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 1qgn_1_H DATA FIRST_RESID 48 DATA SEQUENCE MKYASFLNSD GSVAIHAGER LGRGIVTDAI TTPVVNTSAY FFNKTSELID DATA SEQUENCE FKEKRRASFE YGRYGNPTTV VLEEKISALE GAESTLLMAS GMCASTVMLL DATA SEQUENCE ALVPAGGHIV TTTDCYRKTR IFIETILPKM GITATVIDPA DVGALELALN DATA SEQUENCE QKKVNLFFTE SPTNPFLRCV DIELVSKLCH EKGALVCIDG TFATPLNQKA DATA SEQUENCE LALGADLVLH SATKFLGGHN DVLAGCISGP LKLVSEIRNL HHILGGALNP DATA SEQUENCE NAAYLIIRGM KTLHLRVQQQ NSTALRMAEI LEAHPKVRHV YYPGLQSHPE DATA SEQUENCE HHIAKKQMTG FGGAVSFEVD GDLLTTAKFV DALKIPYIAP SFGGCESIVD DATA SEQUENCE QPAIMSYWDL SQSDRAKYGI MDNLVRFSFG VEDFDDLKAD ILQALDSI 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 48 M HA 0.000 nan 4.480 nan 0.000 0.227 48 M C 0.000 176.306 176.300 0.010 0.000 1.140 48 M CA 0.000 55.304 55.300 0.007 0.000 0.988 48 M CB 0.000 nan 32.600 nan 0.000 1.302 49 K N -0.498 119.904 120.400 0.004 0.000 2.433 49 K HA 0.864 5.184 4.320 0.000 0.000 0.252 49 K C 0.048 176.666 176.600 0.030 0.000 1.015 49 K CA 0.034 56.329 56.287 0.014 0.000 0.860 49 K CB 0.930 33.420 32.500 -0.016 0.000 1.359 49 K HN 2.020 nan 8.250 nan 0.000 0.452 50 Y N 0.985 121.229 120.300 -0.094 0.000 2.196 50 Y HA 0.403 4.953 4.550 -0.000 0.000 0.265 50 Y C 1.040 176.839 175.900 -0.168 0.000 1.076 50 Y CA 1.955 59.990 58.100 -0.108 0.000 1.070 50 Y CB -0.066 38.328 38.460 -0.110 0.000 1.009 50 Y HN 0.821 nan 8.280 nan 0.000 0.473 51 A N -0.665 121.951 122.820 -0.341 0.000 2.340 51 A HA 0.460 4.780 4.320 0.000 0.000 0.331 51 A C 0.981 178.277 177.584 -0.480 0.000 1.140 51 A CA 0.046 51.686 52.037 -0.660 0.000 0.801 51 A CB 0.659 18.823 19.000 -1.394 0.000 1.234 51 A HN 0.514 nan 8.150 nan 0.000 0.469 52 S N 0.439 115.938 115.700 -0.336 0.000 2.461 52 S HA -0.073 4.397 4.470 0.000 0.000 0.228 52 S C 0.964 175.515 174.600 -0.082 0.000 1.005 52 S CA 1.328 59.447 58.200 -0.134 0.000 0.942 52 S CB -0.637 62.551 63.200 -0.020 0.000 0.776 52 S HN 1.138 nan 8.310 nan 0.000 0.514 53 F N 0.579 120.511 119.950 -0.031 0.000 2.732 53 F HA 0.580 5.108 4.527 0.000 0.000 0.303 53 F C 0.052 175.841 175.800 -0.019 0.000 1.110 53 F CA -0.980 57.004 58.000 -0.028 0.000 1.355 53 F CB -0.239 38.736 39.000 -0.042 0.000 1.081 53 F HN -0.000 nan 8.300 nan 0.000 0.565 54 L N 2.317 123.336 121.223 -0.339 0.000 2.366 54 L HA 0.398 4.738 4.340 0.000 0.000 0.266 54 L C 0.089 176.897 176.870 -0.103 0.000 1.010 54 L CA -0.270 54.458 54.840 -0.186 0.000 0.879 54 L CB 0.979 42.876 42.059 -0.271 0.000 1.228 54 L HN 0.129 nan 8.230 nan 0.000 0.439 55 N N 0.464 119.140 118.700 -0.039 0.000 2.236 55 N HA 0.021 4.761 4.740 0.000 0.000 0.196 55 N C 0.316 175.814 175.510 -0.019 0.000 1.114 55 N CA 0.069 53.102 53.050 -0.027 0.000 0.859 55 N CB 1.343 39.824 38.487 -0.009 0.000 0.982 55 N HN 0.430 nan 8.380 nan 0.000 0.493 56 S N 0.246 115.935 115.700 -0.018 0.000 2.482 56 S HA 0.241 4.711 4.470 0.000 0.000 0.303 56 S C 0.431 175.005 174.600 -0.044 0.000 1.091 56 S CA -0.557 57.632 58.200 -0.019 0.000 1.057 56 S CB 1.678 64.878 63.200 -0.000 0.000 1.031 56 S HN -0.138 nan 8.310 nan 0.000 0.485 57 D N 3.874 124.246 120.400 -0.046 0.000 2.203 57 D HA -0.058 4.582 4.640 0.000 0.000 0.199 57 D C 1.908 178.124 176.300 -0.139 0.000 0.997 57 D CA 1.803 55.761 54.000 -0.070 0.000 0.863 57 D CB -0.541 40.231 40.800 -0.047 0.000 0.928 57 D HN 0.766 nan 8.370 nan 0.000 0.458 58 G N -0.128 108.565 108.800 -0.177 0.000 2.404 58 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 58 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 58 G C 1.858 176.496 174.900 -0.435 0.000 1.174 58 G CA 0.887 45.661 45.100 -0.544 0.000 0.780 58 G HN 0.241 nan 8.290 nan 0.000 0.537 59 S N -0.163 115.442 115.700 -0.159 0.000 2.399 59 S HA -0.066 4.405 4.470 0.000 0.000 0.231 59 S C 2.447 177.055 174.600 0.014 0.000 1.022 59 S CA 0.959 59.154 58.200 -0.010 0.000 0.983 59 S CB -0.069 63.154 63.200 0.037 0.000 0.803 59 S HN 0.178 nan 8.310 nan 0.000 0.480 60 V N 1.770 121.646 119.914 -0.064 0.000 2.283 60 V HA -0.095 4.025 4.120 0.000 0.000 0.243 60 V C 2.625 178.642 176.094 -0.128 0.000 1.039 60 V CA 1.519 63.773 62.300 -0.076 0.000 1.016 60 V CB -1.141 30.635 31.823 -0.078 0.000 0.650 60 V HN 0.515 nan 8.190 nan 0.000 0.449 61 A N -0.363 122.364 122.820 -0.155 0.000 2.032 61 A HA -0.204 4.116 4.320 0.000 0.000 0.221 61 A C 2.134 179.619 177.584 -0.164 0.000 1.165 61 A CA 1.995 53.937 52.037 -0.158 0.000 0.645 61 A CB -0.517 18.390 19.000 -0.156 0.000 0.807 61 A HN 0.556 nan 8.150 nan 0.000 0.453 62 I N -2.413 118.055 120.570 -0.171 0.000 2.364 62 I HA -0.097 4.073 4.170 0.000 0.000 0.241 62 I C 2.103 178.045 176.117 -0.292 0.000 1.082 62 I CA 1.200 62.368 61.300 -0.220 0.000 1.401 62 I CB -0.316 37.550 38.000 -0.224 0.000 1.126 62 I HN 0.356 nan 8.210 nan 0.000 0.429 63 H N 0.513 119.531 119.070 -0.087 0.000 2.563 63 H HA 0.349 4.905 4.556 -0.000 0.000 0.264 63 H C 0.903 176.061 175.328 -0.283 0.000 0.957 63 H CA 0.137 56.146 56.048 -0.064 0.000 1.173 63 H CB 0.050 29.866 29.762 0.090 0.000 1.420 63 H HN 0.210 nan 8.280 nan 0.000 0.551 64 A N 0.833 123.427 122.820 -0.377 0.000 2.546 64 A HA 0.376 4.696 4.320 0.000 0.000 0.243 64 A C 1.632 178.796 177.584 -0.699 0.000 1.063 64 A CA 0.799 52.263 52.037 -0.955 0.000 0.757 64 A CB -0.731 17.941 19.000 -0.547 0.000 0.991 64 A HN 0.694 nan 8.150 nan 0.000 0.503 65 G N 1.754 110.026 108.800 -0.880 0.000 2.179 65 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 65 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 65 G C 0.351 175.221 174.900 -0.051 0.000 0.977 65 G CA 0.971 45.926 45.100 -0.242 0.000 0.641 65 G HN 0.819 nan 8.290 nan 0.000 0.533 66 E N -1.754 118.435 120.200 -0.017 0.000 3.454 66 E HA 0.180 4.530 4.350 0.000 0.000 0.208 66 E C 2.031 178.760 176.600 0.216 0.000 1.153 66 E CA -0.115 56.341 56.400 0.093 0.000 1.553 66 E CB -0.080 29.639 29.700 0.032 0.000 1.423 66 E HN 0.082 nan 8.360 nan 0.000 0.662 67 R N 1.695 122.383 120.500 0.313 0.000 2.140 67 R HA -0.101 4.239 4.340 0.000 0.000 0.250 67 R C 1.765 178.257 176.300 0.320 0.000 1.150 67 R CA 1.552 57.885 56.100 0.388 0.000 0.966 67 R CB -0.480 30.129 30.300 0.516 0.000 0.869 67 R HN 0.186 nan 8.270 nan 0.000 0.445 68 L N -1.331 120.116 121.223 0.374 0.000 2.607 68 L HA 0.332 4.672 4.340 0.000 0.000 0.228 68 L C 0.539 177.496 176.870 0.146 0.000 1.123 68 L CA 0.129 55.085 54.840 0.194 0.000 0.890 68 L CB 0.222 42.284 42.059 0.006 0.000 1.103 68 L HN 0.415 nan 8.230 nan 0.000 0.468 69 G N -0.304 108.601 108.800 0.175 0.000 2.312 69 G HA2 0.032 3.992 3.960 0.000 0.000 0.347 69 G HA3 0.032 3.992 3.960 0.000 0.000 0.347 69 G C -0.465 174.508 174.900 0.122 0.000 1.564 69 G CA -0.717 44.453 45.100 0.118 0.000 0.981 69 G HN -0.059 nan 8.290 nan 0.000 0.678 70 R N -0.430 120.122 120.500 0.087 0.000 2.412 70 R HA 0.438 4.778 4.340 0.000 0.000 0.212 70 R C 1.947 178.285 176.300 0.064 0.000 0.878 70 R CA 1.470 57.618 56.100 0.079 0.000 1.022 70 R CB 0.491 30.834 30.300 0.071 0.000 1.265 70 R HN 2.002 nan 8.270 nan 0.000 0.620 71 G N 0.782 109.608 108.800 0.043 0.000 2.399 71 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 71 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 71 G C -0.084 174.822 174.900 0.010 0.000 1.096 71 G CA -0.019 45.092 45.100 0.017 0.000 0.650 71 G HN 0.211 nan 8.290 nan 0.000 0.512 72 I N 3.595 124.185 120.570 0.034 0.000 2.316 72 I HA 0.476 4.646 4.170 0.000 0.000 0.286 72 I C 0.911 177.046 176.117 0.031 0.000 1.107 72 I CA -0.516 60.803 61.300 0.033 0.000 1.219 72 I CB 0.274 38.307 38.000 0.055 0.000 1.455 72 I HN 0.077 nan 8.210 nan 0.000 0.498 73 V N 7.672 127.598 119.914 0.020 0.000 2.584 73 V HA 0.124 4.244 4.120 0.000 0.000 0.303 73 V C 0.628 176.737 176.094 0.024 0.000 1.035 73 V CA 0.486 62.799 62.300 0.022 0.000 1.172 73 V CB -0.126 31.706 31.823 0.014 0.000 0.896 73 V HN 0.869 nan 8.190 nan 0.000 0.486 74 T N 1.039 115.610 114.554 0.029 0.000 2.802 74 T HA 0.388 4.738 4.350 0.000 0.000 0.311 74 T C -0.325 174.392 174.700 0.030 0.000 1.405 74 T CA -0.428 61.688 62.100 0.027 0.000 1.016 74 T CB 1.891 70.775 68.868 0.028 0.000 1.352 74 T HN 0.683 nan 8.240 nan 0.000 0.498 75 D N -0.586 119.829 120.400 0.025 0.000 2.424 75 D HA 0.410 5.050 4.640 0.000 0.000 0.220 75 D C 0.616 176.932 176.300 0.028 0.000 1.150 75 D CA -0.433 53.583 54.000 0.026 0.000 0.831 75 D CB -0.095 40.716 40.800 0.020 0.000 0.981 75 D HN 0.782 nan 8.370 nan 0.000 0.500 76 A N 0.223 123.061 122.820 0.030 0.000 2.286 76 A HA 0.522 4.842 4.320 0.000 0.000 0.286 76 A C 1.181 178.791 177.584 0.043 0.000 1.097 76 A CA -0.629 51.427 52.037 0.031 0.000 0.821 76 A CB 0.575 19.590 19.000 0.025 0.000 1.076 76 A HN 0.113 nan 8.150 nan 0.000 0.490 77 I N 0.007 120.603 120.570 0.044 0.000 2.406 77 I HA -0.055 4.115 4.170 0.000 0.000 0.249 77 I C 1.610 177.761 176.117 0.055 0.000 1.122 77 I CA 1.523 62.855 61.300 0.053 0.000 1.431 77 I CB -0.075 37.953 38.000 0.048 0.000 1.087 77 I HN 0.830 nan 8.210 nan 0.000 0.424 78 T N -2.300 112.291 114.554 0.063 0.000 2.912 78 T HA 0.275 4.625 4.350 0.000 0.000 0.280 78 T C 0.190 174.950 174.700 0.099 0.000 0.989 78 T CA -0.594 61.562 62.100 0.093 0.000 0.995 78 T CB 1.368 70.326 68.868 0.150 0.000 1.077 78 T HN -0.131 nan 8.240 nan 0.000 0.531 79 T N 3.695 118.337 114.554 0.147 0.000 2.832 79 T HA 0.450 4.800 4.350 0.000 0.000 0.296 79 T C -2.337 172.419 174.700 0.094 0.000 0.968 79 T CA -0.609 61.566 62.100 0.125 0.000 1.107 79 T CB 0.548 69.498 68.868 0.137 0.000 0.916 79 T HN 0.537 nan 8.240 nan 0.000 0.517 80 P HA 0.281 nan 4.420 nan 0.000 0.280 80 P C -0.864 176.409 177.300 -0.045 0.000 1.244 80 P CA -0.558 62.521 63.100 -0.034 0.000 0.784 80 P CB 0.477 32.169 31.700 -0.012 0.000 0.913 81 V N 4.133 123.968 119.914 -0.133 0.000 2.427 81 V HA 0.070 4.190 4.120 0.000 0.000 0.268 81 V C 0.470 176.527 176.094 -0.062 0.000 1.046 81 V CA -0.266 61.969 62.300 -0.108 0.000 0.970 81 V CB 0.883 32.591 31.823 -0.193 0.000 1.001 81 V HN 0.257 nan 8.190 nan 0.000 0.476 82 V N 5.800 125.700 119.914 -0.023 0.000 2.288 82 V HA 0.255 4.375 4.120 0.000 0.000 0.266 82 V C 0.538 176.609 176.094 -0.037 0.000 1.048 82 V CA -0.518 61.776 62.300 -0.009 0.000 0.842 82 V CB 0.652 32.505 31.823 0.051 0.000 1.064 82 V HN 0.813 nan 8.190 nan 0.000 0.472 83 N N 3.513 122.178 118.700 -0.059 0.000 2.807 83 N HA 0.189 4.929 4.740 0.000 0.000 0.259 83 N C -0.077 175.369 175.510 -0.106 0.000 1.149 83 N CA 0.179 53.181 53.050 -0.079 0.000 1.042 83 N CB 1.220 39.664 38.487 -0.071 0.000 1.367 83 N HN 0.635 nan 8.380 nan 0.000 0.516 84 T N -1.112 113.347 114.554 -0.158 0.000 2.909 84 T HA 0.265 4.615 4.350 0.000 0.000 0.299 84 T C 0.933 175.441 174.700 -0.319 0.000 1.073 84 T CA -0.580 61.374 62.100 -0.243 0.000 0.999 84 T CB 0.978 69.635 68.868 -0.352 0.000 1.098 84 T HN 0.266 nan 8.240 nan 0.000 0.477 85 S N 1.901 117.428 115.700 -0.288 0.000 2.511 85 S HA 0.649 5.119 4.470 0.000 0.000 0.214 85 S C 0.591 174.986 174.600 -0.341 0.000 0.997 85 S CA 0.147 58.159 58.200 -0.312 0.000 0.908 85 S CB 0.232 63.334 63.200 -0.164 0.000 0.803 85 S HN 1.085 nan 8.310 nan 0.000 0.504 86 A N 0.228 122.840 122.820 -0.347 0.000 2.587 86 A HA 0.752 5.072 4.320 0.000 0.000 0.293 86 A C -1.974 175.319 177.584 -0.485 0.000 1.087 86 A CA -0.849 51.068 52.037 -0.201 0.000 0.692 86 A CB 0.836 19.897 19.000 0.102 0.000 1.291 86 A HN 0.311 nan 8.150 nan 0.000 0.407 87 Y N 0.135 120.469 120.300 0.057 0.000 2.393 87 Y HA 0.600 5.150 4.550 0.000 0.000 0.341 87 Y C 0.007 175.832 175.900 -0.126 0.000 0.988 87 Y CA -0.681 57.354 58.100 -0.109 0.000 1.078 87 Y CB 1.560 39.872 38.460 -0.247 0.000 1.203 87 Y HN 0.733 nan 8.280 nan 0.000 0.453 88 F N 0.224 120.116 119.950 -0.097 0.000 2.457 88 F HA 0.885 5.412 4.527 0.000 0.000 0.330 88 F C -1.537 174.076 175.800 -0.312 0.000 1.069 88 F CA -1.798 56.170 58.000 -0.054 0.000 1.009 88 F CB 0.782 39.791 39.000 0.016 0.000 1.276 88 F HN 0.158 nan 8.300 nan 0.000 0.492 89 F N 0.690 120.816 119.950 0.292 0.000 2.546 89 F HA 0.417 4.944 4.527 -0.000 0.000 0.320 89 F C 1.061 177.037 175.800 0.293 0.000 1.076 89 F CA -0.982 57.111 58.000 0.155 0.000 0.928 89 F CB 1.533 40.586 39.000 0.087 0.000 1.189 89 F HN 0.478 nan 8.300 nan 0.000 0.465 90 N N 1.387 120.305 118.700 0.363 0.000 2.188 90 N HA -0.080 4.660 4.740 0.000 0.000 0.184 90 N C -0.377 175.254 175.510 0.203 0.000 1.018 90 N CA 1.077 54.294 53.050 0.278 0.000 0.858 90 N CB 0.093 38.695 38.487 0.192 0.000 0.989 90 N HN 0.611 nan 8.380 nan 0.000 0.426 91 K N -2.043 118.476 120.400 0.198 0.000 2.568 91 K HA 0.355 4.675 4.320 0.000 0.000 0.273 91 K C 0.102 176.771 176.600 0.115 0.000 0.951 91 K CA -0.597 55.769 56.287 0.132 0.000 0.854 91 K CB 0.866 33.423 32.500 0.094 0.000 1.424 91 K HN -0.367 nan 8.250 nan 0.000 0.427 92 T N 0.184 114.779 114.554 0.068 0.000 2.721 92 T HA -0.296 4.054 4.350 0.000 0.000 0.268 92 T C 1.892 176.607 174.700 0.026 0.000 1.038 92 T CA 2.399 64.514 62.100 0.026 0.000 1.145 92 T CB -0.338 68.538 68.868 0.013 0.000 0.858 92 T HN 0.755 nan 8.240 nan 0.000 0.459 93 S N 1.692 117.420 115.700 0.047 0.000 2.359 93 S HA -0.243 4.227 4.470 0.000 0.000 0.223 93 S C 1.947 176.588 174.600 0.069 0.000 1.039 93 S CA 1.781 60.009 58.200 0.047 0.000 1.042 93 S CB -0.436 62.793 63.200 0.050 0.000 0.915 93 S HN 0.672 nan 8.310 nan 0.000 0.439 94 E N 0.551 120.818 120.200 0.111 0.000 2.204 94 E HA -0.080 4.271 4.350 0.000 0.000 0.194 94 E C 2.080 178.813 176.600 0.222 0.000 0.989 94 E CA 1.049 57.551 56.400 0.171 0.000 0.824 94 E CB -0.330 29.495 29.700 0.207 0.000 0.756 94 E HN 0.519 nan 8.360 nan 0.000 0.477 95 L N 1.070 122.347 121.223 0.090 0.000 2.083 95 L HA -0.138 4.202 4.340 0.000 0.000 0.209 95 L C 1.964 178.826 176.870 -0.013 0.000 1.083 95 L CA 1.517 56.234 54.840 -0.206 0.000 0.752 95 L CB -0.179 41.601 42.059 -0.464 0.000 0.899 95 L HN 0.074 nan 8.230 nan 0.000 0.433 96 I N -0.498 120.071 120.570 -0.002 0.000 2.202 96 I HA -0.253 3.917 4.170 0.000 0.000 0.242 96 I C 2.124 178.252 176.117 0.018 0.000 1.091 96 I CA 1.197 62.492 61.300 -0.008 0.000 1.368 96 I CB -0.551 37.443 38.000 -0.009 0.000 1.058 96 I HN 0.262 nan 8.210 nan 0.000 0.410 97 D N 0.897 121.338 120.400 0.068 0.000 2.127 97 D HA -0.272 4.368 4.640 0.000 0.000 0.190 97 D C 1.926 178.286 176.300 0.099 0.000 1.000 97 D CA 1.600 55.647 54.000 0.079 0.000 0.839 97 D CB -0.532 40.334 40.800 0.109 0.000 0.955 97 D HN 0.302 nan 8.370 nan 0.000 0.446 98 F N 1.879 121.861 119.950 0.053 0.000 2.120 98 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 98 F C 1.864 177.683 175.800 0.032 0.000 1.095 98 F CA 1.392 59.437 58.000 0.076 0.000 1.249 98 F CB -0.079 39.053 39.000 0.220 0.000 0.995 98 F HN -0.214 nan 8.300 nan 0.000 0.480 99 K N 0.745 120.915 120.400 -0.383 0.000 2.280 99 K HA -0.104 4.217 4.320 0.000 0.000 0.202 99 K C 1.151 177.569 176.600 -0.303 0.000 1.047 99 K CA 1.259 57.258 56.287 -0.481 0.000 0.942 99 K CB -0.434 31.931 32.500 -0.225 0.000 0.739 99 K HN 0.557 nan 8.250 nan 0.000 0.457 100 E N 0.724 120.816 120.200 -0.179 0.000 2.437 100 E HA 0.047 4.397 4.350 0.000 0.000 0.195 100 E C -0.539 176.004 176.600 -0.095 0.000 1.029 100 E CA -0.241 56.091 56.400 -0.113 0.000 0.948 100 E CB 0.304 29.967 29.700 -0.061 0.000 1.082 100 E HN -0.068 nan 8.360 nan 0.000 0.456 101 K N 0.432 120.748 120.400 -0.139 0.000 3.016 101 K HA -0.226 4.094 4.320 0.000 0.000 0.262 101 K C 0.668 177.258 176.600 -0.017 0.000 1.043 101 K CA 0.453 56.692 56.287 -0.080 0.000 0.761 101 K CB -1.311 31.148 32.500 -0.069 0.000 1.230 101 K HN 0.147 nan 8.250 nan 0.000 0.485 102 R N -0.539 119.966 120.500 0.009 0.000 2.365 102 R HA 0.183 4.523 4.340 0.000 0.000 0.223 102 R C 0.592 176.930 176.300 0.062 0.000 0.899 102 R CA 0.026 56.143 56.100 0.029 0.000 1.059 102 R CB 0.542 30.857 30.300 0.025 0.000 1.086 102 R HN 0.226 nan 8.270 nan 0.000 0.522 103 R N -0.313 120.255 120.500 0.114 0.000 2.799 103 R HA 0.558 4.898 4.340 0.000 0.000 0.270 103 R C -1.966 174.468 176.300 0.223 0.000 1.010 103 R CA -0.537 55.651 56.100 0.148 0.000 0.916 103 R CB 1.907 32.323 30.300 0.194 0.000 1.228 103 R HN 0.009 nan 8.270 nan 0.000 0.469 104 A N 1.167 124.049 122.820 0.103 0.000 2.337 104 A HA 0.713 5.033 4.320 0.000 0.000 0.329 104 A C -1.017 176.457 177.584 -0.184 0.000 1.146 104 A CA -0.369 51.693 52.037 0.041 0.000 0.800 104 A CB 1.649 20.600 19.000 -0.081 0.000 1.220 104 A HN 0.667 nan 8.150 nan 0.000 0.472 105 S N 0.591 116.106 115.700 -0.308 0.000 2.565 105 S HA 0.525 4.995 4.470 0.000 0.000 0.274 105 S C -0.703 173.561 174.600 -0.559 0.000 1.144 105 S CA -0.460 57.314 58.200 -0.711 0.000 0.849 105 S CB 0.248 62.803 63.200 -1.075 0.000 1.103 105 S HN 0.530 nan 8.310 nan 0.000 0.455 106 F N 2.082 121.722 119.950 -0.515 0.000 2.512 106 F HA 0.337 4.864 4.527 -0.000 0.000 0.296 106 F C 2.066 177.840 175.800 -0.044 0.000 1.110 106 F CA 1.083 58.874 58.000 -0.349 0.000 1.446 106 F CB -0.349 38.174 39.000 -0.795 0.000 1.092 106 F HN 0.963 nan 8.300 nan 0.000 0.554 107 E N -0.996 119.233 120.200 0.048 0.000 4.153 107 E HA -0.395 3.955 4.350 0.000 0.000 0.193 107 E C -0.295 176.675 176.600 0.617 0.000 1.249 107 E CA 1.877 58.489 56.400 0.353 0.000 2.292 107 E CB -1.284 28.717 29.700 0.502 0.000 1.844 107 E HN 0.285 nan 8.360 nan 0.000 0.356 108 Y N -0.001 120.535 120.300 0.393 0.000 2.509 108 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 108 Y C 1.017 176.943 175.900 0.043 0.000 1.038 108 Y CA 0.114 58.278 58.100 0.107 0.000 1.089 108 Y CB 1.789 40.106 38.460 -0.238 0.000 1.241 108 Y HN 0.191 nan 8.280 nan 0.000 0.468 109 G N 3.029 111.405 108.800 -0.706 0.000 2.450 109 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 109 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 109 G C 1.457 176.045 174.900 -0.521 0.000 1.130 109 G CA 0.489 45.280 45.100 -0.515 0.000 0.760 109 G HN 0.655 nan 8.290 nan 0.000 0.557 110 R N -0.894 119.124 120.500 -0.804 0.000 2.280 110 R HA -0.001 4.339 4.340 0.000 0.000 0.207 110 R C 0.928 177.060 176.300 -0.279 0.000 1.043 110 R CA 0.555 56.361 56.100 -0.491 0.000 1.006 110 R CB -0.032 30.013 30.300 -0.425 0.000 0.885 110 R HN 0.513 nan 8.270 nan 0.000 0.467 111 Y N -1.618 118.593 120.300 -0.149 0.000 2.467 111 Y HA 0.425 4.975 4.550 -0.000 0.000 0.250 111 Y C 0.925 176.792 175.900 -0.056 0.000 1.155 111 Y CA -0.140 57.791 58.100 -0.282 0.000 1.249 111 Y CB 0.969 39.270 38.460 -0.266 0.000 1.146 111 Y HN 0.046 nan 8.280 nan 0.000 0.524 112 G N 0.227 108.977 108.800 -0.083 0.000 2.352 112 G HA2 0.263 4.223 3.960 0.000 0.000 0.302 112 G HA3 0.263 4.223 3.960 0.000 0.000 0.302 112 G C -2.073 172.204 174.900 -1.038 0.000 1.370 112 G CA -0.941 43.836 45.100 -0.539 0.000 0.918 112 G HN 0.090 nan 8.290 nan 0.000 0.610 113 N N 0.032 117.782 118.700 -1.583 0.000 2.710 113 N HA 0.376 5.116 4.740 0.000 0.000 0.257 113 N C -2.234 172.940 175.510 -0.561 0.000 1.140 113 N CA -0.935 51.574 53.050 -0.903 0.000 0.953 113 N CB 2.763 41.076 38.487 -0.290 0.000 1.664 113 N HN 0.188 nan 8.380 nan 0.000 0.497 114 P HA -0.136 nan 4.420 nan 0.000 0.215 114 P C 1.204 178.553 177.300 0.082 0.000 1.157 114 P CA 1.880 65.100 63.100 0.200 0.000 0.868 114 P CB -0.043 31.787 31.700 0.217 0.000 0.788 115 T N -2.200 112.379 114.554 0.041 0.000 3.113 115 T HA -0.013 4.337 4.350 0.000 0.000 0.263 115 T C 1.535 176.246 174.700 0.018 0.000 1.143 115 T CA 1.520 63.645 62.100 0.043 0.000 1.090 115 T CB -0.782 68.113 68.868 0.044 0.000 0.922 115 T HN 0.050 nan 8.240 nan 0.000 0.521 116 T N 0.609 115.144 114.554 -0.032 0.000 3.033 116 T HA 0.082 4.432 4.350 0.000 0.000 0.248 116 T C 2.005 176.690 174.700 -0.025 0.000 1.040 116 T CA 0.966 63.039 62.100 -0.045 0.000 1.133 116 T CB 0.031 68.845 68.868 -0.090 0.000 0.895 116 T HN 0.396 nan 8.240 nan 0.000 0.465 117 V N 0.709 120.621 119.914 -0.005 0.000 2.392 117 V HA -0.115 4.005 4.120 0.000 0.000 0.249 117 V C 2.437 178.556 176.094 0.042 0.000 1.059 117 V CA 1.171 63.505 62.300 0.057 0.000 1.051 117 V CB -1.608 30.317 31.823 0.171 0.000 0.658 117 V HN 0.257 nan 8.190 nan 0.000 0.455 118 V N 0.441 120.377 119.914 0.037 0.000 2.252 118 V HA -0.278 3.842 4.120 0.000 0.000 0.249 118 V C 2.567 178.646 176.094 -0.024 0.000 1.056 118 V CA 2.594 64.902 62.300 0.013 0.000 1.022 118 V CB -0.763 31.071 31.823 0.019 0.000 0.641 118 V HN 0.586 nan 8.190 nan 0.000 0.445 119 L N -0.051 121.156 121.223 -0.027 0.000 2.131 119 L HA -0.164 4.176 4.340 0.000 0.000 0.210 119 L C 2.286 179.129 176.870 -0.045 0.000 1.092 119 L CA 1.883 56.693 54.840 -0.050 0.000 0.759 119 L CB -0.743 41.287 42.059 -0.049 0.000 0.903 119 L HN 0.391 nan 8.230 nan 0.000 0.435 120 E N -0.522 119.664 120.200 -0.023 0.000 2.047 120 E HA -0.205 4.145 4.350 0.000 0.000 0.191 120 E C 1.971 178.563 176.600 -0.013 0.000 0.987 120 E CA 1.475 57.867 56.400 -0.013 0.000 0.799 120 E CB -0.039 29.668 29.700 0.012 0.000 0.752 120 E HN 0.655 nan 8.360 nan 0.000 0.449 121 E N 0.653 120.847 120.200 -0.010 0.000 2.208 121 E HA -0.156 4.194 4.350 0.000 0.000 0.193 121 E C 1.996 178.553 176.600 -0.072 0.000 0.988 121 E CA 0.546 56.938 56.400 -0.014 0.000 0.828 121 E CB 0.022 29.730 29.700 0.013 0.000 0.763 121 E HN 0.085 nan 8.360 nan 0.000 0.478 122 K N 1.365 121.703 120.400 -0.103 0.000 2.001 122 K HA -0.133 4.187 4.320 0.000 0.000 0.208 122 K C 2.074 178.604 176.600 -0.116 0.000 1.048 122 K CA 1.057 57.253 56.287 -0.152 0.000 0.932 122 K CB -0.044 32.370 32.500 -0.143 0.000 0.715 122 K HN 0.006 nan 8.250 nan 0.000 0.437 123 I N 0.877 121.394 120.570 -0.087 0.000 2.315 123 I HA -0.230 3.940 4.170 0.000 0.000 0.248 123 I C 2.216 178.303 176.117 -0.049 0.000 1.117 123 I CA 0.926 62.180 61.300 -0.077 0.000 1.404 123 I CB -0.091 37.866 38.000 -0.071 0.000 1.071 123 I HN 0.148 nan 8.210 nan 0.000 0.419 124 S N 0.485 116.166 115.700 -0.031 0.000 2.400 124 S HA -0.186 4.284 4.470 0.000 0.000 0.232 124 S C 2.200 176.795 174.600 -0.008 0.000 1.025 124 S CA 1.313 59.508 58.200 -0.007 0.000 0.993 124 S CB -0.296 62.908 63.200 0.007 0.000 0.808 124 S HN 0.554 nan 8.310 nan 0.000 0.478 125 A N 1.443 124.245 122.820 -0.029 0.000 1.855 125 A HA 0.038 4.358 4.320 0.000 0.000 0.215 125 A C 2.093 179.660 177.584 -0.029 0.000 1.191 125 A CA 1.017 53.040 52.037 -0.023 0.000 0.613 125 A CB -0.777 18.182 19.000 -0.069 0.000 0.829 125 A HN 0.435 nan 8.150 nan 0.000 0.442 126 L N -0.314 120.877 121.223 -0.053 0.000 2.013 126 L HA -0.202 4.138 4.340 0.000 0.000 0.212 126 L C 2.311 179.166 176.870 -0.025 0.000 1.073 126 L CA 1.554 56.364 54.840 -0.051 0.000 0.753 126 L CB -0.529 41.485 42.059 -0.074 0.000 0.890 126 L HN 0.424 nan 8.230 nan 0.000 0.432 127 E N -0.143 120.050 120.200 -0.012 0.000 2.481 127 E HA 0.002 4.352 4.350 0.000 0.000 0.195 127 E C 1.351 177.961 176.600 0.018 0.000 1.047 127 E CA 0.745 57.155 56.400 0.016 0.000 0.867 127 E CB 0.100 29.825 29.700 0.041 0.000 0.858 127 E HN 0.541 nan 8.360 nan 0.000 0.513 128 G N 1.797 110.603 108.800 0.010 0.000 2.249 128 G HA2 -0.303 3.657 3.960 0.000 0.000 0.273 128 G HA3 -0.303 3.657 3.960 0.000 0.000 0.273 128 G C 0.430 175.343 174.900 0.021 0.000 1.036 128 G CA 0.454 45.563 45.100 0.015 0.000 0.824 128 G HN 0.491 nan 8.290 nan 0.000 0.504 129 A N -0.976 121.858 122.820 0.023 0.000 2.271 129 A HA 0.772 5.092 4.320 0.000 0.000 0.288 129 A C 1.107 178.706 177.584 0.026 0.000 1.094 129 A CA 0.748 52.801 52.037 0.027 0.000 0.828 129 A CB 0.644 19.662 19.000 0.029 0.000 1.091 129 A HN 0.509 nan 8.150 nan 0.000 0.493 130 E N -0.524 119.692 120.200 0.026 0.000 2.230 130 E HA 0.086 4.436 4.350 0.000 0.000 0.192 130 E C 0.311 176.927 176.600 0.027 0.000 0.987 130 E CA 0.950 57.366 56.400 0.026 0.000 0.841 130 E CB 0.143 29.857 29.700 0.023 0.000 0.783 130 E HN 0.646 nan 8.360 nan 0.000 0.481 131 S N -1.298 114.417 115.700 0.026 0.000 2.565 131 S HA 0.350 4.820 4.470 0.000 0.000 0.274 131 S C -1.259 173.353 174.600 0.020 0.000 1.144 131 S CA -0.811 57.404 58.200 0.026 0.000 0.849 131 S CB 1.866 65.083 63.200 0.028 0.000 1.103 131 S HN -0.019 nan 8.310 nan 0.000 0.455 132 T N 2.916 117.479 114.554 0.016 0.000 2.900 132 T HA 0.686 5.036 4.350 0.000 0.000 0.295 132 T C -1.513 173.183 174.700 -0.007 0.000 1.044 132 T CA -0.455 61.648 62.100 0.004 0.000 0.995 132 T CB 1.410 70.278 68.868 0.000 0.000 1.072 132 T HN 0.692 nan 8.240 nan 0.000 0.473 133 L N 3.213 124.416 121.223 -0.033 0.000 2.356 133 L HA 0.724 5.064 4.340 0.000 0.000 0.277 133 L C -1.661 175.146 176.870 -0.105 0.000 0.996 133 L CA -0.583 54.213 54.840 -0.074 0.000 0.822 133 L CB 1.117 43.105 42.059 -0.117 0.000 1.256 133 L HN 0.578 nan 8.230 nan 0.000 0.413 134 L N 5.415 126.576 121.223 -0.103 0.000 2.309 134 L HA 0.632 4.972 4.340 0.000 0.000 0.282 134 L C -0.207 176.578 176.870 -0.142 0.000 1.036 134 L CA 0.028 54.809 54.840 -0.097 0.000 0.806 134 L CB 1.773 43.799 42.059 -0.054 0.000 1.220 134 L HN 0.743 nan 8.230 nan 0.000 0.429 135 M N 0.750 120.277 119.600 -0.121 0.000 2.775 135 M HA 0.492 4.972 4.480 0.000 0.000 0.296 135 M C 0.867 177.153 176.300 -0.023 0.000 1.248 135 M CA -0.315 54.935 55.300 -0.083 0.000 0.800 135 M CB 1.659 34.179 32.600 -0.133 0.000 1.765 135 M HN 0.542 nan 8.290 nan 0.000 0.472 136 A N -0.103 122.725 122.820 0.014 0.000 2.019 136 A HA 0.128 4.448 4.320 0.000 0.000 0.219 136 A C 0.674 178.236 177.584 -0.036 0.000 1.164 136 A CA 1.795 53.829 52.037 -0.006 0.000 0.644 136 A CB -0.526 18.478 19.000 0.006 0.000 0.805 136 A HN 0.833 nan 8.150 nan 0.000 0.449 137 S N -5.183 110.487 115.700 -0.050 0.000 2.636 137 S HA 0.491 4.961 4.470 0.000 0.000 0.266 137 S C 0.948 175.496 174.600 -0.086 0.000 1.147 137 S CA 0.222 58.380 58.200 -0.070 0.000 0.815 137 S CB 0.565 63.724 63.200 -0.068 0.000 1.119 137 S HN 0.835 nan 8.310 nan 0.000 0.470 138 G N 0.822 109.559 108.800 -0.104 0.000 2.421 138 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 138 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 138 G C 1.239 176.065 174.900 -0.124 0.000 1.171 138 G CA 1.157 46.186 45.100 -0.118 0.000 0.775 138 G HN 0.572 nan 8.290 nan 0.000 0.543 139 M N 0.216 119.746 119.600 -0.116 0.000 2.279 139 M HA -0.037 4.443 4.480 0.000 0.000 0.264 139 M C 2.630 178.828 176.300 -0.171 0.000 1.062 139 M CA 0.517 55.742 55.300 -0.126 0.000 1.099 139 M CB -1.336 31.219 32.600 -0.076 0.000 1.394 139 M HN 0.416 nan 8.290 nan 0.000 0.426 140 C N 0.302 119.526 119.300 -0.127 0.000 2.457 140 C HA 0.038 4.498 4.460 0.000 0.000 0.278 140 C C 2.923 177.836 174.990 -0.129 0.000 1.309 140 C CA 1.136 60.085 59.018 -0.114 0.000 1.735 140 C CB -1.028 26.678 27.740 -0.056 0.000 1.992 140 C HN 0.585 nan 8.230 nan 0.000 0.493 141 A N 0.337 123.081 122.820 -0.126 0.000 1.873 141 A HA -0.062 4.258 4.320 0.000 0.000 0.215 141 A C 2.347 179.844 177.584 -0.145 0.000 1.186 141 A CA 2.248 54.211 52.037 -0.124 0.000 0.616 141 A CB -0.924 18.019 19.000 -0.095 0.000 0.823 141 A HN 0.632 nan 8.150 nan 0.000 0.442 142 S N -0.420 115.173 115.700 -0.178 0.000 2.356 142 S HA -0.143 4.327 4.470 0.000 0.000 0.223 142 S C 2.064 176.467 174.600 -0.327 0.000 1.032 142 S CA 1.810 59.855 58.200 -0.258 0.000 1.005 142 S CB -0.726 62.306 63.200 -0.280 0.000 0.867 142 S HN 0.643 nan 8.310 nan 0.000 0.449 143 T N 2.279 116.589 114.554 -0.408 0.000 2.674 143 T HA -0.060 4.290 4.350 0.000 0.000 0.265 143 T C 1.958 176.504 174.700 -0.255 0.000 1.039 143 T CA 1.337 63.085 62.100 -0.587 0.000 1.150 143 T CB -0.436 67.977 68.868 -0.757 0.000 0.864 143 T HN 0.166 nan 8.240 nan 0.000 0.427 144 V N 2.059 121.880 119.914 -0.156 0.000 2.407 144 V HA -0.170 3.950 4.120 0.000 0.000 0.248 144 V C 2.428 178.499 176.094 -0.037 0.000 1.055 144 V CA 1.707 63.977 62.300 -0.050 0.000 1.049 144 V CB -0.618 31.197 31.823 -0.014 0.000 0.662 144 V HN 0.527 nan 8.190 nan 0.000 0.455 145 M N -0.665 118.891 119.600 -0.075 0.000 2.099 145 M HA -0.150 4.330 4.480 0.000 0.000 0.262 145 M C 2.174 178.455 176.300 -0.032 0.000 1.067 145 M CA 2.031 57.299 55.300 -0.053 0.000 1.124 145 M CB -0.233 32.325 32.600 -0.071 0.000 1.353 145 M HN 0.282 nan 8.290 nan 0.000 0.410 146 L N 0.531 121.726 121.223 -0.047 0.000 2.017 146 L HA -0.235 4.105 4.340 0.000 0.000 0.208 146 L C 2.460 179.370 176.870 0.067 0.000 1.073 146 L CA 1.160 56.008 54.840 0.014 0.000 0.745 146 L CB -0.642 41.468 42.059 0.085 0.000 0.894 146 L HN 0.368 nan 8.230 nan 0.000 0.432 147 L N -0.775 120.508 121.223 0.101 0.000 2.191 147 L HA -0.180 4.161 4.340 0.000 0.000 0.212 147 L C 2.624 179.527 176.870 0.056 0.000 1.103 147 L CA 1.005 55.906 54.840 0.101 0.000 0.769 147 L CB -0.560 41.575 42.059 0.127 0.000 0.908 147 L HN 0.261 nan 8.230 nan 0.000 0.438 148 A N -0.695 122.147 122.820 0.037 0.000 1.984 148 A HA 0.081 4.401 4.320 0.000 0.000 0.214 148 A C 2.102 179.700 177.584 0.024 0.000 1.173 148 A CA 0.562 52.615 52.037 0.027 0.000 0.673 148 A CB -0.090 18.919 19.000 0.016 0.000 0.830 148 A HN 0.320 nan 8.150 nan 0.000 0.453 149 L N -0.427 120.811 121.223 0.025 0.000 2.357 149 L HA 0.121 4.461 4.340 0.000 0.000 0.211 149 L C -0.027 176.865 176.870 0.037 0.000 1.075 149 L CA 0.167 55.025 54.840 0.029 0.000 0.830 149 L CB 0.100 42.178 42.059 0.032 0.000 0.996 149 L HN 0.038 nan 8.230 nan 0.000 0.467 150 V N 2.039 121.976 119.914 0.037 0.000 2.385 150 V HA 0.226 4.346 4.120 0.000 0.000 0.269 150 V C -1.944 174.169 176.094 0.033 0.000 1.043 150 V CA -1.414 60.910 62.300 0.039 0.000 0.906 150 V CB 0.627 32.470 31.823 0.034 0.000 0.995 150 V HN 0.037 nan 8.190 nan 0.000 0.467 151 P HA 0.330 nan 4.420 nan 0.000 0.274 151 P C -0.426 176.888 177.300 0.024 0.000 1.256 151 P CA -0.415 62.702 63.100 0.029 0.000 0.795 151 P CB 0.570 32.289 31.700 0.031 0.000 1.038 152 A N 0.402 123.234 122.820 0.019 0.000 2.440 152 A HA 0.487 4.807 4.320 0.000 0.000 0.251 152 A C 1.360 178.955 177.584 0.020 0.000 1.089 152 A CA 0.520 52.565 52.037 0.013 0.000 0.779 152 A CB -1.264 17.742 19.000 0.010 0.000 1.022 152 A HN 0.857 nan 8.150 nan 0.000 0.492 153 G N 1.536 110.347 108.800 0.019 0.000 2.199 153 G HA2 -0.045 3.915 3.960 0.000 0.000 0.254 153 G HA3 -0.045 3.915 3.960 0.000 0.000 0.254 153 G C 0.935 175.867 174.900 0.054 0.000 0.982 153 G CA 0.555 45.674 45.100 0.032 0.000 0.632 153 G HN 1.891 nan 8.290 nan 0.000 0.529 154 G N -0.825 108.006 108.800 0.052 0.000 2.634 154 G HA2 0.504 4.464 3.960 0.000 0.000 0.255 154 G HA3 0.504 4.464 3.960 0.000 0.000 0.255 154 G C -0.391 174.576 174.900 0.113 0.000 1.205 154 G CA 0.270 45.418 45.100 0.081 0.000 0.884 154 G HN 0.690 nan 8.290 nan 0.000 0.549 155 H N -0.953 118.143 119.070 0.043 0.000 2.529 155 H HA 0.666 5.222 4.556 -0.000 0.000 0.348 155 H C -0.525 174.847 175.328 0.074 0.000 1.152 155 H CA -0.708 55.372 56.048 0.053 0.000 1.202 155 H CB 1.383 31.177 29.762 0.054 0.000 1.562 155 H HN 0.286 nan 8.280 nan 0.000 0.515 156 I N 4.260 124.667 120.570 -0.271 0.000 2.785 156 I HA 0.400 4.570 4.170 0.000 0.000 0.302 156 I C -1.177 174.930 176.117 -0.017 0.000 1.069 156 I CA -1.047 60.223 61.300 -0.050 0.000 1.045 156 I CB 2.096 40.071 38.000 -0.042 0.000 1.236 156 I HN 0.347 nan 8.210 nan 0.000 0.429 157 V N 4.103 124.128 119.914 0.185 0.000 2.577 157 V HA 0.590 4.710 4.120 0.000 0.000 0.303 157 V C -0.335 175.942 176.094 0.304 0.000 1.042 157 V CA -0.341 62.132 62.300 0.288 0.000 0.872 157 V CB 2.027 34.103 31.823 0.422 0.000 0.998 157 V HN 0.903 nan 8.190 nan 0.000 0.423 158 T N -0.140 114.545 114.554 0.219 0.000 2.816 158 T HA 0.653 5.004 4.350 0.000 0.000 0.299 158 T C -0.086 174.700 174.700 0.142 0.000 1.230 158 T CA -0.215 61.951 62.100 0.109 0.000 1.007 158 T CB 1.897 70.839 68.868 0.125 0.000 1.289 158 T HN 0.809 nan 8.240 nan 0.000 0.508 159 T N -1.291 113.309 114.554 0.076 0.000 2.788 159 T HA 0.359 4.709 4.350 0.000 0.000 0.280 159 T C 1.615 176.334 174.700 0.032 0.000 0.984 159 T CA 0.304 62.453 62.100 0.081 0.000 0.972 159 T CB 0.370 69.271 68.868 0.055 0.000 1.039 159 T HN 1.031 nan 8.240 nan 0.000 0.530 160 T N -2.356 112.197 114.554 -0.001 0.000 3.085 160 T HA 0.081 4.431 4.350 0.000 0.000 0.263 160 T C 0.704 175.268 174.700 -0.227 0.000 1.127 160 T CA 0.589 62.605 62.100 -0.141 0.000 1.103 160 T CB -0.358 68.442 68.868 -0.114 0.000 0.921 160 T HN 0.622 nan 8.240 nan 0.000 0.510 161 D N 0.418 120.772 120.400 -0.077 0.000 2.342 161 D HA 0.226 4.866 4.640 0.000 0.000 0.221 161 D C 0.402 176.714 176.300 0.020 0.000 1.101 161 D CA -0.345 53.634 54.000 -0.035 0.000 0.837 161 D CB -0.345 40.471 40.800 0.025 0.000 0.938 161 D HN 0.436 nan 8.370 nan 0.000 0.508 162 C N 1.463 120.781 119.300 0.029 0.000 2.597 162 C HA -0.066 4.394 4.460 0.000 0.000 0.412 162 C C 0.607 175.710 174.990 0.188 0.000 1.348 162 C CA -0.452 58.641 59.018 0.125 0.000 1.769 162 C CB -0.829 27.000 27.740 0.149 0.000 2.641 162 C HN 0.342 nan 8.230 nan 0.000 0.612 163 Y N 5.274 125.653 120.300 0.132 0.000 2.881 163 Y HA 0.049 4.598 4.550 -0.000 0.000 0.335 163 Y C 1.602 177.560 175.900 0.096 0.000 1.263 163 Y CA 1.095 59.271 58.100 0.127 0.000 1.572 163 Y CB 0.164 38.714 38.460 0.150 0.000 1.237 163 Y HN 0.891 nan 8.280 nan 0.000 0.568 164 R N 3.686 124.025 120.500 -0.269 0.000 2.143 164 R HA -0.315 4.025 4.340 0.000 0.000 0.239 164 R C 2.045 178.259 176.300 -0.142 0.000 1.126 164 R CA 2.685 58.658 56.100 -0.211 0.000 0.927 164 R CB -0.199 29.893 30.300 -0.346 0.000 0.860 164 R HN 0.750 nan 8.270 nan 0.000 0.433 165 K N -0.766 119.487 120.400 -0.245 0.000 2.059 165 K HA -0.150 4.170 4.320 0.000 0.000 0.212 165 K C 1.995 178.657 176.600 0.103 0.000 1.050 165 K CA 2.488 58.753 56.287 -0.037 0.000 0.927 165 K CB -0.392 32.125 32.500 0.027 0.000 0.714 165 K HN 0.315 nan 8.250 nan 0.000 0.447 166 T N -0.309 114.362 114.554 0.194 0.000 2.867 166 T HA -0.126 4.224 4.350 0.000 0.000 0.268 166 T C 1.766 176.580 174.700 0.190 0.000 1.057 166 T CA 1.470 63.690 62.100 0.200 0.000 1.136 166 T CB -0.206 68.800 68.868 0.230 0.000 0.874 166 T HN 0.227 nan 8.240 nan 0.000 0.466 167 R N 0.926 121.513 120.500 0.144 0.000 2.073 167 R HA 0.067 4.407 4.340 0.000 0.000 0.234 167 R C 2.247 178.601 176.300 0.091 0.000 1.134 167 R CA 1.262 57.427 56.100 0.108 0.000 0.952 167 R CB -0.624 29.721 30.300 0.075 0.000 0.850 167 R HN 0.372 nan 8.270 nan 0.000 0.433 168 I N -0.013 120.608 120.570 0.083 0.000 2.208 168 I HA -0.280 3.890 4.170 0.000 0.000 0.245 168 I C 2.025 178.195 176.117 0.088 0.000 1.097 168 I CA 1.396 62.737 61.300 0.068 0.000 1.363 168 I CB -0.333 37.700 38.000 0.054 0.000 1.051 168 I HN 0.206 nan 8.210 nan 0.000 0.413 169 F N 1.557 121.502 119.950 -0.008 0.000 2.171 169 F HA -0.181 4.345 4.527 -0.000 0.000 0.300 169 F C 2.208 177.994 175.800 -0.024 0.000 1.090 169 F CA 1.616 59.605 58.000 -0.018 0.000 1.293 169 F CB -0.178 38.806 39.000 -0.027 0.000 1.013 169 F HN -0.083 nan 8.300 nan 0.000 0.486 170 I N -0.154 120.414 120.570 -0.003 0.000 2.546 170 I HA -0.170 4.000 4.170 0.000 0.000 0.255 170 I C 1.602 177.648 176.117 -0.118 0.000 1.163 170 I CA 1.228 62.470 61.300 -0.097 0.000 1.457 170 I CB -0.427 37.587 38.000 0.024 0.000 1.092 170 I HN 0.200 nan 8.210 nan 0.000 0.434 171 E N -0.278 119.882 120.200 -0.068 0.000 2.476 171 E HA -0.030 4.320 4.350 0.000 0.000 0.199 171 E C 1.729 178.290 176.600 -0.065 0.000 1.021 171 E CA 0.916 57.287 56.400 -0.048 0.000 0.907 171 E CB 0.410 30.112 29.700 0.004 0.000 0.974 171 E HN 0.519 nan 8.360 nan 0.000 0.489 172 T N -2.294 112.198 114.554 -0.103 0.000 3.028 172 T HA 0.133 4.483 4.350 0.000 0.000 0.250 172 T C 1.653 176.266 174.700 -0.145 0.000 0.979 172 T CA -0.206 61.840 62.100 -0.091 0.000 1.004 172 T CB 0.191 69.032 68.868 -0.045 0.000 1.120 172 T HN -0.104 nan 8.240 nan 0.000 0.482 173 I N 1.544 121.948 120.570 -0.277 0.000 2.499 173 I HA 0.289 4.459 4.170 0.000 0.000 0.243 173 I C 2.542 178.441 176.117 -0.363 0.000 1.085 173 I CA 0.451 61.547 61.300 -0.339 0.000 1.422 173 I CB -1.309 36.369 38.000 -0.537 0.000 1.165 173 I HN 0.210 nan 8.210 nan 0.000 0.440 174 L N 1.750 122.656 121.223 -0.529 0.000 2.081 174 L HA -0.165 4.175 4.340 0.000 0.000 0.212 174 L C -0.199 176.562 176.870 -0.182 0.000 1.080 174 L CA 1.749 56.382 54.840 -0.346 0.000 0.754 174 L CB -2.105 39.754 42.059 -0.333 0.000 0.893 174 L HN 0.208 nan 8.230 nan 0.000 0.433 175 P HA -0.184 nan 4.420 nan 0.000 0.218 175 P C 1.198 178.458 177.300 -0.067 0.000 1.149 175 P CA 1.364 64.411 63.100 -0.088 0.000 0.817 175 P CB -0.100 31.557 31.700 -0.072 0.000 0.785 176 K N -0.369 119.984 120.400 -0.078 0.000 2.211 176 K HA -0.024 4.296 4.320 0.000 0.000 0.204 176 K C 1.834 178.410 176.600 -0.040 0.000 1.047 176 K CA 1.134 57.389 56.287 -0.052 0.000 0.935 176 K CB -0.337 32.131 32.500 -0.054 0.000 0.728 176 K HN 0.262 nan 8.250 nan 0.000 0.452 177 M N -0.070 119.499 119.600 -0.051 0.000 2.581 177 M HA 0.135 4.615 4.480 0.000 0.000 0.224 177 M C 0.652 176.940 176.300 -0.020 0.000 1.171 177 M CA 0.417 55.699 55.300 -0.031 0.000 0.993 177 M CB 0.229 32.809 32.600 -0.033 0.000 1.685 177 M HN 0.315 nan 8.290 nan 0.000 0.479 178 G N 2.389 111.176 108.800 -0.022 0.000 2.198 178 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 178 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 178 G C -0.029 174.868 174.900 -0.004 0.000 1.025 178 G CA -0.058 45.037 45.100 -0.008 0.000 0.769 178 G HN 0.551 nan 8.290 nan 0.000 0.507 179 I N 1.331 121.885 120.570 -0.027 0.000 2.304 179 I HA 0.364 4.534 4.170 0.000 0.000 0.291 179 I C 0.761 176.847 176.117 -0.051 0.000 1.018 179 I CA -0.179 61.102 61.300 -0.032 0.000 1.260 179 I CB 1.563 39.531 38.000 -0.053 0.000 1.390 179 I HN 0.144 nan 8.210 nan 0.000 0.475 180 T N 5.622 120.154 114.554 -0.035 0.000 2.867 180 T HA 0.777 5.127 4.350 0.000 0.000 0.282 180 T C -0.439 174.069 174.700 -0.320 0.000 1.000 180 T CA -0.431 61.632 62.100 -0.061 0.000 1.042 180 T CB 1.107 70.023 68.868 0.079 0.000 0.973 180 T HN 0.663 nan 8.240 nan 0.000 0.465 181 A N 3.020 125.682 122.820 -0.263 0.000 2.384 181 A HA 0.757 5.077 4.320 0.000 0.000 0.312 181 A C -0.208 177.298 177.584 -0.130 0.000 1.113 181 A CA -0.727 51.102 52.037 -0.346 0.000 0.779 181 A CB 1.757 20.673 19.000 -0.140 0.000 1.307 181 A HN 0.754 nan 8.150 nan 0.000 0.436 182 T N 1.344 115.883 114.554 -0.025 0.000 2.791 182 T HA 0.478 4.828 4.350 0.000 0.000 0.288 182 T C -0.819 173.967 174.700 0.142 0.000 0.999 182 T CA -0.161 62.035 62.100 0.161 0.000 0.952 182 T CB 0.866 69.926 68.868 0.321 0.000 0.938 182 T HN 0.435 nan 8.240 nan 0.000 0.444 183 V N 6.695 126.686 119.914 0.128 0.000 2.333 183 V HA 0.483 4.603 4.120 0.000 0.000 0.274 183 V C 0.455 176.630 176.094 0.135 0.000 1.028 183 V CA -0.626 61.752 62.300 0.129 0.000 0.851 183 V CB 0.142 32.037 31.823 0.121 0.000 1.000 183 V HN 0.774 nan 8.190 nan 0.000 0.456 184 I N 1.181 121.837 120.570 0.142 0.000 3.449 184 I HA 0.739 4.909 4.170 0.000 0.000 0.294 184 I C -0.205 175.980 176.117 0.114 0.000 1.163 184 I CA -0.947 60.429 61.300 0.127 0.000 1.010 184 I CB 1.788 39.865 38.000 0.127 0.000 1.307 184 I HN 0.491 nan 8.210 nan 0.000 0.518 185 D N 1.047 121.505 120.400 0.097 0.000 2.255 185 D HA 0.350 4.990 4.640 0.000 0.000 0.249 185 D C -1.910 174.441 176.300 0.085 0.000 1.078 185 D CA -1.915 52.133 54.000 0.081 0.000 0.896 185 D CB 1.710 42.548 40.800 0.065 0.000 1.194 185 D HN 0.264 nan 8.370 nan 0.000 0.429 186 P HA -0.181 nan 4.420 nan 0.000 0.216 186 P C 0.606 177.952 177.300 0.076 0.000 1.153 186 P CA 1.583 64.735 63.100 0.085 0.000 0.858 186 P CB 0.088 31.825 31.700 0.061 0.000 0.789 187 A N -0.700 122.151 122.820 0.051 0.000 1.898 187 A HA -0.090 4.230 4.320 0.000 0.000 0.214 187 A C 1.389 178.994 177.584 0.034 0.000 1.183 187 A CA 0.693 52.753 52.037 0.039 0.000 0.622 187 A CB -1.364 17.654 19.000 0.030 0.000 0.824 187 A HN 0.072 nan 8.150 nan 0.000 0.444 188 D N 0.941 121.363 120.400 0.037 0.000 2.501 188 D HA 0.076 4.716 4.640 0.000 0.000 0.268 188 D C 0.905 177.211 176.300 0.009 0.000 1.361 188 D CA 0.216 54.232 54.000 0.027 0.000 1.258 188 D CB 0.121 40.943 40.800 0.036 0.000 1.136 188 D HN 0.057 nan 8.370 nan 0.000 0.528 189 V N 3.139 123.050 119.914 -0.006 0.000 3.141 189 V HA -0.036 4.084 4.120 0.000 0.000 0.265 189 V C 2.311 178.381 176.094 -0.040 0.000 1.126 189 V CA 1.468 63.744 62.300 -0.040 0.000 1.141 189 V CB 0.072 31.871 31.823 -0.039 0.000 0.743 189 V HN 0.600 nan 8.190 nan 0.000 0.492 190 G N -0.041 108.749 108.800 -0.016 0.000 2.396 190 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 190 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 190 G C 1.750 176.644 174.900 -0.010 0.000 1.166 190 G CA 0.861 45.954 45.100 -0.012 0.000 0.793 190 G HN 0.553 nan 8.290 nan 0.000 0.533 191 A N 0.772 123.593 122.820 0.002 0.000 1.877 191 A HA 0.051 4.371 4.320 0.000 0.000 0.216 191 A C 2.358 179.944 177.584 0.002 0.000 1.186 191 A CA 1.707 53.754 52.037 0.016 0.000 0.620 191 A CB -0.519 18.506 19.000 0.040 0.000 0.822 191 A HN 0.557 nan 8.150 nan 0.000 0.443 192 L N -0.117 121.088 121.223 -0.031 0.000 2.079 192 L HA -0.151 4.189 4.340 0.000 0.000 0.210 192 L C 2.078 178.891 176.870 -0.095 0.000 1.081 192 L CA 2.611 57.392 54.840 -0.099 0.000 0.752 192 L CB -0.588 41.322 42.059 -0.248 0.000 0.896 192 L HN 0.531 nan 8.230 nan 0.000 0.433 193 E N -0.896 119.259 120.200 -0.075 0.000 2.106 193 E HA -0.204 4.146 4.350 0.000 0.000 0.192 193 E C 2.079 178.659 176.600 -0.033 0.000 0.984 193 E CA 1.130 57.495 56.400 -0.058 0.000 0.806 193 E CB -0.125 29.547 29.700 -0.046 0.000 0.750 193 E HN 0.442 nan 8.360 nan 0.000 0.458 194 L N 0.896 122.107 121.223 -0.020 0.000 1.988 194 L HA -0.080 4.260 4.340 0.000 0.000 0.207 194 L C 2.243 179.106 176.870 -0.011 0.000 1.071 194 L CA 2.198 57.032 54.840 -0.011 0.000 0.744 194 L CB -1.036 41.022 42.059 -0.001 0.000 0.893 194 L HN 0.040 nan 8.230 nan 0.000 0.433 195 A N -0.687 122.133 122.820 0.001 0.000 1.940 195 A HA -0.188 4.132 4.320 0.000 0.000 0.219 195 A C 2.191 179.768 177.584 -0.012 0.000 1.176 195 A CA 1.726 53.765 52.037 0.003 0.000 0.631 195 A CB -0.908 18.131 19.000 0.066 0.000 0.814 195 A HN 0.484 nan 8.150 nan 0.000 0.446 196 L N -0.349 120.870 121.223 -0.007 0.000 2.456 196 L HA -0.113 4.227 4.340 0.000 0.000 0.224 196 L C 1.741 178.604 176.870 -0.012 0.000 1.148 196 L CA 1.092 55.929 54.840 -0.005 0.000 0.825 196 L CB -0.700 41.343 42.059 -0.025 0.000 0.937 196 L HN 0.520 nan 8.230 nan 0.000 0.450 197 N N -1.154 117.534 118.700 -0.020 0.000 2.463 197 N HA -0.030 4.710 4.740 0.000 0.000 0.183 197 N C 1.629 177.122 175.510 -0.028 0.000 1.064 197 N CA 0.258 53.296 53.050 -0.020 0.000 0.879 197 N CB 0.519 38.996 38.487 -0.016 0.000 1.148 197 N HN 0.495 nan 8.380 nan 0.000 0.451 198 Q N 1.005 120.780 119.800 -0.041 0.000 1.909 198 Q HA 0.081 4.421 4.340 0.000 0.000 0.209 198 Q C 0.191 176.141 176.000 -0.082 0.000 0.974 198 Q CA 0.614 56.385 55.803 -0.053 0.000 0.851 198 Q CB -0.373 28.333 28.738 -0.053 0.000 0.904 198 Q HN -0.065 nan 8.270 nan 0.000 0.445 199 K N 1.613 121.921 120.400 -0.154 0.000 2.180 199 K HA 0.119 4.439 4.320 0.000 0.000 0.251 199 K C -0.077 176.436 176.600 -0.145 0.000 1.014 199 K CA -0.204 55.946 56.287 -0.229 0.000 0.913 199 K CB 0.527 32.669 32.500 -0.597 0.000 1.008 199 K HN -0.014 nan 8.250 nan 0.000 0.490 200 K N 2.345 122.694 120.400 -0.086 0.000 2.250 200 K HA 0.123 4.444 4.320 0.000 0.000 0.280 200 K C -0.938 175.692 176.600 0.051 0.000 1.098 200 K CA -0.323 55.959 56.287 -0.007 0.000 0.916 200 K CB 0.427 32.935 32.500 0.014 0.000 1.209 200 K HN 0.323 nan 8.250 nan 0.000 0.461 201 V N 5.075 125.037 119.914 0.080 0.000 2.572 201 V HA -0.029 4.091 4.120 0.000 0.000 0.291 201 V C 1.154 177.340 176.094 0.154 0.000 1.039 201 V CA 0.186 62.593 62.300 0.179 0.000 1.055 201 V CB 0.952 32.887 31.823 0.187 0.000 0.969 201 V HN 0.831 nan 8.190 nan 0.000 0.482 202 N N 3.050 121.851 118.700 0.169 0.000 2.387 202 N HA 0.311 5.051 4.740 0.000 0.000 0.176 202 N C -0.101 175.493 175.510 0.141 0.000 1.022 202 N CA 0.251 53.378 53.050 0.129 0.000 0.883 202 N CB 0.451 39.003 38.487 0.109 0.000 1.019 202 N HN 0.622 nan 8.380 nan 0.000 0.435 203 L N -1.112 120.216 121.223 0.175 0.000 2.591 203 L HA 0.444 4.784 4.340 0.000 0.000 0.257 203 L C -2.025 175.014 176.870 0.280 0.000 0.935 203 L CA -0.910 54.053 54.840 0.204 0.000 0.873 203 L CB 1.394 43.545 42.059 0.154 0.000 1.397 203 L HN -0.145 nan 8.230 nan 0.000 0.414 204 F N 5.122 125.158 119.950 0.144 0.000 2.411 204 F HA 0.623 5.151 4.527 0.001 0.000 0.352 204 F C -1.568 174.334 175.800 0.170 0.000 1.123 204 F CA -1.010 57.071 58.000 0.134 0.000 1.044 204 F CB 1.300 40.352 39.000 0.086 0.000 1.135 204 F HN 0.411 nan 8.300 nan 0.000 0.461 205 F N 6.048 125.703 119.950 -0.493 0.000 2.467 205 F HA 0.660 5.188 4.527 0.001 0.000 0.336 205 F C -0.826 174.614 175.800 -0.601 0.000 1.123 205 F CA -0.147 57.593 58.000 -0.432 0.000 0.964 205 F CB 1.487 40.385 39.000 -0.170 0.000 1.136 205 F HN 0.556 nan 8.300 nan 0.000 0.447 206 T N 5.306 119.009 114.554 -1.419 0.000 2.885 206 T HA 0.336 4.686 4.350 0.000 0.000 0.322 206 T C -1.494 172.716 174.700 -0.816 0.000 1.387 206 T CA -0.753 60.717 62.100 -1.050 0.000 1.041 206 T CB 1.327 69.768 68.868 -0.712 0.000 1.287 206 T HN 0.760 nan 8.240 nan 0.000 0.491 207 E N 1.113 121.014 120.200 -0.498 0.000 2.250 207 E HA 0.678 5.028 4.350 0.000 0.000 0.265 207 E C -0.867 175.661 176.600 -0.121 0.000 1.033 207 E CA -0.988 55.263 56.400 -0.249 0.000 0.888 207 E CB 1.815 31.472 29.700 -0.072 0.000 1.151 207 E HN 0.475 nan 8.360 nan 0.000 0.412 208 S N 1.624 117.298 115.700 -0.043 0.000 2.511 208 S HA 0.280 4.750 4.470 0.000 0.000 0.283 208 S C -2.894 171.723 174.600 0.029 0.000 1.078 208 S CA -1.010 57.183 58.200 -0.012 0.000 0.994 208 S CB 0.970 64.155 63.200 -0.026 0.000 1.171 208 S HN 0.293 nan 8.310 nan 0.000 0.444 209 P HA 0.256 nan 4.420 nan 0.000 0.271 209 P C -0.069 177.197 177.300 -0.057 0.000 1.238 209 P CA -0.025 63.053 63.100 -0.036 0.000 0.794 209 P CB 0.435 32.061 31.700 -0.123 0.000 0.959 210 T N 0.320 114.800 114.554 -0.122 0.000 2.936 210 T HA 0.371 4.721 4.350 0.000 0.000 0.282 210 T C -0.212 174.329 174.700 -0.266 0.000 1.003 210 T CA -0.321 61.726 62.100 -0.087 0.000 1.005 210 T CB 0.277 69.139 68.868 -0.009 0.000 1.097 210 T HN 0.344 nan 8.240 nan 0.000 0.532 211 N N 1.046 119.708 118.700 -0.063 0.000 2.362 211 N HA 0.475 5.215 4.740 0.000 0.000 0.298 211 N C -2.041 173.383 175.510 -0.143 0.000 1.048 211 N CA -1.928 51.077 53.050 -0.076 0.000 0.858 211 N CB 1.873 40.593 38.487 0.388 0.000 1.218 211 N HN 0.190 nan 8.380 nan 0.000 0.488 212 P HA 0.196 nan 4.420 nan 0.000 0.275 212 P C -0.076 176.902 177.300 -0.538 0.000 1.310 212 P CA 0.180 62.998 63.100 -0.471 0.000 0.904 212 P CB 0.153 31.541 31.700 -0.520 0.000 1.381 213 F N 0.366 120.171 119.950 -0.242 0.000 2.811 213 F HA 0.253 4.780 4.527 0.000 0.000 0.301 213 F C 1.359 177.154 175.800 -0.008 0.000 1.151 213 F CA -0.307 57.533 58.000 -0.267 0.000 1.412 213 F CB -0.966 37.829 39.000 -0.342 0.000 1.113 213 F HN -0.292 nan 8.300 nan 0.000 0.579 214 L N -0.203 121.005 121.223 -0.026 0.000 3.737 214 L HA -0.308 4.032 4.340 0.000 0.000 0.418 214 L C 0.439 177.400 176.870 0.152 0.000 1.216 214 L CA 0.036 54.828 54.840 -0.079 0.000 0.915 214 L CB -1.494 40.491 42.059 -0.124 0.000 1.834 214 L HN 0.084 nan 8.230 nan 0.000 0.943 215 R N -0.189 120.423 120.500 0.187 0.000 2.590 215 R HA 0.348 4.688 4.340 0.000 0.000 0.274 215 R C 0.113 176.493 176.300 0.133 0.000 1.061 215 R CA 0.002 56.227 56.100 0.209 0.000 1.081 215 R CB 0.576 30.940 30.300 0.106 0.000 0.984 215 R HN 0.239 nan 8.270 nan 0.000 0.448 216 C N 1.399 120.784 119.300 0.141 0.000 2.454 216 C HA 0.629 5.089 4.460 0.000 0.000 0.336 216 C C 0.260 175.270 174.990 0.033 0.000 1.189 216 C CA -0.781 58.274 59.018 0.061 0.000 1.877 216 C CB 1.918 29.685 27.740 0.046 0.000 2.348 216 C HN 0.457 nan 8.230 nan 0.000 0.508 217 V N 1.431 121.358 119.914 0.022 0.000 2.628 217 V HA 0.306 4.426 4.120 0.000 0.000 0.306 217 V C -0.304 175.797 176.094 0.011 0.000 1.045 217 V CA -0.132 62.189 62.300 0.036 0.000 0.905 217 V CB 1.905 33.780 31.823 0.088 0.000 0.997 217 V HN 0.889 nan 8.190 nan 0.000 0.436 218 D N 3.788 124.187 120.400 -0.002 0.000 2.455 218 D HA 0.171 4.811 4.640 0.000 0.000 0.234 218 D C 1.233 177.529 176.300 -0.006 0.000 1.224 218 D CA 0.226 54.214 54.000 -0.019 0.000 0.999 218 D CB 0.383 41.166 40.800 -0.029 0.000 1.072 218 D HN 0.471 nan 8.370 nan 0.000 0.514 219 I N 1.777 122.348 120.570 0.002 0.000 2.145 219 I HA -0.308 3.862 4.170 0.000 0.000 0.244 219 I C 2.336 178.441 176.117 -0.019 0.000 1.075 219 I CA 1.222 62.527 61.300 0.008 0.000 1.332 219 I CB -0.056 37.947 38.000 0.004 0.000 1.033 219 I HN 0.445 nan 8.210 nan 0.000 0.410 220 E N 0.588 120.774 120.200 -0.025 0.000 2.077 220 E HA -0.263 4.087 4.350 0.000 0.000 0.193 220 E C 2.176 178.743 176.600 -0.054 0.000 0.989 220 E CA 1.347 57.725 56.400 -0.036 0.000 0.800 220 E CB -0.014 29.673 29.700 -0.023 0.000 0.746 220 E HN 0.334 nan 8.360 nan 0.000 0.452 221 L N 0.364 121.559 121.223 -0.046 0.000 2.005 221 L HA -0.115 4.225 4.340 0.000 0.000 0.207 221 L C 2.328 179.146 176.870 -0.087 0.000 1.072 221 L CA 1.350 56.157 54.840 -0.055 0.000 0.744 221 L CB -0.770 41.265 42.059 -0.040 0.000 0.895 221 L HN -0.016 nan 8.230 nan 0.000 0.433 222 V N -0.539 119.321 119.914 -0.089 0.000 2.380 222 V HA -0.315 3.805 4.120 0.000 0.000 0.251 222 V C 2.678 178.673 176.094 -0.164 0.000 1.063 222 V CA 2.033 64.247 62.300 -0.143 0.000 1.055 222 V CB -0.439 31.334 31.823 -0.084 0.000 0.657 222 V HN 0.586 nan 8.190 nan 0.000 0.455 223 S N -1.204 114.399 115.700 -0.160 0.000 2.383 223 S HA -0.215 4.255 4.470 0.000 0.000 0.227 223 S C 1.982 176.308 174.600 -0.458 0.000 1.026 223 S CA 1.631 59.624 58.200 -0.344 0.000 0.981 223 S CB -0.195 62.831 63.200 -0.290 0.000 0.818 223 S HN 0.536 nan 8.310 nan 0.000 0.472 224 K N 1.017 121.280 120.400 -0.228 0.000 2.026 224 K HA 0.036 4.356 4.320 0.000 0.000 0.208 224 K C 1.929 178.476 176.600 -0.087 0.000 1.048 224 K CA 0.999 57.208 56.287 -0.131 0.000 0.929 224 K CB -0.249 32.210 32.500 -0.069 0.000 0.713 224 K HN 0.260 nan 8.250 nan 0.000 0.439 225 L N 0.125 121.289 121.223 -0.099 0.000 1.989 225 L HA -0.304 4.036 4.340 0.000 0.000 0.211 225 L C 2.600 179.444 176.870 -0.044 0.000 1.071 225 L CA 1.310 56.106 54.840 -0.073 0.000 0.749 225 L CB -0.959 41.035 42.059 -0.107 0.000 0.890 225 L HN 0.341 nan 8.230 nan 0.000 0.431 226 C N -0.495 118.764 119.300 -0.068 0.000 2.388 226 C HA -0.219 4.241 4.460 0.000 0.000 0.277 226 C C 2.651 177.735 174.990 0.156 0.000 1.210 226 C CA 0.945 59.981 59.018 0.030 0.000 1.743 226 C CB -1.405 26.371 27.740 0.059 0.000 2.047 226 C HN 0.505 nan 8.230 nan 0.000 0.458 227 H N -0.363 118.719 119.070 0.021 0.000 2.489 227 H HA -0.166 4.390 4.556 0.001 0.000 0.295 227 H C 2.262 177.599 175.328 0.015 0.000 1.082 227 H CA 1.128 57.190 56.048 0.024 0.000 1.295 227 H CB -0.074 29.703 29.762 0.024 0.000 1.380 227 H HN 0.639 nan 8.280 nan 0.000 0.548 228 E N 0.903 121.178 120.200 0.125 0.000 2.072 228 E HA -0.106 4.245 4.350 0.000 0.000 0.191 228 E C 1.143 177.774 176.600 0.052 0.000 0.985 228 E CA 0.711 57.151 56.400 0.066 0.000 0.801 228 E CB 0.339 30.058 29.700 0.031 0.000 0.750 228 E HN 0.244 nan 8.360 nan 0.000 0.452 229 K N -0.661 119.771 120.400 0.053 0.000 2.446 229 K HA 0.136 4.456 4.320 0.000 0.000 0.203 229 K C 0.745 177.378 176.600 0.055 0.000 1.027 229 K CA 0.619 56.931 56.287 0.042 0.000 1.166 229 K CB 1.064 33.582 32.500 0.029 0.000 0.869 229 K HN 0.285 nan 8.250 nan 0.000 0.504 230 G N 1.333 110.174 108.800 0.068 0.000 2.189 230 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 230 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 230 G C 0.461 175.409 174.900 0.080 0.000 0.975 230 G CA 0.485 45.620 45.100 0.058 0.000 0.644 230 G HN 0.559 nan 8.290 nan 0.000 0.537 231 A N -0.337 122.556 122.820 0.122 0.000 2.366 231 A HA 0.707 5.027 4.320 0.000 0.000 0.249 231 A C 0.596 178.306 177.584 0.211 0.000 1.084 231 A CA 0.076 52.206 52.037 0.155 0.000 0.794 231 A CB 0.473 19.571 19.000 0.164 0.000 1.034 231 A HN 0.806 nan 8.150 nan 0.000 0.491 232 L N 1.077 122.419 121.223 0.198 0.000 2.334 232 L HA 0.522 4.862 4.340 0.000 0.000 0.275 232 L C -0.836 176.201 176.870 0.278 0.000 1.036 232 L CA -0.725 54.239 54.840 0.206 0.000 0.807 232 L CB 1.827 43.967 42.059 0.134 0.000 1.231 232 L HN 0.434 nan 8.230 nan 0.000 0.438 233 V N 1.849 121.945 119.914 0.303 0.000 2.444 233 V HA 0.292 4.413 4.120 0.000 0.000 0.294 233 V C -0.599 175.603 176.094 0.181 0.000 1.022 233 V CA -0.607 61.857 62.300 0.275 0.000 0.850 233 V CB 1.732 33.703 31.823 0.246 0.000 0.992 233 V HN 0.849 nan 8.190 nan 0.000 0.426 234 C N 7.583 126.958 119.300 0.125 0.000 2.364 234 C HA 0.715 5.175 4.460 0.000 0.000 0.324 234 C C -0.779 174.179 174.990 -0.053 0.000 1.234 234 C CA -0.452 58.625 59.018 0.098 0.000 1.417 234 C CB -0.005 27.869 27.740 0.225 0.000 2.101 234 C HN 0.738 nan 8.230 nan 0.000 0.466 235 I N 5.311 125.841 120.570 -0.066 0.000 2.378 235 I HA 0.316 4.486 4.170 0.000 0.000 0.291 235 I C -0.161 175.850 176.117 -0.175 0.000 0.992 235 I CA 0.121 61.320 61.300 -0.168 0.000 1.154 235 I CB 1.621 39.565 38.000 -0.094 0.000 1.315 235 I HN 0.699 nan 8.210 nan 0.000 0.448 236 D N 5.170 125.421 120.400 -0.249 0.000 2.441 236 D HA 0.246 4.886 4.640 0.000 0.000 0.221 236 D C 1.068 177.251 176.300 -0.195 0.000 1.156 236 D CA -0.223 53.663 54.000 -0.190 0.000 0.896 236 D CB 1.003 41.729 40.800 -0.122 0.000 1.028 236 D HN 0.735 nan 8.370 nan 0.000 0.509 237 G N 2.713 111.288 108.800 -0.374 0.000 3.279 237 G HA2 -0.085 3.875 3.960 0.000 0.000 0.230 237 G HA3 -0.085 3.875 3.960 0.000 0.000 0.230 237 G C 1.341 176.201 174.900 -0.067 0.000 1.230 237 G CA 0.017 44.968 45.100 -0.248 0.000 0.891 237 G HN 0.476 nan 8.290 nan 0.000 0.518 238 T N 1.019 115.563 114.554 -0.018 0.000 2.620 238 T HA -0.244 4.106 4.350 0.000 0.000 0.267 238 T C 1.855 176.755 174.700 0.334 0.000 1.044 238 T CA 1.379 63.594 62.100 0.192 0.000 1.161 238 T CB -0.327 68.571 68.868 0.050 0.000 0.862 238 T HN 0.329 nan 8.240 nan 0.000 0.438 239 F N 1.063 121.191 119.950 0.297 0.000 2.325 239 F HA 0.151 4.679 4.527 0.001 0.000 0.299 239 F C 2.462 178.303 175.800 0.070 0.000 1.090 239 F CA 0.578 58.750 58.000 0.286 0.000 1.392 239 F CB -0.564 38.513 39.000 0.129 0.000 1.053 239 F HN 0.145 nan 8.300 nan 0.000 0.521 240 A N -1.168 121.786 122.820 0.223 0.000 1.832 240 A HA 0.139 4.459 4.320 0.000 0.000 0.214 240 A C 0.863 178.437 177.584 -0.018 0.000 1.204 240 A CA 1.601 53.679 52.037 0.070 0.000 0.606 240 A CB -0.650 18.391 19.000 0.068 0.000 0.849 240 A HN 0.250 nan 8.150 nan 0.000 0.445 241 T N -2.088 112.534 114.554 0.112 0.000 0.541 241 T HA -0.053 4.297 4.350 0.000 0.000 0.774 241 T C -2.751 171.989 174.700 0.066 0.000 0.992 241 T CA 0.084 62.215 62.100 0.052 0.000 4.077 241 T CB -0.468 68.308 68.868 -0.153 0.000 2.303 241 T HN 0.219 nan 8.240 nan 0.000 0.398 242 P HA 0.137 nan 4.420 nan 0.000 0.244 242 P C 1.197 178.482 177.300 -0.026 0.000 1.211 242 P CA 0.617 63.713 63.100 -0.006 0.000 0.760 242 P CB 0.036 31.684 31.700 -0.087 0.000 0.961 243 L N -1.143 120.054 121.223 -0.042 0.000 2.388 243 L HA 0.159 4.499 4.340 0.000 0.000 0.209 243 L C 1.732 178.563 176.870 -0.064 0.000 1.061 243 L CA 0.554 55.366 54.840 -0.047 0.000 0.834 243 L CB -0.499 41.534 42.059 -0.042 0.000 1.029 243 L HN -0.095 nan 8.230 nan 0.000 0.473 244 N N 0.397 119.048 118.700 -0.081 0.000 2.412 244 N HA -0.010 4.730 4.740 0.000 0.000 0.184 244 N C 0.149 175.602 175.510 -0.096 0.000 1.101 244 N CA 0.259 53.237 53.050 -0.120 0.000 0.881 244 N CB 0.414 38.811 38.487 -0.150 0.000 0.969 244 N HN 0.492 nan 8.380 nan 0.000 0.459 245 Q N -1.192 118.580 119.800 -0.047 0.000 2.647 245 Q HA 0.230 4.570 4.340 0.000 0.000 0.283 245 Q C -1.782 174.219 176.000 0.002 0.000 0.943 245 Q CA -0.840 54.946 55.803 -0.028 0.000 0.813 245 Q CB 1.036 29.760 28.738 -0.024 0.000 1.477 245 Q HN -0.252 nan 8.270 nan 0.000 0.393 246 K N 1.498 121.899 120.400 0.002 0.000 2.606 246 K HA 0.383 4.703 4.320 0.000 0.000 0.196 246 K C 0.408 177.020 176.600 0.020 0.000 1.048 246 K CA 0.275 56.572 56.287 0.016 0.000 1.017 246 K CB 1.346 33.851 32.500 0.008 0.000 1.413 246 K HN 0.726 nan 8.250 nan 0.000 0.568 247 A N 1.941 124.776 122.820 0.025 0.000 1.997 247 A HA -0.187 4.133 4.320 0.000 0.000 0.221 247 A C 1.926 179.528 177.584 0.029 0.000 1.172 247 A CA 1.445 53.493 52.037 0.019 0.000 0.645 247 A CB -0.382 18.622 19.000 0.007 0.000 0.813 247 A HN 0.560 nan 8.150 nan 0.000 0.454 248 L N -1.416 119.830 121.223 0.038 0.000 2.072 248 L HA -0.160 4.180 4.340 0.000 0.000 0.205 248 L C 3.125 180.018 176.870 0.039 0.000 1.079 248 L CA 1.054 55.921 54.840 0.045 0.000 0.752 248 L CB -0.627 41.458 42.059 0.044 0.000 0.906 248 L HN 0.471 nan 8.230 nan 0.000 0.436 249 A N 0.234 123.071 122.820 0.028 0.000 1.933 249 A HA -0.135 4.185 4.320 0.000 0.000 0.218 249 A C 2.089 179.685 177.584 0.020 0.000 1.175 249 A CA 1.163 53.213 52.037 0.022 0.000 0.628 249 A CB -0.632 18.376 19.000 0.013 0.000 0.814 249 A HN 0.403 nan 8.150 nan 0.000 0.444 250 L N -1.586 119.646 121.223 0.015 0.000 2.622 250 L HA 0.108 4.448 4.340 0.000 0.000 0.233 250 L C 1.795 178.670 176.870 0.007 0.000 1.156 250 L CA 0.695 55.539 54.840 0.007 0.000 0.866 250 L CB -0.445 41.614 42.059 0.000 0.000 0.980 250 L HN 0.630 nan 8.230 nan 0.000 0.448 251 G N -0.823 107.994 108.800 0.028 0.000 2.380 251 G HA2 -0.186 3.774 3.960 0.000 0.000 0.197 251 G HA3 -0.186 3.774 3.960 0.000 0.000 0.197 251 G C 0.479 175.430 174.900 0.085 0.000 1.001 251 G CA -0.214 44.911 45.100 0.042 0.000 0.668 251 G HN 0.428 nan 8.290 nan 0.000 0.483 252 A N 0.871 123.729 122.820 0.064 0.000 2.561 252 A HA 0.441 4.761 4.320 0.000 0.000 0.234 252 A C 1.225 178.894 177.584 0.142 0.000 1.055 252 A CA 1.198 53.295 52.037 0.100 0.000 0.756 252 A CB 0.153 19.190 19.000 0.062 0.000 0.986 252 A HN 0.321 nan 8.150 nan 0.000 0.505 253 D N 0.679 121.190 120.400 0.185 0.000 2.137 253 D HA 0.057 4.697 4.640 0.000 0.000 0.202 253 D C 0.102 176.455 176.300 0.088 0.000 0.970 253 D CA 1.296 55.377 54.000 0.136 0.000 0.837 253 D CB 0.060 40.937 40.800 0.128 0.000 0.981 253 D HN 0.471 nan 8.370 nan 0.000 0.475 254 L N 0.418 121.693 121.223 0.088 0.000 2.422 254 L HA 0.423 4.763 4.340 0.000 0.000 0.264 254 L C -0.813 176.088 176.870 0.051 0.000 0.984 254 L CA -0.820 54.059 54.840 0.065 0.000 0.819 254 L CB 3.353 45.452 42.059 0.066 0.000 1.330 254 L HN -0.291 nan 8.230 nan 0.000 0.410 255 V N 4.489 124.426 119.914 0.039 0.000 2.531 255 V HA 0.737 4.857 4.120 0.000 0.000 0.301 255 V C -1.256 174.837 176.094 -0.002 0.000 1.034 255 V CA -0.488 61.811 62.300 -0.001 0.000 0.865 255 V CB 1.905 33.741 31.823 0.022 0.000 0.995 255 V HN 0.609 nan 8.190 nan 0.000 0.424 256 L N 5.557 126.732 121.223 -0.079 0.000 2.370 256 L HA 0.812 5.152 4.340 0.000 0.000 0.266 256 L C -0.776 175.969 176.870 -0.210 0.000 1.002 256 L CA 0.039 54.852 54.840 -0.044 0.000 0.818 256 L CB 2.243 44.313 42.059 0.018 0.000 1.325 256 L HN 0.738 nan 8.230 nan 0.000 0.418 257 H N 0.825 119.891 119.070 -0.006 0.000 2.907 257 H HA 0.489 5.045 4.556 -0.000 0.000 0.361 257 H C -1.025 174.268 175.328 -0.058 0.000 1.194 257 H CA -0.630 55.407 56.048 -0.017 0.000 1.152 257 H CB 2.295 32.052 29.762 -0.007 0.000 1.867 257 H HN 0.725 nan 8.280 nan 0.000 0.561 258 S N 0.732 116.466 115.700 0.056 0.000 2.457 258 S HA 0.337 4.807 4.470 0.000 0.000 0.216 258 S C 1.063 175.622 174.600 -0.068 0.000 1.392 258 S CA -0.195 57.964 58.200 -0.069 0.000 1.102 258 S CB -0.159 62.928 63.200 -0.188 0.000 1.114 258 S HN 0.716 nan 8.310 nan 0.000 0.484 259 A N 3.365 126.161 122.820 -0.039 0.000 2.245 259 A HA -0.051 4.269 4.320 0.000 0.000 0.217 259 A C 1.973 179.499 177.584 -0.098 0.000 1.171 259 A CA 2.013 54.017 52.037 -0.055 0.000 0.688 259 A CB -1.087 17.880 19.000 -0.055 0.000 0.781 259 A HN 0.753 nan 8.150 nan 0.000 0.479 260 T N -0.119 114.349 114.554 -0.144 0.000 2.929 260 T HA -0.090 4.260 4.350 0.000 0.000 0.271 260 T C 1.701 176.243 174.700 -0.263 0.000 1.085 260 T CA 1.445 63.434 62.100 -0.185 0.000 1.125 260 T CB -0.019 68.724 68.868 -0.209 0.000 0.874 260 T HN 0.534 nan 8.240 nan 0.000 0.494 261 K N 0.667 120.871 120.400 -0.328 0.000 2.564 261 K HA 0.255 4.575 4.320 0.000 0.000 0.204 261 K C 1.770 178.160 176.600 -0.349 0.000 1.073 261 K CA 0.452 56.439 56.287 -0.501 0.000 1.137 261 K CB -1.042 31.000 32.500 -0.764 0.000 1.490 261 K HN 0.210 nan 8.250 nan 0.000 0.466 262 F N 1.994 121.899 119.950 -0.075 0.000 2.128 262 F HA 0.031 4.559 4.527 0.001 0.000 0.295 262 F C 2.506 178.290 175.800 -0.027 0.000 1.100 262 F CA 0.783 58.778 58.000 -0.007 0.000 1.260 262 F CB -0.755 38.276 39.000 0.052 0.000 1.009 262 F HN -0.017 nan 8.300 nan 0.000 0.476 263 L N -0.346 120.953 121.223 0.127 0.000 1.990 263 L HA -0.229 4.111 4.340 0.000 0.000 0.213 263 L C 2.749 179.636 176.870 0.028 0.000 1.072 263 L CA 1.768 56.627 54.840 0.032 0.000 0.755 263 L CB -1.573 40.460 42.059 -0.043 0.000 0.889 263 L HN 0.299 nan 8.230 nan 0.000 0.432 264 G N -1.444 107.358 108.800 0.003 0.000 2.404 264 G HA2 -0.031 3.929 3.960 0.000 0.000 0.215 264 G HA3 -0.031 3.929 3.960 0.000 0.000 0.215 264 G C 1.345 176.323 174.900 0.131 0.000 1.174 264 G CA 0.884 45.998 45.100 0.023 0.000 0.780 264 G HN 0.617 nan 8.290 nan 0.000 0.537 265 G N -0.829 107.996 108.800 0.041 0.000 2.205 265 G HA2 -0.324 3.636 3.960 0.000 0.000 0.269 265 G HA3 -0.324 3.636 3.960 0.000 0.000 0.269 265 G C 0.692 175.486 174.900 -0.176 0.000 0.977 265 G CA 1.303 46.384 45.100 -0.033 0.000 0.652 265 G HN 0.720 nan 8.290 nan 0.000 0.539 266 H N -0.699 118.335 119.070 -0.061 0.000 2.785 266 H HA 0.303 4.859 4.556 0.000 0.000 0.268 266 H C 1.259 176.546 175.328 -0.069 0.000 1.153 266 H CA -0.159 55.859 56.048 -0.049 0.000 1.111 266 H CB 0.349 30.089 29.762 -0.038 0.000 1.633 266 H HN 0.276 nan 8.280 nan 0.000 0.576 267 N N 1.690 120.378 118.700 -0.021 0.000 2.725 267 N HA -0.169 4.571 4.740 0.000 0.000 0.249 267 N C -0.557 174.918 175.510 -0.059 0.000 1.103 267 N CA 1.532 54.537 53.050 -0.075 0.000 0.707 267 N CB -1.030 37.405 38.487 -0.087 0.000 1.043 267 N HN 0.731 nan 8.380 nan 0.000 0.553 268 D N -1.582 118.800 120.400 -0.031 0.000 2.740 268 D HA 0.406 5.046 4.640 0.000 0.000 0.301 268 D C -0.069 176.202 176.300 -0.048 0.000 1.408 268 D CA -0.549 53.428 54.000 -0.039 0.000 0.808 268 D CB 0.134 40.923 40.800 -0.020 0.000 1.128 268 D HN 0.066 nan 8.370 nan 0.000 0.465 269 V N -0.089 119.788 119.914 -0.062 0.000 2.963 269 V HA 0.269 4.389 4.120 0.000 0.000 0.272 269 V C -1.934 174.113 176.094 -0.079 0.000 1.559 269 V CA -0.845 61.417 62.300 -0.062 0.000 0.959 269 V CB 1.638 33.430 31.823 -0.052 0.000 1.202 269 V HN 0.168 nan 8.190 nan 0.000 0.447 270 L N 5.209 126.386 121.223 -0.075 0.000 2.352 270 L HA 1.046 5.386 4.340 0.000 0.000 0.269 270 L C 0.222 177.048 176.870 -0.073 0.000 1.034 270 L CA -0.147 54.641 54.840 -0.086 0.000 0.806 270 L CB 1.592 43.603 42.059 -0.080 0.000 1.244 270 L HN 1.083 nan 8.230 nan 0.000 0.447 271 A N 0.685 123.457 122.820 -0.080 0.000 2.581 271 A HA 0.673 4.993 4.320 0.000 0.000 0.294 271 A C -0.773 176.768 177.584 -0.071 0.000 1.035 271 A CA -0.033 51.964 52.037 -0.067 0.000 0.684 271 A CB 1.085 20.049 19.000 -0.060 0.000 1.282 271 A HN 0.806 nan 8.150 nan 0.000 0.417 272 G N -1.008 107.753 108.800 -0.065 0.000 2.568 272 G HA2 0.630 4.590 3.960 0.000 0.000 0.313 272 G HA3 0.630 4.590 3.960 0.000 0.000 0.313 272 G C -0.998 173.874 174.900 -0.047 0.000 1.227 272 G CA -0.458 44.604 45.100 -0.063 0.000 0.979 272 G HN 1.482 nan 8.290 nan 0.000 0.486 273 C N -0.192 119.096 119.300 -0.020 0.000 2.891 273 C HA 0.705 5.165 4.460 0.000 0.000 0.342 273 C C -1.039 173.963 174.990 0.020 0.000 1.126 273 C CA -0.528 58.496 59.018 0.010 0.000 1.322 273 C CB 0.386 28.174 27.740 0.079 0.000 1.763 273 C HN 0.591 nan 8.230 nan 0.000 0.491 274 I N 4.175 124.748 120.570 0.005 0.000 2.599 274 I HA 0.321 4.491 4.170 0.000 0.000 0.285 274 I C -0.348 175.779 176.117 0.017 0.000 1.168 274 I CA 0.202 61.507 61.300 0.009 0.000 1.060 274 I CB 1.827 39.810 38.000 -0.028 0.000 1.249 274 I HN 0.547 nan 8.210 nan 0.000 0.442 275 S N 3.265 118.991 115.700 0.044 0.000 2.568 275 S HA 1.003 5.473 4.470 0.000 0.000 0.302 275 S C 0.113 174.736 174.600 0.038 0.000 1.082 275 S CA -0.646 57.578 58.200 0.039 0.000 1.009 275 S CB 2.391 65.623 63.200 0.054 0.000 1.069 275 S HN 0.985 nan 8.310 nan 0.000 0.500 276 G N 1.056 109.875 108.800 0.032 0.000 2.336 276 G HA2 0.414 4.374 3.960 0.000 0.000 0.286 276 G HA3 0.414 4.374 3.960 0.000 0.000 0.286 276 G C -3.571 171.345 174.900 0.027 0.000 1.269 276 G CA -0.728 44.392 45.100 0.033 0.000 0.873 276 G HN 0.503 nan 8.290 nan 0.000 0.494 277 P HA 0.321 nan 4.420 nan 0.000 0.274 277 P C 1.049 178.358 177.300 0.016 0.000 1.231 277 P CA -0.460 62.652 63.100 0.019 0.000 0.790 277 P CB 1.820 33.529 31.700 0.015 0.000 0.951 278 L N 2.409 123.641 121.223 0.016 0.000 1.990 278 L HA -0.222 4.118 4.340 0.000 0.000 0.213 278 L C 2.658 179.535 176.870 0.011 0.000 1.072 278 L CA 2.061 56.911 54.840 0.016 0.000 0.755 278 L CB -0.629 41.441 42.059 0.018 0.000 0.889 278 L HN 0.453 nan 8.230 nan 0.000 0.432 279 K N -0.591 119.814 120.400 0.009 0.000 2.127 279 K HA -0.236 4.084 4.320 0.000 0.000 0.208 279 K C 2.002 178.605 176.600 0.004 0.000 1.047 279 K CA 1.692 57.982 56.287 0.005 0.000 0.927 279 K CB -0.131 32.370 32.500 0.002 0.000 0.716 279 K HN 0.367 nan 8.250 nan 0.000 0.450 280 L N -0.482 120.745 121.223 0.006 0.000 2.189 280 L HA -0.083 4.257 4.340 0.000 0.000 0.199 280 L C 2.360 179.232 176.870 0.004 0.000 1.074 280 L CA 0.404 55.248 54.840 0.007 0.000 0.783 280 L CB -0.321 41.746 42.059 0.013 0.000 0.955 280 L HN 0.002 nan 8.230 nan 0.000 0.460 281 V N -0.179 119.738 119.914 0.004 0.000 2.594 281 V HA -0.254 3.866 4.120 0.000 0.000 0.253 281 V C 2.705 178.791 176.094 -0.014 0.000 1.069 281 V CA 2.137 64.434 62.300 -0.005 0.000 1.082 281 V CB -0.023 31.801 31.823 0.001 0.000 0.680 281 V HN 0.643 nan 8.190 nan 0.000 0.469 282 S N -1.350 114.346 115.700 -0.006 0.000 2.428 282 S HA -0.120 4.350 4.470 0.000 0.000 0.230 282 S C 1.841 176.426 174.600 -0.025 0.000 1.014 282 S CA 1.040 59.233 58.200 -0.012 0.000 0.957 282 S CB -0.371 62.831 63.200 0.003 0.000 0.784 282 S HN 0.672 nan 8.310 nan 0.000 0.499 283 E N 1.204 121.395 120.200 -0.015 0.000 2.150 283 E HA 0.045 4.395 4.350 0.000 0.000 0.193 283 E C 1.895 178.484 176.600 -0.018 0.000 0.985 283 E CA 0.922 57.315 56.400 -0.012 0.000 0.814 283 E CB -0.228 29.471 29.700 -0.001 0.000 0.752 283 E HN 0.683 nan 8.360 nan 0.000 0.466 284 I N 0.226 120.782 120.570 -0.024 0.000 2.480 284 I HA -0.152 4.018 4.170 0.000 0.000 0.251 284 I C 2.592 178.684 176.117 -0.041 0.000 1.124 284 I CA 0.498 61.782 61.300 -0.026 0.000 1.444 284 I CB -0.164 37.814 38.000 -0.037 0.000 1.098 284 I HN -0.042 nan 8.210 nan 0.000 0.428 285 R N 1.670 122.123 120.500 -0.078 0.000 2.105 285 R HA -0.201 4.139 4.340 0.000 0.000 0.239 285 R C 1.975 178.081 176.300 -0.323 0.000 1.135 285 R CA 1.876 57.885 56.100 -0.153 0.000 0.967 285 R CB -0.269 29.950 30.300 -0.135 0.000 0.861 285 R HN 0.292 nan 8.270 nan 0.000 0.442 286 N N 0.564 119.144 118.700 -0.201 0.000 2.039 286 N HA -0.176 4.564 4.740 0.000 0.000 0.193 286 N C 1.535 177.017 175.510 -0.046 0.000 1.044 286 N CA 1.455 54.415 53.050 -0.149 0.000 0.847 286 N CB -0.576 37.885 38.487 -0.044 0.000 1.030 286 N HN 0.215 nan 8.380 nan 0.000 0.422 287 L N 0.719 121.944 121.223 0.003 0.000 2.261 287 L HA -0.151 4.189 4.340 0.000 0.000 0.216 287 L C 2.038 178.964 176.870 0.093 0.000 1.114 287 L CA 1.684 56.554 54.840 0.050 0.000 0.777 287 L CB -0.763 41.323 42.059 0.045 0.000 0.910 287 L HN 0.294 nan 8.230 nan 0.000 0.440 288 H N -1.331 117.719 119.070 -0.034 0.000 2.395 288 H HA -0.105 4.451 4.556 0.000 0.000 0.299 288 H C 1.968 177.391 175.328 0.158 0.000 1.070 288 H CA 2.149 58.205 56.048 0.014 0.000 1.356 288 H CB -0.224 29.513 29.762 -0.042 0.000 1.401 288 H HN 0.612 nan 8.280 nan 0.000 0.524 289 H N -1.140 117.965 119.070 0.059 0.000 2.521 289 H HA 0.008 4.564 4.556 0.000 0.000 0.286 289 H C 1.735 177.146 175.328 0.139 0.000 1.034 289 H CA 0.818 56.942 56.048 0.127 0.000 1.278 289 H CB 0.464 30.341 29.762 0.191 0.000 1.386 289 H HN 0.369 nan 8.280 nan 0.000 0.567 290 I N -0.149 120.533 120.570 0.187 0.000 2.810 290 I HA -0.125 4.045 4.170 0.000 0.000 0.262 290 I C 1.542 177.708 176.117 0.082 0.000 1.131 290 I CA 0.422 61.802 61.300 0.134 0.000 1.453 290 I CB 0.274 38.336 38.000 0.103 0.000 1.161 290 I HN 0.163 nan 8.210 nan 0.000 0.444 291 L N 0.841 122.100 121.223 0.060 0.000 2.395 291 L HA 0.127 4.467 4.340 0.000 0.000 0.218 291 L C 1.245 178.120 176.870 0.008 0.000 1.130 291 L CA 0.407 55.273 54.840 0.044 0.000 0.826 291 L CB -0.891 41.204 42.059 0.061 0.000 0.941 291 L HN 0.417 nan 8.230 nan 0.000 0.451 292 G N 1.144 109.911 108.800 -0.054 0.000 2.369 292 G HA2 -0.236 3.724 3.960 0.000 0.000 0.286 292 G HA3 -0.236 3.724 3.960 0.000 0.000 0.286 292 G C 0.609 175.459 174.900 -0.084 0.000 0.938 292 G CA 0.302 45.327 45.100 -0.126 0.000 1.271 292 G HN 0.541 nan 8.290 nan 0.000 0.488 293 G N -0.228 108.549 108.800 -0.038 0.000 4.084 293 G HA2 0.695 4.655 3.960 0.000 0.000 0.293 293 G HA3 0.695 4.655 3.960 0.000 0.000 0.293 293 G C 0.834 175.832 174.900 0.165 0.000 1.303 293 G CA 0.826 45.973 45.100 0.078 0.000 1.289 293 G HN 1.513 nan 8.290 nan 0.000 0.609 294 A N 0.091 122.944 122.820 0.054 0.000 2.536 294 A HA 0.411 4.731 4.320 0.000 0.000 0.234 294 A C 0.019 177.637 177.584 0.058 0.000 1.076 294 A CA 0.045 52.136 52.037 0.090 0.000 0.769 294 A CB 0.475 19.453 19.000 -0.037 0.000 1.020 294 A HN 0.844 nan 8.150 nan 0.000 0.508 295 L N 1.763 123.014 121.223 0.047 0.000 2.295 295 L HA 0.323 4.663 4.340 0.000 0.000 0.285 295 L C 0.366 177.220 176.870 -0.027 0.000 1.035 295 L CA -0.467 54.374 54.840 0.002 0.000 0.806 295 L CB 1.018 43.075 42.059 -0.004 0.000 1.214 295 L HN 0.822 nan 8.230 nan 0.000 0.426 296 N N 5.285 123.964 118.700 -0.034 0.000 2.513 296 N HA 0.124 4.864 4.740 0.000 0.000 0.268 296 N C -1.944 173.546 175.510 -0.033 0.000 1.180 296 N CA -1.129 51.895 53.050 -0.044 0.000 0.948 296 N CB 1.706 40.168 38.487 -0.041 0.000 1.083 296 N HN 0.472 nan 8.380 nan 0.000 0.455 297 P HA -0.108 nan 4.420 nan 0.000 0.217 297 P C 0.701 178.011 177.300 0.016 0.000 1.148 297 P CA 1.206 64.295 63.100 -0.018 0.000 0.828 297 P CB 0.249 31.929 31.700 -0.033 0.000 0.783 298 N N -0.670 118.031 118.700 0.001 0.000 2.244 298 N HA -0.087 4.653 4.740 0.000 0.000 0.183 298 N C 1.646 177.185 175.510 0.048 0.000 1.016 298 N CA 1.389 54.454 53.050 0.025 0.000 0.866 298 N CB -0.483 37.999 38.487 -0.008 0.000 0.980 298 N HN 0.118 nan 8.380 nan 0.000 0.430 299 A N 1.298 124.125 122.820 0.012 0.000 1.872 299 A HA 0.152 4.472 4.320 0.000 0.000 0.214 299 A C 2.414 179.997 177.584 -0.002 0.000 1.187 299 A CA 1.471 53.506 52.037 -0.004 0.000 0.614 299 A CB -0.753 18.233 19.000 -0.022 0.000 0.826 299 A HN 0.265 nan 8.150 nan 0.000 0.442 300 A N -1.454 121.369 122.820 0.005 0.000 1.948 300 A HA -0.185 4.135 4.320 0.000 0.000 0.220 300 A C 2.140 179.731 177.584 0.011 0.000 1.177 300 A CA 1.856 53.892 52.037 -0.002 0.000 0.636 300 A CB -0.797 18.203 19.000 0.001 0.000 0.815 300 A HN 0.750 nan 8.150 nan 0.000 0.449 301 Y N 0.070 120.338 120.300 -0.053 0.000 2.220 301 Y HA -0.025 4.525 4.550 0.000 0.000 0.291 301 Y C 1.932 177.794 175.900 -0.064 0.000 1.129 301 Y CA 1.472 59.540 58.100 -0.054 0.000 1.161 301 Y CB -0.208 38.222 38.460 -0.050 0.000 0.997 301 Y HN 0.196 nan 8.280 nan 0.000 0.522 302 L N -0.355 120.835 121.223 -0.054 0.000 2.191 302 L HA -0.232 4.108 4.340 0.000 0.000 0.212 302 L C 2.135 178.886 176.870 -0.198 0.000 1.103 302 L CA 1.240 55.997 54.840 -0.140 0.000 0.769 302 L CB -0.379 41.649 42.059 -0.051 0.000 0.908 302 L HN 0.347 nan 8.230 nan 0.000 0.438 303 I N -0.717 119.760 120.570 -0.154 0.000 2.339 303 I HA -0.237 3.933 4.170 0.000 0.000 0.245 303 I C 2.358 178.373 176.117 -0.169 0.000 1.096 303 I CA 0.827 62.051 61.300 -0.126 0.000 1.408 303 I CB -0.014 37.934 38.000 -0.087 0.000 1.092 303 I HN 0.090 nan 8.210 nan 0.000 0.423 304 I N 0.573 121.014 120.570 -0.214 0.000 2.145 304 I HA -0.384 3.786 4.170 0.000 0.000 0.244 304 I C 2.797 178.740 176.117 -0.290 0.000 1.075 304 I CA 1.557 62.718 61.300 -0.232 0.000 1.332 304 I CB -0.462 37.394 38.000 -0.241 0.000 1.033 304 I HN 0.244 nan 8.210 nan 0.000 0.410 305 R N 0.831 121.054 120.500 -0.461 0.000 2.081 305 R HA -0.144 4.196 4.340 0.000 0.000 0.235 305 R C 2.304 178.467 176.300 -0.228 0.000 1.131 305 R CA 1.634 57.487 56.100 -0.412 0.000 0.960 305 R CB -0.514 29.448 30.300 -0.563 0.000 0.856 305 R HN 0.448 nan 8.270 nan 0.000 0.436 306 G N 0.219 108.902 108.800 -0.196 0.000 2.448 306 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 306 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 306 G C 1.303 176.228 174.900 0.042 0.000 1.127 306 G CA 0.372 45.455 45.100 -0.028 0.000 0.766 306 G HN 0.264 nan 8.290 nan 0.000 0.552 307 M N 0.215 119.795 119.600 -0.035 0.000 2.618 307 M HA 0.132 4.612 4.480 0.000 0.000 0.240 307 M C 1.743 178.038 176.300 -0.009 0.000 1.123 307 M CA 0.383 55.672 55.300 -0.019 0.000 1.060 307 M CB 0.228 32.788 32.600 -0.067 0.000 1.535 307 M HN 0.042 nan 8.290 nan 0.000 0.507 308 K N 0.041 120.430 120.400 -0.018 0.000 2.439 308 K HA -0.013 4.307 4.320 0.000 0.000 0.197 308 K C 1.314 177.993 176.600 0.132 0.000 1.041 308 K CA 1.273 57.560 56.287 -0.001 0.000 0.970 308 K CB -0.180 32.295 32.500 -0.041 0.000 0.773 308 K HN 0.375 nan 8.250 nan 0.000 0.479 309 T N -2.386 112.260 114.554 0.154 0.000 3.337 309 T HA 0.130 4.480 4.350 0.000 0.000 0.299 309 T C 1.195 176.001 174.700 0.176 0.000 0.998 309 T CA -0.421 61.780 62.100 0.169 0.000 0.948 309 T CB -0.009 68.910 68.868 0.085 0.000 1.170 309 T HN -0.095 nan 8.240 nan 0.000 0.508 310 L N 2.959 124.321 121.223 0.232 0.000 2.012 310 L HA -0.110 4.230 4.340 0.000 0.000 0.210 310 L C 2.689 179.674 176.870 0.192 0.000 1.073 310 L CA 2.405 57.346 54.840 0.168 0.000 0.748 310 L CB -0.777 41.341 42.059 0.098 0.000 0.891 310 L HN 0.658 nan 8.230 nan 0.000 0.431 311 H N -0.651 118.423 119.070 0.006 0.000 2.321 311 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 311 H C 2.169 177.507 175.328 0.016 0.000 1.087 311 H CA 2.013 58.063 56.048 0.003 0.000 1.319 311 H CB -1.307 28.455 29.762 0.000 0.000 1.379 311 H HN 0.424 nan 8.280 nan 0.000 0.501 312 L N 0.146 121.050 121.223 -0.531 0.000 2.083 312 L HA -0.089 4.251 4.340 0.000 0.000 0.209 312 L C 3.036 179.846 176.870 -0.100 0.000 1.083 312 L CA 1.367 56.005 54.840 -0.336 0.000 0.752 312 L CB -0.438 41.413 42.059 -0.347 0.000 0.899 312 L HN 0.181 nan 8.230 nan 0.000 0.433 313 R N -0.256 120.225 120.500 -0.032 0.000 2.057 313 R HA -0.074 4.266 4.340 0.000 0.000 0.229 313 R C 2.335 178.684 176.300 0.083 0.000 1.136 313 R CA 1.038 57.161 56.100 0.039 0.000 0.952 313 R CB -0.491 29.847 30.300 0.063 0.000 0.848 313 R HN 0.117 nan 8.270 nan 0.000 0.430 314 V N 1.633 121.593 119.914 0.076 0.000 2.392 314 V HA -0.301 3.819 4.120 0.000 0.000 0.249 314 V C 2.298 178.413 176.094 0.036 0.000 1.059 314 V CA 1.795 64.124 62.300 0.047 0.000 1.051 314 V CB -0.546 31.266 31.823 -0.018 0.000 0.658 314 V HN 0.377 nan 8.190 nan 0.000 0.455 315 Q N -0.461 119.351 119.800 0.020 0.000 2.002 315 Q HA -0.321 4.019 4.340 0.000 0.000 0.204 315 Q C 2.395 178.415 176.000 0.033 0.000 0.988 315 Q CA 2.247 58.057 55.803 0.012 0.000 0.843 315 Q CB -0.274 28.459 28.738 -0.008 0.000 0.908 315 Q HN 0.660 nan 8.270 nan 0.000 0.420 316 Q N 0.587 120.411 119.800 0.040 0.000 2.197 316 Q HA -0.225 4.115 4.340 0.000 0.000 0.207 316 Q C 1.763 177.826 176.000 0.106 0.000 0.984 316 Q CA 1.706 57.546 55.803 0.061 0.000 0.869 316 Q CB 0.090 28.867 28.738 0.066 0.000 0.906 316 Q HN 0.375 nan 8.270 nan 0.000 0.426 317 Q N -0.875 119.010 119.800 0.142 0.000 2.187 317 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 317 Q C 1.657 177.772 176.000 0.193 0.000 0.957 317 Q CA 0.936 56.871 55.803 0.220 0.000 0.857 317 Q CB 0.114 29.044 28.738 0.319 0.000 0.929 317 Q HN 0.437 nan 8.270 nan 0.000 0.453 318 N N 0.269 119.050 118.700 0.135 0.000 2.142 318 N HA -0.084 4.656 4.740 0.000 0.000 0.186 318 N C 1.765 177.356 175.510 0.136 0.000 1.023 318 N CA 1.369 54.510 53.050 0.151 0.000 0.852 318 N CB -0.141 38.384 38.487 0.063 0.000 0.998 318 N HN 0.050 nan 8.380 nan 0.000 0.424 319 S N -0.105 115.632 115.700 0.062 0.000 2.338 319 S HA -0.069 4.401 4.470 0.000 0.000 0.218 319 S C 2.016 176.580 174.600 -0.059 0.000 1.032 319 S CA 1.427 59.625 58.200 -0.003 0.000 0.999 319 S CB -0.838 62.339 63.200 -0.038 0.000 0.905 319 S HN 0.331 nan 8.310 nan 0.000 0.439 320 T N 2.676 117.218 114.554 -0.020 0.000 2.760 320 T HA -0.136 4.214 4.350 0.000 0.000 0.269 320 T C 1.976 176.485 174.700 -0.318 0.000 1.047 320 T CA 1.321 63.413 62.100 -0.014 0.000 1.139 320 T CB -0.577 68.338 68.868 0.079 0.000 0.855 320 T HN 0.474 nan 8.240 nan 0.000 0.471 321 A N 1.523 124.185 122.820 -0.263 0.000 1.821 321 A HA 0.048 4.368 4.320 0.000 0.000 0.215 321 A C 2.186 179.452 177.584 -0.531 0.000 1.214 321 A CA 1.325 53.097 52.037 -0.442 0.000 0.608 321 A CB -1.167 17.797 19.000 -0.061 0.000 0.862 321 A HN 0.360 nan 8.150 nan 0.000 0.448 322 L N 0.387 121.441 121.223 -0.281 0.000 2.011 322 L HA -0.304 4.036 4.340 0.000 0.000 0.225 322 L C 2.592 179.358 176.870 -0.173 0.000 1.084 322 L CA 2.607 57.375 54.840 -0.119 0.000 0.791 322 L CB -0.779 41.386 42.059 0.175 0.000 0.898 322 L HN 0.439 nan 8.230 nan 0.000 0.440 323 R N -1.261 119.143 120.500 -0.160 0.000 2.096 323 R HA -0.186 4.154 4.340 0.000 0.000 0.240 323 R C 2.111 178.352 176.300 -0.099 0.000 1.139 323 R CA 1.867 57.877 56.100 -0.149 0.000 0.952 323 R CB -0.725 29.390 30.300 -0.309 0.000 0.854 323 R HN 0.450 nan 8.270 nan 0.000 0.436 324 M N 0.167 119.675 119.600 -0.154 0.000 2.374 324 M HA -0.008 4.472 4.480 0.000 0.000 0.264 324 M C 2.328 178.473 176.300 -0.259 0.000 1.067 324 M CA 0.969 56.129 55.300 -0.234 0.000 1.103 324 M CB -0.690 31.575 32.600 -0.558 0.000 1.402 324 M HN 0.168 nan 8.290 nan 0.000 0.444 325 A N 0.366 123.000 122.820 -0.311 0.000 1.930 325 A HA -0.157 4.163 4.320 0.000 0.000 0.217 325 A C 2.036 179.536 177.584 -0.141 0.000 1.175 325 A CA 1.526 53.416 52.037 -0.244 0.000 0.627 325 A CB -0.436 18.336 19.000 -0.380 0.000 0.815 325 A HN 0.532 nan 8.150 nan 0.000 0.443 326 E N -0.131 119.995 120.200 -0.123 0.000 2.033 326 E HA -0.058 4.292 4.350 0.000 0.000 0.189 326 E C 1.901 178.453 176.600 -0.080 0.000 0.979 326 E CA 0.997 57.346 56.400 -0.085 0.000 0.802 326 E CB -0.278 29.382 29.700 -0.067 0.000 0.763 326 E HN 0.604 nan 8.360 nan 0.000 0.449 327 I N 1.278 121.805 120.570 -0.072 0.000 2.185 327 I HA -0.321 3.849 4.170 0.000 0.000 0.246 327 I C 2.402 178.474 176.117 -0.076 0.000 1.088 327 I CA 1.285 62.556 61.300 -0.049 0.000 1.347 327 I CB -0.406 37.575 38.000 -0.032 0.000 1.041 327 I HN 0.179 nan 8.210 nan 0.000 0.415 328 L N 0.185 121.310 121.223 -0.163 0.000 2.109 328 L HA -0.180 4.160 4.340 0.000 0.000 0.207 328 L C 2.569 179.346 176.870 -0.155 0.000 1.086 328 L CA 1.145 55.832 54.840 -0.255 0.000 0.760 328 L CB -0.426 41.364 42.059 -0.448 0.000 0.910 328 L HN 0.269 nan 8.230 nan 0.000 0.437 329 E N 0.554 120.682 120.200 -0.119 0.000 2.150 329 E HA -0.150 4.200 4.350 0.000 0.000 0.193 329 E C 1.246 177.800 176.600 -0.076 0.000 0.985 329 E CA 0.925 57.263 56.400 -0.104 0.000 0.814 329 E CB 0.114 29.746 29.700 -0.113 0.000 0.752 329 E HN 0.394 nan 8.360 nan 0.000 0.466 330 A N 0.804 123.592 122.820 -0.053 0.000 3.181 330 A HA 0.104 4.424 4.320 0.000 0.000 0.293 330 A C -0.664 176.909 177.584 -0.018 0.000 1.346 330 A CA -0.340 51.669 52.037 -0.045 0.000 1.018 330 A CB -0.095 18.874 19.000 -0.052 0.000 1.093 330 A HN 0.289 nan 8.150 nan 0.000 0.629 331 H N 1.085 120.091 119.070 -0.106 0.000 2.547 331 H HA 0.288 4.843 4.556 -0.000 0.000 0.342 331 H C -2.005 173.270 175.328 -0.088 0.000 1.048 331 H CA -1.620 54.365 56.048 -0.105 0.000 1.204 331 H CB 2.329 32.004 29.762 -0.144 0.000 1.493 331 H HN 0.139 nan 8.280 nan 0.000 0.511 332 P HA -0.187 nan 4.420 nan 0.000 0.218 332 P C 0.721 178.034 177.300 0.023 0.000 1.150 332 P CA 1.375 64.402 63.100 -0.122 0.000 0.841 332 P CB 0.540 32.121 31.700 -0.198 0.000 0.784 333 K N -1.184 119.344 120.400 0.212 0.000 2.400 333 K HA 0.112 4.432 4.320 0.000 0.000 0.194 333 K C 0.355 177.000 176.600 0.075 0.000 1.033 333 K CA 0.085 56.461 56.287 0.148 0.000 1.021 333 K CB 0.250 32.833 32.500 0.139 0.000 0.808 333 K HN -0.040 nan 8.250 nan 0.000 0.505 334 V N 1.729 121.691 119.914 0.080 0.000 2.368 334 V HA 0.146 4.266 4.120 0.000 0.000 0.266 334 V C 1.002 177.136 176.094 0.067 0.000 1.045 334 V CA -0.234 62.092 62.300 0.044 0.000 0.899 334 V CB 1.229 33.019 31.823 -0.056 0.000 1.006 334 V HN 0.118 nan 8.190 nan 0.000 0.470 335 R N 2.764 123.329 120.500 0.108 0.000 2.148 335 R HA 0.021 4.361 4.340 0.000 0.000 0.223 335 R C 0.701 177.076 176.300 0.125 0.000 1.088 335 R CA 1.204 57.365 56.100 0.102 0.000 0.985 335 R CB 0.078 30.449 30.300 0.119 0.000 0.880 335 R HN 0.811 nan 8.270 nan 0.000 0.451 336 H N -1.872 117.225 119.070 0.044 0.000 3.068 336 H HA 0.355 4.911 4.556 -0.000 0.000 0.342 336 H C -1.916 173.389 175.328 -0.040 0.000 1.284 336 H CA -0.697 55.315 56.048 -0.061 0.000 1.181 336 H CB 1.476 31.151 29.762 -0.145 0.000 1.898 336 H HN -0.151 nan 8.280 nan 0.000 0.540 337 V N 4.470 124.399 119.914 0.024 0.000 2.623 337 V HA 0.280 4.400 4.120 0.000 0.000 0.304 337 V C -1.194 174.977 176.094 0.129 0.000 1.054 337 V CA -0.663 61.737 62.300 0.167 0.000 0.882 337 V CB 1.514 33.376 31.823 0.065 0.000 1.002 337 V HN 0.539 nan 8.190 nan 0.000 0.424 338 Y N 4.709 125.313 120.300 0.507 0.000 2.335 338 Y HA 0.745 5.295 4.550 -0.000 0.000 0.339 338 Y C -0.536 175.615 175.900 0.419 0.000 0.987 338 Y CA -0.796 57.597 58.100 0.487 0.000 1.140 338 Y CB 1.307 40.045 38.460 0.464 0.000 1.173 338 Y HN 0.639 nan 8.280 nan 0.000 0.486 339 Y N 4.968 125.392 120.300 0.207 0.000 2.294 339 Y HA 0.273 4.823 4.550 0.001 0.000 0.316 339 Y C -2.568 173.126 175.900 -0.342 0.000 1.265 339 Y CA -2.776 55.303 58.100 -0.036 0.000 1.149 339 Y CB 2.018 40.506 38.460 0.048 0.000 1.293 339 Y HN 0.270 nan 8.280 nan 0.000 0.416 340 P HA -0.057 nan 4.420 nan 0.000 0.223 340 P C 1.261 178.049 177.300 -0.854 0.000 1.144 340 P CA 2.094 64.661 63.100 -0.889 0.000 0.783 340 P CB 0.319 31.670 31.700 -0.582 0.000 0.771 341 G N -0.427 107.689 108.800 -1.139 0.000 2.395 341 G HA2 -0.063 3.897 3.960 0.000 0.000 0.214 341 G HA3 -0.063 3.897 3.960 0.000 0.000 0.214 341 G C 0.531 175.297 174.900 -0.224 0.000 1.177 341 G CA -0.028 44.510 45.100 -0.938 0.000 0.794 341 G HN 0.193 nan 8.290 nan 0.000 0.532 342 L N 0.890 122.089 121.223 -0.039 0.000 2.529 342 L HA 0.001 4.341 4.340 0.000 0.000 0.287 342 L C 1.719 178.342 176.870 -0.412 0.000 1.241 342 L CA -0.135 54.635 54.840 -0.116 0.000 0.857 342 L CB 0.500 42.565 42.059 0.009 0.000 1.113 342 L HN 0.249 nan 8.230 nan 0.000 0.504 343 Q N 0.914 120.407 119.800 -0.512 0.000 2.435 343 Q HA -0.067 4.273 4.340 0.000 0.000 0.207 343 Q C 1.858 177.704 176.000 -0.257 0.000 0.956 343 Q CA 1.095 56.498 55.803 -0.667 0.000 0.917 343 Q CB 0.188 28.689 28.738 -0.395 0.000 0.997 343 Q HN 0.866 nan 8.270 nan 0.000 0.497 344 S N -0.643 114.971 115.700 -0.144 0.000 2.489 344 S HA -0.051 4.419 4.470 0.000 0.000 0.228 344 S C 0.791 175.422 174.600 0.051 0.000 0.995 344 S CA 0.017 58.180 58.200 -0.061 0.000 0.934 344 S CB -0.276 62.853 63.200 -0.117 0.000 0.771 344 S HN 0.377 nan 8.310 nan 0.000 0.522 345 H N 3.068 122.144 119.070 0.011 0.000 2.848 345 H HA 0.096 4.651 4.556 -0.000 0.000 0.341 345 H C -1.748 173.662 175.328 0.137 0.000 1.060 345 H CA -1.240 54.870 56.048 0.103 0.000 1.444 345 H CB 1.127 30.952 29.762 0.106 0.000 1.446 345 H HN 0.018 nan 8.280 nan 0.000 0.583 346 P HA -0.144 nan 4.420 nan 0.000 0.216 346 P C 0.288 177.669 177.300 0.136 0.000 1.150 346 P CA 1.322 64.394 63.100 -0.047 0.000 0.837 346 P CB 0.294 31.911 31.700 -0.138 0.000 0.786 347 E N -1.765 118.499 120.200 0.107 0.000 2.736 347 E HA 0.031 4.381 4.350 0.000 0.000 0.208 347 E C 0.827 177.484 176.600 0.095 0.000 0.996 347 E CA -0.224 56.208 56.400 0.054 0.000 1.104 347 E CB -1.092 28.595 29.700 -0.022 0.000 1.111 347 E HN 0.411 nan 8.360 nan 0.000 0.455 348 H N 2.125 121.328 119.070 0.222 0.000 2.518 348 H HA -0.134 4.422 4.556 -0.001 0.000 0.289 348 H C 1.912 177.288 175.328 0.081 0.000 1.051 348 H CA 2.299 58.408 56.048 0.102 0.000 1.280 348 H CB 0.087 29.897 29.762 0.079 0.000 1.380 348 H HN 0.334 nan 8.280 nan 0.000 0.566 349 H N -1.194 117.841 119.070 -0.059 0.000 2.482 349 H HA 0.007 4.563 4.556 0.000 0.000 0.286 349 H C 2.134 177.421 175.328 -0.069 0.000 1.017 349 H CA 0.999 56.994 56.048 -0.088 0.000 1.322 349 H CB -0.464 29.310 29.762 0.019 0.000 1.426 349 H HN 0.461 nan 8.280 nan 0.000 0.546 350 I N 1.579 121.811 120.570 -0.563 0.000 2.286 350 I HA -0.103 4.067 4.170 0.000 0.000 0.245 350 I C 2.678 178.704 176.117 -0.151 0.000 1.104 350 I CA 1.054 62.150 61.300 -0.341 0.000 1.397 350 I CB -0.266 37.527 38.000 -0.344 0.000 1.072 350 I HN 0.276 nan 8.210 nan 0.000 0.417 351 A N 0.000 122.746 122.820 -0.124 0.000 2.248 351 A HA -0.123 4.198 4.320 0.000 0.000 0.210 351 A C 2.093 179.741 177.584 0.107 0.000 1.174 351 A CA 1.201 53.243 52.037 0.009 0.000 0.750 351 A CB -0.393 18.626 19.000 0.032 0.000 0.780 351 A HN 0.342 nan 8.150 nan 0.000 0.478 352 K N -0.640 119.745 120.400 -0.024 0.000 2.354 352 K HA 0.031 4.351 4.320 0.000 0.000 0.194 352 K C 1.422 178.024 176.600 0.004 0.000 1.045 352 K CA 0.818 57.119 56.287 0.024 0.000 1.026 352 K CB 0.273 32.724 32.500 -0.081 0.000 0.866 352 K HN 0.654 nan 8.250 nan 0.000 0.530 353 K N 0.191 120.581 120.400 -0.017 0.000 2.353 353 K HA -0.000 4.320 4.320 0.000 0.000 0.195 353 K C 1.619 178.207 176.600 -0.020 0.000 1.031 353 K CA 0.300 56.579 56.287 -0.013 0.000 1.079 353 K CB 0.397 32.891 32.500 -0.009 0.000 0.857 353 K HN 0.037 nan 8.250 nan 0.000 0.535 354 Q N -0.264 119.520 119.800 -0.027 0.000 2.313 354 Q HA 0.287 4.627 4.340 0.000 0.000 0.263 354 Q C 0.462 176.435 176.000 -0.046 0.000 0.820 354 Q CA -0.315 55.470 55.803 -0.030 0.000 0.974 354 Q CB 0.266 28.988 28.738 -0.027 0.000 1.156 354 Q HN 0.132 nan 8.270 nan 0.000 0.517 355 M N 1.715 121.282 119.600 -0.056 0.000 2.409 355 M HA 0.256 4.736 4.480 0.000 0.000 0.329 355 M C 0.409 176.577 176.300 -0.220 0.000 1.180 355 M CA 0.135 55.360 55.300 -0.125 0.000 1.053 355 M CB 1.964 34.503 32.600 -0.103 0.000 1.586 355 M HN 0.260 nan 8.290 nan 0.000 0.461 356 T N -1.302 113.077 114.554 -0.291 0.000 2.975 356 T HA 0.436 4.787 4.350 0.000 0.000 0.257 356 T C 0.287 174.701 174.700 -0.477 0.000 1.003 356 T CA 0.121 62.043 62.100 -0.298 0.000 0.932 356 T CB 0.250 69.018 68.868 -0.167 0.000 1.087 356 T HN 0.755 nan 8.240 nan 0.000 0.512 357 G N -0.153 108.265 108.800 -0.637 0.000 2.708 357 G HA2 0.563 4.523 3.960 0.000 0.000 0.289 357 G HA3 0.563 4.523 3.960 0.000 0.000 0.289 357 G C -0.975 173.385 174.900 -0.900 0.000 1.416 357 G CA -0.821 43.872 45.100 -0.679 0.000 0.829 357 G HN 0.077 nan 8.290 nan 0.000 0.480 358 F N 0.571 120.507 119.950 -0.024 0.000 2.688 358 F HA 0.527 5.054 4.527 -0.001 0.000 0.310 358 F C 1.339 177.121 175.800 -0.030 0.000 1.098 358 F CA -0.136 57.781 58.000 -0.138 0.000 1.228 358 F CB 0.651 39.426 39.000 -0.374 0.000 1.042 358 F HN 1.080 nan 8.300 nan 0.000 0.557 359 G N 0.349 109.236 108.800 0.146 0.000 2.757 359 G HA2 0.065 4.025 3.960 0.000 0.000 0.638 359 G HA3 0.065 4.025 3.960 0.000 0.000 0.638 359 G C 0.682 175.813 174.900 0.385 0.000 1.344 359 G CA -0.493 44.708 45.100 0.169 0.000 0.855 359 G HN 0.569 nan 8.290 nan 0.000 0.537 360 G N -0.611 108.477 108.800 0.479 0.000 3.324 360 G HA2 0.694 4.654 3.960 0.000 0.000 0.251 360 G HA3 0.694 4.654 3.960 0.000 0.000 0.251 360 G C 0.529 175.838 174.900 0.681 0.000 1.072 360 G CA 1.317 46.779 45.100 0.602 0.000 0.787 360 G HN 1.913 nan 8.290 nan 0.000 0.537 361 A N 0.318 123.519 122.820 0.635 0.000 2.292 361 A HA 0.750 5.071 4.320 0.000 0.000 0.319 361 A C -0.996 176.902 177.584 0.524 0.000 1.206 361 A CA -0.421 51.921 52.037 0.508 0.000 0.835 361 A CB 1.775 21.013 19.000 0.396 0.000 1.164 361 A HN 0.299 nan 8.150 nan 0.000 0.505 362 V N 2.103 122.322 119.914 0.508 0.000 2.577 362 V HA 0.484 4.604 4.120 0.000 0.000 0.303 362 V C -0.092 176.300 176.094 0.497 0.000 1.042 362 V CA -0.481 62.132 62.300 0.522 0.000 0.872 362 V CB 1.945 34.092 31.823 0.539 0.000 0.998 362 V HN 0.879 nan 8.190 nan 0.000 0.423 363 S N 5.184 121.165 115.700 0.469 0.000 2.472 363 S HA 0.912 5.382 4.470 0.000 0.000 0.303 363 S C -0.758 174.244 174.600 0.670 0.000 1.099 363 S CA -0.484 57.941 58.200 0.375 0.000 1.077 363 S CB 1.154 64.456 63.200 0.170 0.000 1.031 363 S HN 0.686 nan 8.310 nan 0.000 0.487 364 F N -0.484 119.724 119.950 0.430 0.000 2.645 364 F HA 0.669 5.196 4.527 -0.000 0.000 0.310 364 F C -0.913 175.091 175.800 0.340 0.000 1.102 364 F CA -1.186 57.055 58.000 0.402 0.000 0.952 364 F CB 1.073 40.214 39.000 0.235 0.000 1.326 364 F HN 0.372 nan 8.300 nan 0.000 0.456 365 E N 2.021 122.519 120.200 0.497 0.000 2.151 365 E HA 0.529 4.879 4.350 0.000 0.000 0.275 365 E C -0.937 175.843 176.600 0.301 0.000 0.936 365 E CA -1.110 55.483 56.400 0.322 0.000 0.777 365 E CB 2.699 32.583 29.700 0.306 0.000 1.108 365 E HN 0.472 nan 8.360 nan 0.000 0.401 366 V N 2.043 122.087 119.914 0.217 0.000 2.953 366 V HA -0.026 4.094 4.120 0.000 0.000 0.304 366 V C 0.168 176.327 176.094 0.108 0.000 1.073 366 V CA -0.122 62.264 62.300 0.143 0.000 1.064 366 V CB 1.364 33.234 31.823 0.079 0.000 1.047 366 V HN 0.717 nan 8.190 nan 0.000 0.478 367 D N 1.817 122.259 120.400 0.071 0.000 2.517 367 D HA 0.522 5.162 4.640 0.000 0.000 0.220 367 D C 0.243 176.580 176.300 0.061 0.000 1.158 367 D CA 0.882 54.922 54.000 0.066 0.000 0.992 367 D CB -0.218 40.613 40.800 0.052 0.000 1.058 367 D HN 0.767 nan 8.370 nan 0.000 0.516 368 G N 2.231 111.074 108.800 0.072 0.000 2.450 368 G HA2 0.327 4.287 3.960 0.000 0.000 0.273 368 G HA3 0.327 4.287 3.960 0.000 0.000 0.273 368 G C -1.542 173.405 174.900 0.078 0.000 1.221 368 G CA -0.443 44.700 45.100 0.072 0.000 0.900 368 G HN 0.392 nan 8.290 nan 0.000 0.483 369 D N -0.936 119.512 120.400 0.081 0.000 2.585 369 D HA 0.401 5.041 4.640 0.000 0.000 0.254 369 D C 1.563 177.921 176.300 0.097 0.000 1.067 369 D CA -0.851 53.200 54.000 0.085 0.000 1.090 369 D CB 0.747 41.593 40.800 0.076 0.000 1.408 369 D HN 0.412 nan 8.370 nan 0.000 0.554 370 L N -0.253 121.034 121.223 0.107 0.000 2.030 370 L HA -0.209 4.131 4.340 0.000 0.000 0.222 370 L C 1.943 178.869 176.870 0.093 0.000 1.082 370 L CA 1.738 56.649 54.840 0.118 0.000 0.785 370 L CB -0.643 41.517 42.059 0.168 0.000 0.895 370 L HN 0.471 nan 8.230 nan 0.000 0.439 371 L N -0.723 120.553 121.223 0.089 0.000 2.017 371 L HA -0.204 4.136 4.340 0.000 0.000 0.208 371 L C 2.547 179.463 176.870 0.077 0.000 1.073 371 L CA 2.115 56.999 54.840 0.073 0.000 0.745 371 L CB -1.323 40.777 42.059 0.069 0.000 0.894 371 L HN 0.341 nan 8.230 nan 0.000 0.432 372 T N -0.880 113.726 114.554 0.086 0.000 2.737 372 T HA -0.145 4.205 4.350 0.000 0.000 0.265 372 T C 1.826 176.609 174.700 0.138 0.000 1.038 372 T CA 1.835 63.994 62.100 0.099 0.000 1.144 372 T CB -0.146 68.774 68.868 0.087 0.000 0.866 372 T HN 0.338 nan 8.240 nan 0.000 0.434 373 T N 2.165 116.804 114.554 0.141 0.000 2.699 373 T HA -0.114 4.236 4.350 0.000 0.000 0.268 373 T C 2.338 177.161 174.700 0.205 0.000 1.036 373 T CA 1.265 63.484 62.100 0.198 0.000 1.147 373 T CB -0.589 68.371 68.868 0.153 0.000 0.862 373 T HN 0.430 nan 8.240 nan 0.000 0.446 374 A N 1.614 124.501 122.820 0.111 0.000 1.908 374 A HA -0.149 4.172 4.320 0.000 0.000 0.218 374 A C 2.238 179.857 177.584 0.058 0.000 1.181 374 A CA 1.896 53.964 52.037 0.051 0.000 0.627 374 A CB -0.584 18.424 19.000 0.014 0.000 0.818 374 A HN 0.447 nan 8.150 nan 0.000 0.445 375 K N -1.430 119.026 120.400 0.093 0.000 2.152 375 K HA -0.192 4.128 4.320 0.000 0.000 0.206 375 K C 1.774 178.459 176.600 0.142 0.000 1.048 375 K CA 1.698 58.041 56.287 0.094 0.000 0.933 375 K CB -0.320 32.240 32.500 0.100 0.000 0.721 375 K HN 0.476 nan 8.250 nan 0.000 0.447 376 F N 1.352 121.329 119.950 0.046 0.000 2.039 376 F HA -0.200 4.327 4.527 0.000 0.000 0.294 376 F C 2.026 177.863 175.800 0.061 0.000 1.130 376 F CA 1.745 59.783 58.000 0.064 0.000 1.189 376 F CB -1.094 37.964 39.000 0.096 0.000 0.983 376 F HN -0.122 nan 8.300 nan 0.000 0.471 377 V N 0.375 120.033 119.914 -0.426 0.000 2.469 377 V HA -0.258 3.862 4.120 0.000 0.000 0.251 377 V C 1.840 177.762 176.094 -0.286 0.000 1.064 377 V CA 2.734 64.718 62.300 -0.527 0.000 1.066 377 V CB -0.956 30.699 31.823 -0.281 0.000 0.667 377 V HN 0.369 nan 8.190 nan 0.000 0.461 378 D N 0.647 120.957 120.400 -0.149 0.000 2.269 378 D HA 0.069 4.709 4.640 0.000 0.000 0.208 378 D C 2.162 178.412 176.300 -0.082 0.000 0.963 378 D CA 1.512 55.455 54.000 -0.094 0.000 0.864 378 D CB -0.188 40.586 40.800 -0.044 0.000 0.936 378 D HN 0.646 nan 8.370 nan 0.000 0.505 379 A N 0.081 122.853 122.820 -0.080 0.000 2.016 379 A HA 0.067 4.387 4.320 0.000 0.000 0.217 379 A C 1.141 178.688 177.584 -0.063 0.000 1.162 379 A CA 0.097 52.114 52.037 -0.034 0.000 0.662 379 A CB -0.394 18.636 19.000 0.050 0.000 0.812 379 A HN 0.161 nan 8.150 nan 0.000 0.450 380 L N -0.202 120.933 121.223 -0.148 0.000 2.499 380 L HA 0.002 4.342 4.340 0.000 0.000 0.281 380 L C 1.310 178.124 176.870 -0.093 0.000 1.234 380 L CA 0.197 54.967 54.840 -0.117 0.000 0.839 380 L CB 0.280 42.234 42.059 -0.175 0.000 1.104 380 L HN 0.261 nan 8.230 nan 0.000 0.500 381 K N 1.819 122.177 120.400 -0.071 0.000 2.464 381 K HA 0.271 4.592 4.320 0.000 0.000 0.206 381 K C 1.404 177.928 176.600 -0.126 0.000 1.186 381 K CA 0.238 56.473 56.287 -0.085 0.000 0.990 381 K CB 0.879 33.347 32.500 -0.053 0.000 1.003 381 K HN 0.546 nan 8.250 nan 0.000 0.562 382 I N 2.102 122.603 120.570 -0.115 0.000 2.729 382 I HA 0.033 4.203 4.170 0.000 0.000 0.256 382 I C -1.511 174.440 176.117 -0.276 0.000 1.115 382 I CA -0.289 60.917 61.300 -0.156 0.000 1.446 382 I CB -0.704 37.263 38.000 -0.055 0.000 1.176 382 I HN -0.050 nan 8.210 nan 0.000 0.446 383 P HA 0.056 nan 4.420 nan 0.000 0.276 383 P C -1.381 175.706 177.300 -0.354 0.000 1.244 383 P CA 0.279 63.192 63.100 -0.311 0.000 0.801 383 P CB 0.483 31.945 31.700 -0.395 0.000 1.006 384 Y N 0.150 120.346 120.300 -0.172 0.000 2.310 384 Y HA 0.305 4.855 4.550 -0.000 0.000 0.326 384 Y C 1.073 176.867 175.900 -0.177 0.000 1.151 384 Y CA -0.460 57.553 58.100 -0.145 0.000 1.195 384 Y CB 0.676 39.066 38.460 -0.117 0.000 1.210 384 Y HN 0.131 nan 8.280 nan 0.000 0.483 385 I N 3.927 124.507 120.570 0.017 0.000 2.329 385 I HA 0.473 4.643 4.170 0.000 0.000 0.295 385 I C 0.140 176.231 176.117 -0.044 0.000 1.109 385 I CA 0.160 61.421 61.300 -0.065 0.000 1.297 385 I CB -0.512 37.441 38.000 -0.079 0.000 1.433 385 I HN 0.680 nan 8.210 nan 0.000 0.509 386 A N 8.119 130.902 122.820 -0.062 0.000 2.540 386 A HA 0.797 5.117 4.320 0.000 0.000 0.291 386 A C -2.926 174.623 177.584 -0.058 0.000 1.083 386 A CA -1.017 50.982 52.037 -0.064 0.000 0.650 386 A CB 1.264 20.222 19.000 -0.070 0.000 1.292 386 A HN 0.356 nan 8.150 nan 0.000 0.435 387 P HA 0.605 nan 4.420 nan 0.000 0.293 387 P C 0.290 177.568 177.300 -0.038 0.000 1.304 387 P CA 0.601 63.687 63.100 -0.024 0.000 0.767 387 P CB 0.878 32.560 31.700 -0.029 0.000 1.247 388 S N -2.018 113.670 115.700 -0.021 0.000 3.918 388 S HA 0.025 4.495 4.470 0.000 0.000 0.653 388 S C -0.894 173.670 174.600 -0.060 0.000 1.661 388 S CA 0.548 58.640 58.200 -0.180 0.000 1.805 388 S CB -1.448 61.604 63.200 -0.247 0.000 0.331 388 S HN 0.675 nan 8.310 nan 0.000 1.611 389 F N -2.635 117.183 119.950 -0.219 0.000 2.900 389 F HA 0.651 5.178 4.527 0.000 0.000 0.321 389 F C 0.839 176.322 175.800 -0.530 0.000 1.160 389 F CA 0.061 57.894 58.000 -0.279 0.000 0.890 389 F CB 0.664 39.551 39.000 -0.188 0.000 1.334 389 F HN 1.822 nan 8.300 nan 0.000 0.459 390 G N -0.586 107.985 108.800 -0.381 0.000 2.176 390 G HA2 0.263 4.224 3.960 0.000 0.000 0.232 390 G HA3 0.263 4.224 3.960 0.000 0.000 0.232 390 G C 0.185 174.770 174.900 -0.525 0.000 0.986 390 G CA 0.009 44.388 45.100 -1.201 0.000 0.643 390 G HN 1.761 nan 8.290 nan 0.000 0.522 391 G N -1.676 106.967 108.800 -0.262 0.000 2.521 391 G HA2 0.473 4.434 3.960 0.000 0.000 0.323 391 G HA3 0.473 4.434 3.960 0.000 0.000 0.323 391 G C 1.230 176.079 174.900 -0.086 0.000 1.211 391 G CA 0.351 45.352 45.100 -0.166 0.000 0.979 391 G HN 0.631 nan 8.290 nan 0.000 0.490 392 C N -0.568 118.651 119.300 -0.135 0.000 2.403 392 C HA -0.001 4.459 4.460 0.000 0.000 0.282 392 C C 1.210 176.203 174.990 0.005 0.000 1.297 392 C CA 0.566 59.539 59.018 -0.075 0.000 1.785 392 C CB -1.048 26.605 27.740 -0.146 0.000 1.963 392 C HN 0.635 nan 8.230 nan 0.000 0.507 393 E N 0.836 121.046 120.200 0.017 0.000 2.301 393 E HA 0.323 4.673 4.350 0.000 0.000 0.275 393 E C -0.009 176.618 176.600 0.046 0.000 1.030 393 E CA 0.132 56.573 56.400 0.069 0.000 0.852 393 E CB 0.692 30.498 29.700 0.176 0.000 1.060 393 E HN 0.200 nan 8.360 nan 0.000 0.401 394 S N 1.947 117.657 115.700 0.016 0.000 2.584 394 S HA 0.468 4.939 4.470 0.000 0.000 0.273 394 S C 0.025 174.527 174.600 -0.164 0.000 1.311 394 S CA -0.420 57.748 58.200 -0.054 0.000 1.034 394 S CB 0.264 63.466 63.200 0.003 0.000 0.939 394 S HN 0.314 nan 8.310 nan 0.000 0.513 395 I N 1.968 122.350 120.570 -0.313 0.000 2.686 395 I HA 0.481 4.651 4.170 0.000 0.000 0.295 395 I C -0.946 174.829 176.117 -0.569 0.000 1.114 395 I CA -0.922 60.195 61.300 -0.304 0.000 1.038 395 I CB 2.106 40.032 38.000 -0.124 0.000 1.238 395 I HN 0.303 nan 8.210 nan 0.000 0.420 396 V N 1.880 121.510 119.914 -0.474 0.000 2.914 396 V HA 0.819 4.939 4.120 0.000 0.000 0.314 396 V C -1.129 174.824 176.094 -0.235 0.000 1.084 396 V CA -0.520 61.501 62.300 -0.465 0.000 0.963 396 V CB 2.189 33.735 31.823 -0.461 0.000 1.025 396 V HN 0.889 nan 8.190 nan 0.000 0.432 397 D N 1.485 121.781 120.400 -0.173 0.000 2.685 397 D HA 0.179 4.819 4.640 0.000 0.000 0.236 397 D C -1.413 174.838 176.300 -0.083 0.000 1.233 397 D CA -0.578 53.356 54.000 -0.109 0.000 0.760 397 D CB 2.261 43.019 40.800 -0.070 0.000 1.410 397 D HN 0.554 nan 8.370 nan 0.000 0.439 398 Q N 1.461 121.223 119.800 -0.063 0.000 2.509 398 Q HA 0.325 4.665 4.340 0.000 0.000 0.236 398 Q C -1.796 174.211 176.000 0.012 0.000 1.073 398 Q CA -1.994 53.790 55.803 -0.033 0.000 0.867 398 Q CB 1.616 30.334 28.738 -0.034 0.000 1.181 398 Q HN 0.201 nan 8.270 nan 0.000 0.526 399 P HA -0.306 nan 4.420 nan 0.000 0.219 399 P C 0.652 178.107 177.300 0.259 0.000 1.149 399 P CA 1.624 64.796 63.100 0.120 0.000 0.835 399 P CB 0.316 32.041 31.700 0.041 0.000 0.778 400 A N -1.316 121.610 122.820 0.177 0.000 1.898 400 A HA -0.141 4.179 4.320 0.000 0.000 0.216 400 A C 2.183 180.000 177.584 0.388 0.000 1.181 400 A CA 1.420 53.620 52.037 0.272 0.000 0.620 400 A CB -1.270 17.860 19.000 0.216 0.000 0.819 400 A HN 0.155 nan 8.150 nan 0.000 0.442 401 I N -1.455 119.214 120.570 0.164 0.000 2.585 401 I HA -0.079 4.091 4.170 0.000 0.000 0.254 401 I C 2.392 178.476 176.117 -0.054 0.000 1.129 401 I CA 0.623 61.866 61.300 -0.095 0.000 1.455 401 I CB -0.158 37.577 38.000 -0.443 0.000 1.111 401 I HN 0.229 nan 8.210 nan 0.000 0.433 402 M N -0.079 119.515 119.600 -0.010 0.000 2.492 402 M HA -0.007 4.473 4.480 0.000 0.000 0.262 402 M C 1.069 177.364 176.300 -0.008 0.000 1.090 402 M CA 1.273 56.559 55.300 -0.024 0.000 1.110 402 M CB -0.200 32.383 32.600 -0.028 0.000 1.407 402 M HN 0.143 nan 8.290 nan 0.000 0.470 403 S N -2.488 113.234 115.700 0.035 0.000 2.904 403 S HA 0.184 4.654 4.470 0.000 0.000 0.260 403 S C 0.163 174.490 174.600 -0.455 0.000 1.000 403 S CA -0.465 57.615 58.200 -0.199 0.000 1.274 403 S CB 0.283 63.298 63.200 -0.309 0.000 1.196 403 S HN 0.396 nan 8.310 nan 0.000 0.678 404 Y N -0.941 119.431 120.300 0.120 0.000 2.825 404 Y HA 0.349 4.899 4.550 0.000 0.000 0.259 404 Y C 0.987 177.000 175.900 0.188 0.000 1.113 404 Y CA -1.252 56.920 58.100 0.121 0.000 1.241 404 Y CB 0.017 38.535 38.460 0.097 0.000 1.331 404 Y HN 0.405 nan 8.280 nan 0.000 0.570 405 W N 2.993 124.349 121.300 0.093 0.000 2.468 405 W HA -0.175 4.485 4.660 -0.000 0.000 0.262 405 W C 1.264 177.809 176.519 0.043 0.000 1.241 405 W CA 1.955 59.337 57.345 0.061 0.000 1.232 405 W CB 0.259 29.737 29.460 0.030 0.000 1.124 405 W HN 0.374 nan 8.180 nan 0.000 0.597 406 D N 0.403 120.875 120.400 0.121 0.000 2.317 406 D HA -0.093 4.547 4.640 0.000 0.000 0.211 406 D C 0.780 177.064 176.300 -0.026 0.000 0.966 406 D CA 0.600 54.612 54.000 0.019 0.000 0.876 406 D CB -0.454 40.364 40.800 0.030 0.000 0.927 406 D HN 0.147 nan 8.370 nan 0.000 0.519 407 L N 1.188 122.415 121.223 0.007 0.000 2.387 407 L HA 0.245 4.585 4.340 0.000 0.000 0.266 407 L C 0.790 177.611 176.870 -0.081 0.000 1.059 407 L CA -1.033 53.808 54.840 0.002 0.000 0.801 407 L CB 1.617 43.735 42.059 0.099 0.000 1.223 407 L HN -0.070 nan 8.230 nan 0.000 0.456 408 S N -0.564 115.094 115.700 -0.070 0.000 2.580 408 S HA 0.065 4.535 4.470 0.000 0.000 0.274 408 S C 0.655 175.208 174.600 -0.078 0.000 1.329 408 S CA -0.556 57.583 58.200 -0.101 0.000 1.036 408 S CB 1.433 64.590 63.200 -0.072 0.000 0.919 408 S HN 0.730 nan 8.310 nan 0.000 0.515 409 Q N 2.444 122.185 119.800 -0.097 0.000 2.197 409 Q HA -0.232 4.108 4.340 0.000 0.000 0.211 409 Q C 1.705 177.688 176.000 -0.029 0.000 0.993 409 Q CA 2.520 58.291 55.803 -0.054 0.000 0.883 409 Q CB -0.647 28.063 28.738 -0.047 0.000 0.916 409 Q HN 0.858 nan 8.270 nan 0.000 0.418 410 S N 0.420 116.099 115.700 -0.036 0.000 2.387 410 S HA -0.099 4.371 4.470 0.000 0.000 0.226 410 S C 1.250 175.829 174.600 -0.034 0.000 1.026 410 S CA 1.053 59.233 58.200 -0.032 0.000 0.972 410 S CB -0.151 63.029 63.200 -0.034 0.000 0.814 410 S HN 0.453 nan 8.310 nan 0.000 0.477 411 D N 1.159 121.543 120.400 -0.026 0.000 2.194 411 D HA 0.066 4.706 4.640 0.000 0.000 0.204 411 D C 2.146 178.454 176.300 0.013 0.000 0.964 411 D CA 0.574 54.567 54.000 -0.013 0.000 0.846 411 D CB -0.096 40.707 40.800 0.006 0.000 0.962 411 D HN 0.308 nan 8.370 nan 0.000 0.490 412 R N 0.622 121.131 120.500 0.015 0.000 2.061 412 R HA 0.035 4.375 4.340 0.000 0.000 0.230 412 R C 2.201 178.489 176.300 -0.020 0.000 1.140 412 R CA 1.164 57.267 56.100 0.005 0.000 0.940 412 R CB -0.344 29.966 30.300 0.018 0.000 0.839 412 R HN 0.049 nan 8.270 nan 0.000 0.429 413 A N 1.399 124.212 122.820 -0.011 0.000 2.125 413 A HA -0.177 4.143 4.320 0.000 0.000 0.219 413 A C 1.930 179.502 177.584 -0.020 0.000 1.156 413 A CA 1.183 53.217 52.037 -0.005 0.000 0.671 413 A CB -0.358 18.640 19.000 -0.004 0.000 0.794 413 A HN 0.217 nan 8.150 nan 0.000 0.459 414 K N -2.176 118.193 120.400 -0.051 0.000 2.519 414 K HA -0.115 4.205 4.320 0.000 0.000 0.196 414 K C -0.545 175.918 176.600 -0.228 0.000 1.041 414 K CA 0.815 57.012 56.287 -0.151 0.000 0.954 414 K CB -0.106 32.285 32.500 -0.181 0.000 0.774 414 K HN 0.475 nan 8.250 nan 0.000 0.480 415 Y N -0.691 119.596 120.300 -0.021 0.000 2.779 415 Y HA 0.217 4.767 4.550 -0.000 0.000 0.271 415 Y C 0.642 176.542 175.900 0.001 0.000 0.940 415 Y CA -0.448 57.647 58.100 -0.009 0.000 1.112 415 Y CB 0.915 39.376 38.460 0.002 0.000 1.200 415 Y HN 0.171 nan 8.280 nan 0.000 0.643 416 G N 0.361 109.265 108.800 0.174 0.000 2.302 416 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 416 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 416 G C 0.252 175.278 174.900 0.210 0.000 0.995 416 G CA 0.424 45.621 45.100 0.162 0.000 0.622 416 G HN 0.229 nan 8.290 nan 0.000 0.538 417 I N 2.310 122.901 120.570 0.036 0.000 2.505 417 I HA 0.352 4.522 4.170 0.000 0.000 0.287 417 I C 0.705 176.822 176.117 -0.000 0.000 1.104 417 I CA 0.316 61.568 61.300 -0.079 0.000 1.387 417 I CB 0.267 37.995 38.000 -0.454 0.000 1.404 417 I HN 0.092 nan 8.210 nan 0.000 0.528 418 M N 4.941 124.577 119.600 0.060 0.000 2.598 418 M HA 0.314 4.794 4.480 0.000 0.000 0.317 418 M C 0.649 177.003 176.300 0.090 0.000 1.179 418 M CA -0.707 54.639 55.300 0.077 0.000 0.936 418 M CB 1.269 33.927 32.600 0.097 0.000 1.713 418 M HN 0.281 nan 8.290 nan 0.000 0.460 419 D N 0.465 120.928 120.400 0.106 0.000 2.384 419 D HA -0.058 4.582 4.640 0.000 0.000 0.222 419 D C 1.237 177.601 176.300 0.107 0.000 0.976 419 D CA 0.998 55.074 54.000 0.127 0.000 0.915 419 D CB -0.117 40.769 40.800 0.143 0.000 0.896 419 D HN 0.610 nan 8.370 nan 0.000 0.523 420 N N -0.445 118.318 118.700 0.104 0.000 2.220 420 N HA -0.027 4.713 4.740 0.000 0.000 0.182 420 N C 0.347 175.915 175.510 0.097 0.000 1.023 420 N CA -0.336 52.780 53.050 0.110 0.000 0.856 420 N CB 0.245 38.806 38.487 0.124 0.000 0.997 420 N HN 0.012 nan 8.380 nan 0.000 0.429 421 L N 2.347 123.628 121.223 0.096 0.000 2.640 421 L HA -0.009 4.331 4.340 0.000 0.000 0.280 421 L C -0.740 176.104 176.870 -0.044 0.000 1.229 421 L CA 0.760 55.634 54.840 0.057 0.000 0.919 421 L CB 0.298 42.389 42.059 0.054 0.000 1.168 421 L HN -0.194 nan 8.230 nan 0.000 0.496 422 V N 6.500 126.303 119.914 -0.185 0.000 2.680 422 V HA 0.593 4.713 4.120 0.000 0.000 0.309 422 V C -0.055 175.858 176.094 -0.301 0.000 1.052 422 V CA -0.886 61.242 62.300 -0.287 0.000 0.908 422 V CB 2.001 33.537 31.823 -0.479 0.000 1.001 422 V HN 0.713 nan 8.190 nan 0.000 0.431 423 R N 2.960 123.366 120.500 -0.155 0.000 2.393 423 R HA 0.465 4.805 4.340 0.000 0.000 0.315 423 R C -2.032 174.258 176.300 -0.017 0.000 0.952 423 R CA -0.446 55.622 56.100 -0.055 0.000 0.842 423 R CB 1.446 31.722 30.300 -0.039 0.000 1.163 423 R HN 0.593 nan 8.270 nan 0.000 0.450 424 F N 1.800 121.724 119.950 -0.044 0.000 2.444 424 F HA 0.284 4.811 4.527 -0.000 0.000 0.342 424 F C -0.075 175.629 175.800 -0.161 0.000 1.121 424 F CA -0.262 57.654 58.000 -0.141 0.000 0.997 424 F CB 1.910 40.815 39.000 -0.159 0.000 1.130 424 F HN 0.285 nan 8.300 nan 0.000 0.454 425 S N 6.530 122.117 115.700 -0.188 0.000 2.461 425 S HA 0.454 4.924 4.470 0.000 0.000 0.322 425 S C -0.737 173.897 174.600 0.057 0.000 1.063 425 S CA -0.449 57.782 58.200 0.052 0.000 1.120 425 S CB -0.309 62.930 63.200 0.065 0.000 0.968 425 S HN 0.399 nan 8.310 nan 0.000 0.467 426 F N 3.930 124.152 119.950 0.453 0.000 2.506 426 F HA 0.381 4.908 4.527 0.000 0.000 0.371 426 F C 1.545 177.509 175.800 0.273 0.000 1.078 426 F CA 0.300 58.552 58.000 0.419 0.000 1.195 426 F CB 0.470 39.665 39.000 0.325 0.000 1.099 426 F HN 0.700 nan 8.300 nan 0.000 0.548 427 G N 1.901 110.916 108.800 0.358 0.000 2.481 427 G HA2 0.199 4.159 3.960 0.000 0.000 0.251 427 G HA3 0.199 4.159 3.960 0.000 0.000 0.251 427 G C 0.381 175.415 174.900 0.224 0.000 1.492 427 G CA -0.378 44.853 45.100 0.219 0.000 1.060 427 G HN 0.471 nan 8.290 nan 0.000 0.553 428 V N 0.107 120.106 119.914 0.142 0.000 3.380 428 V HA 0.198 4.318 4.120 0.000 0.000 0.307 428 V C 0.484 176.640 176.094 0.104 0.000 1.434 428 V CA 0.146 62.516 62.300 0.118 0.000 1.075 428 V CB -0.234 31.627 31.823 0.064 0.000 0.954 428 V HN 0.595 nan 8.190 nan 0.000 0.444 429 E N 0.562 120.830 120.200 0.113 0.000 2.428 429 E HA 0.091 4.441 4.350 0.000 0.000 0.257 429 E C -0.103 176.559 176.600 0.103 0.000 1.197 429 E CA 0.010 56.465 56.400 0.090 0.000 0.974 429 E CB 0.298 30.046 29.700 0.081 0.000 0.976 429 E HN 0.230 nan 8.360 nan 0.000 0.463 430 D N -0.034 120.414 120.400 0.080 0.000 2.458 430 D HA -0.030 4.610 4.640 0.000 0.000 0.243 430 D C 0.183 176.546 176.300 0.105 0.000 1.146 430 D CA 0.186 54.243 54.000 0.096 0.000 0.877 430 D CB 0.307 41.149 40.800 0.070 0.000 1.176 430 D HN 0.376 nan 8.370 nan 0.000 0.461 431 F N 2.957 122.916 119.950 0.016 0.000 2.120 431 F HA -0.267 4.260 4.527 0.000 0.000 0.300 431 F C 1.676 177.472 175.800 -0.007 0.000 1.095 431 F CA 1.677 59.671 58.000 -0.009 0.000 1.249 431 F CB 0.092 39.066 39.000 -0.042 0.000 0.995 431 F HN 0.370 nan 8.300 nan 0.000 0.480 432 D N 0.580 120.995 120.400 0.025 0.000 2.078 432 D HA -0.193 4.447 4.640 0.000 0.000 0.193 432 D C 1.923 178.131 176.300 -0.154 0.000 0.990 432 D CA 1.764 55.717 54.000 -0.079 0.000 0.827 432 D CB -0.769 40.068 40.800 0.061 0.000 0.975 432 D HN 0.290 nan 8.370 nan 0.000 0.451 433 D N 0.350 120.712 120.400 -0.064 0.000 2.157 433 D HA -0.164 4.476 4.640 0.000 0.000 0.191 433 D C 2.326 178.580 176.300 -0.078 0.000 1.004 433 D CA 0.585 54.556 54.000 -0.047 0.000 0.854 433 D CB -0.464 40.331 40.800 -0.009 0.000 0.936 433 D HN 0.220 nan 8.370 nan 0.000 0.446 434 L N 0.340 121.497 121.223 -0.111 0.000 1.976 434 L HA -0.204 4.136 4.340 0.000 0.000 0.209 434 L C 2.522 179.274 176.870 -0.196 0.000 1.071 434 L CA 1.450 56.237 54.840 -0.088 0.000 0.746 434 L CB -0.500 41.537 42.059 -0.038 0.000 0.890 434 L HN 0.039 nan 8.230 nan 0.000 0.432 435 K N 0.359 120.485 120.400 -0.456 0.000 2.034 435 K HA -0.275 4.045 4.320 0.000 0.000 0.214 435 K C 2.095 178.575 176.600 -0.200 0.000 1.051 435 K CA 1.866 57.889 56.287 -0.440 0.000 0.931 435 K CB -0.243 31.850 32.500 -0.678 0.000 0.715 435 K HN 0.282 nan 8.250 nan 0.000 0.446 436 A N 1.229 123.959 122.820 -0.150 0.000 1.892 436 A HA -0.268 4.052 4.320 0.000 0.000 0.218 436 A C 1.947 179.510 177.584 -0.035 0.000 1.188 436 A CA 2.326 54.323 52.037 -0.067 0.000 0.631 436 A CB -1.032 17.940 19.000 -0.046 0.000 0.822 436 A HN 0.654 nan 8.150 nan 0.000 0.447 437 D N -0.214 120.166 120.400 -0.033 0.000 2.097 437 D HA -0.133 4.507 4.640 0.000 0.000 0.195 437 D C 1.782 178.107 176.300 0.041 0.000 0.989 437 D CA 1.528 55.531 54.000 0.005 0.000 0.827 437 D CB -0.252 40.554 40.800 0.010 0.000 0.966 437 D HN 0.476 nan 8.370 nan 0.000 0.456 438 I N 0.073 120.659 120.570 0.028 0.000 2.208 438 I HA -0.255 3.915 4.170 0.000 0.000 0.245 438 I C 2.340 178.506 176.117 0.081 0.000 1.097 438 I CA 0.683 62.038 61.300 0.091 0.000 1.363 438 I CB -0.266 37.714 38.000 -0.033 0.000 1.051 438 I HN 0.146 nan 8.210 nan 0.000 0.413 439 L N 0.171 121.395 121.223 0.002 0.000 2.005 439 L HA -0.215 4.125 4.340 0.000 0.000 0.207 439 L C 2.759 179.667 176.870 0.064 0.000 1.072 439 L CA 1.217 56.065 54.840 0.013 0.000 0.744 439 L CB -0.955 41.114 42.059 0.016 0.000 0.895 439 L HN 0.351 nan 8.230 nan 0.000 0.433 440 Q N 1.102 120.935 119.800 0.056 0.000 2.173 440 Q HA -0.278 4.062 4.340 0.000 0.000 0.208 440 Q C 2.069 178.128 176.000 0.099 0.000 0.989 440 Q CA 2.420 58.261 55.803 0.062 0.000 0.872 440 Q CB -0.120 28.642 28.738 0.041 0.000 0.909 440 Q HN 0.502 nan 8.270 nan 0.000 0.420 441 A N 1.023 123.932 122.820 0.149 0.000 1.897 441 A HA -0.056 4.264 4.320 0.000 0.000 0.215 441 A C 2.304 180.080 177.584 0.320 0.000 1.181 441 A CA 1.025 53.209 52.037 0.245 0.000 0.620 441 A CB -0.694 18.484 19.000 0.298 0.000 0.821 441 A HN 0.423 nan 8.150 nan 0.000 0.443 442 L N -0.330 121.028 121.223 0.225 0.000 2.353 442 L HA -0.184 4.157 4.340 0.000 0.000 0.220 442 L C 1.566 178.487 176.870 0.086 0.000 1.133 442 L CA 1.002 55.852 54.840 0.017 0.000 0.798 442 L CB -0.396 41.520 42.059 -0.237 0.000 0.922 442 L HN 0.322 nan 8.230 nan 0.000 0.445 443 D N -0.993 119.472 120.400 0.108 0.000 2.194 443 D HA -0.103 4.537 4.640 0.000 0.000 0.204 443 D C 2.328 178.677 176.300 0.081 0.000 0.964 443 D CA 1.290 55.344 54.000 0.089 0.000 0.846 443 D CB 0.043 40.887 40.800 0.073 0.000 0.962 443 D HN 0.241 nan 8.370 nan 0.000 0.490 444 S N 0.339 116.098 115.700 0.098 0.000 2.423 444 S HA -0.051 4.419 4.470 0.000 0.000 0.231 444 S C 1.409 176.063 174.600 0.090 0.000 1.014 444 S CA 0.219 58.472 58.200 0.088 0.000 0.965 444 S CB -0.034 63.224 63.200 0.097 0.000 0.785 444 S HN 0.204 nan 8.310 nan 0.000 0.495 445 I N 0.000 120.633 120.570 0.105 0.000 2.984 445 I HA 0.000 4.170 4.170 0.000 0.000 0.288 445 I CA 0.000 61.354 61.300 0.091 0.000 1.566 445 I CB 0.000 38.043 38.000 0.072 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494