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 1jmk_1_O DATA FIRST_RESID 2 DATA SEQUENCE GGSDGLQDVT IMNQDQEQII FAFPPVLGYG LMYQNLSSRL PSYKLCAFDF DATA SEQUENCE IEEEDRLDRY ADLIQKLQPE GPLTLFGYSA GCSLAFEAAK KLEGQGRIVQ DATA SEQUENCE RIIMVDSYKK QGVSDLDGRT VESDVEALMN VNRDNEALNS EAVKHGLKQK DATA SEQUENCE THAFYSYYVN LISTGQVKAD IDLLTSGADF DIPEWLASWE EATTGAYRMK DATA SEQUENCE RGFGTHAEML QGETLDRNAG ILLEFLNTQT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.891 174.900 -0.014 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 G N 0.553 109.345 108.800 -0.013 0.000 2.536 3 G HA2 -0.228 3.733 3.960 0.003 0.000 0.280 3 G HA3 -0.228 3.733 3.960 0.003 0.000 0.280 3 G C 1.109 176.005 174.900 -0.006 0.000 1.152 3 G CA 0.872 45.965 45.100 -0.011 0.000 0.970 3 G HN 1.169 nan 8.290 nan 0.000 0.549 4 S N 1.354 117.051 115.700 -0.005 0.000 2.593 4 S HA 0.342 4.813 4.470 0.003 0.000 0.217 4 S C 0.152 174.752 174.600 0.001 0.000 0.966 4 S CA 1.003 59.202 58.200 -0.003 0.000 0.914 4 S CB 0.088 63.286 63.200 -0.004 0.000 0.776 4 S HN 0.677 nan 8.310 nan 0.000 0.523 5 D N -0.332 120.069 120.400 0.002 0.000 2.318 5 D HA 0.217 4.859 4.640 0.003 0.000 0.233 5 D C 0.733 177.040 176.300 0.011 0.000 1.348 5 D CA -0.127 53.878 54.000 0.008 0.000 0.983 5 D CB 0.902 41.708 40.800 0.010 0.000 1.416 5 D HN 0.168 nan 8.370 nan 0.000 0.558 6 G N 1.861 110.670 108.800 0.015 0.000 2.471 6 G HA2 -0.084 3.878 3.960 0.003 0.000 0.219 6 G HA3 -0.084 3.878 3.960 0.003 0.000 0.219 6 G C 1.176 176.098 174.900 0.037 0.000 1.125 6 G CA 0.440 45.553 45.100 0.020 0.000 0.775 6 G HN 0.502 nan 8.290 nan 0.000 0.548 7 L N 0.952 122.200 121.223 0.041 0.000 2.928 7 L HA 0.157 4.498 4.340 0.003 0.000 0.246 7 L C 2.379 179.285 176.870 0.060 0.000 1.239 7 L CA -0.114 54.763 54.840 0.061 0.000 1.035 7 L CB 0.213 42.303 42.059 0.050 0.000 1.360 7 L HN 0.381 nan 8.230 nan 0.000 0.529 8 Q N -0.679 119.148 119.800 0.045 0.000 2.135 8 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 8 Q C 0.240 176.278 176.000 0.063 0.000 0.981 8 Q CA 1.499 57.328 55.803 0.043 0.000 0.856 8 Q CB -0.088 28.661 28.738 0.019 0.000 0.902 8 Q HN 0.405 nan 8.270 nan 0.000 0.425 9 D N 0.884 121.330 120.400 0.077 0.000 2.427 9 D HA 0.216 4.857 4.640 0.003 0.000 0.224 9 D C -0.634 175.809 176.300 0.238 0.000 1.157 9 D CA 0.088 54.158 54.000 0.116 0.000 0.828 9 D CB 0.989 41.813 40.800 0.041 0.000 0.974 9 D HN 0.036 nan 8.370 nan 0.000 0.498 10 V N -0.209 119.808 119.914 0.172 0.000 2.971 10 V HA 0.453 4.574 4.120 0.003 0.000 0.309 10 V C -0.036 176.082 176.094 0.041 0.000 1.130 10 V CA -0.720 61.646 62.300 0.109 0.000 0.964 10 V CB 2.508 34.377 31.823 0.077 0.000 1.029 10 V HN -0.161 nan 8.190 nan 0.000 0.427 11 T N 4.270 118.818 114.554 -0.009 0.000 2.840 11 T HA 0.640 4.992 4.350 0.003 0.000 0.287 11 T C -0.437 174.232 174.700 -0.051 0.000 0.991 11 T CA -0.177 61.922 62.100 -0.001 0.000 0.964 11 T CB 0.981 69.871 68.868 0.036 0.000 0.954 11 T HN 0.454 nan 8.240 nan 0.000 0.438 12 I N 4.208 124.750 120.570 -0.047 0.000 2.353 12 I HA 0.465 4.636 4.170 0.003 0.000 0.293 12 I C 0.040 176.122 176.117 -0.057 0.000 0.992 12 I CA -0.496 60.759 61.300 -0.074 0.000 1.268 12 I CB 1.059 39.021 38.000 -0.063 0.000 1.387 12 I HN 0.402 nan 8.210 nan 0.000 0.478 13 M N 4.575 124.131 119.600 -0.073 0.000 2.535 13 M HA 0.369 4.850 4.480 0.003 0.000 0.314 13 M C -0.043 176.218 176.300 -0.065 0.000 1.153 13 M CA -0.569 54.697 55.300 -0.056 0.000 0.924 13 M CB 1.746 34.317 32.600 -0.047 0.000 1.710 13 M HN 0.511 nan 8.290 nan 0.000 0.451 14 N N 1.293 119.963 118.700 -0.051 0.000 2.727 14 N HA -0.196 4.546 4.740 0.003 0.000 0.251 14 N C 0.186 175.661 175.510 -0.059 0.000 1.040 14 N CA 0.119 53.138 53.050 -0.052 0.000 0.712 14 N CB -0.680 37.775 38.487 -0.053 0.000 0.912 14 N HN 0.711 nan 8.380 nan 0.000 0.545 15 Q N 0.155 119.924 119.800 -0.052 0.000 2.368 15 Q HA -0.180 4.161 4.340 0.003 0.000 0.210 15 Q C 1.427 177.398 176.000 -0.048 0.000 0.982 15 Q CA 1.498 57.270 55.803 -0.051 0.000 0.884 15 Q CB -0.045 28.670 28.738 -0.039 0.000 0.933 15 Q HN 0.623 nan 8.270 nan 0.000 0.460 16 D N -0.633 119.738 120.400 -0.047 0.000 2.340 16 D HA -0.048 4.593 4.640 0.003 0.000 0.220 16 D C 0.265 176.531 176.300 -0.057 0.000 1.039 16 D CA 0.156 54.129 54.000 -0.046 0.000 0.866 16 D CB 0.192 40.968 40.800 -0.040 0.000 0.913 16 D HN -0.008 nan 8.370 nan 0.000 0.523 17 Q N 0.623 120.381 119.800 -0.070 0.000 2.260 17 Q HA 0.249 4.591 4.340 0.003 0.000 0.238 17 Q C 0.771 176.717 176.000 -0.089 0.000 0.948 17 Q CA -0.104 55.644 55.803 -0.092 0.000 0.895 17 Q CB 1.695 30.367 28.738 -0.110 0.000 1.218 17 Q HN 0.266 nan 8.270 nan 0.000 0.470 18 E N 0.432 120.570 120.200 -0.103 0.000 2.162 18 E HA -0.003 4.348 4.350 0.003 0.000 0.193 18 E C -0.220 176.332 176.600 -0.080 0.000 0.953 18 E CA 0.175 56.527 56.400 -0.081 0.000 0.849 18 E CB 0.385 30.042 29.700 -0.071 0.000 0.810 18 E HN 0.475 nan 8.360 nan 0.000 0.470 19 Q N 1.346 121.076 119.800 -0.118 0.000 2.286 19 Q HA 0.238 4.580 4.340 0.003 0.000 0.267 19 Q C -0.435 175.559 176.000 -0.011 0.000 1.028 19 Q CA 0.249 56.014 55.803 -0.064 0.000 0.901 19 Q CB 1.048 29.698 28.738 -0.147 0.000 1.183 19 Q HN 0.178 nan 8.270 nan 0.000 0.392 20 I N 3.482 124.034 120.570 -0.030 0.000 2.437 20 I HA 0.400 4.571 4.170 0.003 0.000 0.298 20 I C -0.176 175.833 176.117 -0.181 0.000 0.984 20 I CA -0.699 60.494 61.300 -0.179 0.000 1.214 20 I CB 1.259 39.032 38.000 -0.378 0.000 1.365 20 I HN 0.443 nan 8.210 nan 0.000 0.469 21 I N 5.284 125.680 120.570 -0.290 0.000 2.418 21 I HA 0.304 4.476 4.170 0.003 0.000 0.287 21 I C -1.029 174.878 176.117 -0.349 0.000 1.008 21 I CA -0.399 60.775 61.300 -0.210 0.000 1.104 21 I CB 1.571 39.445 38.000 -0.211 0.000 1.264 21 I HN 0.333 nan 8.210 nan 0.000 0.438 22 F N 5.248 125.207 119.950 0.015 0.000 2.371 22 F HA 0.557 5.085 4.527 0.002 0.000 0.363 22 F C 0.682 176.497 175.800 0.026 0.000 1.122 22 F CA -0.410 57.566 58.000 -0.040 0.000 1.129 22 F CB 1.207 40.286 39.000 0.132 0.000 1.173 22 F HN 0.428 nan 8.300 nan 0.000 0.489 23 A N 4.762 127.589 122.820 0.012 0.000 2.304 23 A HA 0.735 5.057 4.320 0.003 0.000 0.323 23 A C -1.146 176.546 177.584 0.181 0.000 1.195 23 A CA -0.456 51.706 52.037 0.208 0.000 0.826 23 A CB 0.305 19.334 19.000 0.048 0.000 1.184 23 A HN 0.565 nan 8.150 nan 0.000 0.496 24 F N 3.850 124.100 119.950 0.500 0.000 2.404 24 F HA 0.455 4.983 4.527 0.002 0.000 0.339 24 F C -1.570 174.594 175.800 0.607 0.000 1.105 24 F CA -2.135 56.135 58.000 0.450 0.000 1.087 24 F CB 1.526 40.675 39.000 0.249 0.000 1.143 24 F HN 0.399 nan 8.300 nan 0.000 0.491 25 P HA 0.120 nan 4.420 nan 0.000 0.272 25 P C -2.718 174.887 177.300 0.509 0.000 1.240 25 P CA -1.208 62.175 63.100 0.471 0.000 0.791 25 P CB 0.491 32.377 31.700 0.310 0.000 0.978 26 P HA -0.030 nan 4.420 nan 0.000 0.277 26 P C 1.189 178.542 177.300 0.088 0.000 1.276 26 P CA -0.262 62.904 63.100 0.110 0.000 0.788 26 P CB 0.531 32.276 31.700 0.074 0.000 1.114 27 V N 0.491 120.266 119.914 -0.231 0.000 2.546 27 V HA -0.214 3.908 4.120 0.003 0.000 0.254 27 V C 2.321 178.423 176.094 0.014 0.000 1.076 27 V CA 1.633 63.691 62.300 -0.404 0.000 1.087 27 V CB -1.289 30.277 31.823 -0.428 0.000 0.674 27 V HN 0.343 nan 8.190 nan 0.000 0.470 28 L N 0.159 121.438 121.223 0.094 0.000 2.191 28 L HA 0.021 4.363 4.340 0.003 0.000 0.212 28 L C 1.995 179.052 176.870 0.313 0.000 1.103 28 L CA 1.325 56.282 54.840 0.195 0.000 0.769 28 L CB -0.731 41.441 42.059 0.188 0.000 0.908 28 L HN 0.616 nan 8.230 nan 0.000 0.438 29 G N -1.744 107.262 108.800 0.343 0.000 2.175 29 G HA2 -0.296 3.665 3.960 0.003 0.000 0.244 29 G HA3 -0.296 3.665 3.960 0.003 0.000 0.244 29 G C -0.124 174.707 174.900 -0.116 0.000 0.982 29 G CA -0.337 44.888 45.100 0.207 0.000 0.641 29 G HN 0.283 nan 8.290 nan 0.000 0.527 30 Y N 0.197 120.591 120.300 0.156 0.000 2.341 30 Y HA 0.536 5.087 4.550 0.002 0.000 0.338 30 Y C 1.582 177.492 175.900 0.015 0.000 0.965 30 Y CA 0.030 58.188 58.100 0.097 0.000 1.108 30 Y CB 1.909 40.412 38.460 0.071 0.000 1.180 30 Y HN 0.063 nan 8.280 nan 0.000 0.458 31 G N 2.066 110.962 108.800 0.160 0.000 2.470 31 G HA2 -0.230 3.732 3.960 0.003 0.000 0.220 31 G HA3 -0.230 3.732 3.960 0.003 0.000 0.220 31 G C 1.441 176.371 174.900 0.052 0.000 1.121 31 G CA 0.449 45.602 45.100 0.090 0.000 0.766 31 G HN 0.644 nan 8.290 nan 0.000 0.553 32 L N 0.469 121.752 121.223 0.101 0.000 2.261 32 L HA 0.086 4.427 4.340 0.003 0.000 0.216 32 L C 2.562 179.446 176.870 0.024 0.000 1.114 32 L CA 1.247 56.129 54.840 0.069 0.000 0.777 32 L CB -0.329 41.773 42.059 0.072 0.000 0.910 32 L HN 0.254 nan 8.230 nan 0.000 0.440 33 M N -2.253 117.322 119.600 -0.042 0.000 2.539 33 M HA -0.190 4.292 4.480 0.003 0.000 0.261 33 M C 1.008 177.276 176.300 -0.054 0.000 1.069 33 M CA 1.369 56.621 55.300 -0.079 0.000 1.081 33 M CB -0.268 32.260 32.600 -0.120 0.000 1.412 33 M HN 0.248 nan 8.290 nan 0.000 0.482 34 Y N -1.231 119.112 120.300 0.072 0.000 2.461 34 Y HA -0.005 4.547 4.550 0.002 0.000 0.277 34 Y C 2.255 178.139 175.900 -0.027 0.000 1.182 34 Y CA -0.556 57.553 58.100 0.015 0.000 1.276 34 Y CB 0.090 38.551 38.460 0.002 0.000 1.087 34 Y HN 0.197 nan 8.280 nan 0.000 0.519 35 Q N 1.364 121.231 119.800 0.112 0.000 2.061 35 Q HA -0.222 4.119 4.340 0.003 0.000 0.204 35 Q C 1.329 177.347 176.000 0.029 0.000 0.984 35 Q CA 2.121 57.955 55.803 0.052 0.000 0.846 35 Q CB -0.282 28.474 28.738 0.030 0.000 0.902 35 Q HN 0.520 nan 8.270 nan 0.000 0.421 36 N N -0.839 117.879 118.700 0.031 0.000 2.120 36 N HA -0.166 4.576 4.740 0.003 0.000 0.188 36 N C 1.533 177.038 175.510 -0.009 0.000 1.024 36 N CA 0.934 53.988 53.050 0.007 0.000 0.852 36 N CB -0.186 38.305 38.487 0.006 0.000 1.003 36 N HN 0.197 nan 8.380 nan 0.000 0.424 37 L N 1.520 122.744 121.223 0.002 0.000 2.042 37 L HA -0.175 4.166 4.340 0.003 0.000 0.210 37 L C 2.353 179.167 176.870 -0.093 0.000 1.076 37 L CA 1.710 56.513 54.840 -0.060 0.000 0.749 37 L CB -0.944 41.056 42.059 -0.098 0.000 0.893 37 L HN 0.169 nan 8.230 nan 0.000 0.432 38 S N -1.064 114.595 115.700 -0.068 0.000 2.400 38 S HA -0.218 4.253 4.470 0.003 0.000 0.232 38 S C 2.051 176.619 174.600 -0.052 0.000 1.025 38 S CA 1.360 59.515 58.200 -0.074 0.000 0.993 38 S CB -1.319 61.852 63.200 -0.049 0.000 0.808 38 S HN 0.720 nan 8.310 nan 0.000 0.478 39 S N 1.189 116.865 115.700 -0.040 0.000 2.481 39 S HA 0.122 4.594 4.470 0.003 0.000 0.231 39 S C 1.678 176.255 174.600 -0.037 0.000 0.996 39 S CA 0.302 58.482 58.200 -0.034 0.000 0.942 39 S CB -0.288 62.895 63.200 -0.028 0.000 0.768 39 S HN 0.462 nan 8.310 nan 0.000 0.520 40 R N 0.457 120.928 120.500 -0.048 0.000 2.317 40 R HA 0.457 4.799 4.340 0.003 0.000 0.208 40 R C 0.181 176.457 176.300 -0.041 0.000 0.914 40 R CA 0.318 56.389 56.100 -0.049 0.000 1.060 40 R CB -0.039 30.224 30.300 -0.062 0.000 1.015 40 R HN 0.414 nan 8.270 nan 0.000 0.498 41 L N 1.329 122.532 121.223 -0.035 0.000 2.960 41 L HA 0.321 4.662 4.340 0.003 0.000 0.274 41 L C -1.643 175.264 176.870 0.062 0.000 1.327 41 L CA -1.092 53.762 54.840 0.025 0.000 0.860 41 L CB 1.347 43.377 42.059 -0.049 0.000 1.239 41 L HN -0.063 nan 8.230 nan 0.000 0.551 42 P HA -0.196 nan 4.420 nan 0.000 0.220 42 P C 1.173 178.444 177.300 -0.047 0.000 1.144 42 P CA 1.323 64.413 63.100 -0.016 0.000 0.800 42 P CB 0.273 31.958 31.700 -0.026 0.000 0.772 43 S N -3.154 112.507 115.700 -0.065 0.000 2.575 43 S HA 0.076 4.547 4.470 0.003 0.000 0.215 43 S C 0.198 174.507 174.600 -0.486 0.000 0.966 43 S CA -0.467 57.578 58.200 -0.259 0.000 0.911 43 S CB -0.758 62.244 63.200 -0.331 0.000 0.780 43 S HN 0.055 nan 8.310 nan 0.000 0.514 44 Y N 1.368 121.613 120.300 -0.091 0.000 2.446 44 Y HA 0.558 5.110 4.550 0.003 0.000 0.345 44 Y C -0.020 175.799 175.900 -0.136 0.000 0.984 44 Y CA -1.278 56.754 58.100 -0.114 0.000 1.058 44 Y CB 1.488 39.870 38.460 -0.131 0.000 1.220 44 Y HN -0.051 nan 8.280 nan 0.000 0.455 45 K N 3.992 124.380 120.400 -0.020 0.000 2.248 45 K HA 0.488 4.810 4.320 0.003 0.000 0.281 45 K C -1.447 175.062 176.600 -0.153 0.000 1.054 45 K CA -0.280 55.952 56.287 -0.092 0.000 0.903 45 K CB 0.376 32.805 32.500 -0.117 0.000 1.077 45 K HN 0.682 nan 8.250 nan 0.000 0.474 46 L N 5.023 126.148 121.223 -0.163 0.000 2.264 46 L HA 0.344 4.685 4.340 0.003 0.000 0.289 46 L C -0.579 176.135 176.870 -0.260 0.000 1.044 46 L CA -1.053 53.650 54.840 -0.228 0.000 0.807 46 L CB 1.408 43.348 42.059 -0.198 0.000 1.192 46 L HN 0.726 nan 8.230 nan 0.000 0.425 47 C N 3.984 123.048 119.300 -0.393 0.000 2.184 47 C HA 0.547 5.008 4.460 0.003 0.000 0.328 47 C C 0.956 175.643 174.990 -0.506 0.000 1.081 47 C CA -0.761 57.993 59.018 -0.440 0.000 1.533 47 C CB -0.183 27.224 27.740 -0.555 0.000 1.905 47 C HN 0.829 nan 8.230 nan 0.000 0.439 48 A N 4.041 126.682 122.820 -0.298 0.000 2.279 48 A HA 0.707 5.028 4.320 0.003 0.000 0.306 48 A C -0.328 177.172 177.584 -0.141 0.000 1.300 48 A CA -0.156 51.806 52.037 -0.124 0.000 0.925 48 A CB 0.042 19.123 19.000 0.135 0.000 1.152 48 A HN 0.649 nan 8.150 nan 0.000 0.544 49 F N 1.191 121.152 119.950 0.017 0.000 2.380 49 F HA 0.348 4.876 4.527 0.002 0.000 0.325 49 F C 0.681 176.528 175.800 0.078 0.000 1.136 49 F CA 0.003 58.017 58.000 0.024 0.000 1.171 49 F CB 0.810 39.741 39.000 -0.116 0.000 1.230 49 F HN 0.501 nan 8.300 nan 0.000 0.554 50 D N 0.099 120.689 120.400 0.316 0.000 2.385 50 D HA 0.182 4.824 4.640 0.003 0.000 0.254 50 D C -0.961 175.420 176.300 0.134 0.000 1.053 50 D CA -0.397 53.673 54.000 0.117 0.000 0.992 50 D CB 1.076 41.870 40.800 -0.010 0.000 1.145 50 D HN 0.214 nan 8.370 nan 0.000 0.523 51 F N 1.336 121.181 119.950 -0.176 0.000 2.472 51 F HA 0.291 4.819 4.527 0.003 0.000 0.364 51 F C 0.011 175.687 175.800 -0.207 0.000 1.090 51 F CA -0.424 57.401 58.000 -0.291 0.000 1.188 51 F CB 0.072 38.704 39.000 -0.614 0.000 1.105 51 F HN 0.132 nan 8.300 nan 0.000 0.536 52 I N 7.493 127.517 120.570 -0.909 0.000 2.337 52 I HA 0.085 4.257 4.170 0.003 0.000 0.291 52 I C 0.932 176.344 176.117 -1.175 0.000 1.046 52 I CA -0.005 60.788 61.300 -0.845 0.000 1.324 52 I CB 1.110 38.605 38.000 -0.842 0.000 1.409 52 I HN 0.696 nan 8.210 nan 0.000 0.494 53 E N 3.587 123.370 120.200 -0.695 0.000 2.274 53 E HA -0.109 4.242 4.350 0.003 0.000 0.194 53 E C 0.018 176.463 176.600 -0.259 0.000 0.996 53 E CA 0.527 56.681 56.400 -0.410 0.000 0.840 53 E CB 0.133 29.784 29.700 -0.081 0.000 0.772 53 E HN 0.589 nan 8.360 nan 0.000 0.491 54 E N 1.184 121.220 120.200 -0.274 0.000 2.404 54 E HA -0.035 4.317 4.350 0.003 0.000 0.261 54 E C 0.856 177.358 176.600 -0.164 0.000 1.074 54 E CA 0.052 56.347 56.400 -0.175 0.000 0.917 54 E CB 0.439 30.037 29.700 -0.170 0.000 0.965 54 E HN -0.014 nan 8.360 nan 0.000 0.433 55 E N 1.345 121.497 120.200 -0.079 0.000 2.338 55 E HA -0.137 4.214 4.350 0.003 0.000 0.197 55 E C 0.217 176.783 176.600 -0.058 0.000 1.007 55 E CA 0.767 57.145 56.400 -0.036 0.000 0.849 55 E CB -0.042 29.661 29.700 0.004 0.000 0.774 55 E HN 0.497 nan 8.360 nan 0.000 0.506 56 D N 0.149 120.489 120.400 -0.100 0.000 2.460 56 D HA -0.047 4.594 4.640 0.003 0.000 0.229 56 D C 1.424 177.620 176.300 -0.174 0.000 1.170 56 D CA -0.179 53.758 54.000 -0.104 0.000 0.827 56 D CB -0.394 40.350 40.800 -0.093 0.000 0.973 56 D HN 0.173 nan 8.370 nan 0.000 0.496 57 R N 0.316 120.675 120.500 -0.235 0.000 2.117 57 R HA -0.146 4.195 4.340 0.003 0.000 0.243 57 R C 1.806 177.937 176.300 -0.283 0.000 1.143 57 R CA 0.911 56.768 56.100 -0.406 0.000 0.968 57 R CB -0.891 29.135 30.300 -0.456 0.000 0.863 57 R HN 0.203 nan 8.270 nan 0.000 0.444 58 L N 0.971 122.162 121.223 -0.053 0.000 2.083 58 L HA -0.157 4.184 4.340 0.003 0.000 0.209 58 L C 1.642 178.507 176.870 -0.007 0.000 1.083 58 L CA 1.687 56.562 54.840 0.059 0.000 0.752 58 L CB -0.531 41.555 42.059 0.045 0.000 0.899 58 L HN 0.236 nan 8.230 nan 0.000 0.433 59 D N -0.448 119.913 120.400 -0.065 0.000 2.144 59 D HA -0.118 4.524 4.640 0.003 0.000 0.200 59 D C 2.325 178.562 176.300 -0.104 0.000 0.978 59 D CA 0.821 54.779 54.000 -0.068 0.000 0.833 59 D CB 0.032 40.792 40.800 -0.067 0.000 0.961 59 D HN 0.159 nan 8.370 nan 0.000 0.470 60 R N -0.530 119.854 120.500 -0.195 0.000 2.075 60 R HA -0.112 4.230 4.340 0.003 0.000 0.232 60 R C 1.912 178.055 176.300 -0.261 0.000 1.126 60 R CA 0.908 56.852 56.100 -0.259 0.000 0.963 60 R CB -0.307 29.755 30.300 -0.396 0.000 0.858 60 R HN 0.279 nan 8.270 nan 0.000 0.435 61 Y N 0.536 120.697 120.300 -0.232 0.000 2.200 61 Y HA -0.127 4.425 4.550 0.003 0.000 0.290 61 Y C 2.517 178.290 175.900 -0.212 0.000 1.137 61 Y CA 0.929 58.818 58.100 -0.352 0.000 1.163 61 Y CB -0.733 37.547 38.460 -0.300 0.000 0.988 61 Y HN 0.099 nan 8.280 nan 0.000 0.518 62 A N 0.143 122.976 122.820 0.022 0.000 1.908 62 A HA -0.227 4.095 4.320 0.003 0.000 0.218 62 A C 1.853 179.421 177.584 -0.028 0.000 1.181 62 A CA 2.199 54.227 52.037 -0.015 0.000 0.627 62 A CB -0.910 18.078 19.000 -0.020 0.000 0.818 62 A HN 0.406 nan 8.150 nan 0.000 0.445 63 D N -0.203 120.178 120.400 -0.032 0.000 2.117 63 D HA -0.105 4.537 4.640 0.003 0.000 0.197 63 D C 1.872 178.178 176.300 0.011 0.000 0.987 63 D CA 1.048 55.036 54.000 -0.020 0.000 0.829 63 D CB -0.223 40.555 40.800 -0.036 0.000 0.961 63 D HN 0.428 nan 8.370 nan 0.000 0.460 64 L N 0.159 121.401 121.223 0.031 0.000 2.046 64 L HA -0.118 4.224 4.340 0.003 0.000 0.208 64 L C 2.315 179.277 176.870 0.153 0.000 1.077 64 L CA 0.761 55.681 54.840 0.134 0.000 0.747 64 L CB -0.264 41.948 42.059 0.254 0.000 0.896 64 L HN 0.104 nan 8.230 nan 0.000 0.432 65 I N -0.941 119.649 120.570 0.034 0.000 2.252 65 I HA -0.264 3.907 4.170 0.003 0.000 0.245 65 I C 2.639 178.703 176.117 -0.089 0.000 1.102 65 I CA 0.964 62.120 61.300 -0.241 0.000 1.385 65 I CB -0.352 37.338 38.000 -0.517 0.000 1.064 65 I HN 0.343 nan 8.210 nan 0.000 0.414 66 Q N 0.786 120.563 119.800 -0.038 0.000 2.181 66 Q HA -0.257 4.085 4.340 0.003 0.000 0.205 66 Q C 2.133 178.160 176.000 0.045 0.000 0.980 66 Q CA 1.470 57.275 55.803 0.003 0.000 0.862 66 Q CB -0.327 28.410 28.738 -0.001 0.000 0.905 66 Q HN 0.528 nan 8.270 nan 0.000 0.429 67 K N 0.594 121.031 120.400 0.062 0.000 2.076 67 K HA -0.038 4.283 4.320 0.003 0.000 0.204 67 K C 2.072 178.741 176.600 0.115 0.000 1.051 67 K CA 0.499 56.833 56.287 0.078 0.000 0.949 67 K CB 0.078 32.623 32.500 0.075 0.000 0.726 67 K HN 0.119 nan 8.250 nan 0.000 0.443 68 L N -0.026 121.307 121.223 0.183 0.000 2.240 68 L HA 0.015 4.357 4.340 0.003 0.000 0.211 68 L C 1.188 178.222 176.870 0.273 0.000 1.106 68 L CA 0.631 55.622 54.840 0.252 0.000 0.793 68 L CB 0.165 42.481 42.059 0.428 0.000 0.927 68 L HN 0.270 nan 8.230 nan 0.000 0.446 69 Q N -0.707 119.261 119.800 0.281 0.000 3.550 69 Q HA 0.179 4.520 4.340 0.003 0.000 0.206 69 Q C -2.128 173.956 176.000 0.139 0.000 0.891 69 Q CA -1.280 54.666 55.803 0.237 0.000 0.737 69 Q CB 1.573 30.548 28.738 0.395 0.000 1.417 69 Q HN -0.072 nan 8.270 nan 0.000 0.460 70 P HA -0.141 nan 4.420 nan 0.000 0.218 70 P C -0.590 176.743 177.300 0.054 0.000 1.148 70 P CA 1.347 64.483 63.100 0.061 0.000 0.822 70 P CB 0.371 32.101 31.700 0.050 0.000 0.784 71 E N -2.136 118.102 120.200 0.063 0.000 2.410 71 E HA 0.550 4.902 4.350 0.003 0.000 0.269 71 E C -0.335 176.306 176.600 0.068 0.000 0.937 71 E CA -0.937 55.496 56.400 0.055 0.000 0.793 71 E CB 1.936 31.662 29.700 0.042 0.000 1.314 71 E HN 0.029 nan 8.360 nan 0.000 0.447 72 G N 1.544 110.379 108.800 0.058 0.000 2.730 72 G HA2 -0.127 3.835 3.960 0.003 0.000 0.686 72 G HA3 -0.127 3.835 3.960 0.003 0.000 0.686 72 G C -2.801 172.144 174.900 0.076 0.000 1.343 72 G CA -0.983 44.156 45.100 0.064 0.000 0.826 72 G HN 0.388 nan 8.290 nan 0.000 0.582 73 P HA 0.443 nan 4.420 nan 0.000 0.271 73 P C -0.009 177.362 177.300 0.118 0.000 1.218 73 P CA -0.106 63.043 63.100 0.081 0.000 0.780 73 P CB 0.795 32.538 31.700 0.071 0.000 0.901 74 L N 1.850 123.149 121.223 0.127 0.000 2.334 74 L HA 0.473 4.814 4.340 0.003 0.000 0.275 74 L C 0.690 177.673 176.870 0.189 0.000 1.036 74 L CA -0.355 54.602 54.840 0.196 0.000 0.807 74 L CB 1.554 43.714 42.059 0.168 0.000 1.231 74 L HN 0.298 nan 8.230 nan 0.000 0.438 75 T N 3.725 118.428 114.554 0.248 0.000 2.809 75 T HA 0.598 4.950 4.350 0.003 0.000 0.284 75 T C -0.293 174.572 174.700 0.275 0.000 0.992 75 T CA -0.430 61.786 62.100 0.193 0.000 0.957 75 T CB 0.916 69.861 68.868 0.128 0.000 0.942 75 T HN 0.260 nan 8.240 nan 0.000 0.439 76 L N 3.027 124.402 121.223 0.254 0.000 2.334 76 L HA 0.795 5.137 4.340 0.003 0.000 0.270 76 L C -0.825 176.240 176.870 0.325 0.000 1.018 76 L CA -1.173 53.880 54.840 0.355 0.000 0.811 76 L CB 1.590 43.846 42.059 0.329 0.000 1.271 76 L HN 0.582 nan 8.230 nan 0.000 0.443 77 F N -0.114 119.968 119.950 0.219 0.000 2.601 77 F HA 0.797 5.325 4.527 0.002 0.000 0.309 77 F C -0.405 175.535 175.800 0.234 0.000 1.089 77 F CA -0.290 57.779 58.000 0.116 0.000 0.940 77 F CB 2.312 41.297 39.000 -0.024 0.000 1.273 77 F HN 0.415 nan 8.300 nan 0.000 0.450 78 G N 2.851 111.260 108.800 -0.652 0.000 2.718 78 G HA2 0.512 4.474 3.960 0.003 0.000 0.295 78 G HA3 0.512 4.474 3.960 0.003 0.000 0.295 78 G C -2.871 171.790 174.900 -0.397 0.000 1.421 78 G CA -0.691 44.276 45.100 -0.222 0.000 0.902 78 G HN 0.804 nan 8.290 nan 0.000 0.501 79 Y N 1.389 121.661 120.300 -0.047 0.000 2.504 79 Y HA 0.647 5.198 4.550 0.002 0.000 0.344 79 Y C 0.508 176.485 175.900 0.127 0.000 1.023 79 Y CA 0.067 58.190 58.100 0.037 0.000 1.020 79 Y CB 1.930 40.547 38.460 0.262 0.000 1.282 79 Y HN 1.638 nan 8.280 nan 0.000 0.454 80 S N 2.708 118.164 115.700 -0.407 0.000 3.762 80 S HA -0.328 4.143 4.470 0.003 0.000 0.627 80 S C 1.425 175.875 174.600 -0.250 0.000 2.389 80 S CA 2.197 60.151 58.200 -0.410 0.000 3.978 80 S CB -1.662 61.132 63.200 -0.676 0.000 0.234 80 S HN 2.036 nan 8.310 nan 0.000 0.960 81 A N 0.894 123.449 122.820 -0.441 0.000 2.076 81 A HA 0.156 4.477 4.320 0.003 0.000 0.220 81 A C 2.511 180.151 177.584 0.093 0.000 1.160 81 A CA 2.329 54.087 52.037 -0.465 0.000 0.653 81 A CB -1.649 16.663 19.000 -1.147 0.000 0.801 81 A HN 1.786 nan 8.150 nan 0.000 0.455 82 G N -1.043 107.898 108.800 0.234 0.000 2.470 82 G HA2 -0.229 3.732 3.960 0.003 0.000 0.220 82 G HA3 -0.229 3.732 3.960 0.003 0.000 0.220 82 G C 1.451 176.525 174.900 0.291 0.000 1.121 82 G CA 1.208 46.596 45.100 0.479 0.000 0.766 82 G HN 0.536 nan 8.290 nan 0.000 0.553 83 C N 0.443 119.848 119.300 0.175 0.000 2.429 83 C HA -0.019 4.443 4.460 0.003 0.000 0.277 83 C C 3.338 178.443 174.990 0.193 0.000 1.262 83 C CA 1.247 60.315 59.018 0.084 0.000 1.733 83 C CB -0.853 26.960 27.740 0.121 0.000 2.010 83 C HN 0.421 nan 8.230 nan 0.000 0.483 84 S N 0.688 116.617 115.700 0.383 0.000 2.368 84 S HA -0.087 4.385 4.470 0.003 0.000 0.225 84 S C 1.784 176.614 174.600 0.382 0.000 1.030 84 S CA 1.087 59.578 58.200 0.484 0.000 0.999 84 S CB -0.367 63.139 63.200 0.510 0.000 0.844 84 S HN 0.551 nan 8.310 nan 0.000 0.459 85 L N 0.908 122.327 121.223 0.327 0.000 2.046 85 L HA -0.153 4.189 4.340 0.003 0.000 0.208 85 L C 2.702 179.271 176.870 -0.502 0.000 1.077 85 L CA 1.251 56.128 54.840 0.062 0.000 0.747 85 L CB -0.603 41.522 42.059 0.110 0.000 0.896 85 L HN 0.351 nan 8.230 nan 0.000 0.432 86 A N -0.495 121.980 122.820 -0.575 0.000 1.933 86 A HA -0.287 4.035 4.320 0.003 0.000 0.218 86 A C 2.094 179.491 177.584 -0.312 0.000 1.175 86 A CA 1.549 53.143 52.037 -0.738 0.000 0.628 86 A CB -0.785 18.064 19.000 -0.251 0.000 0.814 86 A HN 0.444 nan 8.150 nan 0.000 0.444 87 F N 0.931 120.740 119.950 -0.235 0.000 2.113 87 F HA -0.115 4.414 4.527 0.003 0.000 0.297 87 F C 2.220 177.984 175.800 -0.059 0.000 1.103 87 F CA 1.977 59.907 58.000 -0.116 0.000 1.248 87 F CB -0.087 38.947 39.000 0.058 0.000 0.999 87 F HN 0.208 nan 8.300 nan 0.000 0.475 88 E N 0.546 120.726 120.200 -0.032 0.000 2.106 88 E HA -0.154 4.197 4.350 0.003 0.000 0.192 88 E C 2.393 178.883 176.600 -0.182 0.000 0.984 88 E CA 1.140 57.484 56.400 -0.094 0.000 0.806 88 E CB -0.799 28.978 29.700 0.128 0.000 0.750 88 E HN 0.495 nan 8.360 nan 0.000 0.458 89 A N 1.368 124.033 122.820 -0.259 0.000 1.929 89 A HA 0.016 4.338 4.320 0.003 0.000 0.216 89 A C 2.404 179.881 177.584 -0.179 0.000 1.176 89 A CA 1.639 53.540 52.037 -0.227 0.000 0.628 89 A CB -0.415 18.341 19.000 -0.407 0.000 0.816 89 A HN 0.250 nan 8.150 nan 0.000 0.444 90 A N 0.091 122.775 122.820 -0.226 0.000 1.902 90 A HA -0.165 4.156 4.320 0.003 0.000 0.217 90 A C 2.094 179.556 177.584 -0.203 0.000 1.181 90 A CA 1.863 53.794 52.037 -0.177 0.000 0.623 90 A CB -0.432 18.461 19.000 -0.178 0.000 0.818 90 A HN 0.528 nan 8.150 nan 0.000 0.443 91 K N -0.419 119.792 120.400 -0.315 0.000 2.063 91 K HA -0.191 4.131 4.320 0.003 0.000 0.208 91 K C 2.186 178.698 176.600 -0.148 0.000 1.048 91 K CA 1.779 57.905 56.287 -0.267 0.000 0.928 91 K CB -0.127 32.163 32.500 -0.350 0.000 0.713 91 K HN 0.432 nan 8.250 nan 0.000 0.442 92 K N 1.364 121.689 120.400 -0.124 0.000 2.026 92 K HA -0.108 4.214 4.320 0.003 0.000 0.208 92 K C 1.857 178.421 176.600 -0.059 0.000 1.048 92 K CA 1.182 57.426 56.287 -0.072 0.000 0.929 92 K CB -0.168 32.302 32.500 -0.050 0.000 0.713 92 K HN 0.022 nan 8.250 nan 0.000 0.439 93 L N 0.649 121.834 121.223 -0.064 0.000 2.017 93 L HA -0.173 4.169 4.340 0.003 0.000 0.208 93 L C 2.325 179.171 176.870 -0.040 0.000 1.073 93 L CA 1.613 56.424 54.840 -0.047 0.000 0.745 93 L CB -0.460 41.572 42.059 -0.045 0.000 0.894 93 L HN 0.307 nan 8.230 nan 0.000 0.432 94 E N 0.000 120.170 120.200 -0.051 0.000 2.204 94 E HA -0.145 4.206 4.350 0.003 0.000 0.194 94 E C 2.203 178.783 176.600 -0.033 0.000 0.989 94 E CA 0.900 57.277 56.400 -0.038 0.000 0.824 94 E CB -0.254 29.417 29.700 -0.047 0.000 0.756 94 E HN 0.576 nan 8.360 nan 0.000 0.477 95 G N 1.008 109.783 108.800 -0.041 0.000 2.471 95 G HA2 -0.245 3.717 3.960 0.003 0.000 0.219 95 G HA3 -0.245 3.717 3.960 0.003 0.000 0.219 95 G C 1.312 176.198 174.900 -0.023 0.000 1.125 95 G CA 0.179 45.260 45.100 -0.032 0.000 0.775 95 G HN 0.189 nan 8.290 nan 0.000 0.548 96 Q N -0.556 119.230 119.800 -0.023 0.000 2.320 96 Q HA 0.297 4.638 4.340 0.003 0.000 0.201 96 Q C 1.691 177.684 176.000 -0.011 0.000 0.910 96 Q CA 0.271 56.064 55.803 -0.017 0.000 0.946 96 Q CB 0.497 29.224 28.738 -0.019 0.000 1.062 96 Q HN 0.472 nan 8.270 nan 0.000 0.503 97 G N 1.005 109.799 108.800 -0.010 0.000 2.195 97 G HA2 -0.209 3.753 3.960 0.003 0.000 0.246 97 G HA3 -0.209 3.753 3.960 0.003 0.000 0.246 97 G C 0.171 175.072 174.900 0.000 0.000 0.984 97 G CA -0.429 44.669 45.100 -0.004 0.000 0.633 97 G HN 0.070 nan 8.290 nan 0.000 0.525 98 R N 0.186 120.685 120.500 -0.003 0.000 2.582 98 R HA 0.548 4.890 4.340 0.003 0.000 0.271 98 R C 0.670 176.975 176.300 0.008 0.000 1.078 98 R CA -0.619 55.484 56.100 0.004 0.000 1.127 98 R CB 0.275 30.574 30.300 -0.001 0.000 1.038 98 R HN 0.364 nan 8.270 nan 0.000 0.500 99 I N 2.118 122.701 120.570 0.021 0.000 2.304 99 I HA 0.128 4.299 4.170 0.003 0.000 0.291 99 I C -0.108 176.030 176.117 0.036 0.000 1.018 99 I CA -0.676 60.640 61.300 0.025 0.000 1.260 99 I CB 1.446 39.464 38.000 0.031 0.000 1.390 99 I HN 0.016 nan 8.210 nan 0.000 0.475 100 V N 7.211 127.142 119.914 0.028 0.000 2.318 100 V HA 0.085 4.207 4.120 0.003 0.000 0.271 100 V C 0.985 177.104 176.094 0.042 0.000 1.030 100 V CA -0.180 62.144 62.300 0.040 0.000 0.844 100 V CB 1.109 32.944 31.823 0.019 0.000 1.015 100 V HN 0.838 nan 8.190 nan 0.000 0.460 101 Q N 5.147 124.982 119.800 0.058 0.000 2.050 101 Q HA -0.063 4.279 4.340 0.003 0.000 0.202 101 Q C 0.819 176.844 176.000 0.041 0.000 0.980 101 Q CA 1.421 57.256 55.803 0.052 0.000 0.840 101 Q CB 0.364 29.142 28.738 0.066 0.000 0.898 101 Q HN 0.843 nan 8.270 nan 0.000 0.424 102 R N -1.498 119.029 120.500 0.045 0.000 2.690 102 R HA 0.517 4.858 4.340 0.003 0.000 0.269 102 R C -1.679 174.633 176.300 0.021 0.000 1.037 102 R CA -0.730 55.381 56.100 0.019 0.000 0.877 102 R CB 0.703 31.008 30.300 0.008 0.000 1.255 102 R HN 0.024 nan 8.270 nan 0.000 0.467 103 I N 2.637 123.190 120.570 -0.029 0.000 2.447 103 I HA 0.394 4.566 4.170 0.003 0.000 0.287 103 I C -0.413 175.635 176.117 -0.116 0.000 1.023 103 I CA -0.925 60.344 61.300 -0.050 0.000 1.083 103 I CB 2.027 39.959 38.000 -0.113 0.000 1.245 103 I HN 0.450 nan 8.210 nan 0.000 0.434 104 I N 6.411 126.949 120.570 -0.054 0.000 2.304 104 I HA 0.321 4.492 4.170 0.003 0.000 0.291 104 I C -0.281 175.683 176.117 -0.257 0.000 1.018 104 I CA -0.386 60.872 61.300 -0.069 0.000 1.260 104 I CB 1.330 39.446 38.000 0.194 0.000 1.390 104 I HN 0.457 nan 8.210 nan 0.000 0.475 105 M N 6.842 126.274 119.600 -0.279 0.000 2.336 105 M HA 0.409 4.890 4.480 0.003 0.000 0.342 105 M C -0.787 175.418 176.300 -0.158 0.000 1.128 105 M CA -0.553 54.556 55.300 -0.317 0.000 1.016 105 M CB 1.811 34.169 32.600 -0.404 0.000 1.665 105 M HN 0.173 nan 8.290 nan 0.000 0.445 106 V N 3.462 123.303 119.914 -0.122 0.000 2.326 106 V HA 0.255 4.376 4.120 0.003 0.000 0.281 106 V C -0.319 175.902 176.094 0.212 0.000 1.015 106 V CA -0.740 61.614 62.300 0.089 0.000 0.823 106 V CB 1.051 32.963 31.823 0.149 0.000 1.009 106 V HN 0.932 nan 8.190 nan 0.000 0.436 107 D N 2.819 123.304 120.400 0.141 0.000 2.740 107 D HA -0.202 4.439 4.640 0.003 0.000 0.231 107 D C -0.042 176.271 176.300 0.021 0.000 1.194 107 D CA 1.537 55.611 54.000 0.123 0.000 0.673 107 D CB -0.412 40.585 40.800 0.328 0.000 0.995 107 D HN 0.697 nan 8.370 nan 0.000 0.411 108 S N -0.403 115.201 115.700 -0.159 0.000 2.550 108 S HA 0.693 5.164 4.470 0.003 0.000 0.270 108 S C -1.347 173.139 174.600 -0.190 0.000 1.145 108 S CA -0.764 57.384 58.200 -0.086 0.000 0.852 108 S CB 0.789 64.025 63.200 0.060 0.000 1.119 108 S HN 0.177 nan 8.310 nan 0.000 0.465 109 Y N 1.271 121.669 120.300 0.164 0.000 2.650 109 Y HA 0.544 5.095 4.550 0.002 0.000 0.331 109 Y C 0.314 175.893 175.900 -0.534 0.000 1.082 109 Y CA -0.993 56.989 58.100 -0.197 0.000 1.171 109 Y CB 0.830 39.151 38.460 -0.231 0.000 1.326 109 Y HN 0.582 nan 8.280 nan 0.000 0.513 110 K N 1.766 121.446 120.400 -1.201 0.000 2.322 110 K HA 0.128 4.450 4.320 0.003 0.000 0.283 110 K C -0.713 175.611 176.600 -0.461 0.000 1.042 110 K CA -0.593 55.017 56.287 -1.128 0.000 0.958 110 K CB 0.448 32.094 32.500 -1.423 0.000 0.984 110 K HN 0.386 nan 8.250 nan 0.000 0.473 111 K N 3.528 123.758 120.400 -0.283 0.000 2.339 111 K HA -0.013 4.309 4.320 0.003 0.000 0.286 111 K C 0.330 176.824 176.600 -0.176 0.000 1.050 111 K CA 0.391 56.557 56.287 -0.203 0.000 0.956 111 K CB 1.381 33.736 32.500 -0.242 0.000 0.990 111 K HN 0.700 nan 8.250 nan 0.000 0.475 112 Q N 0.532 120.256 119.800 -0.126 0.000 2.280 112 Q HA 0.173 4.514 4.340 0.003 0.000 0.228 112 Q C 0.189 176.157 176.000 -0.053 0.000 0.857 112 Q CA -0.061 55.679 55.803 -0.104 0.000 0.939 112 Q CB 0.994 29.659 28.738 -0.121 0.000 1.114 112 Q HN 0.839 nan 8.270 nan 0.000 0.514 113 G N -0.764 108.024 108.800 -0.020 0.000 2.550 113 G HA2 0.320 4.281 3.960 0.003 0.000 0.293 113 G HA3 0.320 4.281 3.960 0.003 0.000 0.293 113 G C -1.516 173.334 174.900 -0.084 0.000 1.402 113 G CA -0.727 44.358 45.100 -0.025 0.000 0.784 113 G HN -0.066 nan 8.290 nan 0.000 0.482 114 V N 1.267 121.090 119.914 -0.150 0.000 2.585 114 V HA 0.255 4.376 4.120 0.003 0.000 0.296 114 V C 0.922 176.729 176.094 -0.478 0.000 1.035 114 V CA -0.085 62.050 62.300 -0.274 0.000 1.084 114 V CB 1.036 32.721 31.823 -0.230 0.000 0.953 114 V HN 0.692 nan 8.190 nan 0.000 0.483 115 S N 3.613 118.902 115.700 -0.684 0.000 2.549 115 S HA 0.014 4.485 4.470 0.003 0.000 0.286 115 S C 0.140 174.056 174.600 -1.140 0.000 1.314 115 S CA -0.185 57.249 58.200 -1.276 0.000 1.062 115 S CB 0.196 62.930 63.200 -0.778 0.000 0.865 115 S HN 0.855 nan 8.310 nan 0.000 0.498 116 D N 2.454 121.799 120.400 -1.758 0.000 2.359 116 D HA 0.164 4.806 4.640 0.003 0.000 0.230 116 D C 0.282 176.222 176.300 -0.600 0.000 1.118 116 D CA -0.330 53.101 54.000 -0.949 0.000 0.844 116 D CB 0.594 40.924 40.800 -0.784 0.000 1.059 116 D HN 0.453 nan 8.370 nan 0.000 0.493 117 L N 2.998 124.029 121.223 -0.320 0.000 2.629 117 L HA 0.085 4.426 4.340 0.003 0.000 0.230 117 L C 0.835 177.668 176.870 -0.063 0.000 1.151 117 L CA -0.384 54.375 54.840 -0.135 0.000 0.924 117 L CB -0.392 41.619 42.059 -0.080 0.000 1.137 117 L HN 0.439 nan 8.230 nan 0.000 0.457 118 D N 1.034 121.389 120.400 -0.076 0.000 3.771 118 D HA -0.269 4.373 4.640 0.003 0.000 0.145 118 D C 1.320 177.607 176.300 -0.021 0.000 0.892 118 D CA 2.203 56.188 54.000 -0.025 0.000 1.080 118 D CB -1.003 39.808 40.800 0.017 0.000 0.498 118 D HN 0.335 nan 8.370 nan 0.000 0.499 119 G N 0.085 108.883 108.800 -0.002 0.000 3.371 119 G HA2 0.322 4.283 3.960 0.003 0.000 0.248 119 G HA3 0.322 4.283 3.960 0.003 0.000 0.248 119 G C 0.218 175.121 174.900 0.004 0.000 1.161 119 G CA 0.006 45.105 45.100 -0.001 0.000 0.796 119 G HN 0.192 nan 8.290 nan 0.000 0.539 120 R N -0.524 119.979 120.500 0.005 0.000 2.843 120 R HA 0.733 5.075 4.340 0.003 0.000 0.232 120 R C -0.071 176.237 176.300 0.014 0.000 1.305 120 R CA -0.413 55.696 56.100 0.015 0.000 1.096 120 R CB 0.994 31.310 30.300 0.027 0.000 1.455 120 R HN 0.194 nan 8.270 nan 0.000 0.520 121 T N -3.594 110.977 114.554 0.029 0.000 2.865 121 T HA 0.218 4.570 4.350 0.003 0.000 0.294 121 T C 0.943 175.685 174.700 0.070 0.000 1.119 121 T CA -0.919 61.202 62.100 0.036 0.000 1.007 121 T CB 1.432 70.322 68.868 0.036 0.000 1.225 121 T HN 0.118 nan 8.240 nan 0.000 0.515 122 V N 0.963 120.921 119.914 0.074 0.000 2.332 122 V HA -0.156 3.966 4.120 0.003 0.000 0.248 122 V C 2.809 178.924 176.094 0.036 0.000 1.055 122 V CA 2.550 64.914 62.300 0.106 0.000 1.038 122 V CB -0.938 30.864 31.823 -0.034 0.000 0.651 122 V HN 1.085 nan 8.190 nan 0.000 0.450 123 E N 0.874 121.116 120.200 0.070 0.000 2.070 123 E HA -0.292 4.060 4.350 0.003 0.000 0.197 123 E C 2.315 178.944 176.600 0.049 0.000 1.004 123 E CA 2.181 58.645 56.400 0.106 0.000 0.805 123 E CB -0.221 29.553 29.700 0.122 0.000 0.744 123 E HN 0.736 nan 8.360 nan 0.000 0.451 124 S N 0.230 115.948 115.700 0.029 0.000 2.387 124 S HA -0.144 4.328 4.470 0.003 0.000 0.226 124 S C 1.610 176.189 174.600 -0.035 0.000 1.026 124 S CA 1.226 59.429 58.200 0.006 0.000 0.972 124 S CB -0.225 62.982 63.200 0.012 0.000 0.814 124 S HN 0.238 nan 8.310 nan 0.000 0.477 125 D N 1.545 121.908 120.400 -0.062 0.000 2.144 125 D HA -0.010 4.632 4.640 0.003 0.000 0.199 125 D C 2.096 178.221 176.300 -0.293 0.000 0.984 125 D CA 0.877 54.766 54.000 -0.185 0.000 0.834 125 D CB -0.525 40.129 40.800 -0.243 0.000 0.955 125 D HN 0.328 nan 8.370 nan 0.000 0.465 126 V N 1.419 121.190 119.914 -0.238 0.000 2.343 126 V HA -0.174 3.947 4.120 0.003 0.000 0.247 126 V C 2.352 178.398 176.094 -0.080 0.000 1.051 126 V CA 1.405 63.598 62.300 -0.178 0.000 1.036 126 V CB -0.274 31.524 31.823 -0.042 0.000 0.654 126 V HN 0.125 nan 8.190 nan 0.000 0.451 127 E N 0.247 120.424 120.200 -0.038 0.000 2.110 127 E HA -0.174 4.178 4.350 0.003 0.000 0.193 127 E C 2.308 178.890 176.600 -0.030 0.000 0.988 127 E CA 1.488 57.880 56.400 -0.014 0.000 0.804 127 E CB -0.401 29.301 29.700 0.002 0.000 0.745 127 E HN 0.591 nan 8.360 nan 0.000 0.458 128 A N 1.008 123.794 122.820 -0.055 0.000 1.872 128 A HA -0.076 4.246 4.320 0.003 0.000 0.214 128 A C 2.357 179.905 177.584 -0.061 0.000 1.187 128 A CA 0.782 52.789 52.037 -0.051 0.000 0.614 128 A CB -0.689 18.276 19.000 -0.058 0.000 0.826 128 A HN 0.183 nan 8.150 nan 0.000 0.442 129 L N -1.035 120.123 121.223 -0.109 0.000 2.187 129 L HA -0.151 4.191 4.340 0.003 0.000 0.213 129 L C 2.418 179.261 176.870 -0.046 0.000 1.100 129 L CA 1.130 55.907 54.840 -0.104 0.000 0.765 129 L CB -0.375 41.569 42.059 -0.192 0.000 0.904 129 L HN 0.426 nan 8.230 nan 0.000 0.437 130 M N -1.404 118.178 119.600 -0.030 0.000 2.561 130 M HA -0.020 4.461 4.480 0.003 0.000 0.238 130 M C 1.271 177.571 176.300 0.000 0.000 1.131 130 M CA 0.753 56.053 55.300 -0.000 0.000 1.046 130 M CB -0.107 32.500 32.600 0.013 0.000 1.532 130 M HN 0.295 nan 8.290 nan 0.000 0.497 131 N N -0.265 118.431 118.700 -0.006 0.000 2.432 131 N HA -0.049 4.693 4.740 0.003 0.000 0.174 131 N C 1.677 177.189 175.510 0.003 0.000 1.037 131 N CA 0.517 53.566 53.050 -0.001 0.000 0.892 131 N CB 0.428 38.913 38.487 -0.003 0.000 1.049 131 N HN 0.202 nan 8.380 nan 0.000 0.442 132 V N -1.035 118.880 119.914 0.002 0.000 2.913 132 V HA 0.017 4.138 4.120 0.003 0.000 0.260 132 V C 0.458 176.562 176.094 0.016 0.000 1.098 132 V CA 1.251 63.558 62.300 0.011 0.000 1.121 132 V CB -0.295 31.536 31.823 0.014 0.000 0.714 132 V HN 0.268 nan 8.190 nan 0.000 0.487 133 N N 0.977 119.685 118.700 0.014 0.000 2.497 133 N HA 0.156 4.897 4.740 0.003 0.000 0.284 133 N C 1.477 176.993 175.510 0.010 0.000 1.459 133 N CA -0.039 53.021 53.050 0.017 0.000 0.899 133 N CB 0.603 39.106 38.487 0.026 0.000 1.316 133 N HN 0.589 nan 8.380 nan 0.000 0.500 134 R N 0.176 120.681 120.500 0.007 0.000 2.148 134 R HA 0.008 4.350 4.340 0.003 0.000 0.227 134 R C -0.616 175.684 176.300 0.001 0.000 1.103 134 R CA 1.183 57.285 56.100 0.003 0.000 0.983 134 R CB -0.298 30.004 30.300 0.004 0.000 0.874 134 R HN -0.051 nan 8.270 nan 0.000 0.451 135 D N 1.316 121.718 120.400 0.003 0.000 2.514 135 D HA 0.199 4.840 4.640 0.003 0.000 0.267 135 D C -1.091 175.209 176.300 0.001 0.000 1.165 135 D CA -0.195 53.805 54.000 0.001 0.000 0.958 135 D CB 0.308 41.110 40.800 0.003 0.000 0.992 135 D HN 0.131 nan 8.370 nan 0.000 0.506 136 N N 0.044 118.742 118.700 -0.002 0.000 2.533 136 N HA 0.172 4.913 4.740 0.003 0.000 0.289 136 N C 0.914 176.418 175.510 -0.011 0.000 1.103 136 N CA -0.245 52.804 53.050 -0.002 0.000 0.877 136 N CB 1.161 39.651 38.487 0.004 0.000 1.419 136 N HN 0.100 nan 8.380 nan 0.000 0.517 137 E N 2.231 122.425 120.200 -0.009 0.000 2.187 137 E HA -0.222 4.129 4.350 0.003 0.000 0.199 137 E C 1.739 178.327 176.600 -0.020 0.000 1.004 137 E CA 1.954 58.346 56.400 -0.013 0.000 0.813 137 E CB -0.858 28.837 29.700 -0.009 0.000 0.736 137 E HN 0.738 nan 8.360 nan 0.000 0.468 138 A N 0.124 122.934 122.820 -0.017 0.000 1.972 138 A HA 0.102 4.423 4.320 0.003 0.000 0.219 138 A C 2.256 179.805 177.584 -0.058 0.000 1.169 138 A CA 1.356 53.380 52.037 -0.022 0.000 0.635 138 A CB -0.177 18.820 19.000 -0.006 0.000 0.810 138 A HN 0.511 nan 8.150 nan 0.000 0.446 139 L N 0.104 121.289 121.223 -0.063 0.000 2.627 139 L HA 0.054 4.395 4.340 0.003 0.000 0.232 139 L C 0.679 177.488 176.870 -0.101 0.000 1.150 139 L CA -0.346 54.426 54.840 -0.112 0.000 0.917 139 L CB -0.873 41.143 42.059 -0.073 0.000 1.104 139 L HN 0.439 nan 8.230 nan 0.000 0.445 140 N N -0.481 118.176 118.700 -0.071 0.000 2.385 140 N HA 0.184 4.925 4.740 0.003 0.000 0.291 140 N C 0.248 175.722 175.510 -0.060 0.000 1.298 140 N CA -0.128 52.892 53.050 -0.051 0.000 0.955 140 N CB 0.315 38.783 38.487 -0.031 0.000 1.096 140 N HN 0.018 nan 8.380 nan 0.000 0.543 141 S N -0.262 115.417 115.700 -0.036 0.000 3.339 141 S HA -0.166 4.305 4.470 0.003 0.000 0.856 141 S C 0.861 175.447 174.600 -0.022 0.000 1.139 141 S CA 0.757 58.941 58.200 -0.027 0.000 1.044 141 S CB -0.492 62.689 63.200 -0.031 0.000 0.721 141 S HN 0.743 nan 8.310 nan 0.000 0.267 142 E N 3.395 123.595 120.200 -0.001 0.000 2.268 142 E HA 0.036 4.388 4.350 0.003 0.000 0.195 142 E C 2.050 178.676 176.600 0.044 0.000 0.995 142 E CA 1.064 57.480 56.400 0.027 0.000 0.836 142 E CB -0.458 29.257 29.700 0.025 0.000 0.763 142 E HN 0.845 nan 8.360 nan 0.000 0.491 143 A N 1.743 124.571 122.820 0.013 0.000 1.845 143 A HA -0.131 4.190 4.320 0.003 0.000 0.215 143 A C 2.519 180.122 177.584 0.033 0.000 1.195 143 A CA 1.738 53.794 52.037 0.031 0.000 0.616 143 A CB -0.879 18.135 19.000 0.025 0.000 0.832 143 A HN 0.189 nan 8.150 nan 0.000 0.443 144 V N 0.179 120.026 119.914 -0.113 0.000 2.379 144 V HA -0.226 3.896 4.120 0.003 0.000 0.245 144 V C 2.396 178.372 176.094 -0.196 0.000 1.044 144 V CA 2.228 64.287 62.300 -0.402 0.000 1.036 144 V CB -0.740 30.700 31.823 -0.638 0.000 0.664 144 V HN 0.530 nan 8.190 nan 0.000 0.453 145 K N -0.649 119.702 120.400 -0.083 0.000 2.147 145 K HA -0.202 4.120 4.320 0.003 0.000 0.205 145 K C 2.231 178.859 176.600 0.046 0.000 1.049 145 K CA 1.376 57.652 56.287 -0.018 0.000 0.936 145 K CB -0.348 32.150 32.500 -0.004 0.000 0.722 145 K HN 0.528 nan 8.250 nan 0.000 0.446 146 H N -0.295 118.780 119.070 0.008 0.000 2.491 146 H HA -0.035 4.523 4.556 0.003 0.000 0.290 146 H C 1.219 176.590 175.328 0.072 0.000 1.050 146 H CA 1.511 57.581 56.048 0.036 0.000 1.309 146 H CB 0.418 30.201 29.762 0.035 0.000 1.392 146 H HN 0.293 nan 8.280 nan 0.000 0.554 147 G N -0.095 108.814 108.800 0.182 0.000 3.651 147 G HA2 0.012 3.973 3.960 0.003 0.000 0.267 147 G HA3 0.012 3.973 3.960 0.003 0.000 0.267 147 G C 1.326 176.397 174.900 0.286 0.000 1.009 147 G CA 0.004 45.233 45.100 0.215 0.000 0.866 147 G HN 0.271 nan 8.290 nan 0.000 0.488 148 L N 1.139 122.501 121.223 0.232 0.000 2.012 148 L HA 0.057 4.398 4.340 0.003 0.000 0.210 148 L C 2.655 179.670 176.870 0.243 0.000 1.073 148 L CA 2.422 57.438 54.840 0.294 0.000 0.748 148 L CB -0.207 41.911 42.059 0.097 0.000 0.891 148 L HN 0.169 nan 8.230 nan 0.000 0.431 149 K N -0.382 120.105 120.400 0.146 0.000 2.002 149 K HA -0.256 4.065 4.320 0.003 0.000 0.209 149 K C 2.286 178.991 176.600 0.175 0.000 1.048 149 K CA 2.162 58.528 56.287 0.133 0.000 0.930 149 K CB -0.578 31.966 32.500 0.072 0.000 0.714 149 K HN 0.555 nan 8.250 nan 0.000 0.438 150 Q N 0.192 120.078 119.800 0.144 0.000 2.096 150 Q HA -0.216 4.126 4.340 0.003 0.000 0.204 150 Q C 2.040 178.178 176.000 0.230 0.000 0.982 150 Q CA 1.952 57.844 55.803 0.148 0.000 0.850 150 Q CB -0.115 28.683 28.738 0.101 0.000 0.901 150 Q HN 0.331 nan 8.270 nan 0.000 0.422 151 K N -0.885 119.664 120.400 0.249 0.000 2.062 151 K HA -0.085 4.237 4.320 0.003 0.000 0.205 151 K C 1.911 178.690 176.600 0.299 0.000 1.051 151 K CA 1.637 58.087 56.287 0.272 0.000 0.941 151 K CB 0.053 32.653 32.500 0.166 0.000 0.719 151 K HN 0.185 nan 8.250 nan 0.000 0.440 152 T N 0.301 115.021 114.554 0.277 0.000 2.777 152 T HA -0.159 4.192 4.350 0.003 0.000 0.266 152 T C 1.618 176.461 174.700 0.238 0.000 1.040 152 T CA 1.097 63.336 62.100 0.231 0.000 1.141 152 T CB -0.374 68.594 68.868 0.167 0.000 0.868 152 T HN 0.356 nan 8.240 nan 0.000 0.444 153 H N 1.326 120.500 119.070 0.174 0.000 2.353 153 H HA 0.052 4.610 4.556 0.003 0.000 0.300 153 H C 2.398 177.859 175.328 0.221 0.000 1.090 153 H CA 1.696 57.855 56.048 0.184 0.000 1.327 153 H CB -0.331 29.517 29.762 0.143 0.000 1.383 153 H HN 0.354 nan 8.280 nan 0.000 0.508 154 A N 0.557 123.631 122.820 0.424 0.000 1.898 154 A HA -0.151 4.171 4.320 0.003 0.000 0.216 154 A C 2.572 180.334 177.584 0.297 0.000 1.181 154 A CA 1.147 53.436 52.037 0.420 0.000 0.620 154 A CB -1.280 18.013 19.000 0.489 0.000 0.819 154 A HN 0.555 nan 8.150 nan 0.000 0.442 155 F N -1.784 118.034 119.950 -0.220 0.000 2.163 155 F HA -0.163 4.365 4.527 0.003 0.000 0.297 155 F C 2.273 178.003 175.800 -0.117 0.000 1.094 155 F CA 1.360 58.902 58.000 -0.763 0.000 1.290 155 F CB -0.100 38.407 39.000 -0.821 0.000 1.017 155 F HN 0.383 nan 8.300 nan 0.000 0.483 156 Y N 0.971 121.257 120.300 -0.022 0.000 2.200 156 Y HA -0.215 4.336 4.550 0.003 0.000 0.290 156 Y C 2.596 178.514 175.900 0.031 0.000 1.137 156 Y CA 1.657 59.718 58.100 -0.064 0.000 1.163 156 Y CB -0.802 37.591 38.460 -0.111 0.000 0.988 156 Y HN -0.054 nan 8.280 nan 0.000 0.518 157 S N -0.633 115.092 115.700 0.042 0.000 2.368 157 S HA -0.247 4.225 4.470 0.003 0.000 0.225 157 S C 1.774 176.399 174.600 0.041 0.000 1.030 157 S CA 1.451 59.641 58.200 -0.016 0.000 0.999 157 S CB -0.861 62.408 63.200 0.114 0.000 0.844 157 S HN 0.707 nan 8.310 nan 0.000 0.459 158 Y N 1.029 121.376 120.300 0.079 0.000 2.128 158 Y HA -0.257 4.294 4.550 0.002 0.000 0.284 158 Y C 2.219 178.172 175.900 0.088 0.000 1.154 158 Y CA 1.763 59.951 58.100 0.148 0.000 1.149 158 Y CB -0.759 37.886 38.460 0.308 0.000 0.976 158 Y HN 0.325 nan 8.280 nan 0.000 0.505 159 Y N 0.040 120.277 120.300 -0.106 0.000 2.145 159 Y HA -0.206 4.346 4.550 0.002 0.000 0.286 159 Y C 2.344 178.042 175.900 -0.337 0.000 1.145 159 Y CA 2.057 60.003 58.100 -0.256 0.000 1.148 159 Y CB -0.782 37.538 38.460 -0.233 0.000 0.981 159 Y HN 0.005 nan 8.280 nan 0.000 0.507 160 V N 1.158 120.796 119.914 -0.461 0.000 2.407 160 V HA -0.311 3.810 4.120 0.003 0.000 0.248 160 V C 1.709 177.533 176.094 -0.451 0.000 1.055 160 V CA 2.284 64.249 62.300 -0.558 0.000 1.049 160 V CB -0.579 30.894 31.823 -0.583 0.000 0.662 160 V HN 0.511 nan 8.190 nan 0.000 0.455 161 N N -0.130 118.364 118.700 -0.344 0.000 2.353 161 N HA 0.089 4.831 4.740 0.003 0.000 0.185 161 N C 0.513 175.859 175.510 -0.273 0.000 1.098 161 N CA -0.010 52.884 53.050 -0.259 0.000 0.872 161 N CB 0.327 38.721 38.487 -0.155 0.000 0.970 161 N HN 0.351 nan 8.380 nan 0.000 0.467 162 L N 1.518 122.505 121.223 -0.393 0.000 2.416 162 L HA 0.292 4.633 4.340 0.003 0.000 0.272 162 L C -0.403 176.314 176.870 -0.255 0.000 1.161 162 L CA 0.302 54.918 54.840 -0.374 0.000 0.845 162 L CB 0.427 42.151 42.059 -0.559 0.000 1.119 162 L HN -0.056 nan 8.230 nan 0.000 0.464 163 I N 4.525 125.003 120.570 -0.153 0.000 2.493 163 I HA 0.236 4.408 4.170 0.003 0.000 0.279 163 I C -0.404 175.692 176.117 -0.034 0.000 1.045 163 I CA -0.294 60.947 61.300 -0.099 0.000 1.106 163 I CB 1.421 39.376 38.000 -0.076 0.000 1.216 163 I HN 0.561 nan 8.210 nan 0.000 0.459 164 S N 3.912 119.604 115.700 -0.013 0.000 2.513 164 S HA 0.566 5.037 4.470 0.003 0.000 0.276 164 S C 0.286 174.950 174.600 0.107 0.000 1.254 164 S CA -0.525 57.741 58.200 0.110 0.000 1.053 164 S CB 1.295 64.603 63.200 0.179 0.000 0.958 164 S HN 0.745 nan 8.310 nan 0.000 0.491 165 T N -0.365 114.296 114.554 0.179 0.000 2.858 165 T HA 0.905 5.256 4.350 0.003 0.000 0.285 165 T C 0.362 175.195 174.700 0.222 0.000 1.052 165 T CA -0.163 62.021 62.100 0.139 0.000 1.009 165 T CB 1.162 70.073 68.868 0.071 0.000 1.241 165 T HN 1.285 nan 8.240 nan 0.000 0.542 166 G N 0.428 109.321 108.800 0.155 0.000 2.741 166 G HA2 0.086 4.048 3.960 0.003 0.000 0.222 166 G HA3 0.086 4.048 3.960 0.003 0.000 0.222 166 G C -1.082 173.973 174.900 0.258 0.000 1.364 166 G CA -0.173 45.017 45.100 0.149 0.000 0.866 166 G HN 1.009 nan 8.290 nan 0.000 0.555 167 Q N -1.793 118.114 119.800 0.179 0.000 2.553 167 Q HA 0.692 5.034 4.340 0.003 0.000 0.293 167 Q C -0.181 175.876 176.000 0.095 0.000 1.038 167 Q CA -0.688 55.249 55.803 0.224 0.000 0.777 167 Q CB 2.794 31.613 28.738 0.136 0.000 1.487 167 Q HN 1.534 nan 8.270 nan 0.000 0.426 168 V N -2.284 117.709 119.914 0.131 0.000 3.046 168 V HA 0.488 4.610 4.120 0.003 0.000 0.316 168 V C 0.043 176.167 176.094 0.050 0.000 1.104 168 V CA -0.759 61.555 62.300 0.024 0.000 1.006 168 V CB 1.916 33.737 31.823 -0.003 0.000 1.058 168 V HN 0.751 nan 8.190 nan 0.000 0.440 169 K N 1.234 121.647 120.400 0.022 0.000 2.323 169 K HA 0.436 4.758 4.320 0.003 0.000 0.197 169 K C 1.030 177.650 176.600 0.032 0.000 1.043 169 K CA 0.775 57.079 56.287 0.029 0.000 0.997 169 K CB 0.323 32.834 32.500 0.018 0.000 0.807 169 K HN 0.920 nan 8.250 nan 0.000 0.497 170 A N 2.299 125.135 122.820 0.026 0.000 2.520 170 A HA -0.017 4.304 4.320 0.003 0.000 0.235 170 A C -0.312 177.289 177.584 0.029 0.000 1.065 170 A CA -0.028 52.024 52.037 0.025 0.000 0.764 170 A CB 0.111 19.120 19.000 0.015 0.000 1.002 170 A HN 0.092 nan 8.150 nan 0.000 0.502 171 D N 0.187 120.600 120.400 0.020 0.000 2.362 171 D HA 0.432 5.074 4.640 0.003 0.000 0.242 171 D C -0.204 176.089 176.300 -0.012 0.000 1.132 171 D CA 0.670 54.680 54.000 0.017 0.000 0.907 171 D CB 0.803 41.605 40.800 0.004 0.000 1.195 171 D HN 0.376 nan 8.370 nan 0.000 0.429 172 I N 1.650 122.221 120.570 0.001 0.000 2.466 172 I HA 0.164 4.335 4.170 0.003 0.000 0.289 172 I C -0.602 175.468 176.117 -0.078 0.000 1.026 172 I CA -0.787 60.478 61.300 -0.058 0.000 1.078 172 I CB 1.787 39.749 38.000 -0.064 0.000 1.249 172 I HN -0.015 nan 8.210 nan 0.000 0.429 173 D N 6.548 126.786 120.400 -0.270 0.000 2.278 173 D HA 0.516 5.157 4.640 0.003 0.000 0.245 173 D C -0.986 175.066 176.300 -0.413 0.000 1.052 173 D CA -0.326 53.327 54.000 -0.579 0.000 0.834 173 D CB 2.990 43.120 40.800 -1.116 0.000 1.194 173 D HN 0.157 nan 8.370 nan 0.000 0.481 174 L N 2.775 123.823 121.223 -0.292 0.000 2.356 174 L HA 0.442 4.784 4.340 0.003 0.000 0.277 174 L C -1.740 175.225 176.870 0.159 0.000 0.996 174 L CA -0.857 53.966 54.840 -0.029 0.000 0.822 174 L CB 1.664 43.785 42.059 0.104 0.000 1.256 174 L HN 0.208 nan 8.230 nan 0.000 0.413 175 L N 5.221 126.593 121.223 0.248 0.000 2.265 175 L HA 0.647 4.989 4.340 0.003 0.000 0.289 175 L C 0.046 177.009 176.870 0.155 0.000 1.033 175 L CA 0.221 55.220 54.840 0.266 0.000 0.814 175 L CB 1.238 43.450 42.059 0.256 0.000 1.203 175 L HN 0.852 nan 8.230 nan 0.000 0.423 176 T N 1.254 115.885 114.554 0.130 0.000 2.928 176 T HA 0.612 4.963 4.350 0.003 0.000 0.284 176 T C 0.399 175.161 174.700 0.103 0.000 1.008 176 T CA -0.289 61.889 62.100 0.130 0.000 1.057 176 T CB 1.106 70.065 68.868 0.152 0.000 1.018 176 T HN 0.780 nan 8.240 nan 0.000 0.493 177 S N 1.119 116.897 115.700 0.130 0.000 2.600 177 S HA 0.393 4.864 4.470 0.003 0.000 0.265 177 S C 1.673 176.312 174.600 0.065 0.000 1.325 177 S CA -0.320 57.947 58.200 0.112 0.000 1.002 177 S CB 0.424 63.714 63.200 0.151 0.000 0.921 177 S HN 1.109 nan 8.310 nan 0.000 0.554 178 G N 0.287 109.113 108.800 0.044 0.000 2.509 178 G HA2 0.306 4.268 3.960 0.003 0.000 0.218 178 G HA3 0.306 4.268 3.960 0.003 0.000 0.218 178 G C 0.536 175.463 174.900 0.045 0.000 1.124 178 G CA 0.292 45.396 45.100 0.008 0.000 0.776 178 G HN 1.216 nan 8.290 nan 0.000 0.547 179 A N 0.728 123.595 122.820 0.078 0.000 2.363 179 A HA 0.447 4.768 4.320 0.003 0.000 0.270 179 A C 0.005 177.659 177.584 0.116 0.000 1.121 179 A CA -0.517 51.575 52.037 0.090 0.000 0.800 179 A CB 0.423 19.482 19.000 0.099 0.000 1.052 179 A HN 0.231 nan 8.150 nan 0.000 0.493 180 D N -0.083 120.381 120.400 0.108 0.000 2.378 180 D HA 0.396 5.038 4.640 0.003 0.000 0.238 180 D C -0.827 175.609 176.300 0.227 0.000 1.180 180 D CA 1.336 55.409 54.000 0.122 0.000 0.895 180 D CB 0.708 41.549 40.800 0.069 0.000 1.192 180 D HN 0.383 nan 8.370 nan 0.000 0.438 181 F N 0.319 120.260 119.950 -0.014 0.000 2.690 181 F HA 0.125 4.653 4.527 0.002 0.000 0.311 181 F C -1.874 173.864 175.800 -0.103 0.000 1.111 181 F CA -0.872 57.100 58.000 -0.046 0.000 1.003 181 F CB 1.573 40.560 39.000 -0.021 0.000 1.283 181 F HN 0.026 nan 8.300 nan 0.000 0.442 182 D N 6.669 126.458 120.400 -1.018 0.000 2.414 182 D HA 0.367 5.009 4.640 0.003 0.000 0.232 182 D C 0.140 175.656 176.300 -1.308 0.000 1.070 182 D CA -0.064 53.422 54.000 -0.857 0.000 0.839 182 D CB 2.112 42.601 40.800 -0.518 0.000 1.079 182 D HN 0.472 nan 8.370 nan 0.000 0.521 183 I N 3.707 123.699 120.570 -0.963 0.000 2.752 183 I HA -0.045 4.126 4.170 0.003 0.000 0.286 183 I C -1.740 173.949 176.117 -0.713 0.000 1.180 183 I CA -0.909 59.900 61.300 -0.818 0.000 1.404 183 I CB -0.295 37.331 38.000 -0.622 0.000 1.389 183 I HN 0.022 nan 8.210 nan 0.000 0.549 184 P HA -0.009 nan 4.420 nan 0.000 0.271 184 P C 0.775 177.588 177.300 -0.812 0.000 1.244 184 P CA -0.398 62.119 63.100 -0.971 0.000 0.793 184 P CB 0.559 31.211 31.700 -1.746 0.000 0.984 185 E N 0.527 120.366 120.200 -0.602 0.000 2.160 185 E HA -0.192 4.160 4.350 0.003 0.000 0.195 185 E C 0.844 177.341 176.600 -0.172 0.000 0.991 185 E CA 1.124 57.363 56.400 -0.267 0.000 0.810 185 E CB -0.211 29.458 29.700 -0.053 0.000 0.742 185 E HN 0.636 nan 8.360 nan 0.000 0.466 186 W N 0.618 121.842 121.300 -0.126 0.000 3.345 186 W HA 0.372 5.033 4.660 0.002 0.000 0.282 186 W C -0.201 176.218 176.519 -0.167 0.000 1.302 186 W CA -0.457 56.803 57.345 -0.143 0.000 1.724 186 W CB -0.097 29.276 29.460 -0.144 0.000 1.104 186 W HN -0.190 nan 8.180 nan 0.000 0.694 187 L N 1.343 122.311 121.223 -0.426 0.000 2.301 187 L HA 0.940 5.282 4.340 0.003 0.000 0.264 187 L C -0.092 176.579 176.870 -0.331 0.000 1.016 187 L CA -1.393 53.245 54.840 -0.337 0.000 0.821 187 L CB 1.770 43.612 42.059 -0.361 0.000 1.346 187 L HN -0.066 nan 8.230 nan 0.000 0.429 188 A N 0.328 122.951 122.820 -0.328 0.000 2.606 188 A HA 0.680 5.001 4.320 0.003 0.000 0.293 188 A C -0.539 176.840 177.584 -0.342 0.000 1.082 188 A CA -0.379 51.466 52.037 -0.320 0.000 0.685 188 A CB 1.761 20.584 19.000 -0.294 0.000 1.284 188 A HN 0.689 nan 8.150 nan 0.000 0.408 189 S N -0.687 114.881 115.700 -0.221 0.000 2.608 189 S HA 0.269 4.740 4.470 0.003 0.000 0.261 189 S C 0.041 174.379 174.600 -0.436 0.000 1.314 189 S CA 0.209 58.344 58.200 -0.108 0.000 0.992 189 S CB 0.088 63.355 63.200 0.113 0.000 0.935 189 S HN 0.749 nan 8.310 nan 0.000 0.564 190 W N -0.043 120.988 121.300 -0.448 0.000 3.256 190 W HA 0.284 4.946 4.660 0.002 0.000 0.269 190 W C 2.073 178.038 176.519 -0.924 0.000 1.310 190 W CA -0.203 56.703 57.345 -0.731 0.000 1.673 190 W CB -0.337 28.684 29.460 -0.731 0.000 1.115 190 W HN 0.916 nan 8.180 nan 0.000 0.686 191 E N 1.354 121.137 120.200 -0.694 0.000 2.065 191 E HA -0.291 4.060 4.350 0.003 0.000 0.201 191 E C 1.126 177.653 176.600 -0.123 0.000 1.016 191 E CA 1.867 58.091 56.400 -0.294 0.000 0.818 191 E CB 0.162 29.874 29.700 0.020 0.000 0.749 191 E HN 0.181 nan 8.360 nan 0.000 0.453 192 E N -0.762 119.373 120.200 -0.108 0.000 2.481 192 E HA 0.057 4.409 4.350 0.003 0.000 0.195 192 E C 1.101 177.691 176.600 -0.015 0.000 1.047 192 E CA 0.589 56.961 56.400 -0.047 0.000 0.867 192 E CB 0.390 30.059 29.700 -0.050 0.000 0.858 192 E HN 0.342 nan 8.360 nan 0.000 0.513 193 A N -0.085 122.715 122.820 -0.034 0.000 2.208 193 A HA 0.054 4.375 4.320 0.003 0.000 0.209 193 A C 1.141 178.849 177.584 0.207 0.000 1.161 193 A CA 0.803 52.889 52.037 0.082 0.000 0.782 193 A CB 0.202 19.186 19.000 -0.027 0.000 0.816 193 A HN 0.147 nan 8.150 nan 0.000 0.477 194 T N -1.945 112.670 114.554 0.102 0.000 2.909 194 T HA 0.391 4.743 4.350 0.003 0.000 0.299 194 T C 0.784 175.528 174.700 0.073 0.000 1.073 194 T CA 0.308 62.471 62.100 0.105 0.000 0.999 194 T CB 1.567 70.487 68.868 0.087 0.000 1.098 194 T HN 0.261 nan 8.240 nan 0.000 0.477 195 T N 0.750 115.343 114.554 0.066 0.000 3.086 195 T HA 0.381 4.733 4.350 0.003 0.000 0.250 195 T C 1.128 175.859 174.700 0.050 0.000 1.074 195 T CA 0.288 62.419 62.100 0.052 0.000 0.988 195 T CB 0.009 68.903 68.868 0.042 0.000 0.988 195 T HN 0.665 nan 8.240 nan 0.000 0.530 196 G N 1.190 110.024 108.800 0.057 0.000 2.695 196 G HA2 0.647 4.609 3.960 0.003 0.000 0.213 196 G HA3 0.647 4.609 3.960 0.003 0.000 0.213 196 G C -0.329 174.612 174.900 0.069 0.000 1.406 196 G CA -0.575 44.557 45.100 0.054 0.000 1.049 196 G HN 0.605 nan 8.290 nan 0.000 0.573 197 A N -1.396 121.465 122.820 0.068 0.000 2.306 197 A HA 0.577 4.899 4.320 0.003 0.000 0.314 197 A C -1.442 176.226 177.584 0.139 0.000 1.164 197 A CA -0.409 51.679 52.037 0.085 0.000 0.822 197 A CB 0.835 19.864 19.000 0.049 0.000 1.130 197 A HN 0.702 nan 8.150 nan 0.000 0.496 198 Y N 2.363 122.663 120.300 -0.001 0.000 2.328 198 Y HA 0.596 5.148 4.550 0.002 0.000 0.337 198 Y C -0.013 175.873 175.900 -0.023 0.000 0.966 198 Y CA -1.037 57.060 58.100 -0.005 0.000 1.136 198 Y CB 0.908 39.396 38.460 0.046 0.000 1.170 198 Y HN 0.769 nan 8.280 nan 0.000 0.470 199 R N 8.108 128.462 120.500 -0.243 0.000 2.670 199 R HA 0.742 5.084 4.340 0.003 0.000 0.289 199 R C -1.386 174.644 176.300 -0.451 0.000 0.965 199 R CA -0.844 55.053 56.100 -0.338 0.000 0.899 199 R CB 1.303 31.460 30.300 -0.239 0.000 1.173 199 R HN 0.910 nan 8.270 nan 0.000 0.456 200 M N 1.714 121.130 119.600 -0.306 0.000 2.550 200 M HA 0.563 5.045 4.480 0.003 0.000 0.292 200 M C -1.779 174.556 176.300 0.058 0.000 1.221 200 M CA -0.954 54.261 55.300 -0.142 0.000 0.873 200 M CB 2.724 35.197 32.600 -0.211 0.000 1.727 200 M HN 0.524 nan 8.290 nan 0.000 0.459 201 K N 1.524 122.033 120.400 0.183 0.000 2.525 201 K HA 0.528 4.850 4.320 0.003 0.000 0.254 201 K C -1.517 175.120 176.600 0.062 0.000 0.934 201 K CA -0.769 55.597 56.287 0.131 0.000 0.802 201 K CB 2.872 35.472 32.500 0.167 0.000 1.295 201 K HN 0.871 nan 8.250 nan 0.000 0.433 202 R N 1.936 122.425 120.500 -0.017 0.000 2.401 202 R HA 0.310 4.651 4.340 0.003 0.000 0.299 202 R C -0.071 176.108 176.300 -0.201 0.000 1.064 202 R CA 0.375 56.428 56.100 -0.079 0.000 1.000 202 R CB 0.641 30.877 30.300 -0.107 0.000 0.973 202 R HN 0.735 nan 8.270 nan 0.000 0.438 203 G N 2.625 111.321 108.800 -0.173 0.000 2.736 203 G HA2 0.481 4.443 3.960 0.003 0.000 0.229 203 G HA3 0.481 4.443 3.960 0.003 0.000 0.229 203 G C -1.177 173.463 174.900 -0.433 0.000 1.380 203 G CA -0.734 44.226 45.100 -0.233 0.000 1.040 203 G HN 0.452 nan 8.290 nan 0.000 0.568 204 F N -0.665 119.295 119.950 0.015 0.000 2.538 204 F HA 0.695 5.224 4.527 0.002 0.000 0.325 204 F C 0.819 176.633 175.800 0.024 0.000 1.066 204 F CA 0.069 58.079 58.000 0.017 0.000 0.946 204 F CB 1.693 40.694 39.000 0.002 0.000 1.199 204 F HN 1.088 nan 8.300 nan 0.000 0.473 205 G N 0.796 109.723 108.800 0.212 0.000 2.796 205 G HA2 0.063 4.025 3.960 0.003 0.000 0.571 205 G HA3 0.063 4.025 3.960 0.003 0.000 0.571 205 G C -0.375 174.593 174.900 0.113 0.000 1.370 205 G CA -0.703 44.480 45.100 0.138 0.000 0.856 205 G HN 1.085 nan 8.290 nan 0.000 0.538 206 T N -3.208 111.407 114.554 0.102 0.000 2.816 206 T HA 0.488 4.839 4.350 0.003 0.000 0.282 206 T C 1.340 176.127 174.700 0.145 0.000 0.993 206 T CA 1.007 63.177 62.100 0.116 0.000 0.994 206 T CB 1.431 70.361 68.868 0.102 0.000 1.025 206 T HN 1.389 nan 8.240 nan 0.000 0.529 207 H N 1.538 120.651 119.070 0.073 0.000 2.289 207 H HA -0.127 4.430 4.556 0.002 0.000 0.294 207 H C 2.251 177.694 175.328 0.192 0.000 1.095 207 H CA 2.765 58.877 56.048 0.108 0.000 1.256 207 H CB -0.812 28.961 29.762 0.018 0.000 1.359 207 H HN 0.782 nan 8.280 nan 0.000 0.487 208 A N 0.194 123.043 122.820 0.049 0.000 2.119 208 A HA -0.094 4.227 4.320 0.003 0.000 0.217 208 A C 1.925 179.531 177.584 0.037 0.000 1.153 208 A CA 1.398 53.449 52.037 0.023 0.000 0.692 208 A CB -0.378 18.663 19.000 0.069 0.000 0.799 208 A HN 0.852 nan 8.150 nan 0.000 0.458 209 E N -1.113 119.110 120.200 0.037 0.000 2.498 209 E HA 0.192 4.543 4.350 0.003 0.000 0.203 209 E C 1.409 178.011 176.600 0.004 0.000 1.013 209 E CA -0.114 56.300 56.400 0.024 0.000 0.927 209 E CB -0.218 29.505 29.700 0.038 0.000 1.012 209 E HN 0.547 nan 8.360 nan 0.000 0.482 210 M N 0.364 119.956 119.600 -0.013 0.000 2.108 210 M HA -0.088 4.393 4.480 0.003 0.000 0.261 210 M C 0.515 176.763 176.300 -0.087 0.000 1.066 210 M CA 1.217 56.500 55.300 -0.028 0.000 1.107 210 M CB 0.015 32.599 32.600 -0.027 0.000 1.356 210 M HN 0.139 nan 8.290 nan 0.000 0.406 211 L N 1.185 122.299 121.223 -0.181 0.000 3.073 211 L HA 0.253 4.595 4.340 0.003 0.000 0.242 211 L C -0.028 176.800 176.870 -0.069 0.000 1.317 211 L CA 0.287 55.037 54.840 -0.150 0.000 1.081 211 L CB -0.740 41.168 42.059 -0.253 0.000 1.456 211 L HN 0.278 nan 8.230 nan 0.000 0.525 212 Q N -2.414 117.359 119.800 -0.045 0.000 2.522 212 Q HA 0.659 5.001 4.340 0.003 0.000 0.285 212 Q C 0.155 176.141 176.000 -0.022 0.000 0.982 212 Q CA -0.479 55.309 55.803 -0.024 0.000 0.805 212 Q CB 1.545 30.277 28.738 -0.010 0.000 1.457 212 Q HN 0.103 nan 8.270 nan 0.000 0.394 213 G N 1.721 110.509 108.800 -0.020 0.000 2.575 213 G HA2 -0.407 3.554 3.960 0.003 0.000 0.267 213 G HA3 -0.407 3.554 3.960 0.003 0.000 0.267 213 G C 0.430 175.307 174.900 -0.038 0.000 1.264 213 G CA 0.729 45.815 45.100 -0.023 0.000 0.935 213 G HN 0.901 nan 8.290 nan 0.000 0.568 214 E N -0.504 119.671 120.200 -0.043 0.000 2.204 214 E HA 0.024 4.376 4.350 0.003 0.000 0.194 214 E C 2.697 179.241 176.600 -0.093 0.000 0.989 214 E CA 2.221 58.580 56.400 -0.068 0.000 0.824 214 E CB -0.519 29.141 29.700 -0.066 0.000 0.756 214 E HN 0.530 nan 8.360 nan 0.000 0.477 215 T N 0.923 115.441 114.554 -0.060 0.000 2.788 215 T HA -0.154 4.197 4.350 0.003 0.000 0.268 215 T C 1.635 176.303 174.700 -0.053 0.000 1.044 215 T CA 1.172 63.245 62.100 -0.046 0.000 1.139 215 T CB -0.307 68.572 68.868 0.019 0.000 0.867 215 T HN 0.166 nan 8.240 nan 0.000 0.454 216 L N 1.793 122.985 121.223 -0.051 0.000 2.046 216 L HA -0.074 4.267 4.340 0.003 0.000 0.208 216 L C 1.724 178.551 176.870 -0.072 0.000 1.077 216 L CA 1.859 56.667 54.840 -0.053 0.000 0.747 216 L CB -0.822 41.208 42.059 -0.049 0.000 0.896 216 L HN 0.033 nan 8.230 nan 0.000 0.432 217 D N -0.319 120.027 120.400 -0.090 0.000 2.104 217 D HA -0.186 4.455 4.640 0.003 0.000 0.194 217 D C 2.320 178.538 176.300 -0.137 0.000 0.994 217 D CA 1.477 55.415 54.000 -0.104 0.000 0.830 217 D CB -0.122 40.614 40.800 -0.107 0.000 0.959 217 D HN 0.406 nan 8.370 nan 0.000 0.452 218 R N 0.204 120.574 120.500 -0.216 0.000 2.062 218 R HA 0.012 4.353 4.340 0.003 0.000 0.229 218 R C 1.948 178.182 176.300 -0.109 0.000 1.128 218 R CA 0.767 56.669 56.100 -0.330 0.000 0.960 218 R CB -0.215 29.542 30.300 -0.904 0.000 0.855 218 R HN 0.166 nan 8.270 nan 0.000 0.432 219 N N 1.057 119.755 118.700 -0.003 0.000 2.223 219 N HA -0.113 4.628 4.740 0.003 0.000 0.185 219 N C 1.670 177.170 175.510 -0.016 0.000 1.016 219 N CA 1.333 54.430 53.050 0.079 0.000 0.863 219 N CB -0.219 38.319 38.487 0.086 0.000 0.983 219 N HN 0.211 nan 8.380 nan 0.000 0.429 220 A N 0.740 123.531 122.820 -0.049 0.000 1.972 220 A HA -0.023 4.298 4.320 0.003 0.000 0.219 220 A C 2.381 179.917 177.584 -0.081 0.000 1.169 220 A CA 1.844 53.838 52.037 -0.072 0.000 0.635 220 A CB -1.110 17.845 19.000 -0.074 0.000 0.810 220 A HN 0.350 nan 8.150 nan 0.000 0.446 221 G N 0.062 108.818 108.800 -0.073 0.000 2.418 221 G HA2 -0.201 3.761 3.960 0.003 0.000 0.217 221 G HA3 -0.201 3.761 3.960 0.003 0.000 0.217 221 G C 1.505 176.338 174.900 -0.111 0.000 1.158 221 G CA 1.162 46.219 45.100 -0.072 0.000 0.771 221 G HN 0.499 nan 8.290 nan 0.000 0.545 222 I N 0.276 120.760 120.570 -0.145 0.000 2.353 222 I HA -0.064 4.107 4.170 0.003 0.000 0.248 222 I C 2.647 178.435 176.117 -0.548 0.000 1.119 222 I CA 0.473 61.573 61.300 -0.334 0.000 1.417 222 I CB -0.173 37.636 38.000 -0.318 0.000 1.078 222 I HN 0.124 nan 8.210 nan 0.000 0.421 223 L N 0.248 121.279 121.223 -0.319 0.000 2.083 223 L HA -0.220 4.121 4.340 0.003 0.000 0.209 223 L C 2.508 179.307 176.870 -0.119 0.000 1.083 223 L CA 1.302 56.033 54.840 -0.181 0.000 0.752 223 L CB -0.494 41.539 42.059 -0.043 0.000 0.899 223 L HN 0.284 nan 8.230 nan 0.000 0.433 224 L N -0.558 120.596 121.223 -0.115 0.000 2.141 224 L HA -0.191 4.151 4.340 0.003 0.000 0.209 224 L C 2.494 179.355 176.870 -0.015 0.000 1.094 224 L CA 1.112 55.925 54.840 -0.045 0.000 0.763 224 L CB -0.408 41.642 42.059 -0.016 0.000 0.908 224 L HN 0.302 nan 8.230 nan 0.000 0.437 225 E N -0.327 119.823 120.200 -0.082 0.000 2.051 225 E HA -0.202 4.149 4.350 0.003 0.000 0.192 225 E C 2.163 178.826 176.600 0.106 0.000 0.991 225 E CA 1.173 57.554 56.400 -0.033 0.000 0.799 225 E CB -0.088 29.540 29.700 -0.121 0.000 0.748 225 E HN 0.291 nan 8.360 nan 0.000 0.449 226 F N 0.896 120.849 119.950 0.006 0.000 2.095 226 F HA -0.164 4.365 4.527 0.003 0.000 0.298 226 F C 2.223 178.021 175.800 -0.003 0.000 1.104 226 F CA 0.967 58.968 58.000 0.002 0.000 1.232 226 F CB -0.972 38.028 39.000 0.001 0.000 0.987 226 F HN -0.001 nan 8.300 nan 0.000 0.475 227 L N -0.278 121.048 121.223 0.170 0.000 2.083 227 L HA -0.206 4.136 4.340 0.003 0.000 0.209 227 L C 1.530 178.476 176.870 0.127 0.000 1.083 227 L CA 1.145 56.022 54.840 0.061 0.000 0.752 227 L CB -0.614 41.351 42.059 -0.158 0.000 0.899 227 L HN 0.107 nan 8.230 nan 0.000 0.433 228 N N -0.591 118.185 118.700 0.128 0.000 2.421 228 N HA 0.011 4.753 4.740 0.003 0.000 0.201 228 N C 0.033 175.602 175.510 0.098 0.000 1.198 228 N CA 0.258 53.379 53.050 0.119 0.000 0.838 228 N CB 0.029 38.574 38.487 0.095 0.000 1.011 228 N HN 0.189 nan 8.380 nan 0.000 0.463 229 T N 1.325 115.944 114.554 0.107 0.000 2.832 229 T HA 0.444 4.795 4.350 0.003 0.000 0.296 229 T C 0.595 175.338 174.700 0.072 0.000 0.968 229 T CA -0.129 62.025 62.100 0.091 0.000 1.107 229 T CB 1.238 70.167 68.868 0.102 0.000 0.916 229 T HN 0.337 nan 8.240 nan 0.000 0.517 230 Q N 1.369 121.205 119.800 0.059 0.000 2.423 230 Q HA 0.819 5.160 4.340 0.003 0.000 0.278 230 Q C -0.346 175.679 176.000 0.041 0.000 1.097 230 Q CA -0.993 54.840 55.803 0.049 0.000 0.809 230 Q CB 2.421 31.186 28.738 0.045 0.000 1.391 230 Q HN 0.779 nan 8.270 nan 0.000 0.428 231 T N 0.000 114.576 114.554 0.037 0.000 3.816 231 T HA 0.000 4.352 4.350 0.003 0.000 0.228 231 T CA 0.000 62.119 62.100 0.032 0.000 1.349 231 T CB 0.000 68.887 68.868 0.031 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658