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 2gvj_1_A DATA FIRST_RESID 9 DATA SEQUENCE FNILLATDSY KVTHYKQYPP NTSKVYSYFE CREXXXXXXX XXXXXYEETV DATA SEQUENCE FYGLQYILNK YLKGKVVTKE KIQEAKDVYK EHFQDDVFNE KGWNYILEKY DATA SEQUENCE DGHLPIEIKA VPEGFVIPRG NVLFTVENTD PECYWLTNWI ETILVQSWYP DATA SEQUENCE ITVATNSREQ KKILAKYLLE TSGNLDGLEY KLHDFGYRGV SSQETAGIGA DATA SEQUENCE SAHLVNFKGT DTVAGLALIK KYYGTKDPVP GYSVPAAEHS TITAWGKDHE DATA SEQUENCE KDAFEHIVTQ FSSVPVSVVS DSYDIYNACE KIWGEDLRHL IVSRSTQAPL DATA SEQUENCE IIRPDSGNPL DTVLKVLEIL GKKFPVTENS KGYKLLPPYL RVIQGDGVDI DATA SEQUENCE NTLQEIVEGX KQKXWSIENI AFGSGGGLLQ KLTRDLLNCS FKCSYVVTNG DATA SEQUENCE LGINVFKDPV ADPNKRSKKG RLSLHRTPAG NFVTLEEGKG DLEEYGQDLL DATA SEQUENCE HTVFKNGKVT KSYSFDEIRK NAQLNIE 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.811 175.800 0.019 0.000 0.967 9 F CA 0.000 58.027 58.000 0.046 0.000 1.383 9 F CB 0.000 39.081 39.000 0.135 0.000 1.145 10 N N 6.862 125.141 118.700 -0.701 0.000 2.524 10 N HA 0.295 5.071 4.740 0.060 0.000 0.261 10 N C 0.604 175.679 175.510 -0.725 0.000 0.998 10 N CA -0.430 52.308 53.050 -0.520 0.000 0.915 10 N CB 1.228 39.510 38.487 -0.343 0.000 1.187 10 N HN 0.912 nan 8.380 nan 0.000 0.507 11 I N 2.540 122.853 120.570 -0.427 0.000 2.399 11 I HA -0.252 3.954 4.170 0.060 0.000 0.254 11 I C 0.891 177.053 176.117 0.074 0.000 1.146 11 I CA 1.050 62.293 61.300 -0.096 0.000 1.412 11 I CB 0.356 38.481 38.000 0.209 0.000 1.076 11 I HN 0.501 nan 8.210 nan 0.000 0.432 12 L N -0.100 121.023 121.223 -0.166 0.000 2.376 12 L HA -0.075 4.300 4.340 0.060 0.000 0.219 12 L C 1.629 178.651 176.870 0.254 0.000 1.133 12 L CA 1.221 56.038 54.840 -0.038 0.000 0.816 12 L CB -0.290 41.461 42.059 -0.514 0.000 0.933 12 L HN 0.200 nan 8.230 nan 0.000 0.449 13 L N -1.045 120.140 121.223 -0.062 0.000 2.910 13 L HA 0.340 4.716 4.340 0.060 0.000 0.252 13 L C 0.973 177.754 176.870 -0.150 0.000 1.195 13 L CA -0.143 54.616 54.840 -0.135 0.000 1.003 13 L CB 0.086 41.954 42.059 -0.318 0.000 1.328 13 L HN 0.078 nan 8.230 nan 0.000 0.540 14 A N -0.424 122.338 122.820 -0.097 0.000 3.041 14 A HA 0.522 4.878 4.320 0.060 0.000 0.307 14 A C 0.169 177.736 177.584 -0.028 0.000 1.116 14 A CA -0.063 51.920 52.037 -0.090 0.000 1.001 14 A CB 0.165 19.093 19.000 -0.119 0.000 1.112 14 A HN 0.132 nan 8.150 nan 0.000 0.556 15 T N -0.899 113.592 114.554 -0.104 0.000 2.865 15 T HA 0.352 4.738 4.350 0.060 0.000 0.294 15 T C -1.389 173.229 174.700 -0.137 0.000 1.119 15 T CA -0.573 61.389 62.100 -0.229 0.000 1.007 15 T CB 1.112 69.536 68.868 -0.740 0.000 1.225 15 T HN 0.284 nan 8.240 nan 0.000 0.515 16 D N 1.985 122.340 120.400 -0.076 0.000 2.425 16 D HA 0.151 4.827 4.640 0.060 0.000 0.247 16 D C 1.157 177.503 176.300 0.077 0.000 1.147 16 D CA 0.226 54.255 54.000 0.049 0.000 0.879 16 D CB 1.484 42.424 40.800 0.233 0.000 1.179 16 D HN 0.491 nan 8.370 nan 0.000 0.456 17 S N 2.038 117.802 115.700 0.107 0.000 2.381 17 S HA -0.280 4.226 4.470 0.060 0.000 0.230 17 S C 1.840 176.642 174.600 0.338 0.000 1.052 17 S CA 1.522 59.853 58.200 0.217 0.000 1.068 17 S CB -0.528 62.800 63.200 0.213 0.000 0.918 17 S HN 0.729 nan 8.310 nan 0.000 0.448 18 Y N 0.992 121.302 120.300 0.015 0.000 2.333 18 Y HA 0.032 4.618 4.550 0.059 0.000 0.290 18 Y C 1.842 177.400 175.900 -0.571 0.000 1.144 18 Y CA 0.782 58.834 58.100 -0.080 0.000 1.228 18 Y CB -0.404 38.071 38.460 0.025 0.000 0.985 18 Y HN 0.106 nan 8.280 nan 0.000 0.542 19 K N 0.833 120.852 120.400 -0.635 0.000 2.362 19 K HA -0.039 4.317 4.320 0.060 0.000 0.200 19 K C 1.764 178.083 176.600 -0.470 0.000 1.046 19 K CA 0.989 56.706 56.287 -0.950 0.000 0.952 19 K CB -0.023 32.187 32.500 -0.483 0.000 0.753 19 K HN 0.250 nan 8.250 nan 0.000 0.466 20 V N 1.325 121.020 119.914 -0.365 0.000 2.720 20 V HA -0.191 3.964 4.120 0.060 0.000 0.256 20 V C 2.174 178.282 176.094 0.023 0.000 1.082 20 V CA 2.182 64.412 62.300 -0.117 0.000 1.101 20 V CB -0.715 30.929 31.823 -0.298 0.000 0.693 20 V HN 0.525 nan 8.190 nan 0.000 0.479 21 T N -4.383 110.089 114.554 -0.136 0.000 3.054 21 T HA 0.047 4.433 4.350 0.060 0.000 0.255 21 T C 1.474 176.181 174.700 0.013 0.000 1.035 21 T CA -0.036 62.006 62.100 -0.097 0.000 0.941 21 T CB -0.221 68.537 68.868 -0.182 0.000 1.026 21 T HN 0.432 nan 8.240 nan 0.000 0.533 22 H N 1.023 120.121 119.070 0.046 0.000 2.495 22 H HA 0.075 4.667 4.556 0.059 0.000 0.287 22 H C 1.780 177.197 175.328 0.149 0.000 1.033 22 H CA 0.892 56.935 56.048 -0.008 0.000 1.307 22 H CB -0.702 29.064 29.762 0.007 0.000 1.401 22 H HN 0.816 nan 8.280 nan 0.000 0.555 23 Y N 0.829 121.291 120.300 0.270 0.000 2.403 23 Y HA -0.037 4.549 4.550 0.059 0.000 0.291 23 Y C 1.522 177.599 175.900 0.295 0.000 1.143 23 Y CA 0.814 59.095 58.100 0.302 0.000 1.257 23 Y CB -0.171 38.237 38.460 -0.086 0.000 0.984 23 Y HN -0.085 nan 8.280 nan 0.000 0.550 24 K N 0.323 120.431 120.400 -0.488 0.000 2.417 24 K HA 0.087 4.443 4.320 0.060 0.000 0.196 24 K C 0.978 177.482 176.600 -0.160 0.000 1.023 24 K CA 0.298 56.341 56.287 -0.406 0.000 1.122 24 K CB 0.158 32.296 32.500 -0.602 0.000 0.850 24 K HN 0.585 nan 8.250 nan 0.000 0.521 25 Q N -1.092 118.657 119.800 -0.085 0.000 2.369 25 Q HA 0.114 4.490 4.340 0.060 0.000 0.254 25 Q C -0.230 175.687 176.000 -0.140 0.000 0.858 25 Q CA -0.122 55.594 55.803 -0.145 0.000 0.961 25 Q CB 0.428 29.025 28.738 -0.235 0.000 1.119 25 Q HN 0.201 nan 8.270 nan 0.000 0.538 26 Y N 2.316 122.649 120.300 0.055 0.000 2.511 26 Y HA 0.041 4.627 4.550 0.059 0.000 0.347 26 Y C -1.791 174.094 175.900 -0.025 0.000 1.257 26 Y CA -1.695 56.433 58.100 0.046 0.000 1.469 26 Y CB -0.165 38.395 38.460 0.166 0.000 1.353 26 Y HN 0.017 nan 8.280 nan 0.000 0.617 27 P HA -0.001 nan 4.420 nan 0.000 0.264 27 P C -2.514 174.764 177.300 -0.036 0.000 1.183 27 P CA -0.728 62.383 63.100 0.018 0.000 0.763 27 P CB -0.002 31.699 31.700 0.001 0.000 0.807 28 P HA -0.011 nan 4.420 nan 0.000 0.267 28 P C -0.084 177.150 177.300 -0.110 0.000 1.200 28 P CA 0.462 63.513 63.100 -0.082 0.000 0.772 28 P CB 0.181 31.850 31.700 -0.051 0.000 0.855 29 N N -1.528 117.083 118.700 -0.149 0.000 2.815 29 N HA -0.115 4.661 4.740 0.060 0.000 0.249 29 N C -0.784 174.622 175.510 -0.173 0.000 1.114 29 N CA 0.888 53.855 53.050 -0.138 0.000 0.717 29 N CB -2.238 36.198 38.487 -0.085 0.000 1.074 29 N HN 0.367 nan 8.380 nan 0.000 0.555 30 T N 0.420 114.802 114.554 -0.287 0.000 2.744 30 T HA 0.367 4.753 4.350 0.060 0.000 0.291 30 T C 1.326 175.836 174.700 -0.317 0.000 0.957 30 T CA 0.038 61.958 62.100 -0.299 0.000 1.002 30 T CB 1.183 69.851 68.868 -0.334 0.000 0.919 30 T HN 0.307 nan 8.240 nan 0.000 0.468 31 S N 2.513 118.124 115.700 -0.149 0.000 2.512 31 S HA 0.303 4.809 4.470 0.060 0.000 0.216 31 S C 0.374 174.976 174.600 0.004 0.000 1.006 31 S CA -0.434 57.732 58.200 -0.057 0.000 0.915 31 S CB 0.159 63.337 63.200 -0.036 0.000 0.824 31 S HN 0.502 nan 8.310 nan 0.000 0.497 32 K N 0.745 121.136 120.400 -0.016 0.000 2.550 32 K HA 0.594 4.950 4.320 0.060 0.000 0.252 32 K C -2.138 174.468 176.600 0.010 0.000 0.943 32 K CA -0.440 55.864 56.287 0.028 0.000 0.806 32 K CB 2.230 34.765 32.500 0.059 0.000 1.289 32 K HN -0.000 nan 8.250 nan 0.000 0.435 33 V N 5.207 125.148 119.914 0.045 0.000 2.407 33 V HA 0.395 4.551 4.120 0.060 0.000 0.291 33 V C -1.398 174.810 176.094 0.190 0.000 1.018 33 V CA -0.747 61.587 62.300 0.058 0.000 0.842 33 V CB 1.188 32.971 31.823 -0.066 0.000 0.996 33 V HN 0.768 nan 8.190 nan 0.000 0.426 34 Y N 3.863 124.239 120.300 0.128 0.000 2.335 34 Y HA 0.714 5.300 4.550 0.060 0.000 0.338 34 Y C 0.132 176.108 175.900 0.127 0.000 0.977 34 Y CA 0.036 58.236 58.100 0.165 0.000 1.114 34 Y CB 1.759 40.387 38.460 0.280 0.000 1.182 34 Y HN 0.613 nan 8.280 nan 0.000 0.463 35 S N 5.650 121.207 115.700 -0.238 0.000 2.548 35 S HA 0.524 5.029 4.470 0.060 0.000 0.286 35 S C -1.678 172.588 174.600 -0.558 0.000 1.098 35 S CA -0.679 57.308 58.200 -0.355 0.000 0.930 35 S CB 1.289 64.218 63.200 -0.452 0.000 1.070 35 S HN 0.695 nan 8.310 nan 0.000 0.480 36 Y N 0.096 119.987 120.300 -0.680 0.000 2.633 36 Y HA 0.860 5.445 4.550 0.059 0.000 0.339 36 Y C -1.486 174.074 175.900 -0.568 0.000 1.045 36 Y CA -1.579 56.198 58.100 -0.539 0.000 1.098 36 Y CB 0.948 39.232 38.460 -0.294 0.000 1.296 36 Y HN 0.559 nan 8.280 nan 0.000 0.494 37 F N 2.152 121.677 119.950 -0.708 0.000 2.507 37 F HA 0.583 5.145 4.527 0.058 0.000 0.325 37 F C -1.014 174.604 175.800 -0.303 0.000 1.116 37 F CA -0.428 57.143 58.000 -0.714 0.000 0.930 37 F CB 1.555 39.763 39.000 -1.320 0.000 1.146 37 F HN 0.801 nan 8.300 nan 0.000 0.447 38 E N 3.549 123.317 120.200 -0.720 0.000 2.408 38 E HA 0.472 4.858 4.350 0.060 0.000 0.275 38 E C -1.830 174.494 176.600 -0.460 0.000 0.935 38 E CA -1.134 55.077 56.400 -0.315 0.000 0.775 38 E CB 1.539 31.242 29.700 0.005 0.000 1.277 38 E HN 0.518 nan 8.360 nan 0.000 0.455 39 C N 2.319 121.529 119.300 -0.149 0.000 2.135 39 C HA 0.358 4.854 4.460 0.060 0.000 0.345 39 C C 0.467 175.427 174.990 -0.050 0.000 1.067 39 C CA -0.494 58.475 59.018 -0.082 0.000 1.517 39 C CB -1.403 26.364 27.740 0.045 0.000 1.923 39 C HN 0.602 nan 8.230 nan 0.000 0.466 40 R N 2.630 123.082 120.500 -0.079 0.000 2.538 40 R HA 0.033 4.409 4.340 0.060 0.000 0.282 40 R C 0.788 177.085 176.300 -0.005 0.000 1.009 40 R CA 0.344 56.423 56.100 -0.035 0.000 1.063 40 R CB 0.449 30.722 30.300 -0.045 0.000 0.945 40 R HN 0.812 nan 8.270 nan 0.000 0.414 55 E N 0.523 120.797 120.200 0.124 0.000 2.416 55 E HA 0.079 4.464 4.350 0.060 0.000 0.189 55 E C 0.063 176.716 176.600 0.088 0.000 1.091 55 E CA 0.172 56.629 56.400 0.096 0.000 0.889 55 E CB 0.759 30.496 29.700 0.061 0.000 1.015 55 E HN 0.534 nan 8.360 nan 0.000 0.479 56 E N 1.102 121.367 120.200 0.108 0.000 2.506 56 E HA 0.091 4.477 4.350 0.060 0.000 0.308 56 E C -1.402 175.260 176.600 0.104 0.000 0.931 56 E CA -0.482 55.968 56.400 0.083 0.000 0.800 56 E CB 1.496 31.234 29.700 0.064 0.000 1.292 56 E HN 0.158 nan 8.360 nan 0.000 0.401 57 T N -0.111 114.498 114.554 0.092 0.000 2.885 57 T HA 0.548 4.934 4.350 0.060 0.000 0.285 57 T C -0.188 174.583 174.700 0.119 0.000 1.019 57 T CA -0.722 61.452 62.100 0.122 0.000 1.010 57 T CB 1.454 70.415 68.868 0.155 0.000 1.022 57 T HN 0.149 nan 8.240 nan 0.000 0.466 58 V N 3.840 123.825 119.914 0.118 0.000 2.427 58 V HA 0.275 4.431 4.120 0.060 0.000 0.268 58 V C -0.002 176.211 176.094 0.199 0.000 1.046 58 V CA -0.750 61.622 62.300 0.119 0.000 0.970 58 V CB -0.443 31.404 31.823 0.040 0.000 1.001 58 V HN 0.864 nan 8.190 nan 0.000 0.476 59 F N 7.766 127.782 119.950 0.110 0.000 2.462 59 F HA 0.478 5.041 4.527 0.059 0.000 0.360 59 F C -0.539 175.355 175.800 0.156 0.000 1.134 59 F CA -0.313 57.768 58.000 0.135 0.000 1.148 59 F CB -0.036 39.039 39.000 0.126 0.000 1.147 59 F HN 0.542 nan 8.300 nan 0.000 0.550 60 Y N 4.615 124.615 120.300 -0.501 0.000 2.479 60 Y HA 0.563 5.150 4.550 0.061 0.000 0.338 60 Y C 0.112 175.729 175.900 -0.472 0.000 1.055 60 Y CA -0.766 57.061 58.100 -0.454 0.000 1.023 60 Y CB 2.047 40.347 38.460 -0.267 0.000 1.287 60 Y HN 0.686 nan 8.280 nan 0.000 0.447 61 G N 3.993 112.137 108.800 -1.094 0.000 2.336 61 G HA2 -0.239 3.757 3.960 0.060 0.000 0.194 61 G HA3 -0.239 3.757 3.960 0.060 0.000 0.194 61 G C 0.766 175.413 174.900 -0.421 0.000 0.999 61 G CA 0.104 44.666 45.100 -0.896 0.000 0.669 61 G HN 0.809 nan 8.290 nan 0.000 0.482 62 L N 0.713 121.660 121.223 -0.461 0.000 2.042 62 L HA -0.111 4.265 4.340 0.060 0.000 0.210 62 L C 2.799 179.558 176.870 -0.184 0.000 1.076 62 L CA 2.833 57.475 54.840 -0.330 0.000 0.749 62 L CB -0.293 41.587 42.059 -0.300 0.000 0.893 62 L HN 0.573 nan 8.230 nan 0.000 0.432 63 Q N -1.149 118.607 119.800 -0.073 0.000 2.135 63 Q HA -0.315 4.061 4.340 0.060 0.000 0.204 63 Q C 2.139 178.011 176.000 -0.213 0.000 0.981 63 Q CA 2.254 58.009 55.803 -0.080 0.000 0.856 63 Q CB -0.399 28.319 28.738 -0.033 0.000 0.902 63 Q HN 0.586 nan 8.270 nan 0.000 0.425 64 Y N 0.785 120.867 120.300 -0.363 0.000 2.081 64 Y HA -0.280 4.307 4.550 0.061 0.000 0.280 64 Y C 1.761 177.332 175.900 -0.549 0.000 1.163 64 Y CA 2.158 59.892 58.100 -0.610 0.000 1.135 64 Y CB -0.364 37.805 38.460 -0.486 0.000 0.970 64 Y HN 0.137 nan 8.280 nan 0.000 0.498 65 I N -0.115 120.205 120.570 -0.416 0.000 2.179 65 I HA -0.350 3.856 4.170 0.060 0.000 0.242 65 I C 2.427 178.373 176.117 -0.285 0.000 1.088 65 I CA 1.467 62.574 61.300 -0.322 0.000 1.357 65 I CB -0.592 37.334 38.000 -0.122 0.000 1.051 65 I HN 0.262 nan 8.210 nan 0.000 0.409 66 L N 0.396 121.479 121.223 -0.234 0.000 2.013 66 L HA -0.268 4.108 4.340 0.060 0.000 0.212 66 L C 2.385 179.217 176.870 -0.064 0.000 1.073 66 L CA 1.539 56.301 54.840 -0.130 0.000 0.753 66 L CB -0.879 41.169 42.059 -0.018 0.000 0.890 66 L HN 0.377 nan 8.230 nan 0.000 0.432 67 N N -0.057 118.563 118.700 -0.134 0.000 2.135 67 N HA -0.174 4.602 4.740 0.060 0.000 0.186 67 N C 1.881 177.302 175.510 -0.149 0.000 1.027 67 N CA 1.157 54.168 53.050 -0.064 0.000 0.849 67 N CB -0.048 38.491 38.487 0.086 0.000 1.002 67 N HN 0.327 nan 8.380 nan 0.000 0.425 68 K N -0.307 119.819 120.400 -0.456 0.000 2.103 68 K HA -0.067 4.289 4.320 0.060 0.000 0.204 68 K C 1.050 177.223 176.600 -0.712 0.000 1.052 68 K CA 1.079 56.932 56.287 -0.723 0.000 0.945 68 K CB 0.179 31.769 32.500 -1.516 0.000 0.722 68 K HN 0.255 nan 8.250 nan 0.000 0.443 69 Y N -1.379 118.701 120.300 -0.368 0.000 2.589 69 Y HA 0.159 4.744 4.550 0.059 0.000 0.271 69 Y C 1.629 177.488 175.900 -0.069 0.000 1.107 69 Y CA -0.334 57.561 58.100 -0.342 0.000 1.273 69 Y CB 0.738 38.926 38.460 -0.454 0.000 1.266 69 Y HN -0.128 nan 8.280 nan 0.000 0.504 70 L N 0.191 121.456 121.223 0.070 0.000 2.575 70 L HA 0.143 4.518 4.340 0.060 0.000 0.228 70 L C 0.640 177.663 176.870 0.255 0.000 1.075 70 L CA 0.111 55.000 54.840 0.082 0.000 0.867 70 L CB 0.342 42.268 42.059 -0.222 0.000 1.097 70 L HN -0.052 nan 8.230 nan 0.000 0.485 71 K N 1.086 121.618 120.400 0.221 0.000 2.237 71 K HA 0.440 4.796 4.320 0.060 0.000 0.270 71 K C 0.562 177.150 176.600 -0.021 0.000 1.015 71 K CA 0.635 57.035 56.287 0.188 0.000 0.949 71 K CB 1.005 33.572 32.500 0.112 0.000 0.976 71 K HN 0.082 nan 8.250 nan 0.000 0.472 72 G N 2.333 111.001 108.800 -0.219 0.000 2.593 72 G HA2 -0.309 3.686 3.960 0.060 0.000 0.237 72 G HA3 -0.309 3.686 3.960 0.060 0.000 0.237 72 G C -0.976 173.446 174.900 -0.797 0.000 1.312 72 G CA 0.047 44.845 45.100 -0.504 0.000 0.896 72 G HN 0.800 nan 8.290 nan 0.000 0.574 73 K N 0.636 120.802 120.400 -0.390 0.000 2.228 73 K HA 0.437 4.792 4.320 0.060 0.000 0.284 73 K C 1.477 178.068 176.600 -0.015 0.000 1.088 73 K CA 0.313 56.536 56.287 -0.105 0.000 0.941 73 K CB 0.175 32.728 32.500 0.089 0.000 1.158 73 K HN 1.201 nan 8.250 nan 0.000 0.438 74 V N 1.311 121.237 119.914 0.021 0.000 3.660 74 V HA 0.195 4.350 4.120 0.060 0.000 0.276 74 V C 0.108 176.258 176.094 0.095 0.000 1.317 74 V CA -0.301 62.053 62.300 0.090 0.000 1.097 74 V CB 0.590 32.501 31.823 0.147 0.000 0.863 74 V HN 0.217 nan 8.190 nan 0.000 0.438 75 V N 2.266 122.250 119.914 0.116 0.000 2.448 75 V HA 0.731 4.887 4.120 0.060 0.000 0.295 75 V C 0.185 176.337 176.094 0.096 0.000 1.025 75 V CA 0.481 62.850 62.300 0.115 0.000 0.859 75 V CB 1.352 33.327 31.823 0.253 0.000 0.988 75 V HN 0.655 nan 8.190 nan 0.000 0.431 76 T N 0.845 115.432 114.554 0.054 0.000 2.864 76 T HA 0.509 4.894 4.350 0.060 0.000 0.289 76 T C 0.625 175.352 174.700 0.044 0.000 1.082 76 T CA -0.690 61.441 62.100 0.051 0.000 1.009 76 T CB 2.210 71.098 68.868 0.032 0.000 1.234 76 T HN 0.358 nan 8.240 nan 0.000 0.526 77 K N 0.419 120.846 120.400 0.045 0.000 2.097 77 K HA -0.048 4.308 4.320 0.060 0.000 0.206 77 K C 1.824 178.438 176.600 0.023 0.000 1.049 77 K CA 1.730 58.044 56.287 0.044 0.000 0.933 77 K CB -0.522 32.002 32.500 0.040 0.000 0.717 77 K HN 0.681 nan 8.250 nan 0.000 0.442 78 E N 0.254 120.458 120.200 0.007 0.000 2.106 78 E HA -0.072 4.314 4.350 0.060 0.000 0.192 78 E C 1.691 178.266 176.600 -0.043 0.000 0.984 78 E CA 1.218 57.610 56.400 -0.014 0.000 0.806 78 E CB 0.020 29.712 29.700 -0.014 0.000 0.750 78 E HN 0.268 nan 8.360 nan 0.000 0.458 79 K N 0.050 120.420 120.400 -0.049 0.000 2.155 79 K HA 0.026 4.381 4.320 0.060 0.000 0.203 79 K C 1.984 178.510 176.600 -0.125 0.000 1.052 79 K CA 0.718 56.943 56.287 -0.103 0.000 0.948 79 K CB -0.014 32.420 32.500 -0.110 0.000 0.728 79 K HN 0.130 nan 8.250 nan 0.000 0.448 80 I N 0.938 121.481 120.570 -0.046 0.000 2.252 80 I HA -0.260 3.946 4.170 0.060 0.000 0.245 80 I C 2.540 178.675 176.117 0.029 0.000 1.102 80 I CA 0.982 62.309 61.300 0.046 0.000 1.385 80 I CB -0.122 37.962 38.000 0.140 0.000 1.064 80 I HN 0.187 nan 8.210 nan 0.000 0.414 81 Q N 0.566 120.365 119.800 -0.002 0.000 2.046 81 Q HA -0.251 4.125 4.340 0.060 0.000 0.200 81 Q C 2.038 177.973 176.000 -0.108 0.000 0.975 81 Q CA 1.599 57.387 55.803 -0.025 0.000 0.836 81 Q CB -0.337 28.394 28.738 -0.012 0.000 0.896 81 Q HN 0.530 nan 8.270 nan 0.000 0.428 82 E N 0.123 120.242 120.200 -0.135 0.000 2.065 82 E HA -0.239 4.147 4.350 0.060 0.000 0.201 82 E C 1.831 178.245 176.600 -0.311 0.000 1.016 82 E CA 1.433 57.718 56.400 -0.191 0.000 0.818 82 E CB -0.035 29.556 29.700 -0.180 0.000 0.749 82 E HN 0.296 nan 8.360 nan 0.000 0.453 83 A N 1.328 123.909 122.820 -0.398 0.000 1.902 83 A HA -0.231 4.125 4.320 0.060 0.000 0.217 83 A C 2.138 179.244 177.584 -0.797 0.000 1.181 83 A CA 1.847 53.480 52.037 -0.675 0.000 0.623 83 A CB -0.574 18.069 19.000 -0.596 0.000 0.818 83 A HN 0.270 nan 8.150 nan 0.000 0.443 84 K N -0.456 119.548 120.400 -0.660 0.000 2.044 84 K HA -0.243 4.112 4.320 0.060 0.000 0.210 84 K C 1.460 177.960 176.600 -0.166 0.000 1.049 84 K CA 1.939 57.998 56.287 -0.379 0.000 0.927 84 K CB -0.291 32.203 32.500 -0.010 0.000 0.713 84 K HN 0.408 nan 8.250 nan 0.000 0.443 85 D N 0.232 120.536 120.400 -0.160 0.000 2.104 85 D HA -0.150 4.526 4.640 0.060 0.000 0.194 85 D C 2.032 178.262 176.300 -0.116 0.000 0.994 85 D CA 1.241 55.180 54.000 -0.102 0.000 0.830 85 D CB -0.340 40.399 40.800 -0.102 0.000 0.959 85 D HN 0.067 nan 8.370 nan 0.000 0.452 86 V N 0.381 120.153 119.914 -0.237 0.000 2.261 86 V HA -0.264 3.892 4.120 0.060 0.000 0.246 86 V C 2.209 178.230 176.094 -0.122 0.000 1.047 86 V CA 1.501 63.641 62.300 -0.268 0.000 1.015 86 V CB -0.880 30.646 31.823 -0.495 0.000 0.642 86 V HN 0.265 nan 8.190 nan 0.000 0.446 87 Y N 0.214 120.495 120.300 -0.033 0.000 2.274 87 Y HA -0.278 4.308 4.550 0.059 0.000 0.290 87 Y C 2.603 178.667 175.900 0.275 0.000 1.145 87 Y CA 1.511 59.726 58.100 0.193 0.000 1.203 87 Y CB -0.205 38.365 38.460 0.182 0.000 0.984 87 Y HN 0.170 nan 8.280 nan 0.000 0.533 88 K N 0.877 121.441 120.400 0.274 0.000 2.032 88 K HA -0.200 4.155 4.320 0.060 0.000 0.209 88 K C 1.650 178.353 176.600 0.171 0.000 1.048 88 K CA 1.929 58.339 56.287 0.204 0.000 0.927 88 K CB -0.173 32.397 32.500 0.117 0.000 0.712 88 K HN 0.150 nan 8.250 nan 0.000 0.441 89 E N -0.604 119.667 120.200 0.118 0.000 2.076 89 E HA -0.166 4.219 4.350 0.060 0.000 0.190 89 E C 2.152 178.810 176.600 0.097 0.000 0.979 89 E CA 1.013 57.461 56.400 0.080 0.000 0.807 89 E CB -0.542 29.178 29.700 0.033 0.000 0.761 89 E HN 0.568 nan 8.360 nan 0.000 0.454 90 H N -0.774 118.295 119.070 -0.003 0.000 2.353 90 H HA -0.065 4.527 4.556 0.060 0.000 0.300 90 H C 1.374 176.593 175.328 -0.182 0.000 1.090 90 H CA 1.222 57.199 56.048 -0.118 0.000 1.327 90 H CB 0.018 29.683 29.762 -0.162 0.000 1.383 90 H HN 0.109 nan 8.280 nan 0.000 0.508 91 F N 0.481 120.449 119.950 0.030 0.000 2.754 91 F HA 0.049 4.611 4.527 0.060 0.000 0.297 91 F C 0.946 176.739 175.800 -0.011 0.000 1.122 91 F CA -0.001 57.976 58.000 -0.039 0.000 1.400 91 F CB 0.440 39.462 39.000 0.037 0.000 1.117 91 F HN 0.055 nan 8.300 nan 0.000 0.587 92 Q N 1.007 120.905 119.800 0.163 0.000 2.481 92 Q HA -0.258 4.118 4.340 0.060 0.000 0.272 92 Q C -1.010 175.065 176.000 0.124 0.000 1.157 92 Q CA 1.312 57.181 55.803 0.110 0.000 0.935 92 Q CB -1.762 27.012 28.738 0.060 0.000 1.338 92 Q HN 0.498 nan 8.270 nan 0.000 0.494 93 D N -1.565 118.939 120.400 0.173 0.000 2.653 93 D HA 0.221 4.897 4.640 0.060 0.000 0.258 93 D C -0.659 175.727 176.300 0.143 0.000 1.252 93 D CA -0.520 53.559 54.000 0.131 0.000 0.777 93 D CB 0.849 41.711 40.800 0.104 0.000 1.339 93 D HN -0.196 nan 8.370 nan 0.000 0.422 94 D N 0.491 120.953 120.400 0.104 0.000 2.336 94 D HA 0.110 4.786 4.640 0.060 0.000 0.228 94 D C 0.084 176.459 176.300 0.126 0.000 1.120 94 D CA 0.188 54.265 54.000 0.128 0.000 0.839 94 D CB 0.370 41.233 40.800 0.106 0.000 0.932 94 D HN 0.074 nan 8.370 nan 0.000 0.509 95 V N 1.985 121.924 119.914 0.041 0.000 2.434 95 V HA 0.084 4.239 4.120 0.060 0.000 0.281 95 V C -0.123 176.035 176.094 0.108 0.000 1.005 95 V CA 0.206 62.489 62.300 -0.028 0.000 1.089 95 V CB -0.903 30.716 31.823 -0.341 0.000 0.978 95 V HN 0.061 nan 8.190 nan 0.000 0.474 96 F N 4.217 124.187 119.950 0.033 0.000 2.637 96 F HA 0.205 4.768 4.527 0.059 0.000 0.316 96 F C -0.511 175.234 175.800 -0.092 0.000 1.023 96 F CA -0.930 57.076 58.000 0.011 0.000 1.071 96 F CB 0.999 40.077 39.000 0.130 0.000 1.319 96 F HN 0.466 nan 8.300 nan 0.000 0.541 97 N N 5.256 123.281 118.700 -1.126 0.000 3.178 97 N HA 0.031 4.807 4.740 0.060 0.000 0.300 97 N C 1.051 175.844 175.510 -1.194 0.000 1.242 97 N CA 0.190 52.416 53.050 -1.373 0.000 1.192 97 N CB 0.321 37.610 38.487 -1.996 0.000 1.463 97 N HN 0.884 nan 8.380 nan 0.000 0.539 98 E N 1.636 121.269 120.200 -0.944 0.000 2.085 98 E HA -0.236 4.149 4.350 0.060 0.000 0.194 98 E C 1.267 177.733 176.600 -0.223 0.000 0.994 98 E CA 1.301 57.430 56.400 -0.452 0.000 0.801 98 E CB 0.308 29.972 29.700 -0.061 0.000 0.743 98 E HN 0.483 nan 8.360 nan 0.000 0.453 99 K N -0.433 119.829 120.400 -0.230 0.000 2.032 99 K HA -0.140 4.215 4.320 0.060 0.000 0.209 99 K C 2.211 178.744 176.600 -0.111 0.000 1.048 99 K CA 1.239 57.455 56.287 -0.119 0.000 0.927 99 K CB -0.408 32.032 32.500 -0.101 0.000 0.712 99 K HN 0.220 nan 8.250 nan 0.000 0.441 100 G N 0.341 108.943 108.800 -0.330 0.000 2.440 100 G HA2 -0.242 3.753 3.960 0.060 0.000 0.218 100 G HA3 -0.242 3.753 3.960 0.060 0.000 0.218 100 G C 1.089 175.942 174.900 -0.079 0.000 1.154 100 G CA 0.739 45.669 45.100 -0.282 0.000 0.767 100 G HN 0.377 nan 8.290 nan 0.000 0.552 101 W N 0.660 121.832 121.300 -0.213 0.000 2.436 101 W HA 0.104 4.799 4.660 0.059 0.000 0.284 101 W C 2.559 179.101 176.519 0.039 0.000 1.225 101 W CA 0.580 57.888 57.345 -0.060 0.000 1.271 101 W CB -0.091 29.257 29.460 -0.186 0.000 1.114 101 W HN 0.217 nan 8.180 nan 0.000 0.559 102 N N -0.873 117.962 118.700 0.224 0.000 2.166 102 N HA -0.267 4.509 4.740 0.060 0.000 0.186 102 N C 1.577 177.205 175.510 0.197 0.000 1.019 102 N CA 1.343 54.503 53.050 0.183 0.000 0.856 102 N CB -0.442 38.119 38.487 0.124 0.000 0.993 102 N HN 0.090 nan 8.380 nan 0.000 0.426 103 Y N 1.856 122.212 120.300 0.092 0.000 2.128 103 Y HA -0.183 4.403 4.550 0.059 0.000 0.284 103 Y C 1.925 177.924 175.900 0.166 0.000 1.154 103 Y CA 1.454 59.618 58.100 0.106 0.000 1.149 103 Y CB -0.316 38.202 38.460 0.096 0.000 0.976 103 Y HN 0.033 nan 8.280 nan 0.000 0.505 104 I N -0.575 120.111 120.570 0.193 0.000 2.163 104 I HA -0.323 3.883 4.170 0.060 0.000 0.243 104 I C 2.356 178.571 176.117 0.163 0.000 1.085 104 I CA 1.465 62.862 61.300 0.161 0.000 1.347 104 I CB -0.606 37.485 38.000 0.152 0.000 1.044 104 I HN 0.326 nan 8.210 nan 0.000 0.408 105 L N 0.970 122.296 121.223 0.172 0.000 1.994 105 L HA -0.221 4.154 4.340 0.060 0.000 0.208 105 L C 2.375 179.283 176.870 0.063 0.000 1.071 105 L CA 1.971 56.893 54.840 0.138 0.000 0.745 105 L CB -0.599 41.546 42.059 0.143 0.000 0.892 105 L HN 0.187 nan 8.230 nan 0.000 0.431 106 E N -0.894 119.317 120.200 0.018 0.000 2.072 106 E HA -0.234 4.152 4.350 0.060 0.000 0.190 106 E C 2.067 178.585 176.600 -0.137 0.000 0.982 106 E CA 1.251 57.627 56.400 -0.038 0.000 0.803 106 E CB 0.005 29.695 29.700 -0.017 0.000 0.755 106 E HN 0.335 nan 8.360 nan 0.000 0.453 107 K N -0.421 119.818 120.400 -0.268 0.000 2.242 107 K HA -0.005 4.351 4.320 0.060 0.000 0.200 107 K C 0.540 176.819 176.600 -0.535 0.000 1.050 107 K CA 0.784 56.781 56.287 -0.483 0.000 0.981 107 K CB 0.324 32.297 32.500 -0.879 0.000 0.795 107 K HN 0.061 nan 8.250 nan 0.000 0.477 108 Y N 0.263 120.461 120.300 -0.170 0.000 2.660 108 Y HA 0.208 4.794 4.550 0.060 0.000 0.254 108 Y C -0.444 175.432 175.900 -0.039 0.000 1.176 108 Y CA -0.506 57.534 58.100 -0.100 0.000 1.195 108 Y CB 0.559 38.986 38.460 -0.054 0.000 1.190 108 Y HN 0.103 nan 8.280 nan 0.000 0.535 109 D N 1.074 121.516 120.400 0.069 0.000 2.701 109 D HA -0.206 4.470 4.640 0.060 0.000 0.235 109 D C 1.302 177.755 176.300 0.256 0.000 1.155 109 D CA 1.504 55.566 54.000 0.103 0.000 0.649 109 D CB -1.088 39.726 40.800 0.024 0.000 1.050 109 D HN 0.735 nan 8.370 nan 0.000 0.425 110 G N -0.421 108.527 108.800 0.247 0.000 2.153 110 G HA2 -0.346 3.650 3.960 0.060 0.000 0.252 110 G HA3 -0.346 3.650 3.960 0.060 0.000 0.252 110 G C 0.099 175.163 174.900 0.274 0.000 0.994 110 G CA 0.483 45.734 45.100 0.252 0.000 0.698 110 G HN 0.704 nan 8.290 nan 0.000 0.521 111 H N -0.659 118.491 119.070 0.134 0.000 2.502 111 H HA 0.583 5.175 4.556 0.060 0.000 0.327 111 H C 0.992 176.347 175.328 0.044 0.000 1.099 111 H CA -0.644 55.465 56.048 0.103 0.000 1.323 111 H CB 0.891 30.700 29.762 0.079 0.000 1.450 111 H HN 0.218 nan 8.280 nan 0.000 0.502 112 L N 5.395 126.710 121.223 0.155 0.000 2.418 112 L HA 0.197 4.572 4.340 0.060 0.000 0.274 112 L C -1.848 174.984 176.870 -0.062 0.000 1.135 112 L CA -1.792 53.083 54.840 0.058 0.000 0.870 112 L CB 0.447 42.608 42.059 0.169 0.000 1.154 112 L HN 0.481 nan 8.230 nan 0.000 0.462 113 P HA 0.164 nan 4.420 nan 0.000 0.235 113 P C -0.675 176.515 177.300 -0.183 0.000 1.765 113 P CA 0.409 63.249 63.100 -0.432 0.000 1.034 113 P CB -0.169 31.095 31.700 -0.726 0.000 1.984 114 I N 0.965 121.540 120.570 0.009 0.000 2.647 114 I HA 0.365 4.571 4.170 0.060 0.000 0.295 114 I C 0.164 176.416 176.117 0.223 0.000 1.078 114 I CA -0.948 60.419 61.300 0.112 0.000 1.048 114 I CB 2.824 40.914 38.000 0.150 0.000 1.239 114 I HN 0.103 nan 8.210 nan 0.000 0.421 115 E N 6.212 126.520 120.200 0.180 0.000 2.199 115 E HA 0.633 5.019 4.350 0.060 0.000 0.265 115 E C -1.626 175.097 176.600 0.206 0.000 0.882 115 E CA -0.507 56.016 56.400 0.205 0.000 0.759 115 E CB 1.799 31.581 29.700 0.137 0.000 1.148 115 E HN 0.472 nan 8.360 nan 0.000 0.412 116 I N 4.027 124.746 120.570 0.249 0.000 2.433 116 I HA 0.383 4.589 4.170 0.060 0.000 0.292 116 I C -0.356 175.869 176.117 0.180 0.000 1.001 116 I CA -0.849 60.565 61.300 0.191 0.000 1.119 116 I CB 1.819 39.889 38.000 0.117 0.000 1.289 116 I HN 0.354 nan 8.210 nan 0.000 0.438 117 K N 4.777 125.278 120.400 0.168 0.000 2.259 117 K HA 0.903 5.259 4.320 0.060 0.000 0.252 117 K C -1.053 175.639 176.600 0.153 0.000 0.936 117 K CA -0.676 55.697 56.287 0.143 0.000 0.810 117 K CB 2.626 35.188 32.500 0.103 0.000 1.143 117 K HN 0.708 nan 8.250 nan 0.000 0.427 118 A N 1.409 124.296 122.820 0.112 0.000 2.574 118 A HA 0.396 4.752 4.320 0.060 0.000 0.297 118 A C -1.243 176.294 177.584 -0.080 0.000 1.062 118 A CA -0.706 51.340 52.037 0.016 0.000 0.686 118 A CB 1.486 20.537 19.000 0.085 0.000 1.285 118 A HN 0.471 nan 8.150 nan 0.000 0.403 119 V N 2.375 122.093 119.914 -0.327 0.000 2.740 119 V HA 0.311 4.466 4.120 0.060 0.000 0.303 119 V C -2.116 173.753 176.094 -0.375 0.000 1.054 119 V CA -1.217 60.861 62.300 -0.370 0.000 1.106 119 V CB 0.870 32.459 31.823 -0.390 0.000 0.957 119 V HN 0.774 nan 8.190 nan 0.000 0.486 120 P HA 0.035 nan 4.420 nan 0.000 0.264 120 P C -0.462 176.605 177.300 -0.389 0.000 1.183 120 P CA 0.242 62.886 63.100 -0.760 0.000 0.763 120 P CB 0.224 31.283 31.700 -1.068 0.000 0.807 121 E N 1.967 121.921 120.200 -0.410 0.000 2.452 121 E HA 0.117 4.503 4.350 0.060 0.000 0.261 121 E C 1.426 178.033 176.600 0.012 0.000 0.987 121 E CA 1.281 57.695 56.400 0.024 0.000 0.926 121 E CB 0.001 29.743 29.700 0.070 0.000 0.934 121 E HN 0.805 nan 8.360 nan 0.000 0.452 122 G N 2.992 111.869 108.800 0.128 0.000 2.258 122 G HA2 -0.287 3.709 3.960 0.060 0.000 0.233 122 G HA3 -0.287 3.709 3.960 0.060 0.000 0.233 122 G C 0.103 175.117 174.900 0.191 0.000 1.006 122 G CA -0.278 44.864 45.100 0.070 0.000 0.620 122 G HN 0.431 nan 8.290 nan 0.000 0.511 123 F N 1.198 121.162 119.950 0.024 0.000 2.607 123 F HA 0.415 4.978 4.527 0.060 0.000 0.374 123 F C 1.040 176.849 175.800 0.014 0.000 1.104 123 F CA -0.133 57.883 58.000 0.026 0.000 1.296 123 F CB 1.154 40.163 39.000 0.015 0.000 1.085 123 F HN -0.001 nan 8.300 nan 0.000 0.584 124 V N 6.701 126.624 119.914 0.015 0.000 2.311 124 V HA 0.350 4.506 4.120 0.060 0.000 0.275 124 V C 0.137 176.163 176.094 -0.114 0.000 1.022 124 V CA -0.471 61.822 62.300 -0.012 0.000 0.830 124 V CB 0.554 32.364 31.823 -0.022 0.000 1.012 124 V HN 0.431 nan 8.190 nan 0.000 0.452 125 I N 7.236 127.713 120.570 -0.154 0.000 2.545 125 I HA 0.457 4.663 4.170 0.060 0.000 0.292 125 I C -2.336 173.701 176.117 -0.133 0.000 1.040 125 I CA -2.297 58.773 61.300 -0.385 0.000 1.068 125 I CB 2.867 40.551 38.000 -0.528 0.000 1.251 125 I HN 0.355 nan 8.210 nan 0.000 0.424 126 P HA 0.097 nan 4.420 nan 0.000 0.269 126 P C -0.544 176.768 177.300 0.020 0.000 1.217 126 P CA -0.163 62.953 63.100 0.026 0.000 0.783 126 P CB 0.611 32.361 31.700 0.083 0.000 0.898 127 R N 0.361 120.888 120.500 0.046 0.000 2.694 127 R HA 0.360 4.736 4.340 0.060 0.000 0.268 127 R C 1.281 177.601 176.300 0.033 0.000 1.061 127 R CA 1.021 57.147 56.100 0.043 0.000 1.133 127 R CB -0.348 29.985 30.300 0.055 0.000 1.020 127 R HN 0.873 nan 8.270 nan 0.000 0.475 128 G N 1.198 110.012 108.800 0.024 0.000 2.132 128 G HA2 -0.274 3.722 3.960 0.060 0.000 0.234 128 G HA3 -0.274 3.722 3.960 0.060 0.000 0.234 128 G C -0.504 174.406 174.900 0.017 0.000 0.989 128 G CA -0.069 45.044 45.100 0.022 0.000 0.676 128 G HN 0.658 nan 8.290 nan 0.000 0.522 129 N N -1.025 117.684 118.700 0.015 0.000 2.361 129 N HA 0.528 5.304 4.740 0.060 0.000 0.302 129 N C -0.018 175.500 175.510 0.014 0.000 1.074 129 N CA -0.579 52.472 53.050 0.002 0.000 0.850 129 N CB 2.722 41.198 38.487 -0.019 0.000 1.228 129 N HN 0.198 nan 8.380 nan 0.000 0.491 130 V N 3.620 123.531 119.914 -0.004 0.000 2.540 130 V HA 0.025 4.181 4.120 0.060 0.000 0.297 130 V C 0.518 176.608 176.094 -0.006 0.000 1.024 130 V CA 0.765 63.080 62.300 0.025 0.000 1.105 130 V CB -0.259 31.543 31.823 -0.035 0.000 0.938 130 V HN 0.655 nan 8.190 nan 0.000 0.482 131 L N 6.887 128.125 121.223 0.024 0.000 2.500 131 L HA 0.416 4.792 4.340 0.060 0.000 0.219 131 L C 0.168 176.996 176.870 -0.070 0.000 1.057 131 L CA 0.227 55.025 54.840 -0.070 0.000 0.854 131 L CB 0.124 42.272 42.059 0.149 0.000 1.078 131 L HN 0.746 nan 8.230 nan 0.000 0.480 132 F N -1.473 118.498 119.950 0.034 0.000 2.668 132 F HA 0.665 5.227 4.527 0.059 0.000 0.309 132 F C -0.697 175.143 175.800 0.066 0.000 1.117 132 F CA -0.998 57.012 58.000 0.017 0.000 0.951 132 F CB 1.156 40.180 39.000 0.039 0.000 1.323 132 F HN -0.187 nan 8.300 nan 0.000 0.451 133 T N -0.286 114.397 114.554 0.215 0.000 2.907 133 T HA 0.850 5.235 4.350 0.060 0.000 0.292 133 T C -1.541 173.198 174.700 0.064 0.000 1.043 133 T CA -0.854 61.223 62.100 -0.038 0.000 1.003 133 T CB 1.692 70.420 68.868 -0.233 0.000 1.084 133 T HN 0.870 nan 8.240 nan 0.000 0.483 134 V N 2.172 122.035 119.914 -0.084 0.000 2.686 134 V HA 0.739 4.895 4.120 0.060 0.000 0.306 134 V C -0.705 175.369 176.094 -0.033 0.000 1.065 134 V CA -0.882 61.460 62.300 0.070 0.000 0.894 134 V CB 1.486 33.495 31.823 0.310 0.000 1.004 134 V HN 1.189 nan 8.190 nan 0.000 0.424 135 E N 2.364 122.600 120.200 0.060 0.000 2.390 135 E HA 0.468 4.854 4.350 0.060 0.000 0.277 135 E C -1.041 175.604 176.600 0.075 0.000 0.939 135 E CA -1.127 55.339 56.400 0.110 0.000 0.769 135 E CB 1.892 31.740 29.700 0.247 0.000 1.251 135 E HN 0.777 nan 8.360 nan 0.000 0.450 136 N N -0.218 118.500 118.700 0.029 0.000 2.508 136 N HA 0.096 4.872 4.740 0.060 0.000 0.264 136 N C 0.548 176.058 175.510 0.000 0.000 1.216 136 N CA -0.054 52.968 53.050 -0.047 0.000 0.943 136 N CB 1.207 39.612 38.487 -0.135 0.000 1.113 136 N HN 0.644 nan 8.380 nan 0.000 0.447 137 T N -3.714 110.821 114.554 -0.031 0.000 3.040 137 T HA 0.062 4.447 4.350 0.060 0.000 0.250 137 T C -0.112 174.607 174.700 0.031 0.000 1.058 137 T CA -0.035 62.073 62.100 0.013 0.000 0.988 137 T CB -0.027 68.847 68.868 0.009 0.000 0.993 137 T HN 0.607 nan 8.240 nan 0.000 0.519 138 D N 1.639 122.038 120.400 -0.002 0.000 2.629 138 D HA 0.317 4.992 4.640 0.060 0.000 0.250 138 D C -1.927 174.396 176.300 0.038 0.000 1.126 138 D CA -2.426 51.619 54.000 0.075 0.000 0.852 138 D CB 2.803 43.701 40.800 0.164 0.000 1.335 138 D HN -0.163 nan 8.370 nan 0.000 0.518 139 P HA -0.156 nan 4.420 nan 0.000 0.217 139 P C 0.858 178.205 177.300 0.078 0.000 1.148 139 P CA 0.903 64.033 63.100 0.050 0.000 0.828 139 P CB 0.651 32.373 31.700 0.037 0.000 0.783 140 E N -0.602 119.614 120.200 0.026 0.000 2.204 140 E HA -0.089 4.297 4.350 0.060 0.000 0.194 140 E C 1.225 177.821 176.600 -0.008 0.000 0.989 140 E CA 0.747 57.136 56.400 -0.018 0.000 0.824 140 E CB -0.716 28.727 29.700 -0.428 0.000 0.756 140 E HN 0.292 nan 8.360 nan 0.000 0.477 141 C N 2.026 121.204 119.300 -0.203 0.000 2.353 141 C HA 0.121 4.617 4.460 0.060 0.000 0.338 141 C C 1.855 176.375 174.990 -0.783 0.000 1.343 141 C CA -0.988 57.583 59.018 -0.745 0.000 1.760 141 C CB -2.426 24.931 27.740 -0.640 0.000 2.111 141 C HN 0.451 nan 8.230 nan 0.000 0.576 142 Y N 0.038 120.094 120.300 -0.407 0.000 2.207 142 Y HA -0.193 4.393 4.550 0.060 0.000 0.287 142 Y C 2.209 177.929 175.900 -0.300 0.000 1.156 142 Y CA 1.520 59.449 58.100 -0.284 0.000 1.182 142 Y CB -0.930 37.427 38.460 -0.172 0.000 0.979 142 Y HN 0.627 nan 8.280 nan 0.000 0.521 143 W N 0.560 121.273 121.300 -0.979 0.000 2.699 143 W HA 0.041 4.737 4.660 0.059 0.000 0.249 143 W C 1.426 177.851 176.519 -0.156 0.000 1.280 143 W CA 0.203 57.230 57.345 -0.531 0.000 1.345 143 W CB -0.893 28.204 29.460 -0.606 0.000 1.128 143 W HN 0.252 nan 8.180 nan 0.000 0.642 144 L N 1.454 122.150 121.223 -0.879 0.000 2.179 144 L HA -0.120 4.256 4.340 0.060 0.000 0.208 144 L C 2.486 179.283 176.870 -0.121 0.000 1.096 144 L CA 1.592 55.989 54.840 -0.737 0.000 0.779 144 L CB -0.618 40.722 42.059 -1.197 0.000 0.922 144 L HN -0.118 nan 8.230 nan 0.000 0.443 145 T N 0.350 114.854 114.554 -0.084 0.000 2.624 145 T HA -0.233 4.153 4.350 0.060 0.000 0.268 145 T C 1.390 176.259 174.700 0.281 0.000 1.041 145 T CA 2.131 64.295 62.100 0.107 0.000 1.159 145 T CB -0.243 68.688 68.868 0.106 0.000 0.863 145 T HN 0.311 nan 8.240 nan 0.000 0.434 146 N N -0.248 118.652 118.700 0.333 0.000 2.353 146 N HA 0.074 4.850 4.740 0.060 0.000 0.185 146 N C 1.116 176.833 175.510 0.344 0.000 1.098 146 N CA -0.061 53.226 53.050 0.395 0.000 0.872 146 N CB -0.136 38.628 38.487 0.461 0.000 0.970 146 N HN 0.471 nan 8.380 nan 0.000 0.467 147 W N 1.868 123.302 121.300 0.224 0.000 2.358 147 W HA -0.075 4.621 4.660 0.060 0.000 0.303 147 W C 1.019 177.638 176.519 0.168 0.000 1.208 147 W CA 1.019 58.519 57.345 0.258 0.000 1.274 147 W CB -0.053 29.646 29.460 0.398 0.000 1.138 147 W HN 0.068 nan 8.180 nan 0.000 0.515 148 I N -1.031 119.759 120.570 0.367 0.000 3.810 148 I HA 0.084 4.289 4.170 0.060 0.000 0.322 148 I C 1.751 177.815 176.117 -0.089 0.000 1.288 148 I CA 0.522 61.932 61.300 0.183 0.000 1.143 148 I CB -0.595 37.500 38.000 0.158 0.000 1.012 148 I HN -0.044 nan 8.210 nan 0.000 0.423 149 E N 2.108 122.176 120.200 -0.221 0.000 2.058 149 E HA -0.210 4.175 4.350 0.060 0.000 0.194 149 E C 1.753 178.154 176.600 -0.333 0.000 0.997 149 E CA 2.488 58.478 56.400 -0.682 0.000 0.801 149 E CB -0.012 29.404 29.700 -0.472 0.000 0.746 149 E HN 0.568 nan 8.360 nan 0.000 0.450 150 T N 1.359 115.839 114.554 -0.123 0.000 2.684 150 T HA -0.196 4.190 4.350 0.060 0.000 0.267 150 T C 1.940 176.630 174.700 -0.016 0.000 1.036 150 T CA 1.451 63.532 62.100 -0.032 0.000 1.148 150 T CB -0.350 68.508 68.868 -0.017 0.000 0.863 150 T HN 0.218 nan 8.240 nan 0.000 0.436 151 I N 0.478 121.026 120.570 -0.037 0.000 2.226 151 I HA -0.087 4.119 4.170 0.060 0.000 0.245 151 I C 2.058 178.146 176.117 -0.048 0.000 1.100 151 I CA 1.313 62.581 61.300 -0.054 0.000 1.374 151 I CB -0.105 37.863 38.000 -0.053 0.000 1.057 151 I HN 0.193 nan 8.210 nan 0.000 0.413 152 L N -0.961 120.222 121.223 -0.066 0.000 2.109 152 L HA -0.126 4.250 4.340 0.060 0.000 0.207 152 L C 2.415 179.335 176.870 0.083 0.000 1.086 152 L CA 0.544 55.358 54.840 -0.043 0.000 0.760 152 L CB -0.450 41.603 42.059 -0.009 0.000 0.910 152 L HN 0.071 nan 8.230 nan 0.000 0.437 153 V N -0.351 119.646 119.914 0.138 0.000 2.594 153 V HA -0.282 3.874 4.120 0.060 0.000 0.253 153 V C 2.253 178.618 176.094 0.452 0.000 1.069 153 V CA 1.438 63.967 62.300 0.381 0.000 1.082 153 V CB -0.516 31.503 31.823 0.326 0.000 0.680 153 V HN 0.519 nan 8.190 nan 0.000 0.469 154 Q N 0.272 120.240 119.800 0.281 0.000 2.508 154 Q HA -0.158 4.218 4.340 0.060 0.000 0.214 154 Q C 2.272 178.247 176.000 -0.041 0.000 0.979 154 Q CA 1.357 57.273 55.803 0.189 0.000 0.911 154 Q CB -0.262 28.521 28.738 0.075 0.000 0.969 154 Q HN 0.843 nan 8.270 nan 0.000 0.504 155 S N 0.454 116.156 115.700 0.004 0.000 2.469 155 S HA -0.155 4.351 4.470 0.060 0.000 0.238 155 S C 1.568 176.173 174.600 0.007 0.000 0.998 155 S CA 0.506 58.643 58.200 -0.104 0.000 0.957 155 S CB -0.802 62.269 63.200 -0.214 0.000 0.764 155 S HN 0.715 nan 8.310 nan 0.000 0.514 156 W N 0.957 122.382 121.300 0.209 0.000 2.313 156 W HA -0.286 4.408 4.660 0.057 0.000 0.293 156 W C 1.744 178.377 176.519 0.189 0.000 1.216 156 W CA 0.996 58.509 57.345 0.280 0.000 1.223 156 W CB -0.997 28.635 29.460 0.287 0.000 1.138 156 W HN 0.420 nan 8.180 nan 0.000 0.535 157 Y N 3.457 123.148 120.300 -1.016 0.000 2.138 157 Y HA 0.008 4.594 4.550 0.060 0.000 0.286 157 Y C -0.190 175.437 175.900 -0.456 0.000 1.115 157 Y CA 1.568 58.924 58.100 -1.240 0.000 1.105 157 Y CB -1.887 35.680 38.460 -1.488 0.000 1.004 157 Y HN -0.281 nan 8.280 nan 0.000 0.494 158 P HA -0.216 nan 4.420 nan 0.000 0.216 158 P C 1.803 179.013 177.300 -0.151 0.000 1.150 158 P CA 2.143 65.043 63.100 -0.334 0.000 0.843 158 P CB -0.159 31.349 31.700 -0.321 0.000 0.787 159 I N -0.899 119.608 120.570 -0.105 0.000 2.142 159 I HA -0.237 3.969 4.170 0.060 0.000 0.240 159 I C 2.190 178.329 176.117 0.037 0.000 1.078 159 I CA 1.875 63.194 61.300 0.031 0.000 1.343 159 I CB -1.093 37.003 38.000 0.159 0.000 1.046 159 I HN -0.005 nan 8.210 nan 0.000 0.405 160 T N 0.266 114.839 114.554 0.032 0.000 2.777 160 T HA -0.110 4.276 4.350 0.060 0.000 0.266 160 T C 1.978 176.646 174.700 -0.052 0.000 1.040 160 T CA 1.203 63.329 62.100 0.043 0.000 1.141 160 T CB -0.257 68.744 68.868 0.222 0.000 0.868 160 T HN 0.098 nan 8.240 nan 0.000 0.444 161 V N 1.830 121.614 119.914 -0.217 0.000 2.295 161 V HA -0.160 3.996 4.120 0.060 0.000 0.246 161 V C 2.922 178.979 176.094 -0.061 0.000 1.049 161 V CA 1.692 63.869 62.300 -0.204 0.000 1.024 161 V CB -1.254 30.314 31.823 -0.424 0.000 0.648 161 V HN 0.522 nan 8.190 nan 0.000 0.447 162 A N -0.317 122.470 122.820 -0.055 0.000 1.933 162 A HA -0.218 4.138 4.320 0.060 0.000 0.218 162 A C 2.399 179.994 177.584 0.018 0.000 1.175 162 A CA 2.523 54.542 52.037 -0.030 0.000 0.628 162 A CB -0.918 18.054 19.000 -0.047 0.000 0.814 162 A HN 0.507 nan 8.150 nan 0.000 0.444 163 T N -0.036 114.549 114.554 0.051 0.000 2.701 163 T HA -0.138 4.248 4.350 0.060 0.000 0.263 163 T C 1.983 176.787 174.700 0.174 0.000 1.040 163 T CA 1.652 63.818 62.100 0.110 0.000 1.147 163 T CB -0.434 68.510 68.868 0.126 0.000 0.865 163 T HN 0.645 nan 8.240 nan 0.000 0.426 164 N N 0.702 119.506 118.700 0.174 0.000 2.166 164 N HA -0.086 4.689 4.740 0.060 0.000 0.186 164 N C 2.018 177.642 175.510 0.190 0.000 1.019 164 N CA 1.455 54.656 53.050 0.252 0.000 0.856 164 N CB -0.378 38.208 38.487 0.166 0.000 0.993 164 N HN 0.191 nan 8.380 nan 0.000 0.426 165 S N -0.083 115.718 115.700 0.167 0.000 2.356 165 S HA -0.133 4.372 4.470 0.060 0.000 0.223 165 S C 1.998 176.752 174.600 0.256 0.000 1.032 165 S CA 1.215 59.567 58.200 0.254 0.000 1.005 165 S CB -0.344 63.043 63.200 0.312 0.000 0.867 165 S HN 0.411 nan 8.310 nan 0.000 0.449 166 R N 0.549 121.122 120.500 0.122 0.000 2.081 166 R HA -0.069 4.307 4.340 0.060 0.000 0.235 166 R C 2.158 178.491 176.300 0.056 0.000 1.131 166 R CA 1.667 57.787 56.100 0.033 0.000 0.960 166 R CB -0.254 30.038 30.300 -0.014 0.000 0.856 166 R HN 0.335 nan 8.270 nan 0.000 0.436 167 E N 0.628 120.879 120.200 0.085 0.000 2.160 167 E HA -0.227 4.159 4.350 0.060 0.000 0.195 167 E C 1.950 178.576 176.600 0.043 0.000 0.991 167 E CA 1.323 57.749 56.400 0.043 0.000 0.810 167 E CB -0.058 29.654 29.700 0.020 0.000 0.742 167 E HN 0.558 nan 8.360 nan 0.000 0.466 168 Q N 0.044 119.901 119.800 0.096 0.000 2.187 168 Q HA -0.046 4.330 4.340 0.060 0.000 0.199 168 Q C 2.123 178.224 176.000 0.168 0.000 0.957 168 Q CA 0.754 56.609 55.803 0.087 0.000 0.857 168 Q CB 0.024 28.806 28.738 0.074 0.000 0.929 168 Q HN 0.089 nan 8.270 nan 0.000 0.453 169 K N 1.168 121.721 120.400 0.256 0.000 2.148 169 K HA -0.123 4.232 4.320 0.060 0.000 0.204 169 K C 1.721 178.363 176.600 0.069 0.000 1.050 169 K CA 0.936 57.351 56.287 0.213 0.000 0.942 169 K CB 0.215 32.627 32.500 -0.147 0.000 0.724 169 K HN 0.001 nan 8.250 nan 0.000 0.446 170 K N 0.378 120.801 120.400 0.037 0.000 2.057 170 K HA -0.118 4.238 4.320 0.060 0.000 0.207 170 K C 2.054 178.684 176.600 0.051 0.000 1.049 170 K CA 1.462 57.760 56.287 0.018 0.000 0.931 170 K CB -0.108 32.392 32.500 -0.000 0.000 0.714 170 K HN 0.168 nan 8.250 nan 0.000 0.440 171 I N 1.038 121.651 120.570 0.071 0.000 2.252 171 I HA -0.272 3.934 4.170 0.060 0.000 0.245 171 I C 2.168 178.403 176.117 0.196 0.000 1.102 171 I CA 1.056 62.432 61.300 0.127 0.000 1.385 171 I CB -0.184 37.841 38.000 0.042 0.000 1.064 171 I HN 0.078 nan 8.210 nan 0.000 0.414 172 L N 0.429 121.733 121.223 0.134 0.000 2.017 172 L HA -0.225 4.151 4.340 0.060 0.000 0.208 172 L C 2.870 179.834 176.870 0.156 0.000 1.073 172 L CA 1.453 56.392 54.840 0.164 0.000 0.745 172 L CB -0.806 41.373 42.059 0.199 0.000 0.894 172 L HN 0.250 nan 8.230 nan 0.000 0.432 173 A N 0.143 123.025 122.820 0.103 0.000 1.892 173 A HA -0.303 4.053 4.320 0.060 0.000 0.218 173 A C 2.403 180.007 177.584 0.033 0.000 1.188 173 A CA 2.286 54.353 52.037 0.049 0.000 0.631 173 A CB -0.593 18.411 19.000 0.007 0.000 0.822 173 A HN 0.369 nan 8.150 nan 0.000 0.447 174 K N -1.720 118.701 120.400 0.035 0.000 2.009 174 K HA -0.217 4.139 4.320 0.060 0.000 0.210 174 K C 1.874 178.397 176.600 -0.128 0.000 1.049 174 K CA 2.125 58.373 56.287 -0.065 0.000 0.929 174 K CB -0.370 32.070 32.500 -0.099 0.000 0.714 174 K HN 0.551 nan 8.250 nan 0.000 0.440 175 Y N 0.266 120.553 120.300 -0.022 0.000 2.337 175 Y HA -0.118 4.569 4.550 0.228 0.000 0.293 175 Y C 2.042 177.904 175.900 -0.062 0.000 1.123 175 Y CA 0.527 58.604 58.100 -0.039 0.000 1.201 175 Y CB -0.141 38.312 38.460 -0.011 0.000 1.011 175 Y HN 0.093 nan 8.280 nan 0.000 0.545 176 L N -0.287 121.006 121.223 0.116 0.000 1.994 176 L HA -0.205 4.171 4.340 0.060 0.000 0.208 176 L C 2.234 179.096 176.870 -0.014 0.000 1.071 176 L CA 1.504 56.374 54.840 0.049 0.000 0.745 176 L CB -1.077 41.024 42.059 0.070 0.000 0.892 176 L HN 0.248 nan 8.230 nan 0.000 0.431 177 L N -0.407 120.803 121.223 -0.022 0.000 2.012 177 L HA -0.236 4.140 4.340 0.060 0.000 0.210 177 L C 2.442 179.267 176.870 -0.075 0.000 1.073 177 L CA 1.847 56.661 54.840 -0.043 0.000 0.748 177 L CB -0.605 41.427 42.059 -0.044 0.000 0.891 177 L HN 0.391 nan 8.230 nan 0.000 0.431 178 E N -1.230 118.899 120.200 -0.117 0.000 2.051 178 E HA -0.227 4.159 4.350 0.060 0.000 0.192 178 E C 1.977 178.441 176.600 -0.227 0.000 0.991 178 E CA 1.948 58.257 56.400 -0.152 0.000 0.799 178 E CB -0.227 29.347 29.700 -0.210 0.000 0.748 178 E HN 0.721 nan 8.360 nan 0.000 0.449 179 T N -2.058 112.272 114.554 -0.373 0.000 3.043 179 T HA -0.007 4.379 4.350 0.060 0.000 0.263 179 T C 1.951 176.492 174.700 -0.265 0.000 1.094 179 T CA 1.120 62.765 62.100 -0.758 0.000 1.127 179 T CB 0.303 68.665 68.868 -0.842 0.000 0.905 179 T HN 0.093 nan 8.240 nan 0.000 0.490 180 S N -0.001 115.630 115.700 -0.116 0.000 2.613 180 S HA 0.488 4.994 4.470 0.060 0.000 0.235 180 S C 1.854 176.450 174.600 -0.005 0.000 1.073 180 S CA 0.895 59.079 58.200 -0.027 0.000 0.899 180 S CB -0.121 63.070 63.200 -0.014 0.000 0.818 180 S HN 1.251 nan 8.310 nan 0.000 0.484 181 G N 1.442 110.232 108.800 -0.018 0.000 2.176 181 G HA2 -0.163 3.832 3.960 0.060 0.000 0.232 181 G HA3 -0.163 3.832 3.960 0.060 0.000 0.232 181 G C -0.172 174.723 174.900 -0.008 0.000 0.986 181 G CA 0.272 45.368 45.100 -0.007 0.000 0.643 181 G HN 1.085 nan 8.290 nan 0.000 0.522 182 N N -2.271 116.424 118.700 -0.008 0.000 3.449 182 N HA 0.663 5.438 4.740 0.060 0.000 0.312 182 N C -0.208 175.302 175.510 -0.001 0.000 1.582 182 N CA -0.982 52.065 53.050 -0.005 0.000 0.850 182 N CB 0.155 38.641 38.487 -0.001 0.000 1.822 182 N HN 0.035 nan 8.380 nan 0.000 0.577 183 L N -0.026 121.198 121.223 0.002 0.000 3.122 183 L HA 0.422 4.797 4.340 0.060 0.000 0.274 183 L C -0.969 175.915 176.870 0.023 0.000 1.222 183 L CA -0.299 54.547 54.840 0.010 0.000 1.028 183 L CB -0.946 41.110 42.059 -0.005 0.000 1.386 183 L HN 0.541 nan 8.230 nan 0.000 0.578 184 D N 0.890 121.304 120.400 0.023 0.000 2.487 184 D HA 0.355 5.031 4.640 0.060 0.000 0.243 184 D C 1.490 177.824 176.300 0.058 0.000 1.154 184 D CA 1.300 55.320 54.000 0.032 0.000 0.876 184 D CB 0.664 41.476 40.800 0.019 0.000 1.161 184 D HN 0.346 nan 8.370 nan 0.000 0.478 185 G N 2.088 110.943 108.800 0.092 0.000 2.179 185 G HA2 -0.327 3.668 3.960 0.060 0.000 0.260 185 G HA3 -0.327 3.668 3.960 0.060 0.000 0.260 185 G C 1.014 176.032 174.900 0.197 0.000 0.977 185 G CA 0.316 45.512 45.100 0.159 0.000 0.641 185 G HN 0.542 nan 8.290 nan 0.000 0.533 186 L N 0.250 121.553 121.223 0.133 0.000 1.997 186 L HA -0.093 4.283 4.340 0.060 0.000 0.216 186 L C 2.445 179.426 176.870 0.185 0.000 1.074 186 L CA 2.610 57.531 54.840 0.136 0.000 0.763 186 L CB -0.296 41.787 42.059 0.040 0.000 0.890 186 L HN 0.519 nan 8.230 nan 0.000 0.434 187 E N -1.368 118.863 120.200 0.051 0.000 2.515 187 E HA -0.180 4.205 4.350 0.060 0.000 0.201 187 E C 0.280 176.828 176.600 -0.086 0.000 1.071 187 E CA 0.425 56.773 56.400 -0.088 0.000 0.880 187 E CB 0.104 29.642 29.700 -0.270 0.000 0.828 187 E HN 0.600 nan 8.360 nan 0.000 0.540 188 Y N -1.264 119.194 120.300 0.264 0.000 2.682 188 Y HA 0.186 4.769 4.550 0.055 0.000 0.251 188 Y C 1.386 177.401 175.900 0.191 0.000 1.172 188 Y CA -0.389 57.846 58.100 0.224 0.000 1.186 188 Y CB 0.784 39.327 38.460 0.139 0.000 1.216 188 Y HN -0.177 nan 8.280 nan 0.000 0.540 189 K N 0.344 120.938 120.400 0.324 0.000 2.379 189 K HA 0.258 4.613 4.320 0.060 0.000 0.194 189 K C -0.080 176.570 176.600 0.083 0.000 1.031 189 K CA 0.436 56.856 56.287 0.221 0.000 1.037 189 K CB 0.959 33.634 32.500 0.293 0.000 0.824 189 K HN 0.219 nan 8.250 nan 0.000 0.516 190 L N 1.369 122.443 121.223 -0.249 0.000 2.377 190 L HA 0.251 4.627 4.340 0.060 0.000 0.270 190 L C -1.326 175.378 176.870 -0.277 0.000 0.991 190 L CA -0.634 53.947 54.840 -0.431 0.000 0.851 190 L CB 1.300 42.792 42.059 -0.944 0.000 1.218 190 L HN 0.067 nan 8.230 nan 0.000 0.420 191 H N 2.767 121.693 119.070 -0.241 0.000 2.489 191 H HA 0.168 4.757 4.556 0.055 0.000 0.322 191 H C -0.462 174.715 175.328 -0.252 0.000 1.091 191 H CA -0.247 55.737 56.048 -0.106 0.000 1.291 191 H CB 1.360 31.149 29.762 0.045 0.000 1.436 191 H HN 0.453 nan 8.280 nan 0.000 0.480 192 D N 4.786 125.068 120.400 -0.197 0.000 2.338 192 D HA -0.049 4.627 4.640 0.060 0.000 0.255 192 D C -0.220 176.291 176.300 0.352 0.000 1.237 192 D CA 0.339 54.250 54.000 -0.148 0.000 0.883 192 D CB -0.061 40.598 40.800 -0.234 0.000 1.087 192 D HN 0.621 nan 8.370 nan 0.000 0.485 193 F N 1.441 121.394 119.950 0.004 0.000 2.654 193 F HA 0.224 4.796 4.527 0.076 0.000 0.303 193 F C 2.106 177.943 175.800 0.061 0.000 1.099 193 F CA -0.699 57.341 58.000 0.067 0.000 1.270 193 F CB 1.161 40.194 39.000 0.055 0.000 1.024 193 F HN 0.488 nan 8.300 nan 0.000 0.548 194 G N -0.667 108.256 108.800 0.204 0.000 3.026 194 G HA2 -0.202 3.794 3.960 0.060 0.000 0.208 194 G HA3 -0.202 3.794 3.960 0.060 0.000 0.208 194 G C 1.122 176.136 174.900 0.191 0.000 1.169 194 G CA 0.049 45.238 45.100 0.147 0.000 0.788 194 G HN 0.271 nan 8.290 nan 0.000 0.533 195 Y N 2.577 122.913 120.300 0.059 0.000 2.097 195 Y HA -0.203 4.382 4.550 0.058 0.000 0.282 195 Y C 2.804 178.721 175.900 0.029 0.000 1.152 195 Y CA 1.714 59.836 58.100 0.036 0.000 1.136 195 Y CB -0.201 38.274 38.460 0.026 0.000 0.975 195 Y HN 0.408 nan 8.280 nan 0.000 0.498 196 R N -0.847 119.758 120.500 0.176 0.000 2.193 196 R HA 0.066 4.442 4.340 0.060 0.000 0.213 196 R C 1.902 178.248 176.300 0.077 0.000 1.055 196 R CA 1.229 57.361 56.100 0.054 0.000 0.995 196 R CB -0.886 29.414 30.300 0.000 0.000 0.893 196 R HN 0.325 nan 8.270 nan 0.000 0.459 197 G N 1.230 110.093 108.800 0.106 0.000 3.141 197 G HA2 0.193 4.189 3.960 0.060 0.000 0.218 197 G HA3 0.193 4.189 3.960 0.060 0.000 0.218 197 G C 0.021 174.973 174.900 0.086 0.000 1.170 197 G CA -0.317 44.835 45.100 0.087 0.000 0.769 197 G HN 0.082 nan 8.290 nan 0.000 0.546 198 V N 0.634 120.608 119.914 0.099 0.000 2.966 198 V HA 0.276 4.432 4.120 0.060 0.000 0.317 198 V C 1.735 177.859 176.094 0.050 0.000 1.070 198 V CA 0.315 62.662 62.300 0.079 0.000 1.008 198 V CB 1.893 33.776 31.823 0.100 0.000 1.070 198 V HN 0.352 nan 8.190 nan 0.000 0.457 199 S N 1.424 117.130 115.700 0.011 0.000 2.453 199 S HA 0.040 4.546 4.470 0.060 0.000 0.231 199 S C 0.551 175.155 174.600 0.007 0.000 1.005 199 S CA 0.495 58.696 58.200 0.001 0.000 0.949 199 S CB -0.165 63.020 63.200 -0.025 0.000 0.774 199 S HN 1.138 nan 8.310 nan 0.000 0.510 200 S N -1.189 114.521 115.700 0.016 0.000 2.636 200 S HA 0.486 4.992 4.470 0.060 0.000 0.268 200 S C 0.092 174.737 174.600 0.075 0.000 1.159 200 S CA -0.710 57.511 58.200 0.035 0.000 0.815 200 S CB 1.185 64.394 63.200 0.015 0.000 1.130 200 S HN -0.055 nan 8.310 nan 0.000 0.471 201 Q N 0.900 120.754 119.800 0.090 0.000 2.050 201 Q HA -0.041 4.334 4.340 0.060 0.000 0.202 201 Q C 1.903 177.947 176.000 0.073 0.000 0.980 201 Q CA 2.434 58.315 55.803 0.129 0.000 0.840 201 Q CB -0.459 28.343 28.738 0.107 0.000 0.898 201 Q HN 0.839 nan 8.270 nan 0.000 0.424 202 E N -1.371 118.859 120.200 0.049 0.000 2.077 202 E HA -0.173 4.213 4.350 0.060 0.000 0.193 202 E C 1.641 178.223 176.600 -0.031 0.000 0.989 202 E CA 1.551 57.968 56.400 0.029 0.000 0.800 202 E CB 0.029 29.770 29.700 0.069 0.000 0.746 202 E HN 0.362 nan 8.360 nan 0.000 0.452 203 T N 0.570 115.095 114.554 -0.048 0.000 2.720 203 T HA -0.173 4.212 4.350 0.060 0.000 0.268 203 T C 1.791 176.476 174.700 -0.025 0.000 1.037 203 T CA 1.285 63.322 62.100 -0.105 0.000 1.144 203 T CB -0.308 68.449 68.868 -0.186 0.000 0.864 203 T HN 0.345 nan 8.240 nan 0.000 0.444 204 A N 1.334 124.140 122.820 -0.024 0.000 1.892 204 A HA 0.015 4.371 4.320 0.060 0.000 0.218 204 A C 2.612 180.091 177.584 -0.174 0.000 1.188 204 A CA 2.103 54.078 52.037 -0.104 0.000 0.631 204 A CB -1.426 17.477 19.000 -0.162 0.000 0.822 204 A HN 0.523 nan 8.150 nan 0.000 0.447 205 G N -0.173 108.537 108.800 -0.151 0.000 2.421 205 G HA2 -0.167 3.829 3.960 0.060 0.000 0.216 205 G HA3 -0.167 3.829 3.960 0.060 0.000 0.216 205 G C 1.545 176.342 174.900 -0.172 0.000 1.171 205 G CA 1.128 46.132 45.100 -0.160 0.000 0.775 205 G HN 0.484 nan 8.290 nan 0.000 0.543 206 I N 1.242 121.693 120.570 -0.197 0.000 2.179 206 I HA -0.079 4.127 4.170 0.060 0.000 0.242 206 I C 3.073 179.150 176.117 -0.066 0.000 1.088 206 I CA 1.144 62.303 61.300 -0.235 0.000 1.357 206 I CB -0.468 37.387 38.000 -0.242 0.000 1.051 206 I HN 0.245 nan 8.210 nan 0.000 0.409 207 G N 0.293 109.128 108.800 0.058 0.000 2.402 207 G HA2 -0.173 3.822 3.960 0.060 0.000 0.216 207 G HA3 -0.173 3.822 3.960 0.060 0.000 0.216 207 G C 1.848 176.724 174.900 -0.041 0.000 1.162 207 G CA 0.723 45.825 45.100 0.003 0.000 0.777 207 G HN 0.480 nan 8.290 nan 0.000 0.539 208 A N 1.248 124.035 122.820 -0.055 0.000 2.015 208 A HA 0.010 4.366 4.320 0.060 0.000 0.219 208 A C 2.708 180.268 177.584 -0.041 0.000 1.163 208 A CA 2.349 54.353 52.037 -0.056 0.000 0.646 208 A CB -0.619 18.301 19.000 -0.133 0.000 0.806 208 A HN 0.701 nan 8.150 nan 0.000 0.448 209 S N 0.279 115.936 115.700 -0.071 0.000 2.368 209 S HA 0.014 4.520 4.470 0.060 0.000 0.224 209 S C 2.099 176.677 174.600 -0.037 0.000 1.029 209 S CA 1.324 59.471 58.200 -0.088 0.000 0.988 209 S CB -0.670 62.500 63.200 -0.050 0.000 0.838 209 S HN 0.869 nan 8.310 nan 0.000 0.462 210 A N 1.636 124.469 122.820 0.023 0.000 1.902 210 A HA -0.099 4.257 4.320 0.060 0.000 0.217 210 A C 2.112 179.643 177.584 -0.087 0.000 1.181 210 A CA 1.874 53.864 52.037 -0.078 0.000 0.623 210 A CB -1.396 17.597 19.000 -0.012 0.000 0.818 210 A HN 0.789 nan 8.150 nan 0.000 0.443 211 H N 0.011 119.028 119.070 -0.088 0.000 2.387 211 H HA 0.029 4.618 4.556 0.055 0.000 0.299 211 H C 1.540 176.881 175.328 0.022 0.000 1.090 211 H CA 1.762 57.797 56.048 -0.022 0.000 1.332 211 H CB -0.304 29.436 29.762 -0.037 0.000 1.386 211 H HN 0.359 nan 8.280 nan 0.000 0.516 212 L N -0.218 120.975 121.223 -0.050 0.000 2.549 212 L HA -0.084 4.292 4.340 0.060 0.000 0.229 212 L C 2.122 178.998 176.870 0.011 0.000 1.158 212 L CA 0.177 55.002 54.840 -0.025 0.000 0.842 212 L CB -0.115 41.965 42.059 0.035 0.000 0.952 212 L HN 0.220 nan 8.230 nan 0.000 0.452 213 V N 0.242 120.063 119.914 -0.155 0.000 2.594 213 V HA -0.219 3.936 4.120 0.060 0.000 0.253 213 V C 1.841 177.693 176.094 -0.403 0.000 1.069 213 V CA 1.633 63.642 62.300 -0.486 0.000 1.082 213 V CB -0.411 31.040 31.823 -0.621 0.000 0.680 213 V HN 0.605 nan 8.190 nan 0.000 0.469 214 N N -2.023 116.467 118.700 -0.351 0.000 2.460 214 N HA 0.189 4.965 4.740 0.060 0.000 0.193 214 N C 0.123 175.193 175.510 -0.733 0.000 1.080 214 N CA 0.360 53.116 53.050 -0.490 0.000 0.869 214 N CB 0.795 39.035 38.487 -0.411 0.000 1.201 214 N HN 0.397 nan 8.380 nan 0.000 0.457 215 F N 0.232 119.906 119.950 -0.461 0.000 2.664 215 F HA 0.433 4.994 4.527 0.056 0.000 0.329 215 F C 1.183 176.755 175.800 -0.381 0.000 1.090 215 F CA -0.789 56.948 58.000 -0.438 0.000 0.978 215 F CB 1.905 40.613 39.000 -0.486 0.000 1.378 215 F HN -0.430 nan 8.300 nan 0.000 0.495 216 K N -0.193 120.076 120.400 -0.219 0.000 2.374 216 K HA 0.294 4.650 4.320 0.060 0.000 0.202 216 K C 0.179 176.766 176.600 -0.022 0.000 1.040 216 K CA -0.114 56.046 56.287 -0.211 0.000 1.085 216 K CB 1.095 33.318 32.500 -0.461 0.000 0.873 216 K HN 0.689 nan 8.250 nan 0.000 0.539 217 G N 0.395 109.176 108.800 -0.031 0.000 2.368 217 G HA2 0.390 4.386 3.960 0.060 0.000 0.320 217 G HA3 0.390 4.386 3.960 0.060 0.000 0.320 217 G C -1.091 173.516 174.900 -0.488 0.000 1.158 217 G CA -0.136 44.969 45.100 0.008 0.000 0.912 217 G HN -0.082 nan 8.290 nan 0.000 0.456 218 T N 0.806 115.078 114.554 -0.471 0.000 3.041 218 T HA 0.346 4.731 4.350 0.060 0.000 0.321 218 T C -0.632 174.093 174.700 0.042 0.000 1.184 218 T CA -0.484 61.442 62.100 -0.289 0.000 1.050 218 T CB 1.927 70.752 68.868 -0.071 0.000 1.159 218 T HN 0.268 nan 8.240 nan 0.000 0.469 219 D N 1.629 122.143 120.400 0.190 0.000 2.379 219 D HA 0.208 4.884 4.640 0.060 0.000 0.208 219 D C 0.343 176.734 176.300 0.153 0.000 1.065 219 D CA 0.407 54.542 54.000 0.226 0.000 0.848 219 D CB 0.560 41.494 40.800 0.223 0.000 0.949 219 D HN 0.489 nan 8.370 nan 0.000 0.509 220 T N 0.805 115.388 114.554 0.048 0.000 2.863 220 T HA 0.111 4.497 4.350 0.060 0.000 0.299 220 T C 1.636 176.212 174.700 -0.207 0.000 0.973 220 T CA -0.227 61.777 62.100 -0.161 0.000 0.994 220 T CB 1.306 70.016 68.868 -0.263 0.000 0.961 220 T HN -0.183 nan 8.240 nan 0.000 0.552 221 V N 2.518 122.374 119.914 -0.096 0.000 2.515 221 V HA -0.167 3.989 4.120 0.060 0.000 0.250 221 V C 2.766 178.801 176.094 -0.098 0.000 1.058 221 V CA 1.840 64.123 62.300 -0.029 0.000 1.064 221 V CB -1.057 30.828 31.823 0.103 0.000 0.675 221 V HN 0.933 nan 8.190 nan 0.000 0.461 222 A N 1.092 123.784 122.820 -0.212 0.000 1.948 222 A HA -0.183 4.173 4.320 0.060 0.000 0.220 222 A C 2.417 179.914 177.584 -0.144 0.000 1.177 222 A CA 2.082 54.022 52.037 -0.162 0.000 0.636 222 A CB -1.225 17.623 19.000 -0.254 0.000 0.815 222 A HN 0.551 nan 8.150 nan 0.000 0.449 223 G N -0.538 108.148 108.800 -0.189 0.000 2.448 223 G HA2 -0.089 3.906 3.960 0.060 0.000 0.219 223 G HA3 -0.089 3.906 3.960 0.060 0.000 0.219 223 G C 1.281 176.087 174.900 -0.155 0.000 1.127 223 G CA 1.022 46.025 45.100 -0.162 0.000 0.766 223 G HN 0.356 nan 8.290 nan 0.000 0.552 224 L N 1.132 122.273 121.223 -0.137 0.000 2.056 224 L HA 0.067 4.443 4.340 0.060 0.000 0.207 224 L C 3.202 180.011 176.870 -0.101 0.000 1.078 224 L CA 1.711 56.468 54.840 -0.139 0.000 0.749 224 L CB -1.566 40.420 42.059 -0.122 0.000 0.901 224 L HN 0.319 nan 8.230 nan 0.000 0.433 225 A N -0.527 122.256 122.820 -0.061 0.000 1.929 225 A HA -0.155 4.201 4.320 0.060 0.000 0.216 225 A C 2.409 179.999 177.584 0.010 0.000 1.176 225 A CA 1.228 53.247 52.037 -0.030 0.000 0.628 225 A CB -0.632 18.360 19.000 -0.012 0.000 0.816 225 A HN 0.369 nan 8.150 nan 0.000 0.444 226 L N -0.335 120.912 121.223 0.040 0.000 1.989 226 L HA -0.181 4.195 4.340 0.060 0.000 0.211 226 L C 2.384 179.383 176.870 0.215 0.000 1.071 226 L CA 1.809 56.757 54.840 0.179 0.000 0.749 226 L CB -0.261 41.831 42.059 0.055 0.000 0.890 226 L HN 0.428 nan 8.230 nan 0.000 0.431 227 I N -0.218 120.367 120.570 0.025 0.000 2.127 227 I HA -0.346 3.860 4.170 0.060 0.000 0.241 227 I C 2.522 178.664 176.117 0.043 0.000 1.075 227 I CA 1.634 62.910 61.300 -0.040 0.000 1.334 227 I CB -0.302 37.398 38.000 -0.500 0.000 1.040 227 I HN 0.239 nan 8.210 nan 0.000 0.405 228 K N 0.420 120.804 120.400 -0.026 0.000 2.147 228 K HA -0.224 4.132 4.320 0.060 0.000 0.205 228 K C 2.161 178.734 176.600 -0.045 0.000 1.049 228 K CA 1.208 57.481 56.287 -0.023 0.000 0.936 228 K CB -0.115 32.358 32.500 -0.045 0.000 0.722 228 K HN 0.239 nan 8.250 nan 0.000 0.446 229 K N -0.190 120.157 120.400 -0.090 0.000 2.137 229 K HA -0.076 4.280 4.320 0.060 0.000 0.202 229 K C 1.151 177.497 176.600 -0.424 0.000 1.052 229 K CA 1.129 57.242 56.287 -0.290 0.000 0.961 229 K CB 0.226 32.470 32.500 -0.426 0.000 0.741 229 K HN 0.146 nan 8.250 nan 0.000 0.452 230 Y N -2.102 118.172 120.300 -0.044 0.000 2.462 230 Y HA 0.113 4.699 4.550 0.059 0.000 0.253 230 Y C 0.856 176.510 175.900 -0.410 0.000 1.095 230 Y CA -0.044 57.925 58.100 -0.218 0.000 1.283 230 Y CB 0.658 38.982 38.460 -0.226 0.000 1.138 230 Y HN 0.013 nan 8.280 nan 0.000 0.522 231 Y N -1.037 119.382 120.300 0.199 0.000 2.921 231 Y HA 0.519 5.106 4.550 0.062 0.000 0.246 231 Y C 1.240 177.239 175.900 0.166 0.000 1.030 231 Y CA 0.108 58.344 58.100 0.227 0.000 1.338 231 Y CB 0.308 38.980 38.460 0.354 0.000 1.493 231 Y HN -0.149 nan 8.280 nan 0.000 0.452 232 G N 1.011 109.973 108.800 0.270 0.000 2.721 232 G HA2 0.116 4.112 3.960 0.060 0.000 0.686 232 G HA3 0.116 4.112 3.960 0.060 0.000 0.686 232 G C -0.505 174.513 174.900 0.196 0.000 1.236 232 G CA -0.374 44.821 45.100 0.158 0.000 0.786 232 G HN 0.510 nan 8.290 nan 0.000 0.616 233 T N -0.876 113.755 114.554 0.128 0.000 2.907 233 T HA 0.703 5.089 4.350 0.060 0.000 0.292 233 T C 1.179 175.935 174.700 0.094 0.000 1.043 233 T CA -0.305 61.878 62.100 0.139 0.000 1.003 233 T CB 2.286 71.239 68.868 0.141 0.000 1.084 233 T HN 0.657 nan 8.240 nan 0.000 0.483 234 K N 0.528 120.984 120.400 0.093 0.000 2.057 234 K HA -0.047 4.309 4.320 0.060 0.000 0.207 234 K C -0.098 176.544 176.600 0.071 0.000 1.049 234 K CA 1.382 57.712 56.287 0.072 0.000 0.931 234 K CB -0.309 32.231 32.500 0.067 0.000 0.714 234 K HN 0.687 nan 8.250 nan 0.000 0.440 235 D N 0.830 121.282 120.400 0.087 0.000 2.399 235 D HA -0.015 4.661 4.640 0.060 0.000 0.241 235 D C -1.735 174.607 176.300 0.070 0.000 1.133 235 D CA -1.067 52.992 54.000 0.099 0.000 0.890 235 D CB 0.526 41.415 40.800 0.148 0.000 1.201 235 D HN -0.138 nan 8.370 nan 0.000 0.432 236 P HA -0.141 nan 4.420 nan 0.000 0.216 236 P C -0.071 177.220 177.300 -0.014 0.000 1.154 236 P CA 1.178 64.297 63.100 0.031 0.000 0.865 236 P CB 0.099 31.826 31.700 0.045 0.000 0.789 237 V N -6.784 113.101 119.914 -0.050 0.000 2.925 237 V HA 0.491 4.647 4.120 0.060 0.000 0.311 237 V C -2.238 173.743 176.094 -0.188 0.000 1.104 237 V CA -2.038 60.161 62.300 -0.168 0.000 0.954 237 V CB 1.851 33.497 31.823 -0.295 0.000 1.022 237 V HN -0.221 nan 8.190 nan 0.000 0.427 238 P HA 0.272 nan 4.420 nan 0.000 0.240 238 P C 0.573 177.799 177.300 -0.123 0.000 1.190 238 P CA 0.920 63.970 63.100 -0.084 0.000 0.781 238 P CB 0.509 32.119 31.700 -0.150 0.000 0.931 239 G N -1.107 107.481 108.800 -0.354 0.000 2.659 239 G HA2 0.608 4.603 3.960 0.060 0.000 0.296 239 G HA3 0.608 4.603 3.960 0.060 0.000 0.296 239 G C -2.122 172.502 174.900 -0.460 0.000 1.369 239 G CA -0.402 44.551 45.100 -0.244 0.000 0.937 239 G HN -0.125 nan 8.290 nan 0.000 0.485 240 Y N -0.495 119.886 120.300 0.135 0.000 2.562 240 Y HA 0.784 5.369 4.550 0.058 0.000 0.345 240 Y C 0.368 176.411 175.900 0.239 0.000 1.045 240 Y CA -0.810 57.401 58.100 0.184 0.000 1.028 240 Y CB 2.730 41.339 38.460 0.247 0.000 1.297 240 Y HN 0.702 nan 8.280 nan 0.000 0.463 241 S N 0.608 116.512 115.700 0.340 0.000 2.697 241 S HA 0.888 5.394 4.470 0.060 0.000 0.289 241 S C -1.472 173.207 174.600 0.132 0.000 1.149 241 S CA -0.534 57.840 58.200 0.290 0.000 0.850 241 S CB 1.291 64.632 63.200 0.236 0.000 1.151 241 S HN 0.824 nan 8.310 nan 0.000 0.491 242 V N 0.014 119.941 119.914 0.021 0.000 3.074 242 V HA 0.809 4.965 4.120 0.060 0.000 0.314 242 V C -2.915 173.064 176.094 -0.192 0.000 1.117 242 V CA -2.524 59.724 62.300 -0.086 0.000 1.014 242 V CB 0.499 32.253 31.823 -0.115 0.000 1.057 242 V HN 0.717 nan 8.190 nan 0.000 0.438 243 P HA 0.524 nan 4.420 nan 0.000 0.264 243 P C -0.551 176.481 177.300 -0.447 0.000 1.193 243 P CA 0.567 63.310 63.100 -0.596 0.000 0.763 243 P CB 0.570 31.448 31.700 -1.370 0.000 0.810 244 A N 2.330 124.945 122.820 -0.341 0.000 2.572 244 A HA 0.763 5.119 4.320 0.060 0.000 0.295 244 A C -0.837 176.651 177.584 -0.159 0.000 1.072 244 A CA -0.581 51.312 52.037 -0.239 0.000 0.691 244 A CB 1.567 20.425 19.000 -0.237 0.000 1.291 244 A HN 0.526 nan 8.150 nan 0.000 0.404 245 A N 0.421 123.177 122.820 -0.107 0.000 2.286 245 A HA 0.716 5.072 4.320 0.060 0.000 0.286 245 A C 0.085 177.613 177.584 -0.094 0.000 1.097 245 A CA -0.182 51.832 52.037 -0.038 0.000 0.821 245 A CB 0.592 19.610 19.000 0.029 0.000 1.076 245 A HN 0.896 nan 8.150 nan 0.000 0.490 246 E N -1.297 118.873 120.200 -0.050 0.000 2.299 246 E HA 0.415 4.801 4.350 0.060 0.000 0.260 246 E C 0.051 176.610 176.600 -0.068 0.000 0.944 246 E CA -0.616 55.739 56.400 -0.075 0.000 0.815 246 E CB 1.109 30.805 29.700 -0.006 0.000 1.252 246 E HN 0.778 nan 8.360 nan 0.000 0.418 247 H N -0.296 118.784 119.070 0.017 0.000 2.389 247 H HA -0.130 4.461 4.556 0.058 0.000 0.299 247 H C 2.174 177.526 175.328 0.041 0.000 1.081 247 H CA 1.950 58.005 56.048 0.012 0.000 1.345 247 H CB 0.224 29.970 29.762 -0.027 0.000 1.393 247 H HN 0.462 nan 8.280 nan 0.000 0.520 248 S N -0.564 115.230 115.700 0.156 0.000 2.383 248 S HA -0.192 4.314 4.470 0.060 0.000 0.229 248 S C 2.076 176.768 174.600 0.153 0.000 1.030 248 S CA 1.800 60.073 58.200 0.121 0.000 1.002 248 S CB -0.546 62.701 63.200 0.078 0.000 0.829 248 S HN 0.329 nan 8.310 nan 0.000 0.467 249 T N 1.660 116.315 114.554 0.167 0.000 3.023 249 T HA 0.234 4.620 4.350 0.060 0.000 0.266 249 T C 1.503 176.427 174.700 0.373 0.000 1.093 249 T CA 0.836 63.083 62.100 0.244 0.000 1.129 249 T CB -0.153 68.829 68.868 0.191 0.000 0.899 249 T HN 0.349 nan 8.240 nan 0.000 0.491 250 I N 1.559 122.297 120.570 0.279 0.000 2.499 250 I HA -0.006 4.200 4.170 0.060 0.000 0.243 250 I C 2.893 179.223 176.117 0.355 0.000 1.085 250 I CA 1.390 62.851 61.300 0.269 0.000 1.422 250 I CB -1.859 36.244 38.000 0.171 0.000 1.165 250 I HN 0.304 nan 8.210 nan 0.000 0.440 251 T N 0.225 114.935 114.554 0.261 0.000 2.881 251 T HA -0.022 4.364 4.350 0.060 0.000 0.270 251 T C 1.947 176.799 174.700 0.254 0.000 1.068 251 T CA 1.036 63.295 62.100 0.265 0.000 1.131 251 T CB -0.512 68.454 68.868 0.165 0.000 0.871 251 T HN 0.258 nan 8.240 nan 0.000 0.479 252 A N 0.394 123.345 122.820 0.217 0.000 2.125 252 A HA 0.038 4.394 4.320 0.060 0.000 0.219 252 A C 1.823 179.404 177.584 -0.005 0.000 1.156 252 A CA 0.875 52.952 52.037 0.067 0.000 0.671 252 A CB -1.179 17.806 19.000 -0.025 0.000 0.794 252 A HN 0.758 nan 8.150 nan 0.000 0.459 253 W N -0.686 120.629 121.300 0.026 0.000 2.678 253 W HA 0.375 5.071 4.660 0.061 0.000 0.256 253 W C 1.306 177.842 176.519 0.029 0.000 1.280 253 W CA 1.206 58.549 57.345 -0.004 0.000 1.345 253 W CB -0.240 29.227 29.460 0.012 0.000 1.118 253 W HN 0.630 nan 8.180 nan 0.000 0.629 254 G N 0.639 109.595 108.800 0.260 0.000 2.719 254 G HA2 -0.256 3.739 3.960 0.060 0.000 0.686 254 G HA3 -0.256 3.739 3.960 0.060 0.000 0.686 254 G C 0.655 175.649 174.900 0.157 0.000 1.201 254 G CA -0.325 44.892 45.100 0.195 0.000 0.768 254 G HN 0.293 nan 8.290 nan 0.000 0.629 255 K N -0.095 120.293 120.400 -0.020 0.000 2.209 255 K HA -0.063 4.293 4.320 0.060 0.000 0.204 255 K C 1.068 177.449 176.600 -0.365 0.000 1.048 255 K CA 1.832 57.869 56.287 -0.416 0.000 0.940 255 K CB 0.126 32.236 32.500 -0.650 0.000 0.729 255 K HN 0.373 nan 8.250 nan 0.000 0.451 256 D N 0.612 120.892 120.400 -0.200 0.000 2.347 256 D HA -0.031 4.645 4.640 0.060 0.000 0.213 256 D C 0.312 176.352 176.300 -0.434 0.000 0.985 256 D CA 0.840 54.654 54.000 -0.310 0.000 0.879 256 D CB 0.100 40.704 40.800 -0.326 0.000 0.919 256 D HN 0.479 nan 8.370 nan 0.000 0.526 257 H N -0.257 118.773 119.070 -0.067 0.000 2.467 257 H HA 0.172 4.764 4.556 0.059 0.000 0.275 257 H C 1.310 176.549 175.328 -0.147 0.000 1.131 257 H CA -0.202 55.822 56.048 -0.041 0.000 0.989 257 H CB 0.607 30.437 29.762 0.114 0.000 1.696 257 H HN 0.039 nan 8.280 nan 0.000 0.574 258 E N 1.866 121.957 120.200 -0.181 0.000 2.118 258 E HA -0.232 4.154 4.350 0.060 0.000 0.195 258 E C 1.918 178.056 176.600 -0.772 0.000 0.992 258 E CA 1.554 57.695 56.400 -0.433 0.000 0.804 258 E CB 0.262 29.715 29.700 -0.413 0.000 0.741 258 E HN 0.635 nan 8.360 nan 0.000 0.458 259 K N 0.200 120.270 120.400 -0.550 0.000 2.097 259 K HA -0.158 4.198 4.320 0.060 0.000 0.205 259 K C 1.618 178.025 176.600 -0.322 0.000 1.050 259 K CA 1.720 57.735 56.287 -0.453 0.000 0.938 259 K CB -0.062 32.276 32.500 -0.270 0.000 0.718 259 K HN 0.037 nan 8.250 nan 0.000 0.442 260 D N 1.351 121.584 120.400 -0.279 0.000 2.144 260 D HA -0.115 4.561 4.640 0.060 0.000 0.199 260 D C 2.055 177.856 176.300 -0.832 0.000 0.984 260 D CA 1.526 55.340 54.000 -0.309 0.000 0.834 260 D CB -0.074 40.703 40.800 -0.038 0.000 0.955 260 D HN 0.447 nan 8.370 nan 0.000 0.465 261 A N 1.127 123.254 122.820 -1.155 0.000 1.858 261 A HA -0.168 4.188 4.320 0.060 0.000 0.216 261 A C 2.019 179.357 177.584 -0.410 0.000 1.190 261 A CA 0.922 52.072 52.037 -1.479 0.000 0.617 261 A CB -0.823 17.473 19.000 -1.174 0.000 0.827 261 A HN 0.049 nan 8.150 nan 0.000 0.443 262 F N 0.122 119.828 119.950 -0.406 0.000 2.043 262 F HA -0.177 4.387 4.527 0.062 0.000 0.297 262 F C 2.412 178.173 175.800 -0.066 0.000 1.121 262 F CA 1.370 59.236 58.000 -0.223 0.000 1.199 262 F CB -1.274 37.349 39.000 -0.628 0.000 0.968 262 F HN 0.505 nan 8.300 nan 0.000 0.478 263 E N -0.887 119.355 120.200 0.070 0.000 2.097 263 E HA -0.288 4.098 4.350 0.060 0.000 0.196 263 E C 2.424 179.063 176.600 0.065 0.000 1.000 263 E CA 1.486 57.924 56.400 0.063 0.000 0.804 263 E CB -0.455 29.255 29.700 0.016 0.000 0.740 263 E HN 0.473 nan 8.360 nan 0.000 0.454 264 H N 0.308 119.324 119.070 -0.089 0.000 2.353 264 H HA -0.100 4.491 4.556 0.059 0.000 0.300 264 H C 2.158 177.510 175.328 0.040 0.000 1.090 264 H CA 1.738 57.772 56.048 -0.023 0.000 1.327 264 H CB 0.018 29.754 29.762 -0.044 0.000 1.383 264 H HN 0.266 nan 8.280 nan 0.000 0.508 265 I N 0.819 121.472 120.570 0.137 0.000 2.233 265 I HA -0.219 3.986 4.170 0.060 0.000 0.243 265 I C 2.855 179.076 176.117 0.174 0.000 1.093 265 I CA 1.057 62.474 61.300 0.194 0.000 1.380 265 I CB -0.171 38.005 38.000 0.293 0.000 1.067 265 I HN 0.143 nan 8.210 nan 0.000 0.413 266 V N -2.127 117.880 119.914 0.154 0.000 2.490 266 V HA -0.218 3.938 4.120 0.060 0.000 0.250 266 V C 2.205 178.320 176.094 0.035 0.000 1.061 266 V CA 2.267 64.633 62.300 0.110 0.000 1.064 266 V CB -1.520 30.369 31.823 0.109 0.000 0.670 266 V HN 0.362 nan 8.190 nan 0.000 0.461 267 T N -0.376 114.163 114.554 -0.025 0.000 2.812 267 T HA -0.104 4.282 4.350 0.060 0.000 0.264 267 T C 2.020 176.605 174.700 -0.192 0.000 1.042 267 T CA 1.525 63.572 62.100 -0.087 0.000 1.140 267 T CB -0.315 68.504 68.868 -0.082 0.000 0.870 267 T HN 0.469 nan 8.240 nan 0.000 0.445 268 Q N 0.284 119.873 119.800 -0.352 0.000 2.181 268 Q HA -0.002 4.374 4.340 0.060 0.000 0.205 268 Q C 0.231 175.782 176.000 -0.748 0.000 0.980 268 Q CA 1.124 56.547 55.803 -0.634 0.000 0.862 268 Q CB -0.207 27.977 28.738 -0.924 0.000 0.905 268 Q HN 0.590 nan 8.270 nan 0.000 0.429 269 F N 0.101 120.022 119.950 -0.048 0.000 2.530 269 F HA 0.183 4.747 4.527 0.062 0.000 0.318 269 F C 1.135 176.909 175.800 -0.043 0.000 1.356 269 F CA -0.427 57.550 58.000 -0.038 0.000 1.135 269 F CB 0.562 39.541 39.000 -0.033 0.000 1.315 269 F HN -0.098 nan 8.300 nan 0.000 0.549 270 S N -1.934 113.795 115.700 0.049 0.000 2.470 270 S HA -0.052 4.454 4.470 0.060 0.000 0.225 270 S C 1.515 176.129 174.600 0.023 0.000 1.006 270 S CA 0.833 59.045 58.200 0.020 0.000 0.934 270 S CB 0.017 63.210 63.200 -0.012 0.000 0.778 270 S HN 0.287 nan 8.310 nan 0.000 0.517 271 S N 0.627 116.351 115.700 0.040 0.000 2.512 271 S HA 0.384 4.890 4.470 0.060 0.000 0.216 271 S C 0.426 175.044 174.600 0.030 0.000 1.006 271 S CA 0.042 58.258 58.200 0.028 0.000 0.915 271 S CB 0.696 63.911 63.200 0.025 0.000 0.824 271 S HN 0.613 nan 8.310 nan 0.000 0.497 272 V N -0.704 119.242 119.914 0.053 0.000 2.960 272 V HA 0.675 4.830 4.120 0.060 0.000 0.315 272 V C -3.234 172.851 176.094 -0.016 0.000 1.087 272 V CA -3.245 59.067 62.300 0.020 0.000 0.982 272 V CB 0.895 32.740 31.823 0.037 0.000 1.039 272 V HN -0.214 nan 8.190 nan 0.000 0.437 273 P HA 0.215 nan 4.420 nan 0.000 0.264 273 P C -0.756 176.468 177.300 -0.127 0.000 1.183 273 P CA 0.418 63.458 63.100 -0.099 0.000 0.763 273 P CB 0.764 32.393 31.700 -0.117 0.000 0.807 274 V N 2.810 122.638 119.914 -0.144 0.000 2.686 274 V HA 0.518 4.673 4.120 0.060 0.000 0.306 274 V C -0.729 175.245 176.094 -0.201 0.000 1.065 274 V CA -0.507 61.688 62.300 -0.176 0.000 0.894 274 V CB 2.181 33.955 31.823 -0.083 0.000 1.004 274 V HN 0.544 nan 8.190 nan 0.000 0.424 275 S N 5.461 121.035 115.700 -0.210 0.000 2.451 275 S HA 0.812 5.317 4.470 0.060 0.000 0.301 275 S C -1.106 173.387 174.600 -0.178 0.000 1.116 275 S CA -0.451 57.625 58.200 -0.206 0.000 1.093 275 S CB 1.423 64.509 63.200 -0.190 0.000 1.017 275 S HN 0.841 nan 8.310 nan 0.000 0.482 276 V N 5.375 125.176 119.914 -0.188 0.000 2.447 276 V HA 0.398 4.554 4.120 0.060 0.000 0.292 276 V C 0.095 176.126 176.094 -0.105 0.000 1.021 276 V CA -0.943 61.284 62.300 -0.121 0.000 0.850 276 V CB 1.481 33.250 31.823 -0.091 0.000 1.005 276 V HN 0.778 nan 8.190 nan 0.000 0.426 277 V N 4.934 124.793 119.914 -0.090 0.000 2.540 277 V HA 0.156 4.312 4.120 0.060 0.000 0.297 277 V C 1.061 177.181 176.094 0.045 0.000 1.024 277 V CA 1.095 63.330 62.300 -0.109 0.000 1.105 277 V CB 1.606 33.226 31.823 -0.339 0.000 0.938 277 V HN 1.041 nan 8.190 nan 0.000 0.482 278 S N 3.596 119.354 115.700 0.098 0.000 2.730 278 S HA 0.153 4.659 4.470 0.060 0.000 0.244 278 S C 0.615 175.330 174.600 0.192 0.000 1.022 278 S CA 0.078 58.450 58.200 0.286 0.000 1.014 278 S CB 0.044 63.433 63.200 0.316 0.000 0.963 278 S HN 0.999 nan 8.310 nan 0.000 0.540 279 D N 0.597 121.065 120.400 0.114 0.000 2.501 279 D HA 0.224 4.900 4.640 0.060 0.000 0.226 279 D C 0.770 177.091 176.300 0.035 0.000 1.198 279 D CA -0.055 53.977 54.000 0.054 0.000 0.830 279 D CB -0.032 40.787 40.800 0.032 0.000 1.014 279 D HN -0.010 nan 8.370 nan 0.000 0.496 280 S N -0.196 115.494 115.700 -0.018 0.000 2.374 280 S HA -0.147 4.358 4.470 0.060 0.000 0.227 280 S C 0.807 175.019 174.600 -0.647 0.000 1.037 280 S CA 1.352 59.332 58.200 -0.368 0.000 1.024 280 S CB -0.203 62.617 63.200 -0.634 0.000 0.861 280 S HN 0.545 nan 8.310 nan 0.000 0.456 281 Y N -0.904 119.413 120.300 0.029 0.000 2.784 281 Y HA 0.416 5.002 4.550 0.061 0.000 0.267 281 Y C 0.198 176.096 175.900 -0.002 0.000 1.117 281 Y CA -0.493 57.607 58.100 0.000 0.000 1.231 281 Y CB 0.819 39.267 38.460 -0.019 0.000 1.441 281 Y HN 0.038 nan 8.280 nan 0.000 0.469 282 D N 0.158 120.640 120.400 0.137 0.000 2.354 282 D HA 0.109 4.785 4.640 0.060 0.000 0.230 282 D C 0.079 176.379 176.300 0.001 0.000 1.361 282 D CA -0.129 53.910 54.000 0.065 0.000 0.992 282 D CB 1.463 42.326 40.800 0.106 0.000 1.409 282 D HN 0.184 nan 8.370 nan 0.000 0.573 283 I N 3.930 124.400 120.570 -0.166 0.000 2.286 283 I HA -0.171 4.035 4.170 0.060 0.000 0.248 283 I C 1.157 177.165 176.117 -0.181 0.000 1.115 283 I CA 1.617 62.778 61.300 -0.231 0.000 1.392 283 I CB -0.178 37.560 38.000 -0.437 0.000 1.065 283 I HN 0.432 nan 8.210 nan 0.000 0.418 284 Y N -0.237 120.125 120.300 0.103 0.000 2.263 284 Y HA -0.143 4.438 4.550 0.053 0.000 0.292 284 Y C 2.499 178.459 175.900 0.099 0.000 1.130 284 Y CA 1.321 59.478 58.100 0.095 0.000 1.179 284 Y CB -0.857 37.647 38.460 0.072 0.000 0.998 284 Y HN 0.300 nan 8.280 nan 0.000 0.532 285 N N 0.829 119.648 118.700 0.199 0.000 2.058 285 N HA -0.211 4.565 4.740 0.060 0.000 0.191 285 N C 1.948 177.526 175.510 0.113 0.000 1.037 285 N CA 1.636 54.764 53.050 0.130 0.000 0.848 285 N CB -0.435 38.104 38.487 0.086 0.000 1.021 285 N HN 0.267 nan 8.380 nan 0.000 0.422 286 A N -0.263 122.622 122.820 0.109 0.000 1.948 286 A HA -0.178 4.178 4.320 0.060 0.000 0.220 286 A C 2.615 180.319 177.584 0.200 0.000 1.177 286 A CA 1.670 53.780 52.037 0.122 0.000 0.636 286 A CB -1.178 17.952 19.000 0.216 0.000 0.815 286 A HN 0.606 nan 8.150 nan 0.000 0.449 287 C N -1.661 117.808 119.300 0.282 0.000 2.500 287 C HA 0.030 4.525 4.460 0.060 0.000 0.279 287 C C 2.680 177.870 174.990 0.332 0.000 1.288 287 C CA 1.087 60.336 59.018 0.386 0.000 1.710 287 C CB -0.892 27.023 27.740 0.291 0.000 2.052 287 C HN 0.792 nan 8.230 nan 0.000 0.488 288 E N 0.575 120.918 120.200 0.238 0.000 2.051 288 E HA -0.121 4.265 4.350 0.060 0.000 0.189 288 E C 2.144 178.830 176.600 0.144 0.000 0.979 288 E CA 0.982 57.494 56.400 0.186 0.000 0.803 288 E CB 0.083 29.874 29.700 0.152 0.000 0.761 288 E HN 0.506 nan 8.360 nan 0.000 0.451 289 K N -0.215 120.255 120.400 0.117 0.000 2.168 289 K HA 0.041 4.397 4.320 0.060 0.000 0.201 289 K C 2.046 178.681 176.600 0.059 0.000 1.049 289 K CA 0.263 56.592 56.287 0.070 0.000 0.974 289 K CB 0.287 32.809 32.500 0.037 0.000 0.792 289 K HN 0.132 nan 8.250 nan 0.000 0.463 290 I N -0.292 120.300 120.570 0.038 0.000 2.260 290 I HA -0.151 4.054 4.170 0.060 0.000 0.237 290 I C 2.065 178.215 176.117 0.055 0.000 1.075 290 I CA 1.362 62.634 61.300 -0.046 0.000 1.376 290 I CB -1.422 36.458 38.000 -0.200 0.000 1.107 290 I HN 0.261 nan 8.210 nan 0.000 0.420 291 W N 1.088 122.520 121.300 0.220 0.000 2.409 291 W HA -0.012 4.685 4.660 0.061 0.000 0.299 291 W C 2.538 179.223 176.519 0.276 0.000 1.203 291 W CA 0.714 58.191 57.345 0.220 0.000 1.298 291 W CB -0.572 28.996 29.460 0.180 0.000 1.127 291 W HN 0.165 nan 8.180 nan 0.000 0.528 292 G N -0.422 108.636 108.800 0.431 0.000 2.551 292 G HA2 -0.043 3.952 3.960 0.060 0.000 0.216 292 G HA3 -0.043 3.952 3.960 0.060 0.000 0.216 292 G C 1.163 176.066 174.900 0.005 0.000 1.137 292 G CA 0.783 45.990 45.100 0.178 0.000 0.798 292 G HN 0.259 nan 8.290 nan 0.000 0.536 293 E N -0.363 119.886 120.200 0.082 0.000 3.249 293 E HA 0.033 4.418 4.350 0.060 0.000 0.184 293 E C 1.537 178.193 176.600 0.095 0.000 1.163 293 E CA -0.086 56.344 56.400 0.051 0.000 1.353 293 E CB 0.244 29.966 29.700 0.037 0.000 1.466 293 E HN -0.013 nan 8.360 nan 0.000 0.502 294 D N 1.271 121.726 120.400 0.092 0.000 2.104 294 D HA -0.117 4.559 4.640 0.060 0.000 0.194 294 D C 1.607 178.017 176.300 0.184 0.000 0.994 294 D CA 1.260 55.325 54.000 0.108 0.000 0.830 294 D CB 0.129 40.954 40.800 0.041 0.000 0.959 294 D HN 0.103 nan 8.370 nan 0.000 0.452 295 L N 0.063 121.369 121.223 0.138 0.000 2.857 295 L HA 0.275 4.651 4.340 0.060 0.000 0.249 295 L C 1.990 178.895 176.870 0.058 0.000 1.172 295 L CA -0.222 54.642 54.840 0.040 0.000 0.980 295 L CB 0.329 42.462 42.059 0.124 0.000 1.299 295 L HN -0.105 nan 8.230 nan 0.000 0.535 296 R N 0.785 121.386 120.500 0.170 0.000 2.117 296 R HA -0.208 4.168 4.340 0.060 0.000 0.243 296 R C 2.379 178.747 176.300 0.114 0.000 1.143 296 R CA 1.953 58.164 56.100 0.186 0.000 0.968 296 R CB -0.180 30.144 30.300 0.039 0.000 0.863 296 R HN 0.576 nan 8.270 nan 0.000 0.444 297 H N -0.424 118.691 119.070 0.075 0.000 2.457 297 H HA -0.084 4.509 4.556 0.060 0.000 0.294 297 H C 1.743 177.085 175.328 0.023 0.000 1.064 297 H CA 1.048 57.114 56.048 0.031 0.000 1.330 297 H CB -0.324 29.451 29.762 0.022 0.000 1.395 297 H HN 0.306 nan 8.280 nan 0.000 0.541 298 L N 0.088 121.131 121.223 -0.300 0.000 2.446 298 L HA 0.012 4.388 4.340 0.060 0.000 0.219 298 L C 1.910 178.726 176.870 -0.091 0.000 1.116 298 L CA -0.082 54.659 54.840 -0.165 0.000 0.844 298 L CB 0.052 42.002 42.059 -0.182 0.000 0.970 298 L HN 0.139 nan 8.230 nan 0.000 0.457 299 I N -0.276 120.255 120.570 -0.064 0.000 2.556 299 I HA -0.078 4.128 4.170 0.060 0.000 0.251 299 I C 2.548 178.447 176.117 -0.364 0.000 1.105 299 I CA 1.150 62.392 61.300 -0.096 0.000 1.436 299 I CB -0.867 37.176 38.000 0.072 0.000 1.139 299 I HN 0.102 nan 8.210 nan 0.000 0.438 300 V N -0.279 119.400 119.914 -0.392 0.000 2.913 300 V HA -0.067 4.089 4.120 0.060 0.000 0.260 300 V C 2.121 177.854 176.094 -0.602 0.000 1.098 300 V CA 1.616 63.398 62.300 -0.864 0.000 1.121 300 V CB -1.304 30.341 31.823 -0.298 0.000 0.714 300 V HN 0.463 nan 8.190 nan 0.000 0.487 301 S N -0.566 114.954 115.700 -0.300 0.000 2.558 301 S HA 0.213 4.719 4.470 0.060 0.000 0.217 301 S C 1.007 175.531 174.600 -0.125 0.000 0.975 301 S CA -0.366 57.742 58.200 -0.154 0.000 0.912 301 S CB -0.376 62.784 63.200 -0.067 0.000 0.776 301 S HN 0.679 nan 8.310 nan 0.000 0.526 302 R N 2.070 122.467 120.500 -0.173 0.000 2.543 302 R HA 0.351 4.727 4.340 0.060 0.000 0.277 302 R C 0.411 176.720 176.300 0.015 0.000 1.074 302 R CA -0.088 55.974 56.100 -0.063 0.000 1.076 302 R CB 0.534 30.805 30.300 -0.048 0.000 0.993 302 R HN 0.250 nan 8.270 nan 0.000 0.459 303 S N 0.629 116.339 115.700 0.017 0.000 2.573 303 S HA -0.044 4.462 4.470 0.060 0.000 0.277 303 S C 1.153 175.780 174.600 0.044 0.000 1.346 303 S CA -0.271 57.947 58.200 0.030 0.000 1.034 303 S CB 0.914 64.119 63.200 0.009 0.000 0.879 303 S HN 0.610 nan 8.310 nan 0.000 0.528 304 T N 3.092 117.668 114.554 0.038 0.000 2.915 304 T HA -0.139 4.247 4.350 0.060 0.000 0.269 304 T C 1.762 176.450 174.700 -0.021 0.000 1.071 304 T CA 1.745 63.853 62.100 0.012 0.000 1.132 304 T CB -0.229 68.643 68.868 0.006 0.000 0.878 304 T HN 0.857 nan 8.240 nan 0.000 0.479 305 Q N 0.530 120.317 119.800 -0.022 0.000 2.451 305 Q HA 0.329 4.705 4.340 0.060 0.000 0.206 305 Q C 0.816 176.786 176.000 -0.049 0.000 0.947 305 Q CA 0.432 56.209 55.803 -0.042 0.000 0.937 305 Q CB 0.242 28.958 28.738 -0.036 0.000 1.025 305 Q HN 0.334 nan 8.270 nan 0.000 0.511 306 A N 2.205 125.003 122.820 -0.035 0.000 3.355 306 A HA 0.396 4.752 4.320 0.060 0.000 0.290 306 A C -2.650 174.906 177.584 -0.047 0.000 0.973 306 A CA -1.368 50.644 52.037 -0.041 0.000 0.933 306 A CB 0.521 19.509 19.000 -0.020 0.000 1.138 306 A HN 0.184 nan 8.150 nan 0.000 0.490 307 P HA 0.220 nan 4.420 nan 0.000 0.272 307 P C -0.090 177.121 177.300 -0.148 0.000 1.230 307 P CA -0.167 62.879 63.100 -0.090 0.000 0.788 307 P CB 1.011 32.634 31.700 -0.128 0.000 0.949 308 L N 2.867 123.968 121.223 -0.203 0.000 2.367 308 L HA 0.308 4.683 4.340 0.060 0.000 0.275 308 L C -0.345 176.303 176.870 -0.370 0.000 1.129 308 L CA 0.068 54.705 54.840 -0.339 0.000 0.839 308 L CB -0.298 41.450 42.059 -0.519 0.000 1.133 308 L HN 0.189 nan 8.230 nan 0.000 0.453 309 I N 6.746 127.103 120.570 -0.356 0.000 2.390 309 I HA 0.322 4.528 4.170 0.060 0.000 0.283 309 I C -0.311 175.593 176.117 -0.356 0.000 1.016 309 I CA -0.370 60.738 61.300 -0.320 0.000 1.151 309 I CB 0.996 38.855 38.000 -0.235 0.000 1.293 309 I HN 0.521 nan 8.210 nan 0.000 0.458 310 I N 5.935 126.268 120.570 -0.396 0.000 2.496 310 I HA 0.215 4.421 4.170 0.060 0.000 0.285 310 I C 0.659 176.651 176.117 -0.208 0.000 1.080 310 I CA -0.051 61.041 61.300 -0.346 0.000 1.404 310 I CB 0.493 38.285 38.000 -0.347 0.000 1.403 310 I HN 0.538 nan 8.210 nan 0.000 0.539 311 R N 8.507 128.922 120.500 -0.143 0.000 2.287 311 R HA 0.377 4.753 4.340 0.060 0.000 0.316 311 R C -2.512 173.760 176.300 -0.047 0.000 1.050 311 R CA -1.730 54.316 56.100 -0.090 0.000 0.983 311 R CB 1.032 31.283 30.300 -0.082 0.000 1.140 311 R HN 0.301 nan 8.270 nan 0.000 0.528 312 P HA 0.072 nan 4.420 nan 0.000 0.269 312 P C -0.647 176.664 177.300 0.018 0.000 1.215 312 P CA 0.150 63.236 63.100 -0.022 0.000 0.780 312 P CB 0.991 32.669 31.700 -0.036 0.000 0.898 313 D N -0.937 119.490 120.400 0.044 0.000 2.615 313 D HA 0.136 4.812 4.640 0.060 0.000 0.274 313 D C -0.684 175.663 176.300 0.079 0.000 1.512 313 D CA -0.020 54.035 54.000 0.091 0.000 0.803 313 D CB 0.295 41.194 40.800 0.166 0.000 1.182 313 D HN 0.383 nan 8.370 nan 0.000 0.473 314 S N -1.948 113.780 115.700 0.047 0.000 2.615 314 S HA 0.728 5.234 4.470 0.060 0.000 0.268 314 S C 0.288 174.914 174.600 0.043 0.000 1.146 314 S CA -0.427 57.797 58.200 0.039 0.000 0.818 314 S CB 1.206 64.419 63.200 0.022 0.000 1.111 314 S HN 0.696 nan 8.310 nan 0.000 0.465 315 G N 1.236 110.068 108.800 0.054 0.000 2.796 315 G HA2 -0.089 3.907 3.960 0.060 0.000 0.571 315 G HA3 -0.089 3.907 3.960 0.060 0.000 0.571 315 G C -0.507 174.436 174.900 0.073 0.000 1.370 315 G CA -0.220 44.927 45.100 0.079 0.000 0.856 315 G HN 1.359 nan 8.290 nan 0.000 0.538 316 N N 1.187 119.934 118.700 0.078 0.000 2.440 316 N HA 0.364 5.139 4.740 0.060 0.000 0.265 316 N C -0.554 174.997 175.510 0.069 0.000 1.239 316 N CA -0.435 52.653 53.050 0.064 0.000 0.909 316 N CB 0.985 39.507 38.487 0.059 0.000 1.066 316 N HN 0.212 nan 8.380 nan 0.000 0.474 317 P HA -0.218 nan 4.420 nan 0.000 0.215 317 P C 1.425 178.764 177.300 0.066 0.000 1.157 317 P CA 0.888 64.026 63.100 0.063 0.000 0.874 317 P CB 0.179 31.914 31.700 0.058 0.000 0.790 318 L N -0.260 120.996 121.223 0.055 0.000 2.005 318 L HA -0.174 4.202 4.340 0.060 0.000 0.207 318 L C 1.665 178.568 176.870 0.054 0.000 1.072 318 L CA 2.137 57.008 54.840 0.052 0.000 0.744 318 L CB -0.913 41.170 42.059 0.039 0.000 0.895 318 L HN -0.049 nan 8.230 nan 0.000 0.433 319 D N -0.700 119.735 120.400 0.058 0.000 2.149 319 D HA -0.165 4.511 4.640 0.060 0.000 0.198 319 D C 2.017 178.370 176.300 0.089 0.000 0.990 319 D CA 1.694 55.730 54.000 0.061 0.000 0.839 319 D CB -0.135 40.700 40.800 0.058 0.000 0.948 319 D HN 0.369 nan 8.370 nan 0.000 0.460 320 T N 0.232 114.857 114.554 0.119 0.000 2.809 320 T HA -0.040 4.346 4.350 0.060 0.000 0.260 320 T C 2.307 177.078 174.700 0.118 0.000 1.039 320 T CA 0.422 62.635 62.100 0.188 0.000 1.141 320 T CB -0.290 68.667 68.868 0.148 0.000 0.869 320 T HN -0.046 nan 8.240 nan 0.000 0.437 321 V N 1.902 121.841 119.914 0.042 0.000 2.287 321 V HA -0.157 3.998 4.120 0.060 0.000 0.248 321 V C 2.514 178.555 176.094 -0.089 0.000 1.053 321 V CA 1.593 63.871 62.300 -0.037 0.000 1.027 321 V CB -0.691 31.111 31.823 -0.036 0.000 0.646 321 V HN 0.437 nan 8.190 nan 0.000 0.447 322 L N -0.515 120.684 121.223 -0.039 0.000 2.046 322 L HA -0.213 4.163 4.340 0.060 0.000 0.208 322 L C 2.569 179.420 176.870 -0.032 0.000 1.077 322 L CA 1.975 56.785 54.840 -0.050 0.000 0.747 322 L CB -0.593 41.490 42.059 0.040 0.000 0.896 322 L HN 0.318 nan 8.230 nan 0.000 0.432 323 K N 0.009 120.423 120.400 0.023 0.000 2.057 323 K HA -0.132 4.223 4.320 0.060 0.000 0.206 323 K C 2.035 178.687 176.600 0.087 0.000 1.050 323 K CA 1.022 57.330 56.287 0.034 0.000 0.935 323 K CB 0.040 32.511 32.500 -0.049 0.000 0.715 323 K HN 0.005 nan 8.250 nan 0.000 0.439 324 V N 1.654 121.635 119.914 0.111 0.000 2.287 324 V HA -0.285 3.871 4.120 0.060 0.000 0.248 324 V C 2.272 178.312 176.094 -0.090 0.000 1.053 324 V CA 1.792 64.127 62.300 0.058 0.000 1.027 324 V CB -0.353 31.472 31.823 0.004 0.000 0.646 324 V HN 0.331 nan 8.190 nan 0.000 0.447 325 L N 0.172 121.218 121.223 -0.294 0.000 2.046 325 L HA -0.223 4.153 4.340 0.060 0.000 0.208 325 L C 2.711 179.391 176.870 -0.317 0.000 1.077 325 L CA 2.215 56.657 54.840 -0.663 0.000 0.747 325 L CB -0.748 40.430 42.059 -1.468 0.000 0.896 325 L HN 0.585 nan 8.230 nan 0.000 0.432 326 E N 0.796 120.981 120.200 -0.025 0.000 2.077 326 E HA -0.234 4.151 4.350 0.060 0.000 0.193 326 E C 2.194 178.904 176.600 0.184 0.000 0.989 326 E CA 1.423 57.961 56.400 0.230 0.000 0.800 326 E CB -0.419 29.406 29.700 0.208 0.000 0.746 326 E HN 0.474 nan 8.360 nan 0.000 0.452 327 I N 1.053 121.701 120.570 0.130 0.000 2.127 327 I HA -0.300 3.906 4.170 0.060 0.000 0.241 327 I C 2.651 178.885 176.117 0.196 0.000 1.075 327 I CA 1.303 62.697 61.300 0.156 0.000 1.334 327 I CB -0.289 37.818 38.000 0.178 0.000 1.040 327 I HN 0.188 nan 8.210 nan 0.000 0.405 328 L N 0.222 121.554 121.223 0.180 0.000 2.056 328 L HA -0.098 4.277 4.340 0.060 0.000 0.207 328 L C 2.692 179.769 176.870 0.344 0.000 1.078 328 L CA 1.439 56.443 54.840 0.273 0.000 0.749 328 L CB -1.122 40.992 42.059 0.091 0.000 0.901 328 L HN 0.317 nan 8.230 nan 0.000 0.433 329 G N -0.019 108.972 108.800 0.319 0.000 2.450 329 G HA2 -0.248 3.748 3.960 0.060 0.000 0.220 329 G HA3 -0.248 3.748 3.960 0.060 0.000 0.220 329 G C 1.674 176.742 174.900 0.279 0.000 1.130 329 G CA 0.595 45.941 45.100 0.409 0.000 0.760 329 G HN 0.316 nan 8.290 nan 0.000 0.557 330 K N -0.341 120.197 120.400 0.230 0.000 2.400 330 K HA 0.107 4.463 4.320 0.060 0.000 0.194 330 K C 1.731 178.396 176.600 0.108 0.000 1.033 330 K CA 0.298 56.675 56.287 0.150 0.000 1.021 330 K CB 0.266 32.841 32.500 0.125 0.000 0.808 330 K HN 0.030 nan 8.250 nan 0.000 0.505 331 K N -0.341 120.141 120.400 0.136 0.000 2.360 331 K HA 0.193 4.549 4.320 0.060 0.000 0.196 331 K C -0.210 176.222 176.600 -0.281 0.000 1.049 331 K CA 0.363 56.619 56.287 -0.051 0.000 1.049 331 K CB 0.577 33.048 32.500 -0.049 0.000 0.881 331 K HN -0.055 nan 8.250 nan 0.000 0.542 332 F N 0.796 120.819 119.950 0.122 0.000 2.588 332 F HA 0.330 4.895 4.527 0.062 0.000 0.314 332 F C -2.282 173.585 175.800 0.111 0.000 1.069 332 F CA -2.753 55.328 58.000 0.134 0.000 0.931 332 F CB 1.521 40.606 39.000 0.141 0.000 1.260 332 F HN -0.302 nan 8.300 nan 0.000 0.465 333 P HA 0.089 nan 4.420 nan 0.000 0.263 333 P C -0.768 176.612 177.300 0.134 0.000 1.247 333 P CA 0.155 63.362 63.100 0.178 0.000 0.876 333 P CB 0.075 31.878 31.700 0.172 0.000 0.928 334 V N 4.314 124.299 119.914 0.118 0.000 2.432 334 V HA 0.306 4.461 4.120 0.060 0.000 0.275 334 V C 1.004 177.120 176.094 0.037 0.000 1.043 334 V CA -0.174 62.178 62.300 0.087 0.000 0.925 334 V CB 1.089 32.968 31.823 0.092 0.000 0.985 334 V HN 0.539 nan 8.190 nan 0.000 0.466 335 T N 1.642 116.209 114.554 0.022 0.000 2.952 335 T HA 0.691 5.077 4.350 0.060 0.000 0.286 335 T C -0.515 174.177 174.700 -0.014 0.000 1.024 335 T CA -0.698 61.405 62.100 0.004 0.000 1.029 335 T CB 2.355 71.228 68.868 0.008 0.000 1.094 335 T HN 0.772 nan 8.240 nan 0.000 0.515 336 E N 0.946 121.132 120.200 -0.023 0.000 2.320 336 E HA 0.427 4.813 4.350 0.060 0.000 0.264 336 E C -0.920 175.673 176.600 -0.011 0.000 0.923 336 E CA -0.824 55.553 56.400 -0.038 0.000 0.796 336 E CB 1.204 30.861 29.700 -0.072 0.000 1.262 336 E HN 0.943 nan 8.360 nan 0.000 0.428 337 N N 0.979 119.680 118.700 0.002 0.000 2.568 337 N HA -0.173 4.603 4.740 0.060 0.000 0.285 337 N C -1.258 174.270 175.510 0.029 0.000 1.602 337 N CA 1.143 54.200 53.050 0.013 0.000 1.043 337 N CB -0.888 37.587 38.487 -0.019 0.000 0.920 337 N HN 0.313 nan 8.380 nan 0.000 0.467 338 S N 1.976 117.709 115.700 0.055 0.000 2.604 338 S HA 0.261 4.766 4.470 0.060 0.000 0.235 338 S C 0.715 175.352 174.600 0.062 0.000 1.043 338 S CA -0.098 58.128 58.200 0.043 0.000 0.997 338 S CB 0.265 63.486 63.200 0.035 0.000 0.956 338 S HN 0.532 nan 8.310 nan 0.000 0.535 339 K N 0.159 120.629 120.400 0.117 0.000 2.477 339 K HA 0.380 4.736 4.320 0.060 0.000 0.208 339 K C 0.945 177.647 176.600 0.171 0.000 1.117 339 K CA 0.702 57.099 56.287 0.184 0.000 1.039 339 K CB 1.180 33.834 32.500 0.258 0.000 0.937 339 K HN 0.318 nan 8.250 nan 0.000 0.570 340 G N 1.055 109.883 108.800 0.048 0.000 2.179 340 G HA2 -0.262 3.733 3.960 0.060 0.000 0.220 340 G HA3 -0.262 3.733 3.960 0.060 0.000 0.220 340 G C -0.270 174.464 174.900 -0.277 0.000 0.990 340 G CA -0.236 44.771 45.100 -0.155 0.000 0.646 340 G HN 0.186 nan 8.290 nan 0.000 0.517 341 Y N 1.033 121.305 120.300 -0.047 0.000 2.335 341 Y HA 0.619 5.208 4.550 0.065 0.000 0.323 341 Y C 1.048 176.894 175.900 -0.090 0.000 1.224 341 Y CA -0.453 57.609 58.100 -0.063 0.000 1.241 341 Y CB 0.903 39.363 38.460 -0.000 0.000 1.235 341 Y HN -0.015 nan 8.280 nan 0.000 0.492 342 K N 2.208 122.585 120.400 -0.038 0.000 2.174 342 K HA 0.518 4.873 4.320 0.060 0.000 0.275 342 K C -1.485 175.166 176.600 0.085 0.000 1.015 342 K CA -0.723 55.471 56.287 -0.154 0.000 0.933 342 K CB 1.101 33.197 32.500 -0.672 0.000 1.025 342 K HN 0.377 nan 8.250 nan 0.000 0.463 343 L N 4.147 125.428 121.223 0.097 0.000 2.441 343 L HA 0.331 4.707 4.340 0.060 0.000 0.270 343 L C -0.969 175.970 176.870 0.116 0.000 0.973 343 L CA -0.450 54.472 54.840 0.136 0.000 0.842 343 L CB 1.197 43.295 42.059 0.065 0.000 1.239 343 L HN 0.579 nan 8.230 nan 0.000 0.406 344 L N 5.395 126.696 121.223 0.131 0.000 2.483 344 L HA 0.188 4.564 4.340 0.060 0.000 0.277 344 L C -1.749 175.040 176.870 -0.134 0.000 1.248 344 L CA -1.359 53.487 54.840 0.010 0.000 0.825 344 L CB -0.077 41.930 42.059 -0.087 0.000 1.096 344 L HN 0.505 nan 8.230 nan 0.000 0.512 345 P HA 0.055 nan 4.420 nan 0.000 0.269 345 P C -2.045 174.870 177.300 -0.642 0.000 1.215 345 P CA -1.216 61.588 63.100 -0.494 0.000 0.780 345 P CB -0.066 31.141 31.700 -0.822 0.000 0.898 346 P HA -0.155 nan 4.420 nan 0.000 0.223 346 P C 0.658 177.802 177.300 -0.260 0.000 1.144 346 P CA 1.611 64.544 63.100 -0.278 0.000 0.783 346 P CB -0.432 31.195 31.700 -0.120 0.000 0.771 347 Y N -2.016 118.225 120.300 -0.099 0.000 2.461 347 Y HA 0.556 5.144 4.550 0.063 0.000 0.277 347 Y C 0.452 176.216 175.900 -0.226 0.000 1.182 347 Y CA -1.251 56.769 58.100 -0.133 0.000 1.276 347 Y CB -0.556 37.847 38.460 -0.095 0.000 1.087 347 Y HN -0.230 nan 8.280 nan 0.000 0.519 348 L N 1.976 122.992 121.223 -0.345 0.000 2.441 348 L HA 0.632 5.008 4.340 0.060 0.000 0.270 348 L C -1.213 175.454 176.870 -0.338 0.000 0.973 348 L CA -1.070 53.544 54.840 -0.376 0.000 0.842 348 L CB 1.230 42.950 42.059 -0.564 0.000 1.239 348 L HN 0.025 nan 8.230 nan 0.000 0.406 349 R N 2.727 123.043 120.500 -0.308 0.000 2.922 349 R HA 0.834 5.210 4.340 0.060 0.000 0.256 349 R C -1.467 174.662 176.300 -0.286 0.000 1.138 349 R CA -0.871 55.071 56.100 -0.263 0.000 0.995 349 R CB 2.194 32.367 30.300 -0.211 0.000 1.226 349 R HN 0.356 nan 8.270 nan 0.000 0.481 350 V N 1.281 121.036 119.914 -0.265 0.000 2.823 350 V HA 0.575 4.731 4.120 0.060 0.000 0.312 350 V C -0.413 175.517 176.094 -0.274 0.000 1.072 350 V CA -0.879 61.258 62.300 -0.271 0.000 0.937 350 V CB 2.506 34.161 31.823 -0.280 0.000 1.013 350 V HN 0.617 nan 8.190 nan 0.000 0.430 351 I N 2.900 123.325 120.570 -0.241 0.000 2.478 351 I HA 0.507 4.713 4.170 0.060 0.000 0.287 351 I C -0.865 175.139 176.117 -0.190 0.000 1.042 351 I CA -0.586 60.572 61.300 -0.238 0.000 1.067 351 I CB 1.869 39.780 38.000 -0.148 0.000 1.233 351 I HN 0.749 nan 8.210 nan 0.000 0.431 352 Q N 5.611 125.253 119.800 -0.264 0.000 2.360 352 Q HA 0.503 4.878 4.340 0.060 0.000 0.254 352 Q C 0.046 176.031 176.000 -0.025 0.000 0.975 352 Q CA -0.142 55.594 55.803 -0.110 0.000 0.912 352 Q CB 1.543 30.232 28.738 -0.082 0.000 1.212 352 Q HN 0.751 nan 8.270 nan 0.000 0.452 353 G N 3.060 111.882 108.800 0.037 0.000 3.735 353 G HA2 0.118 4.114 3.960 0.060 0.000 0.283 353 G HA3 0.118 4.114 3.960 0.060 0.000 0.283 353 G C -0.665 174.307 174.900 0.120 0.000 1.007 353 G CA -0.237 44.889 45.100 0.043 0.000 0.821 353 G HN 0.611 nan 8.290 nan 0.000 0.505 354 D N -0.866 119.591 120.400 0.095 0.000 2.375 354 D HA 0.464 5.140 4.640 0.060 0.000 0.247 354 D C 1.069 177.406 176.300 0.063 0.000 1.061 354 D CA 0.276 54.331 54.000 0.091 0.000 0.834 354 D CB 1.120 41.975 40.800 0.091 0.000 1.247 354 D HN 0.228 nan 8.370 nan 0.000 0.489 355 G N 2.299 111.130 108.800 0.052 0.000 2.198 355 G HA2 -0.208 3.788 3.960 0.060 0.000 0.260 355 G HA3 -0.208 3.788 3.960 0.060 0.000 0.260 355 G C 0.038 174.946 174.900 0.014 0.000 1.025 355 G CA 0.262 45.382 45.100 0.034 0.000 0.769 355 G HN 0.554 nan 8.290 nan 0.000 0.507 356 V N 1.754 121.668 119.914 0.000 0.000 2.385 356 V HA 0.566 4.721 4.120 0.060 0.000 0.269 356 V C 0.317 176.374 176.094 -0.062 0.000 1.043 356 V CA 0.242 62.515 62.300 -0.044 0.000 0.906 356 V CB 1.196 32.992 31.823 -0.046 0.000 0.995 356 V HN 0.630 nan 8.190 nan 0.000 0.467 357 D N 3.280 123.640 120.400 -0.068 0.000 2.758 357 D HA 0.284 4.960 4.640 0.060 0.000 0.279 357 D C 1.084 177.337 176.300 -0.078 0.000 1.111 357 D CA -0.871 53.097 54.000 -0.053 0.000 1.109 357 D CB 1.052 41.848 40.800 -0.007 0.000 1.428 357 D HN 0.265 nan 8.370 nan 0.000 0.586 358 I N -0.178 120.372 120.570 -0.033 0.000 2.335 358 I HA -0.262 3.944 4.170 0.060 0.000 0.251 358 I C 1.000 177.077 176.117 -0.066 0.000 1.129 358 I CA 1.340 62.615 61.300 -0.041 0.000 1.402 358 I CB -0.106 37.911 38.000 0.029 0.000 1.069 358 I HN 0.225 nan 8.210 nan 0.000 0.424 359 N N 0.421 119.097 118.700 -0.040 0.000 2.135 359 N HA -0.152 4.624 4.740 0.060 0.000 0.186 359 N C 1.897 177.365 175.510 -0.069 0.000 1.027 359 N CA 2.212 55.237 53.050 -0.041 0.000 0.849 359 N CB -0.766 37.714 38.487 -0.011 0.000 1.002 359 N HN 0.515 nan 8.380 nan 0.000 0.425 360 T N -0.721 113.788 114.554 -0.076 0.000 3.023 360 T HA 0.091 4.477 4.350 0.060 0.000 0.266 360 T C 2.002 176.605 174.700 -0.162 0.000 1.093 360 T CA 0.175 62.225 62.100 -0.084 0.000 1.129 360 T CB -0.302 68.538 68.868 -0.047 0.000 0.899 360 T HN 0.072 nan 8.240 nan 0.000 0.491 361 L N 0.532 121.603 121.223 -0.253 0.000 2.046 361 L HA -0.129 4.247 4.340 0.060 0.000 0.208 361 L C 2.932 179.566 176.870 -0.393 0.000 1.077 361 L CA 2.185 56.737 54.840 -0.480 0.000 0.747 361 L CB -0.461 41.293 42.059 -0.507 0.000 0.896 361 L HN 0.370 nan 8.230 nan 0.000 0.432 362 Q N 0.371 120.016 119.800 -0.259 0.000 2.119 362 Q HA -0.244 4.132 4.340 0.060 0.000 0.201 362 Q C 1.848 177.718 176.000 -0.218 0.000 0.972 362 Q CA 1.931 57.595 55.803 -0.232 0.000 0.847 362 Q CB -0.067 28.596 28.738 -0.124 0.000 0.903 362 Q HN 0.528 nan 8.270 nan 0.000 0.433 363 E N -0.275 119.840 120.200 -0.143 0.000 2.150 363 E HA -0.102 4.284 4.350 0.060 0.000 0.193 363 E C 1.947 178.498 176.600 -0.082 0.000 0.985 363 E CA 1.161 57.508 56.400 -0.088 0.000 0.814 363 E CB -0.079 29.593 29.700 -0.046 0.000 0.752 363 E HN 0.448 nan 8.360 nan 0.000 0.466 364 I N 0.915 121.428 120.570 -0.095 0.000 2.133 364 I HA -0.235 3.971 4.170 0.060 0.000 0.238 364 I C 2.645 178.745 176.117 -0.028 0.000 1.074 364 I CA 0.957 62.250 61.300 -0.011 0.000 1.342 364 I CB -0.530 37.529 38.000 0.098 0.000 1.053 364 I HN 0.069 nan 8.210 nan 0.000 0.404 365 V N -0.502 119.319 119.914 -0.155 0.000 2.332 365 V HA -0.265 3.891 4.120 0.060 0.000 0.248 365 V C 2.393 178.274 176.094 -0.355 0.000 1.055 365 V CA 2.237 64.381 62.300 -0.260 0.000 1.038 365 V CB -0.921 30.613 31.823 -0.481 0.000 0.651 365 V HN 0.426 nan 8.190 nan 0.000 0.450 366 E N 2.212 122.155 120.200 -0.427 0.000 2.072 366 E HA 0.087 4.472 4.350 0.060 0.000 0.191 366 E C 1.527 178.148 176.600 0.036 0.000 0.985 366 E CA 1.054 57.366 56.400 -0.147 0.000 0.801 366 E CB -1.043 28.616 29.700 -0.067 0.000 0.750 366 E HN 0.774 nan 8.360 nan 0.000 0.452 370 Q N 1.041 120.983 119.800 0.235 0.000 2.170 370 Q HA -0.011 4.365 4.340 0.060 0.000 0.203 370 Q C 0.227 176.309 176.000 0.136 0.000 0.976 370 Q CA 1.092 56.993 55.803 0.164 0.000 0.858 370 Q CB 0.187 29.002 28.738 0.128 0.000 0.907 370 Q HN 0.096 nan 8.270 nan 0.000 0.433 374 S N 2.763 118.700 115.700 0.394 0.000 2.576 374 S HA 0.193 4.699 4.470 0.060 0.000 0.276 374 S C 0.977 175.661 174.600 0.140 0.000 1.339 374 S CA -0.187 58.116 58.200 0.171 0.000 1.039 374 S CB 0.492 63.777 63.200 0.140 0.000 0.902 374 S HN 0.432 nan 8.310 nan 0.000 0.516 375 I N 3.640 124.252 120.570 0.070 0.000 3.001 375 I HA -0.064 4.142 4.170 0.060 0.000 0.268 375 I C 2.205 178.353 176.117 0.053 0.000 1.267 375 I CA 0.814 62.164 61.300 0.085 0.000 1.472 375 I CB -1.688 36.384 38.000 0.120 0.000 1.089 375 I HN 0.829 nan 8.210 nan 0.000 0.468 376 E N 0.882 121.108 120.200 0.043 0.000 2.333 376 E HA -0.227 4.159 4.350 0.060 0.000 0.198 376 E C 1.314 177.910 176.600 -0.007 0.000 1.007 376 E CA 1.266 57.679 56.400 0.022 0.000 0.845 376 E CB -0.684 29.028 29.700 0.020 0.000 0.766 376 E HN 0.558 nan 8.360 nan 0.000 0.507 377 N N 0.369 119.072 118.700 0.005 0.000 2.396 377 N HA 0.086 4.861 4.740 0.060 0.000 0.180 377 N C 0.306 175.732 175.510 -0.140 0.000 1.028 377 N CA 0.469 53.489 53.050 -0.049 0.000 0.893 377 N CB 0.291 38.778 38.487 -0.001 0.000 0.967 377 N HN 0.181 nan 8.380 nan 0.000 0.440 378 I N -0.362 120.116 120.570 -0.154 0.000 2.785 378 I HA 0.590 4.796 4.170 0.060 0.000 0.302 378 I C -1.467 174.462 176.117 -0.312 0.000 1.069 378 I CA -0.939 60.176 61.300 -0.307 0.000 1.045 378 I CB 1.711 39.445 38.000 -0.443 0.000 1.236 378 I HN -0.155 nan 8.210 nan 0.000 0.429 379 A N 5.360 127.926 122.820 -0.423 0.000 2.423 379 A HA 0.821 5.177 4.320 0.060 0.000 0.304 379 A C -1.674 175.563 177.584 -0.578 0.000 1.104 379 A CA -0.387 51.460 52.037 -0.316 0.000 0.757 379 A CB 1.009 19.939 19.000 -0.117 0.000 1.313 379 A HN 0.535 nan 8.150 nan 0.000 0.423 380 F N 0.051 119.933 119.950 -0.114 0.000 2.507 380 F HA 0.686 5.115 4.527 -0.164 0.000 0.327 380 F C 0.924 176.532 175.800 -0.321 0.000 1.068 380 F CA -0.204 57.680 58.000 -0.193 0.000 0.965 380 F CB 2.594 41.485 39.000 -0.183 0.000 1.192 380 F HN 0.735 nan 8.300 nan 0.000 0.476 381 G N 0.091 108.683 108.800 -0.347 0.000 2.524 381 G HA2 0.540 4.535 3.960 0.060 0.000 0.310 381 G HA3 0.540 4.535 3.960 0.060 0.000 0.310 381 G C -1.691 172.770 174.900 -0.731 0.000 1.279 381 G CA -0.714 43.745 45.100 -1.068 0.000 0.974 381 G HN 0.606 nan 8.290 nan 0.000 0.484 382 S N -0.232 115.075 115.700 -0.655 0.000 2.572 382 S HA 0.720 5.225 4.470 0.060 0.000 0.274 382 S C 0.614 175.138 174.600 -0.126 0.000 1.150 382 S CA 0.211 58.240 58.200 -0.285 0.000 0.944 382 S CB 1.472 64.535 63.200 -0.228 0.000 1.071 382 S HN 1.088 nan 8.310 nan 0.000 0.479 383 G N 2.888 111.698 108.800 0.017 0.000 2.508 383 G HA2 0.372 4.367 3.960 0.060 0.000 0.217 383 G HA3 0.372 4.367 3.960 0.060 0.000 0.217 383 G C 1.310 176.246 174.900 0.061 0.000 2.004 383 G CA 0.517 45.679 45.100 0.103 0.000 0.750 383 G HN 0.975 nan 8.290 nan 0.000 0.730 384 G N 0.749 109.591 108.800 0.071 0.000 2.446 384 G HA2 0.032 4.028 3.960 0.060 0.000 0.217 384 G HA3 0.032 4.028 3.960 0.060 0.000 0.217 384 G C 1.792 176.724 174.900 0.054 0.000 1.168 384 G CA 1.682 46.822 45.100 0.066 0.000 0.771 384 G HN 0.775 nan 8.290 nan 0.000 0.551 385 G N 0.210 109.030 108.800 0.033 0.000 2.450 385 G HA2 -0.161 3.835 3.960 0.060 0.000 0.220 385 G HA3 -0.161 3.835 3.960 0.060 0.000 0.220 385 G C 1.634 176.543 174.900 0.015 0.000 1.130 385 G CA 0.768 45.882 45.100 0.024 0.000 0.760 385 G HN 0.365 nan 8.290 nan 0.000 0.557 386 L N -0.541 120.671 121.223 -0.019 0.000 2.127 386 L HA 0.297 4.672 4.340 0.060 0.000 0.203 386 L C 2.382 179.240 176.870 -0.020 0.000 1.080 386 L CA 1.227 56.029 54.840 -0.062 0.000 0.768 386 L CB -0.115 41.836 42.059 -0.180 0.000 0.924 386 L HN 0.245 nan 8.230 nan 0.000 0.444 387 L N -1.762 119.479 121.223 0.031 0.000 2.685 387 L HA 0.049 4.424 4.340 0.060 0.000 0.235 387 L C 1.910 178.913 176.870 0.221 0.000 1.070 387 L CA 0.087 54.992 54.840 0.108 0.000 0.888 387 L CB 0.284 42.400 42.059 0.096 0.000 1.203 387 L HN 0.208 nan 8.230 nan 0.000 0.499 388 Q N 0.488 120.382 119.800 0.157 0.000 2.431 388 Q HA 0.051 4.427 4.340 0.060 0.000 0.244 388 Q C 1.211 177.306 176.000 0.158 0.000 0.880 388 Q CA 0.682 56.580 55.803 0.158 0.000 0.954 388 Q CB 0.541 29.341 28.738 0.103 0.000 1.105 388 Q HN 0.016 nan 8.270 nan 0.000 0.558 389 K N 0.808 121.284 120.400 0.127 0.000 3.277 389 K HA 0.248 4.604 4.320 0.060 0.000 0.280 389 K C -1.031 175.647 176.600 0.130 0.000 1.182 389 K CA 0.018 56.370 56.287 0.108 0.000 1.219 389 K CB -0.517 32.028 32.500 0.076 0.000 1.373 389 K HN 0.136 nan 8.250 nan 0.000 0.392 390 L N -1.049 120.294 121.223 0.201 0.000 2.393 390 L HA 0.491 4.867 4.340 0.060 0.000 0.260 390 L C -0.322 176.746 176.870 0.330 0.000 1.002 390 L CA -0.956 54.035 54.840 0.251 0.000 0.818 390 L CB 2.528 44.774 42.059 0.311 0.000 1.369 390 L HN -0.083 nan 8.230 nan 0.000 0.412 391 T N -0.836 113.822 114.554 0.172 0.000 2.868 391 T HA 0.279 4.665 4.350 0.060 0.000 0.306 391 T C 0.441 174.820 174.700 -0.535 0.000 1.224 391 T CA -0.539 61.445 62.100 -0.193 0.000 1.012 391 T CB 2.560 71.353 68.868 -0.124 0.000 1.221 391 T HN 0.623 nan 8.240 nan 0.000 0.499 392 R N 0.723 120.562 120.500 -1.101 0.000 2.152 392 R HA -0.077 4.299 4.340 0.060 0.000 0.232 392 R C 1.103 177.192 176.300 -0.352 0.000 1.117 392 R CA 1.616 57.171 56.100 -0.908 0.000 0.981 392 R CB 0.021 29.688 30.300 -1.056 0.000 0.870 392 R HN 0.573 nan 8.270 nan 0.000 0.451 393 D N 0.381 120.617 120.400 -0.273 0.000 2.219 393 D HA -0.160 4.516 4.640 0.060 0.000 0.205 393 D C 1.763 178.000 176.300 -0.105 0.000 0.970 393 D CA 0.696 54.606 54.000 -0.150 0.000 0.851 393 D CB 0.071 40.802 40.800 -0.115 0.000 0.943 393 D HN 0.171 nan 8.370 nan 0.000 0.488 394 L N 0.344 121.500 121.223 -0.113 0.000 2.012 394 L HA -0.142 4.234 4.340 0.060 0.000 0.210 394 L C 2.174 178.968 176.870 -0.127 0.000 1.073 394 L CA 1.499 56.262 54.840 -0.128 0.000 0.748 394 L CB -0.219 41.731 42.059 -0.182 0.000 0.891 394 L HN 0.033 nan 8.230 nan 0.000 0.431 395 L N -1.242 119.934 121.223 -0.079 0.000 2.808 395 L HA 0.203 4.579 4.340 0.060 0.000 0.246 395 L C 0.155 177.014 176.870 -0.019 0.000 1.153 395 L CA -0.244 54.580 54.840 -0.027 0.000 0.956 395 L CB -0.063 42.011 42.059 0.026 0.000 1.270 395 L HN 0.255 nan 8.230 nan 0.000 0.528 396 N N 0.498 119.167 118.700 -0.051 0.000 2.714 396 N HA -0.169 4.607 4.740 0.060 0.000 0.253 396 N C -0.215 175.225 175.510 -0.117 0.000 1.024 396 N CA 0.554 53.557 53.050 -0.078 0.000 0.726 396 N CB -1.580 36.872 38.487 -0.058 0.000 0.908 396 N HN 0.293 nan 8.380 nan 0.000 0.542 397 C N 0.656 119.904 119.300 -0.087 0.000 2.657 397 C HA 0.397 4.893 4.460 0.060 0.000 0.404 397 C C 1.304 176.142 174.990 -0.253 0.000 1.369 397 C CA -0.232 58.687 59.018 -0.164 0.000 1.665 397 C CB -0.227 27.687 27.740 0.290 0.000 2.453 397 C HN 0.453 nan 8.230 nan 0.000 0.599 398 S N 2.152 117.506 115.700 -0.577 0.000 2.549 398 S HA 0.776 5.282 4.470 0.060 0.000 0.280 398 S C -1.342 173.008 174.600 -0.417 0.000 1.109 398 S CA -0.404 57.593 58.200 -0.339 0.000 0.905 398 S CB 1.081 64.126 63.200 -0.257 0.000 1.081 398 S HN 0.600 nan 8.310 nan 0.000 0.477 399 F N 3.454 123.244 119.950 -0.267 0.000 2.539 399 F HA 0.662 5.225 4.527 0.059 0.000 0.328 399 F C -0.617 175.056 175.800 -0.213 0.000 1.148 399 F CA -0.333 57.542 58.000 -0.207 0.000 0.940 399 F CB 0.943 40.001 39.000 0.097 0.000 1.194 399 F HN 0.491 nan 8.300 nan 0.000 0.438 400 K N 5.070 125.098 120.400 -0.620 0.000 2.508 400 K HA 0.406 4.762 4.320 0.060 0.000 0.260 400 K C -1.590 174.869 176.600 -0.236 0.000 0.949 400 K CA -0.993 55.115 56.287 -0.298 0.000 0.834 400 K CB 2.232 34.610 32.500 -0.203 0.000 1.365 400 K HN 0.657 nan 8.250 nan 0.000 0.437 401 C N 1.902 121.215 119.300 0.021 0.000 2.585 401 C HA 0.243 4.739 4.460 0.060 0.000 0.406 401 C C 1.522 176.660 174.990 0.248 0.000 1.312 401 C CA 0.188 59.286 59.018 0.134 0.000 1.924 401 C CB -0.728 27.122 27.740 0.183 0.000 2.578 401 C HN 0.921 nan 8.230 nan 0.000 0.580 402 S N 3.288 119.201 115.700 0.354 0.000 2.604 402 S HA 0.244 4.750 4.470 0.060 0.000 0.235 402 S C -0.354 174.477 174.600 0.384 0.000 1.043 402 S CA -0.161 58.262 58.200 0.371 0.000 0.997 402 S CB 0.067 63.471 63.200 0.340 0.000 0.956 402 S HN 0.944 nan 8.310 nan 0.000 0.535 403 Y N 0.208 120.648 120.300 0.234 0.000 2.436 403 Y HA 0.647 5.232 4.550 0.060 0.000 0.327 403 Y C -1.693 174.280 175.900 0.122 0.000 1.138 403 Y CA -0.918 57.249 58.100 0.111 0.000 1.042 403 Y CB 1.800 40.208 38.460 -0.086 0.000 1.302 403 Y HN 0.089 nan 8.280 nan 0.000 0.439 404 V N 6.272 125.893 119.914 -0.487 0.000 2.925 404 V HA 0.759 4.915 4.120 0.060 0.000 0.311 404 V C -1.808 173.943 176.094 -0.572 0.000 1.104 404 V CA -0.686 61.398 62.300 -0.360 0.000 0.954 404 V CB 2.353 34.099 31.823 -0.129 0.000 1.022 404 V HN 0.609 nan 8.190 nan 0.000 0.427 405 V N 4.649 124.362 119.914 -0.335 0.000 2.384 405 V HA 0.624 4.780 4.120 0.060 0.000 0.287 405 V C -0.033 175.968 176.094 -0.154 0.000 1.020 405 V CA -0.182 61.975 62.300 -0.238 0.000 0.850 405 V CB 1.702 33.448 31.823 -0.127 0.000 0.987 405 V HN 0.990 nan 8.190 nan 0.000 0.436 406 T N 4.398 118.872 114.554 -0.132 0.000 2.879 406 T HA 0.397 4.783 4.350 0.060 0.000 0.290 406 T C 0.283 174.937 174.700 -0.077 0.000 0.993 406 T CA -0.491 61.547 62.100 -0.103 0.000 0.975 406 T CB 0.856 69.671 68.868 -0.089 0.000 0.981 406 T HN 0.709 nan 8.240 nan 0.000 0.439 407 N N 1.882 120.540 118.700 -0.070 0.000 2.740 407 N HA -0.225 4.551 4.740 0.060 0.000 0.248 407 N C 1.042 176.528 175.510 -0.040 0.000 1.062 407 N CA 1.338 54.358 53.050 -0.050 0.000 0.704 407 N CB -1.090 37.372 38.487 -0.042 0.000 0.968 407 N HN 1.360 nan 8.380 nan 0.000 0.547 408 G N -0.842 107.933 108.800 -0.042 0.000 2.168 408 G HA2 -0.289 3.707 3.960 0.060 0.000 0.257 408 G HA3 -0.289 3.707 3.960 0.060 0.000 0.257 408 G C -0.124 174.761 174.900 -0.025 0.000 0.997 408 G CA 0.584 45.669 45.100 -0.026 0.000 0.708 408 G HN 0.553 nan 8.290 nan 0.000 0.520 409 L N 0.645 121.842 121.223 -0.043 0.000 2.376 409 L HA 0.757 5.133 4.340 0.060 0.000 0.275 409 L C 0.428 177.246 176.870 -0.086 0.000 0.987 409 L CA 0.239 55.054 54.840 -0.042 0.000 0.828 409 L CB 1.129 43.167 42.059 -0.034 0.000 1.249 409 L HN 0.283 nan 8.230 nan 0.000 0.409 410 G N 6.095 114.851 108.800 -0.073 0.000 2.370 410 G HA2 0.528 4.524 3.960 0.060 0.000 0.272 410 G HA3 0.528 4.524 3.960 0.060 0.000 0.272 410 G C -0.419 174.394 174.900 -0.145 0.000 1.208 410 G CA -0.489 44.490 45.100 -0.203 0.000 0.856 410 G HN 0.799 nan 8.290 nan 0.000 0.500 411 I N -0.668 119.741 120.570 -0.269 0.000 2.689 411 I HA 0.486 4.692 4.170 0.060 0.000 0.299 411 I C -0.960 175.147 176.117 -0.018 0.000 1.059 411 I CA -1.482 59.770 61.300 -0.081 0.000 1.055 411 I CB 2.466 40.439 38.000 -0.046 0.000 1.243 411 I HN 0.139 nan 8.210 nan 0.000 0.425 412 N N 5.148 123.923 118.700 0.125 0.000 2.430 412 N HA 0.420 5.195 4.740 0.060 0.000 0.265 412 N C -0.331 175.324 175.510 0.242 0.000 1.100 412 N CA -0.253 52.918 53.050 0.202 0.000 0.961 412 N CB 1.766 40.346 38.487 0.154 0.000 1.075 412 N HN 0.629 nan 8.380 nan 0.000 0.478 413 V N -0.205 119.866 119.914 0.262 0.000 2.919 413 V HA 0.958 5.114 4.120 0.060 0.000 0.316 413 V C -0.520 175.812 176.094 0.396 0.000 1.077 413 V CA -0.945 61.518 62.300 0.271 0.000 0.977 413 V CB 1.466 33.358 31.823 0.113 0.000 1.039 413 V HN 0.573 nan 8.190 nan 0.000 0.441 414 F N -0.202 119.791 119.950 0.071 0.000 2.770 414 F HA 0.764 5.327 4.527 0.059 0.000 0.313 414 F C -1.060 174.772 175.800 0.054 0.000 1.154 414 F CA -1.216 56.828 58.000 0.073 0.000 0.923 414 F CB 1.533 40.568 39.000 0.058 0.000 1.301 414 F HN 0.825 nan 8.300 nan 0.000 0.449 415 K N 0.515 120.972 120.400 0.095 0.000 2.208 415 K HA 0.698 5.054 4.320 0.060 0.000 0.247 415 K C -1.776 174.939 176.600 0.191 0.000 0.953 415 K CA -0.689 55.599 56.287 0.001 0.000 0.837 415 K CB 2.190 34.704 32.500 0.023 0.000 1.131 415 K HN 0.709 nan 8.250 nan 0.000 0.431 416 D N 2.355 122.826 120.400 0.120 0.000 3.118 416 D HA 0.277 4.952 4.640 0.060 0.000 0.259 416 D C -2.581 173.772 176.300 0.089 0.000 1.292 416 D CA -1.155 52.952 54.000 0.178 0.000 0.784 416 D CB 0.763 41.767 40.800 0.340 0.000 1.413 416 D HN 0.403 nan 8.370 nan 0.000 0.583 417 P HA 0.049 nan 4.420 nan 0.000 0.267 417 P C 1.225 178.546 177.300 0.035 0.000 1.205 417 P CA -0.465 62.654 63.100 0.032 0.000 0.765 417 P CB 1.524 33.238 31.700 0.024 0.000 0.828 418 V N 3.279 123.210 119.914 0.027 0.000 2.332 418 V HA -0.269 3.887 4.120 0.060 0.000 0.248 418 V C 1.805 177.912 176.094 0.022 0.000 1.055 418 V CA 2.711 65.027 62.300 0.026 0.000 1.038 418 V CB -0.993 30.842 31.823 0.019 0.000 0.651 418 V HN 0.699 nan 8.190 nan 0.000 0.450 419 A N -1.314 121.516 122.820 0.017 0.000 2.251 419 A HA 0.127 4.483 4.320 0.060 0.000 0.209 419 A C 0.805 178.397 177.584 0.015 0.000 1.187 419 A CA 0.887 52.933 52.037 0.014 0.000 0.823 419 A CB -0.142 18.863 19.000 0.010 0.000 0.846 419 A HN 0.594 nan 8.150 nan 0.000 0.486 420 D N -1.494 118.918 120.400 0.019 0.000 2.527 420 D HA 0.271 4.947 4.640 0.060 0.000 0.242 420 D C -2.484 173.832 176.300 0.027 0.000 1.285 420 D CA -1.286 52.725 54.000 0.019 0.000 0.886 420 D CB 1.144 41.953 40.800 0.014 0.000 1.402 420 D HN -0.093 nan 8.370 nan 0.000 0.528 421 P HA -0.054 nan 4.420 nan 0.000 0.221 421 P C 1.046 178.364 177.300 0.031 0.000 1.145 421 P CA 0.609 63.728 63.100 0.033 0.000 0.795 421 P CB 0.380 32.095 31.700 0.026 0.000 0.775 422 N N -0.459 118.255 118.700 0.023 0.000 2.453 422 N HA -0.090 4.685 4.740 0.060 0.000 0.183 422 N C 1.153 176.675 175.510 0.021 0.000 1.041 422 N CA 0.916 53.978 53.050 0.020 0.000 0.900 422 N CB -0.276 38.220 38.487 0.014 0.000 0.961 422 N HN 0.291 nan 8.380 nan 0.000 0.443 423 K N 0.497 120.913 120.400 0.027 0.000 2.404 423 K HA 0.085 4.441 4.320 0.060 0.000 0.194 423 K C 0.492 177.126 176.600 0.056 0.000 1.023 423 K CA -0.268 56.037 56.287 0.030 0.000 1.094 423 K CB 0.610 33.123 32.500 0.023 0.000 0.841 423 K HN 0.097 nan 8.250 nan 0.000 0.523 424 R N 2.249 122.791 120.500 0.070 0.000 2.522 424 R HA -0.004 4.371 4.340 0.060 0.000 0.284 424 R C -0.196 176.177 176.300 0.121 0.000 1.032 424 R CA 0.196 56.362 56.100 0.110 0.000 1.049 424 R CB 0.525 30.880 30.300 0.090 0.000 0.956 424 R HN 0.007 nan 8.270 nan 0.000 0.422 425 S N 3.107 118.918 115.700 0.184 0.000 2.638 425 S HA 0.380 4.886 4.470 0.060 0.000 0.298 425 S C -0.556 174.168 174.600 0.206 0.000 1.111 425 S CA -1.028 57.308 58.200 0.227 0.000 1.027 425 S CB 1.717 65.066 63.200 0.248 0.000 1.064 425 S HN 0.600 nan 8.310 nan 0.000 0.525 426 K N 0.894 121.400 120.400 0.177 0.000 2.219 426 K HA 0.291 4.647 4.320 0.060 0.000 0.258 426 K C -0.364 176.234 176.600 -0.005 0.000 1.008 426 K CA -0.263 55.987 56.287 -0.062 0.000 0.928 426 K CB 0.417 32.682 32.500 -0.392 0.000 0.983 426 K HN 0.534 nan 8.250 nan 0.000 0.484 427 K N 0.759 121.119 120.400 -0.067 0.000 2.244 427 K HA 0.436 4.792 4.320 0.060 0.000 0.260 427 K C -0.038 176.559 176.600 -0.006 0.000 0.951 427 K CA -0.503 55.789 56.287 0.009 0.000 0.826 427 K CB 1.832 34.284 32.500 -0.080 0.000 1.108 427 K HN 0.828 nan 8.250 nan 0.000 0.433 428 G N 1.929 110.784 108.800 0.093 0.000 2.693 428 G HA2 -0.276 3.720 3.960 0.060 0.000 0.226 428 G HA3 -0.276 3.720 3.960 0.060 0.000 0.226 428 G C -0.889 173.920 174.900 -0.152 0.000 1.354 428 G CA -0.831 44.298 45.100 0.048 0.000 0.873 428 G HN 0.622 nan 8.290 nan 0.000 0.562 429 R N -0.440 119.755 120.500 -0.509 0.000 2.489 429 R HA 0.430 4.806 4.340 0.060 0.000 0.287 429 R C 0.391 176.531 176.300 -0.267 0.000 1.053 429 R CA 0.095 55.768 56.100 -0.712 0.000 1.036 429 R CB 0.109 29.872 30.300 -0.894 0.000 0.966 429 R HN 0.433 nan 8.270 nan 0.000 0.432 430 L N 1.506 122.698 121.223 -0.052 0.000 2.330 430 L HA 0.579 4.955 4.340 0.060 0.000 0.271 430 L C -0.015 176.855 176.870 -0.001 0.000 1.013 430 L CA -0.761 54.056 54.840 -0.038 0.000 0.816 430 L CB 2.009 44.014 42.059 -0.090 0.000 1.287 430 L HN 0.714 nan 8.230 nan 0.000 0.435 431 S N 1.341 117.025 115.700 -0.027 0.000 2.541 431 S HA 0.677 5.183 4.470 0.060 0.000 0.271 431 S C -1.250 173.275 174.600 -0.124 0.000 1.133 431 S CA -0.807 57.354 58.200 -0.065 0.000 0.876 431 S CB 2.158 65.370 63.200 0.021 0.000 1.105 431 S HN 0.450 nan 8.310 nan 0.000 0.470 432 L N 2.265 123.334 121.223 -0.258 0.000 2.282 432 L HA 0.706 5.082 4.340 0.060 0.000 0.288 432 L C -1.165 175.481 176.870 -0.373 0.000 1.033 432 L CA 0.235 54.971 54.840 -0.174 0.000 0.807 432 L CB 0.531 42.553 42.059 -0.060 0.000 1.209 432 L HN 0.940 nan 8.230 nan 0.000 0.423 433 H N 2.257 121.366 119.070 0.066 0.000 2.834 433 H HA 0.676 5.267 4.556 0.060 0.000 0.369 433 H C -0.856 174.539 175.328 0.111 0.000 1.174 433 H CA -0.981 55.119 56.048 0.086 0.000 1.165 433 H CB 1.247 31.044 29.762 0.058 0.000 1.820 433 H HN 0.395 nan 8.280 nan 0.000 0.558 434 R N 0.942 121.568 120.500 0.210 0.000 2.308 434 R HA 0.250 4.625 4.340 0.060 0.000 0.305 434 R C -0.310 176.078 176.300 0.148 0.000 1.053 434 R CA -0.405 55.724 56.100 0.048 0.000 0.957 434 R CB 0.305 30.601 30.300 -0.008 0.000 1.022 434 R HN 0.871 nan 8.270 nan 0.000 0.461 435 T N 1.392 115.999 114.554 0.088 0.000 2.847 435 T HA 0.332 4.718 4.350 0.060 0.000 0.279 435 T C -1.540 173.173 174.700 0.021 0.000 0.984 435 T CA -1.514 60.661 62.100 0.126 0.000 0.988 435 T CB 1.014 69.953 68.868 0.118 0.000 1.040 435 T HN 0.380 nan 8.240 nan 0.000 0.528 436 P HA -0.018 nan 4.420 nan 0.000 0.216 436 P C 1.403 178.683 177.300 -0.033 0.000 1.153 436 P CA 1.420 64.494 63.100 -0.044 0.000 0.858 436 P CB -0.323 31.339 31.700 -0.064 0.000 0.789 437 A N -1.246 121.560 122.820 -0.023 0.000 2.235 437 A HA 0.364 4.719 4.320 0.060 0.000 0.208 437 A C 1.621 179.178 177.584 -0.044 0.000 1.172 437 A CA 0.920 52.941 52.037 -0.026 0.000 0.786 437 A CB -1.315 17.677 19.000 -0.013 0.000 0.804 437 A HN 0.275 nan 8.150 nan 0.000 0.479 438 G N -0.869 107.893 108.800 -0.063 0.000 2.132 438 G HA2 -0.226 3.770 3.960 0.060 0.000 0.234 438 G HA3 -0.226 3.770 3.960 0.060 0.000 0.234 438 G C 0.007 174.789 174.900 -0.197 0.000 0.989 438 G CA 0.184 45.214 45.100 -0.116 0.000 0.676 438 G HN 0.515 nan 8.290 nan 0.000 0.522 439 N N -0.637 117.975 118.700 -0.147 0.000 2.566 439 N HA 0.746 5.522 4.740 0.060 0.000 0.299 439 N C -0.194 175.164 175.510 -0.254 0.000 1.277 439 N CA -0.234 52.721 53.050 -0.157 0.000 0.965 439 N CB 0.366 38.861 38.487 0.014 0.000 1.142 439 N HN 0.059 nan 8.380 nan 0.000 0.596 440 F N -0.268 119.721 119.950 0.065 0.000 2.458 440 F HA 0.568 5.130 4.527 0.059 0.000 0.330 440 F C 0.361 176.196 175.800 0.058 0.000 1.082 440 F CA -0.794 57.249 58.000 0.072 0.000 0.995 440 F CB 1.577 40.617 39.000 0.067 0.000 1.170 440 F HN -0.089 nan 8.300 nan 0.000 0.478 441 V N 1.567 121.621 119.914 0.233 0.000 2.851 441 V HA 0.490 4.646 4.120 0.060 0.000 0.307 441 V C -0.896 175.226 176.094 0.047 0.000 1.129 441 V CA -0.308 62.051 62.300 0.098 0.000 0.932 441 V CB 2.364 34.198 31.823 0.019 0.000 1.024 441 V HN 0.786 nan 8.190 nan 0.000 0.426 442 T N 7.733 122.284 114.554 -0.004 0.000 2.771 442 T HA 0.573 4.959 4.350 0.060 0.000 0.291 442 T C -0.292 174.347 174.700 -0.100 0.000 0.954 442 T CA -0.095 61.979 62.100 -0.043 0.000 1.045 442 T CB 0.690 69.519 68.868 -0.065 0.000 0.917 442 T HN 0.512 nan 8.240 nan 0.000 0.484 443 L N 3.569 124.739 121.223 -0.089 0.000 2.309 443 L HA 0.499 4.874 4.340 0.060 0.000 0.282 443 L C 0.676 177.474 176.870 -0.121 0.000 1.036 443 L CA -0.674 54.080 54.840 -0.144 0.000 0.806 443 L CB 1.235 43.187 42.059 -0.178 0.000 1.220 443 L HN 0.605 nan 8.230 nan 0.000 0.429 444 E N 1.548 121.669 120.200 -0.132 0.000 2.259 444 E HA 0.295 4.681 4.350 0.060 0.000 0.257 444 E C -0.430 176.099 176.600 -0.118 0.000 0.998 444 E CA -0.759 55.561 56.400 -0.133 0.000 0.866 444 E CB 1.067 30.685 29.700 -0.137 0.000 1.220 444 E HN 0.499 nan 8.360 nan 0.000 0.415 445 E N -0.502 119.629 120.200 -0.115 0.000 2.791 445 E HA -0.282 4.104 4.350 0.060 0.000 0.271 445 E C 0.461 176.989 176.600 -0.119 0.000 1.044 445 E CA 0.279 56.622 56.400 -0.094 0.000 0.814 445 E CB -1.809 27.850 29.700 -0.069 0.000 1.400 445 E HN 1.013 nan 8.360 nan 0.000 0.423 446 G N 0.265 108.962 108.800 -0.172 0.000 2.166 446 G HA2 -0.424 3.571 3.960 0.060 0.000 0.260 446 G HA3 -0.424 3.571 3.960 0.060 0.000 0.260 446 G C 0.795 175.631 174.900 -0.107 0.000 0.986 446 G CA 0.985 45.978 45.100 -0.179 0.000 0.683 446 G HN 0.393 nan 8.290 nan 0.000 0.527 447 K N 0.052 120.397 120.400 -0.092 0.000 2.280 447 K HA -0.010 4.345 4.320 0.060 0.000 0.202 447 K C 2.689 179.249 176.600 -0.068 0.000 1.047 447 K CA 0.890 57.134 56.287 -0.072 0.000 0.942 447 K CB -0.327 32.126 32.500 -0.078 0.000 0.739 447 K HN 0.421 nan 8.250 nan 0.000 0.457 448 G N 1.704 110.473 108.800 -0.053 0.000 2.479 448 G HA2 -0.248 3.748 3.960 0.060 0.000 0.220 448 G HA3 -0.248 3.748 3.960 0.060 0.000 0.220 448 G C 0.884 175.787 174.900 0.004 0.000 1.115 448 G CA 0.781 45.881 45.100 -0.000 0.000 0.757 448 G HN 0.223 nan 8.290 nan 0.000 0.560 449 D N 0.335 120.723 120.400 -0.019 0.000 2.178 449 D HA -0.025 4.651 4.640 0.060 0.000 0.201 449 D C 1.527 177.819 176.300 -0.013 0.000 0.980 449 D CA 0.266 54.255 54.000 -0.018 0.000 0.842 449 D CB -0.083 40.694 40.800 -0.038 0.000 0.948 449 D HN 0.279 nan 8.370 nan 0.000 0.472 450 L N 1.004 122.216 121.223 -0.019 0.000 2.464 450 L HA 0.059 4.435 4.340 0.060 0.000 0.264 450 L C 1.440 178.303 176.870 -0.012 0.000 1.199 450 L CA -0.155 54.677 54.840 -0.013 0.000 0.818 450 L CB 0.559 42.612 42.059 -0.009 0.000 1.102 450 L HN -0.217 nan 8.230 nan 0.000 0.473 451 E N 0.723 120.916 120.200 -0.012 0.000 2.437 451 E HA -0.019 4.366 4.350 0.060 0.000 0.189 451 E C 1.267 177.850 176.600 -0.030 0.000 1.054 451 E CA 0.097 56.489 56.400 -0.012 0.000 0.874 451 E CB 0.294 29.990 29.700 -0.007 0.000 1.011 451 E HN 0.584 nan 8.360 nan 0.000 0.474 452 E N -0.265 119.917 120.200 -0.030 0.000 2.118 452 E HA -0.158 4.228 4.350 0.060 0.000 0.195 452 E C 0.298 176.773 176.600 -0.208 0.000 0.992 452 E CA 1.150 57.494 56.400 -0.094 0.000 0.804 452 E CB 0.051 29.722 29.700 -0.048 0.000 0.741 452 E HN 0.213 nan 8.360 nan 0.000 0.458 453 Y N -0.212 119.964 120.300 -0.207 0.000 2.698 453 Y HA 0.423 5.009 4.550 0.059 0.000 0.349 453 Y C 1.322 177.145 175.900 -0.128 0.000 1.242 453 Y CA -0.399 57.568 58.100 -0.221 0.000 1.341 453 Y CB -0.243 37.966 38.460 -0.418 0.000 1.558 453 Y HN -0.143 nan 8.280 nan 0.000 0.649 454 G N -0.664 108.274 108.800 0.229 0.000 2.489 454 G HA2 0.175 4.170 3.960 0.060 0.000 0.271 454 G HA3 0.175 4.170 3.960 0.060 0.000 0.271 454 G C -0.795 174.297 174.900 0.319 0.000 1.427 454 G CA -0.579 44.672 45.100 0.252 0.000 1.057 454 G HN 0.459 nan 8.290 nan 0.000 0.532 455 Q N -0.507 119.421 119.800 0.213 0.000 2.394 455 Q HA 0.074 4.450 4.340 0.060 0.000 0.248 455 Q C -0.597 175.456 176.000 0.088 0.000 0.992 455 Q CA -0.492 55.401 55.803 0.150 0.000 0.888 455 Q CB 0.677 29.458 28.738 0.072 0.000 1.257 455 Q HN 0.453 nan 8.270 nan 0.000 0.462 456 D N 2.315 122.692 120.400 -0.039 0.000 2.450 456 D HA -0.040 4.636 4.640 0.060 0.000 0.247 456 D C 0.738 176.879 176.300 -0.264 0.000 1.162 456 D CA 0.425 54.241 54.000 -0.306 0.000 0.879 456 D CB 0.659 41.344 40.800 -0.192 0.000 1.163 456 D HN 0.540 nan 8.370 nan 0.000 0.472 457 L N 3.153 124.226 121.223 -0.251 0.000 2.478 457 L HA 0.029 4.404 4.340 0.060 0.000 0.223 457 L C 0.813 177.567 176.870 -0.192 0.000 1.140 457 L CA 0.188 54.954 54.840 -0.123 0.000 0.842 457 L CB -0.327 41.772 42.059 0.067 0.000 0.953 457 L HN 0.291 nan 8.230 nan 0.000 0.452 458 L N -0.543 120.548 121.223 -0.220 0.000 2.371 458 L HA 0.192 4.568 4.340 0.060 0.000 0.272 458 L C -0.494 176.219 176.870 -0.263 0.000 1.124 458 L CA -0.197 54.548 54.840 -0.157 0.000 0.816 458 L CB 0.500 42.507 42.059 -0.086 0.000 1.129 458 L HN 0.045 nan 8.230 nan 0.000 0.448 459 H N -0.421 118.655 119.070 0.009 0.000 2.622 459 H HA 0.274 4.865 4.556 0.059 0.000 0.363 459 H C -0.446 174.922 175.328 0.066 0.000 1.151 459 H CA -0.636 55.437 56.048 0.042 0.000 1.184 459 H CB 1.653 31.452 29.762 0.061 0.000 1.643 459 H HN 0.471 nan 8.280 nan 0.000 0.531 460 T N 2.431 117.093 114.554 0.179 0.000 2.793 460 T HA 0.069 4.455 4.350 0.060 0.000 0.289 460 T C 1.391 176.183 174.700 0.152 0.000 0.956 460 T CA 0.198 62.386 62.100 0.147 0.000 1.177 460 T CB 0.016 68.949 68.868 0.107 0.000 0.897 460 T HN 0.567 nan 8.240 nan 0.000 0.533 461 V N 1.439 121.455 119.914 0.171 0.000 3.635 461 V HA 0.551 4.707 4.120 0.060 0.000 0.266 461 V C 0.039 176.256 176.094 0.205 0.000 1.316 461 V CA -0.067 62.333 62.300 0.166 0.000 1.060 461 V CB -0.322 31.617 31.823 0.192 0.000 0.820 461 V HN 0.662 nan 8.190 nan 0.000 0.447 462 F N 1.006 120.976 119.950 0.033 0.000 2.588 462 F HA 0.749 5.312 4.527 0.060 0.000 0.314 462 F C -0.857 174.960 175.800 0.029 0.000 1.134 462 F CA -0.750 57.262 58.000 0.020 0.000 0.961 462 F CB 1.742 40.745 39.000 0.004 0.000 1.239 462 F HN -0.045 nan 8.300 nan 0.000 0.448 463 K N 4.810 125.006 120.400 -0.339 0.000 2.565 463 K HA 0.322 4.678 4.320 0.060 0.000 0.251 463 K C -0.714 175.677 176.600 -0.348 0.000 0.956 463 K CA -0.624 55.553 56.287 -0.183 0.000 0.809 463 K CB 1.331 33.803 32.500 -0.046 0.000 1.267 463 K HN 0.871 nan 8.250 nan 0.000 0.438 464 N N 2.606 121.190 118.700 -0.194 0.000 2.716 464 N HA -0.270 4.505 4.740 0.060 0.000 0.250 464 N C 0.375 175.814 175.510 -0.118 0.000 1.033 464 N CA 0.791 53.771 53.050 -0.117 0.000 0.727 464 N CB -0.754 37.718 38.487 -0.026 0.000 0.950 464 N HN 1.039 nan 8.380 nan 0.000 0.541 465 G N -1.153 107.408 108.800 -0.398 0.000 2.175 465 G HA2 -0.313 3.683 3.960 0.060 0.000 0.244 465 G HA3 -0.313 3.683 3.960 0.060 0.000 0.244 465 G C -0.158 174.516 174.900 -0.376 0.000 0.982 465 G CA 0.452 45.415 45.100 -0.229 0.000 0.641 465 G HN 0.408 nan 8.290 nan 0.000 0.527 466 K N 0.527 120.549 120.400 -0.630 0.000 2.324 466 K HA 0.598 4.953 4.320 0.060 0.000 0.253 466 K C 0.350 176.699 176.600 -0.418 0.000 0.932 466 K CA -0.558 55.514 56.287 -0.358 0.000 0.799 466 K CB 3.049 35.446 32.500 -0.171 0.000 1.154 466 K HN 0.588 nan 8.250 nan 0.000 0.425 467 V N 0.187 120.009 119.914 -0.153 0.000 2.508 467 V HA 0.149 4.305 4.120 0.060 0.000 0.281 467 V C 0.805 176.870 176.094 -0.049 0.000 1.041 467 V CA 0.145 62.431 62.300 -0.022 0.000 1.016 467 V CB 0.664 32.518 31.823 0.052 0.000 0.984 467 V HN 0.985 nan 8.190 nan 0.000 0.478 468 T N 0.464 115.002 114.554 -0.027 0.000 3.010 468 T HA 0.356 4.742 4.350 0.060 0.000 0.257 468 T C 0.379 175.052 174.700 -0.044 0.000 1.020 468 T CA 0.157 62.235 62.100 -0.036 0.000 0.938 468 T CB 0.022 68.876 68.868 -0.023 0.000 1.049 468 T HN 0.755 nan 8.240 nan 0.000 0.522 469 K N 0.793 121.162 120.400 -0.053 0.000 2.589 469 K HA 0.602 4.958 4.320 0.060 0.000 0.253 469 K C -1.732 174.749 176.600 -0.199 0.000 0.974 469 K CA -0.210 55.990 56.287 -0.147 0.000 0.835 469 K CB 2.017 34.439 32.500 -0.130 0.000 1.272 469 K HN 0.020 nan 8.250 nan 0.000 0.444 470 S N 2.525 118.038 115.700 -0.313 0.000 2.600 470 S HA 0.678 5.183 4.470 0.060 0.000 0.300 470 S C -1.549 172.786 174.600 -0.442 0.000 1.087 470 S CA -0.552 57.509 58.200 -0.232 0.000 0.965 470 S CB 0.664 63.804 63.200 -0.099 0.000 1.089 470 S HN 0.436 nan 8.310 nan 0.000 0.496 471 Y N 0.877 121.253 120.300 0.126 0.000 2.442 471 Y HA 0.448 5.035 4.550 0.061 0.000 0.344 471 Y C 0.629 176.684 175.900 0.257 0.000 0.976 471 Y CA -0.820 57.384 58.100 0.173 0.000 1.040 471 Y CB 1.679 40.263 38.460 0.207 0.000 1.228 471 Y HN 0.710 nan 8.280 nan 0.000 0.451 472 S N 1.507 117.416 115.700 0.349 0.000 2.645 472 S HA 0.166 4.672 4.470 0.060 0.000 0.266 472 S C 0.520 175.353 174.600 0.388 0.000 1.258 472 S CA -0.423 57.979 58.200 0.335 0.000 0.990 472 S CB 0.547 63.875 63.200 0.214 0.000 0.967 472 S HN 0.665 nan 8.310 nan 0.000 0.556 473 F N 0.856 120.933 119.950 0.212 0.000 2.407 473 F HA 0.049 4.610 4.527 0.058 0.000 0.299 473 F C 1.686 177.501 175.800 0.026 0.000 1.097 473 F CA 1.107 59.155 58.000 0.080 0.000 1.422 473 F CB -0.285 38.741 39.000 0.043 0.000 1.067 473 F HN 0.616 nan 8.300 nan 0.000 0.539 474 D N 0.174 120.647 120.400 0.121 0.000 2.144 474 D HA -0.143 4.532 4.640 0.060 0.000 0.200 474 D C 2.018 178.312 176.300 -0.011 0.000 0.978 474 D CA 1.211 55.230 54.000 0.032 0.000 0.833 474 D CB -0.194 40.654 40.800 0.080 0.000 0.961 474 D HN 0.466 nan 8.370 nan 0.000 0.470 475 E N 0.353 120.585 120.200 0.054 0.000 2.072 475 E HA -0.068 4.318 4.350 0.060 0.000 0.190 475 E C 2.358 178.955 176.600 -0.005 0.000 0.982 475 E CA 0.354 56.801 56.400 0.077 0.000 0.803 475 E CB 0.071 29.898 29.700 0.212 0.000 0.755 475 E HN 0.275 nan 8.360 nan 0.000 0.453 476 I N 1.050 121.568 120.570 -0.085 0.000 2.179 476 I HA -0.288 3.918 4.170 0.060 0.000 0.242 476 I C 2.560 178.475 176.117 -0.336 0.000 1.088 476 I CA 1.229 62.396 61.300 -0.222 0.000 1.357 476 I CB -0.216 37.566 38.000 -0.364 0.000 1.051 476 I HN 0.016 nan 8.210 nan 0.000 0.409 477 R N 0.549 120.768 120.500 -0.469 0.000 2.091 477 R HA -0.206 4.170 4.340 0.060 0.000 0.238 477 R C 2.388 178.546 176.300 -0.238 0.000 1.136 477 R CA 1.354 57.206 56.100 -0.414 0.000 0.959 477 R CB -0.346 29.716 30.300 -0.397 0.000 0.856 477 R HN 0.301 nan 8.270 nan 0.000 0.437 478 K N 1.001 121.307 120.400 -0.156 0.000 2.032 478 K HA -0.165 4.190 4.320 0.060 0.000 0.209 478 K C 1.543 178.089 176.600 -0.090 0.000 1.048 478 K CA 1.828 58.059 56.287 -0.093 0.000 0.927 478 K CB -0.126 32.352 32.500 -0.037 0.000 0.712 478 K HN 0.254 nan 8.250 nan 0.000 0.441 479 N N -0.277 118.381 118.700 -0.070 0.000 2.223 479 N HA -0.123 4.653 4.740 0.060 0.000 0.185 479 N C 1.192 176.632 175.510 -0.116 0.000 1.016 479 N CA 0.811 53.822 53.050 -0.064 0.000 0.863 479 N CB 0.001 38.537 38.487 0.081 0.000 0.983 479 N HN 0.191 nan 8.380 nan 0.000 0.429 480 A N 0.541 123.280 122.820 -0.135 0.000 2.337 480 A HA 0.089 4.444 4.320 0.060 0.000 0.227 480 A C 0.388 177.878 177.584 -0.156 0.000 1.259 480 A CA -0.197 51.753 52.037 -0.144 0.000 0.870 480 A CB 0.064 18.952 19.000 -0.188 0.000 0.927 480 A HN 0.263 nan 8.150 nan 0.000 0.497 481 Q N 0.010 119.721 119.800 -0.148 0.000 2.386 481 Q HA 0.275 4.651 4.340 0.060 0.000 0.282 481 Q C -0.451 175.477 176.000 -0.119 0.000 1.050 481 Q CA 0.197 55.915 55.803 -0.142 0.000 0.918 481 Q CB 0.582 29.250 28.738 -0.117 0.000 1.266 481 Q HN 0.532 nan 8.270 nan 0.000 0.423 482 L N 2.015 123.165 121.223 -0.120 0.000 2.436 482 L HA 0.039 4.415 4.340 0.060 0.000 0.265 482 L C 1.436 178.261 176.870 -0.074 0.000 1.168 482 L CA -0.658 54.127 54.840 -0.092 0.000 0.815 482 L CB 0.223 42.225 42.059 -0.095 0.000 1.109 482 L HN 0.690 nan 8.230 nan 0.000 0.462 483 N N 1.920 120.585 118.700 -0.058 0.000 2.058 483 N HA -0.085 4.691 4.740 0.060 0.000 0.191 483 N C 0.646 176.128 175.510 -0.047 0.000 1.037 483 N CA 0.821 53.842 53.050 -0.048 0.000 0.848 483 N CB -0.352 38.112 38.487 -0.037 0.000 1.021 483 N HN 0.481 nan 8.380 nan 0.000 0.422 484 I N 2.751 123.294 120.570 -0.045 0.000 3.431 484 I HA -0.265 3.941 4.170 0.060 0.000 0.303 484 I C 0.925 177.019 176.117 -0.038 0.000 1.138 484 I CA 0.692 61.968 61.300 -0.041 0.000 1.939 484 I CB -1.153 36.822 38.000 -0.042 0.000 1.175 484 I HN 0.383 nan 8.210 nan 0.000 0.415 485 E N 0.000 120.180 120.200 -0.033 0.000 2.725 485 E HA 0.000 4.386 4.350 0.060 0.000 0.291 485 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 485 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440