 55.300 -0.026 0.000 0.921 118 M CB 2.188 34.820 32.600 0.052 0.000 1.601 118 M HN 0.308 nan 8.290 nan 0.000 0.440 119 V N 4.544 124.434 119.914 -0.041 0.000 2.384 119 V HA 0.604 5.157 4.120 0.723 0.000 0.287 119 V C -0.287 175.778 176.094 -0.048 0.000 1.020 119 V CA -0.352 61.915 62.300 -0.054 0.000 0.850 119 V CB 1.647 33.441 31.823 -0.048 0.000 0.987 119 V HN 0.911 nan 8.190 nan 0.000 0.436 120 M N 2.245 121.872 119.600 0.045 0.000 2.658 120 M HA 0.475 5.388 4.480 0.723 0.000 0.295 120 M C -0.108 176.371 176.300 0.297 0.000 1.248 120 M CA -0.630 54.732 55.300 0.103 0.000 0.843 120 M CB 2.359 35.016 32.600 0.095 0.000 1.749 120 M HN 0.694 nan 8.290 nan 0.000 0.464 121 E N 1.239 121.605 120.200 0.277 0.000 2.529 121 E HA -0.107 4.677 4.350 0.723 0.000 0.259 121 E C -1.586 175.207 176.600 0.320 0.000 0.966 121 E CA 0.162 56.754 56.400 0.320 0.000 0.937 121 E CB 0.558 30.364 29.700 0.177 0.000 0.923 121 E HN 0.454 nan 8.360 nan 0.000 0.468 122 Y N 3.606 124.011 120.300 0.175 0.000 2.359 122 Y HA 0.370 5.361 4.550 0.735 0.000 0.334 122 Y C -0.594 175.388 175.900 0.137 0.000 1.058 122 Y CA -1.037 57.149 58.100 0.142 0.000 1.244 122 Y CB 0.908 39.431 38.460 0.105 0.000 1.187 122 Y HN 0.479 nan 8.280 nan 0.000 0.510 123 A N 9.728 132.471 122.820 -0.127 0.000 2.341 123 A HA 0.412 5.166 4.320 0.723 0.000 0.326 123 A C -2.034 175.317 177.584 -0.388 0.000 1.402 123 A CA -1.520 50.411 52.037 -0.176 0.000 0.957 123 A CB 0.124 19.183 19.000 0.098 0.000 1.151 123 A HN 0.699 nan 8.150 nan 0.000 0.533 124 P HA -0.043 nan 4.420 nan 0.000 0.229 124 P C 1.337 178.877 177.300 0.400 0.000 1.160 124 P CA 1.317 64.256 63.100 -0.269 0.000 0.777 124 P CB 0.199 31.682 31.700 -0.362 0.000 0.814 125 G N -0.454 108.543 108.800 0.328 0.000 2.744 125 G HA2 0.273 4.666 3.960 0.723 0.000 0.211 125 G HA3 0.273 4.666 3.960 0.723 0.000 0.211 125 G C 0.870 175.876 174.900 0.175 0.000 1.143 125 G CA 0.471 45.764 45.100 0.322 0.000 0.788 125 G HN 0.606 nan 8.290 nan 0.000 0.534 126 G N -0.213 108.489 108.800 -0.162 0.000 2.741 126 G HA2 -0.196 4.198 3.960 0.723 0.000 0.222 126 G HA3 -0.196 4.198 3.960 0.723 0.000 0.222 126 G C -0.369 174.440 174.900 -0.152 0.000 1.364 126 G CA -0.379 44.270 45.100 -0.751 0.000 0.866 126 G HN 0.465 nan 8.290 nan 0.000 0.555 127 E N -0.158 119.972 120.200 -0.118 0.000 2.354 127 E HA 0.307 5.090 4.350 0.723 0.000 0.269 127 E C 1.696 178.441 176.600 0.242 0.000 1.036 127 E CA -0.016 56.447 56.400 0.106 0.000 0.876 127 E CB 1.074 30.868 29.700 0.157 0.000 1.009 127 E HN 0.565 nan 8.360 nan 0.000 0.416 128 M N 3.947 123.674 119.600 0.211 0.000 2.106 128 M HA -0.221 4.693 4.480 0.723 0.000 0.259 128 M C 1.797 178.252 176.300 0.259 0.000 1.068 128 M CA 1.660 57.094 55.300 0.223 0.000 1.100 128 M CB -0.153 32.479 32.600 0.053 0.000 1.351 128 M HN 0.727 nan 8.290 nan 0.000 0.404 129 F N 0.933 120.925 119.950 0.069 0.000 2.085 129 F HA -0.324 4.632 4.527 0.717 0.000 0.299 129 F C 2.166 177.963 175.800 -0.006 0.000 1.096 129 F CA 2.467 60.481 58.000 0.024 0.000 1.227 129 F CB -0.770 38.243 39.000 0.021 0.000 0.983 129 F HN 0.207 nan 8.300 nan 0.000 0.482 130 S N -0.478 115.223 115.700 0.001 0.000 2.359 130 S HA -0.238 4.666 4.470 0.723 0.000 0.224 130 S C 1.853 176.262 174.600 -0.319 0.000 1.035 130 S CA 1.487 59.549 58.200 -0.231 0.000 1.018 130 S CB -0.703 62.348 63.200 -0.250 0.000 0.876 130 S HN 0.581 nan 8.310 nan 0.000 0.448 131 H N 0.006 119.043 119.070 -0.056 0.000 2.403 131 H HA 0.096 5.087 4.556 0.725 0.000 0.298 131 H C 2.219 177.516 175.328 -0.051 0.000 1.059 131 H CA 0.987 57.005 56.048 -0.051 0.000 1.363 131 H CB -0.458 29.293 29.762 -0.018 0.000 1.410 131 H HN 0.230 nan 8.280 nan 0.000 0.528 132 L N 1.365 122.591 121.223 0.005 0.000 2.017 132 L HA -0.120 4.653 4.340 0.723 0.000 0.208 132 L C 2.444 179.093 176.870 -0.368 0.000 1.073 132 L CA 1.423 56.040 54.840 -0.372 0.000 0.745 132 L CB -0.287 41.473 42.059 -0.499 0.000 0.894 132 L HN -0.045 nan 8.230 nan 0.000 0.432 133 R N -0.363 119.885 120.500 -0.420 0.000 2.081 133 R HA -0.145 4.629 4.340 0.723 0.000 0.235 133 R C 2.400 178.546 176.300 -0.257 0.000 1.131 133 R CA 1.615 57.474 56.100 -0.401 0.000 0.960 133 R CB -0.776 29.150 30.300 -0.623 0.000 0.856 133 R HN 0.445 nan 8.270 nan 0.000 0.436 134 R N 0.695 121.061 120.500 -0.223 0.000 2.066 134 R HA -0.019 4.755 4.340 0.723 0.000 0.232 134 R C 2.263 178.499 176.300 -0.107 0.000 1.131 134 R CA 1.348 57.361 56.100 -0.146 0.000 0.955 134 R CB -0.199 30.021 30.300 -0.134 0.000 0.851 134 R HN 0.139 nan 8.270 nan 0.000 0.432 135 I N -0.520 119.995 120.570 -0.093 0.000 2.761 135 I HA 0.004 4.608 4.170 0.723 0.000 0.261 135 I C 1.734 177.801 176.117 -0.082 0.000 1.198 135 I CA 0.972 62.238 61.300 -0.057 0.000 1.482 135 I CB 0.061 38.070 38.000 0.016 0.000 1.100 135 I HN 0.670 nan 8.210 nan 0.000 0.445 136 G N 1.707 110.423 108.800 -0.141 0.000 3.400 136 G HA2 -0.253 4.141 3.960 0.723 0.000 0.209 136 G HA3 -0.253 4.141 3.960 0.723 0.000 0.209 136 G C 0.500 175.277 174.900 -0.204 0.000 1.411 136 G CA 0.116 45.132 45.100 -0.140 0.000 0.917 136 G HN 0.486 nan 8.290 nan 0.000 0.570 137 R N -0.804 119.580 120.500 -0.194 0.000 2.734 137 R HA 0.740 5.514 4.340 0.723 0.000 0.271 137 R C -0.988 175.238 176.300 -0.124 0.000 1.021 137 R CA -0.983 54.962 56.100 -0.258 0.000 0.893 137 R CB 0.706 30.920 30.300 -0.143 0.000 1.244 137 R HN 0.263 nan 8.270 nan 0.000 0.464 141 P HA -0.181 nan 4.420 nan 0.000 0.216 141 P C 1.109 178.337 177.300 -0.119 0.000 1.150 141 P CA 1.397 64.389 63.100 -0.180 0.000 0.837 141 P CB -0.056 31.540 31.700 -0.173 0.000 0.786 142 H N -0.625 118.332 119.070 -0.187 0.000 2.321 142 H HA -0.082 4.903 4.556 0.715 0.000 0.300 142 H C 1.906 177.109 175.328 -0.207 0.000 1.087 142 H CA 1.172 57.038 56.048 -0.303 0.000 1.319 142 H CB -0.158 29.434 29.762 -0.284 0.000 1.379 142 H HN -0.008 nan 8.280 nan 0.000 0.501 143 A N 1.277 124.213 122.820 0.193 0.000 1.877 143 A HA -0.216 4.537 4.320 0.723 0.000 0.216 143 A C 2.380 180.154 177.584 0.315 0.000 1.186 143 A CA 1.655 53.896 52.037 0.340 0.000 0.620 143 A CB -0.721 18.502 19.000 0.371 0.000 0.822 143 A HN 0.509 nan 8.150 nan 0.000 0.443 144 R N -1.562 118.999 120.500 0.101 0.000 2.096 144 R HA -0.180 4.594 4.340 0.723 0.000 0.235 144 R C 1.981 178.278 176.300 -0.005 0.000 1.127 144 R CA 1.893 57.885 56.100 -0.181 0.000 0.968 144 R CB -0.505 29.245 30.300 -0.916 0.000 0.861 144 R HN 0.500 nan 8.270 nan 0.000 0.440 145 F N 0.700 120.515 119.950 -0.226 0.000 2.095 145 F HA -0.269 4.714 4.527 0.760 0.000 0.298 145 F C 1.499 177.192 175.800 -0.178 0.000 1.104 145 F CA 1.604 59.426 58.000 -0.297 0.000 1.232 145 F CB -0.465 38.235 39.000 -0.500 0.000 0.987 145 F HN 0.003 nan 8.300 nan 0.000 0.475 146 Y N 0.488 120.771 120.300 -0.028 0.000 2.163 146 Y HA -0.025 4.947 4.550 0.703 0.000 0.288 146 Y C 2.687 178.545 175.900 -0.068 0.000 1.136 146 Y CA 0.713 58.739 58.100 -0.124 0.000 1.147 146 Y CB -1.662 36.853 38.460 0.091 0.000 0.987 146 Y HN 0.169 nan 8.280 nan 0.000 0.509 147 A N 0.325 123.321 122.820 0.294 0.000 1.908 147 A HA -0.190 4.563 4.320 0.723 0.000 0.218 147 A C 2.535 180.315 177.584 0.326 0.000 1.181 147 A CA 2.220 54.481 52.037 0.373 0.000 0.627 147 A CB -1.310 18.067 19.000 0.628 0.000 0.818 147 A HN 0.406 nan 8.150 nan 0.000 0.445 148 A N -0.625 122.355 122.820 0.268 0.000 1.892 148 A HA -0.288 4.466 4.320 0.723 0.000 0.218 148 A C 2.120 179.775 177.584 0.119 0.000 1.188 148 A CA 1.924 54.052 52.037 0.153 0.000 0.631 148 A CB -0.695 18.183 19.000 -0.203 0.000 0.822 148 A HN 0.687 nan 8.150 nan 0.000 0.447 149 Q N -0.811 118.864 119.800 -0.207 0.000 2.124 149 Q HA -0.115 4.659 4.340 0.723 0.000 0.202 149 Q C 1.964 177.816 176.000 -0.246 0.000 0.977 149 Q CA 1.242 56.719 55.803 -0.543 0.000 0.850 149 Q CB -0.270 27.832 28.738 -1.060 0.000 0.901 149 Q HN 0.625 nan 8.270 nan 0.000 0.429 150 I N 0.044 120.512 120.570 -0.170 0.000 2.252 150 I HA -0.188 4.416 4.170 0.723 0.000 0.245 150 I C 2.270 178.245 176.117 -0.237 0.000 1.102 150 I CA 0.988 62.108 61.300 -0.300 0.000 1.385 150 I CB -1.170 36.615 38.000 -0.358 0.000 1.064 150 I HN 0.051 nan 8.210 nan 0.000 0.414 151 V N 1.086 121.044 119.914 0.073 0.000 2.343 151 V HA -0.253 4.301 4.120 0.723 0.000 0.247 151 V C 2.626 178.866 176.094 0.245 0.000 1.051 151 V CA 1.548 64.003 62.300 0.259 0.000 1.036 151 V CB -0.513 31.415 31.823 0.174 0.000 0.654 151 V HN 0.317 nan 8.190 nan 0.000 0.451 152 L N -0.550 120.838 121.223 0.275 0.000 2.056 152 L HA -0.148 4.626 4.340 0.723 0.000 0.207 152 L C 2.623 179.715 176.870 0.370 0.000 1.078 152 L CA 1.890 56.974 54.840 0.407 0.000 0.749 152 L CB -0.953 41.517 42.059 0.685 0.000 0.901 152 L HN 0.345 nan 8.230 nan 0.000 0.433 153 T N -0.368 114.398 114.554 0.354 0.000 2.746 153 T HA -0.135 4.648 4.350 0.723 0.000 0.267 153 T C 1.699 176.464 174.700 0.107 0.000 1.039 153 T CA 1.196 63.412 62.100 0.193 0.000 1.142 153 T CB -0.231 68.792 68.868 0.258 0.000 0.866 153 T HN 0.052 nan 8.240 nan 0.000 0.444 154 F N 1.505 121.347 119.950 -0.180 0.000 2.146 154 F HA 0.077 5.048 4.527 0.739 0.000 0.298 154 F C 2.471 177.998 175.800 -0.455 0.000 1.096 154 F CA 0.241 57.903 58.000 -0.563 0.000 1.275 154 F CB -1.037 37.438 39.000 -0.876 0.000 1.008 154 F HN 0.269 nan 8.300 nan 0.000 0.480 155 E N -0.578 119.717 120.200 0.159 0.000 2.049 155 E HA -0.325 4.458 4.350 0.723 0.000 0.198 155 E C 2.288 178.910 176.600 0.038 0.000 1.007 155 E CA 1.736 58.233 56.400 0.162 0.000 0.809 155 E CB -0.521 29.279 29.700 0.167 0.000 0.749 155 E HN 0.409 nan 8.360 nan 0.000 0.450 156 Y N 1.070 121.250 120.300 -0.199 0.000 2.070 156 Y HA -0.257 4.742 4.550 0.747 0.000 0.280 156 Y C 2.015 177.750 175.900 -0.275 0.000 1.148 156 Y CA 2.049 59.938 58.100 -0.353 0.000 1.125 156 Y CB -0.473 37.390 38.460 -0.995 0.000 0.975 156 Y HN 0.035 nan 8.280 nan 0.000 0.492 157 L N -0.651 120.414 121.223 -0.263 0.000 2.012 157 L HA -0.303 4.470 4.340 0.723 0.000 0.210 157 L C 2.505 179.228 176.870 -0.245 0.000 1.073 157 L CA 2.023 56.684 54.840 -0.298 0.000 0.748 157 L CB -0.926 41.076 42.059 -0.094 0.000 0.891 157 L HN 0.400 nan 8.230 nan 0.000 0.431 158 H N -0.957 117.981 119.070 -0.219 0.000 2.387 158 H HA -0.142 4.854 4.556 0.734 0.000 0.299 158 H C 2.561 177.772 175.328 -0.195 0.000 1.090 158 H CA 1.107 57.045 56.048 -0.184 0.000 1.332 158 H CB 0.088 29.811 29.762 -0.065 0.000 1.386 158 H HN 0.428 nan 8.280 nan 0.000 0.516 159 S N 1.036 116.686 115.700 -0.083 0.000 2.419 159 S HA -0.093 4.810 4.470 0.723 0.000 0.233 159 S C 1.738 176.170 174.600 -0.281 0.000 1.016 159 S CA 0.735 58.845 58.200 -0.151 0.000 0.974 159 S CB -0.398 62.716 63.200 -0.144 0.000 0.786 159 S HN 0.350 nan 8.310 nan 0.000 0.492 160 L N 1.402 122.350 121.223 -0.457 0.000 2.612 160 L HA 0.171 4.944 4.340 0.723 0.000 0.230 160 L C -0.097 176.478 176.870 -0.492 0.000 1.140 160 L CA 0.126 54.583 54.840 -0.639 0.000 0.896 160 L CB -0.708 40.639 42.059 -1.185 0.000 1.065 160 L HN 0.222 nan 8.230 nan 0.000 0.447 161 D N 0.197 120.412 120.400 -0.309 0.000 2.945 161 D HA -0.179 4.895 4.640 0.723 0.000 0.225 161 D C -0.039 176.120 176.300 -0.234 0.000 1.158 161 D CA 0.759 54.617 54.000 -0.236 0.000 0.805 161 D CB -1.416 39.256 40.800 -0.213 0.000 1.098 161 D HN 0.319 nan 8.370 nan 0.000 0.426 162 L N 0.642 121.726 121.223 -0.232 0.000 2.307 162 L HA 0.591 5.365 4.340 0.723 0.000 0.282 162 L C 0.645 177.470 176.870 -0.075 0.000 1.051 162 L CA -0.659 54.090 54.840 -0.151 0.000 0.804 162 L CB 1.887 43.858 42.059 -0.148 0.000 1.197 162 L HN 0.011 nan 8.230 nan 0.000 0.431 163 I N 1.271 121.793 120.570 -0.081 0.000 2.474 163 I HA 0.151 4.754 4.170 0.723 0.000 0.294 163 I C -0.224 175.845 176.117 -0.081 0.000 1.005 163 I CA -0.354 60.886 61.300 -0.100 0.000 1.113 163 I CB 2.066 39.991 38.000 -0.125 0.000 1.289 163 I HN 0.644 nan 8.210 nan 0.000 0.436 164 Y N 7.280 127.415 120.300 -0.276 0.000 2.239 164 Y HA 0.246 5.250 4.550 0.757 0.000 0.293 164 Y C 1.257 177.049 175.900 -0.179 0.000 1.126 164 Y CA 0.882 58.780 58.100 -0.337 0.000 1.128 164 Y CB 0.251 38.461 38.460 -0.416 0.000 1.066 164 Y HN 0.642 nan 8.280 nan 0.000 0.516 165 R N 0.076 120.383 120.500 -0.322 0.000 3.936 165 R HA -0.206 4.567 4.340 0.723 0.000 0.366 165 R C -0.938 175.228 176.300 -0.224 0.000 1.158 165 R CA 1.013 56.983 56.100 -0.216 0.000 0.969 165 R CB -2.257 27.965 30.300 -0.129 0.000 1.504 165 R HN 0.408 nan 8.270 nan 0.000 0.538 166 D N 0.330 120.419 120.400 -0.519 0.000 3.256 166 D HA 0.157 5.231 4.640 0.723 0.000 0.332 166 D C -1.108 175.209 176.300 0.028 0.000 1.327 166 D CA -0.448 53.432 54.000 -0.199 0.000 0.735 166 D CB 0.408 41.102 40.800 -0.177 0.000 1.280 166 D HN 0.049 nan 8.370 nan 0.000 0.572 167 L N 2.279 123.672 121.223 0.283 0.000 2.410 167 L HA 0.385 5.158 4.340 0.723 0.000 0.273 167 L C -0.081 176.683 176.870 -0.176 0.000 1.144 167 L CA 0.783 55.823 54.840 0.332 0.000 0.863 167 L CB -0.061 42.286 42.059 0.481 0.000 1.140 167 L HN 0.257 nan 8.230 nan 0.000 0.463 168 K N 2.788 123.058 120.400 -0.216 0.000 2.685 168 K HA 0.389 5.143 4.320 0.723 0.000 0.290 168 K C -2.844 173.688 176.600 -0.113 0.000 1.018 168 K CA -1.406 54.567 56.287 -0.524 0.000 0.860 168 K CB 0.574 32.684 32.500 -0.649 0.000 1.498 168 K HN 0.034 nan 8.250 nan 0.000 0.390 169 P HA -0.160 nan 4.420 nan 0.000 0.218 169 P C 0.358 177.750 177.300 0.154 0.000 1.148 169 P CA 1.386 64.566 63.100 0.132 0.000 0.822 169 P CB 0.154 31.995 31.700 0.236 0.000 0.784 170 E N -0.951 119.290 120.200 0.069 0.000 2.204 170 E HA -0.124 4.660 4.350 0.723 0.000 0.195 170 E C 0.923 177.545 176.600 0.037 0.000 0.990 170 E CA 0.933 57.318 56.400 -0.025 0.000 0.821 170 E CB -0.616 28.956 29.700 -0.215 0.000 0.750 170 E HN 0.254 nan 8.360 nan 0.000 0.477 171 N N -0.275 118.458 118.700 0.054 0.000 2.238 171 N HA 0.164 5.338 4.740 0.723 0.000 0.222 171 N C -0.902 174.693 175.510 0.142 0.000 1.133 171 N CA 0.099 53.216 53.050 0.111 0.000 0.854 171 N CB 0.630 39.196 38.487 0.132 0.000 1.041 171 N HN 0.060 nan 8.380 nan 0.000 0.510 172 L N 1.148 122.435 121.223 0.107 0.000 2.345 172 L HA 0.469 5.242 4.340 0.723 0.000 0.274 172 L C -0.570 176.352 176.870 0.087 0.000 0.999 172 L CA -0.484 54.403 54.840 0.079 0.000 0.849 172 L CB 1.097 43.164 42.059 0.013 0.000 1.220 172 L HN -0.172 nan 8.230 nan 0.000 0.422 173 M N 4.198 123.870 119.600 0.120 0.000 2.233 173 M HA 0.452 5.366 4.480 0.723 0.000 0.355 173 M C -0.159 176.213 176.300 0.120 0.000 1.191 173 M CA -0.480 54.902 55.300 0.137 0.000 1.101 173 M CB 1.480 34.193 32.600 0.189 0.000 1.592 173 M HN 0.362 nan 8.290 nan 0.000 0.461 174 I N 2.991 123.633 120.570 0.119 0.000 2.365 174 I HA 0.130 4.734 4.170 0.723 0.000 0.291 174 I C 0.391 176.595 176.117 0.145 0.000 1.004 174 I CA -0.671 60.708 61.300 0.132 0.000 1.311 174 I CB 0.963 39.029 38.000 0.110 0.000 1.401 174 I HN 0.646 nan 8.210 nan 0.000 0.491 175 D N 3.794 124.287 120.400 0.156 0.000 2.506 175 D HA 0.042 5.115 4.640 0.723 0.000 0.272 175 D C 0.747 177.115 176.300 0.114 0.000 1.214 175 D CA -0.554 53.503 54.000 0.095 0.000 1.067 175 D CB 0.564 41.418 40.800 0.089 0.000 1.117 175 D HN 0.551 nan 8.370 nan 0.000 0.578 176 Q N -1.405 118.363 119.800 -0.054 0.000 2.226 176 Q HA -0.207 4.566 4.340 0.723 0.000 0.204 176 Q C 1.315 177.376 176.000 0.101 0.000 0.975 176 Q CA 1.560 57.266 55.803 -0.160 0.000 0.866 176 Q CB 0.004 28.475 28.738 -0.445 0.000 0.915 176 Q HN 0.448 nan 8.270 nan 0.000 0.440 177 Q N -1.376 118.492 119.800 0.113 0.000 2.360 177 Q HA 0.233 5.007 4.340 0.723 0.000 0.202 177 Q C 0.738 176.876 176.000 0.230 0.000 0.915 177 Q CA 0.674 56.582 55.803 0.176 0.000 0.943 177 Q CB 0.879 29.739 28.738 0.203 0.000 1.064 177 Q HN 0.512 nan 8.270 nan 0.000 0.511 178 G N -1.048 107.861 108.800 0.181 0.000 2.159 178 G HA2 -0.315 4.078 3.960 0.723 0.000 0.256 178 G HA3 -0.315 4.078 3.960 0.723 0.000 0.256 178 G C -0.276 174.808 174.900 0.307 0.000 0.977 178 G CA -0.123 45.041 45.100 0.106 0.000 0.652 178 G HN 0.285 nan 8.290 nan 0.000 0.531 179 Y N 0.374 120.851 120.300 0.296 0.000 2.334 179 Y HA 0.665 5.603 4.550 0.647 0.000 0.325 179 Y C 1.373 177.400 175.900 0.212 0.000 1.308 179 Y CA -0.359 57.915 58.100 0.290 0.000 1.389 179 Y CB 0.629 39.232 38.460 0.239 0.000 1.328 179 Y HN 0.394 nan 8.280 nan 0.000 0.532 180 I N -0.735 119.996 120.570 0.269 0.000 2.750 180 I HA 0.612 5.215 4.170 0.723 0.000 0.308 180 I C -1.100 175.157 176.117 0.233 0.000 1.016 180 I CA -1.266 60.133 61.300 0.166 0.000 1.098 180 I CB 1.786 39.793 38.000 0.012 0.000 1.279 180 I HN 0.200 nan 8.210 nan 0.000 0.454 181 K N 4.229 124.742 120.400 0.189 0.000 2.323 181 K HA 0.449 5.203 4.320 0.723 0.000 0.259 181 K C -1.035 175.674 176.600 0.182 0.000 0.947 181 K CA -0.797 55.615 56.287 0.209 0.000 0.819 181 K CB 2.477 35.086 32.500 0.182 0.000 1.109 181 K HN 0.536 nan 8.250 nan 0.000 0.429 182 V N 3.991 124.026 119.914 0.201 0.000 2.372 182 V HA 0.097 4.651 4.120 0.723 0.000 0.261 182 V C 0.983 177.283 176.094 0.343 0.000 1.055 182 V CA -0.227 62.178 62.300 0.176 0.000 0.930 182 V CB 0.049 31.889 31.823 0.028 0.000 1.031 182 V HN 0.905 nan 8.190 nan 0.000 0.479 183 T N 0.497 115.259 114.554 0.347 0.000 2.898 183 T HA 0.468 5.252 4.350 0.723 0.000 0.283 183 T C -0.086 174.946 174.700 0.553 0.000 1.059 183 T CA -0.393 61.946 62.100 0.399 0.000 0.958 183 T CB 0.554 69.576 68.868 0.256 0.000 1.594 183 T HN 0.566 nan 8.240 nan 0.000 0.598 184 D N -0.335 120.302 120.400 0.395 0.000 2.828 184 D HA -0.128 4.946 4.640 0.723 0.000 0.241 184 D C -0.737 175.746 176.300 0.306 0.000 1.142 184 D CA 0.217 54.372 54.000 0.259 0.000 0.755 184 D CB -1.750 39.128 40.800 0.130 0.000 1.014 184 D HN 0.414 nan 8.370 nan 0.000 0.420 185 F N 0.147 120.182 119.950 0.141 0.000 2.693 185 F HA 0.293 5.240 4.527 0.699 0.000 0.303 185 F C 2.285 178.101 175.800 0.026 0.000 1.143 185 F CA 0.318 58.408 58.000 0.151 0.000 1.389 185 F CB -0.024 39.112 39.000 0.227 0.000 1.060 185 F HN 0.327 nan 8.300 nan 0.000 0.535 186 G N -0.270 108.539 108.800 0.015 0.000 2.475 186 G HA2 -0.290 4.103 3.960 0.723 0.000 0.220 186 G HA3 -0.290 4.103 3.960 0.723 0.000 0.220 186 G C 1.228 176.029 174.900 -0.164 0.000 1.125 186 G CA 0.816 45.852 45.100 -0.107 0.000 0.755 186 G HN 0.295 nan 8.290 nan 0.000 0.565 187 F N 1.099 120.958 119.950 -0.151 0.000 2.653 187 F HA 0.597 5.558 4.527 0.724 0.000 0.304 187 F C 1.440 177.086 175.800 -0.256 0.000 1.092 187 F CA -1.230 56.576 58.000 -0.324 0.000 1.279 187 F CB -0.238 38.561 39.000 -0.334 0.000 1.044 187 F HN 0.160 nan 8.300 nan 0.000 0.564 188 A N 1.295 124.103 122.820 -0.020 0.000 2.425 188 A HA 0.454 5.208 4.320 0.723 0.000 0.249 188 A C 0.281 177.938 177.584 0.123 0.000 1.084 188 A CA -0.066 51.963 52.037 -0.013 0.000 0.781 188 A CB 0.304 19.286 19.000 -0.030 0.000 1.019 188 A HN 0.270 nan 8.150 nan 0.000 0.490 189 K N 1.513 121.968 120.400 0.091 0.000 2.535 189 K HA 0.347 5.100 4.320 0.723 0.000 0.251 189 K C -0.892 175.744 176.600 0.060 0.000 0.942 189 K CA -0.590 55.773 56.287 0.127 0.000 0.798 189 K CB 1.583 34.140 32.500 0.096 0.000 1.267 189 K HN 0.768 nan 8.250 nan 0.000 0.434 190 R N 3.291 123.844 120.500 0.088 0.000 2.220 190 R HA 0.319 5.093 4.340 0.723 0.000 0.340 190 R C -1.342 174.943 176.300 -0.025 0.000 1.076 190 R CA -0.306 55.752 56.100 -0.070 0.000 0.920 190 R CB 0.951 31.050 30.300 -0.335 0.000 1.062 190 R HN 0.338 nan 8.270 nan 0.000 0.469 191 V N 4.851 124.717 119.914 -0.080 0.000 2.668 191 V HA 0.251 4.805 4.120 0.723 0.000 0.304 191 V C -0.203 175.824 176.094 -0.112 0.000 1.071 191 V CA -0.599 61.655 62.300 -0.076 0.000 0.894 191 V CB 2.089 33.850 31.823 -0.104 0.000 1.008 191 V HN 0.862 nan 8.190 nan 0.000 0.425 192 K N 3.376 123.724 120.400 -0.086 0.000 2.166 192 K HA 0.300 5.053 4.320 0.723 0.000 0.201 192 K C 1.232 177.769 176.600 -0.104 0.000 1.052 192 K CA 1.096 57.328 56.287 -0.091 0.000 0.969 192 K CB 0.236 32.700 32.500 -0.060 0.000 0.761 192 K HN 0.854 nan 8.250 nan 0.000 0.459 193 G N 1.301 110.036 108.800 -0.108 0.000 3.137 193 G HA2 0.103 4.496 3.960 0.723 0.000 0.163 193 G HA3 0.103 4.496 3.960 0.723 0.000 0.163 193 G C -0.432 174.316 174.900 -0.253 0.000 1.602 193 G CA -0.335 44.682 45.100 -0.139 0.000 1.067 193 G HN 0.209 nan 8.290 nan 0.000 0.568 194 R N -1.593 118.683 120.500 -0.374 0.000 2.674 194 R HA 0.719 5.493 4.340 0.723 0.000 0.266 194 R C -1.045 174.630 176.300 -1.042 0.000 1.016 194 R CA -0.459 55.245 56.100 -0.660 0.000 1.062 194 R CB 1.458 31.358 30.300 -0.667 0.000 1.142 194 R HN 0.408 nan 8.270 nan 0.000 0.517 195 T N -0.417 113.370 114.554 -1.279 0.000 2.865 195 T HA 0.558 5.342 4.350 0.723 0.000 0.294 195 T C -1.383 172.473 174.700 -1.408 0.000 1.119 195 T CA -0.676 60.713 62.100 -1.185 0.000 1.007 195 T CB 1.049 69.534 68.868 -0.638 0.000 1.225 195 T HN 0.553 nan 8.240 nan 0.000 0.515 199 C N 0.603 119.738 119.300 -0.274 0.000 3.285 199 C HA 1.056 5.949 4.460 0.723 0.000 0.325 199 C C 0.372 175.097 174.990 -0.441 0.000 1.304 199 C CA -0.025 58.651 59.018 -0.570 0.000 1.319 199 C CB 1.359 28.343 27.740 -1.259 0.000 1.640 199 C HN 1.907 nan 8.230 nan 0.000 0.477 200 G N 1.054 109.670 108.800 -0.307 0.000 2.236 200 G HA2 0.450 4.844 3.960 0.723 0.000 0.231 200 G HA3 0.450 4.844 3.960 0.723 0.000 0.231 200 G C -0.895 174.099 174.900 0.157 0.000 1.334 200 G CA 0.070 45.191 45.100 0.035 0.000 1.137 200 G HN 1.451 nan 8.290 nan 0.000 0.482 201 T N 2.537 117.200 114.554 0.183 0.000 2.841 201 T HA 0.600 5.383 4.350 0.723 0.000 0.285 201 T C -1.629 173.242 174.700 0.284 0.000 0.991 201 T CA -0.621 61.612 62.100 0.222 0.000 0.966 201 T CB 2.564 71.552 68.868 0.201 0.000 0.962 201 T HN 0.259 nan 8.240 nan 0.000 0.438 202 P HA -0.193 nan 4.420 nan 0.000 0.218 202 P C 1.240 178.725 177.300 0.308 0.000 1.165 202 P CA 1.331 64.634 63.100 0.338 0.000 0.922 202 P CB 0.250 32.065 31.700 0.192 0.000 0.794 203 E N -2.458 117.923 120.200 0.301 0.000 2.209 203 E HA -0.186 4.597 4.350 0.723 0.000 0.196 203 E C 1.430 178.130 176.600 0.166 0.000 0.993 203 E CA 1.187 57.741 56.400 0.257 0.000 0.819 203 E CB -0.695 29.161 29.700 0.261 0.000 0.745 203 E HN 0.477 nan 8.360 nan 0.000 0.477 204 Y N -0.636 119.836 120.300 0.285 0.000 2.458 204 Y HA 0.244 5.230 4.550 0.727 0.000 0.256 204 Y C 0.233 176.319 175.900 0.311 0.000 1.159 204 Y CA -0.298 57.995 58.100 0.322 0.000 1.261 204 Y CB 0.444 39.053 38.460 0.248 0.000 1.119 204 Y HN -0.115 nan 8.280 nan 0.000 0.524 205 L N 1.103 122.485 121.223 0.266 0.000 2.410 205 L HA 0.273 5.047 4.340 0.723 0.000 0.273 205 L C 0.744 177.471 176.870 -0.239 0.000 1.144 205 L CA -0.626 54.225 54.840 0.017 0.000 0.863 205 L CB 0.381 42.415 42.059 -0.042 0.000 1.140 205 L HN 0.089 nan 8.230 nan 0.000 0.463 206 A N 6.211 128.716 122.820 -0.525 0.000 2.425 206 A HA 0.292 5.046 4.320 0.723 0.000 0.242 206 A C -1.429 175.641 177.584 -0.856 0.000 1.077 206 A CA -1.076 50.262 52.037 -1.164 0.000 0.781 206 A CB -0.043 18.484 19.000 -0.789 0.000 1.020 206 A HN 0.617 nan 8.150 nan 0.000 0.494 207 P HA -0.151 nan 4.420 nan 0.000 0.218 207 P C 0.750 177.819 177.300 -0.385 0.000 1.148 207 P CA 1.513 64.271 63.100 -0.571 0.000 0.822 207 P CB 0.113 31.507 31.700 -0.510 0.000 0.784 208 E N -0.343 119.639 120.200 -0.363 0.000 2.085 208 E HA -0.149 4.634 4.350 0.723 0.000 0.194 208 E C 2.077 178.552 176.600 -0.209 0.000 0.994 208 E CA 1.010 57.279 56.400 -0.218 0.000 0.801 208 E CB -1.007 28.602 29.700 -0.151 0.000 0.743 208 E HN 0.286 nan 8.360 nan 0.000 0.453 209 I N 0.476 120.825 120.570 -0.368 0.000 2.163 209 I HA -0.248 4.355 4.170 0.723 0.000 0.240 209 I C 2.260 178.215 176.117 -0.270 0.000 1.081 209 I CA 1.076 62.144 61.300 -0.388 0.000 1.353 209 I CB -0.347 37.300 38.000 -0.588 0.000 1.054 209 I HN 0.072 nan 8.210 nan 0.000 0.407 210 I N 0.744 121.118 120.570 -0.326 0.000 2.194 210 I HA -0.300 4.304 4.170 0.723 0.000 0.246 210 I C 2.015 177.993 176.117 -0.232 0.000 1.093 210 I CA 1.585 62.680 61.300 -0.341 0.000 1.355 210 I CB -0.253 37.537 38.000 -0.350 0.000 1.046 210 I HN 0.231 nan 8.210 nan 0.000 0.413 211 L N 0.086 121.200 121.223 -0.181 0.000 2.645 211 L HA 0.086 4.860 4.340 0.723 0.000 0.235 211 L C 0.836 177.670 176.870 -0.060 0.000 1.150 211 L CA -0.031 54.741 54.840 -0.113 0.000 0.911 211 L CB -0.270 41.727 42.059 -0.104 0.000 1.077 211 L HN 0.177 nan 8.230 nan 0.000 0.438 212 S N 0.042 115.714 115.700 -0.046 0.000 3.641 212 S HA -0.173 4.731 4.470 0.723 0.000 0.346 212 S C 0.355 175.014 174.600 0.098 0.000 1.074 212 S CA 0.914 59.134 58.200 0.033 0.000 1.026 212 S CB -1.139 62.069 63.200 0.014 0.000 0.908 212 S HN 0.485 nan 8.310 nan 0.000 0.479 213 K N 0.835 121.286 120.400 0.085 0.000 2.087 213 K HA 0.512 5.265 4.320 0.723 0.000 0.255 213 K C 1.068 177.744 176.600 0.126 0.000 0.988 213 K CA -0.135 56.217 56.287 0.108 0.000 0.915 213 K CB 0.641 33.162 32.500 0.035 0.000 1.043 213 K HN 0.263 nan 8.250 nan 0.000 0.457 214 G N 1.210 110.034 108.800 0.039 0.000 2.484 214 G HA2 0.180 4.573 3.960 0.723 0.000 0.235 214 G HA3 0.180 4.573 3.960 0.723 0.000 0.235 214 G C -0.776 173.943 174.900 -0.301 0.000 1.282 214 G CA 0.145 44.920 45.100 -0.543 0.000 0.857 214 G HN 0.623 nan 8.290 nan 0.000 0.571 215 Y N -0.040 119.984 120.300 -0.459 0.000 2.677 215 Y HA 0.738 5.721 4.550 0.721 0.000 0.334 215 Y C -0.339 175.376 175.900 -0.309 0.000 1.154 215 Y CA -1.491 56.430 58.100 -0.300 0.000 1.070 215 Y CB 1.376 39.694 38.460 -0.236 0.000 1.294 215 Y HN 0.683 nan 8.280 nan 0.000 0.475 216 N N -0.767 117.936 118.700 0.006 0.000 3.439 216 N HA 0.322 5.496 4.740 0.723 0.000 0.343 216 N C -0.412 175.072 175.510 -0.043 0.000 1.597 216 N CA -0.995 51.995 53.050 -0.100 0.000 0.733 216 N CB 0.741 39.146 38.487 -0.137 0.000 1.973 216 N HN 0.651 nan 8.380 nan 0.000 0.646 217 K N -0.618 119.664 120.400 -0.196 0.000 2.442 217 K HA 0.087 4.840 4.320 0.723 0.000 0.198 217 K C 1.465 177.923 176.600 -0.237 0.000 1.044 217 K CA 1.043 57.086 56.287 -0.408 0.000 0.948 217 K CB -0.414 31.547 32.500 -0.898 0.000 0.762 217 K HN 0.554 nan 8.250 nan 0.000 0.472 218 A N 1.143 123.977 122.820 0.023 0.000 2.070 218 A HA -0.133 4.620 4.320 0.723 0.000 0.220 218 A C 2.282 179.998 177.584 0.219 0.000 1.159 218 A CA 1.594 53.779 52.037 0.246 0.000 0.656 218 A CB -0.753 18.367 19.000 0.200 0.000 0.800 218 A HN 0.236 nan 8.150 nan 0.000 0.453 219 V N -2.073 117.881 119.914 0.066 0.000 2.490 219 V HA -0.204 4.350 4.120 0.723 0.000 0.250 219 V C 1.696 177.857 176.094 0.110 0.000 1.061 219 V CA 2.389 64.709 62.300 0.033 0.000 1.064 219 V CB -0.800 30.912 31.823 -0.186 0.000 0.670 219 V HN 0.380 nan 8.190 nan 0.000 0.461 220 D N -0.108 120.258 120.400 -0.057 0.000 2.144 220 D HA -0.121 4.952 4.640 0.723 0.000 0.200 220 D C 1.813 178.174 176.300 0.101 0.000 0.978 220 D CA 1.767 55.667 54.000 -0.167 0.000 0.833 220 D CB -0.323 40.002 40.800 -0.791 0.000 0.961 220 D HN 0.746 nan 8.370 nan 0.000 0.470 221 W N 0.367 121.892 121.300 0.374 0.000 2.418 221 W HA -0.061 5.032 4.660 0.721 0.000 0.292 221 W C 2.399 179.148 176.519 0.383 0.000 1.213 221 W CA -0.314 57.273 57.345 0.403 0.000 1.283 221 W CB -0.416 29.245 29.460 0.336 0.000 1.119 221 W HN 0.049 nan 8.180 nan 0.000 0.542 222 W N 1.613 123.140 121.300 0.379 0.000 2.354 222 W HA -0.259 4.833 4.660 0.721 0.000 0.315 222 W C 2.136 178.824 176.519 0.281 0.000 1.206 222 W CA 2.615 60.123 57.345 0.272 0.000 1.290 222 W CB -0.986 28.574 29.460 0.168 0.000 1.152 222 W HN -0.086 nan 8.180 nan 0.000 0.489 223 A N 1.130 124.309 122.820 0.599 0.000 1.917 223 A HA -0.276 4.478 4.320 0.723 0.000 0.219 223 A C 2.013 179.883 177.584 0.477 0.000 1.182 223 A CA 2.122 54.501 52.037 0.570 0.000 0.633 223 A CB -1.311 18.032 19.000 0.572 0.000 0.819 223 A HN 0.380 nan 8.150 nan 0.000 0.448 224 L N 0.125 121.630 121.223 0.471 0.000 2.042 224 L HA -0.095 4.679 4.340 0.723 0.000 0.210 224 L C 2.417 179.447 176.870 0.266 0.000 1.076 224 L CA 2.375 57.457 54.840 0.404 0.000 0.749 224 L CB -1.090 41.285 42.059 0.525 0.000 0.893 224 L HN 0.323 nan 8.230 nan 0.000 0.432 225 G N -1.239 107.655 108.800 0.157 0.000 2.440 225 G HA2 -0.217 4.177 3.960 0.723 0.000 0.218 225 G HA3 -0.217 4.177 3.960 0.723 0.000 0.218 225 G C 1.525 176.394 174.900 -0.052 0.000 1.154 225 G CA 1.150 46.237 45.100 -0.021 0.000 0.767 225 G HN 0.350 nan 8.290 nan 0.000 0.552 226 V N 0.741 120.585 119.914 -0.117 0.000 2.343 226 V HA -0.146 4.408 4.120 0.723 0.000 0.247 226 V C 2.679 178.800 176.094 0.046 0.000 1.051 226 V CA 1.680 63.860 62.300 -0.200 0.000 1.036 226 V CB -0.546 30.962 31.823 -0.526 0.000 0.654 226 V HN 0.350 nan 8.190 nan 0.000 0.451 227 L N -0.201 121.211 121.223 0.315 0.000 2.046 227 L HA -0.109 4.665 4.340 0.723 0.000 0.208 227 L C 2.184 179.206 176.870 0.254 0.000 1.077 227 L CA 1.866 56.955 54.840 0.415 0.000 0.747 227 L CB -0.368 41.936 42.059 0.408 0.000 0.896 227 L HN 0.203 nan 8.230 nan 0.000 0.432 228 I N -1.841 118.839 120.570 0.184 0.000 2.252 228 I HA -0.313 4.291 4.170 0.723 0.000 0.245 228 I C 2.345 178.481 176.117 0.031 0.000 1.102 228 I CA 1.413 62.762 61.300 0.082 0.000 1.385 228 I CB -0.509 37.453 38.000 -0.064 0.000 1.064 228 I HN 0.311 nan 8.210 nan 0.000 0.414 229 Y N 1.781 122.059 120.300 -0.037 0.000 2.081 229 Y HA -0.361 4.621 4.550 0.720 0.000 0.280 229 Y C 2.643 178.573 175.900 0.051 0.000 1.163 229 Y CA 2.305 60.447 58.100 0.070 0.000 1.135 229 Y CB -0.382 38.092 38.460 0.024 0.000 0.970 229 Y HN 0.175 nan 8.280 nan 0.000 0.498 230 E N -0.467 119.914 120.200 0.301 0.000 2.051 230 E HA -0.255 4.529 4.350 0.723 0.000 0.192 230 E C 2.254 178.851 176.600 -0.006 0.000 0.991 230 E CA 1.659 58.156 56.400 0.162 0.000 0.799 230 E CB -0.246 29.576 29.700 0.204 0.000 0.748 230 E HN 0.546 nan 8.360 nan 0.000 0.449 231 M N 0.051 119.661 119.600 0.017 0.000 2.080 231 M HA -0.204 4.710 4.480 0.723 0.000 0.260 231 M C 2.411 178.647 176.300 -0.108 0.000 1.068 231 M CA 1.804 57.052 55.300 -0.087 0.000 1.109 231 M CB -0.201 32.515 32.600 0.194 0.000 1.342 231 M HN 0.228 nan 8.290 nan 0.000 0.405 232 A N -0.541 122.253 122.820 -0.044 0.000 1.975 232 A HA 0.197 4.950 4.320 0.723 0.000 0.215 232 A C 2.218 179.889 177.584 0.145 0.000 1.170 232 A CA 1.401 53.412 52.037 -0.043 0.000 0.656 232 A CB -0.516 18.238 19.000 -0.410 0.000 0.821 232 A HN 0.484 nan 8.150 nan 0.000 0.449 233 A N -2.104 120.734 122.820 0.030 0.000 1.997 233 A HA 0.415 5.168 4.320 0.723 0.000 0.212 233 A C 1.990 179.333 177.584 -0.401 0.000 1.178 233 A CA 1.416 53.290 52.037 -0.271 0.000 0.698 233 A CB -0.587 17.850 19.000 -0.939 0.000 0.842 233 A HN 1.762 nan 8.150 nan 0.000 0.458 234 G N -2.451 106.162 108.800 -0.311 0.000 2.195 234 G HA2 -0.252 4.142 3.960 0.723 0.000 0.246 234 G HA3 -0.252 4.142 3.960 0.723 0.000 0.246 234 G C 0.087 174.917 174.900 -0.116 0.000 0.984 234 G CA 0.702 45.664 45.100 -0.229 0.000 0.633 234 G HN 1.528 nan 8.290 nan 0.000 0.525 235 Y N -1.610 118.691 120.300 0.002 0.000 2.588 235 Y HA 0.836 5.821 4.550 0.725 0.000 0.343 235 Y C -2.861 173.134 175.900 0.158 0.000 1.065 235 Y CA -3.080 55.001 58.100 -0.033 0.000 1.038 235 Y CB 0.748 39.092 38.460 -0.194 0.000 1.297 235 Y HN 0.073 nan 8.280 nan 0.000 0.467 236 P HA 0.238 nan 4.420 nan 0.000 0.278 236 P C -2.268 175.020 177.300 -0.021 0.000 1.266 236 P CA -1.940 61.253 63.100 0.155 0.000 0.807 236 P CB 1.288 33.041 31.700 0.089 0.000 1.094 237 P HA -0.021 nan 4.420 nan 0.000 0.221 237 P C -0.343 176.247 177.300 -1.183 0.000 1.150 237 P CA 1.405 63.554 63.100 -1.584 0.000 0.800 237 P CB 0.020 30.418 31.700 -2.170 0.000 0.787 238 F N 1.171 121.025 119.950 -0.161 0.000 2.577 238 F HA 0.433 5.393 4.527 0.721 0.000 0.344 238 F C -0.050 175.772 175.800 0.036 0.000 1.145 238 F CA -1.422 56.512 58.000 -0.110 0.000 0.996 238 F CB 0.803 39.765 39.000 -0.064 0.000 1.248 238 F HN -0.209 nan 8.300 nan 0.000 0.447 239 F N 0.830 120.812 119.950 0.054 0.000 2.599 239 F HA 1.028 5.988 4.527 0.723 0.000 0.311 239 F C -0.738 175.061 175.800 -0.001 0.000 1.076 239 F CA -1.418 56.600 58.000 0.030 0.000 0.937 239 F CB 1.500 40.515 39.000 0.026 0.000 1.282 239 F HN 0.629 nan 8.300 nan 0.000 0.460 240 A N 1.436 124.364 122.820 0.181 0.000 2.506 240 A HA 0.454 5.207 4.320 0.723 0.000 0.305 240 A C -0.507 177.143 177.584 0.109 0.000 1.166 240 A CA -0.440 51.639 52.037 0.071 0.000 0.638 240 A CB 0.456 19.431 19.000 -0.041 0.000 1.336 240 A HN 0.719 nan 8.150 nan 0.000 0.493 241 D N -0.050 120.381 120.400 0.051 0.000 2.249 241 D HA 0.065 5.139 4.640 0.723 0.000 0.205 241 D C -0.191 176.117 176.300 0.013 0.000 0.962 241 D CA 1.204 55.230 54.000 0.043 0.000 0.860 241 D CB 0.350 41.168 40.800 0.029 0.000 0.955 241 D HN 0.350 nan 8.370 nan 0.000 0.505 242 Q N -0.400 119.388 119.800 -0.021 0.000 2.365 242 Q HA 0.264 5.037 4.340 0.723 0.000 0.269 242 Q C -1.877 174.037 176.000 -0.143 0.000 1.061 242 Q CA -1.950 53.820 55.803 -0.055 0.000 0.816 242 Q CB 2.034 30.744 28.738 -0.045 0.000 1.325 242 Q HN -0.174 nan 8.270 nan 0.000 0.446 243 P HA -0.196 nan 4.420 nan 0.000 0.216 243 P C 1.369 178.130 177.300 -0.897 0.000 1.154 243 P CA 0.981 63.756 63.100 -0.542 0.000 0.865 243 P CB 0.212 31.683 31.700 -0.382 0.000 0.789 244 I N -0.205 120.109 120.570 -0.426 0.000 2.264 244 I HA -0.259 4.345 4.170 0.723 0.000 0.248 244 I C 1.907 177.929 176.117 -0.157 0.000 1.111 244 I CA 1.687 62.875 61.300 -0.187 0.000 1.382 244 I CB -1.044 36.954 38.000 -0.002 0.000 1.060 244 I HN -0.012 nan 8.210 nan 0.000 0.418 245 Q N -0.129 119.577 119.800 -0.157 0.000 2.172 245 Q HA -0.085 4.689 4.340 0.723 0.000 0.200 245 Q C 2.304 178.232 176.000 -0.120 0.000 0.964 245 Q CA 1.631 57.371 55.803 -0.105 0.000 0.855 245 Q CB -0.138 28.550 28.738 -0.084 0.000 0.918 245 Q HN 0.531 nan 8.270 nan 0.000 0.444 246 I N -0.191 120.259 120.570 -0.200 0.000 2.202 246 I HA -0.267 4.336 4.170 0.723 0.000 0.242 246 I C 1.732 177.797 176.117 -0.088 0.000 1.091 246 I CA 1.076 62.293 61.300 -0.138 0.000 1.368 246 I CB -0.307 37.596 38.000 -0.161 0.000 1.058 246 I HN 0.150 nan 8.210 nan 0.000 0.410 247 Y N 1.340 121.610 120.300 -0.051 0.000 2.165 247 Y HA -0.232 4.751 4.550 0.721 0.000 0.286 247 Y C 2.526 178.350 175.900 -0.126 0.000 1.155 247 Y CA 0.849 58.890 58.100 -0.098 0.000 1.164 247 Y CB -1.186 37.229 38.460 -0.074 0.000 0.978 247 Y HN 0.245 nan 8.280 nan 0.000 0.513 248 E N 0.323 120.548 120.200 0.042 0.000 2.058 248 E HA -0.231 4.552 4.350 0.723 0.000 0.194 248 E C 2.081 178.643 176.600 -0.064 0.000 0.997 248 E CA 1.647 58.038 56.400 -0.016 0.000 0.801 248 E CB -0.185 29.503 29.700 -0.021 0.000 0.746 248 E HN 0.480 nan 8.360 nan 0.000 0.450 249 K N 0.364 120.718 120.400 -0.077 0.000 2.057 249 K HA -0.110 4.644 4.320 0.723 0.000 0.206 249 K C 2.175 178.583 176.600 -0.320 0.000 1.050 249 K CA 1.032 57.269 56.287 -0.084 0.000 0.935 249 K CB -0.118 32.410 32.500 0.046 0.000 0.715 249 K HN 0.117 nan 8.250 nan 0.000 0.439 250 I N 1.060 121.301 120.570 -0.548 0.000 2.226 250 I HA -0.270 4.333 4.170 0.723 0.000 0.245 250 I C 2.387 178.240 176.117 -0.441 0.000 1.100 250 I CA 1.170 61.931 61.300 -0.899 0.000 1.374 250 I CB -0.421 37.263 38.000 -0.527 0.000 1.057 250 I HN 0.035 nan 8.210 nan 0.000 0.413 251 V N -1.322 118.436 119.914 -0.261 0.000 2.379 251 V HA -0.198 4.356 4.120 0.723 0.000 0.245 251 V C 2.623 178.651 176.094 -0.110 0.000 1.044 251 V CA 1.668 63.861 62.300 -0.179 0.000 1.036 251 V CB -1.299 30.445 31.823 -0.131 0.000 0.664 251 V HN 0.551 nan 8.190 nan 0.000 0.453 252 S N 1.803 117.448 115.700 -0.092 0.000 2.409 252 S HA -0.103 4.801 4.470 0.723 0.000 0.237 252 S C 1.955 176.551 174.600 -0.006 0.000 1.060 252 S CA 2.508 60.684 58.200 -0.041 0.000 1.052 252 S CB -1.275 61.907 63.200 -0.030 0.000 0.871 252 S HN 2.299 nan 8.310 nan 0.000 0.465 253 G N 0.180 108.992 108.800 0.019 0.000 2.131 253 G HA2 -0.158 4.235 3.960 0.723 0.000 0.201 253 G HA3 -0.158 4.235 3.960 0.723 0.000 0.201 253 G C -0.249 174.704 174.900 0.088 0.000 1.000 253 G CA 0.098 45.240 45.100 0.070 0.000 0.680 253 G HN 0.706 nan 8.290 nan 0.000 0.514 254 K N -0.232 120.231 120.400 0.105 0.000 2.471 254 K HA 0.696 5.450 4.320 0.723 0.000 0.252 254 K C -1.077 175.584 176.600 0.103 0.000 0.938 254 K CA -0.817 55.514 56.287 0.073 0.000 0.796 254 K CB 3.233 35.750 32.500 0.030 0.000 1.161 254 K HN 0.263 nan 8.250 nan 0.000 0.425 255 V N 3.114 122.991 119.914 -0.060 0.000 2.876 255 V HA 0.581 5.135 4.120 0.723 0.000 0.312 255 V C -1.474 174.321 176.094 -0.498 0.000 1.085 255 V CA -0.758 61.341 62.300 -0.335 0.000 0.945 255 V CB 1.980 33.507 31.823 -0.492 0.000 1.017 255 V HN 0.657 nan 8.190 nan 0.000 0.428 256 R N 4.684 124.853 120.500 -0.552 0.000 2.534 256 R HA 0.535 5.308 4.340 0.723 0.000 0.301 256 R C -1.567 174.421 176.300 -0.520 0.000 0.961 256 R CA -0.288 55.548 56.100 -0.441 0.000 0.871 256 R CB 1.723 31.895 30.300 -0.214 0.000 1.170 256 R HN 0.594 nan 8.270 nan 0.000 0.446 257 F N 2.388 122.258 119.950 -0.134 0.000 2.422 257 F HA 0.456 5.416 4.527 0.721 0.000 0.333 257 F C -1.467 173.980 175.800 -0.587 0.000 1.095 257 F CA -2.525 55.204 58.000 -0.451 0.000 1.038 257 F CB 0.534 39.330 39.000 -0.340 0.000 1.156 257 F HN 0.238 nan 8.300 nan 0.000 0.483 258 P HA 0.052 nan 4.420 nan 0.000 0.269 258 P C 0.548 177.547 177.300 -0.501 0.000 1.215 258 P CA -0.018 62.665 63.100 -0.695 0.000 0.780 258 P CB 0.684 31.688 31.700 -1.161 0.000 0.898 259 S N 0.895 116.449 115.700 -0.244 0.000 2.481 259 S HA -0.193 4.710 4.470 0.723 0.000 0.231 259 S C 1.470 176.062 174.600 -0.012 0.000 0.996 259 S CA 1.130 59.281 58.200 -0.082 0.000 0.942 259 S CB -1.238 61.954 63.200 -0.014 0.000 0.768 259 S HN 0.690 nan 8.310 nan 0.000 0.520 260 H N -0.776 118.326 119.070 0.054 0.000 2.555 260 H HA 0.351 5.340 4.556 0.722 0.000 0.269 260 H C -0.099 175.351 175.328 0.204 0.000 0.988 260 H CA -0.506 55.603 56.048 0.103 0.000 1.178 260 H CB -0.728 29.086 29.762 0.087 0.000 1.373 260 H HN 0.283 nan 8.280 nan 0.000 0.588 261 F N 3.052 122.863 119.950 -0.232 0.000 2.543 261 F HA 0.104 5.066 4.527 0.725 0.000 0.375 261 F C 1.052 176.790 175.800 -0.105 0.000 1.075 261 F CA -0.658 57.239 58.000 -0.172 0.000 1.225 261 F CB 0.195 39.011 39.000 -0.308 0.000 1.099 261 F HN 0.318 nan 8.300 nan 0.000 0.561 262 S N 1.795 117.521 115.700 0.043 0.000 2.576 262 S HA 0.020 4.923 4.470 0.723 0.000 0.272 262 S C 1.315 175.893 174.600 -0.036 0.000 1.352 262 S CA -0.215 57.999 58.200 0.025 0.000 1.021 262 S CB 0.806 64.046 63.200 0.068 0.000 0.887 262 S HN 0.579 nan 8.310 nan 0.000 0.542 263 S N 1.275 116.968 115.700 -0.012 0.000 2.359 263 S HA -0.119 4.785 4.470 0.723 0.000 0.224 263 S C 1.436 176.010 174.600 -0.043 0.000 1.035 263 S CA 1.506 59.685 58.200 -0.035 0.000 1.018 263 S CB -0.688 62.509 63.200 -0.005 0.000 0.876 263 S HN 0.813 nan 8.310 nan 0.000 0.448 264 D N 1.086 121.506 120.400 0.033 0.000 2.117 264 D HA -0.065 5.009 4.640 0.723 0.000 0.197 264 D C 1.903 178.189 176.300 -0.025 0.000 0.987 264 D CA 0.547 54.630 54.000 0.138 0.000 0.829 264 D CB -0.496 40.466 40.800 0.269 0.000 0.961 264 D HN 0.199 nan 8.370 nan 0.000 0.460 265 L N 1.520 122.579 121.223 -0.272 0.000 1.989 265 L HA -0.175 4.598 4.340 0.723 0.000 0.211 265 L C 1.892 178.342 176.870 -0.701 0.000 1.071 265 L CA 1.874 56.201 54.840 -0.854 0.000 0.749 265 L CB -0.497 41.027 42.059 -0.891 0.000 0.890 265 L HN -0.123 nan 8.230 nan 0.000 0.431 266 K N -0.711 119.345 120.400 -0.574 0.000 2.103 266 K HA -0.240 4.514 4.320 0.723 0.000 0.207 266 K C 1.863 178.135 176.600 -0.546 0.000 1.048 266 K CA 1.756 57.550 56.287 -0.822 0.000 0.930 266 K CB -0.306 31.744 32.500 -0.750 0.000 0.716 266 K HN 0.491 nan 8.250 nan 0.000 0.444 267 D N 0.625 120.845 120.400 -0.300 0.000 2.123 267 D HA -0.143 4.931 4.640 0.723 0.000 0.200 267 D C 1.824 177.965 176.300 -0.265 0.000 0.976 267 D CA 0.451 54.362 54.000 -0.150 0.000 0.831 267 D CB 0.080 40.918 40.800 0.063 0.000 0.974 267 D HN -0.027 nan 8.370 nan 0.000 0.469 268 L N 0.400 121.331 121.223 -0.487 0.000 2.012 268 L HA -0.122 4.652 4.340 0.723 0.000 0.210 268 L C 2.050 178.637 176.870 -0.471 0.000 1.073 268 L CA 1.677 56.062 54.840 -0.758 0.000 0.748 268 L CB -0.688 40.831 42.059 -0.899 0.000 0.891 268 L HN 0.214 nan 8.230 nan 0.000 0.431 269 L N -1.075 119.908 121.223 -0.400 0.000 2.093 269 L HA -0.177 4.596 4.340 0.723 0.000 0.208 269 L C 2.745 179.572 176.870 -0.072 0.000 1.085 269 L CA 1.110 55.842 54.840 -0.179 0.000 0.755 269 L CB -0.510 41.550 42.059 0.002 0.000 0.904 269 L HN 0.241 nan 8.230 nan 0.000 0.435 270 R N 0.183 120.632 120.500 -0.084 0.000 2.096 270 R HA -0.150 4.624 4.340 0.723 0.000 0.235 270 R C 1.848 178.089 176.300 -0.099 0.000 1.127 270 R CA 1.764 57.861 56.100 -0.005 0.000 0.968 270 R CB -0.355 29.943 30.300 -0.003 0.000 0.861 270 R HN 0.482 nan 8.270 nan 0.000 0.440 271 N N -0.155 118.374 118.700 -0.285 0.000 2.416 271 N HA -0.004 5.170 4.740 0.723 0.000 0.177 271 N C 1.495 176.888 175.510 -0.195 0.000 1.036 271 N CA 0.439 53.225 53.050 -0.440 0.000 0.901 271 N CB 0.212 37.885 38.487 -1.356 0.000 0.976 271 N HN 0.104 nan 8.380 nan 0.000 0.444 272 L N 0.053 121.199 121.223 -0.129 0.000 2.102 272 L HA 0.077 4.850 4.340 0.723 0.000 0.202 272 L C 0.666 177.528 176.870 -0.012 0.000 1.076 272 L CA 0.633 55.495 54.840 0.037 0.000 0.761 272 L CB -0.096 41.986 42.059 0.038 0.000 0.921 272 L HN 0.131 nan 8.230 nan 0.000 0.444 273 L N 1.324 122.426 121.223 -0.201 0.000 2.873 273 L HA 0.102 4.876 4.340 0.723 0.000 0.236 273 L C -0.047 176.825 176.870 0.003 0.000 1.375 273 L CA -0.239 54.273 54.840 -0.547 0.000 1.239 273 L CB -0.357 41.365 42.059 -0.562 0.000 1.603 273 L HN 0.180 nan 8.230 nan 0.000 0.430 274 Q N -0.084 119.891 119.800 0.291 0.000 2.372 274 Q HA 0.192 4.966 4.340 0.723 0.000 0.259 274 Q C 0.527 176.798 176.000 0.452 0.000 0.993 274 Q CA -0.192 55.799 55.803 0.314 0.000 0.854 274 Q CB 1.791 30.651 28.738 0.203 0.000 1.231 274 Q HN 0.186 nan 8.270 nan 0.000 0.462 275 V N 2.530 122.669 119.914 0.376 0.000 2.490 275 V HA -0.131 4.423 4.120 0.723 0.000 0.250 275 V C 0.695 176.853 176.094 0.108 0.000 1.061 275 V CA 1.770 64.181 62.300 0.186 0.000 1.064 275 V CB -0.373 31.506 31.823 0.093 0.000 0.670 275 V HN 0.787 nan 8.190 nan 0.000 0.461 276 D N 0.734 121.209 120.400 0.126 0.000 2.352 276 D HA 0.072 5.145 4.640 0.723 0.000 0.245 276 D C 1.062 177.429 176.300 0.110 0.000 1.224 276 D CA -0.108 53.948 54.000 0.093 0.000 0.879 276 D CB 1.006 41.859 40.800 0.087 0.000 1.057 276 D HN -0.034 nan 8.370 nan 0.000 0.491 277 L N 3.446 124.720 121.223 0.086 0.000 2.187 277 L HA -0.160 4.613 4.340 0.723 0.000 0.213 277 L C 2.405 179.332 176.870 0.094 0.000 1.100 277 L CA 1.535 56.433 54.840 0.096 0.000 0.765 277 L CB -1.589 40.507 42.059 0.062 0.000 0.904 277 L HN 0.553 nan 8.230 nan 0.000 0.437 278 T N -3.697 110.904 114.554 0.078 0.000 3.007 278 T HA -0.148 4.636 4.350 0.723 0.000 0.270 278 T C 1.690 176.446 174.700 0.094 0.000 1.107 278 T CA 0.880 63.022 62.100 0.071 0.000 1.118 278 T CB -0.016 68.885 68.868 0.055 0.000 0.889 278 T HN 0.315 nan 8.240 nan 0.000 0.506 279 K N -0.098 120.375 120.400 0.121 0.000 2.360 279 K HA 0.255 5.008 4.320 0.723 0.000 0.196 279 K C 1.000 177.736 176.600 0.225 0.000 1.049 279 K CA -0.413 55.968 56.287 0.158 0.000 1.049 279 K CB 0.505 33.086 32.500 0.134 0.000 0.881 279 K HN 0.194 nan 8.250 nan 0.000 0.542 280 R N 1.620 122.250 120.500 0.218 0.000 2.421 280 R HA 0.026 4.800 4.340 0.723 0.000 0.305 280 R C -0.711 175.787 176.300 0.329 0.000 1.039 280 R CA -0.278 55.987 56.100 0.275 0.000 1.003 280 R CB 0.144 30.618 30.300 0.290 0.000 0.959 280 R HN -0.202 nan 8.270 nan 0.000 0.427 281 F N 3.115 123.097 119.950 0.052 0.000 2.607 281 F HA 0.103 5.062 4.527 0.720 0.000 0.374 281 F C 1.784 177.471 175.800 -0.188 0.000 1.104 281 F CA 1.498 59.470 58.000 -0.047 0.000 1.296 281 F CB 0.849 39.828 39.000 -0.036 0.000 1.085 281 F HN 0.883 nan 8.300 nan 0.000 0.584 282 G N 2.715 111.317 108.800 -0.331 0.000 2.268 282 G HA2 -0.377 4.016 3.960 0.723 0.000 0.240 282 G HA3 -0.377 4.016 3.960 0.723 0.000 0.240 282 G C 1.048 175.821 174.900 -0.212 0.000 1.010 282 G CA 0.454 45.075 45.100 -0.798 0.000 0.618 282 G HN 0.631 nan 8.290 nan 0.000 0.516 283 N N 0.073 118.772 118.700 -0.002 0.000 2.205 283 N HA 0.373 5.546 4.740 0.723 0.000 0.201 283 N C 1.089 176.616 175.510 0.028 0.000 1.128 283 N CA 0.000 53.099 53.050 0.081 0.000 0.867 283 N CB 0.040 38.615 38.487 0.148 0.000 0.996 283 N HN 0.555 nan 8.380 nan 0.000 0.503 284 L N 0.114 121.322 121.223 -0.025 0.000 2.567 284 L HA 0.269 5.042 4.340 0.723 0.000 0.238 284 L C 1.815 178.654 176.870 -0.052 0.000 1.168 284 L CA -0.539 54.282 54.840 -0.032 0.000 0.817 284 L CB 0.301 42.324 42.059 -0.060 0.000 1.409 284 L HN -0.044 nan 8.230 nan 0.000 0.502 285 K N 0.313 120.686 120.400 -0.045 0.000 2.103 285 K HA -0.163 4.591 4.320 0.723 0.000 0.207 285 K C 1.319 177.880 176.600 -0.066 0.000 1.048 285 K CA 1.905 58.166 56.287 -0.043 0.000 0.930 285 K CB 0.051 32.531 32.500 -0.033 0.000 0.716 285 K HN 0.493 nan 8.250 nan 0.000 0.444 286 N N -0.050 118.590 118.700 -0.101 0.000 2.461 286 N HA 0.089 5.263 4.740 0.723 0.000 0.188 286 N C 0.567 175.983 175.510 -0.156 0.000 1.134 286 N CA 0.767 53.743 53.050 -0.125 0.000 0.878 286 N CB 0.649 39.046 38.487 -0.150 0.000 0.972 286 N HN 0.448 nan 8.380 nan 0.000 0.456 287 G N 0.505 109.212 108.800 -0.155 0.000 2.574 287 G HA2 -0.373 4.021 3.960 0.723 0.000 0.286 287 G HA3 -0.373 4.021 3.960 0.723 0.000 0.286 287 G C 0.946 175.677 174.900 -0.282 0.000 1.212 287 G CA 0.307 45.312 45.100 -0.157 0.000 0.979 287 G HN 0.259 nan 8.290 nan 0.000 0.557 288 V N 1.840 121.601 119.914 -0.255 0.000 2.759 288 V HA -0.082 4.471 4.120 0.723 0.000 0.256 288 V C 2.510 178.385 176.094 -0.366 0.000 1.080 288 V CA 2.678 64.746 62.300 -0.387 0.000 1.101 288 V CB -0.668 31.026 31.823 -0.216 0.000 0.698 288 V HN 0.628 nan 8.190 nan 0.000 0.477 289 N N 0.519 119.050 118.700 -0.283 0.000 2.289 289 N HA -0.157 5.017 4.740 0.723 0.000 0.184 289 N C 1.383 176.753 175.510 -0.232 0.000 1.016 289 N CA 1.646 54.547 53.050 -0.248 0.000 0.872 289 N CB -0.359 38.021 38.487 -0.179 0.000 0.973 289 N HN 0.540 nan 8.380 nan 0.000 0.433 290 D N 1.041 121.237 120.400 -0.341 0.000 2.182 290 D HA -0.091 4.983 4.640 0.723 0.000 0.201 290 D C 2.004 178.141 176.300 -0.272 0.000 0.986 290 D CA 0.658 54.347 54.000 -0.518 0.000 0.847 290 D CB -0.051 40.104 40.800 -1.076 0.000 0.942 290 D HN 0.367 nan 8.370 nan 0.000 0.467 291 I N 0.439 120.898 120.570 -0.185 0.000 2.339 291 I HA -0.129 4.475 4.170 0.723 0.000 0.245 291 I C 2.281 178.486 176.117 0.146 0.000 1.096 291 I CA 0.618 61.979 61.300 0.102 0.000 1.408 291 I CB 0.004 37.953 38.000 -0.085 0.000 1.092 291 I HN -0.175 nan 8.210 nan 0.000 0.423 292 K N 0.803 121.100 120.400 -0.171 0.000 2.147 292 K HA -0.114 4.640 4.320 0.723 0.000 0.205 292 K C 1.161 177.919 176.600 0.264 0.000 1.049 292 K CA 1.144 57.297 56.287 -0.224 0.000 0.936 292 K CB -0.220 31.771 32.500 -0.848 0.000 0.722 292 K HN 0.298 nan 8.250 nan 0.000 0.446 293 N N 0.205 119.009 118.700 0.174 0.000 2.336 293 N HA -0.066 5.108 4.740 0.723 0.000 0.189 293 N C 0.177 175.861 175.510 0.289 0.000 1.113 293 N CA 0.176 53.353 53.050 0.212 0.000 0.858 293 N CB -0.032 38.502 38.487 0.079 0.000 0.970 293 N HN 0.245 nan 8.380 nan 0.000 0.471 294 H N 1.621 120.904 119.070 0.355 0.000 2.790 294 H HA 0.035 5.025 4.556 0.723 0.000 0.358 294 H C 0.686 176.223 175.328 0.350 0.000 1.103 294 H CA 0.706 56.990 56.048 0.393 0.000 1.426 294 H CB 1.213 31.288 29.762 0.522 0.000 1.424 294 H HN -0.120 nan 8.280 nan 0.000 0.599 295 K N 3.066 123.406 120.400 -0.100 0.000 2.103 295 K HA -0.203 4.551 4.320 0.723 0.000 0.207 295 K C 1.922 178.662 176.600 0.233 0.000 1.048 295 K CA 1.680 57.988 56.287 0.035 0.000 0.930 295 K CB -0.202 32.230 32.500 -0.114 0.000 0.716 295 K HN 0.603 nan 8.250 nan 0.000 0.444 296 W N 0.003 121.478 121.300 0.292 0.000 2.392 296 W HA -0.100 4.989 4.660 0.716 0.000 0.279 296 W C 0.711 177.137 176.519 -0.154 0.000 1.225 296 W CA 1.151 58.501 57.345 0.008 0.000 1.233 296 W CB 0.013 29.391 29.460 -0.136 0.000 1.122 296 W HN -0.036 nan 8.180 nan 0.000 0.561 297 F N -0.129 119.979 119.950 0.263 0.000 2.693 297 F HA 0.267 5.226 4.527 0.720 0.000 0.303 297 F C 2.149 177.943 175.800 -0.010 0.000 1.097 297 F CA 0.501 58.537 58.000 0.059 0.000 1.330 297 F CB -0.993 38.226 39.000 0.365 0.000 1.067 297 F HN -0.075 nan 8.300 nan 0.000 0.565 298 A N 0.065 122.969 122.820 0.140 0.000 1.978 298 A HA -0.238 4.516 4.320 0.723 0.000 0.220 298 A C 2.278 179.857 177.584 -0.008 0.000 1.170 298 A CA 2.322 54.408 52.037 0.082 0.000 0.636 298 A CB -1.279 17.749 19.000 0.047 0.000 0.810 298 A HN 0.378 nan 8.150 nan 0.000 0.448 299 T N -3.248 111.251 114.554 -0.092 0.000 3.160 299 T HA 0.102 4.886 4.350 0.723 0.000 0.257 299 T C 0.573 175.170 174.700 -0.172 0.000 1.147 299 T CA 0.844 62.866 62.100 -0.130 0.000 1.064 299 T CB -0.572 68.191 68.868 -0.174 0.000 0.949 299 T HN 0.218 nan 8.240 nan 0.000 0.526 300 T N 3.368 117.790 114.554 -0.220 0.000 2.780 300 T HA 0.305 5.089 4.350 0.723 0.000 0.294 300 T C -0.612 173.816 174.700 -0.453 0.000 0.949 300 T CA -0.512 61.333 62.100 -0.426 0.000 1.074 300 T CB 1.130 69.563 68.868 -0.725 0.000 0.910 300 T HN 0.217 nan 8.240 nan 0.000 0.501 301 D N 2.217 122.429 120.400 -0.313 0.000 2.428 301 D HA 0.193 5.266 4.640 0.723 0.000 0.221 301 D C 0.238 176.465 176.300 -0.121 0.000 1.123 301 D CA -0.858 53.053 54.000 -0.148 0.000 0.869 301 D CB 0.349 41.119 40.800 -0.051 0.000 1.032 301 D HN 0.579 nan 8.370 nan 0.000 0.506 302 W N 3.134 124.458 121.300 0.041 0.000 2.374 302 W HA -0.034 5.048 4.660 0.704 0.000 0.288 302 W C 1.958 178.524 176.519 0.078 0.000 1.218 302 W CA 0.129 57.504 57.345 0.049 0.000 1.245 302 W CB -0.229 29.242 29.460 0.018 0.000 1.126 302 W HN 0.455 nan 8.180 nan 0.000 0.545 303 I N -0.107 120.607 120.570 0.240 0.000 2.353 303 I HA -0.199 4.405 4.170 0.723 0.000 0.248 303 I C 2.562 178.778 176.117 0.166 0.000 1.119 303 I CA 1.154 62.551 61.300 0.162 0.000 1.417 303 I CB -0.959 37.089 38.000 0.080 0.000 1.078 303 I HN -0.058 nan 8.210 nan 0.000 0.421 304 A N 1.355 124.246 122.820 0.118 0.000 1.930 304 A HA -0.121 4.633 4.320 0.723 0.000 0.217 304 A C 2.282 179.956 177.584 0.149 0.000 1.175 304 A CA 1.157 53.254 52.037 0.099 0.000 0.627 304 A CB -0.471 18.564 19.000 0.059 0.000 0.815 304 A HN 0.270 nan 8.150 nan 0.000 0.443 305 I N -1.478 119.195 120.570 0.172 0.000 2.142 305 I HA -0.232 4.371 4.170 0.723 0.000 0.240 305 I C 2.439 178.767 176.117 0.352 0.000 1.078 305 I CA 1.750 63.196 61.300 0.244 0.000 1.343 305 I CB -1.512 36.564 38.000 0.127 0.000 1.046 305 I HN 0.585 nan 8.210 nan 0.000 0.405 306 Y N 2.181 122.604 120.300 0.205 0.000 2.165 306 Y HA -0.264 4.736 4.550 0.750 0.000 0.286 306 Y C 2.608 178.435 175.900 -0.121 0.000 1.155 306 Y CA 1.787 59.929 58.100 0.069 0.000 1.164 306 Y CB -0.279 38.156 38.460 -0.042 0.000 0.978 306 Y HN 0.254 nan 8.280 nan 0.000 0.513 307 Q N 0.859 120.663 119.800 0.007 0.000 2.472 307 Q HA -0.049 4.725 4.340 0.723 0.000 0.208 307 Q C 0.045 175.915 176.000 -0.216 0.000 0.958 307 Q CA 0.810 56.540 55.803 -0.122 0.000 0.932 307 Q CB -0.058 28.689 28.738 0.016 0.000 1.007 307 Q HN 0.528 nan 8.270 nan 0.000 0.508 308 R N -0.334 120.050 120.500 -0.193 0.000 3.416 308 R HA -0.194 4.580 4.340 0.723 0.000 0.263 308 R C -0.074 176.147 176.300 -0.132 0.000 1.053 308 R CA 0.559 56.421 56.100 -0.396 0.000 0.705 308 R CB -1.593 28.136 30.300 -0.952 0.000 1.124 308 R HN 0.041 nan 8.270 nan 0.000 0.444 309 K N 0.479 120.899 120.400 0.034 0.000 2.323 309 K HA 0.165 4.919 4.320 0.723 0.000 0.197 309 K C 1.027 177.704 176.600 0.129 0.000 1.043 309 K CA 0.573 56.894 56.287 0.057 0.000 0.997 309 K CB 0.406 32.925 32.500 0.031 0.000 0.807 309 K HN 0.186 nan 8.250 nan 0.000 0.497 310 V N 3.086 123.140 119.914 0.233 0.000 2.740 310 V HA -0.061 4.492 4.120 0.723 0.000 0.303 310 V C 0.241 176.444 176.094 0.181 0.000 1.054 310 V CA -0.135 62.283 62.300 0.197 0.000 1.106 310 V CB 0.352 32.317 31.823 0.237 0.000 0.957 310 V HN 0.184 nan 8.190 nan 0.000 0.486 311 E N 2.789 122.982 120.200 -0.013 0.000 2.290 311 E HA 0.485 5.268 4.350 0.723 0.000 0.277 311 E C 0.233 176.601 176.600 -0.387 0.000 1.035 311 E CA -0.050 56.279 56.400 -0.118 0.000 0.873 311 E CB 0.752 30.367 29.700 -0.141 0.000 1.029 311 E HN 0.855 nan 8.360 nan 0.000 0.419 312 A N 5.401 127.935 122.820 -0.477 0.000 2.477 312 A HA 0.193 4.947 4.320 0.723 0.000 0.246 312 A C -1.235 175.839 177.584 -0.850 0.000 1.078 312 A CA -1.035 50.375 52.037 -1.045 0.000 0.770 312 A CB 0.042 18.653 19.000 -0.649 0.000 1.011 312 A HN 0.559 nan 8.150 nan 0.000 0.494 313 P HA 0.000 nan 4.420 nan 0.000 0.226 313 P C -0.203 176.747 177.300 -0.583 0.000 1.153 313 P CA 1.041 63.669 63.100 -0.787 0.000 0.777 313 P CB 0.009 31.123 31.700 -0.977 0.000 0.794 314 F N 0.398 119.911 119.950 -0.729 0.000 2.588 314 F HA 0.525 5.482 4.527 0.716 0.000 0.318 314 F C -1.658 173.968 175.800 -0.290 0.000 1.155 314 F CA -1.567 56.165 58.000 -0.447 0.000 0.967 314 F CB 1.209 39.967 39.000 -0.403 0.000 1.236 314 F HN -0.361 nan 8.300 nan 0.000 0.455 315 I N 7.118 127.089 120.570 -0.998 0.000 2.465 315 I HA 0.433 5.037 4.170 0.723 0.000 0.291 315 I C -2.336 173.118 176.117 -1.106 0.000 1.014 315 I CA -2.101 58.691 61.300 -0.846 0.000 1.093 315 I CB 2.247 40.034 38.000 -0.355 0.000 1.267 315 I HN 0.439 nan 8.210 nan 0.000 0.431 316 P HA 0.183 nan 4.420 nan 0.000 0.276 316 P C -0.912 175.742 177.300 -1.076 0.000 1.244 316 P CA -0.728 61.812 63.100 -0.933 0.000 0.801 316 P CB 0.692 31.973 31.700 -0.700 0.000 1.006 317 K N 1.390 121.361 120.400 -0.715 0.000 2.322 317 K HA 0.339 5.093 4.320 0.723 0.000 0.283 317 K C -1.213 174.923 176.600 -0.772 0.000 1.042 317 K CA -0.019 55.950 56.287 -0.530 0.000 0.958 317 K CB -0.040 32.349 32.500 -0.185 0.000 0.984 317 K HN 0.281 nan 8.250 nan 0.000 0.473 318 F N 3.256 123.221 119.950 0.024 0.000 2.557 318 F HA 0.296 5.252 4.527 0.715 0.000 0.316 318 F C 0.822 176.643 175.800 0.034 0.000 1.141 318 F CA -1.016 57.005 58.000 0.037 0.000 0.922 318 F CB 1.708 40.719 39.000 0.019 0.000 1.194 318 F HN 0.433 nan 8.300 nan 0.000 0.443 319 K N 1.316 121.850 120.400 0.223 0.000 2.116 319 K HA 0.354 5.108 4.320 0.723 0.000 0.203 319 K C 0.807 177.485 176.600 0.128 0.000 1.052 319 K CA 0.916 57.288 56.287 0.141 0.000 0.952 319 K CB 0.175 32.740 32.500 0.109 0.000 0.729 319 K HN 0.965 nan 8.250 nan 0.000 0.446 320 G N 0.182 109.067 108.800 0.142 0.000 2.325 320 G HA2 0.181 4.575 3.960 0.723 0.000 0.295 320 G HA3 0.181 4.575 3.960 0.723 0.000 0.295 320 G C -3.009 171.914 174.900 0.039 0.000 1.274 320 G CA -0.981 44.166 45.100 0.079 0.000 0.857 320 G HN -0.183 nan 8.290 nan 0.000 0.499 321 P HA 0.393 nan 4.420 nan 0.000 0.268 321 P C 0.895 178.076 177.300 -0.198 0.000 1.204 321 P CA 1.708 64.785 63.100 -0.038 0.000 0.768 321 P CB 0.925 32.669 31.700 0.073 0.000 0.842 322 G N 1.833 110.374 108.800 -0.432 0.000 2.155 322 G HA2 -0.259 4.134 3.960 0.723 0.000 0.257 322 G HA3 -0.259 4.134 3.960 0.723 0.000 0.257 322 G C 0.031 174.861 174.900 -0.116 0.000 0.983 322 G CA 0.234 44.987 45.100 -0.578 0.000 0.676 322 G HN 0.730 nan 8.290 nan 0.000 0.528 323 D N -0.082 120.355 120.400 0.062 0.000 2.304 323 D HA 0.539 5.612 4.640 0.723 0.000 0.250 323 D C 1.446 177.918 176.300 0.288 0.000 1.107 323 D CA 0.635 54.733 54.000 0.162 0.000 0.885 323 D CB 0.783 41.706 40.800 0.206 0.000 1.192 323 D HN 0.322 nan 8.370 nan 0.000 0.436 324 T N -0.857 113.853 114.554 0.260 0.000 3.170 324 T HA 0.088 4.872 4.350 0.723 0.000 0.288 324 T C 1.388 176.329 174.700 0.401 0.000 0.992 324 T CA 0.160 62.474 62.100 0.357 0.000 0.909 324 T CB -0.444 68.520 68.868 0.159 0.000 1.133 324 T HN 0.298 nan 8.240 nan 0.000 0.530 325 S N 2.028 117.905 115.700 0.296 0.000 2.469 325 S HA -0.071 4.833 4.470 0.723 0.000 0.238 325 S C 1.533 176.256 174.600 0.204 0.000 0.998 325 S CA 0.372 58.701 58.200 0.214 0.000 0.957 325 S CB -0.618 62.670 63.200 0.146 0.000 0.764 325 S HN 0.489 nan 8.310 nan 0.000 0.514 326 N N 0.603 119.462 118.700 0.265 0.000 2.449 326 N HA 0.248 5.421 4.740 0.723 0.000 0.191 326 N C -0.842 174.645 175.510 -0.038 0.000 1.161 326 N CA 0.296 53.418 53.050 0.119 0.000 0.863 326 N CB -0.047 38.529 38.487 0.148 0.000 0.980 326 N HN 0.440 nan 8.380 nan 0.000 0.458 327 F N 0.575 120.627 119.950 0.171 0.000 2.492 327 F HA 0.278 5.234 4.527 0.715 0.000 0.327 327 F C 0.914 176.800 175.800 0.143 0.000 1.079 327 F CA -1.118 56.999 58.000 0.194 0.000 0.967 327 F CB 1.217 40.368 39.000 0.250 0.000 1.169 327 F HN -0.235 nan 8.300 nan 0.000 0.472 328 D N 1.105 121.684 120.400 0.299 0.000 2.360 328 D HA 0.065 5.139 4.640 0.723 0.000 0.242 328 D C -0.729 175.622 176.300 0.086 0.000 1.184 328 D CA 0.190 54.246 54.000 0.092 0.000 0.930 328 D CB 0.713 41.458 40.800 -0.092 0.000 1.161 328 D HN 0.384 nan 8.370 nan 0.000 0.447 329 D N 0.540 120.903 120.400 -0.062 0.000 2.225 329 D HA 0.237 5.311 4.640 0.723 0.000 0.248 329 D C -0.406 175.776 176.300 -0.196 0.000 1.096 329 D CA 0.054 54.047 54.000 -0.011 0.000 0.863 329 D CB 0.699 41.505 40.800 0.009 0.000 1.156 329 D HN 0.225 nan 8.370 nan 0.000 0.450 330 Y N 0.031 120.367 120.300 0.060 0.000 2.524 330 Y HA 0.178 5.161 4.550 0.722 0.000 0.344 330 Y C 0.861 176.780 175.900 0.032 0.000 1.012 330 Y CA -1.002 57.125 58.100 0.044 0.000 1.068 330 Y CB 1.314 39.799 38.460 0.042 0.000 1.249 330 Y HN 0.237 nan 8.280 nan 0.000 0.468 331 E N 2.133 122.439 120.200 0.176 0.000 2.376 331 E HA 0.025 4.808 4.350 0.723 0.000 0.266 331 E C -0.848 175.814 176.600 0.103 0.000 1.009 331 E CA -0.326 56.137 56.400 0.106 0.000 0.902 331 E CB 0.590 30.337 29.700 0.079 0.000 0.972 331 E HN 0.465 nan 8.360 nan 0.000 0.439 332 E N 3.471 123.716 120.200 0.075 0.000 2.249 332 E HA 0.179 4.962 4.350 0.723 0.000 0.280 332 E C -0.658 175.969 176.600 0.045 0.000 1.016 332 E CA -0.119 56.316 56.400 0.058 0.000 0.830 332 E CB 1.548 31.279 29.700 0.051 0.000 1.081 332 E HN 0.507 nan 8.360 nan 0.000 0.395 333 E N 1.841 122.063 120.200 0.037 0.000 2.275 333 E HA 0.153 4.936 4.350 0.723 0.000 0.270 333 E C -1.027 175.590 176.600 0.029 0.000 0.882 333 E CA -0.774 55.644 56.400 0.031 0.000 0.758 333 E CB 1.200 30.916 29.700 0.027 0.000 1.195 333 E HN 0.413 nan 8.360 nan 0.000 0.419 334 E N 3.644 123.862 120.200 0.030 0.000 2.653 334 E HA -0.084 4.699 4.350 0.723 0.000 0.264 334 E C -0.260 176.361 176.600 0.035 0.000 0.949 334 E CA 0.540 56.959 56.400 0.033 0.000 0.953 334 E CB 0.387 30.105 29.700 0.030 0.000 0.925 334 E HN 0.384 nan 8.360 nan 0.000 0.475 335 I N 3.227 123.825 120.570 0.047 0.000 2.291 335 I HA 0.136 4.740 4.170 0.723 0.000 0.292 335 I C 0.648 176.801 176.117 0.059 0.000 1.064 335 I CA -0.305 61.030 61.300 0.060 0.000 1.269 335 I CB 0.358 38.417 38.000 0.098 0.000 1.418 335 I HN 0.470 nan 8.210 nan 0.000 0.485 336 R N 5.480 126.006 120.500 0.044 0.000 2.312 336 R HA 0.662 5.435 4.340 0.723 0.000 0.311 336 R C -0.830 175.497 176.300 0.045 0.000 1.004 336 R CA -0.444 55.680 56.100 0.041 0.000 0.902 336 R CB 1.603 31.920 30.300 0.028 0.000 1.073 336 R HN 0.398 nan 8.270 nan 0.000 0.457 340 N N 3.608 122.323 118.700 0.025 0.000 2.399 340 N HA 0.282 5.456 4.740 0.723 0.000 0.295 340 N C -0.898 174.627 175.510 0.026 0.000 1.048 340 N CA -0.295 52.770 53.050 0.024 0.000 0.886 340 N CB 2.337 40.836 38.487 0.020 0.000 1.185 340 N HN 0.301 nan 8.380 nan 0.000 0.487 341 E N 1.921 122.139 120.200 0.030 0.000 2.366 341 E HA -0.013 4.771 4.350 0.723 0.000 0.266 341 E C -0.638 175.981 176.600 0.032 0.000 1.015 341 E CA -0.080 56.340 56.400 0.034 0.000 0.906 341 E CB 0.431 30.155 29.700 0.041 0.000 0.979 341 E HN 0.131 nan 8.360 nan 0.000 0.443 342 K N 3.191 123.608 120.400 0.029 0.000 2.159 342 K HA 0.216 4.969 4.320 0.723 0.000 0.266 342 K C -0.104 176.539 176.600 0.072 0.000 0.975 342 K CA -0.591 55.718 56.287 0.036 0.000 0.865 342 K CB 1.243 33.753 32.500 0.017 0.000 1.087 342 K HN 0.743 nan 8.250 nan 0.000 0.446 343 C N 1.994 121.345 119.300 0.084 0.000 4.350 343 C HA -0.131 4.763 4.460 0.723 0.000 0.302 343 C C 1.924 177.011 174.990 0.162 0.000 1.390 343 C CA 0.591 59.688 59.018 0.132 0.000 2.016 343 C CB -2.403 25.503 27.740 0.277 0.000 1.271 343 C HN 1.069 nan 8.230 nan 0.000 0.760 344 G N 0.486 109.342 108.800 0.093 0.000 2.459 344 G HA2 -0.266 4.127 3.960 0.723 0.000 0.217 344 G HA3 -0.266 4.127 3.960 0.723 0.000 0.217 344 G C 1.371 176.310 174.900 0.064 0.000 1.183 344 G CA 1.378 46.532 45.100 0.089 0.000 0.776 344 G HN 0.683 nan 8.290 nan 0.000 0.552 345 K N 0.264 120.671 120.400 0.013 0.000 2.057 345 K HA -0.073 4.680 4.320 0.723 0.000 0.207 345 K C 2.478 179.023 176.600 -0.090 0.000 1.049 345 K CA 1.510 57.782 56.287 -0.025 0.000 0.931 345 K CB -0.098 32.379 32.500 -0.037 0.000 0.714 345 K HN 0.274 nan 8.250 nan 0.000 0.440 346 E N -0.594 119.495 120.200 -0.185 0.000 2.118 346 E HA -0.160 4.623 4.350 0.723 0.000 0.195 346 E C 0.658 176.898 176.600 -0.601 0.000 0.992 346 E CA 1.373 57.491 56.400 -0.470 0.000 0.804 346 E CB -0.002 29.261 29.700 -0.727 0.000 0.741 346 E HN 0.297 nan 8.360 nan 0.000 0.458 347 F N -0.729 119.216 119.950 -0.009 0.000 2.708 347 F HA 0.294 5.255 4.527 0.722 0.000 0.300 347 F C 1.764 177.604 175.800 0.068 0.000 1.118 347 F CA -0.275 57.739 58.000 0.022 0.000 1.307 347 F CB 0.193 39.159 39.000 -0.058 0.000 0.986 347 F HN -0.119 nan 8.300 nan 0.000 0.522 348 S N 1.270 117.045 115.700 0.126 0.000 2.365 348 S HA -0.280 4.623 4.470 0.723 0.000 0.225 348 S C 2.153 176.827 174.600 0.124 0.000 1.039 348 S CA 2.368 60.632 58.200 0.106 0.000 1.033 348 S CB -0.221 63.004 63.200 0.042 0.000 0.887 348 S HN 0.692 nan 8.310 nan 0.000 0.447 349 E N -0.866 119.399 120.200 0.109 0.000 2.427 349 E HA 0.015 4.799 4.350 0.723 0.000 0.196 349 E C 0.816 177.485 176.600 0.116 0.000 1.028 349 E CA -0.145 56.300 56.400 0.075 0.000 0.864 349 E CB -0.314 29.392 29.700 0.011 0.000 0.813 349 E HN 0.559 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.996 119.950 0.077 0.000 2.286 350 F HA 0.000 4.960 4.527 0.722 0.000 0.279 350 F CA 0.000 58.045 58.000 0.076 0.000 1.383 350 F CB 0.000 39.067 39.000 0.111 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574