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 2p8j_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTIIRQPQLY RFLKYCNESN LDKTVLDCGA GGDLPPLSIF VEDGYKTYGI DATA SEQUENCE EISDLQLKKA ENFSRENNFK LNISKGDIRK LPFKDESXSF VYSYGTIFHX DATA SEQUENCE RKNDVKEAID EIKRVLKPGG LACINFLTTK DERYNKGEKI GEGEFLQLEX DATA SEQUENCE GEKVIHSYVS LEEADKYFKD XKVLFKEDRV VERINDGLKI KQGYVDYIAE DATA SEQUENCE KFSKSIL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.670 176.600 0.117 0.000 0.988 2 K CA 0.000 56.347 56.287 0.100 0.000 0.838 2 K CB 0.000 32.561 32.500 0.102 0.000 1.064 3 T N 4.739 119.392 114.554 0.166 0.000 2.884 3 T HA 0.384 4.734 4.350 0.000 0.000 0.298 3 T C 0.715 175.515 174.700 0.168 0.000 0.998 3 T CA -0.452 61.746 62.100 0.162 0.000 1.124 3 T CB 0.106 69.100 68.868 0.209 0.000 0.931 3 T HN 0.472 nan 8.240 nan 0.000 0.531 4 I N 4.470 125.116 120.570 0.127 0.000 2.529 4 I HA 0.190 4.360 4.170 0.000 0.000 0.284 4 I C 1.065 177.263 176.117 0.135 0.000 1.082 4 I CA -0.976 60.413 61.300 0.148 0.000 1.406 4 I CB -0.042 38.013 38.000 0.093 0.000 1.405 4 I HN 0.644 nan 8.210 nan 0.000 0.548 5 I N 3.910 124.566 120.570 0.143 0.000 2.938 5 I HA 0.177 4.348 4.170 0.000 0.000 0.285 5 I C 1.254 177.398 176.117 0.046 0.000 1.182 5 I CA -0.280 61.039 61.300 0.031 0.000 1.388 5 I CB 0.445 38.378 38.000 -0.111 0.000 1.390 5 I HN 0.520 nan 8.210 nan 0.000 0.600 6 R N 1.401 121.905 120.500 0.006 0.000 2.148 6 R HA -0.030 4.311 4.340 0.000 0.000 0.223 6 R C 0.119 176.429 176.300 0.017 0.000 1.088 6 R CA 1.039 57.154 56.100 0.025 0.000 0.985 6 R CB -0.157 30.160 30.300 0.029 0.000 0.880 6 R HN 0.693 nan 8.270 nan 0.000 0.451 7 Q N 0.443 120.216 119.800 -0.044 0.000 2.563 7 Q HA 0.147 4.487 4.340 0.000 0.000 0.232 7 Q C -1.929 173.971 176.000 -0.167 0.000 1.106 7 Q CA -1.589 54.144 55.803 -0.116 0.000 0.913 7 Q CB 1.368 29.953 28.738 -0.254 0.000 1.175 7 Q HN 0.007 nan 8.270 nan 0.000 0.540 8 P HA -0.230 nan 4.420 nan 0.000 0.220 8 P C 0.974 178.265 177.300 -0.015 0.000 1.148 8 P CA 0.940 64.094 63.100 0.089 0.000 0.803 8 P CB 0.595 32.334 31.700 0.066 0.000 0.782 9 Q N 0.096 119.798 119.800 -0.164 0.000 2.297 9 Q HA -0.092 4.248 4.340 0.000 0.000 0.208 9 Q C 2.131 177.939 176.000 -0.319 0.000 0.981 9 Q CA 1.116 56.788 55.803 -0.218 0.000 0.876 9 Q CB -1.068 27.549 28.738 -0.202 0.000 0.921 9 Q HN 0.245 nan 8.270 nan 0.000 0.446 10 L N -1.129 119.807 121.223 -0.479 0.000 2.291 10 L HA -0.132 4.208 4.340 0.000 0.000 0.214 10 L C 1.461 178.093 176.870 -0.397 0.000 1.120 10 L CA 0.624 55.184 54.840 -0.468 0.000 0.799 10 L CB -0.343 41.336 42.059 -0.633 0.000 0.925 10 L HN 0.297 nan 8.230 nan 0.000 0.446 11 Y N -0.259 119.876 120.300 -0.275 0.000 2.242 11 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 11 Y C 2.844 178.613 175.900 -0.218 0.000 1.137 11 Y CA 1.204 59.145 58.100 -0.266 0.000 1.181 11 Y CB -0.350 37.985 38.460 -0.209 0.000 0.989 11 Y HN 0.060 nan 8.280 nan 0.000 0.527 12 R N -0.509 119.974 120.500 -0.028 0.000 2.073 12 R HA -0.203 4.137 4.340 0.000 0.000 0.234 12 R C 2.167 178.503 176.300 0.061 0.000 1.134 12 R CA 1.620 57.693 56.100 -0.044 0.000 0.952 12 R CB -0.666 29.538 30.300 -0.161 0.000 0.850 12 R HN 0.309 nan 8.270 nan 0.000 0.433 13 F N 1.503 121.354 119.950 -0.165 0.000 2.095 13 F HA -0.227 4.300 4.527 0.000 0.000 0.298 13 F C 1.949 177.694 175.800 -0.092 0.000 1.104 13 F CA 1.382 59.313 58.000 -0.116 0.000 1.232 13 F CB -0.680 38.218 39.000 -0.169 0.000 0.987 13 F HN 0.096 nan 8.300 nan 0.000 0.475 14 L N 0.876 121.911 121.223 -0.314 0.000 2.042 14 L HA -0.219 4.121 4.340 0.000 0.000 0.210 14 L C 2.409 179.053 176.870 -0.377 0.000 1.076 14 L CA 2.178 56.666 54.840 -0.586 0.000 0.749 14 L CB -1.075 40.458 42.059 -0.877 0.000 0.893 14 L HN 0.194 nan 8.230 nan 0.000 0.432 15 K N -1.923 118.335 120.400 -0.237 0.000 2.097 15 K HA -0.220 4.100 4.320 0.000 0.000 0.206 15 K C 2.141 178.610 176.600 -0.218 0.000 1.049 15 K CA 1.743 57.910 56.287 -0.199 0.000 0.933 15 K CB -0.368 32.023 32.500 -0.182 0.000 0.717 15 K HN 0.369 nan 8.250 nan 0.000 0.442 16 Y N 0.305 120.455 120.300 -0.249 0.000 2.165 16 Y HA -0.328 4.222 4.550 0.000 0.000 0.286 16 Y C 2.570 178.271 175.900 -0.332 0.000 1.155 16 Y CA 1.319 59.287 58.100 -0.220 0.000 1.164 16 Y CB -0.326 38.046 38.460 -0.148 0.000 0.978 16 Y HN 0.193 nan 8.280 nan 0.000 0.513 17 C N -0.165 118.849 119.300 -0.477 0.000 2.440 17 C HA -0.154 4.306 4.460 0.000 0.000 0.278 17 C C 2.417 177.195 174.990 -0.353 0.000 1.295 17 C CA 0.887 59.364 59.018 -0.903 0.000 1.738 17 C CB -1.095 25.819 27.740 -1.376 0.000 1.987 17 C HN 0.567 nan 8.230 nan 0.000 0.492 18 N N 1.021 119.623 118.700 -0.163 0.000 2.223 18 N HA -0.115 4.625 4.740 0.000 0.000 0.185 18 N C 1.578 177.062 175.510 -0.043 0.000 1.016 18 N CA 1.199 54.223 53.050 -0.044 0.000 0.863 18 N CB -0.416 38.038 38.487 -0.055 0.000 0.983 18 N HN 0.638 nan 8.380 nan 0.000 0.429 19 E N -0.012 120.145 120.200 -0.072 0.000 2.285 19 E HA 0.024 4.374 4.350 0.000 0.000 0.194 19 E C 0.471 177.085 176.600 0.024 0.000 0.997 19 E CA -0.028 56.346 56.400 -0.044 0.000 0.845 19 E CB 0.143 29.784 29.700 -0.099 0.000 0.782 19 E HN 0.086 nan 8.360 nan 0.000 0.491 20 S N 0.326 116.073 115.700 0.078 0.000 2.579 20 S HA 0.016 4.486 4.470 0.000 0.000 0.275 20 S C 0.616 175.311 174.600 0.159 0.000 1.345 20 S CA -0.220 58.088 58.200 0.181 0.000 1.031 20 S CB 0.568 64.009 63.200 0.402 0.000 0.892 20 S HN 0.130 nan 8.310 nan 0.000 0.529 21 N N 1.711 120.487 118.700 0.127 0.000 2.463 21 N HA 0.188 4.928 4.740 0.000 0.000 0.181 21 N C -0.138 175.417 175.510 0.074 0.000 1.078 21 N CA 0.066 53.164 53.050 0.081 0.000 0.902 21 N CB -0.131 38.389 38.487 0.055 0.000 0.970 21 N HN 0.479 nan 8.380 nan 0.000 0.451 22 L N 1.511 122.794 121.223 0.101 0.000 2.452 22 L HA 0.063 4.403 4.340 0.000 0.000 0.267 22 L C 0.411 177.293 176.870 0.020 0.000 1.188 22 L CA -0.660 54.177 54.840 -0.005 0.000 0.821 22 L CB 0.181 42.126 42.059 -0.191 0.000 1.102 22 L HN 0.266 nan 8.230 nan 0.000 0.470 23 D N 1.605 121.975 120.400 -0.051 0.000 2.368 23 D HA -0.000 4.640 4.640 0.000 0.000 0.240 23 D C -0.435 175.857 176.300 -0.013 0.000 1.169 23 D CA -0.363 53.615 54.000 -0.038 0.000 0.906 23 D CB 0.539 41.310 40.800 -0.048 0.000 1.187 23 D HN 0.128 nan 8.370 nan 0.000 0.435 24 K N 0.988 121.341 120.400 -0.077 0.000 2.307 24 K HA 0.207 4.527 4.320 0.000 0.000 0.240 24 K C -0.134 176.492 176.600 0.043 0.000 1.214 24 K CA -0.296 55.852 56.287 -0.230 0.000 1.149 24 K CB -0.774 31.152 32.500 -0.958 0.000 1.668 24 K HN 0.613 nan 8.250 nan 0.000 0.314 25 T N -2.302 112.392 114.554 0.232 0.000 2.812 25 T HA 0.542 4.892 4.350 0.000 0.000 0.282 25 T C -0.469 174.437 174.700 0.343 0.000 0.990 25 T CA -0.871 61.384 62.100 0.259 0.000 0.960 25 T CB 1.713 70.662 68.868 0.135 0.000 0.948 25 T HN 0.035 nan 8.240 nan 0.000 0.438 26 V N 4.455 124.553 119.914 0.307 0.000 2.709 26 V HA 0.788 4.908 4.120 0.000 0.000 0.308 26 V C -1.463 174.631 176.094 -0.001 0.000 1.062 26 V CA -1.143 61.238 62.300 0.135 0.000 0.901 26 V CB 1.836 33.571 31.823 -0.146 0.000 1.003 26 V HN 1.037 nan 8.190 nan 0.000 0.425 27 L N 5.370 126.525 121.223 -0.113 0.000 2.313 27 L HA 0.691 5.031 4.340 0.000 0.000 0.283 27 L C -0.747 175.850 176.870 -0.455 0.000 1.013 27 L CA 0.140 54.845 54.840 -0.224 0.000 0.816 27 L CB 1.657 43.545 42.059 -0.285 0.000 1.236 27 L HN 0.742 nan 8.230 nan 0.000 0.419 28 D N 4.443 124.531 120.400 -0.520 0.000 2.373 28 D HA 0.213 4.853 4.640 0.000 0.000 0.227 28 D C -1.078 174.988 176.300 -0.390 0.000 1.091 28 D CA -0.232 53.275 54.000 -0.823 0.000 0.840 28 D CB 0.836 41.245 40.800 -0.652 0.000 1.060 28 D HN 0.638 nan 8.370 nan 0.000 0.502 29 C N 3.522 122.611 119.300 -0.352 0.000 2.252 29 C HA 0.707 5.167 4.460 0.000 0.000 0.342 29 C C 1.098 176.002 174.990 -0.145 0.000 1.110 29 C CA -0.095 58.818 59.018 -0.176 0.000 1.581 29 C CB -0.663 26.991 27.740 -0.143 0.000 2.087 29 C HN 0.805 nan 8.230 nan 0.000 0.500 30 G N 2.737 111.474 108.800 -0.104 0.000 2.953 30 G HA2 0.144 4.105 3.960 0.000 0.000 0.203 30 G HA3 0.144 4.105 3.960 0.000 0.000 0.203 30 G C 0.299 175.166 174.900 -0.054 0.000 1.094 30 G CA 0.025 45.080 45.100 -0.075 0.000 1.016 30 G HN 1.032 nan 8.290 nan 0.000 0.535 31 A N -0.552 122.238 122.820 -0.049 0.000 2.267 31 A HA 0.717 5.037 4.320 0.000 0.000 0.213 31 A C 1.731 179.306 177.584 -0.014 0.000 1.192 31 A CA 1.576 53.592 52.037 -0.035 0.000 0.851 31 A CB 0.138 19.109 19.000 -0.047 0.000 0.881 31 A HN 1.819 nan 8.150 nan 0.000 0.494 32 G N -1.369 107.422 108.800 -0.015 0.000 2.508 32 G HA2 0.577 4.537 3.960 0.000 0.000 0.278 32 G HA3 0.577 4.537 3.960 0.000 0.000 0.278 32 G C 0.497 175.384 174.900 -0.022 0.000 1.389 32 G CA 0.085 45.179 45.100 -0.010 0.000 1.050 32 G HN 1.554 nan 8.290 nan 0.000 0.522 33 G N -1.233 107.558 108.800 -0.016 0.000 2.462 33 G HA2 0.152 4.112 3.960 0.000 0.000 0.685 33 G HA3 0.152 4.112 3.960 0.000 0.000 0.685 33 G C 0.109 174.987 174.900 -0.038 0.000 1.295 33 G CA 0.571 45.657 45.100 -0.024 0.000 0.941 33 G HN 1.073 nan 8.290 nan 0.000 0.554 34 D N -1.209 119.172 120.400 -0.032 0.000 2.349 34 D HA 0.284 4.924 4.640 0.000 0.000 0.224 34 D C 1.081 177.294 176.300 -0.146 0.000 1.029 34 D CA 0.459 54.453 54.000 -0.009 0.000 0.879 34 D CB 0.614 41.438 40.800 0.041 0.000 0.906 34 D HN 0.668 nan 8.370 nan 0.000 0.528 35 L N 0.802 121.850 121.223 -0.291 0.000 2.527 35 L HA 0.327 4.667 4.340 0.000 0.000 0.261 35 L C -2.754 173.838 176.870 -0.463 0.000 1.534 35 L CA -1.919 52.609 54.840 -0.520 0.000 0.757 35 L CB 1.071 43.005 42.059 -0.207 0.000 0.999 35 L HN -0.243 nan 8.230 nan 0.000 0.517 36 P HA 0.218 nan 4.420 nan 0.000 0.265 36 P C -2.171 175.032 177.300 -0.162 0.000 1.222 36 P CA -1.004 61.952 63.100 -0.239 0.000 0.767 36 P CB 0.441 32.054 31.700 -0.144 0.000 0.801 37 P HA -0.045 nan 4.420 nan 0.000 0.230 37 P C 1.585 178.944 177.300 0.099 0.000 1.158 37 P CA 0.712 63.789 63.100 -0.038 0.000 0.769 37 P CB 0.044 31.708 31.700 -0.060 0.000 0.807 38 L N 0.266 121.571 121.223 0.138 0.000 2.261 38 L HA -0.191 4.149 4.340 0.000 0.000 0.216 38 L C 2.636 179.527 176.870 0.034 0.000 1.114 38 L CA 1.737 56.664 54.840 0.145 0.000 0.777 38 L CB -1.028 41.052 42.059 0.035 0.000 0.910 38 L HN 0.142 nan 8.230 nan 0.000 0.440 39 S N 0.915 116.583 115.700 -0.053 0.000 2.374 39 S HA -0.264 4.206 4.470 0.000 0.000 0.227 39 S C 1.894 176.392 174.600 -0.170 0.000 1.037 39 S CA 1.627 59.712 58.200 -0.193 0.000 1.024 39 S CB -0.941 62.371 63.200 0.186 0.000 0.861 39 S HN 0.649 nan 8.310 nan 0.000 0.456 40 I N -2.398 118.090 120.570 -0.135 0.000 2.493 40 I HA 0.050 4.220 4.170 0.000 0.000 0.254 40 I C 2.052 177.958 176.117 -0.351 0.000 1.160 40 I CA 1.117 62.259 61.300 -0.263 0.000 1.445 40 I CB -0.576 37.130 38.000 -0.491 0.000 1.086 40 I HN 0.109 nan 8.210 nan 0.000 0.433 41 F N 0.936 120.727 119.950 -0.265 0.000 2.128 41 F HA -0.043 4.484 4.527 0.000 0.000 0.295 41 F C 2.630 178.377 175.800 -0.089 0.000 1.100 41 F CA 1.470 59.282 58.000 -0.312 0.000 1.260 41 F CB -0.811 37.949 39.000 -0.400 0.000 1.009 41 F HN -0.135 nan 8.300 nan 0.000 0.476 42 V N 0.360 120.292 119.914 0.029 0.000 2.332 42 V HA -0.291 3.829 4.120 0.000 0.000 0.248 42 V C 1.986 178.061 176.094 -0.032 0.000 1.055 42 V CA 2.144 64.416 62.300 -0.046 0.000 1.038 42 V CB -0.318 31.345 31.823 -0.266 0.000 0.651 42 V HN 0.342 nan 8.190 nan 0.000 0.450 43 E N -0.797 119.354 120.200 -0.081 0.000 2.204 43 E HA -0.229 4.121 4.350 0.000 0.000 0.195 43 E C 1.228 177.850 176.600 0.037 0.000 0.990 43 E CA 1.338 57.743 56.400 0.008 0.000 0.821 43 E CB -0.071 29.642 29.700 0.023 0.000 0.750 43 E HN 0.531 nan 8.360 nan 0.000 0.477 44 D N -1.531 118.900 120.400 0.052 0.000 2.388 44 D HA 0.128 4.768 4.640 0.000 0.000 0.221 44 D C 0.554 176.968 176.300 0.190 0.000 1.133 44 D CA 0.511 54.571 54.000 0.099 0.000 0.831 44 D CB 0.556 41.388 40.800 0.054 0.000 0.962 44 D HN 0.214 nan 8.370 nan 0.000 0.502 45 G N -0.178 108.716 108.800 0.157 0.000 2.157 45 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 45 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 45 G C -0.011 174.934 174.900 0.075 0.000 0.982 45 G CA -0.282 44.868 45.100 0.082 0.000 0.650 45 G HN 0.271 nan 8.290 nan 0.000 0.527 46 Y N 0.271 120.604 120.300 0.055 0.000 2.301 46 Y HA 0.557 5.107 4.550 0.000 0.000 0.328 46 Y C 0.839 176.755 175.900 0.026 0.000 1.242 46 Y CA -0.353 57.800 58.100 0.087 0.000 1.323 46 Y CB 0.870 39.442 38.460 0.186 0.000 1.266 46 Y HN 0.112 nan 8.280 nan 0.000 0.527 47 K N 1.792 122.273 120.400 0.136 0.000 2.276 47 K HA 0.299 4.619 4.320 0.000 0.000 0.285 47 K C -0.641 175.938 176.600 -0.035 0.000 1.062 47 K CA -0.281 56.008 56.287 0.003 0.000 0.918 47 K CB 0.252 32.742 32.500 -0.016 0.000 1.055 47 K HN 0.720 nan 8.250 nan 0.000 0.477 48 T N 1.248 115.677 114.554 -0.209 0.000 2.912 48 T HA 0.582 4.932 4.350 0.000 0.000 0.288 48 T C -0.897 173.502 174.700 -0.502 0.000 1.030 48 T CA -0.661 61.318 62.100 -0.202 0.000 1.020 48 T CB 0.600 69.412 68.868 -0.094 0.000 1.056 48 T HN 0.392 nan 8.240 nan 0.000 0.480 49 Y N -0.428 119.812 120.300 -0.101 0.000 2.492 49 Y HA 0.700 5.250 4.550 0.000 0.000 0.346 49 Y C 0.462 176.303 175.900 -0.099 0.000 0.997 49 Y CA -0.903 57.142 58.100 -0.092 0.000 1.025 49 Y CB 2.829 41.130 38.460 -0.266 0.000 1.263 49 Y HN 1.210 nan 8.280 nan 0.000 0.454 50 G N 2.660 111.542 108.800 0.136 0.000 2.612 50 G HA2 0.731 4.691 3.960 0.000 0.000 0.298 50 G HA3 0.731 4.691 3.960 0.000 0.000 0.298 50 G C -1.906 173.062 174.900 0.113 0.000 1.336 50 G CA -0.676 44.456 45.100 0.054 0.000 0.953 50 G HN 0.365 nan 8.290 nan 0.000 0.482 51 I N 0.787 121.391 120.570 0.055 0.000 2.509 51 I HA 0.554 4.724 4.170 0.000 0.000 0.293 51 I C -0.815 175.300 176.117 -0.002 0.000 1.020 51 I CA -0.835 60.494 61.300 0.047 0.000 1.088 51 I CB 1.934 39.968 38.000 0.056 0.000 1.267 51 I HN 0.612 nan 8.210 nan 0.000 0.430 52 E N 4.602 124.800 120.200 -0.004 0.000 2.291 52 E HA 0.321 4.671 4.350 0.000 0.000 0.276 52 E C -0.471 176.116 176.600 -0.021 0.000 0.896 52 E CA -0.440 55.949 56.400 -0.018 0.000 0.774 52 E CB 1.748 31.442 29.700 -0.009 0.000 1.227 52 E HN 0.471 nan 8.360 nan 0.000 0.413 53 I N 2.599 123.150 120.570 -0.032 0.000 2.584 53 I HA 0.155 4.326 4.170 0.000 0.000 0.255 53 I C 0.559 176.659 176.117 -0.029 0.000 1.145 53 I CA 0.688 61.968 61.300 -0.033 0.000 1.462 53 I CB 0.249 38.224 38.000 -0.041 0.000 1.102 53 I HN 0.411 nan 8.210 nan 0.000 0.433 54 S N 0.464 116.146 115.700 -0.030 0.000 2.489 54 S HA 0.084 4.554 4.470 0.000 0.000 0.277 54 S C 0.881 175.473 174.600 -0.014 0.000 1.230 54 S CA -0.585 57.600 58.200 -0.025 0.000 1.053 54 S CB 0.372 63.552 63.200 -0.033 0.000 0.955 54 S HN 0.254 nan 8.310 nan 0.000 0.488 55 D N 3.739 124.134 120.400 -0.010 0.000 2.123 55 D HA -0.117 4.523 4.640 0.000 0.000 0.196 55 D C 1.783 178.084 176.300 0.003 0.000 0.992 55 D CA 0.934 54.933 54.000 -0.002 0.000 0.833 55 D CB -0.171 40.628 40.800 -0.002 0.000 0.954 55 D HN 0.516 nan 8.370 nan 0.000 0.455 56 L N 0.998 122.221 121.223 -0.000 0.000 2.017 56 L HA -0.166 4.174 4.340 0.000 0.000 0.208 56 L C 2.025 178.899 176.870 0.007 0.000 1.073 56 L CA 1.714 56.556 54.840 0.004 0.000 0.745 56 L CB -0.617 41.442 42.059 0.000 0.000 0.894 56 L HN -0.083 nan 8.230 nan 0.000 0.432 57 Q N -0.786 119.014 119.800 -0.001 0.000 2.124 57 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 57 Q C 2.293 178.299 176.000 0.011 0.000 0.977 57 Q CA 1.572 57.374 55.803 -0.001 0.000 0.850 57 Q CB -0.547 28.181 28.738 -0.016 0.000 0.901 57 Q HN 0.462 nan 8.270 nan 0.000 0.429 58 L N 1.340 122.570 121.223 0.012 0.000 2.027 58 L HA -0.192 4.148 4.340 0.000 0.000 0.206 58 L C 2.580 179.473 176.870 0.039 0.000 1.074 58 L CA 2.705 57.559 54.840 0.025 0.000 0.745 58 L CB -0.796 41.275 42.059 0.019 0.000 0.898 58 L HN 0.141 nan 8.230 nan 0.000 0.433 59 K N -0.181 120.238 120.400 0.033 0.000 2.063 59 K HA -0.221 4.100 4.320 0.000 0.000 0.208 59 K C 2.186 178.819 176.600 0.056 0.000 1.048 59 K CA 2.034 58.345 56.287 0.040 0.000 0.928 59 K CB -0.903 31.614 32.500 0.029 0.000 0.713 59 K HN 0.512 nan 8.250 nan 0.000 0.442 60 K N -0.264 120.168 120.400 0.053 0.000 2.063 60 K HA -0.033 4.287 4.320 0.000 0.000 0.208 60 K C 2.619 179.285 176.600 0.110 0.000 1.048 60 K CA 1.202 57.531 56.287 0.070 0.000 0.928 60 K CB -0.290 32.237 32.500 0.046 0.000 0.713 60 K HN 0.409 nan 8.250 nan 0.000 0.442 61 A N 1.338 124.214 122.820 0.093 0.000 1.969 61 A HA -0.169 4.151 4.320 0.000 0.000 0.218 61 A C 1.864 179.573 177.584 0.209 0.000 1.169 61 A CA 1.311 53.428 52.037 0.133 0.000 0.635 61 A CB -0.255 18.789 19.000 0.073 0.000 0.810 61 A HN 0.278 nan 8.150 nan 0.000 0.445 62 E N -0.521 119.764 120.200 0.142 0.000 2.107 62 E HA -0.186 4.164 4.350 0.000 0.000 0.191 62 E C 1.955 178.626 176.600 0.118 0.000 0.982 62 E CA 1.064 57.540 56.400 0.127 0.000 0.809 62 E CB -0.171 29.578 29.700 0.081 0.000 0.756 62 E HN 0.699 nan 8.360 nan 0.000 0.459 63 N N 0.565 119.331 118.700 0.110 0.000 2.120 63 N HA -0.211 4.529 4.740 0.000 0.000 0.188 63 N C 1.594 177.162 175.510 0.097 0.000 1.024 63 N CA 1.070 54.170 53.050 0.083 0.000 0.852 63 N CB -0.255 38.278 38.487 0.077 0.000 1.003 63 N HN 0.112 nan 8.380 nan 0.000 0.424 64 F N 0.842 120.812 119.950 0.033 0.000 2.095 64 F HA -0.164 4.364 4.527 0.000 0.000 0.298 64 F C 2.383 178.197 175.800 0.023 0.000 1.104 64 F CA 1.690 59.714 58.000 0.040 0.000 1.232 64 F CB -0.686 38.365 39.000 0.084 0.000 0.987 64 F HN -0.003 nan 8.300 nan 0.000 0.475 65 S N 1.207 117.041 115.700 0.224 0.000 2.359 65 S HA -0.259 4.212 4.470 0.000 0.000 0.224 65 S C 2.000 176.505 174.600 -0.158 0.000 1.035 65 S CA 1.746 60.029 58.200 0.139 0.000 1.018 65 S CB -0.543 62.836 63.200 0.299 0.000 0.876 65 S HN 0.561 nan 8.310 nan 0.000 0.448 66 R N 1.430 121.878 120.500 -0.087 0.000 2.115 66 R HA 0.085 4.425 4.340 0.000 0.000 0.226 66 R C 1.742 177.922 176.300 -0.199 0.000 1.100 66 R CA 1.278 57.308 56.100 -0.116 0.000 0.980 66 R CB -0.502 29.770 30.300 -0.047 0.000 0.875 66 R HN 0.393 nan 8.270 nan 0.000 0.445 67 E N 0.800 120.862 120.200 -0.230 0.000 2.153 67 E HA -0.078 4.273 4.350 0.000 0.000 0.194 67 E C 1.044 177.400 176.600 -0.407 0.000 0.988 67 E CA 0.918 57.158 56.400 -0.267 0.000 0.811 67 E CB 0.006 29.566 29.700 -0.233 0.000 0.746 67 E HN 0.475 nan 8.360 nan 0.000 0.466 68 N N 0.283 118.586 118.700 -0.661 0.000 2.205 68 N HA -0.016 4.725 4.740 0.000 0.000 0.201 68 N C -0.009 174.928 175.510 -0.956 0.000 1.128 68 N CA 0.019 52.542 53.050 -0.878 0.000 0.867 68 N CB 0.690 38.398 38.487 -1.299 0.000 0.996 68 N HN 0.048 nan 8.380 nan 0.000 0.503 69 N N 0.402 118.715 118.700 -0.645 0.000 2.818 69 N HA -0.160 4.580 4.740 0.000 0.000 0.250 69 N C -1.244 174.104 175.510 -0.271 0.000 1.108 69 N CA 0.583 53.409 53.050 -0.375 0.000 0.745 69 N CB -1.491 36.841 38.487 -0.258 0.000 1.104 69 N HN 0.251 nan 8.380 nan 0.000 0.557 70 F N -2.354 117.578 119.950 -0.030 0.000 2.664 70 F HA 0.736 5.263 4.527 0.000 0.000 0.329 70 F C 0.051 175.864 175.800 0.023 0.000 1.090 70 F CA -1.270 56.734 58.000 0.007 0.000 0.978 70 F CB 0.530 39.547 39.000 0.030 0.000 1.378 70 F HN -0.228 nan 8.300 nan 0.000 0.495 71 K N 1.285 121.876 120.400 0.318 0.000 2.358 71 K HA 0.590 4.910 4.320 0.000 0.000 0.260 71 K C 0.258 176.926 176.600 0.113 0.000 0.956 71 K CA -0.509 55.887 56.287 0.182 0.000 0.834 71 K CB 1.094 33.652 32.500 0.096 0.000 1.102 71 K HN 0.796 nan 8.250 nan 0.000 0.431 72 L N 0.986 122.276 121.223 0.111 0.000 2.513 72 L HA 0.212 4.552 4.340 0.000 0.000 0.222 72 L C 0.593 177.457 176.870 -0.010 0.000 1.096 72 L CA 0.103 54.963 54.840 0.033 0.000 0.857 72 L CB -0.136 41.970 42.059 0.078 0.000 1.026 72 L HN 0.869 nan 8.230 nan 0.000 0.469 73 N N 1.064 119.771 118.700 0.011 0.000 2.756 73 N HA -0.198 4.542 4.740 0.000 0.000 0.248 73 N C -0.573 174.969 175.510 0.053 0.000 1.062 73 N CA 0.350 53.399 53.050 -0.000 0.000 0.696 73 N CB -1.369 37.041 38.487 -0.128 0.000 0.946 73 N HN 0.294 nan 8.380 nan 0.000 0.548 74 I N 0.602 121.210 120.570 0.063 0.000 2.365 74 I HA 0.302 4.472 4.170 0.000 0.000 0.291 74 I C 0.687 176.848 176.117 0.074 0.000 1.004 74 I CA -0.452 60.891 61.300 0.072 0.000 1.311 74 I CB 1.421 39.454 38.000 0.054 0.000 1.401 74 I HN 0.371 nan 8.210 nan 0.000 0.491 75 S N 4.898 120.647 115.700 0.082 0.000 2.599 75 S HA 0.488 4.958 4.470 0.000 0.000 0.294 75 S C -0.612 174.004 174.600 0.027 0.000 1.094 75 S CA -1.118 57.114 58.200 0.054 0.000 0.931 75 S CB 1.911 65.146 63.200 0.058 0.000 1.093 75 S HN 0.570 nan 8.310 nan 0.000 0.488 76 K N 0.386 120.791 120.400 0.008 0.000 2.412 76 K HA 0.506 4.826 4.320 0.000 0.000 0.281 76 K C 0.249 176.834 176.600 -0.025 0.000 1.027 76 K CA 0.481 56.764 56.287 -0.007 0.000 0.989 76 K CB -0.222 32.272 32.500 -0.010 0.000 0.935 76 K HN 0.972 nan 8.250 nan 0.000 0.475 77 G N 2.183 110.966 108.800 -0.029 0.000 2.441 77 G HA2 0.111 4.071 3.960 0.000 0.000 0.294 77 G HA3 0.111 4.071 3.960 0.000 0.000 0.294 77 G C -2.026 172.849 174.900 -0.042 0.000 1.393 77 G CA -0.669 44.403 45.100 -0.047 0.000 0.796 77 G HN 0.564 nan 8.290 nan 0.000 0.494 78 D N 0.292 120.662 120.400 -0.050 0.000 2.408 78 D HA 0.306 4.946 4.640 0.000 0.000 0.243 78 D C 1.847 178.120 176.300 -0.045 0.000 1.075 78 D CA -0.702 53.270 54.000 -0.046 0.000 0.832 78 D CB 1.530 42.303 40.800 -0.044 0.000 1.162 78 D HN 0.488 nan 8.370 nan 0.000 0.515 79 I N 1.219 121.762 120.570 -0.044 0.000 2.916 79 I HA -0.083 4.087 4.170 0.000 0.000 0.267 79 I C 1.460 177.551 176.117 -0.043 0.000 1.263 79 I CA 0.487 61.761 61.300 -0.043 0.000 1.471 79 I CB 0.021 37.985 38.000 -0.060 0.000 1.089 79 I HN 0.085 nan 8.210 nan 0.000 0.468 80 R N 1.062 121.536 120.500 -0.043 0.000 2.276 80 R HA 0.066 4.406 4.340 0.000 0.000 0.203 80 R C 0.437 176.716 176.300 -0.035 0.000 1.017 80 R CA 0.307 56.384 56.100 -0.038 0.000 1.010 80 R CB 0.041 30.320 30.300 -0.034 0.000 0.900 80 R HN 0.114 nan 8.270 nan 0.000 0.469 81 K N 1.094 121.469 120.400 -0.041 0.000 2.895 81 K HA 0.272 4.593 4.320 0.000 0.000 0.191 81 K C -1.025 175.534 176.600 -0.069 0.000 1.117 81 K CA -0.305 55.953 56.287 -0.049 0.000 0.988 81 K CB 0.303 32.772 32.500 -0.051 0.000 1.181 81 K HN 0.077 nan 8.250 nan 0.000 0.598 82 L N 4.066 125.258 121.223 -0.051 0.000 2.410 82 L HA 0.328 4.668 4.340 0.000 0.000 0.273 82 L C -0.936 175.821 176.870 -0.189 0.000 1.152 82 L CA -1.446 53.357 54.840 -0.061 0.000 0.855 82 L CB 1.154 43.265 42.059 0.086 0.000 1.129 82 L HN 0.429 nan 8.230 nan 0.000 0.463 83 P HA 0.040 nan 4.420 nan 0.000 0.256 83 P C -0.451 176.484 177.300 -0.607 0.000 1.335 83 P CA 0.359 63.139 63.100 -0.532 0.000 0.808 83 P CB -0.059 31.273 31.700 -0.613 0.000 1.305 84 F N 0.209 120.103 119.950 -0.093 0.000 2.483 84 F HA 0.420 4.948 4.527 0.000 0.000 0.329 84 F C 1.333 177.075 175.800 -0.097 0.000 1.064 84 F CA -1.226 56.699 58.000 -0.124 0.000 0.986 84 F CB 1.062 39.947 39.000 -0.192 0.000 1.218 84 F HN -0.423 nan 8.300 nan 0.000 0.484 85 K N 0.399 120.862 120.400 0.106 0.000 2.180 85 K HA 0.136 4.456 4.320 0.000 0.000 0.251 85 K C -0.890 175.723 176.600 0.022 0.000 1.014 85 K CA -0.726 55.583 56.287 0.035 0.000 0.913 85 K CB 0.314 32.824 32.500 0.017 0.000 1.008 85 K HN 0.470 nan 8.250 nan 0.000 0.490 86 D N 2.495 122.899 120.400 0.007 0.000 2.488 86 D HA -0.055 4.585 4.640 0.000 0.000 0.238 86 D C -0.106 176.187 176.300 -0.012 0.000 1.138 86 D CA 0.747 54.747 54.000 0.000 0.000 0.873 86 D CB 0.244 41.044 40.800 0.000 0.000 1.183 86 D HN 0.447 nan 8.370 nan 0.000 0.458 87 E N -0.422 119.767 120.200 -0.019 0.000 2.269 87 E HA -0.204 4.146 4.350 0.000 0.000 0.223 87 E C -0.287 176.279 176.600 -0.056 0.000 1.244 87 E CA 0.320 56.700 56.400 -0.034 0.000 0.713 87 E CB -1.297 28.391 29.700 -0.020 0.000 1.178 87 E HN 0.510 nan 8.360 nan 0.000 0.370 91 F N 1.707 121.707 119.950 0.083 0.000 2.569 91 F HA 0.792 5.319 4.527 0.000 0.000 0.312 91 F C -0.590 175.288 175.800 0.130 0.000 1.109 91 F CA -0.991 57.103 58.000 0.157 0.000 0.919 91 F CB 1.770 40.846 39.000 0.127 0.000 1.211 91 F HN -0.125 nan 8.300 nan 0.000 0.446 92 V N 2.784 122.932 119.914 0.390 0.000 2.760 92 V HA 0.563 4.683 4.120 0.000 0.000 0.309 92 V C -1.388 174.803 176.094 0.162 0.000 1.077 92 V CA -1.046 61.341 62.300 0.145 0.000 0.910 92 V CB 2.141 33.981 31.823 0.029 0.000 1.008 92 V HN 0.685 nan 8.190 nan 0.000 0.424 93 Y N 1.226 121.499 120.300 -0.044 0.000 2.545 93 Y HA 0.867 5.417 4.550 0.000 0.000 0.348 93 Y C -0.385 175.450 175.900 -0.108 0.000 1.002 93 Y CA -1.208 56.791 58.100 -0.168 0.000 1.039 93 Y CB 2.304 40.589 38.460 -0.292 0.000 1.271 93 Y HN 0.457 nan 8.280 nan 0.000 0.467 94 S N 3.261 118.978 115.700 0.029 0.000 2.746 94 S HA 0.427 4.897 4.470 0.000 0.000 0.273 94 S C -2.278 172.336 174.600 0.023 0.000 1.172 94 S CA -0.389 57.792 58.200 -0.032 0.000 1.116 94 S CB -0.013 63.102 63.200 -0.142 0.000 1.057 94 S HN 0.679 nan 8.310 nan 0.000 0.483 95 Y N 2.692 122.999 120.300 0.011 0.000 2.350 95 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 95 Y C 0.820 176.702 175.900 -0.029 0.000 0.961 95 Y CA 0.387 58.481 58.100 -0.010 0.000 1.100 95 Y CB 1.646 40.111 38.460 0.008 0.000 1.179 95 Y HN 0.874 nan 8.280 nan 0.000 0.454 96 G N 3.067 111.705 108.800 -0.270 0.000 2.179 96 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 96 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 96 G C 0.437 175.067 174.900 -0.451 0.000 1.010 96 G CA 1.016 46.053 45.100 -0.104 0.000 0.736 96 G HN 0.744 nan 8.290 nan 0.000 0.513 97 T N -0.614 113.530 114.554 -0.684 0.000 3.280 97 T HA 0.257 4.607 4.350 0.000 0.000 0.256 97 T C 2.307 176.653 174.700 -0.590 0.000 0.995 97 T CA 0.500 62.335 62.100 -0.441 0.000 1.144 97 T CB -0.013 68.727 68.868 -0.214 0.000 1.140 97 T HN 0.070 nan 8.240 nan 0.000 0.423 98 I N 3.044 123.267 120.570 -0.577 0.000 2.248 98 I HA -0.118 4.052 4.170 0.000 0.000 0.248 98 I C 1.943 177.878 176.117 -0.304 0.000 1.107 98 I CA 1.826 62.893 61.300 -0.388 0.000 1.373 98 I CB -0.943 36.808 38.000 -0.416 0.000 1.055 98 I HN 0.372 nan 8.210 nan 0.000 0.418 99 F N -0.579 119.227 119.950 -0.241 0.000 2.816 99 F HA 0.160 4.687 4.527 0.000 0.000 0.302 99 F C 1.059 176.690 175.800 -0.282 0.000 1.178 99 F CA -0.543 57.325 58.000 -0.220 0.000 1.421 99 F CB -1.807 37.051 39.000 -0.237 0.000 1.114 99 F HN 0.057 nan 8.300 nan 0.000 0.573 103 K N 0.218 120.667 120.400 0.082 0.000 2.211 103 K HA -0.183 4.137 4.320 0.000 0.000 0.203 103 K C 1.604 178.264 176.600 0.100 0.000 1.050 103 K CA 1.914 58.272 56.287 0.119 0.000 0.945 103 K CB -0.109 32.468 32.500 0.129 0.000 0.732 103 K HN 0.605 nan 8.250 nan 0.000 0.451 104 N N 1.011 119.748 118.700 0.061 0.000 2.120 104 N HA -0.187 4.553 4.740 0.000 0.000 0.188 104 N C 1.351 176.882 175.510 0.035 0.000 1.024 104 N CA 1.553 54.630 53.050 0.044 0.000 0.852 104 N CB -0.706 37.796 38.487 0.025 0.000 1.003 104 N HN 0.189 nan 8.380 nan 0.000 0.424 105 D N 0.070 120.485 120.400 0.024 0.000 2.144 105 D HA 0.016 4.656 4.640 0.000 0.000 0.200 105 D C 2.214 178.510 176.300 -0.007 0.000 0.978 105 D CA 0.894 54.897 54.000 0.004 0.000 0.833 105 D CB -0.590 40.208 40.800 -0.003 0.000 0.961 105 D HN 0.370 nan 8.370 nan 0.000 0.470 106 V N 1.232 121.152 119.914 0.009 0.000 2.287 106 V HA -0.274 3.846 4.120 0.000 0.000 0.248 106 V C 2.491 178.553 176.094 -0.054 0.000 1.053 106 V CA 1.757 64.038 62.300 -0.031 0.000 1.027 106 V CB -0.450 31.391 31.823 0.030 0.000 0.646 106 V HN 0.190 nan 8.190 nan 0.000 0.447 107 K N -0.063 120.368 120.400 0.052 0.000 2.032 107 K HA -0.249 4.072 4.320 0.000 0.000 0.209 107 K C 2.147 178.755 176.600 0.013 0.000 1.048 107 K CA 2.040 58.379 56.287 0.087 0.000 0.927 107 K CB -0.173 32.407 32.500 0.132 0.000 0.712 107 K HN 0.597 nan 8.250 nan 0.000 0.441 108 E N -0.084 120.118 120.200 0.002 0.000 2.058 108 E HA -0.218 4.132 4.350 0.000 0.000 0.194 108 E C 1.992 178.572 176.600 -0.033 0.000 0.997 108 E CA 1.232 57.625 56.400 -0.013 0.000 0.801 108 E CB -0.160 29.532 29.700 -0.013 0.000 0.746 108 E HN 0.447 nan 8.360 nan 0.000 0.450 109 A N 1.159 123.947 122.820 -0.054 0.000 1.898 109 A HA -0.157 4.163 4.320 0.000 0.000 0.216 109 A C 2.181 179.714 177.584 -0.085 0.000 1.181 109 A CA 1.059 53.053 52.037 -0.073 0.000 0.620 109 A CB -0.529 18.413 19.000 -0.097 0.000 0.819 109 A HN 0.137 nan 8.150 nan 0.000 0.442 110 I N -0.240 120.260 120.570 -0.116 0.000 2.315 110 I HA -0.204 3.967 4.170 0.000 0.000 0.248 110 I C 1.741 177.815 176.117 -0.072 0.000 1.117 110 I CA 1.317 62.535 61.300 -0.136 0.000 1.404 110 I CB -0.523 37.322 38.000 -0.258 0.000 1.071 110 I HN 0.230 nan 8.210 nan 0.000 0.419 111 D N 0.830 121.204 120.400 -0.042 0.000 2.123 111 D HA -0.174 4.466 4.640 0.000 0.000 0.196 111 D C 2.157 178.448 176.300 -0.016 0.000 0.992 111 D CA 1.063 55.053 54.000 -0.018 0.000 0.833 111 D CB -0.175 40.622 40.800 -0.005 0.000 0.954 111 D HN 0.272 nan 8.370 nan 0.000 0.455 112 E N 0.320 120.507 120.200 -0.022 0.000 2.077 112 E HA -0.099 4.251 4.350 0.000 0.000 0.193 112 E C 2.500 179.095 176.600 -0.009 0.000 0.989 112 E CA 0.251 56.643 56.400 -0.013 0.000 0.800 112 E CB -0.203 29.488 29.700 -0.015 0.000 0.746 112 E HN 0.391 nan 8.360 nan 0.000 0.452 113 I N 1.180 121.737 120.570 -0.023 0.000 2.127 113 I HA -0.329 3.841 4.170 0.000 0.000 0.241 113 I C 2.417 178.534 176.117 0.001 0.000 1.075 113 I CA 1.421 62.711 61.300 -0.017 0.000 1.334 113 I CB -0.215 37.768 38.000 -0.029 0.000 1.040 113 I HN 0.042 nan 8.210 nan 0.000 0.405 114 K N 0.168 120.569 120.400 0.002 0.000 2.063 114 K HA -0.239 4.081 4.320 0.000 0.000 0.208 114 K C 2.267 178.876 176.600 0.016 0.000 1.048 114 K CA 1.432 57.730 56.287 0.018 0.000 0.928 114 K CB -0.279 32.230 32.500 0.016 0.000 0.713 114 K HN 0.235 nan 8.250 nan 0.000 0.442 115 R N 1.180 121.685 120.500 0.008 0.000 2.080 115 R HA -0.146 4.195 4.340 0.000 0.000 0.236 115 R C 2.206 178.508 176.300 0.003 0.000 1.137 115 R CA 1.998 58.103 56.100 0.008 0.000 0.943 115 R CB -0.249 30.055 30.300 0.006 0.000 0.846 115 R HN 0.228 nan 8.270 nan 0.000 0.431 116 V N -0.481 119.433 119.914 -0.000 0.000 3.041 116 V HA 0.084 4.205 4.120 0.000 0.000 0.260 116 V C 0.897 176.964 176.094 -0.044 0.000 1.105 116 V CA 0.192 62.483 62.300 -0.016 0.000 1.125 116 V CB -0.472 31.346 31.823 -0.008 0.000 0.730 116 V HN 0.066 nan 8.190 nan 0.000 0.479 117 L N 2.160 123.369 121.223 -0.024 0.000 2.410 117 L HA 0.330 4.670 4.340 0.000 0.000 0.273 117 L C 0.601 177.454 176.870 -0.028 0.000 1.152 117 L CA -0.085 54.740 54.840 -0.024 0.000 0.855 117 L CB 0.360 42.430 42.059 0.019 0.000 1.129 117 L HN 0.280 nan 8.230 nan 0.000 0.463 118 K N 5.687 126.051 120.400 -0.060 0.000 2.319 118 K HA 0.200 4.520 4.320 0.000 0.000 0.265 118 K C -2.224 174.366 176.600 -0.016 0.000 1.000 118 K CA -1.401 54.855 56.287 -0.051 0.000 0.943 118 K CB -0.062 32.382 32.500 -0.094 0.000 0.950 118 K HN 0.456 nan 8.250 nan 0.000 0.485 119 P HA -0.078 nan 4.420 nan 0.000 0.264 119 P C 0.545 177.859 177.300 0.024 0.000 1.183 119 P CA 0.837 63.957 63.100 0.033 0.000 0.763 119 P CB 0.484 32.209 31.700 0.042 0.000 0.807 120 G N 1.733 110.558 108.800 0.041 0.000 2.205 120 G HA2 -0.182 3.778 3.960 0.000 0.000 0.261 120 G HA3 -0.182 3.778 3.960 0.000 0.000 0.261 120 G C 0.636 175.569 174.900 0.055 0.000 0.980 120 G CA -0.069 45.059 45.100 0.046 0.000 0.632 120 G HN 0.896 nan 8.290 nan 0.000 0.533 121 G N -0.562 108.255 108.800 0.029 0.000 2.572 121 G HA2 0.601 4.561 3.960 0.000 0.000 0.261 121 G HA3 0.601 4.561 3.960 0.000 0.000 0.261 121 G C 0.014 175.023 174.900 0.183 0.000 1.197 121 G CA -0.531 44.592 45.100 0.039 0.000 0.870 121 G HN 0.728 nan 8.290 nan 0.000 0.548 122 L N 0.313 121.762 121.223 0.378 0.000 2.329 122 L HA 0.671 5.011 4.340 0.000 0.000 0.279 122 L C 0.321 177.493 176.870 0.504 0.000 1.014 122 L CA -0.960 54.157 54.840 0.462 0.000 0.814 122 L CB 2.013 44.422 42.059 0.582 0.000 1.257 122 L HN 0.601 nan 8.230 nan 0.000 0.424 123 A N 1.792 124.810 122.820 0.331 0.000 2.342 123 A HA 0.621 4.941 4.320 0.000 0.000 0.323 123 A C -1.007 176.550 177.584 -0.045 0.000 1.125 123 A CA -0.451 51.700 52.037 0.190 0.000 0.785 123 A CB 1.614 20.724 19.000 0.183 0.000 1.221 123 A HN 0.793 nan 8.150 nan 0.000 0.463 124 C N 3.898 122.950 119.300 -0.414 0.000 2.340 124 C HA 0.823 5.283 4.460 0.000 0.000 0.323 124 C C -0.867 174.041 174.990 -0.136 0.000 1.260 124 C CA -0.451 58.261 59.018 -0.509 0.000 1.464 124 C CB -1.441 25.484 27.740 -1.358 0.000 2.156 124 C HN 0.666 nan 8.230 nan 0.000 0.476 125 I N 7.314 127.901 120.570 0.028 0.000 2.656 125 I HA 0.467 4.637 4.170 0.000 0.000 0.292 125 I C -0.964 175.133 176.117 -0.033 0.000 1.144 125 I CA -0.350 60.937 61.300 -0.022 0.000 1.038 125 I CB 2.134 40.140 38.000 0.010 0.000 1.244 125 I HN 0.794 nan 8.210 nan 0.000 0.420 126 N N 4.764 123.280 118.700 -0.307 0.000 2.469 126 N HA 0.631 5.371 4.740 0.000 0.000 0.286 126 N C -1.675 173.597 175.510 -0.396 0.000 1.275 126 N CA -0.535 52.378 53.050 -0.229 0.000 0.790 126 N CB 2.057 40.348 38.487 -0.327 0.000 1.446 126 N HN 0.334 nan 8.380 nan 0.000 0.501 127 F N -0.785 119.291 119.950 0.209 0.000 2.588 127 F HA 0.474 5.001 4.527 0.001 0.000 0.310 127 F C 0.032 175.788 175.800 -0.072 0.000 1.082 127 F CA -0.939 57.173 58.000 0.188 0.000 0.929 127 F CB 1.746 40.869 39.000 0.204 0.000 1.254 127 F HN 0.185 nan 8.300 nan 0.000 0.455 128 L N 2.087 123.162 121.223 -0.248 0.000 2.416 128 L HA 0.410 4.750 4.340 0.000 0.000 0.272 128 L C 0.552 177.378 176.870 -0.075 0.000 1.161 128 L CA -0.169 54.413 54.840 -0.430 0.000 0.845 128 L CB 0.970 42.539 42.059 -0.816 0.000 1.119 128 L HN 0.821 nan 8.230 nan 0.000 0.464 129 T N -2.790 111.725 114.554 -0.064 0.000 2.937 129 T HA 0.217 4.567 4.350 0.000 0.000 0.283 129 T C 1.109 175.775 174.700 -0.057 0.000 1.012 129 T CA -0.122 61.965 62.100 -0.022 0.000 0.997 129 T CB 1.458 70.294 68.868 -0.053 0.000 1.136 129 T HN 0.688 nan 8.240 nan 0.000 0.551 130 T N -1.628 112.768 114.554 -0.262 0.000 3.098 130 T HA 0.013 4.363 4.350 0.000 0.000 0.266 130 T C 1.252 175.764 174.700 -0.314 0.000 1.145 130 T CA 0.568 62.285 62.100 -0.638 0.000 1.092 130 T CB -0.475 67.955 68.868 -0.729 0.000 0.908 130 T HN 0.711 nan 8.240 nan 0.000 0.526 131 K N 1.031 121.330 120.400 -0.169 0.000 2.400 131 K HA 0.095 4.415 4.320 0.000 0.000 0.194 131 K C 0.783 177.324 176.600 -0.099 0.000 1.033 131 K CA -0.034 56.188 56.287 -0.108 0.000 1.021 131 K CB 0.112 32.560 32.500 -0.086 0.000 0.808 131 K HN 0.457 nan 8.250 nan 0.000 0.505 132 D N 1.944 122.281 120.400 -0.105 0.000 2.424 132 D HA -0.082 4.558 4.640 0.000 0.000 0.244 132 D C 0.631 176.878 176.300 -0.089 0.000 1.134 132 D CA 0.384 54.321 54.000 -0.104 0.000 0.881 132 D CB 1.147 41.924 40.800 -0.038 0.000 1.191 132 D HN 0.123 nan 8.370 nan 0.000 0.445 133 E N 2.700 122.844 120.200 -0.094 0.000 2.219 133 E HA -0.212 4.138 4.350 0.000 0.000 0.198 133 E C 1.441 177.955 176.600 -0.144 0.000 0.998 133 E CA 1.123 57.465 56.400 -0.096 0.000 0.818 133 E CB 0.286 29.941 29.700 -0.075 0.000 0.741 133 E HN 0.402 nan 8.360 nan 0.000 0.477 134 R N -0.836 119.568 120.500 -0.160 0.000 2.297 134 R HA -0.002 4.338 4.340 0.000 0.000 0.197 134 R C 0.061 176.014 176.300 -0.577 0.000 0.943 134 R CA -0.201 55.757 56.100 -0.238 0.000 1.038 134 R CB -0.022 30.217 30.300 -0.102 0.000 0.957 134 R HN 0.150 nan 8.270 nan 0.000 0.484 135 Y N 2.460 122.252 120.300 -0.848 0.000 2.717 135 Y HA -0.178 4.372 4.550 0.000 0.000 0.330 135 Y C 0.673 176.014 175.900 -0.931 0.000 1.217 135 Y CA -0.043 57.323 58.100 -1.223 0.000 1.506 135 Y CB 0.099 38.120 38.460 -0.732 0.000 1.268 135 Y HN 0.171 nan 8.280 nan 0.000 0.561 136 N N 1.611 119.071 118.700 -2.067 0.000 2.909 136 N HA -0.220 4.520 4.740 0.000 0.000 0.242 136 N C -0.970 174.023 175.510 -0.861 0.000 0.975 136 N CA 1.097 53.295 53.050 -1.421 0.000 0.921 136 N CB -0.527 37.439 38.487 -0.868 0.000 1.112 136 N HN 0.490 nan 8.380 nan 0.000 0.581 137 K N 0.995 120.885 120.400 -0.850 0.000 2.095 137 K HA 0.689 5.009 4.320 0.000 0.000 0.252 137 K C 1.295 177.765 176.600 -0.217 0.000 0.977 137 K CA 0.392 56.444 56.287 -0.391 0.000 0.900 137 K CB 0.821 33.158 32.500 -0.272 0.000 1.060 137 K HN 0.286 nan 8.250 nan 0.000 0.449 138 G N 1.093 109.869 108.800 -0.041 0.000 2.642 138 G HA2 -0.281 3.680 3.960 0.000 0.000 0.231 138 G HA3 -0.281 3.680 3.960 0.000 0.000 0.231 138 G C -0.792 174.208 174.900 0.165 0.000 1.338 138 G CA -0.227 44.922 45.100 0.082 0.000 0.883 138 G HN 0.648 nan 8.290 nan 0.000 0.570 139 E N 0.480 120.796 120.200 0.193 0.000 2.152 139 E HA 0.394 4.744 4.350 0.000 0.000 0.285 139 E C 0.451 177.164 176.600 0.189 0.000 1.043 139 E CA -0.517 55.978 56.400 0.158 0.000 0.839 139 E CB 0.334 30.093 29.700 0.099 0.000 1.069 139 E HN 0.531 nan 8.360 nan 0.000 0.399 140 K N 5.518 126.001 120.400 0.138 0.000 2.383 140 K HA 0.095 4.416 4.320 0.000 0.000 0.286 140 K C 0.822 177.334 176.600 -0.146 0.000 1.051 140 K CA -0.037 56.166 56.287 -0.140 0.000 0.974 140 K CB 0.361 32.790 32.500 -0.118 0.000 0.968 140 K HN 0.679 nan 8.250 nan 0.000 0.475 141 I N 0.396 120.841 120.570 -0.208 0.000 4.154 141 I HA 0.420 4.591 4.170 0.000 0.000 0.334 141 I C 0.399 176.445 176.117 -0.118 0.000 1.371 141 I CA -0.533 60.701 61.300 -0.110 0.000 1.110 141 I CB 0.934 38.905 38.000 -0.049 0.000 1.085 141 I HN 0.592 nan 8.210 nan 0.000 0.398 142 G N 0.484 109.169 108.800 -0.192 0.000 2.368 142 G HA2 0.179 4.139 3.960 0.000 0.000 0.293 142 G HA3 0.179 4.139 3.960 0.000 0.000 0.293 142 G C -1.691 173.105 174.900 -0.174 0.000 1.467 142 G CA -0.520 44.502 45.100 -0.131 0.000 0.804 142 G HN -0.065 nan 8.290 nan 0.000 0.535 143 E N -0.428 119.726 120.200 -0.078 0.000 2.415 143 E HA 0.417 4.767 4.350 0.000 0.000 0.260 143 E C 1.510 178.122 176.600 0.019 0.000 1.016 143 E CA 1.195 57.578 56.400 -0.028 0.000 0.924 143 E CB 0.293 30.003 29.700 0.017 0.000 0.961 143 E HN 2.544 nan 8.360 nan 0.000 0.459 144 G N 4.008 112.857 108.800 0.082 0.000 2.225 144 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 144 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 144 G C -0.048 174.996 174.900 0.239 0.000 1.024 144 G CA 0.741 46.050 45.100 0.349 0.000 0.784 144 G HN 0.617 nan 8.290 nan 0.000 0.507 145 E N -1.095 118.933 120.200 -0.286 0.000 2.224 145 E HA 0.666 5.016 4.350 0.000 0.000 0.265 145 E C -0.920 175.365 176.600 -0.525 0.000 0.878 145 E CA -0.677 55.633 56.400 -0.150 0.000 0.759 145 E CB 1.378 31.029 29.700 -0.081 0.000 1.164 145 E HN 0.163 nan 8.360 nan 0.000 0.414 146 F N 1.580 121.675 119.950 0.243 0.000 2.588 146 F HA 0.384 4.911 4.527 0.000 0.000 0.310 146 F C -0.678 175.237 175.800 0.191 0.000 1.082 146 F CA -1.033 57.084 58.000 0.195 0.000 0.929 146 F CB 1.274 40.402 39.000 0.213 0.000 1.254 146 F HN 0.264 nan 8.300 nan 0.000 0.455 147 L N 3.414 124.816 121.223 0.297 0.000 2.262 147 L HA 0.475 4.815 4.340 0.000 0.000 0.288 147 L C -0.579 176.432 176.870 0.234 0.000 1.035 147 L CA 0.136 55.102 54.840 0.210 0.000 0.820 147 L CB 0.530 42.664 42.059 0.125 0.000 1.204 147 L HN 0.643 nan 8.230 nan 0.000 0.424 148 Q N 3.461 123.421 119.800 0.265 0.000 2.572 148 Q HA 0.469 4.809 4.340 0.000 0.000 0.284 148 Q C -0.092 176.027 176.000 0.199 0.000 1.091 148 Q CA -0.914 55.041 55.803 0.253 0.000 0.840 148 Q CB 1.968 30.925 28.738 0.365 0.000 1.433 148 Q HN 0.547 nan 8.270 nan 0.000 0.471 149 L N 0.813 122.134 121.223 0.163 0.000 2.728 149 L HA 0.196 4.536 4.340 0.000 0.000 0.238 149 L C 0.932 177.876 176.870 0.124 0.000 1.143 149 L CA -0.089 54.822 54.840 0.119 0.000 0.937 149 L CB 0.037 42.145 42.059 0.081 0.000 1.225 149 L HN 0.781 nan 8.230 nan 0.000 0.507 153 E N -2.099 118.130 120.200 0.049 0.000 2.439 153 E HA 0.810 5.160 4.350 0.000 0.000 0.279 153 E C -0.373 176.260 176.600 0.055 0.000 1.077 153 E CA 0.267 56.693 56.400 0.043 0.000 0.849 153 E CB -0.097 29.620 29.700 0.028 0.000 1.408 153 E HN 1.839 nan 8.360 nan 0.000 0.457 154 K N 0.443 120.872 120.400 0.049 0.000 2.351 154 K HA 0.582 4.902 4.320 0.000 0.000 0.287 154 K C 0.408 177.038 176.600 0.049 0.000 1.068 154 K CA 0.320 56.642 56.287 0.060 0.000 0.998 154 K CB -0.894 31.636 32.500 0.050 0.000 0.968 154 K HN 1.901 nan 8.250 nan 0.000 0.464 155 V N -0.412 119.541 119.914 0.065 0.000 2.914 155 V HA 0.745 4.865 4.120 0.000 0.000 0.314 155 V C -0.144 175.952 176.094 0.004 0.000 1.084 155 V CA -1.314 60.992 62.300 0.009 0.000 0.963 155 V CB 1.767 33.574 31.823 -0.027 0.000 1.025 155 V HN 0.634 nan 8.190 nan 0.000 0.432 156 I N 2.940 123.480 120.570 -0.051 0.000 2.365 156 I HA 0.489 4.659 4.170 0.000 0.000 0.291 156 I C -0.437 175.607 176.117 -0.122 0.000 1.004 156 I CA -0.039 61.264 61.300 0.005 0.000 1.311 156 I CB 0.776 38.792 38.000 0.028 0.000 1.401 156 I HN 0.749 nan 8.210 nan 0.000 0.491 157 H N 3.071 122.297 119.070 0.260 0.000 2.529 157 H HA 0.411 4.968 4.556 0.000 0.000 0.348 157 H C -0.559 174.890 175.328 0.201 0.000 1.079 157 H CA -0.616 55.545 56.048 0.188 0.000 1.198 157 H CB 1.660 31.533 29.762 0.185 0.000 1.521 157 H HN 0.564 nan 8.280 nan 0.000 0.514 158 S N 2.483 118.275 115.700 0.153 0.000 2.475 158 S HA 0.571 5.041 4.470 0.000 0.000 0.298 158 S C -1.142 173.449 174.600 -0.015 0.000 1.119 158 S CA -0.832 57.488 58.200 0.200 0.000 1.085 158 S CB 1.011 64.327 63.200 0.194 0.000 1.028 158 S HN 0.457 nan 8.310 nan 0.000 0.489 159 Y N 0.619 121.111 120.300 0.320 0.000 2.446 159 Y HA 0.634 5.184 4.550 0.000 0.000 0.345 159 Y C 0.093 176.075 175.900 0.137 0.000 0.984 159 Y CA -1.068 57.162 58.100 0.216 0.000 1.058 159 Y CB 2.170 40.806 38.460 0.293 0.000 1.220 159 Y HN 0.778 nan 8.280 nan 0.000 0.455 160 V N -0.653 119.368 119.914 0.178 0.000 2.914 160 V HA 0.828 4.948 4.120 0.000 0.000 0.314 160 V C -0.122 175.955 176.094 -0.028 0.000 1.084 160 V CA -1.070 61.271 62.300 0.068 0.000 0.963 160 V CB 1.462 33.303 31.823 0.029 0.000 1.025 160 V HN 0.817 nan 8.190 nan 0.000 0.432 161 S N 2.989 118.657 115.700 -0.055 0.000 2.614 161 S HA 0.453 4.923 4.470 0.000 0.000 0.265 161 S C 0.960 175.538 174.600 -0.036 0.000 1.303 161 S CA -0.551 57.609 58.200 -0.068 0.000 1.000 161 S CB 0.884 64.048 63.200 -0.060 0.000 0.935 161 S HN 0.801 nan 8.310 nan 0.000 0.551 162 L N 0.376 121.587 121.223 -0.020 0.000 2.093 162 L HA -0.084 4.256 4.340 0.000 0.000 0.208 162 L C 2.933 179.818 176.870 0.024 0.000 1.085 162 L CA 1.842 56.695 54.840 0.022 0.000 0.755 162 L CB -0.683 41.383 42.059 0.012 0.000 0.904 162 L HN 0.930 nan 8.230 nan 0.000 0.435 163 E N 0.628 120.824 120.200 -0.007 0.000 2.085 163 E HA -0.310 4.040 4.350 0.000 0.000 0.194 163 E C 2.080 178.648 176.600 -0.054 0.000 0.994 163 E CA 1.685 58.075 56.400 -0.017 0.000 0.801 163 E CB 0.045 29.731 29.700 -0.024 0.000 0.743 163 E HN 0.502 nan 8.360 nan 0.000 0.453 164 E N -0.116 120.036 120.200 -0.079 0.000 2.047 164 E HA -0.187 4.164 4.350 0.000 0.000 0.191 164 E C 1.977 178.434 176.600 -0.238 0.000 0.987 164 E CA 1.019 57.328 56.400 -0.151 0.000 0.799 164 E CB -0.208 29.426 29.700 -0.111 0.000 0.752 164 E HN 0.326 nan 8.360 nan 0.000 0.449 165 A N 1.320 124.040 122.820 -0.167 0.000 1.933 165 A HA -0.217 4.103 4.320 0.000 0.000 0.218 165 A C 1.811 179.320 177.584 -0.125 0.000 1.175 165 A CA 1.846 53.738 52.037 -0.240 0.000 0.628 165 A CB -0.579 18.320 19.000 -0.168 0.000 0.814 165 A HN 0.313 nan 8.150 nan 0.000 0.444 166 D N -0.104 120.307 120.400 0.018 0.000 2.182 166 D HA -0.126 4.514 4.640 0.000 0.000 0.201 166 D C 1.812 178.124 176.300 0.019 0.000 0.986 166 D CA 1.240 55.306 54.000 0.110 0.000 0.847 166 D CB -0.245 40.626 40.800 0.117 0.000 0.942 166 D HN 0.524 nan 8.370 nan 0.000 0.467 167 K N -0.259 120.054 120.400 -0.145 0.000 2.209 167 K HA -0.140 4.180 4.320 0.000 0.000 0.204 167 K C 1.882 178.316 176.600 -0.278 0.000 1.048 167 K CA 0.625 56.784 56.287 -0.213 0.000 0.940 167 K CB -0.150 32.170 32.500 -0.300 0.000 0.729 167 K HN 0.245 nan 8.250 nan 0.000 0.451 168 Y N -0.544 119.564 120.300 -0.320 0.000 2.403 168 Y HA -0.129 4.422 4.550 0.001 0.000 0.291 168 Y C 1.165 176.613 175.900 -0.754 0.000 1.143 168 Y CA 0.960 58.711 58.100 -0.583 0.000 1.257 168 Y CB -0.068 37.873 38.460 -0.865 0.000 0.984 168 Y HN -0.013 nan 8.280 nan 0.000 0.550 169 F N -0.559 119.390 119.950 -0.001 0.000 2.698 169 F HA 0.213 4.740 4.527 0.000 0.000 0.304 169 F C 1.698 177.527 175.800 0.047 0.000 1.108 169 F CA -0.646 57.357 58.000 0.006 0.000 1.263 169 F CB -0.183 38.780 39.000 -0.063 0.000 1.013 169 F HN -0.064 nan 8.300 nan 0.000 0.532 170 K N 0.249 120.728 120.400 0.131 0.000 2.211 170 K HA 0.013 4.333 4.320 0.000 0.000 0.203 170 K C 0.611 177.311 176.600 0.168 0.000 1.050 170 K CA 1.328 57.691 56.287 0.127 0.000 0.945 170 K CB -0.742 31.788 32.500 0.051 0.000 0.732 170 K HN 0.303 nan 8.250 nan 0.000 0.451 174 V N 6.914 126.855 119.914 0.045 0.000 2.415 174 V HA 0.087 4.207 4.120 0.000 0.000 0.267 174 V C 1.336 177.458 176.094 0.047 0.000 1.042 174 V CA -0.021 62.308 62.300 0.048 0.000 1.000 174 V CB 0.625 32.502 31.823 0.090 0.000 1.015 174 V HN 0.759 nan 8.190 nan 0.000 0.478 175 L N 4.737 125.987 121.223 0.045 0.000 2.270 175 L HA 0.277 4.618 4.340 0.000 0.000 0.210 175 L C 0.440 177.402 176.870 0.153 0.000 1.104 175 L CA 1.057 55.956 54.840 0.099 0.000 0.804 175 L CB 0.010 42.123 42.059 0.092 0.000 0.937 175 L HN 0.559 nan 8.230 nan 0.000 0.450 176 F N 0.681 120.568 119.950 -0.106 0.000 2.605 176 F HA 0.449 4.976 4.527 0.001 0.000 0.320 176 F C -0.745 174.945 175.800 -0.185 0.000 1.159 176 F CA -0.934 56.998 58.000 -0.113 0.000 0.999 176 F CB 1.273 40.170 39.000 -0.172 0.000 1.258 176 F HN -0.303 nan 8.300 nan 0.000 0.464 177 K N 5.504 125.474 120.400 -0.717 0.000 2.541 177 K HA 0.383 4.703 4.320 0.000 0.000 0.250 177 K C -1.864 174.238 176.600 -0.830 0.000 0.950 177 K CA -0.459 55.374 56.287 -0.756 0.000 0.805 177 K CB 1.852 33.984 32.500 -0.613 0.000 1.166 177 K HN 0.827 nan 8.250 nan 0.000 0.430 178 E N 3.754 123.568 120.200 -0.643 0.000 2.216 178 E HA 0.128 4.478 4.350 0.000 0.000 0.260 178 E C -1.645 174.839 176.600 -0.192 0.000 0.880 178 E CA -0.734 55.429 56.400 -0.395 0.000 0.765 178 E CB 1.345 30.925 29.700 -0.199 0.000 1.174 178 E HN 0.552 nan 8.360 nan 0.000 0.417 179 D N 3.609 123.917 120.400 -0.153 0.000 2.249 179 D HA 0.241 4.881 4.640 0.000 0.000 0.246 179 D C -1.009 175.282 176.300 -0.014 0.000 1.114 179 D CA -0.139 53.820 54.000 -0.068 0.000 0.854 179 D CB 0.577 41.333 40.800 -0.073 0.000 1.132 179 D HN 0.330 nan 8.370 nan 0.000 0.461 180 R N 2.181 122.706 120.500 0.042 0.000 2.561 180 R HA 0.633 4.973 4.340 0.000 0.000 0.297 180 R C -1.149 175.192 176.300 0.068 0.000 0.969 180 R CA -1.058 55.090 56.100 0.079 0.000 0.879 180 R CB 2.206 32.599 30.300 0.155 0.000 1.178 180 R HN 0.111 nan 8.270 nan 0.000 0.445 181 V N 3.582 123.523 119.914 0.045 0.000 2.407 181 V HA 0.345 4.465 4.120 0.000 0.000 0.291 181 V C -0.451 175.671 176.094 0.046 0.000 1.018 181 V CA -0.801 61.513 62.300 0.022 0.000 0.842 181 V CB 1.797 33.617 31.823 -0.005 0.000 0.996 181 V HN 0.485 nan 8.190 nan 0.000 0.426 182 V N 4.777 124.729 119.914 0.064 0.000 2.398 182 V HA 0.481 4.601 4.120 0.000 0.000 0.286 182 V C -0.119 176.005 176.094 0.051 0.000 1.026 182 V CA -0.618 61.733 62.300 0.085 0.000 0.868 182 V CB 1.808 33.729 31.823 0.163 0.000 0.982 182 V HN 0.917 nan 8.190 nan 0.000 0.443 183 E N 5.299 125.524 120.200 0.042 0.000 2.176 183 E HA 0.738 5.088 4.350 0.000 0.000 0.267 183 E C -0.424 176.198 176.600 0.037 0.000 0.893 183 E CA -0.700 55.718 56.400 0.030 0.000 0.761 183 E CB 2.036 31.746 29.700 0.017 0.000 1.133 183 E HN 0.780 nan 8.360 nan 0.000 0.409 184 R N 1.815 122.338 120.500 0.038 0.000 2.781 184 R HA 0.572 4.912 4.340 0.000 0.000 0.268 184 R C -1.068 175.252 176.300 0.034 0.000 1.047 184 R CA -0.927 55.197 56.100 0.040 0.000 0.925 184 R CB 0.780 31.112 30.300 0.054 0.000 1.246 184 R HN 0.294 nan 8.270 nan 0.000 0.456 185 I N 0.938 121.529 120.570 0.034 0.000 2.359 185 I HA 0.361 4.531 4.170 0.000 0.000 0.294 185 I C -0.831 175.306 176.117 0.035 0.000 0.987 185 I CA -0.724 60.594 61.300 0.029 0.000 1.225 185 I CB 1.581 39.596 38.000 0.026 0.000 1.366 185 I HN 0.630 nan 8.210 nan 0.000 0.466 186 N N 4.111 122.830 118.700 0.032 0.000 2.397 186 N HA 0.217 4.957 4.740 0.000 0.000 0.291 186 N C -0.552 174.975 175.510 0.030 0.000 1.065 186 N CA -0.325 52.747 53.050 0.036 0.000 0.884 186 N CB 1.144 39.657 38.487 0.043 0.000 1.551 186 N HN 0.554 nan 8.380 nan 0.000 0.487 187 D N 3.360 123.778 120.400 0.030 0.000 2.772 187 D HA -0.147 4.493 4.640 0.000 0.000 0.233 187 D C 0.800 177.112 176.300 0.021 0.000 1.143 187 D CA 2.413 56.428 54.000 0.026 0.000 0.700 187 D CB -1.222 39.593 40.800 0.026 0.000 1.076 187 D HN 1.144 nan 8.370 nan 0.000 0.430 188 G N -1.742 107.070 108.800 0.020 0.000 2.179 188 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 188 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 188 G C 0.260 175.169 174.900 0.014 0.000 0.977 188 G CA 0.479 45.589 45.100 0.016 0.000 0.641 188 G HN 0.626 nan 8.290 nan 0.000 0.533 189 L N -0.231 121.001 121.223 0.015 0.000 2.370 189 L HA 0.625 4.965 4.340 0.000 0.000 0.266 189 L C 0.494 177.372 176.870 0.013 0.000 1.002 189 L CA -1.178 53.668 54.840 0.011 0.000 0.818 189 L CB 2.036 44.100 42.059 0.008 0.000 1.325 189 L HN 0.044 nan 8.230 nan 0.000 0.418 190 K N 3.459 123.865 120.400 0.009 0.000 2.368 190 K HA 0.468 4.788 4.320 0.000 0.000 0.282 190 K C -0.571 176.032 176.600 0.006 0.000 1.035 190 K CA -0.136 56.157 56.287 0.010 0.000 0.973 190 K CB -0.011 32.493 32.500 0.007 0.000 0.957 190 K HN 0.555 nan 8.250 nan 0.000 0.474 191 I N -0.290 120.286 120.570 0.010 0.000 2.846 191 I HA 0.625 4.795 4.170 0.000 0.000 0.307 191 I C -0.469 175.647 176.117 -0.000 0.000 1.053 191 I CA -1.107 60.195 61.300 0.002 0.000 1.050 191 I CB 2.327 40.333 38.000 0.009 0.000 1.239 191 I HN 0.612 nan 8.210 nan 0.000 0.439 192 K N 3.646 124.035 120.400 -0.018 0.000 2.413 192 K HA 0.483 4.803 4.320 0.000 0.000 0.257 192 K C -1.252 175.312 176.600 -0.060 0.000 0.946 192 K CA -0.457 55.814 56.287 -0.027 0.000 0.823 192 K CB 1.599 34.080 32.500 -0.032 0.000 1.109 192 K HN 0.795 nan 8.250 nan 0.000 0.427 193 Q N 1.411 121.170 119.800 -0.069 0.000 2.301 193 Q HA 0.554 4.894 4.340 0.000 0.000 0.267 193 Q C -0.529 175.303 176.000 -0.279 0.000 1.035 193 Q CA -1.287 54.394 55.803 -0.204 0.000 0.856 193 Q CB 2.264 30.911 28.738 -0.151 0.000 1.337 193 Q HN 0.755 nan 8.270 nan 0.000 0.450 194 G N 1.413 109.913 108.800 -0.499 0.000 2.683 194 G HA2 0.617 4.577 3.960 0.000 0.000 0.299 194 G HA3 0.617 4.577 3.960 0.000 0.000 0.299 194 G C -1.665 172.894 174.900 -0.569 0.000 1.432 194 G CA -0.147 44.739 45.100 -0.356 0.000 0.978 194 G HN 0.397 nan 8.290 nan 0.000 0.513 195 Y N 0.504 120.772 120.300 -0.053 0.000 2.553 195 Y HA 0.683 5.233 4.550 0.000 0.000 0.347 195 Y C -0.351 175.551 175.900 0.004 0.000 1.019 195 Y CA -1.153 56.913 58.100 -0.056 0.000 1.032 195 Y CB 2.798 41.214 38.460 -0.072 0.000 1.284 195 Y HN 0.479 nan 8.280 nan 0.000 0.466 196 V N 2.499 122.563 119.914 0.250 0.000 2.588 196 V HA 0.569 4.690 4.120 0.000 0.000 0.304 196 V C -1.635 174.613 176.094 0.257 0.000 1.042 196 V CA -0.443 61.960 62.300 0.172 0.000 0.877 196 V CB 1.658 33.560 31.823 0.132 0.000 0.996 196 V HN 0.792 nan 8.190 nan 0.000 0.425 197 D N 5.240 125.692 120.400 0.087 0.000 2.278 197 D HA 0.538 5.178 4.640 0.000 0.000 0.245 197 D C -1.366 174.923 176.300 -0.019 0.000 1.052 197 D CA 0.313 54.414 54.000 0.168 0.000 0.834 197 D CB 1.590 42.551 40.800 0.269 0.000 1.194 197 D HN 0.490 nan 8.370 nan 0.000 0.481 198 Y N 0.695 121.036 120.300 0.068 0.000 2.446 198 Y HA 0.549 5.099 4.550 0.000 0.000 0.345 198 Y C 0.041 175.875 175.900 -0.110 0.000 0.984 198 Y CA -0.864 57.150 58.100 -0.143 0.000 1.058 198 Y CB 1.592 39.644 38.460 -0.681 0.000 1.220 198 Y HN 0.167 nan 8.280 nan 0.000 0.455 199 I N 3.050 123.654 120.570 0.056 0.000 2.389 199 I HA 0.741 4.911 4.170 0.000 0.000 0.288 199 I C -0.542 175.558 176.117 -0.028 0.000 0.999 199 I CA -0.668 60.606 61.300 -0.044 0.000 1.129 199 I CB 1.400 39.271 38.000 -0.215 0.000 1.288 199 I HN 0.689 nan 8.210 nan 0.000 0.444 200 A N 5.323 128.159 122.820 0.026 0.000 2.435 200 A HA 0.686 5.006 4.320 0.000 0.000 0.304 200 A C -1.021 176.617 177.584 0.090 0.000 1.064 200 A CA -0.579 51.489 52.037 0.051 0.000 0.727 200 A CB 1.887 20.954 19.000 0.111 0.000 1.284 200 A HN 0.722 nan 8.150 nan 0.000 0.415 201 E N 1.250 121.457 120.200 0.012 0.000 2.179 201 E HA 0.389 4.739 4.350 0.000 0.000 0.275 201 E C -0.588 175.935 176.600 -0.129 0.000 0.945 201 E CA -0.630 55.763 56.400 -0.011 0.000 0.792 201 E CB 1.052 30.736 29.700 -0.027 0.000 1.125 201 E HN 0.546 nan 8.360 nan 0.000 0.397 202 K N 4.171 124.548 120.400 -0.038 0.000 2.339 202 K HA 0.138 4.459 4.320 0.000 0.000 0.286 202 K C -0.917 175.668 176.600 -0.026 0.000 1.050 202 K CA -0.436 55.838 56.287 -0.022 0.000 0.956 202 K CB 0.375 32.903 32.500 0.046 0.000 0.990 202 K HN 0.309 nan 8.250 nan 0.000 0.475 203 F N 1.739 121.736 119.950 0.079 0.000 2.459 203 F HA 0.050 4.577 4.527 0.000 0.000 0.346 203 F C 0.948 176.777 175.800 0.049 0.000 1.128 203 F CA 0.195 58.234 58.000 0.064 0.000 1.268 203 F CB 1.029 40.065 39.000 0.059 0.000 1.161 203 F HN 0.408 nan 8.300 nan 0.000 0.583 204 S N 1.431 117.295 115.700 0.273 0.000 2.548 204 S HA 0.377 4.847 4.470 0.000 0.000 0.277 204 S C -0.218 174.461 174.600 0.131 0.000 1.315 204 S CA -0.909 57.385 58.200 0.157 0.000 1.050 204 S CB 0.643 63.913 63.200 0.117 0.000 0.918 204 S HN 0.471 nan 8.310 nan 0.000 0.497 205 K N 0.664 121.116 120.400 0.086 0.000 2.259 205 K HA 0.838 5.159 4.320 0.000 0.000 0.252 205 K C -0.520 176.098 176.600 0.030 0.000 0.936 205 K CA -0.870 55.447 56.287 0.050 0.000 0.810 205 K CB 1.243 33.773 32.500 0.050 0.000 1.143 205 K HN 0.755 nan 8.250 nan 0.000 0.427 206 S N 0.882 116.589 115.700 0.012 0.000 2.627 206 S HA 0.731 5.201 4.470 0.000 0.000 0.283 206 S C -0.958 173.642 174.600 -0.000 0.000 1.127 206 S CA -0.933 57.272 58.200 0.008 0.000 0.863 206 S CB 1.367 64.573 63.200 0.009 0.000 1.121 206 S HN 0.875 nan 8.310 nan 0.000 0.479 207 I N 1.693 122.264 120.570 0.001 0.000 2.382 207 I HA 0.459 4.629 4.170 0.000 0.000 0.286 207 I C -0.369 175.746 176.117 -0.002 0.000 1.002 207 I CA -1.162 60.137 61.300 -0.002 0.000 1.135 207 I CB 0.732 38.732 38.000 0.000 0.000 1.288 207 I HN 0.826 nan 8.210 nan 0.000 0.448 208 L N 0.000 121.220 121.223 -0.005 0.000 2.949 208 L HA 0.000 4.340 4.340 0.000 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 208 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502