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 3oh9_1_A DATA FIRST_RESID -6 DATA SEQUENCE MADIGSEFYT LNWQPPYDWS WMLGFLAARA VSSVETVADS YYARSLAVGE DATA SEQUENCE YRGVVTAIPD IARHTLHINL SAGLEPVAAE CLAKMSRLFD LQCNPQIVNG DATA SEQUENCE ALGRLGAARP GLRLPGCVDA FEQGVRAILG QLVSVAMAAK LTARVAQLYG DATA SEQUENCE ERLDDFPEYI CFPTPQRLAA ADPQALKALG MPLKRAEALI HLANAALEGT DATA SEQUENCE LPMTIPGDVE QAMKTLQTFP GIGRWTANYF ALRGWQAKDV FLPDDCLIKQ DATA SEQUENCE RFPGMTPAQI RRYAERWKPW RSYALLHIWY TEGWQPDE 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 -6 M HA 0.000 nan 4.480 nan 0.000 0.227 -6 M C 0.000 176.264 176.300 -0.060 0.000 1.140 -6 M CA 0.000 55.162 55.300 -0.230 0.000 0.988 -6 M CB 0.000 32.444 32.600 -0.260 0.000 1.302 -5 A N 1.794 124.627 122.820 0.022 0.000 2.320 -5 A HA 0.491 4.815 4.320 0.007 0.000 0.287 -5 A C -0.214 177.443 177.584 0.122 0.000 1.181 -5 A CA -0.086 51.993 52.037 0.070 0.000 0.831 -5 A CB 0.054 19.100 19.000 0.076 0.000 1.102 -5 A HN 0.294 nan 8.150 nan 0.000 0.513 -4 D N 2.132 122.623 120.400 0.151 0.000 2.982 -4 D HA -0.069 4.575 4.640 0.007 0.000 0.222 -4 D C 1.031 177.405 176.300 0.125 0.000 1.124 -4 D CA 0.745 54.855 54.000 0.184 0.000 0.810 -4 D CB 0.048 41.009 40.800 0.268 0.000 1.152 -4 D HN 0.513 nan 8.370 nan 0.000 0.538 -3 I N -0.013 120.589 120.570 0.054 0.000 3.684 -3 I HA 0.310 4.484 4.170 0.007 0.000 0.304 -3 I C 1.013 177.158 176.117 0.047 0.000 1.278 -3 I CA -0.160 61.160 61.300 0.033 0.000 1.272 -3 I CB -0.057 37.742 38.000 -0.337 0.000 1.029 -3 I HN 0.220 nan 8.210 nan 0.000 0.458 -2 G N -0.181 108.581 108.800 -0.063 0.000 2.698 -2 G HA2 0.407 4.372 3.960 0.007 0.000 0.293 -2 G HA3 0.407 4.372 3.960 0.007 0.000 0.293 -2 G C 0.005 174.766 174.900 -0.232 0.000 1.437 -2 G CA 0.085 45.108 45.100 -0.130 0.000 0.852 -2 G HN 0.041 nan 8.290 nan 0.000 0.499 -1 S N -0.666 114.944 115.700 -0.149 0.000 2.470 -1 S HA 0.136 4.610 4.470 0.007 0.000 0.222 -1 S C 0.371 174.863 174.600 -0.179 0.000 1.024 -1 S CA 0.511 58.656 58.200 -0.091 0.000 0.931 -1 S CB 0.089 63.285 63.200 -0.007 0.000 0.791 -1 S HN 0.400 nan 8.310 nan 0.000 0.513 0 E N 1.188 121.224 120.200 -0.274 0.000 2.229 0 E HA 0.456 4.811 4.350 0.007 0.000 0.283 0 E C -1.407 174.808 176.600 -0.643 0.000 1.030 0 E CA -0.171 56.016 56.400 -0.355 0.000 0.836 0 E CB 0.763 30.327 29.700 -0.227 0.000 1.068 0 E HN 0.442 nan 8.360 nan 0.000 0.401 1 F N 2.201 121.864 119.950 -0.479 0.000 2.522 1 F HA 0.450 4.981 4.527 0.008 0.000 0.324 1 F C -0.333 175.105 175.800 -0.604 0.000 1.077 1 F CA -0.725 57.060 58.000 -0.359 0.000 0.944 1 F CB 1.269 40.189 39.000 -0.133 0.000 1.175 1 F HN 0.307 nan 8.300 nan 0.000 0.468 2 Y N -0.909 119.543 120.300 0.252 0.000 2.609 2 Y HA 0.664 5.220 4.550 0.009 0.000 0.342 2 Y C -0.506 175.466 175.900 0.121 0.000 1.058 2 Y CA -1.297 56.888 58.100 0.142 0.000 1.055 2 Y CB 2.367 40.876 38.460 0.081 0.000 1.292 2 Y HN 0.464 nan 8.280 nan 0.000 0.476 3 T N 1.016 115.694 114.554 0.208 0.000 2.921 3 T HA 0.725 5.079 4.350 0.007 0.000 0.297 3 T C -1.189 173.527 174.700 0.025 0.000 1.013 3 T CA -0.739 61.376 62.100 0.024 0.000 0.990 3 T CB 1.046 69.885 68.868 -0.048 0.000 1.023 3 T HN 0.460 nan 8.240 nan 0.000 0.447 4 L N 2.991 124.213 121.223 -0.002 0.000 2.341 4 L HA 0.511 4.855 4.340 0.007 0.000 0.278 4 L C -0.168 176.731 176.870 0.048 0.000 1.005 4 L CA -1.040 53.832 54.840 0.054 0.000 0.818 4 L CB 1.724 43.852 42.059 0.114 0.000 1.259 4 L HN 0.690 nan 8.230 nan 0.000 0.418 5 N N 1.905 120.635 118.700 0.051 0.000 2.509 5 N HA 0.544 5.288 4.740 0.007 0.000 0.287 5 N C -1.210 174.403 175.510 0.173 0.000 1.121 5 N CA -0.580 52.477 53.050 0.011 0.000 0.977 5 N CB 1.210 39.686 38.487 -0.017 0.000 1.167 5 N HN 0.480 nan 8.380 nan 0.000 0.476 6 W N 0.545 121.905 121.300 0.099 0.000 2.962 6 W HA 0.474 5.138 4.660 0.007 0.000 0.341 6 W C -1.147 175.421 176.519 0.082 0.000 1.155 6 W CA -1.253 56.163 57.345 0.118 0.000 1.165 6 W CB 0.658 30.222 29.460 0.173 0.000 1.435 6 W HN 0.319 nan 8.180 nan 0.000 0.546 7 Q N 3.856 123.889 119.800 0.390 0.000 2.360 7 Q HA 0.485 4.829 4.340 0.007 0.000 0.254 7 Q C -2.416 173.775 176.000 0.317 0.000 0.975 7 Q CA -1.969 53.940 55.803 0.177 0.000 0.912 7 Q CB 1.313 30.089 28.738 0.063 0.000 1.212 7 Q HN 0.194 nan 8.270 nan 0.000 0.452 8 P HA 0.078 nan 4.420 nan 0.000 0.269 8 P C -2.566 174.771 177.300 0.062 0.000 1.217 8 P CA -0.765 62.471 63.100 0.225 0.000 0.783 8 P CB -0.019 31.689 31.700 0.014 0.000 0.898 9 P HA 0.218 nan 4.420 nan 0.000 0.278 9 P C -1.577 175.758 177.300 0.059 0.000 1.258 9 P CA -0.066 63.084 63.100 0.084 0.000 0.811 9 P CB 0.622 32.322 31.700 -0.001 0.000 1.063 10 Y N 0.258 120.501 120.300 -0.095 0.000 2.287 10 Y HA 0.200 4.754 4.550 0.006 0.000 0.321 10 Y C -1.035 174.637 175.900 -0.380 0.000 1.173 10 Y CA -1.133 56.717 58.100 -0.418 0.000 1.124 10 Y CB 0.909 38.829 38.460 -0.900 0.000 1.201 10 Y HN 0.251 nan 8.280 nan 0.000 0.421 11 D N 4.714 125.029 120.400 -0.141 0.000 2.435 11 D HA 0.026 4.670 4.640 0.007 0.000 0.230 11 D C 0.342 176.720 176.300 0.129 0.000 1.215 11 D CA 0.184 54.196 54.000 0.019 0.000 0.947 11 D CB 0.223 40.993 40.800 -0.050 0.000 1.048 11 D HN 0.744 nan 8.370 nan 0.000 0.512 12 W N 1.736 123.167 121.300 0.217 0.000 2.436 12 W HA -0.153 4.511 4.660 0.006 0.000 0.284 12 W C 2.609 179.208 176.519 0.133 0.000 1.225 12 W CA 0.639 58.053 57.345 0.115 0.000 1.271 12 W CB 0.001 29.394 29.460 -0.112 0.000 1.114 12 W HN 0.388 nan 8.180 nan 0.000 0.559 13 S N -0.981 114.932 115.700 0.356 0.000 2.368 13 S HA -0.286 4.188 4.470 0.007 0.000 0.225 13 S C 1.432 176.177 174.600 0.242 0.000 1.030 13 S CA 1.190 59.546 58.200 0.261 0.000 0.999 13 S CB -1.322 62.004 63.200 0.211 0.000 0.844 13 S HN 0.469 nan 8.310 nan 0.000 0.459 14 W N 2.092 123.437 121.300 0.075 0.000 2.329 14 W HA -0.153 4.511 4.660 0.006 0.000 0.324 14 W C 2.426 178.971 176.519 0.043 0.000 1.222 14 W CA 1.792 59.146 57.345 0.014 0.000 1.270 14 W CB -0.691 28.709 29.460 -0.100 0.000 1.167 14 W HN 0.265 nan 8.180 nan 0.000 0.467 15 M N 0.680 120.404 119.600 0.208 0.000 2.151 15 M HA -0.310 4.175 4.480 0.007 0.000 0.256 15 M C 2.070 178.393 176.300 0.039 0.000 1.072 15 M CA 2.279 57.601 55.300 0.038 0.000 1.090 15 M CB -1.246 31.491 32.600 0.229 0.000 1.294 15 M HN 0.194 nan 8.290 nan 0.000 0.415 16 L N -1.137 120.213 121.223 0.211 0.000 2.191 16 L HA -0.096 4.248 4.340 0.007 0.000 0.212 16 L C 2.426 179.355 176.870 0.099 0.000 1.103 16 L CA 1.019 55.991 54.840 0.221 0.000 0.769 16 L CB -1.478 40.742 42.059 0.269 0.000 0.908 16 L HN 0.611 nan 8.230 nan 0.000 0.438 17 G N -0.179 108.620 108.800 -0.002 0.000 2.404 17 G HA2 -0.310 3.655 3.960 0.007 0.000 0.215 17 G HA3 -0.310 3.655 3.960 0.007 0.000 0.215 17 G C 1.461 176.272 174.900 -0.148 0.000 1.174 17 G CA 0.431 45.490 45.100 -0.068 0.000 0.780 17 G HN 0.260 nan 8.290 nan 0.000 0.537 18 F N 1.323 120.957 119.950 -0.526 0.000 2.065 18 F HA -0.080 4.450 4.527 0.006 0.000 0.298 18 F C 2.516 178.168 175.800 -0.246 0.000 1.112 18 F CA 1.556 59.228 58.000 -0.547 0.000 1.212 18 F CB -0.214 38.189 39.000 -0.996 0.000 0.975 18 F HN 0.034 nan 8.300 nan 0.000 0.476 19 L N -0.339 120.940 121.223 0.093 0.000 2.141 19 L HA -0.168 4.177 4.340 0.007 0.000 0.209 19 L C 2.729 179.642 176.870 0.072 0.000 1.094 19 L CA 0.958 55.861 54.840 0.106 0.000 0.763 19 L CB -1.191 40.949 42.059 0.135 0.000 0.908 19 L HN 0.268 nan 8.230 nan 0.000 0.437 20 A N 0.250 123.108 122.820 0.063 0.000 1.898 20 A HA -0.125 4.199 4.320 0.007 0.000 0.216 20 A C 2.581 180.163 177.584 -0.004 0.000 1.181 20 A CA 1.546 53.621 52.037 0.063 0.000 0.620 20 A CB -0.637 18.405 19.000 0.071 0.000 0.819 20 A HN 0.371 nan 8.150 nan 0.000 0.442 21 A N 0.061 122.836 122.820 -0.075 0.000 1.940 21 A HA -0.177 4.147 4.320 0.007 0.000 0.219 21 A C 2.088 179.607 177.584 -0.108 0.000 1.176 21 A CA 1.571 53.543 52.037 -0.109 0.000 0.631 21 A CB -0.377 18.512 19.000 -0.185 0.000 0.814 21 A HN 0.564 nan 8.150 nan 0.000 0.446 22 R N -0.478 119.942 120.500 -0.132 0.000 2.388 22 R HA 0.378 4.722 4.340 0.007 0.000 0.247 22 R C 0.345 176.643 176.300 -0.004 0.000 0.931 22 R CA 0.286 56.330 56.100 -0.092 0.000 1.082 22 R CB -0.015 30.191 30.300 -0.156 0.000 1.135 22 R HN 0.381 nan 8.270 nan 0.000 0.525 23 A N 1.553 124.385 122.820 0.020 0.000 2.484 23 A HA 0.199 4.523 4.320 0.007 0.000 0.268 23 A C 0.411 178.027 177.584 0.053 0.000 1.114 23 A CA -0.198 51.875 52.037 0.060 0.000 0.780 23 A CB 0.282 19.321 19.000 0.065 0.000 1.061 23 A HN 0.052 nan 8.150 nan 0.000 0.505 24 V N 4.775 124.737 119.914 0.080 0.000 2.405 24 V HA 0.037 4.161 4.120 0.007 0.000 0.264 24 V C 1.612 177.749 176.094 0.071 0.000 1.048 24 V CA 0.464 62.819 62.300 0.091 0.000 0.966 24 V CB 0.163 32.083 31.823 0.161 0.000 1.015 24 V HN 1.136 nan 8.190 nan 0.000 0.477 25 S N 4.268 119.992 115.700 0.040 0.000 2.429 25 S HA -0.271 4.203 4.470 0.007 0.000 0.263 25 S C 1.832 176.429 174.600 -0.005 0.000 1.084 25 S CA 2.568 60.775 58.200 0.012 0.000 1.284 25 S CB -0.209 62.990 63.200 -0.002 0.000 1.192 25 S HN 0.851 nan 8.310 nan 0.000 0.436 26 S N -0.122 115.578 115.700 0.000 0.000 2.575 26 S HA 0.212 4.686 4.470 0.007 0.000 0.215 26 S C 1.386 176.023 174.600 0.061 0.000 0.966 26 S CA -0.020 58.157 58.200 -0.038 0.000 0.911 26 S CB 0.389 63.567 63.200 -0.037 0.000 0.780 26 S HN 0.284 nan 8.310 nan 0.000 0.514 27 V N 1.544 121.538 119.914 0.134 0.000 2.575 27 V HA 0.104 4.228 4.120 0.007 0.000 0.242 27 V C 0.687 176.934 176.094 0.255 0.000 1.045 27 V CA 0.756 63.195 62.300 0.231 0.000 1.065 27 V CB -0.120 31.849 31.823 0.243 0.000 0.717 27 V HN 0.559 nan 8.190 nan 0.000 0.467 28 E N -1.056 119.235 120.200 0.152 0.000 2.367 28 E HA 0.584 4.939 4.350 0.007 0.000 0.273 28 E C -1.438 175.172 176.600 0.017 0.000 0.903 28 E CA -0.680 55.745 56.400 0.043 0.000 0.764 28 E CB 2.073 31.720 29.700 -0.089 0.000 1.252 28 E HN -0.028 nan 8.360 nan 0.000 0.446 29 T N 1.378 115.898 114.554 -0.056 0.000 2.892 29 T HA 0.359 4.713 4.350 0.007 0.000 0.311 29 T C -0.812 173.883 174.700 -0.010 0.000 1.033 29 T CA -0.567 61.547 62.100 0.023 0.000 0.991 29 T CB 0.955 69.918 68.868 0.160 0.000 0.981 29 T HN 0.333 nan 8.240 nan 0.000 0.457 30 V N 2.553 122.513 119.914 0.077 0.000 2.483 30 V HA 0.963 5.087 4.120 0.007 0.000 0.295 30 V C 0.311 176.526 176.094 0.201 0.000 1.035 30 V CA -0.562 61.842 62.300 0.174 0.000 0.896 30 V CB 1.233 33.197 31.823 0.235 0.000 0.986 30 V HN 1.049 nan 8.190 nan 0.000 0.447 31 A N 2.573 125.551 122.820 0.263 0.000 2.701 31 A HA 0.603 4.928 4.320 0.007 0.000 0.290 31 A C 0.789 178.490 177.584 0.195 0.000 1.267 31 A CA 0.260 52.426 52.037 0.216 0.000 0.709 31 A CB 0.528 19.660 19.000 0.220 0.000 1.352 31 A HN 0.676 nan 8.150 nan 0.000 0.519 32 D N -0.001 120.487 120.400 0.146 0.000 2.108 32 D HA -0.084 4.560 4.640 0.007 0.000 0.190 32 D C 0.809 177.185 176.300 0.126 0.000 0.995 32 D CA 2.515 56.586 54.000 0.118 0.000 0.834 32 D CB 0.075 40.923 40.800 0.080 0.000 0.967 32 D HN 0.259 nan 8.370 nan 0.000 0.446 33 S N -1.235 114.541 115.700 0.126 0.000 2.474 33 S HA 0.244 4.719 4.470 0.007 0.000 0.224 33 S C -1.203 173.482 174.600 0.142 0.000 1.209 33 S CA -0.546 57.699 58.200 0.074 0.000 1.212 33 S CB 0.448 63.657 63.200 0.014 0.000 1.137 33 S HN 0.381 nan 8.310 nan 0.000 0.446 34 Y N 0.830 121.158 120.300 0.046 0.000 2.436 34 Y HA 0.575 5.130 4.550 0.008 0.000 0.327 34 Y C -1.987 174.031 175.900 0.198 0.000 1.138 34 Y CA -1.031 57.118 58.100 0.082 0.000 1.042 34 Y CB 1.152 39.648 38.460 0.060 0.000 1.302 34 Y HN 0.296 nan 8.280 nan 0.000 0.439 35 Y N 4.701 124.698 120.300 -0.505 0.000 2.470 35 Y HA 0.864 5.417 4.550 0.006 0.000 0.341 35 Y C -1.644 173.954 175.900 -0.503 0.000 1.021 35 Y CA -0.478 57.442 58.100 -0.301 0.000 1.025 35 Y CB 1.695 40.215 38.460 0.099 0.000 1.266 35 Y HN 0.862 nan 8.280 nan 0.000 0.448 36 A N 5.945 128.223 122.820 -0.903 0.000 2.539 36 A HA 0.986 5.311 4.320 0.007 0.000 0.296 36 A C -1.486 175.745 177.584 -0.588 0.000 1.073 36 A CA -0.870 50.804 52.037 -0.605 0.000 0.700 36 A CB 1.969 20.763 19.000 -0.342 0.000 1.296 36 A HN 0.975 nan 8.150 nan 0.000 0.405 37 R N -0.399 119.828 120.500 -0.456 0.000 2.739 37 R HA 0.581 4.925 4.340 0.007 0.000 0.266 37 R C -0.607 175.465 176.300 -0.380 0.000 1.044 37 R CA -0.046 55.855 56.100 -0.332 0.000 0.885 37 R CB 0.579 30.765 30.300 -0.190 0.000 1.260 37 R HN 1.147 nan 8.270 nan 0.000 0.477 38 S N 1.424 116.977 115.700 -0.246 0.000 2.579 38 S HA 0.525 4.999 4.470 0.007 0.000 0.275 38 S C -0.165 174.419 174.600 -0.026 0.000 1.345 38 S CA -0.520 57.597 58.200 -0.139 0.000 1.031 38 S CB 0.932 64.169 63.200 0.062 0.000 0.892 38 S HN 0.506 nan 8.310 nan 0.000 0.529 39 L N 1.012 122.235 121.223 0.000 0.000 2.526 39 L HA 0.690 5.034 4.340 0.007 0.000 0.263 39 L C -0.791 176.123 176.870 0.073 0.000 0.943 39 L CA -0.303 54.561 54.840 0.040 0.000 0.859 39 L CB 1.792 43.859 42.059 0.014 0.000 1.313 39 L HN 1.063 nan 8.230 nan 0.000 0.406 40 A N 4.371 127.249 122.820 0.098 0.000 2.291 40 A HA 0.793 5.117 4.320 0.007 0.000 0.311 40 A C -1.333 176.316 177.584 0.108 0.000 1.224 40 A CA -0.495 51.607 52.037 0.109 0.000 0.821 40 A CB 1.227 20.298 19.000 0.118 0.000 1.172 40 A HN 0.421 nan 8.150 nan 0.000 0.494 41 V N 3.740 123.730 119.914 0.127 0.000 2.350 41 V HA 0.606 4.730 4.120 0.007 0.000 0.285 41 V C 1.149 177.348 176.094 0.175 0.000 1.014 41 V CA 0.726 63.102 62.300 0.126 0.000 0.831 41 V CB 0.252 32.135 31.823 0.100 0.000 1.000 41 V HN 1.856 nan 8.190 nan 0.000 0.433 42 G N 5.325 114.203 108.800 0.129 0.000 2.622 42 G HA2 -0.309 3.655 3.960 0.007 0.000 0.307 42 G HA3 -0.309 3.655 3.960 0.007 0.000 0.307 42 G C 0.594 175.539 174.900 0.075 0.000 1.226 42 G CA 0.844 46.014 45.100 0.116 0.000 0.997 42 G HN 0.687 nan 8.290 nan 0.000 0.551 43 E N 0.054 120.259 120.200 0.008 0.000 2.479 43 E HA 0.250 4.604 4.350 0.007 0.000 0.193 43 E C -0.132 176.316 176.600 -0.253 0.000 1.049 43 E CA -0.137 56.175 56.400 -0.146 0.000 0.870 43 E CB 0.195 29.753 29.700 -0.237 0.000 0.944 43 E HN 0.443 nan 8.360 nan 0.000 0.492 44 Y N 0.817 121.137 120.300 0.034 0.000 2.310 44 Y HA 0.323 4.876 4.550 0.005 0.000 0.326 44 Y C 0.803 176.729 175.900 0.042 0.000 1.151 44 Y CA -0.677 57.445 58.100 0.036 0.000 1.195 44 Y CB 0.749 39.226 38.460 0.029 0.000 1.210 44 Y HN -0.227 nan 8.280 nan 0.000 0.483 45 R N 1.135 121.743 120.500 0.179 0.000 2.854 45 R HA 0.848 5.192 4.340 0.007 0.000 0.271 45 R C -0.181 176.196 176.300 0.129 0.000 0.994 45 R CA -0.998 55.179 56.100 0.130 0.000 0.945 45 R CB 1.789 32.151 30.300 0.104 0.000 1.194 45 R HN 0.921 nan 8.270 nan 0.000 0.476 46 G N -0.523 108.331 108.800 0.089 0.000 2.344 46 G HA2 0.250 4.214 3.960 0.007 0.000 0.282 46 G HA3 0.250 4.214 3.960 0.007 0.000 0.282 46 G C -1.876 172.972 174.900 -0.087 0.000 1.281 46 G CA -0.598 44.538 45.100 0.059 0.000 0.877 46 G HN 0.301 nan 8.290 nan 0.000 0.494 47 V N -0.222 119.549 119.914 -0.238 0.000 2.555 47 V HA 0.774 4.898 4.120 0.007 0.000 0.302 47 V C -0.273 175.638 176.094 -0.305 0.000 1.038 47 V CA -0.783 61.246 62.300 -0.452 0.000 0.887 47 V CB 1.400 32.698 31.823 -0.875 0.000 0.991 47 V HN 1.104 nan 8.190 nan 0.000 0.434 48 V N 4.288 124.049 119.914 -0.255 0.000 2.680 48 V HA 0.915 5.039 4.120 0.007 0.000 0.309 48 V C -0.100 175.912 176.094 -0.137 0.000 1.052 48 V CA 0.170 62.394 62.300 -0.126 0.000 0.908 48 V CB 2.464 34.276 31.823 -0.019 0.000 1.001 48 V HN 1.138 nan 8.190 nan 0.000 0.431 49 T N 3.309 117.823 114.554 -0.066 0.000 2.906 49 T HA 0.889 5.244 4.350 0.007 0.000 0.295 49 T C -0.683 174.034 174.700 0.028 0.000 1.061 49 T CA -0.229 61.814 62.100 -0.095 0.000 1.000 49 T CB 1.828 70.657 68.868 -0.065 0.000 1.103 49 T HN 1.695 nan 8.240 nan 0.000 0.486 50 A N 2.879 125.699 122.820 -0.001 0.000 2.375 50 A HA 0.762 5.086 4.320 0.007 0.000 0.295 50 A C -0.782 176.748 177.584 -0.090 0.000 1.066 50 A CA -0.865 51.172 52.037 0.000 0.000 0.722 50 A CB 0.676 19.688 19.000 0.020 0.000 1.206 50 A HN 0.906 nan 8.150 nan 0.000 0.435 51 I N 4.627 125.171 120.570 -0.044 0.000 2.410 51 I HA 0.354 4.528 4.170 0.007 0.000 0.286 51 I C -2.295 173.703 176.117 -0.198 0.000 1.009 51 I CA -2.262 59.002 61.300 -0.061 0.000 1.111 51 I CB 2.585 40.643 38.000 0.096 0.000 1.262 51 I HN 0.423 nan 8.210 nan 0.000 0.443 52 P HA 0.075 nan 4.420 nan 0.000 0.275 52 P C -1.034 176.151 177.300 -0.193 0.000 1.228 52 P CA -0.068 62.623 63.100 -0.680 0.000 0.786 52 P CB 1.197 31.934 31.700 -1.605 0.000 0.927 53 D N 2.786 123.191 120.400 0.009 0.000 2.408 53 D HA 0.155 4.799 4.640 0.007 0.000 0.261 53 D C 1.257 177.599 176.300 0.070 0.000 1.190 53 D CA -0.529 53.495 54.000 0.040 0.000 0.910 53 D CB 0.209 41.049 40.800 0.066 0.000 1.097 53 D HN 0.049 nan 8.370 nan 0.000 0.522 54 I N 1.731 122.406 120.570 0.176 0.000 2.361 54 I HA -0.176 3.999 4.170 0.007 0.000 0.251 54 I C 2.231 178.424 176.117 0.128 0.000 1.133 54 I CA 0.698 62.199 61.300 0.335 0.000 1.413 54 I CB -0.972 37.211 38.000 0.305 0.000 1.073 54 I HN 0.337 nan 8.210 nan 0.000 0.424 55 A N 2.327 125.144 122.820 -0.004 0.000 1.908 55 A HA -0.180 4.144 4.320 0.007 0.000 0.218 55 A C 2.086 179.462 177.584 -0.346 0.000 1.181 55 A CA 1.568 53.546 52.037 -0.098 0.000 0.627 55 A CB -0.418 18.535 19.000 -0.078 0.000 0.818 55 A HN 0.603 nan 8.150 nan 0.000 0.445 56 R N -1.755 118.477 120.500 -0.447 0.000 2.652 56 R HA 0.308 4.652 4.340 0.007 0.000 0.372 56 R C -0.638 175.131 176.300 -0.885 0.000 1.104 56 R CA 0.093 55.767 56.100 -0.710 0.000 1.072 56 R CB -0.836 29.237 30.300 -0.378 0.000 1.367 56 R HN 0.640 nan 8.270 nan 0.000 0.577 57 H N -0.327 118.298 119.070 -0.741 0.000 2.626 57 H HA -0.193 4.367 4.556 0.007 0.000 0.317 57 H C -0.523 173.937 175.328 -1.447 0.000 1.140 57 H CA 0.998 56.107 56.048 -1.565 0.000 1.134 57 H CB -1.351 27.851 29.762 -0.934 0.000 1.486 57 H HN 0.371 nan 8.280 nan 0.000 0.417 58 T N 0.212 114.109 114.554 -1.095 0.000 2.893 58 T HA 0.555 4.910 4.350 0.007 0.000 0.291 58 T C -0.879 173.683 174.700 -0.231 0.000 1.028 58 T CA -0.993 60.778 62.100 -0.548 0.000 0.995 58 T CB 1.519 70.090 68.868 -0.495 0.000 1.051 58 T HN 0.221 nan 8.240 nan 0.000 0.470 59 L N 4.731 125.914 121.223 -0.067 0.000 2.322 59 L HA 0.538 4.883 4.340 0.007 0.000 0.281 59 L C -0.663 176.084 176.870 -0.206 0.000 1.014 59 L CA -0.405 54.386 54.840 -0.083 0.000 0.815 59 L CB 1.135 43.201 42.059 0.012 0.000 1.247 59 L HN 0.700 nan 8.230 nan 0.000 0.421 60 H N 6.247 125.302 119.070 -0.024 0.000 2.552 60 H HA 0.444 5.004 4.556 0.007 0.000 0.311 60 H C -0.620 174.776 175.328 0.114 0.000 1.071 60 H CA -0.450 55.631 56.048 0.055 0.000 1.307 60 H CB 1.487 31.265 29.762 0.026 0.000 1.416 60 H HN 0.364 nan 8.280 nan 0.000 0.464 61 I N 3.080 123.831 120.570 0.302 0.000 2.441 61 I HA 0.133 4.307 4.170 0.007 0.000 0.295 61 I C 0.391 176.698 176.117 0.316 0.000 0.994 61 I CA -0.663 60.799 61.300 0.270 0.000 1.144 61 I CB 1.590 39.734 38.000 0.240 0.000 1.314 61 I HN 0.498 nan 8.210 nan 0.000 0.445 62 N N 6.530 125.324 118.700 0.157 0.000 2.314 62 N HA 0.576 5.320 4.740 0.007 0.000 0.294 62 N C -1.570 173.891 175.510 -0.081 0.000 1.029 62 N CA -0.377 52.593 53.050 -0.134 0.000 0.845 62 N CB 1.537 39.901 38.487 -0.205 0.000 1.321 62 N HN 0.505 nan 8.380 nan 0.000 0.481 63 L N 1.487 122.668 121.223 -0.071 0.000 2.334 63 L HA 0.506 4.850 4.340 0.007 0.000 0.276 63 L C 0.651 177.482 176.870 -0.064 0.000 1.014 63 L CA -0.983 53.848 54.840 -0.015 0.000 0.815 63 L CB 1.770 43.901 42.059 0.120 0.000 1.268 63 L HN 0.659 nan 8.230 nan 0.000 0.428 64 S N 1.620 117.285 115.700 -0.058 0.000 2.593 64 S HA 0.281 4.755 4.470 0.007 0.000 0.269 64 S C 1.203 175.854 174.600 0.084 0.000 1.334 64 S CA 0.073 58.293 58.200 0.033 0.000 1.015 64 S CB 1.617 64.862 63.200 0.076 0.000 0.912 64 S HN 0.729 nan 8.310 nan 0.000 0.541 65 A N 2.688 125.581 122.820 0.122 0.000 1.948 65 A HA 0.062 4.386 4.320 0.007 0.000 0.220 65 A C 2.169 179.816 177.584 0.105 0.000 1.177 65 A CA 1.850 53.944 52.037 0.095 0.000 0.636 65 A CB -1.797 17.257 19.000 0.089 0.000 0.815 65 A HN 1.290 nan 8.150 nan 0.000 0.449 66 G N -1.089 107.793 108.800 0.137 0.000 2.559 66 G HA2 0.045 4.009 3.960 0.007 0.000 0.216 66 G HA3 0.045 4.009 3.960 0.007 0.000 0.216 66 G C 1.254 176.257 174.900 0.171 0.000 1.126 66 G CA 0.809 46.011 45.100 0.169 0.000 0.778 66 G HN 0.462 nan 8.290 nan 0.000 0.543 67 L N -0.502 120.778 121.223 0.094 0.000 2.590 67 L HA 0.207 4.551 4.340 0.007 0.000 0.227 67 L C 2.347 179.199 176.870 -0.029 0.000 1.099 67 L CA 0.027 54.890 54.840 0.039 0.000 0.872 67 L CB 0.037 42.111 42.059 0.025 0.000 1.088 67 L HN 0.231 nan 8.230 nan 0.000 0.479 68 E N 1.081 121.284 120.200 0.004 0.000 2.070 68 E HA -0.233 4.121 4.350 0.007 0.000 0.197 68 E C -0.738 175.806 176.600 -0.094 0.000 1.004 68 E CA 1.310 57.714 56.400 0.006 0.000 0.805 68 E CB -1.046 28.684 29.700 0.050 0.000 0.744 68 E HN 0.424 nan 8.360 nan 0.000 0.451 69 P HA -0.116 nan 4.420 nan 0.000 0.223 69 P C 0.713 177.790 177.300 -0.370 0.000 1.144 69 P CA 1.132 64.037 63.100 -0.324 0.000 0.783 69 P CB 0.087 31.433 31.700 -0.591 0.000 0.771 70 V N -5.916 113.786 119.914 -0.355 0.000 2.838 70 V HA 0.619 4.743 4.120 0.007 0.000 0.363 70 V C 1.505 177.498 176.094 -0.168 0.000 1.324 70 V CA -0.011 62.139 62.300 -0.250 0.000 1.220 70 V CB -0.472 31.210 31.823 -0.235 0.000 1.328 70 V HN -0.074 nan 8.190 nan 0.000 0.595 71 A N 1.625 124.335 122.820 -0.183 0.000 1.892 71 A HA -0.073 4.252 4.320 0.007 0.000 0.218 71 A C 2.470 179.892 177.584 -0.269 0.000 1.188 71 A CA 2.761 54.632 52.037 -0.277 0.000 0.631 71 A CB -0.837 17.944 19.000 -0.366 0.000 0.822 71 A HN 1.275 nan 8.150 nan 0.000 0.447 72 A N -0.681 122.027 122.820 -0.187 0.000 1.908 72 A HA -0.205 4.119 4.320 0.007 0.000 0.218 72 A C 1.999 179.527 177.584 -0.093 0.000 1.181 72 A CA 2.325 54.283 52.037 -0.132 0.000 0.627 72 A CB -0.524 18.428 19.000 -0.080 0.000 0.818 72 A HN 0.545 nan 8.150 nan 0.000 0.445 73 E N -0.358 119.796 120.200 -0.076 0.000 2.106 73 E HA -0.128 4.226 4.350 0.007 0.000 0.192 73 E C 1.909 178.488 176.600 -0.035 0.000 0.984 73 E CA 1.430 57.806 56.400 -0.039 0.000 0.806 73 E CB -0.711 28.978 29.700 -0.019 0.000 0.750 73 E HN 0.615 nan 8.360 nan 0.000 0.458 74 C N 0.110 119.374 119.300 -0.061 0.000 2.413 74 C HA -0.103 4.361 4.460 0.007 0.000 0.276 74 C C 2.589 177.560 174.990 -0.031 0.000 1.236 74 C CA 0.702 59.694 59.018 -0.043 0.000 1.735 74 C CB -1.250 26.448 27.740 -0.070 0.000 2.031 74 C HN 0.427 nan 8.230 nan 0.000 0.474 75 L N 1.306 122.484 121.223 -0.076 0.000 2.083 75 L HA -0.151 4.193 4.340 0.007 0.000 0.209 75 L C 2.852 179.730 176.870 0.014 0.000 1.083 75 L CA 1.561 56.378 54.840 -0.038 0.000 0.752 75 L CB -0.755 41.246 42.059 -0.096 0.000 0.899 75 L HN 0.351 nan 8.230 nan 0.000 0.433 76 A N 0.017 122.838 122.820 0.000 0.000 1.968 76 A HA -0.165 4.160 4.320 0.007 0.000 0.217 76 A C 2.330 179.931 177.584 0.028 0.000 1.169 76 A CA 1.358 53.406 52.037 0.018 0.000 0.638 76 A CB -0.224 18.780 19.000 0.007 0.000 0.812 76 A HN 0.317 nan 8.150 nan 0.000 0.446 77 K N -0.956 119.458 120.400 0.023 0.000 2.062 77 K HA 0.007 4.332 4.320 0.007 0.000 0.205 77 K C 1.962 178.580 176.600 0.030 0.000 1.051 77 K CA 1.233 57.532 56.287 0.019 0.000 0.941 77 K CB -0.195 32.317 32.500 0.020 0.000 0.719 77 K HN 0.303 nan 8.250 nan 0.000 0.440 78 M N 0.688 120.336 119.600 0.081 0.000 2.159 78 M HA -0.094 4.390 4.480 0.007 0.000 0.263 78 M C 2.062 178.502 176.300 0.233 0.000 1.063 78 M CA 1.533 56.944 55.300 0.185 0.000 1.110 78 M CB -0.753 31.991 32.600 0.240 0.000 1.374 78 M HN -0.013 nan 8.290 nan 0.000 0.411 79 S N -0.082 115.712 115.700 0.156 0.000 2.387 79 S HA -0.028 4.447 4.470 0.007 0.000 0.226 79 S C 1.961 176.628 174.600 0.112 0.000 1.026 79 S CA 0.867 59.164 58.200 0.162 0.000 0.972 79 S CB -0.079 63.191 63.200 0.115 0.000 0.814 79 S HN 0.462 nan 8.310 nan 0.000 0.477 80 R N 0.341 120.868 120.500 0.045 0.000 2.119 80 R HA 0.117 4.461 4.340 0.007 0.000 0.222 80 R C 2.209 178.460 176.300 -0.081 0.000 1.088 80 R CA 0.575 56.670 56.100 -0.009 0.000 0.984 80 R CB -0.395 29.894 30.300 -0.019 0.000 0.884 80 R HN 0.265 nan 8.270 nan 0.000 0.447 81 L N -0.197 120.945 121.223 -0.136 0.000 2.093 81 L HA -0.056 4.288 4.340 0.007 0.000 0.208 81 L C 1.133 177.720 176.870 -0.471 0.000 1.085 81 L CA 1.841 56.462 54.840 -0.364 0.000 0.755 81 L CB -0.076 41.656 42.059 -0.545 0.000 0.904 81 L HN -0.008 nan 8.230 nan 0.000 0.435 82 F N -0.929 119.006 119.950 -0.025 0.000 2.704 82 F HA 0.252 4.784 4.527 0.008 0.000 0.304 82 F C 0.764 176.576 175.800 0.020 0.000 1.094 82 F CA -0.151 57.856 58.000 0.011 0.000 1.275 82 F CB -0.075 39.006 39.000 0.135 0.000 1.073 82 F HN 0.038 nan 8.300 nan 0.000 0.586 83 D N 0.750 121.232 120.400 0.137 0.000 2.746 83 D HA -0.186 4.458 4.640 0.007 0.000 0.236 83 D C 0.950 177.344 176.300 0.156 0.000 1.129 83 D CA 0.360 54.413 54.000 0.087 0.000 0.691 83 D CB -1.168 39.628 40.800 -0.007 0.000 1.077 83 D HN 0.284 nan 8.370 nan 0.000 0.432 84 L N -0.489 120.868 121.223 0.222 0.000 2.217 84 L HA -0.120 4.224 4.340 0.007 0.000 0.211 84 L C 2.162 179.152 176.870 0.200 0.000 1.107 84 L CA 0.868 55.871 54.840 0.271 0.000 0.783 84 L CB -0.210 42.022 42.059 0.289 0.000 0.919 84 L HN 0.073 nan 8.230 nan 0.000 0.442 85 Q N -0.635 119.247 119.800 0.136 0.000 2.451 85 Q HA 0.016 4.360 4.340 0.007 0.000 0.206 85 Q C 0.774 176.811 176.000 0.063 0.000 0.947 85 Q CA 0.111 55.973 55.803 0.098 0.000 0.937 85 Q CB -0.301 28.487 28.738 0.084 0.000 1.025 85 Q HN 0.465 nan 8.270 nan 0.000 0.511 86 C N 1.700 121.027 119.300 0.044 0.000 2.657 86 C HA 0.139 4.603 4.460 0.007 0.000 0.420 86 C C 0.550 175.471 174.990 -0.115 0.000 1.323 86 C CA -0.567 58.419 59.018 -0.053 0.000 1.894 86 C CB -0.278 27.403 27.740 -0.097 0.000 2.681 86 C HN 0.371 nan 8.230 nan 0.000 0.613 87 N N 6.629 125.198 118.700 -0.219 0.000 2.801 87 N HA 0.284 5.028 4.740 0.007 0.000 0.235 87 N C -1.151 174.141 175.510 -0.363 0.000 1.069 87 N CA -2.013 50.902 53.050 -0.224 0.000 0.946 87 N CB 1.012 39.392 38.487 -0.179 0.000 1.212 87 N HN 0.568 nan 8.380 nan 0.000 0.509 88 P HA -0.186 nan 4.420 nan 0.000 0.216 88 P C 0.844 177.930 177.300 -0.356 0.000 1.150 88 P CA 1.299 64.168 63.100 -0.385 0.000 0.843 88 P CB 0.624 32.167 31.700 -0.262 0.000 0.787 89 Q N -0.339 119.310 119.800 -0.252 0.000 2.096 89 Q HA -0.096 4.249 4.340 0.007 0.000 0.204 89 Q C 2.428 178.282 176.000 -0.244 0.000 0.982 89 Q CA 1.293 56.973 55.803 -0.205 0.000 0.850 89 Q CB -0.992 27.665 28.738 -0.136 0.000 0.901 89 Q HN 0.294 nan 8.270 nan 0.000 0.422 90 I N -0.708 119.686 120.570 -0.293 0.000 2.202 90 I HA -0.258 3.916 4.170 0.007 0.000 0.242 90 I C 1.899 177.704 176.117 -0.520 0.000 1.091 90 I CA 0.855 61.971 61.300 -0.306 0.000 1.368 90 I CB -0.209 37.633 38.000 -0.264 0.000 1.058 90 I HN 0.071 nan 8.210 nan 0.000 0.410 91 V N 1.377 120.771 119.914 -0.867 0.000 2.261 91 V HA -0.297 3.827 4.120 0.007 0.000 0.246 91 V C 2.100 177.834 176.094 -0.600 0.000 1.047 91 V CA 2.061 63.714 62.300 -1.078 0.000 1.015 91 V CB -0.838 30.198 31.823 -1.312 0.000 0.642 91 V HN 0.463 nan 8.190 nan 0.000 0.446 92 N N 0.800 119.209 118.700 -0.485 0.000 2.244 92 N HA -0.095 4.649 4.740 0.007 0.000 0.183 92 N C 1.847 177.213 175.510 -0.239 0.000 1.016 92 N CA 1.494 54.325 53.050 -0.365 0.000 0.866 92 N CB -0.695 37.617 38.487 -0.292 0.000 0.980 92 N HN 0.529 nan 8.380 nan 0.000 0.430 93 G N 0.344 109.027 108.800 -0.196 0.000 2.422 93 G HA2 -0.109 3.855 3.960 0.007 0.000 0.218 93 G HA3 -0.109 3.855 3.960 0.007 0.000 0.218 93 G C 1.551 176.423 174.900 -0.047 0.000 1.140 93 G CA 0.938 45.976 45.100 -0.103 0.000 0.775 93 G HN 0.439 nan 8.290 nan 0.000 0.545 94 A N 0.188 122.982 122.820 -0.044 0.000 2.021 94 A HA 0.330 4.654 4.320 0.007 0.000 0.216 94 A C 2.196 179.854 177.584 0.123 0.000 1.163 94 A CA 0.411 52.502 52.037 0.091 0.000 0.676 94 A CB -0.163 18.988 19.000 0.252 0.000 0.818 94 A HN 0.324 nan 8.150 nan 0.000 0.453 95 L N -0.869 120.322 121.223 -0.053 0.000 2.552 95 L HA 0.104 4.448 4.340 0.007 0.000 0.227 95 L C 2.024 178.879 176.870 -0.025 0.000 1.146 95 L CA 0.298 55.041 54.840 -0.160 0.000 0.858 95 L CB -0.976 40.782 42.059 -0.502 0.000 0.969 95 L HN 0.594 nan 8.230 nan 0.000 0.451 96 G N 1.253 110.063 108.800 0.016 0.000 2.698 96 G HA2 -0.484 3.480 3.960 0.007 0.000 0.337 96 G HA3 -0.484 3.480 3.960 0.007 0.000 0.337 96 G C 1.071 175.998 174.900 0.045 0.000 1.286 96 G CA 1.054 46.187 45.100 0.055 0.000 1.000 96 G HN 0.389 nan 8.290 nan 0.000 0.547 97 R N -0.099 120.483 120.500 0.136 0.000 2.120 97 R HA 0.066 4.410 4.340 0.007 0.000 0.234 97 R C 2.706 179.113 176.300 0.179 0.000 1.123 97 R CA 1.924 58.123 56.100 0.165 0.000 0.975 97 R CB -0.365 30.072 30.300 0.228 0.000 0.866 97 R HN 0.529 nan 8.270 nan 0.000 0.446 98 L N 0.077 121.383 121.223 0.137 0.000 2.376 98 L HA 0.118 4.462 4.340 0.007 0.000 0.219 98 L C 1.771 178.434 176.870 -0.345 0.000 1.133 98 L CA 1.822 56.575 54.840 -0.146 0.000 0.816 98 L CB -0.304 41.431 42.059 -0.539 0.000 0.933 98 L HN 0.223 nan 8.230 nan 0.000 0.449 99 G N -1.353 107.232 108.800 -0.359 0.000 2.494 99 G HA2 -0.043 3.921 3.960 0.007 0.000 0.216 99 G HA3 -0.043 3.921 3.960 0.007 0.000 0.216 99 G C 1.577 176.376 174.900 -0.169 0.000 1.140 99 G CA 0.461 45.260 45.100 -0.501 0.000 0.801 99 G HN 0.542 nan 8.290 nan 0.000 0.536 100 A N 1.339 124.120 122.820 -0.065 0.000 1.908 100 A HA 0.226 4.551 4.320 0.007 0.000 0.218 100 A C 2.748 180.339 177.584 0.012 0.000 1.181 100 A CA 2.238 54.267 52.037 -0.014 0.000 0.627 100 A CB -0.652 18.360 19.000 0.020 0.000 0.818 100 A HN 0.668 nan 8.150 nan 0.000 0.445 101 A N -0.925 121.923 122.820 0.046 0.000 1.929 101 A HA 0.051 4.375 4.320 0.007 0.000 0.216 101 A C 1.607 179.194 177.584 0.004 0.000 1.176 101 A CA 1.002 53.065 52.037 0.044 0.000 0.628 101 A CB -0.061 18.986 19.000 0.077 0.000 0.816 101 A HN 0.441 nan 8.150 nan 0.000 0.444 102 R N -0.575 119.917 120.500 -0.012 0.000 2.681 102 R HA 0.197 4.541 4.340 0.007 0.000 0.277 102 R C -2.264 173.977 176.300 -0.098 0.000 1.563 102 R CA -1.362 54.663 56.100 -0.125 0.000 1.673 102 R CB 1.049 31.163 30.300 -0.310 0.000 1.258 102 R HN 0.293 nan 8.270 nan 0.000 0.650 103 P HA -0.108 nan 4.420 nan 0.000 0.222 103 P C 0.981 178.173 177.300 -0.181 0.000 1.147 103 P CA 1.068 64.118 63.100 -0.083 0.000 0.790 103 P CB 0.377 32.024 31.700 -0.088 0.000 0.780 104 G N -0.166 108.502 108.800 -0.220 0.000 3.181 104 G HA2 0.124 4.089 3.960 0.007 0.000 0.219 104 G HA3 0.124 4.089 3.960 0.007 0.000 0.219 104 G C 0.500 175.088 174.900 -0.521 0.000 1.182 104 G CA -0.297 44.614 45.100 -0.316 0.000 0.791 104 G HN 0.203 nan 8.290 nan 0.000 0.537 105 L N 1.471 122.352 121.223 -0.569 0.000 2.410 105 L HA 0.336 4.680 4.340 0.007 0.000 0.273 105 L C 0.461 176.974 176.870 -0.595 0.000 1.144 105 L CA -0.299 54.057 54.840 -0.806 0.000 0.863 105 L CB 0.654 42.036 42.059 -1.127 0.000 1.140 105 L HN 0.112 nan 8.230 nan 0.000 0.463 106 R N 3.044 123.194 120.500 -0.584 0.000 2.944 106 R HA 0.538 4.882 4.340 0.007 0.000 0.233 106 R C -0.756 175.422 176.300 -0.203 0.000 1.346 106 R CA -1.038 54.841 56.100 -0.367 0.000 1.082 106 R CB 1.272 31.195 30.300 -0.627 0.000 1.434 106 R HN 0.453 nan 8.270 nan 0.000 0.510 107 L N 3.432 124.561 121.223 -0.157 0.000 2.264 107 L HA 0.383 4.727 4.340 0.007 0.000 0.287 107 L C -2.249 174.457 176.870 -0.273 0.000 1.039 107 L CA -1.776 52.886 54.840 -0.297 0.000 0.829 107 L CB 1.423 43.185 42.059 -0.495 0.000 1.211 107 L HN 0.198 nan 8.230 nan 0.000 0.427 108 P HA 0.199 nan 4.420 nan 0.000 0.271 108 P C -0.165 176.960 177.300 -0.290 0.000 1.226 108 P CA -0.053 62.830 63.100 -0.362 0.000 0.765 108 P CB 1.237 32.551 31.700 -0.643 0.000 0.835 109 G N 1.790 110.427 108.800 -0.271 0.000 3.019 109 G HA2 0.592 4.556 3.960 0.007 0.000 0.152 109 G HA3 0.592 4.556 3.960 0.007 0.000 0.152 109 G C -0.472 174.291 174.900 -0.228 0.000 1.320 109 G CA -0.287 44.668 45.100 -0.242 0.000 1.013 109 G HN 0.690 nan 8.290 nan 0.000 0.593 110 C N -3.585 115.592 119.300 -0.204 0.000 3.336 110 C HA 0.756 5.220 4.460 0.007 0.000 0.352 110 C C 0.925 175.833 174.990 -0.136 0.000 1.567 110 C CA -0.393 58.519 59.018 -0.177 0.000 1.328 110 C CB 1.172 28.807 27.740 -0.175 0.000 1.922 110 C HN 0.505 nan 8.230 nan 0.000 0.439 111 V N 0.856 120.709 119.914 -0.101 0.000 3.621 111 V HA 0.297 4.421 4.120 0.007 0.000 0.263 111 V C -0.353 175.733 176.094 -0.014 0.000 1.272 111 V CA 1.682 63.953 62.300 -0.047 0.000 1.080 111 V CB -0.044 31.769 31.823 -0.017 0.000 0.816 111 V HN 0.948 nan 8.190 nan 0.000 0.451 112 D N -1.805 118.578 120.400 -0.029 0.000 2.861 112 D HA 0.451 5.095 4.640 0.007 0.000 0.216 112 D C 0.555 176.881 176.300 0.044 0.000 1.323 112 D CA 0.331 54.353 54.000 0.037 0.000 0.917 112 D CB 1.908 42.748 40.800 0.068 0.000 1.582 112 D HN -0.008 nan 8.370 nan 0.000 0.576 113 A N 3.305 126.200 122.820 0.125 0.000 1.933 113 A HA -0.088 4.236 4.320 0.007 0.000 0.218 113 A C 1.847 179.619 177.584 0.313 0.000 1.175 113 A CA 1.129 53.268 52.037 0.169 0.000 0.628 113 A CB -0.657 18.512 19.000 0.282 0.000 0.814 113 A HN 0.594 nan 8.150 nan 0.000 0.444 114 F N 0.881 120.920 119.950 0.148 0.000 2.031 114 F HA -0.162 4.377 4.527 0.021 0.000 0.295 114 F C 2.189 178.039 175.800 0.085 0.000 1.133 114 F CA 2.177 60.252 58.000 0.126 0.000 1.188 114 F CB -0.749 38.327 39.000 0.127 0.000 0.974 114 F HN 0.446 nan 8.300 nan 0.000 0.473 115 E N -0.220 119.880 120.200 -0.166 0.000 2.086 115 E HA -0.411 3.943 4.350 0.007 0.000 0.205 115 E C 2.264 178.557 176.600 -0.512 0.000 1.027 115 E CA 1.897 57.893 56.400 -0.674 0.000 0.830 115 E CB -0.428 28.748 29.700 -0.874 0.000 0.751 115 E HN 0.480 nan 8.360 nan 0.000 0.456 116 Q N 0.064 119.725 119.800 -0.231 0.000 2.096 116 Q HA -0.111 4.233 4.340 0.007 0.000 0.204 116 Q C 2.007 178.061 176.000 0.090 0.000 0.982 116 Q CA 2.132 57.894 55.803 -0.068 0.000 0.850 116 Q CB -0.947 27.747 28.738 -0.072 0.000 0.901 116 Q HN 0.412 nan 8.270 nan 0.000 0.422 117 G N -0.814 108.043 108.800 0.094 0.000 2.418 117 G HA2 -0.193 3.771 3.960 0.007 0.000 0.217 117 G HA3 -0.193 3.771 3.960 0.007 0.000 0.217 117 G C 1.462 176.235 174.900 -0.212 0.000 1.158 117 G CA 0.981 45.938 45.100 -0.239 0.000 0.771 117 G HN 0.316 nan 8.290 nan 0.000 0.545 118 V N 0.599 120.344 119.914 -0.280 0.000 2.343 118 V HA -0.168 3.956 4.120 0.007 0.000 0.247 118 V C 2.928 179.024 176.094 0.004 0.000 1.051 118 V CA 1.980 64.191 62.300 -0.148 0.000 1.036 118 V CB -0.466 31.299 31.823 -0.097 0.000 0.654 118 V HN 0.311 nan 8.190 nan 0.000 0.451 119 R N 0.090 120.595 120.500 0.009 0.000 2.081 119 R HA -0.117 4.227 4.340 0.007 0.000 0.235 119 R C 2.446 178.809 176.300 0.106 0.000 1.131 119 R CA 1.476 57.616 56.100 0.066 0.000 0.960 119 R CB -0.611 29.704 30.300 0.026 0.000 0.856 119 R HN 0.531 nan 8.270 nan 0.000 0.436 120 A N 1.028 123.922 122.820 0.122 0.000 1.972 120 A HA -0.138 4.186 4.320 0.007 0.000 0.219 120 A C 2.093 179.770 177.584 0.154 0.000 1.169 120 A CA 1.232 53.396 52.037 0.211 0.000 0.635 120 A CB -0.410 18.722 19.000 0.219 0.000 0.810 120 A HN 0.191 nan 8.150 nan 0.000 0.446 121 I N -0.642 119.970 120.570 0.069 0.000 2.235 121 I HA -0.176 3.998 4.170 0.007 0.000 0.241 121 I C 2.310 178.459 176.117 0.053 0.000 1.085 121 I CA 0.861 62.193 61.300 0.054 0.000 1.378 121 I CB -0.360 37.655 38.000 0.025 0.000 1.076 121 I HN 0.255 nan 8.210 nan 0.000 0.415 122 L N 0.585 121.838 121.223 0.051 0.000 2.083 122 L HA -0.113 4.231 4.340 0.007 0.000 0.209 122 L C 2.275 179.162 176.870 0.030 0.000 1.083 122 L CA 1.435 56.300 54.840 0.041 0.000 0.752 122 L CB -0.979 41.112 42.059 0.054 0.000 0.899 122 L HN 0.329 nan 8.230 nan 0.000 0.433 123 G N -1.354 107.475 108.800 0.048 0.000 3.210 123 G HA2 -0.073 3.892 3.960 0.007 0.000 0.220 123 G HA3 -0.073 3.892 3.960 0.007 0.000 0.220 123 G C 1.218 176.107 174.900 -0.019 0.000 1.200 123 G CA -0.193 44.919 45.100 0.019 0.000 0.834 123 G HN 0.304 nan 8.290 nan 0.000 0.524 124 Q N -0.444 119.350 119.800 -0.010 0.000 1.956 124 Q HA -0.051 4.293 4.340 0.007 0.000 0.208 124 Q C 2.079 177.971 176.000 -0.181 0.000 0.998 124 Q CA 1.612 57.383 55.803 -0.053 0.000 0.855 124 Q CB -0.095 28.633 28.738 -0.017 0.000 0.928 124 Q HN 0.507 nan 8.270 nan 0.000 0.418 125 L N -0.571 120.567 121.223 -0.142 0.000 2.642 125 L HA 0.212 4.556 4.340 0.007 0.000 0.233 125 L C 0.811 177.591 176.870 -0.150 0.000 1.077 125 L CA -0.335 54.401 54.840 -0.173 0.000 0.879 125 L CB 0.660 42.642 42.059 -0.128 0.000 1.151 125 L HN 0.138 nan 8.230 nan 0.000 0.495 126 V N -1.703 118.145 119.914 -0.111 0.000 3.546 126 V HA 0.310 4.434 4.120 0.007 0.000 0.296 126 V C 0.825 176.853 176.094 -0.110 0.000 1.082 126 V CA -0.735 61.509 62.300 -0.093 0.000 1.086 126 V CB 0.866 32.652 31.823 -0.062 0.000 1.174 126 V HN 0.291 nan 8.190 nan 0.000 0.464 127 S N -0.059 115.585 115.700 -0.093 0.000 2.603 127 S HA 0.288 4.763 4.470 0.007 0.000 0.268 127 S C 0.882 175.425 174.600 -0.094 0.000 1.317 127 S CA -0.006 58.133 58.200 -0.102 0.000 1.012 127 S CB 1.236 64.386 63.200 -0.083 0.000 0.926 127 S HN 0.879 nan 8.310 nan 0.000 0.539 128 V N 2.203 122.051 119.914 -0.110 0.000 2.324 128 V HA -0.217 3.907 4.120 0.007 0.000 0.250 128 V C 2.958 179.003 176.094 -0.081 0.000 1.060 128 V CA 2.476 64.711 62.300 -0.109 0.000 1.042 128 V CB -1.821 29.916 31.823 -0.145 0.000 0.650 128 V HN 1.017 nan 8.190 nan 0.000 0.450 129 A N -0.838 121.939 122.820 -0.071 0.000 1.877 129 A HA -0.256 4.068 4.320 0.007 0.000 0.216 129 A C 2.277 179.839 177.584 -0.038 0.000 1.186 129 A CA 2.351 54.357 52.037 -0.051 0.000 0.620 129 A CB -0.482 18.491 19.000 -0.045 0.000 0.822 129 A HN 0.505 nan 8.150 nan 0.000 0.443 130 M N -0.592 118.984 119.600 -0.040 0.000 2.132 130 M HA -0.057 4.427 4.480 0.007 0.000 0.263 130 M C 2.306 178.594 176.300 -0.020 0.000 1.065 130 M CA 1.384 56.666 55.300 -0.030 0.000 1.122 130 M CB -0.245 32.334 32.600 -0.035 0.000 1.365 130 M HN 0.438 nan 8.290 nan 0.000 0.411 131 A N 0.597 123.403 122.820 -0.023 0.000 1.892 131 A HA -0.195 4.129 4.320 0.007 0.000 0.218 131 A C 2.310 179.902 177.584 0.012 0.000 1.188 131 A CA 2.262 54.297 52.037 -0.004 0.000 0.631 131 A CB -1.357 17.639 19.000 -0.006 0.000 0.822 131 A HN 0.654 nan 8.150 nan 0.000 0.447 132 A N -0.216 122.604 122.820 0.001 0.000 1.917 132 A HA -0.219 4.106 4.320 0.007 0.000 0.219 132 A C 2.076 179.671 177.584 0.018 0.000 1.182 132 A CA 2.064 54.108 52.037 0.013 0.000 0.633 132 A CB -0.380 18.616 19.000 -0.006 0.000 0.819 132 A HN 0.475 nan 8.150 nan 0.000 0.448 133 K N -0.699 119.704 120.400 0.005 0.000 2.103 133 K HA -0.015 4.309 4.320 0.007 0.000 0.204 133 K C 1.889 178.494 176.600 0.008 0.000 1.052 133 K CA 1.038 57.328 56.287 0.004 0.000 0.945 133 K CB -0.930 31.567 32.500 -0.005 0.000 0.722 133 K HN 0.449 nan 8.250 nan 0.000 0.443 134 L N 2.047 123.277 121.223 0.011 0.000 1.994 134 L HA -0.117 4.227 4.340 0.007 0.000 0.208 134 L C 1.919 178.806 176.870 0.028 0.000 1.071 134 L CA 2.040 56.889 54.840 0.016 0.000 0.745 134 L CB -1.187 40.881 42.059 0.015 0.000 0.892 134 L HN 0.126 nan 8.230 nan 0.000 0.431 135 T N 0.042 114.624 114.554 0.046 0.000 2.849 135 T HA -0.133 4.221 4.350 0.007 0.000 0.270 135 T C 1.877 176.608 174.700 0.052 0.000 1.066 135 T CA 1.175 63.319 62.100 0.073 0.000 1.130 135 T CB -0.571 68.379 68.868 0.137 0.000 0.864 135 T HN 0.526 nan 8.240 nan 0.000 0.481 136 A N 1.558 124.403 122.820 0.041 0.000 1.968 136 A HA -0.016 4.309 4.320 0.007 0.000 0.217 136 A C 2.414 179.998 177.584 -0.001 0.000 1.169 136 A CA 0.950 53.002 52.037 0.024 0.000 0.638 136 A CB -0.376 18.636 19.000 0.020 0.000 0.812 136 A HN 0.360 nan 8.150 nan 0.000 0.446 137 R N -0.641 119.858 120.500 -0.002 0.000 2.066 137 R HA -0.063 4.281 4.340 0.007 0.000 0.232 137 R C 2.092 178.379 176.300 -0.023 0.000 1.131 137 R CA 1.431 57.521 56.100 -0.016 0.000 0.955 137 R CB -0.541 29.753 30.300 -0.009 0.000 0.851 137 R HN 0.384 nan 8.270 nan 0.000 0.432 138 V N 1.140 121.058 119.914 0.006 0.000 2.233 138 V HA -0.295 3.830 4.120 0.007 0.000 0.247 138 V C 2.484 178.580 176.094 0.004 0.000 1.050 138 V CA 2.136 64.466 62.300 0.051 0.000 1.010 138 V CB -0.858 30.993 31.823 0.046 0.000 0.637 138 V HN 0.434 nan 8.190 nan 0.000 0.444 139 A N -0.437 122.335 122.820 -0.080 0.000 1.908 139 A HA -0.340 3.984 4.320 0.007 0.000 0.218 139 A C 2.185 179.731 177.584 -0.064 0.000 1.181 139 A CA 2.354 54.316 52.037 -0.125 0.000 0.627 139 A CB -0.661 18.262 19.000 -0.128 0.000 0.818 139 A HN 0.592 nan 8.150 nan 0.000 0.445 140 Q N -0.876 118.890 119.800 -0.056 0.000 2.181 140 Q HA -0.149 4.195 4.340 0.007 0.000 0.205 140 Q C 1.726 177.662 176.000 -0.108 0.000 0.980 140 Q CA 1.930 57.696 55.803 -0.061 0.000 0.862 140 Q CB -0.359 28.347 28.738 -0.054 0.000 0.905 140 Q HN 0.540 nan 8.270 nan 0.000 0.429 141 L N -1.518 119.596 121.223 -0.182 0.000 2.145 141 L HA 0.057 4.402 4.340 0.007 0.000 0.201 141 L C 1.059 177.688 176.870 -0.402 0.000 1.075 141 L CA 1.396 56.015 54.840 -0.368 0.000 0.773 141 L CB -0.146 41.543 42.059 -0.615 0.000 0.936 141 L HN 0.245 nan 8.230 nan 0.000 0.451 142 Y N -0.705 119.566 120.300 -0.049 0.000 2.458 142 Y HA 0.449 5.006 4.550 0.010 0.000 0.256 142 Y C 1.292 177.163 175.900 -0.048 0.000 1.159 142 Y CA -0.280 57.794 58.100 -0.043 0.000 1.261 142 Y CB -0.476 37.956 38.460 -0.046 0.000 1.119 142 Y HN 0.086 nan 8.280 nan 0.000 0.524 143 G N 0.946 109.771 108.800 0.042 0.000 2.448 143 G HA2 0.313 4.277 3.960 0.007 0.000 0.285 143 G HA3 0.313 4.277 3.960 0.007 0.000 0.285 143 G C -0.796 174.133 174.900 0.048 0.000 1.176 143 G CA -0.535 44.582 45.100 0.030 0.000 0.852 143 G HN 0.229 nan 8.290 nan 0.000 0.530 144 E N 1.418 121.660 120.200 0.070 0.000 2.197 144 E HA 0.283 4.638 4.350 0.007 0.000 0.281 144 E C -0.005 176.644 176.600 0.081 0.000 0.995 144 E CA -0.705 55.737 56.400 0.069 0.000 0.808 144 E CB 1.020 30.764 29.700 0.073 0.000 1.093 144 E HN 0.399 nan 8.360 nan 0.000 0.394 145 R N 3.283 123.825 120.500 0.071 0.000 2.582 145 R HA 0.308 4.652 4.340 0.007 0.000 0.271 145 R C 0.025 176.388 176.300 0.104 0.000 1.078 145 R CA -0.496 55.658 56.100 0.089 0.000 1.127 145 R CB 0.569 30.909 30.300 0.067 0.000 1.038 145 R HN 0.529 nan 8.270 nan 0.000 0.500 146 L N 1.864 123.174 121.223 0.145 0.000 2.326 146 L HA 0.084 4.428 4.340 0.007 0.000 0.278 146 L C 0.799 177.738 176.870 0.114 0.000 1.092 146 L CA -0.342 54.592 54.840 0.157 0.000 0.810 146 L CB 0.925 43.135 42.059 0.252 0.000 1.153 146 L HN 0.553 nan 8.230 nan 0.000 0.439 147 D N 0.750 121.197 120.400 0.078 0.000 2.224 147 D HA -0.134 4.510 4.640 0.007 0.000 0.205 147 D C 1.239 177.525 176.300 -0.022 0.000 0.965 147 D CA 1.049 55.066 54.000 0.028 0.000 0.852 147 D CB 0.157 40.968 40.800 0.019 0.000 0.947 147 D HN 0.640 nan 8.370 nan 0.000 0.494 148 D N -0.936 119.443 120.400 -0.035 0.000 2.355 148 D HA -0.063 4.581 4.640 0.007 0.000 0.206 148 D C 0.062 175.988 176.300 -0.623 0.000 1.010 148 D CA 0.042 53.871 54.000 -0.284 0.000 0.875 148 D CB -0.385 40.262 40.800 -0.255 0.000 0.966 148 D HN 0.123 nan 8.370 nan 0.000 0.512 149 F N 0.237 120.241 119.950 0.091 0.000 2.660 149 F HA 0.370 4.901 4.527 0.006 0.000 0.352 149 F C -1.986 173.909 175.800 0.158 0.000 1.257 149 F CA -2.124 55.963 58.000 0.145 0.000 1.200 149 F CB 2.153 41.273 39.000 0.200 0.000 1.473 149 F HN -0.253 nan 8.300 nan 0.000 0.561 150 P HA -0.159 nan 4.420 nan 0.000 0.226 150 P C 1.422 178.779 177.300 0.095 0.000 1.146 150 P CA 1.092 64.258 63.100 0.109 0.000 0.773 150 P CB 0.350 32.078 31.700 0.046 0.000 0.772 151 E N -1.686 118.579 120.200 0.110 0.000 2.489 151 E HA 0.042 4.397 4.350 0.007 0.000 0.193 151 E C -0.445 176.054 176.600 -0.168 0.000 1.057 151 E CA -0.107 56.272 56.400 -0.036 0.000 0.866 151 E CB -0.153 29.497 29.700 -0.083 0.000 0.916 151 E HN 0.266 nan 8.360 nan 0.000 0.500 152 Y N 0.083 120.448 120.300 0.108 0.000 2.446 152 Y HA 0.416 4.970 4.550 0.007 0.000 0.345 152 Y C 0.439 176.389 175.900 0.082 0.000 0.984 152 Y CA -1.068 57.085 58.100 0.087 0.000 1.058 152 Y CB 1.376 39.891 38.460 0.091 0.000 1.220 152 Y HN -0.136 nan 8.280 nan 0.000 0.455 153 I N -0.642 120.076 120.570 0.247 0.000 2.689 153 I HA 0.615 4.789 4.170 0.007 0.000 0.299 153 I C -0.988 175.240 176.117 0.185 0.000 1.059 153 I CA -0.920 60.483 61.300 0.171 0.000 1.055 153 I CB 1.645 39.703 38.000 0.096 0.000 1.243 153 I HN 0.443 nan 8.210 nan 0.000 0.425 154 C N 3.893 123.287 119.300 0.158 0.000 2.601 154 C HA 0.295 4.759 4.460 0.007 0.000 0.409 154 C C 0.434 175.541 174.990 0.195 0.000 1.293 154 C CA -0.105 59.020 59.018 0.179 0.000 2.101 154 C CB -0.045 27.789 27.740 0.157 0.000 2.639 154 C HN 0.659 nan 8.230 nan 0.000 0.592 155 F N 4.730 124.749 119.950 0.116 0.000 2.608 155 F HA 0.214 4.743 4.527 0.004 0.000 0.380 155 F C -1.650 174.246 175.800 0.161 0.000 1.083 155 F CA -1.175 56.898 58.000 0.123 0.000 1.266 155 F CB 0.285 39.349 39.000 0.107 0.000 1.076 155 F HN 0.470 nan 8.300 nan 0.000 0.574 156 P HA 0.015 nan 4.420 nan 0.000 0.264 156 P C -0.623 176.855 177.300 0.298 0.000 1.183 156 P CA 0.022 63.127 63.100 0.008 0.000 0.763 156 P CB 0.320 31.954 31.700 -0.110 0.000 0.807 157 T N 1.166 115.853 114.554 0.220 0.000 2.828 157 T HA 0.233 4.587 4.350 0.007 0.000 0.290 157 T C -1.811 172.899 174.700 0.016 0.000 1.019 157 T CA -1.743 60.455 62.100 0.162 0.000 1.031 157 T CB 0.238 69.142 68.868 0.061 0.000 1.001 157 T HN 0.151 nan 8.240 nan 0.000 0.531 158 P HA -0.084 nan 4.420 nan 0.000 0.221 158 P C 1.526 178.686 177.300 -0.233 0.000 1.145 158 P CA 1.028 63.733 63.100 -0.659 0.000 0.795 158 P CB 0.055 31.281 31.700 -0.790 0.000 0.775 159 Q N -0.182 119.538 119.800 -0.133 0.000 1.922 159 Q HA -0.083 4.261 4.340 0.007 0.000 0.201 159 Q C 2.177 178.151 176.000 -0.042 0.000 0.979 159 Q CA 0.964 56.726 55.803 -0.069 0.000 0.841 159 Q CB -0.604 28.110 28.738 -0.040 0.000 0.903 159 Q HN 0.223 nan 8.270 nan 0.000 0.431 160 R N 0.815 121.311 120.500 -0.007 0.000 2.185 160 R HA -0.117 4.227 4.340 0.007 0.000 0.247 160 R C 2.031 178.263 176.300 -0.113 0.000 1.159 160 R CA 0.944 57.052 56.100 0.013 0.000 0.988 160 R CB -0.833 29.528 30.300 0.101 0.000 0.871 160 R HN 0.259 nan 8.270 nan 0.000 0.458 161 L N 0.536 121.699 121.223 -0.101 0.000 2.162 161 L HA 0.139 4.483 4.340 0.007 0.000 0.205 161 L C 2.238 179.029 176.870 -0.131 0.000 1.086 161 L CA 1.499 56.240 54.840 -0.166 0.000 0.778 161 L CB -1.020 41.100 42.059 0.101 0.000 0.928 161 L HN 0.172 nan 8.230 nan 0.000 0.446 162 A N -0.336 122.440 122.820 -0.074 0.000 1.930 162 A HA -0.030 4.295 4.320 0.007 0.000 0.217 162 A C 2.102 179.649 177.584 -0.061 0.000 1.175 162 A CA 1.241 53.247 52.037 -0.053 0.000 0.627 162 A CB -0.525 18.447 19.000 -0.048 0.000 0.815 162 A HN 0.378 nan 8.150 nan 0.000 0.443 163 A N -0.483 122.297 122.820 -0.066 0.000 2.261 163 A HA 0.554 4.878 4.320 0.007 0.000 0.208 163 A C 1.105 178.655 177.584 -0.056 0.000 1.223 163 A CA 0.550 52.563 52.037 -0.041 0.000 0.833 163 A CB -1.106 17.888 19.000 -0.011 0.000 0.830 163 A HN 0.871 nan 8.150 nan 0.000 0.483 164 A N 0.373 123.102 122.820 -0.152 0.000 2.401 164 A HA 0.409 4.733 4.320 0.007 0.000 0.259 164 A C -0.049 177.510 177.584 -0.041 0.000 1.103 164 A CA -0.303 51.609 52.037 -0.209 0.000 0.789 164 A CB 0.107 18.807 19.000 -0.501 0.000 1.035 164 A HN 0.318 nan 8.150 nan 0.000 0.491 165 D N 3.094 123.529 120.400 0.058 0.000 2.338 165 D HA 0.241 4.885 4.640 0.007 0.000 0.255 165 D C -1.644 174.688 176.300 0.053 0.000 1.237 165 D CA -1.888 52.146 54.000 0.057 0.000 0.883 165 D CB 1.015 41.862 40.800 0.078 0.000 1.087 165 D HN 0.128 nan 8.370 nan 0.000 0.485 166 P HA -0.171 nan 4.420 nan 0.000 0.218 166 P C 1.001 178.321 177.300 0.033 0.000 1.146 166 P CA 1.082 64.195 63.100 0.021 0.000 0.813 166 P CB 0.374 32.080 31.700 0.010 0.000 0.778 167 Q N -0.961 118.861 119.800 0.036 0.000 2.163 167 Q HA 0.096 4.440 4.340 0.007 0.000 0.198 167 Q C 2.162 178.189 176.000 0.045 0.000 0.954 167 Q CA 1.294 57.116 55.803 0.033 0.000 0.851 167 Q CB -1.090 27.662 28.738 0.024 0.000 0.928 167 Q HN 0.086 nan 8.270 nan 0.000 0.459 168 A N -0.082 122.779 122.820 0.068 0.000 1.933 168 A HA -0.165 4.160 4.320 0.007 0.000 0.218 168 A C 1.790 179.440 177.584 0.108 0.000 1.175 168 A CA 1.249 53.337 52.037 0.086 0.000 0.628 168 A CB -0.612 18.468 19.000 0.133 0.000 0.814 168 A HN 0.363 nan 8.150 nan 0.000 0.444 169 L N -0.014 121.289 121.223 0.132 0.000 2.017 169 L HA -0.152 4.192 4.340 0.007 0.000 0.208 169 L C 2.446 179.355 176.870 0.066 0.000 1.073 169 L CA 2.385 57.296 54.840 0.119 0.000 0.745 169 L CB -0.705 41.403 42.059 0.080 0.000 0.894 169 L HN 0.518 nan 8.230 nan 0.000 0.432 170 K N -0.435 119.992 120.400 0.046 0.000 2.152 170 K HA -0.185 4.139 4.320 0.007 0.000 0.206 170 K C 1.961 178.575 176.600 0.023 0.000 1.048 170 K CA 1.351 57.655 56.287 0.028 0.000 0.933 170 K CB -0.077 32.435 32.500 0.020 0.000 0.721 170 K HN 0.290 nan 8.250 nan 0.000 0.447 171 A N 1.103 123.938 122.820 0.026 0.000 2.015 171 A HA -0.044 4.281 4.320 0.007 0.000 0.219 171 A C 1.902 179.493 177.584 0.012 0.000 1.163 171 A CA 0.874 52.920 52.037 0.015 0.000 0.646 171 A CB -0.404 18.604 19.000 0.013 0.000 0.806 171 A HN 0.333 nan 8.150 nan 0.000 0.448 172 L N -0.937 120.299 121.223 0.022 0.000 2.633 172 L HA 0.117 4.461 4.340 0.007 0.000 0.235 172 L C 1.218 178.095 176.870 0.012 0.000 1.163 172 L CA 0.579 55.429 54.840 0.016 0.000 0.859 172 L CB -0.533 41.547 42.059 0.034 0.000 0.973 172 L HN 0.576 nan 8.230 nan 0.000 0.451 173 G N 1.260 110.067 108.800 0.012 0.000 2.953 173 G HA2 -0.105 3.860 3.960 0.007 0.000 0.203 173 G HA3 -0.105 3.860 3.960 0.007 0.000 0.203 173 G C -0.454 174.449 174.900 0.006 0.000 1.094 173 G CA 0.035 45.138 45.100 0.005 0.000 1.016 173 G HN 0.241 nan 8.290 nan 0.000 0.535 174 M N -1.428 118.177 119.600 0.009 0.000 2.643 174 M HA 0.728 5.212 4.480 0.007 0.000 0.276 174 M C -3.137 173.166 176.300 0.007 0.000 1.200 174 M CA -1.928 53.376 55.300 0.007 0.000 0.863 174 M CB 1.363 33.972 32.600 0.014 0.000 1.711 174 M HN -0.048 nan 8.290 nan 0.000 0.492 175 P HA 0.087 nan 4.420 nan 0.000 0.268 175 P C 0.425 177.729 177.300 0.006 0.000 1.208 175 P CA -0.436 62.665 63.100 0.002 0.000 0.777 175 P CB 0.518 32.217 31.700 -0.002 0.000 0.875 176 L N 3.670 124.896 121.223 0.005 0.000 2.012 176 L HA -0.190 4.154 4.340 0.007 0.000 0.210 176 L C 1.861 178.735 176.870 0.006 0.000 1.073 176 L CA 2.007 56.850 54.840 0.006 0.000 0.748 176 L CB -0.922 41.138 42.059 0.002 0.000 0.891 176 L HN 0.273 nan 8.230 nan 0.000 0.431 177 K N -1.050 119.352 120.400 0.004 0.000 2.286 177 K HA -0.230 4.095 4.320 0.007 0.000 0.203 177 K C 2.207 178.816 176.600 0.015 0.000 1.045 177 K CA 1.519 57.809 56.287 0.005 0.000 0.935 177 K CB -0.149 32.353 32.500 0.004 0.000 0.737 177 K HN 0.339 nan 8.250 nan 0.000 0.460 178 R N 0.180 120.690 120.500 0.016 0.000 2.123 178 R HA 0.078 4.422 4.340 0.007 0.000 0.209 178 R C 2.184 178.500 176.300 0.028 0.000 1.078 178 R CA 0.826 56.940 56.100 0.024 0.000 1.028 178 R CB -0.024 30.287 30.300 0.018 0.000 0.939 178 R HN 0.115 nan 8.270 nan 0.000 0.463 179 A N 1.062 123.895 122.820 0.022 0.000 1.940 179 A HA -0.199 4.125 4.320 0.007 0.000 0.219 179 A C 1.837 179.434 177.584 0.021 0.000 1.176 179 A CA 1.681 53.731 52.037 0.022 0.000 0.631 179 A CB -0.409 18.604 19.000 0.022 0.000 0.814 179 A HN 0.484 nan 8.150 nan 0.000 0.446 180 E N -0.525 119.687 120.200 0.019 0.000 2.107 180 E HA -0.024 4.330 4.350 0.007 0.000 0.191 180 E C 2.362 178.991 176.600 0.048 0.000 0.982 180 E CA 0.731 57.142 56.400 0.018 0.000 0.809 180 E CB -0.258 29.440 29.700 -0.003 0.000 0.756 180 E HN 0.619 nan 8.360 nan 0.000 0.459 181 A N 1.089 123.944 122.820 0.059 0.000 1.873 181 A HA -0.232 4.092 4.320 0.007 0.000 0.218 181 A C 2.092 179.749 177.584 0.121 0.000 1.193 181 A CA 1.313 53.413 52.037 0.105 0.000 0.629 181 A CB -0.772 18.280 19.000 0.087 0.000 0.826 181 A HN 0.152 nan 8.150 nan 0.000 0.447 182 L N -0.040 121.229 121.223 0.078 0.000 1.997 182 L HA -0.232 4.112 4.340 0.007 0.000 0.216 182 L C 2.497 179.428 176.870 0.103 0.000 1.074 182 L CA 1.959 56.843 54.840 0.074 0.000 0.763 182 L CB -0.612 41.469 42.059 0.037 0.000 0.890 182 L HN 0.463 nan 8.230 nan 0.000 0.434 183 I N -2.008 118.605 120.570 0.072 0.000 2.286 183 I HA -0.336 3.839 4.170 0.007 0.000 0.248 183 I C 2.520 178.698 176.117 0.102 0.000 1.115 183 I CA 1.230 62.566 61.300 0.060 0.000 1.392 183 I CB -0.595 37.418 38.000 0.020 0.000 1.065 183 I HN 0.390 nan 8.210 nan 0.000 0.418 184 H N 1.575 120.639 119.070 -0.009 0.000 2.267 184 H HA -0.215 4.347 4.556 0.010 0.000 0.297 184 H C 2.098 177.414 175.328 -0.020 0.000 1.080 184 H CA 2.055 58.067 56.048 -0.061 0.000 1.278 184 H CB -0.548 29.147 29.762 -0.112 0.000 1.365 184 H HN 0.217 nan 8.280 nan 0.000 0.489 185 L N 0.128 121.354 121.223 0.005 0.000 2.013 185 L HA -0.211 4.133 4.340 0.007 0.000 0.212 185 L C 2.519 179.488 176.870 0.164 0.000 1.073 185 L CA 2.109 57.006 54.840 0.095 0.000 0.753 185 L CB -0.863 41.302 42.059 0.176 0.000 0.890 185 L HN 0.405 nan 8.230 nan 0.000 0.432 186 A N -0.803 122.162 122.820 0.242 0.000 2.076 186 A HA -0.264 4.060 4.320 0.007 0.000 0.220 186 A C 1.965 179.525 177.584 -0.041 0.000 1.160 186 A CA 2.247 54.384 52.037 0.166 0.000 0.653 186 A CB -0.919 18.193 19.000 0.187 0.000 0.801 186 A HN 0.702 nan 8.150 nan 0.000 0.455 187 N N -0.593 118.091 118.700 -0.027 0.000 2.220 187 N HA 0.114 4.859 4.740 0.007 0.000 0.182 187 N C 1.988 177.451 175.510 -0.080 0.000 1.023 187 N CA 0.956 53.972 53.050 -0.055 0.000 0.856 187 N CB -0.240 38.237 38.487 -0.016 0.000 0.997 187 N HN 0.397 nan 8.380 nan 0.000 0.429 188 A N 1.157 123.895 122.820 -0.137 0.000 1.859 188 A HA -0.158 4.167 4.320 0.007 0.000 0.217 188 A C 2.284 179.875 177.584 0.011 0.000 1.198 188 A CA 2.090 54.081 52.037 -0.077 0.000 0.629 188 A CB -1.345 17.634 19.000 -0.035 0.000 0.830 188 A HN 0.360 nan 8.150 nan 0.000 0.446 189 A N -1.136 121.702 122.820 0.030 0.000 1.948 189 A HA -0.110 4.214 4.320 0.007 0.000 0.220 189 A C 2.086 179.635 177.584 -0.059 0.000 1.177 189 A CA 1.904 53.948 52.037 0.010 0.000 0.636 189 A CB -0.582 18.400 19.000 -0.031 0.000 0.815 189 A HN 0.530 nan 8.150 nan 0.000 0.449 190 L N 0.281 121.444 121.223 -0.100 0.000 2.141 190 L HA -0.083 4.261 4.340 0.007 0.000 0.209 190 L C 1.408 178.253 176.870 -0.043 0.000 1.094 190 L CA 2.143 56.928 54.840 -0.092 0.000 0.763 190 L CB -0.446 41.555 42.059 -0.097 0.000 0.908 190 L HN 0.712 nan 8.230 nan 0.000 0.437 191 E N -2.615 117.570 120.200 -0.025 0.000 3.269 191 E HA 0.413 4.767 4.350 0.007 0.000 0.221 191 E C 1.117 177.726 176.600 0.015 0.000 1.113 191 E CA 0.278 56.675 56.400 -0.006 0.000 1.385 191 E CB -0.325 29.371 29.700 -0.008 0.000 1.345 191 E HN 0.192 nan 8.360 nan 0.000 0.435 192 G N 1.443 110.257 108.800 0.024 0.000 2.300 192 G HA2 -0.458 3.507 3.960 0.007 0.000 0.267 192 G HA3 -0.458 3.507 3.960 0.007 0.000 0.267 192 G C 1.197 176.143 174.900 0.077 0.000 0.980 192 G CA 1.405 46.533 45.100 0.046 0.000 0.635 192 G HN 0.460 nan 8.290 nan 0.000 0.552 193 T N -0.543 114.060 114.554 0.082 0.000 2.929 193 T HA 0.079 4.434 4.350 0.007 0.000 0.271 193 T C 0.885 175.718 174.700 0.221 0.000 1.085 193 T CA 1.356 63.536 62.100 0.133 0.000 1.125 193 T CB 0.106 69.034 68.868 0.101 0.000 0.874 193 T HN 0.551 nan 8.240 nan 0.000 0.494 194 L N 2.497 123.844 121.223 0.208 0.000 2.298 194 L HA 0.464 4.808 4.340 0.007 0.000 0.284 194 L C -2.813 174.221 176.870 0.274 0.000 1.013 194 L CA -2.576 52.417 54.840 0.256 0.000 0.824 194 L CB 1.141 43.347 42.059 0.244 0.000 1.221 194 L HN -0.257 nan 8.230 nan 0.000 0.418 195 P HA 0.153 nan 4.420 nan 0.000 0.267 195 P C 0.284 177.857 177.300 0.455 0.000 1.209 195 P CA -0.134 63.136 63.100 0.284 0.000 0.763 195 P CB 0.616 32.396 31.700 0.134 0.000 0.816 196 M N 0.587 120.353 119.600 0.277 0.000 2.394 196 M HA 0.034 4.518 4.480 0.007 0.000 0.266 196 M C 1.081 177.527 176.300 0.243 0.000 1.098 196 M CA 1.037 56.513 55.300 0.293 0.000 1.149 196 M CB -0.979 31.730 32.600 0.182 0.000 1.369 196 M HN 0.319 nan 8.290 nan 0.000 0.450 197 T N -0.552 114.050 114.554 0.080 0.000 2.895 197 T HA 0.474 4.829 4.350 0.007 0.000 0.283 197 T C 0.069 174.592 174.700 -0.296 0.000 1.014 197 T CA -0.784 61.300 62.100 -0.028 0.000 1.037 197 T CB 1.605 70.450 68.868 -0.039 0.000 1.006 197 T HN 0.213 nan 8.240 nan 0.000 0.468 198 I N 5.727 126.104 120.570 -0.322 0.000 2.978 198 I HA 0.089 4.263 4.170 0.007 0.000 0.293 198 I C -1.539 174.251 176.117 -0.545 0.000 1.218 198 I CA -1.394 59.559 61.300 -0.577 0.000 1.393 198 I CB 0.469 38.333 38.000 -0.228 0.000 1.394 198 I HN 0.609 nan 8.210 nan 0.000 0.541 199 P HA 0.002 nan 4.420 nan 0.000 0.267 199 P C 0.553 177.658 177.300 -0.325 0.000 1.201 199 P CA 0.023 62.810 63.100 -0.522 0.000 0.775 199 P CB 0.590 31.891 31.700 -0.665 0.000 0.854 200 G N 0.762 109.435 108.800 -0.212 0.000 2.403 200 G HA2 -0.120 3.844 3.960 0.007 0.000 0.216 200 G HA3 -0.120 3.844 3.960 0.007 0.000 0.216 200 G C 0.261 175.085 174.900 -0.126 0.000 1.154 200 G CA 0.478 45.492 45.100 -0.144 0.000 0.784 200 G HN 0.554 nan 8.290 nan 0.000 0.538 201 D N 0.135 120.459 120.400 -0.126 0.000 2.460 201 D HA 0.378 5.022 4.640 0.007 0.000 0.232 201 D C 1.277 177.519 176.300 -0.096 0.000 1.079 201 D CA -0.496 53.450 54.000 -0.090 0.000 0.864 201 D CB 1.667 42.431 40.800 -0.059 0.000 1.048 201 D HN -0.071 nan 8.370 nan 0.000 0.523 202 V N 3.898 123.764 119.914 -0.080 0.000 2.379 202 V HA -0.131 3.994 4.120 0.007 0.000 0.245 202 V C 2.234 178.360 176.094 0.054 0.000 1.044 202 V CA 1.118 63.399 62.300 -0.032 0.000 1.036 202 V CB -0.201 31.623 31.823 0.003 0.000 0.664 202 V HN 0.517 nan 8.190 nan 0.000 0.453 203 E N 0.269 120.487 120.200 0.030 0.000 2.058 203 E HA -0.317 4.037 4.350 0.007 0.000 0.194 203 E C 2.181 178.809 176.600 0.047 0.000 0.997 203 E CA 1.889 58.315 56.400 0.043 0.000 0.801 203 E CB -0.318 29.395 29.700 0.022 0.000 0.746 203 E HN 0.671 nan 8.360 nan 0.000 0.450 204 Q N 1.026 120.840 119.800 0.024 0.000 2.050 204 Q HA -0.097 4.248 4.340 0.007 0.000 0.202 204 Q C 2.011 178.039 176.000 0.046 0.000 0.980 204 Q CA 2.148 57.966 55.803 0.025 0.000 0.840 204 Q CB -0.444 28.295 28.738 0.002 0.000 0.898 204 Q HN 0.217 nan 8.270 nan 0.000 0.424 205 A N -0.034 122.811 122.820 0.041 0.000 1.972 205 A HA -0.132 4.192 4.320 0.007 0.000 0.219 205 A C 2.072 179.782 177.584 0.209 0.000 1.169 205 A CA 1.645 53.735 52.037 0.089 0.000 0.635 205 A CB -0.508 18.459 19.000 -0.054 0.000 0.810 205 A HN 0.543 nan 8.150 nan 0.000 0.446 206 M N -1.620 118.101 119.600 0.202 0.000 2.288 206 M HA -0.059 4.426 4.480 0.007 0.000 0.266 206 M C 2.043 178.391 176.300 0.081 0.000 1.072 206 M CA 1.088 56.484 55.300 0.159 0.000 1.132 206 M CB -0.127 32.560 32.600 0.145 0.000 1.386 206 M HN 0.133 nan 8.290 nan 0.000 0.432 207 K N 0.594 121.040 120.400 0.078 0.000 2.020 207 K HA -0.118 4.206 4.320 0.007 0.000 0.212 207 K C 1.891 178.535 176.600 0.073 0.000 1.050 207 K CA 1.993 58.321 56.287 0.068 0.000 0.929 207 K CB -1.061 31.476 32.500 0.062 0.000 0.714 207 K HN 0.250 nan 8.250 nan 0.000 0.443 208 T N 1.408 116.009 114.554 0.079 0.000 2.720 208 T HA -0.110 4.244 4.350 0.007 0.000 0.268 208 T C 1.774 176.499 174.700 0.041 0.000 1.037 208 T CA 1.095 63.258 62.100 0.104 0.000 1.144 208 T CB -0.214 68.724 68.868 0.118 0.000 0.864 208 T HN 0.070 nan 8.240 nan 0.000 0.444 209 L N 0.842 121.990 121.223 -0.125 0.000 1.989 209 L HA -0.185 4.160 4.340 0.007 0.000 0.211 209 L C 2.745 179.500 176.870 -0.192 0.000 1.071 209 L CA 1.658 56.222 54.840 -0.460 0.000 0.749 209 L CB -0.593 41.271 42.059 -0.326 0.000 0.890 209 L HN 0.382 nan 8.230 nan 0.000 0.431 210 Q N -1.074 118.717 119.800 -0.015 0.000 2.508 210 Q HA -0.165 4.179 4.340 0.007 0.000 0.214 210 Q C 1.667 177.753 176.000 0.144 0.000 0.979 210 Q CA 1.606 57.448 55.803 0.066 0.000 0.911 210 Q CB -0.236 28.543 28.738 0.069 0.000 0.969 210 Q HN 0.607 nan 8.270 nan 0.000 0.504 211 T N -2.706 111.978 114.554 0.217 0.000 3.107 211 T HA 0.085 4.439 4.350 0.007 0.000 0.249 211 T C 0.181 175.116 174.700 0.391 0.000 1.096 211 T CA -0.339 61.917 62.100 0.260 0.000 1.012 211 T CB 0.006 69.015 68.868 0.235 0.000 0.977 211 T HN -0.096 nan 8.240 nan 0.000 0.527 212 F N 3.670 123.686 119.950 0.109 0.000 2.429 212 F HA 0.400 4.927 4.527 -0.000 0.000 0.348 212 F C -1.968 173.901 175.800 0.116 0.000 1.109 212 F CA -3.351 54.754 58.000 0.176 0.000 1.232 212 F CB 0.381 39.462 39.000 0.134 0.000 1.157 212 F HN -0.019 nan 8.300 nan 0.000 0.564 213 P HA 0.121 nan 4.420 nan 0.000 0.263 213 P C 0.717 178.100 177.300 0.138 0.000 1.195 213 P CA 0.968 64.127 63.100 0.100 0.000 0.762 213 P CB 0.676 32.359 31.700 -0.028 0.000 0.799 214 G N 3.551 112.411 108.800 0.100 0.000 2.320 214 G HA2 -0.258 3.706 3.960 0.007 0.000 0.242 214 G HA3 -0.258 3.706 3.960 0.007 0.000 0.242 214 G C 0.132 175.092 174.900 0.100 0.000 1.033 214 G CA -0.226 44.926 45.100 0.087 0.000 0.620 214 G HN 0.517 nan 8.290 nan 0.000 0.517 215 I N 2.417 123.067 120.570 0.134 0.000 2.312 215 I HA 0.562 4.736 4.170 0.007 0.000 0.291 215 I C 1.230 177.411 176.117 0.108 0.000 1.031 215 I CA 0.275 61.640 61.300 0.107 0.000 1.293 215 I CB 1.219 39.262 38.000 0.073 0.000 1.403 215 I HN 0.263 nan 8.210 nan 0.000 0.484 216 G N 4.851 113.719 108.800 0.113 0.000 3.008 216 G HA2 0.286 4.250 3.960 0.007 0.000 0.181 216 G HA3 0.286 4.250 3.960 0.007 0.000 0.181 216 G C 0.625 175.600 174.900 0.125 0.000 1.309 216 G CA -0.467 44.702 45.100 0.115 0.000 1.009 216 G HN 0.584 nan 8.290 nan 0.000 0.584 217 R N -1.587 118.996 120.500 0.139 0.000 2.090 217 R HA -0.017 4.327 4.340 0.007 0.000 0.228 217 R C 2.070 178.470 176.300 0.166 0.000 1.110 217 R CA 1.137 57.315 56.100 0.130 0.000 0.973 217 R CB -0.221 30.152 30.300 0.121 0.000 0.869 217 R HN 0.614 nan 8.270 nan 0.000 0.440 218 W N 1.077 122.406 121.300 0.050 0.000 2.418 218 W HA -0.104 4.560 4.660 0.007 0.000 0.319 218 W C 2.007 178.583 176.519 0.095 0.000 1.183 218 W CA 2.126 59.510 57.345 0.064 0.000 1.327 218 W CB -0.533 28.950 29.460 0.038 0.000 1.163 218 W HN -0.050 nan 8.180 nan 0.000 0.479 219 T N 0.774 115.650 114.554 0.535 0.000 2.760 219 T HA -0.290 4.064 4.350 0.007 0.000 0.269 219 T C 1.697 176.480 174.700 0.139 0.000 1.047 219 T CA 1.845 64.168 62.100 0.372 0.000 1.139 219 T CB -0.834 68.195 68.868 0.269 0.000 0.855 219 T HN 0.310 nan 8.240 nan 0.000 0.471 220 A N 1.484 124.350 122.820 0.077 0.000 1.930 220 A HA -0.009 4.315 4.320 0.007 0.000 0.215 220 A C 2.176 179.760 177.584 0.000 0.000 1.176 220 A CA 1.368 53.412 52.037 0.012 0.000 0.632 220 A CB -0.587 18.418 19.000 0.008 0.000 0.819 220 A HN 0.582 nan 8.150 nan 0.000 0.445 221 N N -1.889 116.783 118.700 -0.047 0.000 2.135 221 N HA -0.144 4.600 4.740 0.007 0.000 0.186 221 N C 1.660 177.063 175.510 -0.178 0.000 1.027 221 N CA 1.396 54.380 53.050 -0.110 0.000 0.849 221 N CB -0.279 38.116 38.487 -0.154 0.000 1.002 221 N HN 0.559 nan 8.380 nan 0.000 0.425 222 Y N 0.352 120.396 120.300 -0.426 0.000 2.497 222 Y HA -0.114 4.441 4.550 0.007 0.000 0.292 222 Y C 1.734 177.506 175.900 -0.213 0.000 1.137 222 Y CA 0.868 58.714 58.100 -0.423 0.000 1.285 222 Y CB -0.137 37.853 38.460 -0.783 0.000 0.991 222 Y HN 0.084 nan 8.280 nan 0.000 0.556 223 F N -0.092 119.676 119.950 -0.304 0.000 2.270 223 F HA 0.091 4.620 4.527 0.003 0.000 0.295 223 F C 2.231 177.701 175.800 -0.550 0.000 1.087 223 F CA 1.085 58.836 58.000 -0.414 0.000 1.365 223 F CB -0.738 38.034 39.000 -0.379 0.000 1.056 223 F HN -0.034 nan 8.300 nan 0.000 0.506 224 A N 1.039 123.529 122.820 -0.549 0.000 1.908 224 A HA -0.185 4.139 4.320 0.007 0.000 0.218 224 A C 2.296 179.661 177.584 -0.365 0.000 1.181 224 A CA 1.909 53.675 52.037 -0.451 0.000 0.627 224 A CB -1.289 17.712 19.000 0.002 0.000 0.818 224 A HN 0.578 nan 8.150 nan 0.000 0.445 225 L N -1.216 119.780 121.223 -0.379 0.000 2.017 225 L HA -0.153 4.191 4.340 0.007 0.000 0.208 225 L C 2.709 179.315 176.870 -0.441 0.000 1.073 225 L CA 1.451 56.070 54.840 -0.368 0.000 0.745 225 L CB -0.161 41.667 42.059 -0.384 0.000 0.894 225 L HN 0.280 nan 8.230 nan 0.000 0.432 226 R N -1.026 119.121 120.500 -0.590 0.000 2.156 226 R HA 0.098 4.442 4.340 0.007 0.000 0.207 226 R C 2.025 178.026 176.300 -0.499 0.000 1.040 226 R CA 0.974 56.765 56.100 -0.515 0.000 1.013 226 R CB -0.488 29.470 30.300 -0.571 0.000 0.931 226 R HN 0.457 nan 8.270 nan 0.000 0.465 227 G N -0.415 107.904 108.800 -0.802 0.000 2.426 227 G HA2 -0.151 3.813 3.960 0.007 0.000 0.214 227 G HA3 -0.151 3.813 3.960 0.007 0.000 0.214 227 G C 0.774 175.300 174.900 -0.624 0.000 1.156 227 G CA 0.007 44.523 45.100 -0.974 0.000 0.802 227 G HN 0.231 nan 8.290 nan 0.000 0.534 228 W N -0.268 120.685 121.300 -0.578 0.000 3.107 228 W HA 0.323 4.983 4.660 0.000 0.000 0.293 228 W C 0.752 177.119 176.519 -0.253 0.000 1.239 228 W CA -0.344 56.797 57.345 -0.340 0.000 1.653 228 W CB -0.115 29.171 29.460 -0.290 0.000 1.068 228 W HN 0.252 nan 8.180 nan 0.000 0.615 229 Q N -0.707 119.031 119.800 -0.103 0.000 2.468 229 Q HA -0.161 4.183 4.340 0.007 0.000 0.289 229 Q C 0.166 176.126 176.000 -0.066 0.000 1.299 229 Q CA 0.919 56.648 55.803 -0.123 0.000 0.838 229 Q CB -2.055 26.628 28.738 -0.092 0.000 1.195 229 Q HN 0.138 nan 8.270 nan 0.000 0.456 230 A N 0.269 123.063 122.820 -0.043 0.000 2.451 230 A HA 0.332 4.656 4.320 0.007 0.000 0.266 230 A C 0.782 178.318 177.584 -0.080 0.000 1.119 230 A CA 0.017 52.040 52.037 -0.023 0.000 0.786 230 A CB 0.493 19.511 19.000 0.030 0.000 1.061 230 A HN 0.291 nan 8.150 nan 0.000 0.503 231 K N 0.840 121.216 120.400 -0.039 0.000 2.393 231 K HA 0.065 4.389 4.320 0.007 0.000 0.193 231 K C 0.133 176.752 176.600 0.032 0.000 1.026 231 K CA 0.592 56.871 56.287 -0.014 0.000 1.064 231 K CB 0.435 33.093 32.500 0.264 0.000 0.833 231 K HN 0.660 nan 8.250 nan 0.000 0.521 232 D N 0.653 121.036 120.400 -0.028 0.000 2.894 232 D HA 0.094 4.738 4.640 0.007 0.000 0.273 232 D C -1.242 175.065 176.300 0.011 0.000 1.328 232 D CA -0.141 53.842 54.000 -0.029 0.000 0.845 232 D CB 0.269 40.996 40.800 -0.122 0.000 1.072 232 D HN -0.260 nan 8.370 nan 0.000 0.484 233 V N 1.532 121.457 119.914 0.018 0.000 2.513 233 V HA 0.536 4.660 4.120 0.007 0.000 0.299 233 V C -0.596 175.560 176.094 0.104 0.000 1.035 233 V CA -0.867 61.452 62.300 0.032 0.000 0.889 233 V CB 1.719 33.520 31.823 -0.037 0.000 0.988 233 V HN 0.084 nan 8.190 nan 0.000 0.440 234 F N 4.779 124.700 119.950 -0.049 0.000 2.576 234 F HA 0.764 5.295 4.527 0.007 0.000 0.313 234 F C -1.186 174.593 175.800 -0.035 0.000 1.078 234 F CA -0.893 57.081 58.000 -0.042 0.000 0.921 234 F CB 2.013 41.031 39.000 0.030 0.000 1.232 234 F HN 0.242 nan 8.300 nan 0.000 0.459 235 L N 7.258 128.016 121.223 -0.776 0.000 2.384 235 L HA 0.426 4.770 4.340 0.007 0.000 0.261 235 L C -1.933 174.741 176.870 -0.327 0.000 1.024 235 L CA -1.294 53.309 54.840 -0.395 0.000 0.899 235 L CB 1.062 42.925 42.059 -0.325 0.000 1.243 235 L HN 0.373 nan 8.230 nan 0.000 0.449 236 P HA -0.054 nan 4.420 nan 0.000 0.229 236 P C 0.217 177.582 177.300 0.108 0.000 1.160 236 P CA 0.908 64.074 63.100 0.110 0.000 0.777 236 P CB 0.611 32.414 31.700 0.170 0.000 0.814 237 D N -0.453 120.032 120.400 0.141 0.000 2.350 237 D HA -0.025 4.619 4.640 0.007 0.000 0.213 237 D C 0.652 177.095 176.300 0.239 0.000 1.031 237 D CA 0.234 54.340 54.000 0.178 0.000 0.861 237 D CB 0.007 40.923 40.800 0.194 0.000 0.926 237 D HN 0.247 nan 8.370 nan 0.000 0.520 238 D N 1.404 122.006 120.400 0.336 0.000 2.488 238 D HA -0.088 4.557 4.640 0.007 0.000 0.238 238 D C 1.825 178.266 176.300 0.235 0.000 1.138 238 D CA -0.147 54.120 54.000 0.446 0.000 0.873 238 D CB 1.433 42.614 40.800 0.636 0.000 1.183 238 D HN 0.148 nan 8.370 nan 0.000 0.458 239 C N 3.418 122.776 119.300 0.097 0.000 2.413 239 C HA -0.148 4.317 4.460 0.007 0.000 0.276 239 C C 2.614 177.657 174.990 0.089 0.000 1.248 239 C CA -0.010 59.029 59.018 0.036 0.000 1.742 239 C CB -1.364 26.332 27.740 -0.072 0.000 2.017 239 C HN 0.690 nan 8.230 nan 0.000 0.481 240 L N 0.366 121.656 121.223 0.112 0.000 2.291 240 L HA 0.159 4.504 4.340 0.007 0.000 0.214 240 L C 2.475 179.507 176.870 0.270 0.000 1.120 240 L CA 1.360 56.279 54.840 0.131 0.000 0.799 240 L CB -0.424 41.647 42.059 0.020 0.000 0.925 240 L HN 0.381 nan 8.230 nan 0.000 0.446 241 I N -1.394 119.384 120.570 0.346 0.000 2.400 241 I HA -0.204 3.970 4.170 0.007 0.000 0.248 241 I C 2.196 178.575 176.117 0.436 0.000 1.109 241 I CA 0.640 62.191 61.300 0.417 0.000 1.425 241 I CB -0.188 38.027 38.000 0.359 0.000 1.094 241 I HN 0.149 nan 8.210 nan 0.000 0.425 242 K N 0.712 121.289 120.400 0.294 0.000 2.103 242 K HA -0.241 4.084 4.320 0.007 0.000 0.207 242 K C 2.093 178.836 176.600 0.240 0.000 1.048 242 K CA 1.466 57.903 56.287 0.249 0.000 0.930 242 K CB -0.155 32.436 32.500 0.151 0.000 0.716 242 K HN 0.394 nan 8.250 nan 0.000 0.444 243 Q N 0.142 120.056 119.800 0.190 0.000 2.096 243 Q HA -0.149 4.196 4.340 0.007 0.000 0.204 243 Q C 1.888 177.975 176.000 0.145 0.000 0.982 243 Q CA 1.235 57.121 55.803 0.138 0.000 0.850 243 Q CB -0.056 28.742 28.738 0.100 0.000 0.901 243 Q HN 0.181 nan 8.270 nan 0.000 0.422 244 R N -0.523 120.094 120.500 0.195 0.000 2.319 244 R HA 0.049 4.393 4.340 0.007 0.000 0.204 244 R C -0.603 175.649 176.300 -0.081 0.000 0.954 244 R CA 0.003 56.166 56.100 0.105 0.000 1.066 244 R CB 0.329 30.745 30.300 0.193 0.000 0.991 244 R HN 0.013 nan 8.270 nan 0.000 0.486 245 F N 1.818 121.832 119.950 0.107 0.000 2.451 245 F HA 0.318 4.850 4.527 0.007 0.000 0.367 245 F C -1.886 173.933 175.800 0.031 0.000 1.100 245 F CA -2.841 55.191 58.000 0.052 0.000 1.171 245 F CB 1.497 40.534 39.000 0.061 0.000 1.405 245 F HN -0.125 nan 8.300 nan 0.000 0.482 246 P HA -0.036 nan 4.420 nan 0.000 0.242 246 P C 0.575 177.934 177.300 0.098 0.000 1.116 246 P CA 0.811 63.954 63.100 0.073 0.000 0.954 246 P CB -0.023 31.689 31.700 0.020 0.000 0.908 247 G N 3.100 111.959 108.800 0.098 0.000 2.331 247 G HA2 -0.214 3.750 3.960 0.007 0.000 0.254 247 G HA3 -0.214 3.750 3.960 0.007 0.000 0.254 247 G C -0.436 174.522 174.900 0.096 0.000 0.879 247 G CA -0.115 45.035 45.100 0.083 0.000 1.287 247 G HN 0.590 nan 8.290 nan 0.000 0.383 248 M N 1.394 121.059 119.600 0.108 0.000 2.371 248 M HA 0.488 4.972 4.480 0.007 0.000 0.287 248 M C 0.489 176.814 176.300 0.042 0.000 1.149 248 M CA -0.530 54.819 55.300 0.082 0.000 0.929 248 M CB 2.066 34.735 32.600 0.115 0.000 1.683 248 M HN 0.655 nan 8.290 nan 0.000 0.470 249 T N 0.515 115.081 114.554 0.021 0.000 2.897 249 T HA 0.438 4.793 4.350 0.007 0.000 0.294 249 T C -2.343 172.358 174.700 0.002 0.000 1.004 249 T CA -1.584 60.527 62.100 0.019 0.000 1.106 249 T CB 0.652 69.533 68.868 0.022 0.000 0.949 249 T HN 0.422 nan 8.240 nan 0.000 0.520 250 P HA 0.077 nan 4.420 nan 0.000 0.281 250 P C 0.437 177.755 177.300 0.031 0.000 1.349 250 P CA 0.589 63.708 63.100 0.032 0.000 0.742 250 P CB -0.495 31.236 31.700 0.052 0.000 1.202 251 A N -2.033 120.794 122.820 0.013 0.000 2.010 251 A HA 0.057 4.382 4.320 0.007 0.000 0.193 251 A C 1.946 179.530 177.584 -0.000 0.000 1.659 251 A CA 0.071 52.117 52.037 0.015 0.000 1.175 251 A CB -0.196 18.814 19.000 0.018 0.000 1.301 251 A HN 0.007 nan 8.150 nan 0.000 0.448 252 Q N 0.397 120.191 119.800 -0.010 0.000 2.119 252 Q HA -0.135 4.209 4.340 0.007 0.000 0.201 252 Q C 2.026 178.004 176.000 -0.038 0.000 0.972 252 Q CA 1.796 57.593 55.803 -0.010 0.000 0.847 252 Q CB -0.286 28.453 28.738 0.002 0.000 0.903 252 Q HN 0.819 nan 8.270 nan 0.000 0.433 253 I N -0.846 119.647 120.570 -0.129 0.000 2.439 253 I HA -0.153 4.021 4.170 0.007 0.000 0.251 253 I C 1.572 177.644 176.117 -0.075 0.000 1.139 253 I CA 1.410 62.564 61.300 -0.243 0.000 1.438 253 I CB -0.988 36.677 38.000 -0.559 0.000 1.085 253 I HN 0.094 nan 8.210 nan 0.000 0.427 254 R N 1.029 121.524 120.500 -0.009 0.000 2.170 254 R HA -0.085 4.259 4.340 0.007 0.000 0.242 254 R C 2.217 178.497 176.300 -0.034 0.000 1.145 254 R CA 1.061 57.173 56.100 0.020 0.000 0.984 254 R CB -0.443 29.881 30.300 0.041 0.000 0.869 254 R HN 0.499 nan 8.270 nan 0.000 0.455 255 R N -0.828 119.650 120.500 -0.036 0.000 2.223 255 R HA -0.011 4.334 4.340 0.007 0.000 0.198 255 R C 1.694 177.933 176.300 -0.102 0.000 0.984 255 R CA 0.459 56.522 56.100 -0.061 0.000 1.018 255 R CB 0.016 30.293 30.300 -0.038 0.000 0.945 255 R HN 0.257 nan 8.270 nan 0.000 0.479 256 Y N 0.827 121.002 120.300 -0.209 0.000 2.184 256 Y HA -0.062 4.492 4.550 0.007 0.000 0.290 256 Y C 2.082 177.678 175.900 -0.506 0.000 1.129 256 Y CA 1.446 59.383 58.100 -0.272 0.000 1.144 256 Y CB 0.067 38.447 38.460 -0.133 0.000 0.995 256 Y HN -0.005 nan 8.280 nan 0.000 0.513 257 A N -0.391 122.285 122.820 -0.240 0.000 2.239 257 A HA -0.078 4.246 4.320 0.007 0.000 0.209 257 A C 1.812 179.207 177.584 -0.315 0.000 1.171 257 A CA 1.092 52.875 52.037 -0.424 0.000 0.768 257 A CB -0.682 17.719 19.000 -0.999 0.000 0.790 257 A HN 0.627 nan 8.150 nan 0.000 0.478 258 E N 0.177 120.202 120.200 -0.293 0.000 2.208 258 E HA -0.158 4.197 4.350 0.007 0.000 0.193 258 E C 2.120 178.571 176.600 -0.249 0.000 0.988 258 E CA 0.873 57.150 56.400 -0.205 0.000 0.828 258 E CB -0.060 29.538 29.700 -0.170 0.000 0.763 258 E HN 0.771 nan 8.360 nan 0.000 0.478 259 R N -0.009 120.216 120.500 -0.460 0.000 2.328 259 R HA -0.106 4.238 4.340 0.007 0.000 0.207 259 R C 0.514 176.601 176.300 -0.355 0.000 1.056 259 R CA 0.763 56.561 56.100 -0.504 0.000 1.016 259 R CB -0.040 29.781 30.300 -0.798 0.000 0.872 259 R HN 0.210 nan 8.270 nan 0.000 0.471 260 W N 1.868 123.117 121.300 -0.086 0.000 2.991 260 W HA 0.374 5.038 4.660 0.006 0.000 0.391 260 W C -0.297 176.207 176.519 -0.025 0.000 1.054 260 W CA -1.220 56.103 57.345 -0.037 0.000 1.856 260 W CB 0.086 29.518 29.460 -0.046 0.000 1.132 260 W HN -0.077 nan 8.180 nan 0.000 0.601 261 K N 1.694 122.142 120.400 0.080 0.000 2.469 261 K HA -0.005 4.319 4.320 0.007 0.000 0.274 261 K C -1.684 174.845 176.600 -0.118 0.000 0.983 261 K CA -0.388 55.873 56.287 -0.044 0.000 0.974 261 K CB 0.630 33.077 32.500 -0.089 0.000 0.913 261 K HN -0.251 nan 8.250 nan 0.000 0.493 262 P HA 0.151 nan 4.420 nan 0.000 0.240 262 P C -1.132 175.744 177.300 -0.707 0.000 1.854 262 P CA -0.144 62.609 63.100 -0.578 0.000 1.081 262 P CB -0.149 31.109 31.700 -0.737 0.000 1.646 263 W N -0.455 120.900 121.300 0.091 0.000 1.894 263 W HA 0.379 5.043 4.660 0.007 0.000 0.342 263 W C 1.388 177.982 176.519 0.124 0.000 0.861 263 W CA -0.548 56.882 57.345 0.142 0.000 2.584 263 W CB 0.379 29.899 29.460 0.100 0.000 1.373 263 W HN -0.095 nan 8.180 nan 0.000 0.599 264 R N -0.053 120.586 120.500 0.231 0.000 2.148 264 R HA -0.097 4.248 4.340 0.007 0.000 0.227 264 R C 1.954 178.374 176.300 0.199 0.000 1.103 264 R CA 1.568 57.801 56.100 0.221 0.000 0.983 264 R CB -0.069 30.346 30.300 0.192 0.000 0.874 264 R HN 0.073 nan 8.270 nan 0.000 0.451 265 S N 0.056 115.805 115.700 0.081 0.000 2.356 265 S HA -0.146 4.329 4.470 0.007 0.000 0.223 265 S C 1.518 176.025 174.600 -0.154 0.000 1.032 265 S CA 1.211 59.349 58.200 -0.104 0.000 1.005 265 S CB -0.298 62.754 63.200 -0.248 0.000 0.867 265 S HN 0.330 nan 8.310 nan 0.000 0.449 266 Y N 1.776 122.067 120.300 -0.014 0.000 2.293 266 Y HA -0.017 4.537 4.550 0.008 0.000 0.291 266 Y C 2.614 178.450 175.900 -0.108 0.000 1.137 266 Y CA 0.501 58.561 58.100 -0.066 0.000 1.202 266 Y CB -0.776 37.637 38.460 -0.078 0.000 0.990 266 Y HN 0.264 nan 8.280 nan 0.000 0.537 267 A N 0.021 122.818 122.820 -0.038 0.000 1.877 267 A HA -0.184 4.140 4.320 0.007 0.000 0.216 267 A C 2.217 179.630 177.584 -0.285 0.000 1.186 267 A CA 1.595 53.402 52.037 -0.383 0.000 0.620 267 A CB -1.170 17.510 19.000 -0.534 0.000 0.822 267 A HN 0.460 nan 8.150 nan 0.000 0.443 268 L N -0.188 120.992 121.223 -0.071 0.000 2.013 268 L HA -0.203 4.141 4.340 0.007 0.000 0.212 268 L C 2.301 178.822 176.870 -0.581 0.000 1.073 268 L CA 2.013 56.670 54.840 -0.306 0.000 0.753 268 L CB -0.371 41.384 42.059 -0.507 0.000 0.890 268 L HN 0.411 nan 8.230 nan 0.000 0.432 269 L N -1.364 119.637 121.223 -0.370 0.000 2.056 269 L HA -0.231 4.113 4.340 0.007 0.000 0.207 269 L C 2.519 179.359 176.870 -0.051 0.000 1.078 269 L CA 1.383 56.142 54.840 -0.135 0.000 0.749 269 L CB -0.785 41.211 42.059 -0.106 0.000 0.901 269 L HN 0.356 nan 8.230 nan 0.000 0.433 270 H N -0.464 118.456 119.070 -0.249 0.000 2.421 270 H HA -0.116 4.445 4.556 0.007 0.000 0.298 270 H C 2.213 177.361 175.328 -0.301 0.000 1.087 270 H CA 1.575 57.445 56.048 -0.297 0.000 1.330 270 H CB -0.015 29.484 29.762 -0.439 0.000 1.388 270 H HN 0.245 nan 8.280 nan 0.000 0.526 271 I N -1.049 119.353 120.570 -0.280 0.000 2.163 271 I HA -0.279 3.895 4.170 0.007 0.000 0.240 271 I C 1.817 177.970 176.117 0.060 0.000 1.081 271 I CA 0.670 61.818 61.300 -0.255 0.000 1.353 271 I CB -0.309 37.541 38.000 -0.249 0.000 1.054 271 I HN 0.349 nan 8.210 nan 0.000 0.407 272 W N 1.063 122.315 121.300 -0.081 0.000 2.317 272 W HA -0.231 4.432 4.660 0.006 0.000 0.318 272 W C 2.422 178.767 176.519 -0.290 0.000 1.227 272 W CA 1.225 58.437 57.345 -0.223 0.000 1.269 272 W CB -1.412 27.811 29.460 -0.395 0.000 1.155 272 W HN 0.209 nan 8.180 nan 0.000 0.484 273 Y N -1.164 119.292 120.300 0.261 0.000 2.457 273 Y HA 0.136 4.690 4.550 0.007 0.000 0.263 273 Y C 0.771 176.702 175.900 0.052 0.000 1.164 273 Y CA 0.551 58.751 58.100 0.167 0.000 1.274 273 Y CB -0.341 38.196 38.460 0.128 0.000 1.097 273 Y HN -0.373 nan 8.280 nan 0.000 0.523 274 T N 1.530 116.167 114.554 0.138 0.000 2.910 274 T HA 0.086 4.440 4.350 0.007 0.000 0.323 274 T C 0.876 175.690 174.700 0.190 0.000 1.091 274 T CA -0.377 61.803 62.100 0.133 0.000 0.960 274 T CB 0.824 69.754 68.868 0.104 0.000 1.024 274 T HN 0.177 nan 8.240 nan 0.000 0.509 275 E N 2.924 123.221 120.200 0.162 0.000 2.051 275 E HA -0.077 4.278 4.350 0.007 0.000 0.192 275 E C 2.410 179.101 176.600 0.153 0.000 0.991 275 E CA 1.068 57.555 56.400 0.145 0.000 0.799 275 E CB -0.442 29.325 29.700 0.112 0.000 0.748 275 E HN 0.769 nan 8.360 nan 0.000 0.449 276 G N 0.153 109.042 108.800 0.149 0.000 2.535 276 G HA2 -0.198 3.766 3.960 0.007 0.000 0.218 276 G HA3 -0.198 3.766 3.960 0.007 0.000 0.218 276 G C 0.301 175.284 174.900 0.139 0.000 1.122 276 G CA -0.155 45.017 45.100 0.119 0.000 0.769 276 G HN 0.168 nan 8.290 nan 0.000 0.549 277 W N 1.258 122.571 121.300 0.022 0.000 2.218 277 W HA 0.535 5.199 4.660 0.008 0.000 0.326 277 W C 0.109 176.619 176.519 -0.015 0.000 1.276 277 W CA -0.332 57.022 57.345 0.014 0.000 1.210 277 W CB 0.598 30.073 29.460 0.024 0.000 1.143 277 W HN -0.002 nan 8.180 nan 0.000 0.563 278 Q N 6.734 125.943 119.800 -0.985 0.000 2.379 278 Q HA 0.304 4.648 4.340 0.007 0.000 0.278 278 Q C -2.200 172.785 176.000 -1.691 0.000 1.068 278 Q CA -2.182 52.987 55.803 -1.057 0.000 0.816 278 Q CB 2.459 30.897 28.738 -0.500 0.000 1.387 278 Q HN 0.235 nan 8.270 nan 0.000 0.413 279 P HA -0.080 nan 4.420 nan 0.000 0.267 279 P C -0.966 176.145 177.300 -0.315 0.000 1.201 279 P CA 0.239 62.881 63.100 -0.764 0.000 0.775 279 P CB 0.459 31.766 31.700 -0.656 0.000 0.854 280 D N 1.176 121.621 120.400 0.075 0.000 2.455 280 D HA 0.029 4.673 4.640 0.007 0.000 0.234 280 D C 1.006 177.389 176.300 0.138 0.000 1.224 280 D CA 0.089 54.142 54.000 0.088 0.000 0.999 280 D CB -0.147 40.738 40.800 0.142 0.000 1.072 280 D HN 0.359 nan 8.370 nan 0.000 0.514 281 E N 0.000 120.221 120.200 0.035 0.000 2.725 281 E HA 0.000 4.354 4.350 0.007 0.000 0.291 281 E CA 0.000 56.435 56.400 0.059 0.000 0.976 281 E CB 0.000 29.701 29.700 0.001 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440