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 3c72_1_B DATA FIRST_RESID 7 DATA SEQUENCE DVTIKSDAPD TLLLEKHADY IASYGSXKDD YEYCMSEYLR MSGVYWGLTV DATA SEQUENCE MDLMGQLHRM NKEEILVFIK SCQHECGGVS ASIGHDPHLL YTLSAVQILT DATA SEQUENCE LYDSIHVINV DKVVAYVQSL QKEDGSFAGD IWGEIDTRFS FCAVATLALL DATA SEQUENCE GKLDAINVEK AIEFVLSCMN FDGGFGCRPG SESHAGQIYC CTGFLAITSQ DATA SEQUENCE LHQVNSDLLG WWLCERQLPS GGLNGRPEKL PDVCYSWWVL ASLKIIGRLH DATA SEQUENCE WIDREKLRSF ILACQDEETG GFADRPGDMV DPFHTLFGIA GLSLLGEEQI DATA SEQUENCE KPVSPVFCMP EEVLQRVNVQ PELVS 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.292 176.300 -0.014 0.000 2.045 7 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 7 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 8 V N 1.971 121.887 119.914 0.003 0.000 3.226 8 V HA 0.799 4.900 4.120 -0.032 0.000 0.304 8 V C -0.892 175.232 176.094 0.050 0.000 1.336 8 V CA -0.032 62.277 62.300 0.015 0.000 1.066 8 V CB 2.120 33.940 31.823 -0.005 0.000 1.087 8 V HN 0.575 nan 8.190 nan 0.000 0.451 9 T N 2.077 116.689 114.554 0.097 0.000 2.749 9 T HA 0.531 4.862 4.350 -0.032 0.000 0.295 9 T C 0.004 174.760 174.700 0.094 0.000 0.936 9 T CA -0.239 61.928 62.100 0.110 0.000 1.060 9 T CB 0.028 68.999 68.868 0.172 0.000 0.904 9 T HN 0.618 nan 8.240 nan 0.000 0.500 10 I N 3.698 124.302 120.570 0.057 0.000 2.556 10 I HA 0.180 4.331 4.170 -0.032 0.000 0.284 10 I C 0.237 176.378 176.117 0.040 0.000 1.114 10 I CA -0.492 60.834 61.300 0.045 0.000 1.418 10 I CB 0.602 38.618 38.000 0.026 0.000 1.394 10 I HN 0.678 nan 8.210 nan 0.000 0.552 11 K N 5.144 125.566 120.400 0.038 0.000 2.164 11 K HA 0.455 4.756 4.320 -0.032 0.000 0.258 11 K C -0.089 176.511 176.600 -0.001 0.000 0.951 11 K CA -0.795 55.502 56.287 0.017 0.000 0.844 11 K CB 1.572 34.093 32.500 0.035 0.000 1.099 11 K HN 0.585 nan 8.250 nan 0.000 0.435 12 S N 0.081 115.769 115.700 -0.020 0.000 2.521 12 S HA 0.270 4.721 4.470 -0.032 0.000 0.278 12 S C -0.174 174.411 174.600 -0.025 0.000 1.140 12 S CA -0.614 57.574 58.200 -0.021 0.000 1.028 12 S CB 0.226 63.410 63.200 -0.026 0.000 1.203 12 S HN 0.548 nan 8.310 nan 0.000 0.491 13 D N 1.567 121.950 120.400 -0.027 0.000 2.619 13 D HA 0.583 5.204 4.640 -0.032 0.000 0.224 13 D C 0.184 176.459 176.300 -0.041 0.000 1.133 13 D CA 0.054 54.037 54.000 -0.028 0.000 1.017 13 D CB -0.115 40.671 40.800 -0.023 0.000 1.077 13 D HN 0.691 nan 8.370 nan 0.000 0.503 14 A N 2.519 125.309 122.820 -0.050 0.000 2.246 14 A HA 0.598 4.899 4.320 -0.032 0.000 0.291 14 A C -2.112 175.432 177.584 -0.066 0.000 1.103 14 A CA -1.076 50.918 52.037 -0.071 0.000 0.844 14 A CB 0.035 18.978 19.000 -0.095 0.000 1.136 14 A HN 0.230 nan 8.150 nan 0.000 0.500 15 P HA 0.134 nan 4.420 nan 0.000 0.266 15 P C -0.963 176.306 177.300 -0.051 0.000 1.195 15 P CA 0.350 63.404 63.100 -0.076 0.000 0.768 15 P CB 0.420 32.054 31.700 -0.110 0.000 0.838 16 D N -1.346 119.036 120.400 -0.031 0.000 2.599 16 D HA 0.116 4.737 4.640 -0.032 0.000 0.249 16 D C -0.206 176.095 176.300 0.003 0.000 1.313 16 D CA -0.289 53.706 54.000 -0.008 0.000 0.815 16 D CB -0.151 40.647 40.800 -0.003 0.000 1.077 16 D HN 0.288 nan 8.370 nan 0.000 0.492 17 T N -0.141 114.409 114.554 -0.006 0.000 2.893 17 T HA 0.494 4.825 4.350 -0.032 0.000 0.293 17 T C -1.273 173.436 174.700 0.015 0.000 1.027 17 T CA -0.947 61.154 62.100 0.002 0.000 0.988 17 T CB 1.298 70.156 68.868 -0.016 0.000 1.043 17 T HN 0.052 nan 8.240 nan 0.000 0.461 18 L N 5.562 126.811 121.223 0.044 0.000 2.313 18 L HA 0.526 4.847 4.340 -0.032 0.000 0.282 18 L C -0.592 176.309 176.870 0.052 0.000 1.092 18 L CA -0.013 54.880 54.840 0.088 0.000 0.831 18 L CB 0.161 42.286 42.059 0.111 0.000 1.159 18 L HN 0.713 nan 8.230 nan 0.000 0.442 19 L N 6.753 127.997 121.223 0.036 0.000 2.959 19 L HA 0.202 4.523 4.340 -0.032 0.000 0.236 19 L C 1.265 178.028 176.870 -0.177 0.000 1.296 19 L CA -0.210 54.539 54.840 -0.151 0.000 1.047 19 L CB 0.152 41.998 42.059 -0.356 0.000 1.395 19 L HN 0.737 nan 8.230 nan 0.000 0.492 20 L N 0.420 121.680 121.223 0.061 0.000 1.990 20 L HA -0.238 4.083 4.340 -0.032 0.000 0.213 20 L C 2.621 179.525 176.870 0.057 0.000 1.072 20 L CA 1.692 56.622 54.840 0.150 0.000 0.755 20 L CB -0.329 41.797 42.059 0.112 0.000 0.889 20 L HN 0.684 nan 8.230 nan 0.000 0.432 21 E N 1.031 121.229 120.200 -0.004 0.000 2.241 21 E HA -0.408 3.923 4.350 -0.032 0.000 0.244 21 E C 2.062 178.634 176.600 -0.047 0.000 1.070 21 E CA 2.740 59.124 56.400 -0.027 0.000 0.998 21 E CB -0.885 28.786 29.700 -0.048 0.000 0.879 21 E HN 0.483 nan 8.360 nan 0.000 0.501 22 K N 1.803 122.114 120.400 -0.148 0.000 2.057 22 K HA -0.166 4.135 4.320 -0.032 0.000 0.207 22 K C 2.106 178.680 176.600 -0.043 0.000 1.049 22 K CA 1.878 58.078 56.287 -0.145 0.000 0.931 22 K CB -1.321 31.016 32.500 -0.272 0.000 0.714 22 K HN 0.448 nan 8.250 nan 0.000 0.440 23 H N 0.060 119.171 119.070 0.067 0.000 2.352 23 H HA 0.036 4.573 4.556 -0.031 0.000 0.299 23 H C 2.586 178.007 175.328 0.156 0.000 1.097 23 H CA 1.502 57.634 56.048 0.140 0.000 1.311 23 H CB -0.655 29.201 29.762 0.156 0.000 1.377 23 H HN 0.558 nan 8.280 nan 0.000 0.504 24 A N 1.322 124.258 122.820 0.193 0.000 1.877 24 A HA -0.177 4.124 4.320 -0.032 0.000 0.216 24 A C 2.152 179.786 177.584 0.084 0.000 1.186 24 A CA 1.837 53.938 52.037 0.107 0.000 0.620 24 A CB -0.361 18.674 19.000 0.060 0.000 0.822 24 A HN 0.259 nan 8.150 nan 0.000 0.443 25 D N -1.594 118.858 120.400 0.085 0.000 2.104 25 D HA -0.185 4.436 4.640 -0.032 0.000 0.194 25 D C 1.682 178.049 176.300 0.112 0.000 0.994 25 D CA 1.683 55.727 54.000 0.073 0.000 0.830 25 D CB -0.499 40.337 40.800 0.060 0.000 0.959 25 D HN 0.581 nan 8.370 nan 0.000 0.452 26 Y N 1.086 121.416 120.300 0.050 0.000 2.165 26 Y HA -0.198 4.333 4.550 -0.032 0.000 0.286 26 Y C 2.027 177.994 175.900 0.112 0.000 1.155 26 Y CA 1.279 59.430 58.100 0.085 0.000 1.164 26 Y CB -0.139 38.382 38.460 0.101 0.000 0.978 26 Y HN -0.069 nan 8.280 nan 0.000 0.513 27 I N -0.050 120.475 120.570 -0.075 0.000 2.480 27 I HA -0.107 4.043 4.170 -0.032 0.000 0.251 27 I C 2.586 178.653 176.117 -0.083 0.000 1.124 27 I CA 1.249 62.452 61.300 -0.163 0.000 1.444 27 I CB -1.836 36.130 38.000 -0.057 0.000 1.098 27 I HN 0.321 nan 8.210 nan 0.000 0.428 28 A N -0.123 122.671 122.820 -0.044 0.000 2.019 28 A HA -0.122 4.179 4.320 -0.032 0.000 0.219 28 A C 2.482 180.039 177.584 -0.046 0.000 1.164 28 A CA 1.831 53.845 52.037 -0.038 0.000 0.644 28 A CB -0.401 18.580 19.000 -0.031 0.000 0.805 28 A HN 0.378 nan 8.150 nan 0.000 0.449 29 S N -2.526 113.141 115.700 -0.055 0.000 2.502 29 S HA 0.154 4.605 4.470 -0.032 0.000 0.215 29 S C 0.332 174.859 174.600 -0.121 0.000 1.009 29 S CA -0.586 57.571 58.200 -0.072 0.000 0.908 29 S CB -0.213 62.966 63.200 -0.036 0.000 0.801 29 S HN 0.578 nan 8.310 nan 0.000 0.505 30 Y N 2.400 122.531 120.300 -0.281 0.000 2.729 30 Y HA 0.320 4.852 4.550 -0.031 0.000 0.331 30 Y C 1.222 176.969 175.900 -0.255 0.000 1.208 30 Y CA 1.064 58.980 58.100 -0.308 0.000 1.521 30 Y CB -0.082 38.117 38.460 -0.435 0.000 1.233 30 Y HN 0.249 nan 8.280 nan 0.000 0.539 31 G N 2.627 110.899 108.800 -0.881 0.000 2.211 31 G HA2 -0.223 3.718 3.960 -0.032 0.000 0.201 31 G HA3 -0.223 3.718 3.960 -0.032 0.000 0.201 31 G C 0.155 174.595 174.900 -0.767 0.000 0.997 31 G CA 0.008 44.490 45.100 -1.030 0.000 0.652 31 G HN 0.747 nan 8.290 nan 0.000 0.500 35 D N 0.821 121.161 120.400 -0.100 0.000 2.312 35 D HA -0.020 4.601 4.640 -0.032 0.000 0.211 35 D C 0.752 177.059 176.300 0.012 0.000 0.964 35 D CA 0.661 54.646 54.000 -0.025 0.000 0.877 35 D CB -0.367 40.422 40.800 -0.019 0.000 0.924 35 D HN 0.692 nan 8.370 nan 0.000 0.515 36 D N -1.696 118.685 120.400 -0.031 0.000 2.478 36 D HA -0.064 4.557 4.640 -0.032 0.000 0.234 36 D C 0.666 177.055 176.300 0.148 0.000 1.154 36 D CA -0.255 53.768 54.000 0.040 0.000 0.874 36 D CB 0.603 41.370 40.800 -0.055 0.000 1.198 36 D HN 0.375 nan 8.370 nan 0.000 0.455 37 Y N 2.598 122.939 120.300 0.068 0.000 2.092 37 Y HA -0.136 4.395 4.550 -0.032 0.000 0.282 37 Y C 2.587 178.557 175.900 0.117 0.000 1.126 37 Y CA 2.924 61.074 58.100 0.085 0.000 1.111 37 Y CB -0.574 37.927 38.460 0.069 0.000 0.987 37 Y HN 0.630 nan 8.280 nan 0.000 0.489 38 E N -0.486 119.859 120.200 0.241 0.000 2.204 38 E HA -0.233 4.098 4.350 -0.032 0.000 0.194 38 E C 1.879 178.557 176.600 0.129 0.000 0.989 38 E CA 1.255 57.757 56.400 0.170 0.000 0.824 38 E CB -1.491 28.388 29.700 0.299 0.000 0.756 38 E HN 0.749 nan 8.360 nan 0.000 0.477 39 Y N 0.539 120.844 120.300 0.008 0.000 2.049 39 Y HA -0.276 4.255 4.550 -0.032 0.000 0.277 39 Y C 2.704 178.558 175.900 -0.076 0.000 1.143 39 Y CA 2.139 60.205 58.100 -0.058 0.000 1.115 39 Y CB -0.773 37.575 38.460 -0.187 0.000 0.975 39 Y HN 0.381 nan 8.280 nan 0.000 0.487 40 C N -0.081 119.213 119.300 -0.010 0.000 2.425 40 C HA -0.204 4.237 4.460 -0.032 0.000 0.277 40 C C 2.674 177.588 174.990 -0.128 0.000 1.280 40 C CA 0.968 59.932 59.018 -0.090 0.000 1.744 40 C CB -1.259 26.461 27.740 -0.033 0.000 1.989 40 C HN 0.583 nan 8.230 nan 0.000 0.491 41 M N 1.304 120.798 119.600 -0.175 0.000 2.279 41 M HA -0.073 4.388 4.480 -0.032 0.000 0.264 41 M C 1.979 178.316 176.300 0.062 0.000 1.062 41 M CA 1.307 56.551 55.300 -0.094 0.000 1.099 41 M CB -1.506 30.979 32.600 -0.191 0.000 1.394 41 M HN 0.318 nan 8.290 nan 0.000 0.426 42 S N -0.259 115.395 115.700 -0.077 0.000 2.593 42 S HA -0.011 4.440 4.470 -0.032 0.000 0.217 42 S C 1.610 175.960 174.600 -0.417 0.000 0.966 42 S CA -0.017 58.030 58.200 -0.255 0.000 0.914 42 S CB -0.072 63.005 63.200 -0.205 0.000 0.776 42 S HN 0.466 nan 8.310 nan 0.000 0.523 43 E N 1.484 121.523 120.200 -0.268 0.000 2.187 43 E HA -0.252 4.079 4.350 -0.032 0.000 0.199 43 E C 1.463 177.875 176.600 -0.313 0.000 1.004 43 E CA 1.437 57.662 56.400 -0.292 0.000 0.813 43 E CB -0.178 29.441 29.700 -0.135 0.000 0.736 43 E HN 0.895 nan 8.360 nan 0.000 0.468 44 Y N -0.251 119.987 120.300 -0.104 0.000 2.639 44 Y HA 0.001 4.532 4.550 -0.032 0.000 0.297 44 Y C 1.265 177.011 175.900 -0.257 0.000 1.151 44 Y CA 0.408 58.479 58.100 -0.048 0.000 1.335 44 Y CB -0.183 38.324 38.460 0.078 0.000 0.994 44 Y HN 0.042 nan 8.280 nan 0.000 0.548 45 L N -1.885 118.865 121.223 -0.788 0.000 3.358 45 L HA 0.572 4.893 4.340 -0.032 0.000 0.301 45 L C 1.368 177.906 176.870 -0.553 0.000 1.276 45 L CA -0.588 53.853 54.840 -0.666 0.000 1.028 45 L CB -0.147 41.609 42.059 -0.505 0.000 1.421 45 L HN -0.070 nan 8.230 nan 0.000 0.604 46 R N 0.774 120.977 120.500 -0.495 0.000 2.083 46 R HA -0.122 4.199 4.340 -0.032 0.000 0.237 46 R C 1.932 178.113 176.300 -0.197 0.000 1.137 46 R CA 2.429 58.328 56.100 -0.335 0.000 0.951 46 R CB -0.455 29.687 30.300 -0.264 0.000 0.851 46 R HN 0.484 nan 8.270 nan 0.000 0.434 47 M N -0.006 119.520 119.600 -0.123 0.000 2.106 47 M HA -0.128 4.333 4.480 -0.032 0.000 0.259 47 M C 1.903 178.174 176.300 -0.048 0.000 1.068 47 M CA 2.058 57.369 55.300 0.018 0.000 1.100 47 M CB -0.303 32.293 32.600 -0.007 0.000 1.351 47 M HN 0.198 nan 8.290 nan 0.000 0.404 48 S N -0.270 115.338 115.700 -0.152 0.000 2.395 48 S HA 0.061 4.512 4.470 -0.032 0.000 0.225 48 S C 1.975 175.842 174.600 -1.222 0.000 1.027 48 S CA 0.914 58.876 58.200 -0.397 0.000 0.965 48 S CB -1.037 62.048 63.200 -0.191 0.000 0.812 48 S HN 0.727 nan 8.310 nan 0.000 0.482 49 G N 1.729 109.869 108.800 -1.100 0.000 2.469 49 G HA2 -0.208 3.733 3.960 -0.032 0.000 0.219 49 G HA3 -0.208 3.733 3.960 -0.032 0.000 0.219 49 G C 1.432 176.117 174.900 -0.359 0.000 1.150 49 G CA 1.259 45.870 45.100 -0.816 0.000 0.763 49 G HN 0.424 nan 8.290 nan 0.000 0.561 50 V N 0.060 119.844 119.914 -0.217 0.000 2.307 50 V HA -0.162 3.939 4.120 -0.032 0.000 0.245 50 V C 2.265 178.332 176.094 -0.044 0.000 1.045 50 V CA 1.734 64.000 62.300 -0.056 0.000 1.024 50 V CB -0.804 31.050 31.823 0.052 0.000 0.651 50 V HN 0.516 nan 8.190 nan 0.000 0.449 51 Y N 0.480 120.687 120.300 -0.156 0.000 2.069 51 Y HA -0.304 4.227 4.550 -0.032 0.000 0.278 51 Y C 2.268 178.174 175.900 0.011 0.000 1.175 51 Y CA 1.978 60.025 58.100 -0.088 0.000 1.134 51 Y CB -0.674 37.744 38.460 -0.070 0.000 0.965 51 Y HN 0.285 nan 8.280 nan 0.000 0.498 52 W N 0.654 121.642 121.300 -0.520 0.000 2.318 52 W HA -0.118 4.524 4.660 -0.030 0.000 0.313 52 W C 2.832 179.098 176.519 -0.421 0.000 1.221 52 W CA 1.281 58.262 57.345 -0.607 0.000 1.266 52 W CB -1.659 27.568 29.460 -0.388 0.000 1.150 52 W HN 0.294 nan 8.180 nan 0.000 0.496 53 G N 0.585 109.358 108.800 -0.045 0.000 2.491 53 G HA2 -0.238 3.703 3.960 -0.032 0.000 0.218 53 G HA3 -0.238 3.703 3.960 -0.032 0.000 0.218 53 G C 1.510 176.349 174.900 -0.102 0.000 1.180 53 G CA 1.245 46.297 45.100 -0.079 0.000 0.774 53 G HN 0.057 nan 8.290 nan 0.000 0.562 54 L N 0.952 122.108 121.223 -0.111 0.000 2.017 54 L HA -0.008 4.313 4.340 -0.032 0.000 0.208 54 L C 3.195 179.978 176.870 -0.144 0.000 1.073 54 L CA 1.970 56.734 54.840 -0.126 0.000 0.745 54 L CB -1.337 40.626 42.059 -0.159 0.000 0.894 54 L HN 0.195 nan 8.230 nan 0.000 0.432 55 T N -1.244 113.198 114.554 -0.186 0.000 2.684 55 T HA -0.197 4.134 4.350 -0.032 0.000 0.267 55 T C 2.014 176.626 174.700 -0.147 0.000 1.036 55 T CA 1.646 63.645 62.100 -0.167 0.000 1.148 55 T CB -0.483 68.220 68.868 -0.275 0.000 0.863 55 T HN 0.173 nan 8.240 nan 0.000 0.436 56 V N 1.355 121.164 119.914 -0.175 0.000 2.427 56 V HA -0.111 3.990 4.120 -0.032 0.000 0.248 56 V C 2.266 178.310 176.094 -0.084 0.000 1.051 56 V CA 1.354 63.563 62.300 -0.152 0.000 1.048 56 V CB -0.473 31.243 31.823 -0.179 0.000 0.666 56 V HN 0.385 nan 8.190 nan 0.000 0.456 57 M N -0.385 119.170 119.600 -0.075 0.000 2.086 57 M HA -0.141 4.320 4.480 -0.032 0.000 0.261 57 M C 2.069 178.345 176.300 -0.040 0.000 1.067 57 M CA 2.207 57.476 55.300 -0.052 0.000 1.116 57 M CB -1.493 31.068 32.600 -0.065 0.000 1.348 57 M HN 0.411 nan 8.290 nan 0.000 0.407 58 D N 0.555 120.926 120.400 -0.048 0.000 2.117 58 D HA -0.098 4.522 4.640 -0.032 0.000 0.197 58 D C 2.178 178.476 176.300 -0.005 0.000 0.987 58 D CA 1.004 54.992 54.000 -0.020 0.000 0.829 58 D CB -0.091 40.689 40.800 -0.034 0.000 0.961 58 D HN 0.270 nan 8.370 nan 0.000 0.460 59 L N -0.405 120.804 121.223 -0.023 0.000 2.131 59 L HA -0.090 4.231 4.340 -0.032 0.000 0.210 59 L C 2.053 178.923 176.870 0.001 0.000 1.092 59 L CA 0.733 55.563 54.840 -0.015 0.000 0.759 59 L CB -0.253 41.776 42.059 -0.051 0.000 0.903 59 L HN 0.153 nan 8.230 nan 0.000 0.435 60 M N -0.769 118.833 119.600 0.003 0.000 2.505 60 M HA 0.179 4.640 4.480 -0.032 0.000 0.230 60 M C 1.172 177.496 176.300 0.041 0.000 1.153 60 M CA 0.435 55.752 55.300 0.028 0.000 0.997 60 M CB 0.163 32.786 32.600 0.040 0.000 1.606 60 M HN 0.314 nan 8.290 nan 0.000 0.481 61 G N 1.420 110.246 108.800 0.044 0.000 2.249 61 G HA2 -0.228 3.713 3.960 -0.032 0.000 0.273 61 G HA3 -0.228 3.713 3.960 -0.032 0.000 0.273 61 G C 0.273 175.241 174.900 0.112 0.000 1.036 61 G CA 0.173 45.320 45.100 0.078 0.000 0.824 61 G HN 0.571 nan 8.290 nan 0.000 0.504 62 Q N -1.127 118.685 119.800 0.021 0.000 2.115 62 Q HA 0.292 4.613 4.340 -0.032 0.000 0.249 62 Q C 1.937 177.779 176.000 -0.263 0.000 0.830 62 Q CA -0.463 55.248 55.803 -0.154 0.000 1.104 62 Q CB 0.266 28.933 28.738 -0.118 0.000 1.207 62 Q HN 0.448 nan 8.270 nan 0.000 0.464 63 L N 2.358 123.536 121.223 -0.075 0.000 2.013 63 L HA -0.217 4.104 4.340 -0.032 0.000 0.212 63 L C 2.509 179.368 176.870 -0.017 0.000 1.073 63 L CA 2.270 57.098 54.840 -0.020 0.000 0.753 63 L CB -0.618 41.479 42.059 0.064 0.000 0.890 63 L HN 0.466 nan 8.230 nan 0.000 0.432 64 H N -0.635 118.486 119.070 0.085 0.000 2.492 64 H HA -0.179 4.358 4.556 -0.032 0.000 0.296 64 H C 1.805 177.170 175.328 0.061 0.000 1.095 64 H CA 1.484 57.579 56.048 0.079 0.000 1.281 64 H CB -0.595 29.200 29.762 0.055 0.000 1.374 64 H HN 0.427 nan 8.280 nan 0.000 0.545 65 R N -0.241 120.018 120.500 -0.402 0.000 2.307 65 R HA 0.103 4.424 4.340 -0.032 0.000 0.199 65 R C 0.417 176.685 176.300 -0.054 0.000 1.000 65 R CA 0.071 56.070 56.100 -0.168 0.000 1.023 65 R CB 0.196 30.356 30.300 -0.234 0.000 0.908 65 R HN 0.196 nan 8.270 nan 0.000 0.473 66 M N -0.054 119.535 119.600 -0.018 0.000 2.371 66 M HA 0.123 4.584 4.480 -0.032 0.000 0.301 66 M C -0.141 176.204 176.300 0.075 0.000 1.173 66 M CA -0.908 54.416 55.300 0.040 0.000 1.020 66 M CB 0.631 33.276 32.600 0.075 0.000 1.490 66 M HN -0.132 nan 8.290 nan 0.000 0.485 67 N N 0.670 119.412 118.700 0.069 0.000 2.678 67 N HA 0.103 4.824 4.740 -0.032 0.000 0.231 67 N C 0.765 176.284 175.510 0.015 0.000 1.038 67 N CA -0.143 52.926 53.050 0.031 0.000 0.932 67 N CB 0.868 39.358 38.487 0.005 0.000 1.176 67 N HN 0.560 nan 8.380 nan 0.000 0.511 68 K N 2.302 122.653 120.400 -0.082 0.000 1.991 68 K HA -0.247 4.054 4.320 -0.032 0.000 0.212 68 K C 1.576 178.024 176.600 -0.255 0.000 1.049 68 K CA 1.609 57.654 56.287 -0.404 0.000 0.932 68 K CB 0.052 32.159 32.500 -0.654 0.000 0.717 68 K HN 0.587 nan 8.250 nan 0.000 0.441 69 E N 0.508 120.615 120.200 -0.154 0.000 2.118 69 E HA -0.266 4.065 4.350 -0.032 0.000 0.195 69 E C 2.008 178.589 176.600 -0.032 0.000 0.992 69 E CA 1.560 57.907 56.400 -0.089 0.000 0.804 69 E CB -0.053 29.610 29.700 -0.060 0.000 0.741 69 E HN 0.456 nan 8.360 nan 0.000 0.458 70 E N 0.361 120.551 120.200 -0.016 0.000 2.051 70 E HA -0.199 4.132 4.350 -0.032 0.000 0.192 70 E C 2.148 178.790 176.600 0.069 0.000 0.991 70 E CA 1.355 57.764 56.400 0.015 0.000 0.799 70 E CB -0.141 29.556 29.700 -0.005 0.000 0.748 70 E HN 0.420 nan 8.360 nan 0.000 0.449 71 I N 1.070 121.692 120.570 0.087 0.000 2.315 71 I HA -0.266 3.885 4.170 -0.032 0.000 0.248 71 I C 2.390 178.631 176.117 0.206 0.000 1.117 71 I CA 0.725 62.144 61.300 0.199 0.000 1.404 71 I CB -0.105 38.051 38.000 0.260 0.000 1.071 71 I HN 0.188 nan 8.210 nan 0.000 0.419 72 L N -0.376 120.904 121.223 0.094 0.000 2.093 72 L HA -0.164 4.157 4.340 -0.032 0.000 0.208 72 L C 2.583 179.490 176.870 0.062 0.000 1.085 72 L CA 0.853 55.732 54.840 0.065 0.000 0.755 72 L CB -0.683 41.374 42.059 -0.004 0.000 0.904 72 L HN 0.092 nan 8.230 nan 0.000 0.435 73 V N -0.075 119.880 119.914 0.068 0.000 2.255 73 V HA -0.332 3.769 4.120 -0.032 0.000 0.247 73 V C 2.312 178.467 176.094 0.102 0.000 1.051 73 V CA 2.082 64.422 62.300 0.066 0.000 1.018 73 V CB -0.747 31.113 31.823 0.061 0.000 0.641 73 V HN 0.332 nan 8.190 nan 0.000 0.445 74 F N 0.782 120.727 119.950 -0.009 0.000 2.065 74 F HA -0.232 4.276 4.527 -0.032 0.000 0.298 74 F C 2.172 177.964 175.800 -0.014 0.000 1.112 74 F CA 1.685 59.677 58.000 -0.014 0.000 1.212 74 F CB -0.492 38.503 39.000 -0.009 0.000 0.975 74 F HN 0.051 nan 8.300 nan 0.000 0.476 75 I N 0.075 120.556 120.570 -0.149 0.000 2.118 75 I HA -0.399 3.752 4.170 -0.032 0.000 0.241 75 I C 2.674 178.683 176.117 -0.181 0.000 1.070 75 I CA 2.017 63.181 61.300 -0.226 0.000 1.327 75 I CB -0.830 37.151 38.000 -0.032 0.000 1.034 75 I HN 0.084 nan 8.210 nan 0.000 0.405 76 K N 0.735 121.082 120.400 -0.089 0.000 2.103 76 K HA -0.174 4.127 4.320 -0.032 0.000 0.207 76 K C 2.222 178.758 176.600 -0.106 0.000 1.048 76 K CA 1.772 58.016 56.287 -0.072 0.000 0.930 76 K CB -0.704 31.777 32.500 -0.031 0.000 0.716 76 K HN 0.653 nan 8.250 nan 0.000 0.444 77 S N -1.416 114.212 115.700 -0.121 0.000 2.522 77 S HA -0.047 4.404 4.470 -0.032 0.000 0.227 77 S C 1.939 176.410 174.600 -0.214 0.000 0.986 77 S CA 1.013 59.135 58.200 -0.131 0.000 0.929 77 S CB -0.712 62.453 63.200 -0.057 0.000 0.769 77 S HN 0.586 nan 8.310 nan 0.000 0.529 78 C N 0.950 120.083 119.300 -0.279 0.000 2.799 78 C HA 0.374 4.815 4.460 -0.032 0.000 0.267 78 C C 1.038 175.965 174.990 -0.106 0.000 1.257 78 C CA -0.645 58.219 59.018 -0.256 0.000 1.702 78 C CB -1.386 26.104 27.740 -0.416 0.000 1.934 78 C HN 0.709 nan 8.230 nan 0.000 0.594 79 Q N 1.344 121.072 119.800 -0.120 0.000 2.304 79 Q HA 0.152 4.473 4.340 -0.032 0.000 0.260 79 Q C -0.177 175.776 176.000 -0.078 0.000 0.965 79 Q CA 0.430 56.200 55.803 -0.055 0.000 0.898 79 Q CB 0.462 29.158 28.738 -0.070 0.000 1.196 79 Q HN 0.636 nan 8.270 nan 0.000 0.402 80 H N 2.155 121.143 119.070 -0.135 0.000 2.570 80 H HA 0.044 4.581 4.556 -0.032 0.000 0.342 80 H C 0.077 175.355 175.328 -0.085 0.000 1.245 80 H CA -0.739 55.249 56.048 -0.099 0.000 1.318 80 H CB 1.437 31.140 29.762 -0.099 0.000 1.694 80 H HN 0.729 nan 8.280 nan 0.000 0.592 81 E N 0.735 120.972 120.200 0.062 0.000 2.265 81 E HA -0.118 4.213 4.350 -0.032 0.000 0.196 81 E C 2.012 178.629 176.600 0.029 0.000 0.996 81 E CA 0.904 57.321 56.400 0.027 0.000 0.832 81 E CB -0.392 29.321 29.700 0.022 0.000 0.756 81 E HN 0.595 nan 8.360 nan 0.000 0.491 82 C N -3.012 116.309 119.300 0.035 0.000 2.448 82 C HA 0.430 4.871 4.460 -0.032 0.000 0.280 82 C C 2.011 177.015 174.990 0.022 0.000 1.398 82 C CA 0.390 59.436 59.018 0.047 0.000 1.774 82 C CB -0.642 27.146 27.740 0.080 0.000 1.888 82 C HN 0.459 nan 8.230 nan 0.000 0.519 83 G N -0.077 108.680 108.800 -0.071 0.000 2.213 83 G HA2 0.067 4.008 3.960 -0.032 0.000 0.226 83 G HA3 0.067 4.008 3.960 -0.032 0.000 0.226 83 G C 0.468 175.192 174.900 -0.295 0.000 0.992 83 G CA 0.133 45.177 45.100 -0.092 0.000 0.632 83 G HN 1.170 nan 8.290 nan 0.000 0.511 84 G N -0.668 107.646 108.800 -0.810 0.000 2.606 84 G HA2 0.591 4.532 3.960 -0.032 0.000 0.252 84 G HA3 0.591 4.532 3.960 -0.032 0.000 0.252 84 G C -0.151 174.473 174.900 -0.461 0.000 1.206 84 G CA 0.386 44.729 45.100 -1.261 0.000 0.861 84 G HN 1.012 nan 8.290 nan 0.000 0.561 85 V N 0.408 120.158 119.914 -0.274 0.000 2.628 85 V HA 0.566 4.666 4.120 -0.032 0.000 0.306 85 V C 0.443 176.550 176.094 0.021 0.000 1.045 85 V CA -0.640 61.621 62.300 -0.064 0.000 0.905 85 V CB 1.708 33.504 31.823 -0.045 0.000 0.997 85 V HN 1.065 nan 8.190 nan 0.000 0.436 86 S N 2.834 118.574 115.700 0.067 0.000 2.713 86 S HA 0.682 5.133 4.470 -0.032 0.000 0.283 86 S C 1.136 175.703 174.600 -0.055 0.000 1.161 86 S CA 0.023 58.276 58.200 0.089 0.000 0.999 86 S CB 1.765 65.070 63.200 0.176 0.000 1.039 86 S HN 1.068 nan 8.310 nan 0.000 0.548 87 A N 0.586 123.226 122.820 -0.300 0.000 1.969 87 A HA 0.305 4.606 4.320 -0.032 0.000 0.218 87 A C 1.242 178.600 177.584 -0.377 0.000 1.169 87 A CA 1.286 52.916 52.037 -0.680 0.000 0.635 87 A CB -0.640 17.686 19.000 -1.123 0.000 0.810 87 A HN 0.970 nan 8.150 nan 0.000 0.445 88 S N -2.737 112.763 115.700 -0.333 0.000 2.643 88 S HA 0.529 4.980 4.470 -0.032 0.000 0.270 88 S C -1.122 173.421 174.600 -0.095 0.000 1.166 88 S CA -0.783 57.291 58.200 -0.209 0.000 0.815 88 S CB 0.416 63.351 63.200 -0.442 0.000 1.139 88 S HN 0.251 nan 8.310 nan 0.000 0.472 89 I N 2.626 123.211 120.570 0.025 0.000 2.598 89 I HA 0.364 4.515 4.170 -0.032 0.000 0.284 89 I C 1.615 177.825 176.117 0.156 0.000 1.140 89 I CA 1.419 62.751 61.300 0.053 0.000 1.420 89 I CB 0.404 38.451 38.000 0.077 0.000 1.387 89 I HN 1.073 nan 8.210 nan 0.000 0.553 90 G N 4.083 112.973 108.800 0.149 0.000 2.225 90 G HA2 -0.235 3.706 3.960 -0.032 0.000 0.254 90 G HA3 -0.235 3.706 3.960 -0.032 0.000 0.254 90 G C 0.390 175.447 174.900 0.261 0.000 0.988 90 G CA -0.271 44.944 45.100 0.191 0.000 0.625 90 G HN 0.696 nan 8.290 nan 0.000 0.527 91 H N 0.579 119.712 119.070 0.106 0.000 2.505 91 H HA 0.413 4.950 4.556 -0.032 0.000 0.358 91 H C -0.518 174.873 175.328 0.105 0.000 1.304 91 H CA -0.261 55.837 56.048 0.083 0.000 1.393 91 H CB 0.789 30.566 29.762 0.024 0.000 1.591 91 H HN 0.175 nan 8.280 nan 0.000 0.595 92 D N 1.657 122.153 120.400 0.160 0.000 2.193 92 D HA 0.190 4.811 4.640 -0.032 0.000 0.249 92 D C -2.146 174.127 176.300 -0.045 0.000 1.034 92 D CA -1.621 52.384 54.000 0.007 0.000 0.902 92 D CB 1.078 41.950 40.800 0.121 0.000 1.182 92 D HN 0.240 nan 8.370 nan 0.000 0.436 93 P HA 0.090 nan 4.420 nan 0.000 0.271 93 P C -0.565 176.815 177.300 0.133 0.000 1.218 93 P CA 0.186 63.166 63.100 -0.200 0.000 0.780 93 P CB 0.892 32.297 31.700 -0.491 0.000 0.901 94 H N 1.939 121.065 119.070 0.093 0.000 3.046 94 H HA 0.130 4.667 4.556 -0.032 0.000 0.363 94 H C 0.414 175.774 175.328 0.053 0.000 1.203 94 H CA -0.600 55.511 56.048 0.105 0.000 1.169 94 H CB 1.671 31.491 29.762 0.096 0.000 1.851 94 H HN 0.043 nan 8.280 nan 0.000 0.546 95 L N 3.356 124.431 121.223 -0.247 0.000 2.079 95 L HA -0.145 4.176 4.340 -0.032 0.000 0.210 95 L C 2.522 179.406 176.870 0.023 0.000 1.081 95 L CA 1.365 56.150 54.840 -0.092 0.000 0.752 95 L CB -0.965 40.931 42.059 -0.272 0.000 0.896 95 L HN 0.658 nan 8.230 nan 0.000 0.433 96 L N -2.240 119.059 121.223 0.127 0.000 2.012 96 L HA -0.281 4.040 4.340 -0.032 0.000 0.210 96 L C 2.323 179.016 176.870 -0.296 0.000 1.073 96 L CA 1.407 56.157 54.840 -0.150 0.000 0.748 96 L CB -0.617 41.154 42.059 -0.481 0.000 0.891 96 L HN 0.241 nan 8.230 nan 0.000 0.431 97 Y N -1.192 119.198 120.300 0.150 0.000 2.519 97 Y HA -0.065 4.466 4.550 -0.031 0.000 0.287 97 Y C 2.681 178.587 175.900 0.010 0.000 1.128 97 Y CA 0.656 58.783 58.100 0.046 0.000 1.282 97 Y CB -1.243 37.230 38.460 0.022 0.000 1.027 97 Y HN 0.090 nan 8.280 nan 0.000 0.551 98 T N 0.694 115.302 114.554 0.091 0.000 2.777 98 T HA -0.149 4.182 4.350 -0.032 0.000 0.266 98 T C 2.007 176.711 174.700 0.007 0.000 1.040 98 T CA 1.269 63.392 62.100 0.037 0.000 1.141 98 T CB -0.560 68.343 68.868 0.058 0.000 0.868 98 T HN 0.217 nan 8.240 nan 0.000 0.444 99 L N 1.444 122.663 121.223 -0.006 0.000 2.012 99 L HA -0.048 4.273 4.340 -0.032 0.000 0.210 99 L C 2.431 179.257 176.870 -0.073 0.000 1.073 99 L CA 1.810 56.626 54.840 -0.039 0.000 0.748 99 L CB -1.115 40.926 42.059 -0.029 0.000 0.891 99 L HN 0.086 nan 8.230 nan 0.000 0.431 100 S N -0.080 115.580 115.700 -0.066 0.000 2.370 100 S HA -0.183 4.268 4.470 -0.032 0.000 0.226 100 S C 2.083 176.665 174.600 -0.030 0.000 1.033 100 S CA 1.233 59.362 58.200 -0.119 0.000 1.011 100 S CB -0.690 62.523 63.200 0.022 0.000 0.852 100 S HN 0.718 nan 8.310 nan 0.000 0.457 101 A N 0.861 123.688 122.820 0.011 0.000 1.933 101 A HA -0.035 4.266 4.320 -0.032 0.000 0.218 101 A C 2.305 179.892 177.584 0.006 0.000 1.175 101 A CA 1.416 53.463 52.037 0.016 0.000 0.628 101 A CB -0.763 18.233 19.000 -0.007 0.000 0.814 101 A HN 0.359 nan 8.150 nan 0.000 0.444 102 V N -0.095 119.807 119.914 -0.020 0.000 2.427 102 V HA -0.288 3.813 4.120 -0.032 0.000 0.248 102 V C 2.591 178.666 176.094 -0.031 0.000 1.051 102 V CA 2.123 64.404 62.300 -0.032 0.000 1.048 102 V CB -0.866 30.930 31.823 -0.045 0.000 0.666 102 V HN 0.632 nan 8.190 nan 0.000 0.456 103 Q N -0.413 119.362 119.800 -0.043 0.000 2.050 103 Q HA -0.151 4.170 4.340 -0.032 0.000 0.202 103 Q C 2.278 178.303 176.000 0.043 0.000 0.980 103 Q CA 1.797 57.589 55.803 -0.019 0.000 0.840 103 Q CB -0.221 28.436 28.738 -0.135 0.000 0.898 103 Q HN 0.569 nan 8.270 nan 0.000 0.424 104 I N 0.564 121.171 120.570 0.062 0.000 2.179 104 I HA -0.298 3.853 4.170 -0.032 0.000 0.242 104 I C 2.178 178.319 176.117 0.040 0.000 1.088 104 I CA 1.101 62.425 61.300 0.040 0.000 1.357 104 I CB -0.234 37.823 38.000 0.095 0.000 1.051 104 I HN 0.195 nan 8.210 nan 0.000 0.409 105 L N -0.020 121.246 121.223 0.072 0.000 2.079 105 L HA -0.215 4.106 4.340 -0.032 0.000 0.210 105 L C 2.580 179.485 176.870 0.058 0.000 1.081 105 L CA 1.512 56.406 54.840 0.090 0.000 0.752 105 L CB -0.887 41.194 42.059 0.038 0.000 0.896 105 L HN 0.305 nan 8.230 nan 0.000 0.433 106 T N 0.049 114.608 114.554 0.009 0.000 2.777 106 T HA -0.125 4.206 4.350 -0.032 0.000 0.266 106 T C 1.995 176.696 174.700 0.003 0.000 1.040 106 T CA 0.912 63.004 62.100 -0.013 0.000 1.141 106 T CB -0.180 68.653 68.868 -0.059 0.000 0.868 106 T HN 0.192 nan 8.240 nan 0.000 0.444 107 L N -0.381 120.832 121.223 -0.018 0.000 2.081 107 L HA -0.151 4.170 4.340 -0.032 0.000 0.212 107 L C 2.055 178.912 176.870 -0.022 0.000 1.080 107 L CA 1.519 56.316 54.840 -0.071 0.000 0.754 107 L CB -0.390 41.549 42.059 -0.200 0.000 0.893 107 L HN 0.308 nan 8.230 nan 0.000 0.433 108 Y N -1.399 118.923 120.300 0.037 0.000 2.457 108 Y HA 0.042 4.573 4.550 -0.031 0.000 0.263 108 Y C 0.622 176.537 175.900 0.024 0.000 1.164 108 Y CA -0.617 57.504 58.100 0.034 0.000 1.274 108 Y CB -0.144 38.338 38.460 0.038 0.000 1.097 108 Y HN 0.144 nan 8.280 nan 0.000 0.523 109 D N 0.217 120.711 120.400 0.155 0.000 2.705 109 D HA -0.178 4.443 4.640 -0.032 0.000 0.240 109 D C -0.362 175.988 176.300 0.083 0.000 1.137 109 D CA 0.979 55.033 54.000 0.089 0.000 0.677 109 D CB -1.160 39.687 40.800 0.078 0.000 1.049 109 D HN 0.245 nan 8.370 nan 0.000 0.427 110 S N -0.749 114.999 115.700 0.080 0.000 3.093 110 S HA 0.131 4.582 4.470 -0.032 0.000 0.251 110 S C 1.569 176.183 174.600 0.023 0.000 0.905 110 S CA 0.035 58.274 58.200 0.065 0.000 1.124 110 S CB -0.222 63.026 63.200 0.080 0.000 1.124 110 S HN 0.403 nan 8.310 nan 0.000 0.574 111 I N -0.441 120.101 120.570 -0.046 0.000 2.381 111 I HA -0.212 3.939 4.170 -0.032 0.000 0.255 111 I C 1.633 177.624 176.117 -0.210 0.000 1.140 111 I CA 1.849 63.058 61.300 -0.151 0.000 1.404 111 I CB -0.828 37.025 38.000 -0.245 0.000 1.075 111 I HN 0.297 nan 8.210 nan 0.000 0.433 112 H N 0.406 119.483 119.070 0.012 0.000 2.547 112 H HA 0.247 4.784 4.556 -0.031 0.000 0.266 112 H C 2.294 177.624 175.328 0.003 0.000 0.988 112 H CA 0.611 56.662 56.048 0.005 0.000 1.147 112 H CB 0.140 29.904 29.762 0.003 0.000 1.365 112 H HN 0.327 nan 8.280 nan 0.000 0.589 113 V N 1.726 121.685 119.914 0.074 0.000 2.392 113 V HA -0.182 3.919 4.120 -0.032 0.000 0.249 113 V C 1.582 177.693 176.094 0.029 0.000 1.059 113 V CA 1.465 63.792 62.300 0.045 0.000 1.051 113 V CB -0.325 31.518 31.823 0.033 0.000 0.658 113 V HN 0.313 nan 8.190 nan 0.000 0.455 114 I N -2.510 118.069 120.570 0.015 0.000 3.076 114 I HA 0.398 4.549 4.170 -0.032 0.000 0.313 114 I C 0.166 176.303 176.117 0.034 0.000 1.053 114 I CA -0.789 60.514 61.300 0.005 0.000 1.048 114 I CB 1.178 39.164 38.000 -0.022 0.000 1.264 114 I HN -0.054 nan 8.210 nan 0.000 0.498 115 N N 1.622 120.336 118.700 0.024 0.000 2.448 115 N HA 0.209 4.930 4.740 -0.032 0.000 0.250 115 N C 0.697 176.228 175.510 0.035 0.000 1.136 115 N CA -0.316 52.760 53.050 0.044 0.000 0.953 115 N CB 0.884 39.385 38.487 0.024 0.000 1.251 115 N HN 0.554 nan 8.380 nan 0.000 0.502 116 V N 2.692 122.638 119.914 0.053 0.000 2.407 116 V HA -0.218 3.883 4.120 -0.032 0.000 0.248 116 V C 1.400 177.514 176.094 0.033 0.000 1.055 116 V CA 1.519 63.828 62.300 0.015 0.000 1.049 116 V CB -0.370 31.434 31.823 -0.032 0.000 0.662 116 V HN 0.698 nan 8.190 nan 0.000 0.455 117 D N 0.020 120.451 120.400 0.052 0.000 2.144 117 D HA -0.153 4.468 4.640 -0.032 0.000 0.199 117 D C 2.238 178.562 176.300 0.041 0.000 0.984 117 D CA 1.200 55.226 54.000 0.044 0.000 0.834 117 D CB -0.142 40.683 40.800 0.041 0.000 0.955 117 D HN 0.432 nan 8.370 nan 0.000 0.465 118 K N 0.124 120.547 120.400 0.039 0.000 2.116 118 K HA 0.002 4.303 4.320 -0.032 0.000 0.203 118 K C 2.155 178.794 176.600 0.065 0.000 1.052 118 K CA 0.210 56.523 56.287 0.044 0.000 0.952 118 K CB 0.176 32.692 32.500 0.026 0.000 0.729 118 K HN -0.039 nan 8.250 nan 0.000 0.446 119 V N 1.096 121.037 119.914 0.044 0.000 2.261 119 V HA -0.254 3.847 4.120 -0.032 0.000 0.246 119 V C 2.261 178.413 176.094 0.096 0.000 1.047 119 V CA 1.569 63.907 62.300 0.064 0.000 1.015 119 V CB -0.384 31.451 31.823 0.019 0.000 0.642 119 V HN 0.068 nan 8.190 nan 0.000 0.446 120 V N 0.315 120.263 119.914 0.056 0.000 2.252 120 V HA -0.340 3.761 4.120 -0.032 0.000 0.249 120 V C 2.751 178.882 176.094 0.062 0.000 1.056 120 V CA 2.351 64.680 62.300 0.048 0.000 1.022 120 V CB -1.286 30.556 31.823 0.032 0.000 0.641 120 V HN 0.582 nan 8.190 nan 0.000 0.445 121 A N -0.987 121.873 122.820 0.066 0.000 1.892 121 A HA -0.331 3.970 4.320 -0.032 0.000 0.218 121 A C 2.159 179.790 177.584 0.078 0.000 1.188 121 A CA 2.491 54.565 52.037 0.061 0.000 0.631 121 A CB -0.948 18.086 19.000 0.057 0.000 0.822 121 A HN 0.674 nan 8.150 nan 0.000 0.447 122 Y N 0.744 121.038 120.300 -0.011 0.000 2.081 122 Y HA -0.240 4.291 4.550 -0.032 0.000 0.280 122 Y C 2.414 178.308 175.900 -0.010 0.000 1.163 122 Y CA 2.207 60.294 58.100 -0.022 0.000 1.135 122 Y CB -0.548 37.894 38.460 -0.030 0.000 0.970 122 Y HN 0.065 nan 8.280 nan 0.000 0.498 123 V N 0.753 120.670 119.914 0.006 0.000 2.392 123 V HA -0.352 3.749 4.120 -0.032 0.000 0.249 123 V C 2.403 178.527 176.094 0.051 0.000 1.059 123 V CA 2.329 64.597 62.300 -0.053 0.000 1.051 123 V CB -0.832 30.981 31.823 -0.017 0.000 0.658 123 V HN 0.520 nan 8.190 nan 0.000 0.455 124 Q N 0.402 120.228 119.800 0.044 0.000 2.167 124 Q HA -0.181 4.140 4.340 -0.032 0.000 0.202 124 Q C 2.321 178.305 176.000 -0.028 0.000 0.970 124 Q CA 1.808 57.645 55.803 0.056 0.000 0.855 124 Q CB -0.103 28.655 28.738 0.033 0.000 0.911 124 Q HN 0.786 nan 8.270 nan 0.000 0.438 125 S N -0.595 115.050 115.700 -0.090 0.000 2.515 125 S HA -0.019 4.432 4.470 -0.032 0.000 0.231 125 S C 1.593 176.074 174.600 -0.198 0.000 0.987 125 S CA 0.390 58.506 58.200 -0.140 0.000 0.936 125 S CB -0.073 63.043 63.200 -0.141 0.000 0.766 125 S HN 0.421 nan 8.310 nan 0.000 0.528 126 L N 0.359 121.462 121.223 -0.200 0.000 2.567 126 L HA 0.285 4.606 4.340 -0.032 0.000 0.225 126 L C 1.348 178.069 176.870 -0.248 0.000 1.119 126 L CA -0.003 54.719 54.840 -0.197 0.000 0.871 126 L CB -0.132 41.814 42.059 -0.189 0.000 1.036 126 L HN 0.366 nan 8.230 nan 0.000 0.459 127 Q N 1.274 120.833 119.800 -0.403 0.000 2.314 127 Q HA 0.135 4.456 4.340 -0.032 0.000 0.258 127 Q C -0.465 175.254 176.000 -0.468 0.000 0.954 127 Q CA -0.060 55.253 55.803 -0.817 0.000 0.890 127 Q CB 0.910 29.158 28.738 -0.816 0.000 1.210 127 Q HN -0.025 nan 8.270 nan 0.000 0.410 128 K N 2.113 122.226 120.400 -0.479 0.000 2.210 128 K HA 0.097 4.398 4.320 -0.032 0.000 0.236 128 K C 0.615 177.062 176.600 -0.256 0.000 1.016 128 K CA -0.596 55.504 56.287 -0.312 0.000 0.913 128 K CB 0.678 33.000 32.500 -0.297 0.000 1.141 128 K HN 0.645 nan 8.250 nan 0.000 0.462 129 E N 1.593 121.688 120.200 -0.174 0.000 2.118 129 E HA -0.206 4.125 4.350 -0.032 0.000 0.195 129 E C 0.520 177.057 176.600 -0.105 0.000 0.992 129 E CA 1.685 58.013 56.400 -0.120 0.000 0.804 129 E CB 0.087 29.737 29.700 -0.084 0.000 0.741 129 E HN 0.616 nan 8.360 nan 0.000 0.458 130 D N -1.521 118.807 120.400 -0.121 0.000 2.336 130 D HA 0.042 4.662 4.640 -0.032 0.000 0.229 130 D C 1.313 177.565 176.300 -0.079 0.000 1.061 130 D CA 0.990 54.952 54.000 -0.063 0.000 0.875 130 D CB -0.051 40.742 40.800 -0.010 0.000 0.904 130 D HN 0.306 nan 8.370 nan 0.000 0.525 131 G N 0.205 108.891 108.800 -0.190 0.000 2.268 131 G HA2 -0.322 3.619 3.960 -0.032 0.000 0.240 131 G HA3 -0.322 3.619 3.960 -0.032 0.000 0.240 131 G C 0.564 175.237 174.900 -0.379 0.000 1.010 131 G CA 0.422 45.409 45.100 -0.188 0.000 0.618 131 G HN 0.867 nan 8.290 nan 0.000 0.516 132 S N 0.026 115.292 115.700 -0.724 0.000 2.572 132 S HA 0.541 4.992 4.470 -0.032 0.000 0.262 132 S C -0.103 174.109 174.600 -0.646 0.000 1.375 132 S CA 0.209 57.832 58.200 -0.962 0.000 0.996 132 S CB 0.673 62.936 63.200 -1.562 0.000 0.892 132 S HN 0.644 nan 8.310 nan 0.000 0.562 133 F N 0.195 120.015 119.950 -0.217 0.000 2.495 133 F HA 0.660 5.168 4.527 -0.032 0.000 0.327 133 F C 0.715 176.517 175.800 0.003 0.000 1.103 133 F CA -0.604 57.342 58.000 -0.090 0.000 0.949 133 F CB 1.615 40.614 39.000 -0.002 0.000 1.142 133 F HN 0.919 nan 8.300 nan 0.000 0.457 134 A N 1.487 124.345 122.820 0.064 0.000 2.332 134 A HA 0.507 4.808 4.320 -0.032 0.000 0.258 134 A C 1.360 178.828 177.584 -0.192 0.000 1.087 134 A CA 0.170 52.223 52.037 0.026 0.000 0.802 134 A CB 0.102 19.052 19.000 -0.083 0.000 1.042 134 A HN 1.017 nan 8.150 nan 0.000 0.489 135 G N -0.393 108.062 108.800 -0.575 0.000 2.511 135 G HA2 0.315 4.256 3.960 -0.032 0.000 0.217 135 G HA3 0.315 4.256 3.960 -0.032 0.000 0.217 135 G C 0.211 174.441 174.900 -1.118 0.000 1.133 135 G CA 1.269 45.478 45.100 -1.485 0.000 0.792 135 G HN 1.088 nan 8.290 nan 0.000 0.539 136 D N -2.105 117.987 120.400 -0.512 0.000 2.827 136 D HA -0.057 4.564 4.640 -0.032 0.000 0.336 136 D C 1.287 177.463 176.300 -0.205 0.000 1.374 136 D CA -0.276 53.556 54.000 -0.281 0.000 0.794 136 D CB -0.334 40.419 40.800 -0.078 0.000 1.364 136 D HN 0.216 nan 8.370 nan 0.000 0.464 137 I N -2.933 117.487 120.570 -0.249 0.000 2.800 137 I HA 0.056 4.207 4.170 -0.032 0.000 0.266 137 I C 0.623 176.445 176.117 -0.492 0.000 1.249 137 I CA 0.596 61.640 61.300 -0.426 0.000 1.458 137 I CB -0.506 37.135 38.000 -0.598 0.000 1.093 137 I HN 0.269 nan 8.210 nan 0.000 0.466 138 W N 1.696 122.983 121.300 -0.022 0.000 3.290 138 W HA 0.425 5.066 4.660 -0.032 0.000 0.287 138 W C 1.814 178.335 176.519 0.003 0.000 1.288 138 W CA 0.407 57.752 57.345 0.001 0.000 1.725 138 W CB 0.425 29.900 29.460 0.026 0.000 1.103 138 W HN 0.359 nan 8.180 nan 0.000 0.670 139 G N 0.866 109.734 108.800 0.113 0.000 2.157 139 G HA2 -0.333 3.608 3.960 -0.032 0.000 0.248 139 G HA3 -0.333 3.608 3.960 -0.032 0.000 0.248 139 G C 0.082 175.046 174.900 0.107 0.000 0.979 139 G CA -0.070 45.069 45.100 0.065 0.000 0.650 139 G HN 0.330 nan 8.290 nan 0.000 0.529 140 E N 0.962 121.265 120.200 0.172 0.000 2.351 140 E HA 0.340 4.671 4.350 -0.032 0.000 0.266 140 E C 0.434 177.235 176.600 0.336 0.000 1.031 140 E CA -0.545 56.006 56.400 0.251 0.000 0.911 140 E CB 0.143 30.056 29.700 0.355 0.000 0.986 140 E HN 0.220 nan 8.360 nan 0.000 0.446 141 I N 4.585 125.296 120.570 0.235 0.000 2.331 141 I HA 0.313 4.464 4.170 -0.032 0.000 0.292 141 I C 0.006 176.220 176.117 0.162 0.000 0.998 141 I CA -0.062 61.358 61.300 0.199 0.000 1.267 141 I CB 1.066 39.105 38.000 0.065 0.000 1.386 141 I HN 0.609 nan 8.210 nan 0.000 0.476 142 D N 3.343 123.789 120.400 0.076 0.000 2.836 142 D HA 0.091 4.712 4.640 -0.032 0.000 0.215 142 D C 0.742 176.949 176.300 -0.157 0.000 1.255 142 D CA -0.224 53.657 54.000 -0.197 0.000 0.822 142 D CB 2.080 42.453 40.800 -0.711 0.000 1.656 142 D HN 0.620 nan 8.370 nan 0.000 0.511 143 T N 0.663 115.182 114.554 -0.058 0.000 2.962 143 T HA -0.071 4.260 4.350 -0.032 0.000 0.270 143 T C 1.735 176.380 174.700 -0.092 0.000 1.088 143 T CA 0.680 62.762 62.100 -0.029 0.000 1.127 143 T CB 0.051 68.862 68.868 -0.095 0.000 0.883 143 T HN 0.356 nan 8.240 nan 0.000 0.493 144 R N 0.332 120.699 120.500 -0.221 0.000 2.119 144 R HA -0.090 4.231 4.340 -0.032 0.000 0.246 144 R C 2.069 178.413 176.300 0.073 0.000 1.146 144 R CA 2.167 58.177 56.100 -0.151 0.000 0.962 144 R CB -0.565 29.515 30.300 -0.367 0.000 0.863 144 R HN 0.574 nan 8.270 nan 0.000 0.442 145 F N -0.679 119.342 119.950 0.119 0.000 2.367 145 F HA -0.038 4.471 4.527 -0.030 0.000 0.298 145 F C 2.583 178.357 175.800 -0.043 0.000 1.094 145 F CA -0.034 57.998 58.000 0.054 0.000 1.409 145 F CB -0.068 38.976 39.000 0.074 0.000 1.064 145 F HN -0.046 nan 8.300 nan 0.000 0.528 146 S N 0.812 116.625 115.700 0.188 0.000 2.370 146 S HA -0.225 4.226 4.470 -0.032 0.000 0.226 146 S C 1.768 176.454 174.600 0.142 0.000 1.033 146 S CA 1.479 59.755 58.200 0.128 0.000 1.011 146 S CB -0.590 62.610 63.200 -0.001 0.000 0.852 146 S HN 0.418 nan 8.310 nan 0.000 0.457 147 F N 1.767 121.745 119.950 0.046 0.000 2.113 147 F HA -0.149 4.360 4.527 -0.030 0.000 0.297 147 F C 2.420 178.218 175.800 -0.003 0.000 1.103 147 F CA 0.861 58.884 58.000 0.038 0.000 1.248 147 F CB -0.845 38.122 39.000 -0.055 0.000 0.999 147 F HN 0.197 nan 8.300 nan 0.000 0.475 148 C N 0.868 120.074 119.300 -0.157 0.000 2.413 148 C HA -0.154 4.287 4.460 -0.032 0.000 0.276 148 C C 3.176 177.980 174.990 -0.310 0.000 1.248 148 C CA 1.220 60.116 59.018 -0.202 0.000 1.742 148 C CB -1.915 25.864 27.740 0.064 0.000 2.017 148 C HN 0.667 nan 8.230 nan 0.000 0.481 149 A N 0.954 123.527 122.820 -0.411 0.000 1.858 149 A HA -0.111 4.190 4.320 -0.032 0.000 0.216 149 A C 2.309 179.662 177.584 -0.385 0.000 1.190 149 A CA 2.534 54.229 52.037 -0.571 0.000 0.617 149 A CB -0.899 17.230 19.000 -1.451 0.000 0.827 149 A HN 0.652 nan 8.150 nan 0.000 0.443 150 V N -2.719 116.987 119.914 -0.348 0.000 2.591 150 V HA 0.113 4.214 4.120 -0.032 0.000 0.249 150 V C 2.472 178.422 176.094 -0.239 0.000 1.053 150 V CA 1.534 63.680 62.300 -0.257 0.000 1.068 150 V CB -1.265 30.384 31.823 -0.290 0.000 0.689 150 V HN 0.499 nan 8.190 nan 0.000 0.462 151 A N 1.101 123.690 122.820 -0.385 0.000 1.873 151 A HA -0.100 4.201 4.320 -0.032 0.000 0.215 151 A C 2.343 179.919 177.584 -0.014 0.000 1.186 151 A CA 2.438 54.346 52.037 -0.216 0.000 0.616 151 A CB -1.308 17.262 19.000 -0.718 0.000 0.823 151 A HN 0.533 nan 8.150 nan 0.000 0.442 152 T N 0.967 115.443 114.554 -0.129 0.000 2.580 152 T HA -0.193 4.138 4.350 -0.032 0.000 0.265 152 T C 1.838 176.499 174.700 -0.065 0.000 1.063 152 T CA 1.795 63.845 62.100 -0.083 0.000 1.170 152 T CB -0.594 68.219 68.868 -0.092 0.000 0.863 152 T HN 0.361 nan 8.240 nan 0.000 0.418 153 L N 0.759 121.935 121.223 -0.079 0.000 2.042 153 L HA -0.141 4.180 4.340 -0.032 0.000 0.210 153 L C 3.049 179.896 176.870 -0.038 0.000 1.076 153 L CA 1.313 56.121 54.840 -0.053 0.000 0.749 153 L CB -0.743 41.285 42.059 -0.052 0.000 0.893 153 L HN 0.272 nan 8.230 nan 0.000 0.432 154 A N 0.157 122.966 122.820 -0.018 0.000 1.877 154 A HA -0.152 4.149 4.320 -0.032 0.000 0.216 154 A C 2.244 179.796 177.584 -0.053 0.000 1.186 154 A CA 1.333 53.376 52.037 0.010 0.000 0.620 154 A CB -0.752 18.333 19.000 0.141 0.000 0.822 154 A HN 0.362 nan 8.150 nan 0.000 0.443 155 L N -1.208 119.957 121.223 -0.097 0.000 2.187 155 L HA -0.156 4.165 4.340 -0.032 0.000 0.213 155 L C 1.726 178.527 176.870 -0.114 0.000 1.100 155 L CA 0.590 55.324 54.840 -0.176 0.000 0.765 155 L CB -0.308 41.645 42.059 -0.178 0.000 0.904 155 L HN 0.286 nan 8.230 nan 0.000 0.437 156 L N -0.704 120.471 121.223 -0.079 0.000 2.640 156 L HA 0.254 4.575 4.340 -0.032 0.000 0.230 156 L C 1.520 178.363 176.870 -0.045 0.000 1.123 156 L CA 0.691 55.491 54.840 -0.068 0.000 0.900 156 L CB -0.539 41.486 42.059 -0.057 0.000 1.146 156 L HN 0.287 nan 8.230 nan 0.000 0.484 157 G N 0.203 108.978 108.800 -0.041 0.000 2.225 157 G HA2 -0.313 3.628 3.960 -0.032 0.000 0.267 157 G HA3 -0.313 3.628 3.960 -0.032 0.000 0.267 157 G C 0.912 175.804 174.900 -0.013 0.000 1.024 157 G CA 0.424 45.511 45.100 -0.023 0.000 0.784 157 G HN 0.255 nan 8.290 nan 0.000 0.507 158 K N -0.307 120.084 120.400 -0.015 0.000 2.676 158 K HA 0.347 4.648 4.320 -0.032 0.000 0.205 158 K C 1.810 178.407 176.600 -0.005 0.000 1.084 158 K CA -0.566 55.718 56.287 -0.006 0.000 1.057 158 K CB 0.131 32.630 32.500 -0.003 0.000 0.791 158 K HN 0.414 nan 8.250 nan 0.000 0.484 159 L N 1.797 123.013 121.223 -0.012 0.000 2.191 159 L HA -0.183 4.138 4.340 -0.032 0.000 0.212 159 L C 1.489 178.360 176.870 0.001 0.000 1.103 159 L CA 1.837 56.667 54.840 -0.017 0.000 0.769 159 L CB 0.022 42.063 42.059 -0.030 0.000 0.908 159 L HN 0.293 nan 8.230 nan 0.000 0.438 160 D N -0.527 119.876 120.400 0.005 0.000 2.371 160 D HA -0.123 4.498 4.640 -0.032 0.000 0.221 160 D C 1.670 177.982 176.300 0.020 0.000 0.986 160 D CA 0.866 54.873 54.000 0.012 0.000 0.899 160 D CB 0.159 40.965 40.800 0.009 0.000 0.902 160 D HN 0.293 nan 8.370 nan 0.000 0.530 161 A N 0.630 123.463 122.820 0.023 0.000 2.119 161 A HA 0.185 4.486 4.320 -0.032 0.000 0.217 161 A C 1.380 178.991 177.584 0.045 0.000 1.153 161 A CA 0.372 52.426 52.037 0.029 0.000 0.692 161 A CB -0.551 18.466 19.000 0.027 0.000 0.799 161 A HN 0.482 nan 8.150 nan 0.000 0.458 162 I N -4.232 116.379 120.570 0.068 0.000 2.822 162 I HA 0.412 4.563 4.170 -0.032 0.000 0.312 162 I C -0.037 176.127 176.117 0.078 0.000 1.011 162 I CA -1.205 60.159 61.300 0.106 0.000 1.105 162 I CB 0.734 38.877 38.000 0.238 0.000 1.291 162 I HN -0.060 nan 8.210 nan 0.000 0.474 163 N N 2.727 121.465 118.700 0.062 0.000 2.448 163 N HA 0.119 4.840 4.740 -0.032 0.000 0.250 163 N C 0.617 176.179 175.510 0.087 0.000 1.136 163 N CA 0.056 53.132 53.050 0.044 0.000 0.953 163 N CB 0.938 39.426 38.487 0.002 0.000 1.251 163 N HN 0.653 nan 8.380 nan 0.000 0.502 164 V N 2.927 122.891 119.914 0.084 0.000 2.379 164 V HA -0.141 3.960 4.120 -0.032 0.000 0.245 164 V C 2.189 178.360 176.094 0.128 0.000 1.044 164 V CA 1.288 63.651 62.300 0.105 0.000 1.036 164 V CB -0.492 31.358 31.823 0.046 0.000 0.664 164 V HN 0.539 nan 8.190 nan 0.000 0.453 165 E N 0.699 120.954 120.200 0.091 0.000 2.085 165 E HA -0.197 4.134 4.350 -0.032 0.000 0.194 165 E C 2.207 178.871 176.600 0.108 0.000 0.994 165 E CA 1.327 57.782 56.400 0.093 0.000 0.801 165 E CB -0.189 29.548 29.700 0.062 0.000 0.743 165 E HN 0.311 nan 8.360 nan 0.000 0.453 166 K N -0.223 120.231 120.400 0.089 0.000 2.148 166 K HA 0.031 4.332 4.320 -0.032 0.000 0.204 166 K C 1.976 178.658 176.600 0.136 0.000 1.050 166 K CA 0.952 57.289 56.287 0.082 0.000 0.942 166 K CB -0.339 32.177 32.500 0.026 0.000 0.724 166 K HN 0.196 nan 8.250 nan 0.000 0.446 167 A N 1.251 124.187 122.820 0.193 0.000 1.902 167 A HA -0.120 4.181 4.320 -0.032 0.000 0.217 167 A C 2.241 180.051 177.584 0.377 0.000 1.181 167 A CA 1.171 53.404 52.037 0.327 0.000 0.623 167 A CB -0.477 18.840 19.000 0.530 0.000 0.818 167 A HN 0.180 nan 8.150 nan 0.000 0.443 168 I N -0.665 120.145 120.570 0.400 0.000 2.202 168 I HA -0.243 3.908 4.170 -0.032 0.000 0.242 168 I C 2.536 178.755 176.117 0.170 0.000 1.091 168 I CA 1.679 63.203 61.300 0.373 0.000 1.368 168 I CB -0.312 37.846 38.000 0.263 0.000 1.058 168 I HN 0.522 nan 8.210 nan 0.000 0.410 169 E N 0.935 121.220 120.200 0.141 0.000 2.097 169 E HA -0.309 4.022 4.350 -0.032 0.000 0.196 169 E C 2.217 178.858 176.600 0.069 0.000 1.000 169 E CA 1.718 58.172 56.400 0.090 0.000 0.804 169 E CB -0.181 29.572 29.700 0.087 0.000 0.740 169 E HN 0.421 nan 8.360 nan 0.000 0.454 170 F N 0.707 120.644 119.950 -0.022 0.000 2.102 170 F HA -0.183 4.326 4.527 -0.030 0.000 0.298 170 F C 2.072 177.822 175.800 -0.083 0.000 1.105 170 F CA 1.285 59.252 58.000 -0.054 0.000 1.239 170 F CB -0.385 38.574 39.000 -0.070 0.000 0.991 170 F HN -0.109 nan 8.300 nan 0.000 0.474 171 V N 0.782 120.561 119.914 -0.224 0.000 2.307 171 V HA -0.300 3.801 4.120 -0.032 0.000 0.245 171 V C 2.489 178.499 176.094 -0.139 0.000 1.045 171 V CA 1.970 64.067 62.300 -0.339 0.000 1.024 171 V CB -0.699 30.756 31.823 -0.614 0.000 0.651 171 V HN 0.370 nan 8.190 nan 0.000 0.449 172 L N 0.854 122.050 121.223 -0.046 0.000 2.131 172 L HA -0.146 4.175 4.340 -0.032 0.000 0.210 172 L C 2.591 179.412 176.870 -0.082 0.000 1.092 172 L CA 1.739 56.588 54.840 0.016 0.000 0.759 172 L CB -0.720 41.348 42.059 0.015 0.000 0.903 172 L HN 0.561 nan 8.230 nan 0.000 0.435 173 S N -1.609 113.988 115.700 -0.172 0.000 2.507 173 S HA -0.121 4.330 4.470 -0.032 0.000 0.235 173 S C 1.555 175.996 174.600 -0.264 0.000 0.988 173 S CA 0.555 58.630 58.200 -0.209 0.000 0.944 173 S CB -0.664 62.407 63.200 -0.215 0.000 0.762 173 S HN 0.466 nan 8.310 nan 0.000 0.526 174 C N 1.570 120.694 119.300 -0.293 0.000 2.693 174 C HA 0.492 4.933 4.460 -0.032 0.000 0.286 174 C C 0.761 175.656 174.990 -0.158 0.000 1.277 174 C CA -0.793 58.092 59.018 -0.223 0.000 1.705 174 C CB -1.914 25.677 27.740 -0.249 0.000 1.879 174 C HN 0.675 nan 8.230 nan 0.000 0.607 175 M N 2.219 121.659 119.600 -0.266 0.000 2.249 175 M HA 0.286 4.747 4.480 -0.032 0.000 0.351 175 M C -0.581 175.485 176.300 -0.390 0.000 1.180 175 M CA 0.731 55.676 55.300 -0.592 0.000 1.127 175 M CB 0.468 32.690 32.600 -0.631 0.000 1.546 175 M HN 0.274 nan 8.290 nan 0.000 0.461 176 N N 2.359 120.790 118.700 -0.448 0.000 2.531 176 N HA 0.296 5.017 4.740 -0.032 0.000 0.290 176 N C 0.169 175.540 175.510 -0.231 0.000 1.257 176 N CA -0.464 52.432 53.050 -0.257 0.000 0.863 176 N CB 0.683 39.008 38.487 -0.270 0.000 1.320 176 N HN 0.751 nan 8.380 nan 0.000 0.538 177 F N 0.640 120.496 119.950 -0.157 0.000 2.250 177 F HA -0.085 4.418 4.527 -0.041 0.000 0.301 177 F C 1.053 176.810 175.800 -0.071 0.000 1.077 177 F CA 1.098 59.041 58.000 -0.095 0.000 1.348 177 F CB -0.361 38.608 39.000 -0.051 0.000 1.040 177 F HN 0.348 nan 8.300 nan 0.000 0.509 178 D N -0.871 118.798 120.400 -1.217 0.000 2.340 178 D HA 0.236 4.857 4.640 -0.032 0.000 0.220 178 D C 1.909 177.913 176.300 -0.494 0.000 1.039 178 D CA 0.568 54.020 54.000 -0.913 0.000 0.866 178 D CB -0.036 40.082 40.800 -1.138 0.000 0.913 178 D HN 0.507 nan 8.370 nan 0.000 0.523 179 G N -0.898 107.629 108.800 -0.455 0.000 2.241 179 G HA2 -0.185 3.756 3.960 -0.032 0.000 0.244 179 G HA3 -0.185 3.756 3.960 -0.032 0.000 0.244 179 G C 0.710 175.257 174.900 -0.588 0.000 0.998 179 G CA 0.048 44.917 45.100 -0.386 0.000 0.621 179 G HN 0.802 nan 8.290 nan 0.000 0.519 180 G N -0.762 107.592 108.800 -0.742 0.000 2.525 180 G HA2 0.677 4.617 3.960 -0.032 0.000 0.287 180 G HA3 0.677 4.617 3.960 -0.032 0.000 0.287 180 G C -0.625 173.770 174.900 -0.841 0.000 1.350 180 G CA -0.719 43.928 45.100 -0.755 0.000 1.039 180 G HN 0.472 nan 8.290 nan 0.000 0.513 181 F N -1.801 117.915 119.950 -0.390 0.000 2.601 181 F HA 0.634 5.143 4.527 -0.030 0.000 0.309 181 F C 0.657 176.316 175.800 -0.236 0.000 1.089 181 F CA -0.408 57.422 58.000 -0.282 0.000 0.940 181 F CB 2.354 41.203 39.000 -0.252 0.000 1.273 181 F HN 0.748 nan 8.300 nan 0.000 0.450 182 G N -0.244 108.554 108.800 -0.004 0.000 2.932 182 G HA2 0.399 4.340 3.960 -0.032 0.000 0.283 182 G HA3 0.399 4.340 3.960 -0.032 0.000 0.283 182 G C 0.421 175.303 174.900 -0.030 0.000 1.336 182 G CA -0.637 44.450 45.100 -0.020 0.000 1.056 182 G HN 0.849 nan 8.290 nan 0.000 0.522 183 C N -0.792 118.488 119.300 -0.033 0.000 2.393 183 C HA 0.093 4.534 4.460 -0.032 0.000 0.276 183 C C 1.473 176.467 174.990 0.008 0.000 1.215 183 C CA 0.708 59.704 59.018 -0.036 0.000 1.743 183 C CB -0.966 26.758 27.740 -0.028 0.000 2.044 183 C HN 0.551 nan 8.230 nan 0.000 0.464 184 R N -1.262 119.241 120.500 0.006 0.000 2.831 184 R HA 0.346 4.667 4.340 -0.032 0.000 0.266 184 R C -3.042 173.214 176.300 -0.073 0.000 1.051 184 R CA -1.737 54.387 56.100 0.040 0.000 0.943 184 R CB 0.466 30.835 30.300 0.116 0.000 1.228 184 R HN -0.126 nan 8.270 nan 0.000 0.467 185 P HA -0.041 nan 4.420 nan 0.000 0.260 185 P C 0.445 177.719 177.300 -0.043 0.000 1.172 185 P CA 1.459 64.496 63.100 -0.104 0.000 0.760 185 P CB 0.351 32.011 31.700 -0.066 0.000 0.773 186 G N 2.004 110.773 108.800 -0.051 0.000 2.241 186 G HA2 -0.247 3.694 3.960 -0.032 0.000 0.244 186 G HA3 -0.247 3.694 3.960 -0.032 0.000 0.244 186 G C 0.420 175.311 174.900 -0.015 0.000 0.998 186 G CA -0.006 45.079 45.100 -0.024 0.000 0.621 186 G HN 0.576 nan 8.290 nan 0.000 0.519 187 S N 0.882 116.568 115.700 -0.023 0.000 2.564 187 S HA 0.420 4.871 4.470 -0.032 0.000 0.278 187 S C 0.409 174.998 174.600 -0.018 0.000 1.333 187 S CA -0.175 58.017 58.200 -0.014 0.000 1.048 187 S CB 1.669 64.858 63.200 -0.017 0.000 0.900 187 S HN 0.539 nan 8.310 nan 0.000 0.505 188 E N 1.658 121.861 120.200 0.006 0.000 2.415 188 E HA 0.067 4.398 4.350 -0.032 0.000 0.262 188 E C -0.439 176.148 176.600 -0.022 0.000 1.038 188 E CA -0.201 56.211 56.400 0.020 0.000 0.921 188 E CB 0.514 30.249 29.700 0.058 0.000 0.950 188 E HN 0.535 nan 8.360 nan 0.000 0.438 189 S N 2.851 118.487 115.700 -0.107 0.000 2.560 189 S HA 0.039 4.490 4.470 -0.032 0.000 0.284 189 S C -0.258 174.297 174.600 -0.075 0.000 1.327 189 S CA -0.131 57.912 58.200 -0.261 0.000 1.055 189 S CB 0.348 63.129 63.200 -0.699 0.000 0.868 189 S HN 0.483 nan 8.310 nan 0.000 0.506 190 H N 0.421 119.379 119.070 -0.186 0.000 3.029 190 H HA 0.397 4.934 4.556 -0.031 0.000 0.358 190 H C 0.514 175.844 175.328 0.003 0.000 1.129 190 H CA -0.178 55.863 56.048 -0.011 0.000 1.230 190 H CB 1.224 30.985 29.762 -0.002 0.000 1.827 190 H HN 0.588 nan 8.280 nan 0.000 0.530 191 A N 3.596 126.140 122.820 -0.459 0.000 1.927 191 A HA -0.171 4.130 4.320 -0.032 0.000 0.220 191 A C 2.239 179.707 177.584 -0.193 0.000 1.185 191 A CA 2.193 54.123 52.037 -0.179 0.000 0.639 191 A CB -1.156 17.841 19.000 -0.005 0.000 0.820 191 A HN 0.848 nan 8.150 nan 0.000 0.451 192 G N -1.343 107.202 108.800 -0.426 0.000 2.421 192 G HA2 -0.209 3.732 3.960 -0.032 0.000 0.216 192 G HA3 -0.209 3.732 3.960 -0.032 0.000 0.216 192 G C 1.530 176.283 174.900 -0.245 0.000 1.171 192 G CA 0.989 45.913 45.100 -0.294 0.000 0.775 192 G HN 0.491 nan 8.290 nan 0.000 0.543 193 Q N 0.206 120.015 119.800 0.015 0.000 2.119 193 Q HA 0.031 4.352 4.340 -0.032 0.000 0.201 193 Q C 2.694 178.596 176.000 -0.162 0.000 0.972 193 Q CA 0.638 56.404 55.803 -0.061 0.000 0.847 193 Q CB -0.290 28.468 28.738 0.033 0.000 0.903 193 Q HN 0.585 nan 8.270 nan 0.000 0.433 194 I N -0.014 120.477 120.570 -0.132 0.000 2.127 194 I HA -0.325 3.826 4.170 -0.032 0.000 0.241 194 I C 2.344 178.313 176.117 -0.247 0.000 1.075 194 I CA 1.451 62.673 61.300 -0.130 0.000 1.334 194 I CB -0.484 37.467 38.000 -0.082 0.000 1.040 194 I HN 0.112 nan 8.210 nan 0.000 0.405 195 Y N 1.212 121.304 120.300 -0.348 0.000 2.081 195 Y HA -0.387 4.143 4.550 -0.033 0.000 0.280 195 Y C 2.731 178.288 175.900 -0.571 0.000 1.163 195 Y CA 1.782 59.609 58.100 -0.455 0.000 1.135 195 Y CB -0.714 37.397 38.460 -0.583 0.000 0.970 195 Y HN 0.214 nan 8.280 nan 0.000 0.498 196 C N -0.758 118.150 119.300 -0.655 0.000 2.429 196 C HA -0.209 4.232 4.460 -0.032 0.000 0.277 196 C C 3.011 177.715 174.990 -0.477 0.000 1.262 196 C CA 1.164 59.752 59.018 -0.718 0.000 1.733 196 C CB -1.690 25.847 27.740 -0.338 0.000 2.010 196 C HN 0.801 nan 8.230 nan 0.000 0.483 197 C N 0.822 119.813 119.300 -0.514 0.000 2.486 197 C HA -0.061 4.380 4.460 -0.032 0.000 0.279 197 C C 2.980 177.628 174.990 -0.570 0.000 1.302 197 C CA 1.762 60.389 59.018 -0.651 0.000 1.720 197 C CB -1.555 25.411 27.740 -1.289 0.000 2.030 197 C HN 0.818 nan 8.230 nan 0.000 0.490 198 T N -0.606 113.617 114.554 -0.552 0.000 2.821 198 T HA -0.011 4.320 4.350 -0.032 0.000 0.267 198 T C 2.003 176.520 174.700 -0.305 0.000 1.046 198 T CA 1.713 63.598 62.100 -0.359 0.000 1.139 198 T CB -0.842 67.866 68.868 -0.267 0.000 0.871 198 T HN 0.484 nan 8.240 nan 0.000 0.454 199 G N 0.951 109.475 108.800 -0.460 0.000 2.491 199 G HA2 -0.220 3.721 3.960 -0.032 0.000 0.218 199 G HA3 -0.220 3.721 3.960 -0.032 0.000 0.218 199 G C 1.258 176.114 174.900 -0.072 0.000 1.180 199 G CA 0.928 45.809 45.100 -0.365 0.000 0.774 199 G HN 0.493 nan 8.290 nan 0.000 0.562 200 F N 1.307 121.210 119.950 -0.079 0.000 2.091 200 F HA -0.072 4.436 4.527 -0.032 0.000 0.299 200 F C 2.462 178.196 175.800 -0.109 0.000 1.103 200 F CA 1.557 59.522 58.000 -0.057 0.000 1.228 200 F CB -0.251 38.707 39.000 -0.069 0.000 0.984 200 F HN 0.069 nan 8.300 nan 0.000 0.477 201 L N -0.295 120.959 121.223 0.052 0.000 2.141 201 L HA -0.127 4.194 4.340 -0.032 0.000 0.209 201 L C 2.763 179.571 176.870 -0.103 0.000 1.094 201 L CA 0.836 55.663 54.840 -0.023 0.000 0.763 201 L CB -1.182 40.874 42.059 -0.005 0.000 0.908 201 L HN 0.273 nan 8.230 nan 0.000 0.437 202 A N 0.742 123.490 122.820 -0.120 0.000 1.858 202 A HA -0.191 4.110 4.320 -0.032 0.000 0.216 202 A C 2.209 179.727 177.584 -0.109 0.000 1.190 202 A CA 1.607 53.582 52.037 -0.104 0.000 0.617 202 A CB -0.675 18.251 19.000 -0.123 0.000 0.827 202 A HN 0.316 nan 8.150 nan 0.000 0.443 203 I N 0.315 120.782 120.570 -0.172 0.000 2.286 203 I HA -0.211 3.939 4.170 -0.032 0.000 0.248 203 I C 2.319 178.334 176.117 -0.171 0.000 1.115 203 I CA 1.800 63.006 61.300 -0.158 0.000 1.392 203 I CB -0.278 37.586 38.000 -0.227 0.000 1.065 203 I HN 0.530 nan 8.210 nan 0.000 0.418 204 T N -3.250 111.142 114.554 -0.269 0.000 3.144 204 T HA 0.167 4.498 4.350 -0.032 0.000 0.249 204 T C 0.769 175.414 174.700 -0.092 0.000 1.089 204 T CA 0.269 62.229 62.100 -0.233 0.000 0.989 204 T CB 0.046 68.656 68.868 -0.430 0.000 0.992 204 T HN 0.218 nan 8.240 nan 0.000 0.540 205 S N 1.536 117.205 115.700 -0.053 0.000 3.749 205 S HA -0.135 4.316 4.470 -0.032 0.000 0.348 205 S C 0.520 175.179 174.600 0.099 0.000 1.045 205 S CA 0.468 58.681 58.200 0.022 0.000 1.051 205 S CB -1.528 61.688 63.200 0.027 0.000 0.898 205 S HN 0.690 nan 8.310 nan 0.000 0.472 206 Q N -0.744 119.082 119.800 0.043 0.000 2.141 206 Q HA 0.358 4.679 4.340 -0.032 0.000 0.248 206 Q C 1.332 177.268 176.000 -0.106 0.000 0.834 206 Q CA -0.198 55.593 55.803 -0.020 0.000 1.096 206 Q CB 0.141 28.855 28.738 -0.040 0.000 1.189 206 Q HN 0.592 nan 8.270 nan 0.000 0.471 207 L N 1.044 122.277 121.223 0.016 0.000 2.362 207 L HA -0.152 4.169 4.340 -0.032 0.000 0.219 207 L C 2.366 179.244 176.870 0.012 0.000 1.134 207 L CA 0.940 55.780 54.840 0.000 0.000 0.807 207 L CB -0.400 41.668 42.059 0.015 0.000 0.927 207 L HN 0.403 nan 8.230 nan 0.000 0.447 208 H N -0.724 118.354 119.070 0.013 0.000 2.521 208 H HA -0.097 4.440 4.556 -0.032 0.000 0.286 208 H C 1.294 176.638 175.328 0.025 0.000 1.034 208 H CA 0.662 56.719 56.048 0.015 0.000 1.278 208 H CB -0.171 29.598 29.762 0.012 0.000 1.386 208 H HN 0.512 nan 8.280 nan 0.000 0.567 209 Q N 1.171 120.748 119.800 -0.371 0.000 2.432 209 Q HA 0.145 4.465 4.340 -0.032 0.000 0.205 209 Q C 0.510 176.477 176.000 -0.056 0.000 0.945 209 Q CA 0.059 55.732 55.803 -0.217 0.000 0.924 209 Q CB 0.755 29.346 28.738 -0.245 0.000 1.016 209 Q HN 0.234 nan 8.270 nan 0.000 0.503 210 V N 3.068 122.973 119.914 -0.014 0.000 2.583 210 V HA 0.046 4.147 4.120 -0.032 0.000 0.287 210 V C 0.454 176.555 176.094 0.011 0.000 1.051 210 V CA -0.580 61.741 62.300 0.035 0.000 1.010 210 V CB 1.098 32.958 31.823 0.062 0.000 0.988 210 V HN 0.172 nan 8.190 nan 0.000 0.478 211 N N 3.196 121.892 118.700 -0.006 0.000 2.555 211 N HA 0.119 4.840 4.740 -0.032 0.000 0.244 211 N C 1.038 176.570 175.510 0.037 0.000 1.114 211 N CA 0.271 53.328 53.050 0.011 0.000 0.963 211 N CB 1.120 39.603 38.487 -0.005 0.000 1.276 211 N HN 0.633 nan 8.380 nan 0.000 0.510 212 S N 2.251 117.974 115.700 0.038 0.000 2.368 212 S HA -0.111 4.340 4.470 -0.032 0.000 0.225 212 S C 0.940 175.591 174.600 0.084 0.000 1.030 212 S CA 0.951 59.164 58.200 0.021 0.000 0.999 212 S CB 0.072 63.255 63.200 -0.028 0.000 0.844 212 S HN 0.602 nan 8.310 nan 0.000 0.459 213 D N 0.851 121.349 120.400 0.164 0.000 2.144 213 D HA -0.022 4.599 4.640 -0.032 0.000 0.200 213 D C 1.862 178.396 176.300 0.390 0.000 0.978 213 D CA 0.510 54.736 54.000 0.376 0.000 0.833 213 D CB -0.316 40.662 40.800 0.297 0.000 0.961 213 D HN 0.213 nan 8.370 nan 0.000 0.470 214 L N 0.546 121.912 121.223 0.239 0.000 2.044 214 L HA -0.048 4.273 4.340 -0.032 0.000 0.205 214 L C 2.052 179.097 176.870 0.292 0.000 1.075 214 L CA 1.220 56.208 54.840 0.247 0.000 0.747 214 L CB -0.709 41.421 42.059 0.118 0.000 0.903 214 L HN -0.008 nan 8.230 nan 0.000 0.435 215 L N -0.293 121.034 121.223 0.174 0.000 2.093 215 L HA 0.080 4.401 4.340 -0.032 0.000 0.208 215 L C 2.278 179.301 176.870 0.255 0.000 1.085 215 L CA 1.946 56.864 54.840 0.130 0.000 0.755 215 L CB -1.421 40.657 42.059 0.031 0.000 0.904 215 L HN 0.284 nan 8.230 nan 0.000 0.435 216 G N -1.171 107.811 108.800 0.303 0.000 2.442 216 G HA2 -0.360 3.581 3.960 -0.032 0.000 0.219 216 G HA3 -0.360 3.581 3.960 -0.032 0.000 0.219 216 G C 1.328 176.603 174.900 0.626 0.000 1.141 216 G CA 0.772 46.112 45.100 0.401 0.000 0.763 216 G HN 0.615 nan 8.290 nan 0.000 0.554 217 W N 0.282 121.819 121.300 0.395 0.000 2.378 217 W HA 0.022 4.656 4.660 -0.043 0.000 0.313 217 W C 2.272 178.871 176.519 0.135 0.000 1.197 217 W CA 0.950 58.387 57.345 0.154 0.000 1.304 217 W CB -0.811 28.677 29.460 0.046 0.000 1.148 217 W HN 0.211 nan 8.180 nan 0.000 0.494 218 W N 0.903 122.098 121.300 -0.175 0.000 2.318 218 W HA -0.270 4.371 4.660 -0.032 0.000 0.313 218 W C 2.298 178.654 176.519 -0.272 0.000 1.221 218 W CA 3.063 60.174 57.345 -0.390 0.000 1.266 218 W CB -0.652 28.654 29.460 -0.257 0.000 1.150 218 W HN -0.144 nan 8.180 nan 0.000 0.496 219 L N 0.087 121.476 121.223 0.276 0.000 2.046 219 L HA -0.261 4.060 4.340 -0.032 0.000 0.208 219 L C 2.773 179.621 176.870 -0.037 0.000 1.077 219 L CA 1.582 56.516 54.840 0.157 0.000 0.747 219 L CB -1.425 40.754 42.059 0.199 0.000 0.896 219 L HN 0.307 nan 8.230 nan 0.000 0.432 220 C N -1.229 118.081 119.300 0.017 0.000 2.446 220 C HA -0.019 4.421 4.460 -0.032 0.000 0.279 220 C C 2.269 177.164 174.990 -0.158 0.000 1.366 220 C CA -0.117 58.897 59.018 -0.007 0.000 1.763 220 C CB -0.706 27.120 27.740 0.144 0.000 1.929 220 C HN 0.432 nan 8.230 nan 0.000 0.509 221 E N 1.000 121.002 120.200 -0.331 0.000 2.472 221 E HA -0.050 4.281 4.350 -0.032 0.000 0.200 221 E C 2.018 178.346 176.600 -0.453 0.000 1.046 221 E CA 0.387 56.521 56.400 -0.444 0.000 0.871 221 E CB -0.418 28.844 29.700 -0.730 0.000 0.806 221 E HN 0.649 nan 8.360 nan 0.000 0.533 222 R N 0.506 120.744 120.500 -0.437 0.000 2.280 222 R HA -0.002 4.319 4.340 -0.032 0.000 0.207 222 R C 1.093 177.239 176.300 -0.257 0.000 1.043 222 R CA 0.183 56.055 56.100 -0.380 0.000 1.006 222 R CB -0.415 29.689 30.300 -0.326 0.000 0.885 222 R HN 0.312 nan 8.270 nan 0.000 0.467 223 Q N 0.956 120.630 119.800 -0.210 0.000 2.286 223 Q HA 0.250 4.571 4.340 -0.032 0.000 0.257 223 Q C -0.707 175.191 176.000 -0.170 0.000 0.941 223 Q CA -0.093 55.603 55.803 -0.178 0.000 0.912 223 Q CB 0.665 29.328 28.738 -0.125 0.000 1.192 223 Q HN 0.068 nan 8.270 nan 0.000 0.410 224 L N 5.290 126.404 121.223 -0.182 0.000 2.365 224 L HA 0.377 4.698 4.340 -0.032 0.000 0.267 224 L C -1.682 175.128 176.870 -0.100 0.000 1.033 224 L CA -2.282 52.474 54.840 -0.140 0.000 0.802 224 L CB 0.962 42.935 42.059 -0.143 0.000 1.267 224 L HN 0.618 nan 8.230 nan 0.000 0.457 225 P HA -0.142 nan 4.420 nan 0.000 0.222 225 P C 1.433 178.730 177.300 -0.004 0.000 1.147 225 P CA 1.024 64.106 63.100 -0.030 0.000 0.790 225 P CB 0.129 31.818 31.700 -0.019 0.000 0.780 226 S N -1.560 114.143 115.700 0.006 0.000 2.442 226 S HA 0.022 4.473 4.470 -0.032 0.000 0.236 226 S C 1.854 176.505 174.600 0.086 0.000 1.007 226 S CA 1.285 59.532 58.200 0.078 0.000 0.965 226 S CB -1.339 61.954 63.200 0.155 0.000 0.773 226 S HN 0.304 nan 8.310 nan 0.000 0.504 227 G N 0.084 108.854 108.800 -0.052 0.000 2.232 227 G HA2 -0.065 3.876 3.960 -0.032 0.000 0.226 227 G HA3 -0.065 3.876 3.960 -0.032 0.000 0.226 227 G C 0.399 175.124 174.900 -0.293 0.000 0.996 227 G CA -0.109 44.950 45.100 -0.069 0.000 0.626 227 G HN 1.112 nan 8.290 nan 0.000 0.509 228 G N 0.004 108.309 108.800 -0.825 0.000 2.507 228 G HA2 0.642 4.583 3.960 -0.032 0.000 0.271 228 G HA3 0.642 4.583 3.960 -0.032 0.000 0.271 228 G C 0.078 174.592 174.900 -0.643 0.000 1.189 228 G CA -0.442 43.768 45.100 -1.483 0.000 0.859 228 G HN 0.823 nan 8.290 nan 0.000 0.542 229 L N 1.012 121.977 121.223 -0.429 0.000 2.325 229 L HA 0.433 4.754 4.340 -0.032 0.000 0.278 229 L C -0.078 176.711 176.870 -0.134 0.000 1.023 229 L CA -1.336 53.369 54.840 -0.224 0.000 0.811 229 L CB 1.668 43.648 42.059 -0.132 0.000 1.249 229 L HN 0.657 nan 8.230 nan 0.000 0.431 230 N N 0.782 119.402 118.700 -0.133 0.000 2.502 230 N HA 0.337 5.058 4.740 -0.032 0.000 0.280 230 N C 0.614 176.031 175.510 -0.155 0.000 1.223 230 N CA -0.567 52.430 53.050 -0.089 0.000 0.966 230 N CB 1.220 39.632 38.487 -0.124 0.000 1.203 230 N HN 0.607 nan 8.380 nan 0.000 0.565 231 G N -1.616 106.965 108.800 -0.364 0.000 2.744 231 G HA2 0.130 4.071 3.960 -0.032 0.000 0.211 231 G HA3 0.130 4.071 3.960 -0.032 0.000 0.211 231 G C 0.108 174.834 174.900 -0.289 0.000 1.146 231 G CA -0.034 44.673 45.100 -0.654 0.000 0.787 231 G HN 0.886 nan 8.290 nan 0.000 0.534 232 R N -1.880 118.497 120.500 -0.206 0.000 2.741 232 R HA 0.355 4.676 4.340 -0.032 0.000 0.276 232 R C -3.536 172.662 176.300 -0.169 0.000 1.028 232 R CA -1.674 54.371 56.100 -0.091 0.000 0.865 232 R CB 0.038 30.423 30.300 0.141 0.000 1.268 232 R HN -0.240 nan 8.270 nan 0.000 0.475 233 P HA 0.050 nan 4.420 nan 0.000 0.265 233 P C -0.619 176.626 177.300 -0.091 0.000 1.187 233 P CA 0.624 63.616 63.100 -0.180 0.000 0.766 233 P CB 0.371 31.987 31.700 -0.140 0.000 0.820 234 E N -1.320 118.826 120.200 -0.091 0.000 3.927 234 E HA -0.169 4.162 4.350 -0.032 0.000 0.330 234 E C -0.274 176.308 176.600 -0.030 0.000 0.751 234 E CA 1.241 57.612 56.400 -0.048 0.000 1.254 234 E CB -1.171 28.515 29.700 -0.024 0.000 1.643 234 E HN 0.403 nan 8.360 nan 0.000 0.430 235 K N 0.041 120.414 120.400 -0.046 0.000 2.166 235 K HA 0.413 4.714 4.320 -0.032 0.000 0.245 235 K C 0.204 176.797 176.600 -0.011 0.000 0.967 235 K CA -1.116 55.161 56.287 -0.015 0.000 0.863 235 K CB 1.078 33.563 32.500 -0.026 0.000 1.107 235 K HN -0.094 nan 8.250 nan 0.000 0.436 236 L N 3.780 125.024 121.223 0.034 0.000 2.426 236 L HA 0.235 4.556 4.340 -0.032 0.000 0.271 236 L C -1.871 175.038 176.870 0.065 0.000 1.169 236 L CA -1.794 53.077 54.840 0.051 0.000 0.836 236 L CB -0.211 41.900 42.059 0.086 0.000 1.112 236 L HN 0.418 nan 8.230 nan 0.000 0.465 237 P HA 0.258 nan 4.420 nan 0.000 0.272 237 P C -1.325 176.073 177.300 0.164 0.000 1.230 237 P CA -0.193 62.893 63.100 -0.023 0.000 0.788 237 P CB 1.098 32.610 31.700 -0.313 0.000 0.949 238 D N -1.344 119.169 120.400 0.188 0.000 2.692 238 D HA 0.061 4.682 4.640 -0.032 0.000 0.290 238 D C 0.341 176.805 176.300 0.274 0.000 1.281 238 D CA -0.786 53.405 54.000 0.319 0.000 0.804 238 D CB 0.066 41.017 40.800 0.252 0.000 1.331 238 D HN -0.032 nan 8.370 nan 0.000 0.432 239 V N -0.053 120.019 119.914 0.264 0.000 2.427 239 V HA -0.165 3.936 4.120 -0.032 0.000 0.248 239 V C 2.438 178.534 176.094 0.004 0.000 1.051 239 V CA 1.955 64.358 62.300 0.172 0.000 1.048 239 V CB -0.601 31.302 31.823 0.133 0.000 0.666 239 V HN 0.854 nan 8.190 nan 0.000 0.456 240 C N -0.627 118.646 119.300 -0.044 0.000 2.500 240 C HA -0.098 4.343 4.460 -0.032 0.000 0.279 240 C C 2.557 177.167 174.990 -0.632 0.000 1.288 240 C CA 0.480 59.232 59.018 -0.443 0.000 1.710 240 C CB -1.212 26.207 27.740 -0.536 0.000 2.052 240 C HN 0.547 nan 8.230 nan 0.000 0.488 241 Y N 2.614 122.846 120.300 -0.113 0.000 2.333 241 Y HA -0.062 4.471 4.550 -0.029 0.000 0.290 241 Y C 3.005 178.863 175.900 -0.071 0.000 1.144 241 Y CA 1.685 59.789 58.100 0.008 0.000 1.228 241 Y CB -0.975 37.549 38.460 0.105 0.000 0.985 241 Y HN 0.381 nan 8.280 nan 0.000 0.542 242 S N -0.589 115.132 115.700 0.035 0.000 2.382 242 S HA -0.209 4.242 4.470 -0.032 0.000 0.228 242 S C 1.820 176.373 174.600 -0.078 0.000 1.027 242 S CA 1.199 59.388 58.200 -0.019 0.000 0.991 242 S CB -0.600 62.610 63.200 0.017 0.000 0.823 242 S HN 0.757 nan 8.310 nan 0.000 0.469 243 W N 0.892 121.953 121.300 -0.399 0.000 2.407 243 W HA -0.111 4.532 4.660 -0.029 0.000 0.305 243 W C 1.329 177.580 176.519 -0.447 0.000 1.196 243 W CA 0.669 57.682 57.345 -0.554 0.000 1.311 243 W CB -0.464 28.410 29.460 -0.977 0.000 1.135 243 W HN 0.328 nan 8.180 nan 0.000 0.514 244 W N 1.051 121.918 121.300 -0.722 0.000 2.358 244 W HA -0.154 4.485 4.660 -0.034 0.000 0.303 244 W C 2.416 178.702 176.519 -0.389 0.000 1.208 244 W CA 1.342 58.255 57.345 -0.719 0.000 1.274 244 W CB -1.442 27.798 29.460 -0.368 0.000 1.138 244 W HN -0.230 nan 8.180 nan 0.000 0.515 245 V N 0.190 120.093 119.914 -0.018 0.000 2.307 245 V HA -0.268 3.833 4.120 -0.032 0.000 0.245 245 V C 2.225 178.264 176.094 -0.091 0.000 1.045 245 V CA 1.594 63.890 62.300 -0.008 0.000 1.024 245 V CB -1.232 30.599 31.823 0.013 0.000 0.651 245 V HN 0.015 nan 8.190 nan 0.000 0.449 246 L N 0.549 121.672 121.223 -0.168 0.000 2.056 246 L HA -0.050 4.271 4.340 -0.032 0.000 0.207 246 L C 2.439 179.154 176.870 -0.258 0.000 1.078 246 L CA 2.236 56.972 54.840 -0.172 0.000 0.749 246 L CB -0.821 41.153 42.059 -0.142 0.000 0.901 246 L HN 0.236 nan 8.230 nan 0.000 0.433 247 A N -1.784 120.733 122.820 -0.505 0.000 1.898 247 A HA -0.167 4.134 4.320 -0.032 0.000 0.216 247 A C 2.402 179.845 177.584 -0.234 0.000 1.181 247 A CA 1.877 53.586 52.037 -0.548 0.000 0.620 247 A CB -0.871 17.464 19.000 -1.109 0.000 0.819 247 A HN 0.478 nan 8.150 nan 0.000 0.442 248 S N -0.090 115.523 115.700 -0.145 0.000 2.356 248 S HA -0.119 4.332 4.470 -0.032 0.000 0.223 248 S C 1.862 176.407 174.600 -0.091 0.000 1.032 248 S CA 1.467 59.611 58.200 -0.093 0.000 1.005 248 S CB -0.511 62.668 63.200 -0.034 0.000 0.867 248 S HN 0.499 nan 8.310 nan 0.000 0.449 249 L N 1.115 122.290 121.223 -0.080 0.000 2.013 249 L HA -0.220 4.101 4.340 -0.032 0.000 0.212 249 L C 2.536 179.346 176.870 -0.100 0.000 1.073 249 L CA 1.540 56.329 54.840 -0.084 0.000 0.753 249 L CB -0.456 41.566 42.059 -0.062 0.000 0.890 249 L HN 0.238 nan 8.230 nan 0.000 0.432 250 K N 0.827 121.171 120.400 -0.093 0.000 2.063 250 K HA -0.175 4.126 4.320 -0.032 0.000 0.208 250 K C 1.823 178.381 176.600 -0.070 0.000 1.048 250 K CA 1.614 57.860 56.287 -0.070 0.000 0.928 250 K CB -0.359 32.105 32.500 -0.059 0.000 0.713 250 K HN 0.199 nan 8.250 nan 0.000 0.442 251 I N 1.194 121.711 120.570 -0.088 0.000 2.264 251 I HA -0.222 3.929 4.170 -0.032 0.000 0.248 251 I C 1.871 177.944 176.117 -0.074 0.000 1.111 251 I CA 1.341 62.591 61.300 -0.084 0.000 1.382 251 I CB -0.293 37.632 38.000 -0.125 0.000 1.060 251 I HN 0.302 nan 8.210 nan 0.000 0.418 252 I N -1.701 118.818 120.570 -0.086 0.000 3.855 252 I HA 0.402 4.553 4.170 -0.032 0.000 0.327 252 I C 1.086 177.133 176.117 -0.117 0.000 1.359 252 I CA 0.247 61.496 61.300 -0.085 0.000 1.142 252 I CB -0.385 37.569 38.000 -0.076 0.000 1.041 252 I HN 0.242 nan 8.210 nan 0.000 0.403 253 G N 2.904 111.641 108.800 -0.106 0.000 2.246 253 G HA2 -0.253 3.688 3.960 -0.032 0.000 0.273 253 G HA3 -0.253 3.688 3.960 -0.032 0.000 0.273 253 G C 0.370 175.171 174.900 -0.166 0.000 1.055 253 G CA 0.038 45.075 45.100 -0.106 0.000 0.851 253 G HN 0.536 nan 8.290 nan 0.000 0.500 254 R N -0.889 119.465 120.500 -0.243 0.000 2.592 254 R HA 0.216 4.537 4.340 -0.032 0.000 0.439 254 R C 1.757 177.870 176.300 -0.312 0.000 0.995 254 R CA -0.232 55.536 56.100 -0.552 0.000 1.141 254 R CB -0.284 29.432 30.300 -0.973 0.000 1.495 254 R HN 0.394 nan 8.270 nan 0.000 0.579 255 L N 2.584 123.781 121.223 -0.044 0.000 2.127 255 L HA -0.165 4.156 4.340 -0.032 0.000 0.211 255 L C 2.079 179.008 176.870 0.097 0.000 1.089 255 L CA 2.089 56.941 54.840 0.020 0.000 0.757 255 L CB -0.691 41.385 42.059 0.029 0.000 0.899 255 L HN 0.333 nan 8.230 nan 0.000 0.434 256 H N -3.772 115.300 119.070 0.004 0.000 2.561 256 H HA -0.162 4.378 4.556 -0.027 0.000 0.278 256 H C 1.250 176.748 175.328 0.283 0.000 1.014 256 H CA 0.689 56.803 56.048 0.110 0.000 1.211 256 H CB -1.070 28.756 29.762 0.107 0.000 1.365 256 H HN 0.414 nan 8.280 nan 0.000 0.594 257 W N 0.846 121.947 121.300 -0.332 0.000 3.077 257 W HA 0.259 4.920 4.660 0.002 0.000 0.245 257 W C 0.162 176.624 176.519 -0.096 0.000 1.316 257 W CA -0.729 56.472 57.345 -0.240 0.000 1.537 257 W CB -0.303 29.021 29.460 -0.227 0.000 1.131 257 W HN 0.069 nan 8.180 nan 0.000 0.695 258 I N 0.621 121.274 120.570 0.137 0.000 2.577 258 I HA 0.052 4.203 4.170 -0.032 0.000 0.305 258 I C 0.247 176.403 176.117 0.066 0.000 0.986 258 I CA -1.251 60.090 61.300 0.069 0.000 1.189 258 I CB 1.095 39.120 38.000 0.041 0.000 1.355 258 I HN -0.299 nan 8.210 nan 0.000 0.476 259 D N 5.099 125.522 120.400 0.038 0.000 2.359 259 D HA 0.091 4.712 4.640 -0.032 0.000 0.250 259 D C 0.958 177.283 176.300 0.042 0.000 1.264 259 D CA 0.013 54.036 54.000 0.039 0.000 0.911 259 D CB 0.607 41.420 40.800 0.022 0.000 1.056 259 D HN 0.357 nan 8.370 nan 0.000 0.499 260 R N 2.437 122.970 120.500 0.056 0.000 2.115 260 R HA -0.069 4.252 4.340 -0.032 0.000 0.226 260 R C 2.274 178.608 176.300 0.058 0.000 1.100 260 R CA 1.736 57.871 56.100 0.057 0.000 0.980 260 R CB -0.108 30.232 30.300 0.066 0.000 0.875 260 R HN 0.552 nan 8.270 nan 0.000 0.445 261 E N 1.540 121.773 120.200 0.055 0.000 2.107 261 E HA -0.120 4.211 4.350 -0.032 0.000 0.191 261 E C 1.653 178.290 176.600 0.062 0.000 0.982 261 E CA 1.186 57.619 56.400 0.055 0.000 0.809 261 E CB -0.399 29.329 29.700 0.047 0.000 0.756 261 E HN 0.382 nan 8.360 nan 0.000 0.459 262 K N -0.787 119.647 120.400 0.057 0.000 2.365 262 K HA 0.063 4.364 4.320 -0.032 0.000 0.199 262 K C 1.980 178.634 176.600 0.090 0.000 1.045 262 K CA 0.877 57.204 56.287 0.066 0.000 0.962 262 K CB 0.034 32.558 32.500 0.041 0.000 0.759 262 K HN 0.294 nan 8.250 nan 0.000 0.469 263 L N 0.962 122.231 121.223 0.078 0.000 2.145 263 L HA 0.019 4.340 4.340 -0.032 0.000 0.201 263 L C 2.269 179.227 176.870 0.147 0.000 1.075 263 L CA 1.310 56.205 54.840 0.091 0.000 0.773 263 L CB -0.450 41.636 42.059 0.045 0.000 0.936 263 L HN -0.043 nan 8.230 nan 0.000 0.451 264 R N -0.696 119.871 120.500 0.111 0.000 2.113 264 R HA -0.186 4.135 4.340 -0.032 0.000 0.244 264 R C 2.065 178.443 176.300 0.129 0.000 1.142 264 R CA 2.080 58.248 56.100 0.112 0.000 0.953 264 R CB -0.295 30.056 30.300 0.085 0.000 0.860 264 R HN 0.447 nan 8.270 nan 0.000 0.438 265 S N 0.083 115.857 115.700 0.124 0.000 2.383 265 S HA -0.132 4.319 4.470 -0.032 0.000 0.227 265 S C 1.417 176.092 174.600 0.124 0.000 1.026 265 S CA 1.241 59.504 58.200 0.105 0.000 0.981 265 S CB -0.386 62.868 63.200 0.091 0.000 0.818 265 S HN 0.408 nan 8.310 nan 0.000 0.472 266 F N 2.278 122.248 119.950 0.035 0.000 2.102 266 F HA -0.052 4.458 4.527 -0.027 0.000 0.298 266 F C 1.877 177.711 175.800 0.057 0.000 1.105 266 F CA 1.204 59.224 58.000 0.034 0.000 1.239 266 F CB -0.310 38.706 39.000 0.026 0.000 0.991 266 F HN 0.094 nan 8.300 nan 0.000 0.474 267 I N 0.035 120.760 120.570 0.259 0.000 2.208 267 I HA -0.337 3.814 4.170 -0.032 0.000 0.245 267 I C 2.276 178.509 176.117 0.193 0.000 1.097 267 I CA 1.332 62.759 61.300 0.212 0.000 1.363 267 I CB -0.535 37.581 38.000 0.192 0.000 1.051 267 I HN 0.215 nan 8.210 nan 0.000 0.413 268 L N 0.337 121.634 121.223 0.123 0.000 2.109 268 L HA -0.084 4.237 4.340 -0.032 0.000 0.207 268 L C 2.732 179.561 176.870 -0.068 0.000 1.086 268 L CA 0.891 55.768 54.840 0.062 0.000 0.760 268 L CB -0.626 41.468 42.059 0.058 0.000 0.910 268 L HN 0.195 nan 8.230 nan 0.000 0.437 269 A N -1.163 121.592 122.820 -0.107 0.000 2.186 269 A HA -0.199 4.102 4.320 -0.032 0.000 0.219 269 A C 2.201 179.642 177.584 -0.237 0.000 1.159 269 A CA 1.393 53.324 52.037 -0.178 0.000 0.680 269 A CB -0.923 17.951 19.000 -0.210 0.000 0.787 269 A HN 0.558 nan 8.150 nan 0.000 0.467 270 C N -0.619 118.546 119.300 -0.226 0.000 2.563 270 C HA 0.128 4.569 4.460 -0.032 0.000 0.268 270 C C 1.171 176.012 174.990 -0.249 0.000 1.365 270 C CA -0.518 58.382 59.018 -0.197 0.000 1.754 270 C CB -1.190 26.504 27.740 -0.077 0.000 1.932 270 C HN 0.622 nan 8.230 nan 0.000 0.536 271 Q N 1.714 121.250 119.800 -0.438 0.000 2.395 271 Q HA 0.041 4.362 4.340 -0.032 0.000 0.271 271 Q C -0.073 175.738 176.000 -0.317 0.000 1.026 271 Q CA 0.597 56.047 55.803 -0.589 0.000 0.900 271 Q CB 0.397 28.807 28.738 -0.545 0.000 1.266 271 Q HN 0.366 nan 8.270 nan 0.000 0.430 272 D N 2.031 122.262 120.400 -0.282 0.000 2.339 272 D HA -0.002 4.619 4.640 -0.032 0.000 0.241 272 D C 0.086 176.263 176.300 -0.205 0.000 1.183 272 D CA 0.105 53.979 54.000 -0.210 0.000 0.859 272 D CB 0.841 41.521 40.800 -0.200 0.000 1.067 272 D HN 0.547 nan 8.370 nan 0.000 0.484 273 E N 2.011 122.110 120.200 -0.169 0.000 2.265 273 E HA -0.143 4.188 4.350 -0.032 0.000 0.196 273 E C 0.956 177.478 176.600 -0.130 0.000 0.996 273 E CA 0.807 57.116 56.400 -0.152 0.000 0.832 273 E CB 0.560 30.190 29.700 -0.117 0.000 0.756 273 E HN 0.503 nan 8.360 nan 0.000 0.491 274 E N -0.822 119.309 120.200 -0.114 0.000 2.162 274 E HA -0.040 4.291 4.350 -0.032 0.000 0.193 274 E C 2.163 178.716 176.600 -0.079 0.000 0.953 274 E CA 1.351 57.701 56.400 -0.084 0.000 0.849 274 E CB 0.095 29.757 29.700 -0.063 0.000 0.810 274 E HN 0.269 nan 8.360 nan 0.000 0.470 275 T N -1.868 112.627 114.554 -0.098 0.000 3.037 275 T HA 0.358 4.689 4.350 -0.032 0.000 0.251 275 T C 1.082 175.721 174.700 -0.103 0.000 1.079 275 T CA 0.669 62.725 62.100 -0.074 0.000 1.067 275 T CB 0.483 69.301 68.868 -0.083 0.000 0.948 275 T HN 0.280 nan 8.240 nan 0.000 0.496 276 G N 0.427 109.119 108.800 -0.180 0.000 2.725 276 G HA2 0.359 4.300 3.960 -0.032 0.000 0.220 276 G HA3 0.359 4.300 3.960 -0.032 0.000 0.220 276 G C 0.325 175.044 174.900 -0.301 0.000 1.357 276 G CA -0.281 44.703 45.100 -0.193 0.000 0.866 276 G HN 1.943 nan 8.290 nan 0.000 0.548 277 G N -2.320 106.496 108.800 0.027 0.000 2.916 277 G HA2 0.279 4.220 3.960 -0.032 0.000 0.533 277 G HA3 0.279 4.220 3.960 -0.032 0.000 0.533 277 G C -0.304 174.528 174.900 -0.113 0.000 1.516 277 G CA 0.398 45.415 45.100 -0.140 0.000 0.944 277 G HN 1.739 nan 8.290 nan 0.000 0.555 278 F N 0.342 120.172 119.950 -0.201 0.000 2.507 278 F HA 0.779 5.287 4.527 -0.032 0.000 0.327 278 F C 0.946 176.666 175.800 -0.134 0.000 1.068 278 F CA 0.122 58.022 58.000 -0.167 0.000 0.965 278 F CB 2.067 40.952 39.000 -0.191 0.000 1.192 278 F HN 0.900 nan 8.300 nan 0.000 0.476 279 A N 1.122 123.958 122.820 0.026 0.000 2.299 279 A HA 0.417 4.718 4.320 -0.032 0.000 0.332 279 A C 0.819 178.262 177.584 -0.235 0.000 1.131 279 A CA -0.351 51.626 52.037 -0.100 0.000 0.844 279 A CB 0.523 19.449 19.000 -0.124 0.000 1.251 279 A HN 0.809 nan 8.150 nan 0.000 0.486 280 D N 0.126 120.178 120.400 -0.580 0.000 2.472 280 D HA -0.227 4.394 4.640 -0.032 0.000 0.194 280 D C 0.840 177.038 176.300 -0.170 0.000 1.023 280 D CA 2.595 56.249 54.000 -0.576 0.000 0.869 280 D CB 0.040 40.639 40.800 -0.335 0.000 0.997 280 D HN 0.758 nan 8.370 nan 0.000 0.463 281 R N -2.415 118.010 120.500 -0.125 0.000 2.752 281 R HA 0.585 4.906 4.340 -0.032 0.000 0.271 281 R C -2.910 173.291 176.300 -0.166 0.000 1.026 281 R CA -1.687 54.350 56.100 -0.106 0.000 0.901 281 R CB 0.597 30.924 30.300 0.044 0.000 1.243 281 R HN -0.218 nan 8.270 nan 0.000 0.463 282 P HA -0.017 nan 4.420 nan 0.000 0.263 282 P C 0.582 177.804 177.300 -0.131 0.000 1.175 282 P CA 2.018 64.991 63.100 -0.212 0.000 0.761 282 P CB 0.476 32.045 31.700 -0.217 0.000 0.794 283 G N 1.824 110.549 108.800 -0.125 0.000 2.205 283 G HA2 -0.285 3.656 3.960 -0.032 0.000 0.269 283 G HA3 -0.285 3.656 3.960 -0.032 0.000 0.269 283 G C 0.404 175.260 174.900 -0.074 0.000 0.977 283 G CA 0.357 45.401 45.100 -0.093 0.000 0.652 283 G HN 0.495 nan 8.290 nan 0.000 0.539 284 D N -0.345 120.009 120.400 -0.077 0.000 2.384 284 D HA 0.470 5.091 4.640 -0.032 0.000 0.244 284 D C 1.073 177.337 176.300 -0.060 0.000 1.251 284 D CA -0.188 53.778 54.000 -0.057 0.000 0.961 284 D CB 0.346 41.108 40.800 -0.064 0.000 1.116 284 D HN 0.335 nan 8.370 nan 0.000 0.484 285 M N 1.345 120.927 119.600 -0.031 0.000 2.217 285 M HA 0.201 4.662 4.480 -0.032 0.000 0.354 285 M C -0.680 175.612 176.300 -0.013 0.000 1.225 285 M CA -0.200 55.092 55.300 -0.013 0.000 1.137 285 M CB 0.841 33.459 32.600 0.031 0.000 1.576 285 M HN 0.044 nan 8.290 nan 0.000 0.461 286 V N 5.123 125.015 119.914 -0.036 0.000 3.237 286 V HA 0.431 4.532 4.120 -0.032 0.000 0.305 286 V C -0.486 175.655 176.094 0.077 0.000 1.096 286 V CA 0.694 62.959 62.300 -0.059 0.000 1.130 286 V CB 1.026 32.687 31.823 -0.270 0.000 1.048 286 V HN 1.164 nan 8.190 nan 0.000 0.484 287 D N 2.312 122.796 120.400 0.140 0.000 2.622 287 D HA 0.448 5.069 4.640 -0.032 0.000 0.255 287 D C -2.670 173.734 176.300 0.173 0.000 1.246 287 D CA -1.139 53.002 54.000 0.235 0.000 0.795 287 D CB 1.498 42.445 40.800 0.246 0.000 1.369 287 D HN 0.172 nan 8.370 nan 0.000 0.425 288 P HA -0.015 nan 4.420 nan 0.000 0.217 288 P C 1.134 178.300 177.300 -0.223 0.000 1.150 288 P CA 0.661 63.719 63.100 -0.070 0.000 0.832 288 P CB -0.026 31.516 31.700 -0.263 0.000 0.787 289 F N 0.301 119.899 119.950 -0.587 0.000 2.065 289 F HA -0.282 4.226 4.527 -0.032 0.000 0.298 289 F C 2.087 177.164 175.800 -1.205 0.000 1.112 289 F CA 1.888 59.028 58.000 -1.433 0.000 1.212 289 F CB -0.675 37.328 39.000 -1.661 0.000 0.975 289 F HN 0.003 nan 8.300 nan 0.000 0.476 290 H N -1.032 117.682 119.070 -0.594 0.000 2.495 290 H HA -0.054 4.483 4.556 -0.032 0.000 0.287 290 H C 2.114 177.162 175.328 -0.468 0.000 1.033 290 H CA 1.573 57.312 56.048 -0.514 0.000 1.307 290 H CB -0.428 29.224 29.762 -0.183 0.000 1.401 290 H HN 0.247 nan 8.280 nan 0.000 0.555 291 T N 1.068 115.475 114.554 -0.246 0.000 2.737 291 T HA -0.145 4.186 4.350 -0.032 0.000 0.265 291 T C 2.023 176.404 174.700 -0.531 0.000 1.038 291 T CA 1.112 63.073 62.100 -0.232 0.000 1.144 291 T CB -0.359 68.537 68.868 0.046 0.000 0.866 291 T HN 0.129 nan 8.240 nan 0.000 0.434 292 L N 0.779 121.657 121.223 -0.576 0.000 1.990 292 L HA -0.055 4.266 4.340 -0.032 0.000 0.213 292 L C 1.973 178.456 176.870 -0.645 0.000 1.072 292 L CA 1.909 56.374 54.840 -0.625 0.000 0.755 292 L CB -1.059 40.529 42.059 -0.784 0.000 0.889 292 L HN 0.129 nan 8.230 nan 0.000 0.432 293 F N 0.183 119.544 119.950 -0.981 0.000 2.293 293 F HA 0.062 4.571 4.527 -0.030 0.000 0.300 293 F C 2.444 177.799 175.800 -0.741 0.000 1.086 293 F CA 0.628 58.001 58.000 -1.045 0.000 1.375 293 F CB -1.767 36.534 39.000 -1.164 0.000 1.045 293 F HN 0.230 nan 8.300 nan 0.000 0.516 294 G N 0.383 108.787 108.800 -0.660 0.000 2.394 294 G HA2 -0.154 3.787 3.960 -0.032 0.000 0.214 294 G HA3 -0.154 3.787 3.960 -0.032 0.000 0.214 294 G C 1.758 176.190 174.900 -0.781 0.000 1.176 294 G CA 0.421 44.992 45.100 -0.881 0.000 0.786 294 G HN 0.123 nan 8.290 nan 0.000 0.533 295 I N 2.087 122.154 120.570 -0.838 0.000 2.179 295 I HA -0.145 4.006 4.170 -0.032 0.000 0.242 295 I C 3.271 179.208 176.117 -0.300 0.000 1.088 295 I CA 1.210 62.244 61.300 -0.444 0.000 1.357 295 I CB -1.296 36.490 38.000 -0.357 0.000 1.051 295 I HN 0.257 nan 8.210 nan 0.000 0.409 296 A N 0.877 123.457 122.820 -0.400 0.000 1.883 296 A HA -0.135 4.166 4.320 -0.032 0.000 0.217 296 A C 2.528 180.066 177.584 -0.078 0.000 1.186 296 A CA 2.003 53.804 52.037 -0.394 0.000 0.624 296 A CB -1.397 16.946 19.000 -1.095 0.000 0.822 296 A HN 0.429 nan 8.150 nan 0.000 0.444 297 G N -0.194 108.584 108.800 -0.037 0.000 2.446 297 G HA2 -0.200 3.741 3.960 -0.032 0.000 0.217 297 G HA3 -0.200 3.741 3.960 -0.032 0.000 0.217 297 G C 1.574 176.519 174.900 0.074 0.000 1.168 297 G CA 1.102 46.287 45.100 0.142 0.000 0.771 297 G HN 0.436 nan 8.290 nan 0.000 0.551 298 L N 0.431 121.652 121.223 -0.004 0.000 2.046 298 L HA -0.097 4.224 4.340 -0.032 0.000 0.208 298 L C 3.118 180.012 176.870 0.040 0.000 1.077 298 L CA 1.308 56.163 54.840 0.024 0.000 0.747 298 L CB -0.498 41.571 42.059 0.016 0.000 0.896 298 L HN 0.341 nan 8.230 nan 0.000 0.432 299 S N 0.031 115.746 115.700 0.025 0.000 2.359 299 S HA -0.175 4.276 4.470 -0.032 0.000 0.224 299 S C 2.010 176.660 174.600 0.085 0.000 1.035 299 S CA 1.179 59.407 58.200 0.047 0.000 1.018 299 S CB -0.195 63.024 63.200 0.031 0.000 0.876 299 S HN 0.296 nan 8.310 nan 0.000 0.448 300 L N 0.861 122.164 121.223 0.133 0.000 2.127 300 L HA -0.069 4.252 4.340 -0.032 0.000 0.211 300 L C 2.053 178.974 176.870 0.087 0.000 1.089 300 L CA 1.187 56.109 54.840 0.136 0.000 0.757 300 L CB -0.415 41.757 42.059 0.188 0.000 0.899 300 L HN 0.404 nan 8.230 nan 0.000 0.434 301 L N -1.139 120.132 121.223 0.079 0.000 2.465 301 L HA -0.018 4.303 4.340 -0.032 0.000 0.224 301 L C 1.532 178.437 176.870 0.058 0.000 1.145 301 L CA 0.844 55.723 54.840 0.065 0.000 0.834 301 L CB -0.272 41.825 42.059 0.065 0.000 0.944 301 L HN 0.513 nan 8.230 nan 0.000 0.451 302 G N -0.807 108.028 108.800 0.058 0.000 2.296 302 G HA2 -0.219 3.722 3.960 -0.032 0.000 0.188 302 G HA3 -0.219 3.722 3.960 -0.032 0.000 0.188 302 G C 0.157 175.086 174.900 0.048 0.000 1.000 302 G CA -0.294 44.837 45.100 0.051 0.000 0.672 302 G HN 0.234 nan 8.290 nan 0.000 0.483 303 E N 1.484 121.714 120.200 0.050 0.000 2.820 303 E HA 0.211 4.542 4.350 -0.032 0.000 0.251 303 E C 1.278 177.905 176.600 0.044 0.000 0.944 303 E CA 0.673 57.102 56.400 0.048 0.000 0.955 303 E CB 0.319 30.051 29.700 0.053 0.000 0.904 303 E HN 0.578 nan 8.360 nan 0.000 0.513 304 E N 3.332 123.557 120.200 0.042 0.000 2.435 304 E HA -0.095 4.236 4.350 -0.032 0.000 0.195 304 E C 1.035 177.659 176.600 0.039 0.000 1.029 304 E CA 0.537 56.960 56.400 0.039 0.000 0.865 304 E CB 0.078 29.799 29.700 0.035 0.000 0.833 304 E HN 0.591 nan 8.360 nan 0.000 0.510 305 Q N 0.098 119.924 119.800 0.043 0.000 2.435 305 Q HA 0.064 4.385 4.340 -0.032 0.000 0.207 305 Q C 0.248 176.275 176.000 0.045 0.000 0.956 305 Q CA 0.602 56.432 55.803 0.046 0.000 0.917 305 Q CB 0.230 29.001 28.738 0.054 0.000 0.997 305 Q HN 0.358 nan 8.270 nan 0.000 0.497 306 I N 1.090 121.685 120.570 0.041 0.000 2.404 306 I HA 0.194 4.345 4.170 -0.032 0.000 0.293 306 I C -0.097 176.038 176.117 0.030 0.000 0.992 306 I CA -0.844 60.474 61.300 0.030 0.000 1.149 306 I CB 1.636 39.647 38.000 0.017 0.000 1.315 306 I HN -0.224 nan 8.210 nan 0.000 0.446 307 K N 5.825 126.242 120.400 0.028 0.000 2.527 307 K HA 0.086 4.387 4.320 -0.032 0.000 0.278 307 K C -2.314 174.309 176.600 0.039 0.000 0.981 307 K CA -1.114 55.192 56.287 0.033 0.000 1.009 307 K CB 0.014 32.532 32.500 0.031 0.000 0.895 307 K HN 0.239 nan 8.250 nan 0.000 0.493 308 P HA -0.055 nan 4.420 nan 0.000 0.265 308 P C -0.955 176.394 177.300 0.083 0.000 1.193 308 P CA -0.095 63.044 63.100 0.066 0.000 0.765 308 P CB 0.695 32.434 31.700 0.065 0.000 0.823 309 V N 3.419 123.401 119.914 0.112 0.000 2.495 309 V HA 0.319 4.420 4.120 -0.032 0.000 0.298 309 V C 0.036 176.269 176.094 0.233 0.000 1.031 309 V CA -0.642 61.749 62.300 0.151 0.000 0.871 309 V CB 1.689 33.578 31.823 0.109 0.000 0.988 309 V HN 0.562 nan 8.190 nan 0.000 0.432 310 S N 8.991 124.847 115.700 0.259 0.000 2.555 310 S HA 0.181 4.632 4.470 -0.032 0.000 0.293 310 S C -0.963 173.897 174.600 0.433 0.000 1.248 310 S CA -0.293 58.097 58.200 0.317 0.000 1.096 310 S CB 0.842 64.265 63.200 0.373 0.000 0.881 310 S HN 0.797 nan 8.310 nan 0.000 0.498 311 P HA -0.092 nan 4.420 nan 0.000 0.220 311 P C 1.395 178.844 177.300 0.248 0.000 1.148 311 P CA 0.804 64.043 63.100 0.232 0.000 0.803 311 P CB 0.007 31.723 31.700 0.028 0.000 0.782 312 V N -1.258 118.755 119.914 0.165 0.000 2.273 312 V HA -0.088 4.013 4.120 -0.032 0.000 0.242 312 V C 2.223 178.378 176.094 0.101 0.000 1.035 312 V CA 1.655 63.931 62.300 -0.041 0.000 1.013 312 V CB -1.259 30.426 31.823 -0.231 0.000 0.652 312 V HN -0.072 nan 8.190 nan 0.000 0.452 313 F N -1.130 119.050 119.950 0.384 0.000 2.749 313 F HA 0.284 4.793 4.527 -0.031 0.000 0.300 313 F C 1.433 177.525 175.800 0.487 0.000 1.103 313 F CA 0.224 58.470 58.000 0.409 0.000 1.342 313 F CB -0.191 38.954 39.000 0.243 0.000 1.098 313 F HN 0.192 nan 8.300 nan 0.000 0.586 314 C N 2.353 122.066 119.300 0.688 0.000 3.899 314 C HA -0.235 4.206 4.460 -0.032 0.000 0.297 314 C C -0.032 175.211 174.990 0.422 0.000 1.371 314 C CA 0.131 59.483 59.018 0.557 0.000 2.088 314 C CB -2.426 25.679 27.740 0.608 0.000 1.346 314 C HN 0.439 nan 8.230 nan 0.000 0.658 315 M N 0.783 120.596 119.600 0.356 0.000 2.618 315 M HA 0.496 4.957 4.480 -0.032 0.000 0.281 315 M C -2.522 173.878 176.300 0.167 0.000 1.267 315 M CA -1.810 53.637 55.300 0.245 0.000 0.845 315 M CB 1.733 34.479 32.600 0.244 0.000 1.732 315 M HN -0.141 nan 8.290 nan 0.000 0.461 316 P HA -0.012 nan 4.420 nan 0.000 0.264 316 P C 0.029 177.381 177.300 0.086 0.000 1.193 316 P CA 0.234 63.381 63.100 0.078 0.000 0.763 316 P CB 0.448 32.177 31.700 0.048 0.000 0.810 317 E N 3.336 123.591 120.200 0.093 0.000 2.130 317 E HA -0.250 4.081 4.350 -0.032 0.000 0.196 317 E C 1.590 178.223 176.600 0.054 0.000 0.998 317 E CA 1.703 58.154 56.400 0.085 0.000 0.806 317 E CB -0.201 29.549 29.700 0.083 0.000 0.738 317 E HN 0.702 nan 8.360 nan 0.000 0.459 318 E N 0.558 120.786 120.200 0.047 0.000 2.204 318 E HA -0.113 4.218 4.350 -0.032 0.000 0.195 318 E C 2.146 178.762 176.600 0.025 0.000 0.990 318 E CA 1.111 57.532 56.400 0.035 0.000 0.821 318 E CB -0.339 29.382 29.700 0.035 0.000 0.750 318 E HN -0.011 nan 8.360 nan 0.000 0.477 319 V N 1.611 121.539 119.914 0.024 0.000 2.295 319 V HA -0.243 3.858 4.120 -0.032 0.000 0.246 319 V C 2.394 178.477 176.094 -0.018 0.000 1.049 319 V CA 1.648 63.952 62.300 0.008 0.000 1.024 319 V CB -0.387 31.442 31.823 0.009 0.000 0.648 319 V HN 0.338 nan 8.190 nan 0.000 0.447 320 L N -0.698 120.513 121.223 -0.020 0.000 2.156 320 L HA -0.146 4.175 4.340 -0.032 0.000 0.208 320 L C 2.562 179.413 176.870 -0.032 0.000 1.095 320 L CA 1.274 56.077 54.840 -0.062 0.000 0.770 320 L CB -0.601 41.429 42.059 -0.047 0.000 0.914 320 L HN 0.375 nan 8.230 nan 0.000 0.439 321 Q N 0.429 120.229 119.800 0.001 0.000 2.170 321 Q HA -0.231 4.090 4.340 -0.032 0.000 0.203 321 Q C 2.382 178.382 176.000 -0.000 0.000 0.976 321 Q CA 1.298 57.105 55.803 0.007 0.000 0.858 321 Q CB 0.071 28.821 28.738 0.019 0.000 0.907 321 Q HN 0.357 nan 8.270 nan 0.000 0.433 322 R N 0.244 120.742 120.500 -0.003 0.000 2.075 322 R HA -0.108 4.213 4.340 -0.032 0.000 0.232 322 R C 1.982 178.275 176.300 -0.013 0.000 1.126 322 R CA 1.646 57.745 56.100 -0.002 0.000 0.963 322 R CB -0.069 30.233 30.300 0.003 0.000 0.858 322 R HN 0.304 nan 8.270 nan 0.000 0.435 323 V N -1.083 118.812 119.914 -0.033 0.000 3.623 323 V HA 0.107 4.208 4.120 -0.032 0.000 0.271 323 V C -0.219 175.849 176.094 -0.043 0.000 1.248 323 V CA 0.244 62.517 62.300 -0.046 0.000 1.156 323 V CB -0.604 31.171 31.823 -0.080 0.000 0.870 323 V HN 0.335 nan 8.190 nan 0.000 0.453 324 N N -0.535 118.148 118.700 -0.029 0.000 2.741 324 N HA -0.152 4.569 4.740 -0.032 0.000 0.250 324 N C -0.079 175.418 175.510 -0.021 0.000 1.115 324 N CA 1.249 54.289 53.050 -0.016 0.000 0.724 324 N CB -1.645 36.837 38.487 -0.009 0.000 1.090 324 N HN 0.923 nan 8.380 nan 0.000 0.558 325 V N -1.061 118.827 119.914 -0.044 0.000 2.326 325 V HA 0.559 4.660 4.120 -0.032 0.000 0.281 325 V C -0.324 175.779 176.094 0.014 0.000 1.015 325 V CA -0.258 62.021 62.300 -0.035 0.000 0.823 325 V CB 1.480 33.228 31.823 -0.125 0.000 1.009 325 V HN 0.199 nan 8.190 nan 0.000 0.436 326 Q N 6.224 126.064 119.800 0.067 0.000 2.961 326 Q HA 0.431 4.752 4.340 -0.032 0.000 0.223 326 Q C -2.650 173.411 176.000 0.101 0.000 0.859 326 Q CA -1.319 54.547 55.803 0.105 0.000 0.771 326 Q CB 1.924 30.704 28.738 0.070 0.000 1.389 326 Q HN 0.758 nan 8.270 nan 0.000 0.460 327 P HA 0.063 nan 4.420 nan 0.000 0.265 327 P C -0.198 177.132 177.300 0.050 0.000 1.193 327 P CA 0.212 63.358 63.100 0.076 0.000 0.765 327 P CB 0.488 32.225 31.700 0.062 0.000 0.823 328 E N 2.673 122.891 120.200 0.030 0.000 2.392 328 E HA 0.292 4.623 4.350 -0.032 0.000 0.264 328 E C -0.102 176.505 176.600 0.011 0.000 1.024 328 E CA -0.240 56.172 56.400 0.021 0.000 0.903 328 E CB 0.074 29.783 29.700 0.016 0.000 0.963 328 E HN 0.503 nan 8.360 nan 0.000 0.432 329 L N 0.882 122.109 121.223 0.006 0.000 2.298 329 L HA 0.641 4.962 4.340 -0.032 0.000 0.268 329 L C 0.297 177.162 176.870 -0.008 0.000 1.010 329 L CA -1.357 53.478 54.840 -0.008 0.000 0.812 329 L CB 1.750 43.802 42.059 -0.012 0.000 1.331 329 L HN 0.436 nan 8.230 nan 0.000 0.450 330 V N -0.015 119.888 119.914 -0.019 0.000 3.003 330 V HA 0.388 4.489 4.120 -0.032 0.000 0.305 330 V C 0.307 176.384 176.094 -0.029 0.000 1.078 330 V CA 0.052 62.340 62.300 -0.019 0.000 1.083 330 V CB 1.430 33.237 31.823 -0.027 0.000 1.039 330 V HN 0.859 nan 8.190 nan 0.000 0.481 331 S N 0.000 115.685 115.700 -0.025 0.000 2.498 331 S HA 0.000 4.451 4.470 -0.032 0.000 0.327 331 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 331 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517