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 3g75_1_A DATA FIRST_RESID 24 DATA SEQUENCE GLEAVRKRPG MYIGSTSERG LHHLVWEIVD NSIDEALAGY ANQIEVVIEK DATA SEQUENCE DNWIKVTDNG RGIPVDIQEK MGRPAVEVIL TXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXSSVVNA LSQDLEVYVH RNETIYHQAY KKGVPQFDLK EVGTTDKTGT DATA SEQUENCE VIRFKADGEI FTETTVYNYE TLQQRIRELA FLNKGIQITL RDERDEENVR DATA SEQUENCE EDSYHYE 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 24 G C 0.000 174.885 174.900 -0.025 0.000 0.946 24 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 25 L N 1.641 122.831 121.223 -0.055 0.000 2.599 25 L HA 0.320 4.658 4.340 -0.003 0.000 0.230 25 L C 2.591 179.397 176.870 -0.106 0.000 1.141 25 L CA 1.777 56.552 54.840 -0.109 0.000 0.877 25 L CB -0.398 41.593 42.059 -0.114 0.000 1.009 25 L HN 0.418 nan 8.230 nan 0.000 0.447 26 E N -0.140 120.024 120.200 -0.059 0.000 2.152 26 E HA -0.021 4.327 4.350 -0.003 0.000 0.192 26 E C 2.336 178.913 176.600 -0.038 0.000 0.983 26 E CA 1.053 57.426 56.400 -0.045 0.000 0.818 26 E CB -0.499 29.187 29.700 -0.023 0.000 0.758 26 E HN 0.500 nan 8.360 nan 0.000 0.467 27 A N 0.462 123.272 122.820 -0.017 0.000 1.968 27 A HA 0.098 4.417 4.320 -0.003 0.000 0.217 27 A C 2.649 180.237 177.584 0.007 0.000 1.169 27 A CA 1.470 53.527 52.037 0.034 0.000 0.638 27 A CB -0.311 18.753 19.000 0.107 0.000 0.812 27 A HN 0.439 nan 8.150 nan 0.000 0.446 28 V N 0.065 119.868 119.914 -0.185 0.000 2.407 28 V HA -0.204 3.915 4.120 -0.003 0.000 0.248 28 V C 2.192 178.120 176.094 -0.277 0.000 1.055 28 V CA 1.928 63.889 62.300 -0.565 0.000 1.049 28 V CB -0.837 30.485 31.823 -0.835 0.000 0.662 28 V HN 0.503 nan 8.190 nan 0.000 0.455 29 R N -0.488 119.910 120.500 -0.169 0.000 2.335 29 R HA 0.104 4.442 4.340 -0.003 0.000 0.223 29 R C 1.833 178.090 176.300 -0.070 0.000 0.940 29 R CA 0.210 56.241 56.100 -0.115 0.000 1.086 29 R CB 0.035 30.279 30.300 -0.094 0.000 1.073 29 R HN 0.496 nan 8.270 nan 0.000 0.504 30 K N 0.052 120.428 120.400 -0.039 0.000 2.286 30 K HA 0.162 4.480 4.320 -0.003 0.000 0.203 30 K C 0.658 177.264 176.600 0.010 0.000 1.078 30 K CA 0.455 56.735 56.287 -0.011 0.000 0.957 30 K CB 0.689 33.192 32.500 0.005 0.000 1.018 30 K HN -0.073 nan 8.250 nan 0.000 0.484 31 R N 1.379 121.920 120.500 0.068 0.000 2.886 31 R HA 0.167 4.505 4.340 -0.003 0.000 0.306 31 R C -2.334 174.078 176.300 0.187 0.000 1.300 31 R CA -1.033 55.123 56.100 0.093 0.000 1.441 31 R CB 1.037 31.390 30.300 0.089 0.000 1.328 31 R HN 0.046 nan 8.270 nan 0.000 0.629 32 P HA -0.070 nan 4.420 nan 0.000 0.250 32 P C 0.952 178.346 177.300 0.158 0.000 1.239 32 P CA 0.812 64.001 63.100 0.148 0.000 0.756 32 P CB 0.299 31.968 31.700 -0.052 0.000 1.013 33 G N -0.353 108.504 108.800 0.096 0.000 2.494 33 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.216 33 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.216 33 G C 1.452 176.350 174.900 -0.003 0.000 1.140 33 G CA 0.140 45.255 45.100 0.026 0.000 0.801 33 G HN 0.169 nan 8.290 nan 0.000 0.536 34 M N -0.473 119.095 119.600 -0.053 0.000 2.156 34 M HA 0.071 4.549 4.480 -0.003 0.000 0.264 34 M C 2.298 178.486 176.300 -0.187 0.000 1.067 34 M CA 1.085 56.267 55.300 -0.198 0.000 1.131 34 M CB -0.420 31.938 32.600 -0.403 0.000 1.368 34 M HN 0.277 nan 8.290 nan 0.000 0.416 35 Y N -0.243 120.045 120.300 -0.021 0.000 2.220 35 Y HA -0.073 4.476 4.550 -0.003 0.000 0.291 35 Y C 2.275 178.170 175.900 -0.008 0.000 1.129 35 Y CA 1.244 59.340 58.100 -0.006 0.000 1.161 35 Y CB -0.068 38.391 38.460 -0.002 0.000 0.997 35 Y HN 0.180 nan 8.280 nan 0.000 0.522 36 I N -2.120 118.532 120.570 0.138 0.000 4.197 36 I HA 0.322 4.490 4.170 -0.003 0.000 0.307 36 I C 0.316 176.393 176.117 -0.067 0.000 1.236 36 I CA 0.560 61.881 61.300 0.036 0.000 1.321 36 I CB 0.738 38.807 38.000 0.116 0.000 1.309 36 I HN 0.191 nan 8.210 nan 0.000 0.450 37 G N 2.905 111.693 108.800 -0.020 0.000 3.316 37 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.445 37 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.445 37 G C 0.031 174.925 174.900 -0.009 0.000 1.002 37 G CA 0.341 45.421 45.100 -0.033 0.000 0.818 37 G HN 1.484 nan 8.290 nan 0.000 0.404 38 S N -0.289 115.409 115.700 -0.004 0.000 3.088 38 S HA 0.161 4.630 4.470 -0.003 0.000 0.857 38 S C 0.876 175.488 174.600 0.020 0.000 1.010 38 S CA 1.045 59.249 58.200 0.007 0.000 1.289 38 S CB -1.379 61.835 63.200 0.024 0.000 0.917 38 S HN 2.618 nan 8.310 nan 0.000 0.254 39 T N 0.296 114.833 114.554 -0.029 0.000 3.278 39 T HA 0.486 4.834 4.350 -0.003 0.000 0.251 39 T C 0.928 175.667 174.700 0.065 0.000 1.039 39 T CA 0.235 62.279 62.100 -0.094 0.000 0.935 39 T CB -0.692 68.006 68.868 -0.282 0.000 1.034 39 T HN 1.473 nan 8.240 nan 0.000 0.575 40 S N 0.627 116.392 115.700 0.110 0.000 2.666 40 S HA 0.341 4.809 4.470 -0.003 0.000 0.279 40 S C 1.226 175.937 174.600 0.185 0.000 1.149 40 S CA -0.703 57.573 58.200 0.128 0.000 1.020 40 S CB 1.097 64.345 63.200 0.079 0.000 1.127 40 S HN 0.362 nan 8.310 nan 0.000 0.537 41 E N 0.457 120.746 120.200 0.148 0.000 2.130 41 E HA -0.280 4.068 4.350 -0.003 0.000 0.196 41 E C 2.021 178.785 176.600 0.274 0.000 0.998 41 E CA 1.353 57.860 56.400 0.178 0.000 0.806 41 E CB -0.121 29.670 29.700 0.150 0.000 0.738 41 E HN 0.594 nan 8.360 nan 0.000 0.459 42 R N -0.116 120.511 120.500 0.210 0.000 2.235 42 R HA 0.001 4.339 4.340 -0.003 0.000 0.213 42 R C 1.978 178.441 176.300 0.271 0.000 1.059 42 R CA 1.536 57.771 56.100 0.225 0.000 0.997 42 R CB -0.560 29.825 30.300 0.141 0.000 0.884 42 R HN 0.211 nan 8.270 nan 0.000 0.462 43 G N 0.065 109.019 108.800 0.257 0.000 2.539 43 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.215 43 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.215 43 G C 1.170 176.260 174.900 0.316 0.000 1.141 43 G CA 0.337 45.619 45.100 0.304 0.000 0.806 43 G HN 0.320 nan 8.290 nan 0.000 0.533 44 L N 0.441 121.762 121.223 0.163 0.000 2.017 44 L HA 0.021 4.359 4.340 -0.003 0.000 0.208 44 L C 2.435 179.258 176.870 -0.078 0.000 1.073 44 L CA 1.934 56.630 54.840 -0.241 0.000 0.745 44 L CB -0.611 41.219 42.059 -0.381 0.000 0.894 44 L HN 0.296 nan 8.230 nan 0.000 0.432 45 H N -2.860 116.260 119.070 0.084 0.000 2.524 45 H HA -0.070 4.484 4.556 -0.003 0.000 0.282 45 H C 1.708 177.003 175.328 -0.055 0.000 1.016 45 H CA 1.246 57.339 56.048 0.075 0.000 1.270 45 H CB -0.116 29.754 29.762 0.180 0.000 1.394 45 H HN 0.541 nan 8.280 nan 0.000 0.568 46 H N -0.027 119.134 119.070 0.151 0.000 2.529 46 H HA 0.045 4.600 4.556 -0.003 0.000 0.277 46 H C 1.735 177.090 175.328 0.045 0.000 0.999 46 H CA 0.461 56.628 56.048 0.198 0.000 1.256 46 H CB 0.031 29.940 29.762 0.245 0.000 1.402 46 H HN 0.235 nan 8.280 nan 0.000 0.566 47 L N -0.628 120.612 121.223 0.029 0.000 2.012 47 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 47 L C 2.266 179.028 176.870 -0.180 0.000 1.073 47 L CA 1.152 55.926 54.840 -0.109 0.000 0.748 47 L CB -0.543 41.431 42.059 -0.141 0.000 0.891 47 L HN 0.215 nan 8.230 nan 0.000 0.431 48 V N -1.102 118.662 119.914 -0.250 0.000 2.295 48 V HA -0.283 3.836 4.120 -0.003 0.000 0.246 48 V C 2.070 177.939 176.094 -0.375 0.000 1.049 48 V CA 2.030 64.098 62.300 -0.385 0.000 1.024 48 V CB -0.797 30.535 31.823 -0.817 0.000 0.648 48 V HN 0.522 nan 8.190 nan 0.000 0.447 49 W N -0.324 120.935 121.300 -0.068 0.000 2.465 49 W HA -0.039 4.619 4.660 -0.003 0.000 0.268 49 W C 2.458 178.880 176.519 -0.162 0.000 1.242 49 W CA 0.139 57.409 57.345 -0.125 0.000 1.248 49 W CB -0.173 29.175 29.460 -0.186 0.000 1.118 49 W HN 0.169 nan 8.180 nan 0.000 0.587 50 E N 0.612 120.774 120.200 -0.064 0.000 2.031 50 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 50 E C 2.115 178.703 176.600 -0.020 0.000 0.994 50 E CA 1.192 57.553 56.400 -0.065 0.000 0.800 50 E CB -0.541 29.097 29.700 -0.104 0.000 0.752 50 E HN 0.213 nan 8.360 nan 0.000 0.447 51 I N 0.738 121.290 120.570 -0.030 0.000 2.252 51 I HA -0.168 4.001 4.170 -0.003 0.000 0.245 51 I C 2.541 178.690 176.117 0.052 0.000 1.102 51 I CA 0.672 61.977 61.300 0.009 0.000 1.385 51 I CB -1.306 36.723 38.000 0.048 0.000 1.064 51 I HN -0.080 nan 8.210 nan 0.000 0.414 52 V N 1.292 121.254 119.914 0.079 0.000 2.392 52 V HA -0.276 3.842 4.120 -0.003 0.000 0.249 52 V C 2.187 178.350 176.094 0.115 0.000 1.059 52 V CA 1.823 64.198 62.300 0.124 0.000 1.051 52 V CB -0.749 31.212 31.823 0.229 0.000 0.658 52 V HN 0.300 nan 8.190 nan 0.000 0.455 53 D N 0.583 121.047 120.400 0.107 0.000 2.172 53 D HA -0.174 4.464 4.640 -0.003 0.000 0.196 53 D C 1.958 178.292 176.300 0.058 0.000 0.999 53 D CA 1.512 55.556 54.000 0.074 0.000 0.856 53 D CB -0.411 40.423 40.800 0.056 0.000 0.934 53 D HN 0.485 nan 8.370 nan 0.000 0.453 54 N N -0.243 118.488 118.700 0.052 0.000 2.188 54 N HA -0.069 4.669 4.740 -0.003 0.000 0.184 54 N C 1.716 177.259 175.510 0.054 0.000 1.018 54 N CA 0.788 53.865 53.050 0.045 0.000 0.858 54 N CB -0.390 38.118 38.487 0.035 0.000 0.989 54 N HN 0.013 nan 8.380 nan 0.000 0.426 55 S N 0.535 116.273 115.700 0.063 0.000 2.428 55 S HA 0.109 4.577 4.470 -0.003 0.000 0.230 55 S C 1.806 176.447 174.600 0.069 0.000 1.014 55 S CA 0.293 58.533 58.200 0.067 0.000 0.957 55 S CB -0.020 63.222 63.200 0.070 0.000 0.784 55 S HN 0.222 nan 8.310 nan 0.000 0.499 56 I N 2.442 123.052 120.570 0.067 0.000 2.286 56 I HA -0.152 4.016 4.170 -0.003 0.000 0.248 56 I C 1.853 178.002 176.117 0.054 0.000 1.115 56 I CA 1.271 62.607 61.300 0.059 0.000 1.392 56 I CB -1.234 36.797 38.000 0.052 0.000 1.065 56 I HN 0.228 nan 8.210 nan 0.000 0.418 57 D N 1.020 121.453 120.400 0.054 0.000 2.092 57 D HA -0.192 4.447 4.640 -0.003 0.000 0.193 57 D C 2.055 178.401 176.300 0.076 0.000 0.994 57 D CA 1.154 55.187 54.000 0.055 0.000 0.828 57 D CB -0.176 40.653 40.800 0.050 0.000 0.963 57 D HN 0.286 nan 8.370 nan 0.000 0.450 58 E N 0.741 120.993 120.200 0.086 0.000 2.118 58 E HA -0.138 4.210 4.350 -0.003 0.000 0.195 58 E C 2.076 178.753 176.600 0.128 0.000 0.992 58 E CA 0.825 57.300 56.400 0.124 0.000 0.804 58 E CB -0.278 29.486 29.700 0.107 0.000 0.741 58 E HN 0.228 nan 8.360 nan 0.000 0.458 59 A N 1.108 123.980 122.820 0.087 0.000 1.865 59 A HA -0.167 4.152 4.320 -0.003 0.000 0.217 59 A C 2.413 180.021 177.584 0.041 0.000 1.191 59 A CA 1.374 53.450 52.037 0.064 0.000 0.623 59 A CB -0.869 18.165 19.000 0.058 0.000 0.826 59 A HN 0.216 nan 8.150 nan 0.000 0.444 60 L N -0.709 120.538 121.223 0.040 0.000 2.127 60 L HA -0.208 4.130 4.340 -0.003 0.000 0.211 60 L C 2.914 179.793 176.870 0.016 0.000 1.089 60 L CA 1.087 55.940 54.840 0.022 0.000 0.757 60 L CB -0.374 41.699 42.059 0.024 0.000 0.899 60 L HN 0.446 nan 8.230 nan 0.000 0.434 61 A N -0.855 121.995 122.820 0.051 0.000 2.016 61 A HA 0.252 4.570 4.320 -0.003 0.000 0.217 61 A C 1.756 179.274 177.584 -0.110 0.000 1.162 61 A CA 1.076 53.149 52.037 0.060 0.000 0.662 61 A CB -0.239 18.891 19.000 0.216 0.000 0.812 61 A HN 0.506 nan 8.150 nan 0.000 0.450 62 G N -3.237 105.473 108.800 -0.151 0.000 2.151 62 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.140 62 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.140 62 G C 0.284 174.900 174.900 -0.473 0.000 1.020 62 G CA 0.327 45.233 45.100 -0.324 0.000 0.688 62 G HN 0.450 nan 8.290 nan 0.000 0.500 63 Y N -0.058 120.256 120.300 0.023 0.000 2.589 63 Y HA 0.657 5.205 4.550 -0.003 0.000 0.271 63 Y C 1.821 177.735 175.900 0.024 0.000 1.107 63 Y CA 0.396 58.511 58.100 0.024 0.000 1.273 63 Y CB 0.456 38.931 38.460 0.025 0.000 1.266 63 Y HN 0.509 nan 8.280 nan 0.000 0.504 64 A N 1.620 124.538 122.820 0.163 0.000 2.310 64 A HA 0.382 4.700 4.320 -0.003 0.000 0.299 64 A C 0.501 178.126 177.584 0.068 0.000 1.147 64 A CA -0.105 51.993 52.037 0.103 0.000 0.818 64 A CB -0.051 19.006 19.000 0.094 0.000 1.096 64 A HN 0.609 nan 8.150 nan 0.000 0.495 65 N N 0.659 119.392 118.700 0.054 0.000 2.082 65 N HA 0.114 4.852 4.740 -0.003 0.000 0.228 65 N C -0.239 175.287 175.510 0.028 0.000 1.341 65 N CA -0.152 52.928 53.050 0.049 0.000 0.873 65 N CB 0.608 39.125 38.487 0.049 0.000 1.137 65 N HN 0.661 nan 8.380 nan 0.000 0.505 66 Q N 1.118 120.930 119.800 0.020 0.000 2.315 66 Q HA 0.575 4.913 4.340 -0.003 0.000 0.273 66 Q C -2.016 173.993 176.000 0.015 0.000 1.053 66 Q CA -0.569 55.231 55.803 -0.005 0.000 0.817 66 Q CB 2.307 31.029 28.738 -0.026 0.000 1.326 66 Q HN 0.249 nan 8.270 nan 0.000 0.423 67 I N 2.265 122.847 120.570 0.020 0.000 2.644 67 I HA 0.385 4.553 4.170 -0.003 0.000 0.291 67 I C -1.197 174.941 176.117 0.036 0.000 1.180 67 I CA -0.545 60.777 61.300 0.037 0.000 1.040 67 I CB 2.460 40.497 38.000 0.061 0.000 1.255 67 I HN 0.609 nan 8.210 nan 0.000 0.422 68 E N 5.183 125.400 120.200 0.028 0.000 2.272 68 E HA 0.658 5.006 4.350 -0.003 0.000 0.269 68 E C -1.906 174.702 176.600 0.014 0.000 0.877 68 E CA -0.616 55.797 56.400 0.021 0.000 0.755 68 E CB 2.890 32.592 29.700 0.003 0.000 1.192 68 E HN 0.332 nan 8.360 nan 0.000 0.422 69 V N 4.280 124.200 119.914 0.009 0.000 2.487 69 V HA 0.407 4.525 4.120 -0.003 0.000 0.298 69 V C -0.537 175.533 176.094 -0.040 0.000 1.028 69 V CA -0.715 61.567 62.300 -0.030 0.000 0.860 69 V CB 1.706 33.500 31.823 -0.048 0.000 0.991 69 V HN 0.470 nan 8.190 nan 0.000 0.427 70 V N 5.931 125.804 119.914 -0.068 0.000 2.604 70 V HA 0.532 4.650 4.120 -0.003 0.000 0.305 70 V C -0.427 175.599 176.094 -0.113 0.000 1.043 70 V CA -0.654 61.612 62.300 -0.057 0.000 0.888 70 V CB 2.029 33.830 31.823 -0.037 0.000 0.995 70 V HN 0.706 nan 8.190 nan 0.000 0.429 71 I N 4.248 124.767 120.570 -0.085 0.000 2.291 71 I HA 0.307 4.475 4.170 -0.003 0.000 0.292 71 I C 0.716 176.821 176.117 -0.021 0.000 1.064 71 I CA 0.323 61.559 61.300 -0.106 0.000 1.269 71 I CB 0.318 38.281 38.000 -0.062 0.000 1.418 71 I HN 0.662 nan 8.210 nan 0.000 0.485 72 E N 4.177 124.373 120.200 -0.008 0.000 2.561 72 E HA 0.499 4.847 4.350 -0.003 0.000 0.254 72 E C 0.345 176.985 176.600 0.066 0.000 1.213 72 E CA -1.047 55.364 56.400 0.018 0.000 0.995 72 E CB 0.306 30.003 29.700 -0.005 0.000 1.233 72 E HN 0.487 nan 8.360 nan 0.000 0.556 73 K N 1.209 121.634 120.400 0.042 0.000 2.436 73 K HA -0.024 4.294 4.320 -0.003 0.000 0.275 73 K C 0.342 177.040 176.600 0.163 0.000 0.999 73 K CA 0.675 57.001 56.287 0.066 0.000 0.980 73 K CB -0.305 32.205 32.500 0.017 0.000 0.919 73 K HN 0.809 nan 8.250 nan 0.000 0.484 74 D N 0.177 120.673 120.400 0.159 0.000 3.079 74 D HA -0.222 4.417 4.640 -0.003 0.000 0.214 74 D C -0.228 176.202 176.300 0.217 0.000 1.145 74 D CA 1.755 55.877 54.000 0.203 0.000 0.958 74 D CB -1.815 39.161 40.800 0.292 0.000 1.117 74 D HN 0.979 nan 8.370 nan 0.000 0.416 75 N N -1.741 117.080 118.700 0.202 0.000 2.758 75 N HA -0.224 4.514 4.740 -0.003 0.000 0.248 75 N C -0.633 174.974 175.510 0.162 0.000 1.076 75 N CA 1.062 54.234 53.050 0.203 0.000 0.696 75 N CB -1.268 37.316 38.487 0.161 0.000 0.979 75 N HN 0.448 nan 8.380 nan 0.000 0.550 76 W N 0.454 121.724 121.300 -0.050 0.000 2.049 76 W HA 0.506 5.164 4.660 -0.003 0.000 0.356 76 W C 0.945 177.253 176.519 -0.353 0.000 1.323 76 W CA -0.054 57.189 57.345 -0.170 0.000 1.336 76 W CB 0.407 29.796 29.460 -0.117 0.000 1.176 76 W HN -0.038 nan 8.180 nan 0.000 0.623 77 I N 1.751 122.090 120.570 -0.385 0.000 2.534 77 I HA 0.205 4.373 4.170 -0.003 0.000 0.288 77 I C -0.674 175.215 176.117 -0.380 0.000 1.077 77 I CA -1.250 59.692 61.300 -0.597 0.000 1.051 77 I CB 1.751 39.066 38.000 -1.142 0.000 1.234 77 I HN 0.321 nan 8.210 nan 0.000 0.425 78 K N 5.743 126.028 120.400 -0.193 0.000 2.358 78 K HA 0.679 4.998 4.320 -0.003 0.000 0.260 78 K C -1.561 175.019 176.600 -0.034 0.000 0.956 78 K CA -0.431 55.819 56.287 -0.061 0.000 0.834 78 K CB 1.892 34.379 32.500 -0.021 0.000 1.102 78 K HN 0.400 nan 8.250 nan 0.000 0.431 79 V N 3.187 123.117 119.914 0.027 0.000 2.459 79 V HA 0.473 4.592 4.120 -0.003 0.000 0.295 79 V C -0.516 175.613 176.094 0.058 0.000 1.029 79 V CA -0.595 61.730 62.300 0.040 0.000 0.874 79 V CB 1.833 33.697 31.823 0.068 0.000 0.985 79 V HN 0.852 nan 8.190 nan 0.000 0.438 80 T N 3.826 118.403 114.554 0.039 0.000 2.921 80 T HA 0.602 4.951 4.350 -0.003 0.000 0.297 80 T C -1.054 173.660 174.700 0.024 0.000 1.013 80 T CA -0.676 61.443 62.100 0.031 0.000 0.990 80 T CB 1.654 70.524 68.868 0.004 0.000 1.023 80 T HN 0.986 nan 8.240 nan 0.000 0.447 81 D N 0.409 120.824 120.400 0.025 0.000 2.531 81 D HA 0.332 4.970 4.640 -0.003 0.000 0.244 81 D C 0.040 176.345 176.300 0.008 0.000 1.090 81 D CA -1.046 52.968 54.000 0.024 0.000 0.989 81 D CB 0.856 41.684 40.800 0.046 0.000 1.433 81 D HN 0.510 nan 8.370 nan 0.000 0.492 82 N N -0.533 118.176 118.700 0.016 0.000 2.389 82 N HA 0.240 4.978 4.740 -0.003 0.000 0.260 82 N C 0.629 176.169 175.510 0.050 0.000 1.191 82 N CA -0.959 52.099 53.050 0.012 0.000 0.885 82 N CB 0.723 39.213 38.487 0.004 0.000 1.162 82 N HN 0.420 nan 8.380 nan 0.000 0.512 83 G N 1.489 110.327 108.800 0.064 0.000 2.441 83 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.258 83 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.258 83 G C 0.863 175.795 174.900 0.053 0.000 1.487 83 G CA -0.422 44.733 45.100 0.091 0.000 1.058 83 G HN 0.257 nan 8.290 nan 0.000 0.552 84 R N -0.428 120.069 120.500 -0.004 0.000 2.240 84 R HA 0.301 4.639 4.340 -0.003 0.000 0.203 84 R C 1.089 177.385 176.300 -0.007 0.000 1.011 84 R CA 0.646 56.706 56.100 -0.066 0.000 1.007 84 R CB -0.070 30.089 30.300 -0.235 0.000 0.911 84 R HN 0.935 nan 8.270 nan 0.000 0.468 85 G N 1.662 110.476 108.800 0.024 0.000 2.895 85 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.686 85 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.686 85 G C -0.253 174.661 174.900 0.023 0.000 1.108 85 G CA -0.980 44.154 45.100 0.057 0.000 0.761 85 G HN 0.113 nan 8.290 nan 0.000 0.611 86 I N 3.094 123.683 120.570 0.033 0.000 2.880 86 I HA 0.043 4.212 4.170 -0.003 0.000 0.296 86 I C -1.394 174.707 176.117 -0.027 0.000 1.220 86 I CA -0.831 60.472 61.300 0.004 0.000 1.435 86 I CB 0.391 38.399 38.000 0.014 0.000 1.339 86 I HN 0.260 nan 8.210 nan 0.000 0.583 87 P HA -0.030 nan 4.420 nan 0.000 0.268 87 P C 0.575 177.811 177.300 -0.106 0.000 1.204 87 P CA -0.002 63.057 63.100 -0.068 0.000 0.768 87 P CB 0.715 32.383 31.700 -0.052 0.000 0.842 88 V N -0.061 119.754 119.914 -0.165 0.000 3.635 88 V HA 0.090 4.208 4.120 -0.003 0.000 0.266 88 V C 0.485 176.473 176.094 -0.177 0.000 1.316 88 V CA 0.021 62.169 62.300 -0.253 0.000 1.060 88 V CB -0.828 30.643 31.823 -0.586 0.000 0.820 88 V HN 0.448 nan 8.190 nan 0.000 0.447 89 D N 1.868 122.198 120.400 -0.117 0.000 2.548 89 D HA -0.071 4.567 4.640 -0.003 0.000 0.231 89 D C 0.174 176.442 176.300 -0.053 0.000 1.142 89 D CA 0.055 54.013 54.000 -0.069 0.000 0.866 89 D CB 0.856 41.629 40.800 -0.045 0.000 1.190 89 D HN 0.199 nan 8.370 nan 0.000 0.469 90 I N 1.486 122.034 120.570 -0.035 0.000 2.556 90 I HA -0.040 4.128 4.170 -0.003 0.000 0.284 90 I C 1.065 177.172 176.117 -0.018 0.000 1.114 90 I CA -0.096 61.190 61.300 -0.024 0.000 1.418 90 I CB 0.616 38.608 38.000 -0.012 0.000 1.394 90 I HN 0.347 nan 8.210 nan 0.000 0.552 91 Q N 4.572 124.362 119.800 -0.016 0.000 2.256 91 Q HA 0.282 4.620 4.340 -0.003 0.000 0.232 91 Q C 0.914 176.909 176.000 -0.008 0.000 0.965 91 Q CA -0.109 55.687 55.803 -0.013 0.000 0.908 91 Q CB 0.631 29.361 28.738 -0.013 0.000 1.209 91 Q HN 0.716 nan 8.270 nan 0.000 0.489 92 E N 0.224 120.421 120.200 -0.006 0.000 2.474 92 E HA 0.051 4.399 4.350 -0.003 0.000 0.195 92 E C 1.507 178.105 176.600 -0.003 0.000 1.039 92 E CA 1.010 57.408 56.400 -0.004 0.000 0.881 92 E CB -0.380 29.318 29.700 -0.003 0.000 0.970 92 E HN 0.576 nan 8.360 nan 0.000 0.486 93 K N 0.170 120.568 120.400 -0.003 0.000 2.262 93 K HA 0.316 4.634 4.320 -0.003 0.000 0.200 93 K C 1.897 178.495 176.600 -0.002 0.000 1.049 93 K CA 1.371 57.656 56.287 -0.002 0.000 0.979 93 K CB -0.002 32.497 32.500 -0.003 0.000 0.773 93 K HN 0.605 nan 8.250 nan 0.000 0.474 94 M N -4.060 115.539 119.600 -0.003 0.000 2.227 94 M HA 0.307 4.785 4.480 -0.003 0.000 0.422 94 M C 1.055 177.354 176.300 -0.002 0.000 0.947 94 M CA 0.963 56.262 55.300 -0.002 0.000 1.034 94 M CB -0.146 32.453 32.600 -0.002 0.000 2.060 94 M HN 0.794 nan 8.290 nan 0.000 0.689 95 G N 2.450 111.248 108.800 -0.003 0.000 2.155 95 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.257 95 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.257 95 G C -0.281 174.616 174.900 -0.004 0.000 0.983 95 G CA 0.403 45.501 45.100 -0.003 0.000 0.676 95 G HN 0.517 nan 8.290 nan 0.000 0.528 96 R N 0.222 120.718 120.500 -0.007 0.000 2.404 96 R HA 0.497 4.836 4.340 -0.003 0.000 0.291 96 R C -2.426 173.864 176.300 -0.018 0.000 1.025 96 R CA -2.680 53.414 56.100 -0.009 0.000 0.991 96 R CB 0.232 30.528 30.300 -0.007 0.000 1.053 96 R HN 0.091 nan 8.270 nan 0.000 0.479 97 P HA -0.036 nan 4.420 nan 0.000 0.267 97 P C 0.260 177.535 177.300 -0.042 0.000 1.201 97 P CA 0.275 63.348 63.100 -0.046 0.000 0.775 97 P CB 0.536 32.199 31.700 -0.063 0.000 0.854 98 A N 2.872 125.661 122.820 -0.053 0.000 1.883 98 A HA -0.185 4.134 4.320 -0.003 0.000 0.217 98 A C 2.163 179.725 177.584 -0.038 0.000 1.186 98 A CA 2.213 54.225 52.037 -0.043 0.000 0.624 98 A CB -1.716 17.256 19.000 -0.048 0.000 0.822 98 A HN 0.477 nan 8.150 nan 0.000 0.444 99 V N 0.300 120.186 119.914 -0.048 0.000 2.469 99 V HA -0.267 3.851 4.120 -0.003 0.000 0.251 99 V C 2.265 178.357 176.094 -0.003 0.000 1.064 99 V CA 2.951 65.234 62.300 -0.028 0.000 1.066 99 V CB -0.435 31.368 31.823 -0.034 0.000 0.667 99 V HN 0.798 nan 8.190 nan 0.000 0.461 100 E N -0.490 119.713 120.200 0.005 0.000 2.076 100 E HA -0.136 4.212 4.350 -0.003 0.000 0.190 100 E C 2.139 178.747 176.600 0.013 0.000 0.979 100 E CA 1.562 57.988 56.400 0.042 0.000 0.807 100 E CB -0.026 29.692 29.700 0.030 0.000 0.761 100 E HN 0.520 nan 8.360 nan 0.000 0.454 101 V N 1.628 121.538 119.914 -0.006 0.000 2.392 101 V HA -0.284 3.834 4.120 -0.003 0.000 0.249 101 V C 2.391 178.470 176.094 -0.025 0.000 1.059 101 V CA 1.684 63.976 62.300 -0.013 0.000 1.051 101 V CB -0.443 31.371 31.823 -0.015 0.000 0.658 101 V HN 0.355 nan 8.190 nan 0.000 0.455 102 I N -0.849 119.703 120.570 -0.030 0.000 2.233 102 I HA -0.173 3.995 4.170 -0.003 0.000 0.243 102 I C 2.277 178.350 176.117 -0.074 0.000 1.093 102 I CA 1.359 62.633 61.300 -0.042 0.000 1.380 102 I CB -0.234 37.745 38.000 -0.035 0.000 1.067 102 I HN 0.237 nan 8.210 nan 0.000 0.413 103 L N 0.481 121.643 121.223 -0.102 0.000 2.141 103 L HA -0.079 4.259 4.340 -0.003 0.000 0.209 103 L C 1.714 178.444 176.870 -0.233 0.000 1.094 103 L CA 0.780 55.491 54.840 -0.215 0.000 0.763 103 L CB -0.882 40.962 42.059 -0.360 0.000 0.908 103 L HN 0.438 nan 8.230 nan 0.000 0.437 129 S N 1.454 117.078 115.700 -0.127 0.000 2.438 129 S HA 0.504 4.972 4.470 -0.003 0.000 0.293 129 S C 1.524 176.034 174.600 -0.151 0.000 1.141 129 S CA -0.485 57.634 58.200 -0.135 0.000 1.080 129 S CB 0.891 63.983 63.200 -0.179 0.000 0.978 129 S HN 0.117 nan 8.310 nan 0.000 0.479 130 V N 6.127 125.972 119.914 -0.115 0.000 2.231 130 V HA -0.190 3.929 4.120 -0.003 0.000 0.248 130 V C 2.393 178.397 176.094 -0.149 0.000 1.054 130 V CA 2.411 64.633 62.300 -0.129 0.000 1.015 130 V CB -0.852 30.957 31.823 -0.023 0.000 0.638 130 V HN 0.849 nan 8.190 nan 0.000 0.444 131 V N 0.676 120.486 119.914 -0.174 0.000 2.317 131 V HA -0.342 3.776 4.120 -0.003 0.000 0.251 131 V C 2.351 178.264 176.094 -0.302 0.000 1.065 131 V CA 2.611 64.733 62.300 -0.297 0.000 1.049 131 V CB -1.051 30.502 31.823 -0.450 0.000 0.651 131 V HN 0.661 nan 8.190 nan 0.000 0.450 132 N N 0.186 118.725 118.700 -0.268 0.000 2.188 132 N HA -0.082 4.656 4.740 -0.003 0.000 0.184 132 N C 1.733 177.133 175.510 -0.183 0.000 1.018 132 N CA 1.553 54.448 53.050 -0.258 0.000 0.858 132 N CB -0.281 38.002 38.487 -0.341 0.000 0.989 132 N HN 0.438 nan 8.380 nan 0.000 0.426 133 A N 0.543 123.260 122.820 -0.172 0.000 1.877 133 A HA -0.015 4.304 4.320 -0.003 0.000 0.216 133 A C 1.973 179.496 177.584 -0.102 0.000 1.186 133 A CA 1.003 52.955 52.037 -0.143 0.000 0.620 133 A CB -0.685 18.202 19.000 -0.189 0.000 0.822 133 A HN 0.345 nan 8.150 nan 0.000 0.443 134 L N 0.211 121.385 121.223 -0.082 0.000 2.612 134 L HA 0.119 4.457 4.340 -0.003 0.000 0.230 134 L C 0.063 176.972 176.870 0.065 0.000 1.140 134 L CA -0.255 54.596 54.840 0.019 0.000 0.896 134 L CB -0.161 41.972 42.059 0.123 0.000 1.065 134 L HN 0.101 nan 8.230 nan 0.000 0.447 135 S N 0.008 115.690 115.700 -0.031 0.000 2.489 135 S HA 0.166 4.634 4.470 -0.003 0.000 0.291 135 S C 0.921 175.508 174.600 -0.022 0.000 1.151 135 S CA -0.686 57.498 58.200 -0.027 0.000 1.082 135 S CB 1.870 65.031 63.200 -0.064 0.000 1.019 135 S HN 0.323 nan 8.310 nan 0.000 0.492 136 Q N 1.637 121.417 119.800 -0.034 0.000 2.187 136 Q HA 0.124 4.462 4.340 -0.003 0.000 0.199 136 Q C -0.510 175.483 176.000 -0.013 0.000 0.957 136 Q CA 0.896 56.684 55.803 -0.024 0.000 0.857 136 Q CB 0.154 28.873 28.738 -0.031 0.000 0.929 136 Q HN 0.501 nan 8.270 nan 0.000 0.453 137 D N 0.444 120.806 120.400 -0.063 0.000 2.671 137 D HA 0.544 5.182 4.640 -0.003 0.000 0.232 137 D C -1.576 174.771 176.300 0.079 0.000 1.114 137 D CA -0.533 53.492 54.000 0.042 0.000 0.858 137 D CB 2.696 43.575 40.800 0.132 0.000 1.544 137 D HN 0.142 nan 8.370 nan 0.000 0.471 138 L N 0.782 122.140 121.223 0.225 0.000 2.513 138 L HA 0.392 4.730 4.340 -0.003 0.000 0.261 138 L C -1.527 175.564 176.870 0.369 0.000 0.945 138 L CA -0.379 54.636 54.840 0.292 0.000 0.848 138 L CB 2.355 44.501 42.059 0.146 0.000 1.334 138 L HN 0.308 nan 8.230 nan 0.000 0.407 139 E N 3.060 123.479 120.200 0.364 0.000 2.312 139 E HA 0.661 5.009 4.350 -0.003 0.000 0.267 139 E C -1.686 175.047 176.600 0.222 0.000 0.894 139 E CA -0.825 55.737 56.400 0.271 0.000 0.773 139 E CB 3.416 33.314 29.700 0.330 0.000 1.241 139 E HN 0.323 nan 8.360 nan 0.000 0.432 140 V N 2.872 122.832 119.914 0.076 0.000 2.760 140 V HA 0.499 4.618 4.120 -0.003 0.000 0.309 140 V C -2.024 174.041 176.094 -0.049 0.000 1.077 140 V CA -0.482 61.879 62.300 0.102 0.000 0.910 140 V CB 1.118 33.020 31.823 0.133 0.000 1.008 140 V HN 0.624 nan 8.190 nan 0.000 0.424 141 Y N 4.219 124.689 120.300 0.283 0.000 2.376 141 Y HA 0.753 5.301 4.550 -0.002 0.000 0.340 141 Y C -0.102 175.969 175.900 0.286 0.000 0.965 141 Y CA -0.832 57.438 58.100 0.283 0.000 1.078 141 Y CB 2.370 40.975 38.460 0.242 0.000 1.193 141 Y HN 0.445 nan 8.280 nan 0.000 0.452 142 V N 3.499 123.659 119.914 0.410 0.000 2.588 142 V HA 0.336 4.454 4.120 -0.003 0.000 0.304 142 V C -0.693 175.636 176.094 0.392 0.000 1.042 142 V CA -0.937 61.593 62.300 0.382 0.000 0.877 142 V CB 1.590 33.568 31.823 0.259 0.000 0.996 142 V HN 0.767 nan 8.190 nan 0.000 0.425 143 H N 5.469 124.654 119.070 0.191 0.000 2.581 143 H HA 0.643 5.198 4.556 -0.003 0.000 0.308 143 H C -0.285 175.133 175.328 0.149 0.000 1.040 143 H CA -0.582 55.559 56.048 0.156 0.000 1.231 143 H CB 1.384 31.205 29.762 0.098 0.000 1.396 143 H HN 0.416 nan 8.280 nan 0.000 0.467 144 R N 2.255 122.918 120.500 0.271 0.000 2.594 144 R HA 0.050 4.388 4.340 -0.003 0.000 0.265 144 R C -0.497 175.944 176.300 0.235 0.000 1.070 144 R CA -0.795 55.444 56.100 0.232 0.000 0.909 144 R CB 1.348 31.782 30.300 0.224 0.000 1.243 144 R HN 0.792 nan 8.270 nan 0.000 0.455 145 N N 2.149 120.940 118.700 0.151 0.000 2.725 145 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 145 N C -0.840 174.719 175.510 0.082 0.000 1.103 145 N CA 1.684 54.807 53.050 0.121 0.000 0.707 145 N CB -0.764 37.825 38.487 0.170 0.000 1.043 145 N HN 0.851 nan 8.380 nan 0.000 0.553 146 E N -3.432 116.809 120.200 0.069 0.000 3.070 146 E HA -0.195 4.153 4.350 -0.003 0.000 0.285 146 E C -0.435 176.154 176.600 -0.018 0.000 0.972 146 E CA 1.669 58.088 56.400 0.033 0.000 0.915 146 E CB -1.557 28.156 29.700 0.021 0.000 1.466 146 E HN 0.610 nan 8.360 nan 0.000 0.432 147 T N -0.425 114.105 114.554 -0.041 0.000 2.901 147 T HA 0.744 5.092 4.350 -0.003 0.000 0.293 147 T C -0.046 174.489 174.700 -0.274 0.000 1.084 147 T CA -0.699 61.269 62.100 -0.221 0.000 1.008 147 T CB 1.514 70.115 68.868 -0.444 0.000 1.170 147 T HN 0.088 nan 8.240 nan 0.000 0.509 148 I N 2.430 122.769 120.570 -0.385 0.000 2.437 148 I HA 0.359 4.527 4.170 -0.003 0.000 0.279 148 I C -1.090 174.902 176.117 -0.210 0.000 1.028 148 I CA -0.728 60.377 61.300 -0.324 0.000 1.142 148 I CB 0.640 38.434 38.000 -0.344 0.000 1.266 148 I HN 0.571 nan 8.210 nan 0.000 0.461 149 Y N 4.504 124.825 120.300 0.036 0.000 2.403 149 Y HA 0.488 5.036 4.550 -0.003 0.000 0.323 149 Y C 0.386 176.378 175.900 0.154 0.000 1.226 149 Y CA -0.365 57.787 58.100 0.087 0.000 1.235 149 Y CB 1.090 39.587 38.460 0.062 0.000 1.248 149 Y HN 0.450 nan 8.280 nan 0.000 0.489 150 H N 1.798 120.970 119.070 0.171 0.000 3.029 150 H HA 0.349 4.903 4.556 -0.003 0.000 0.358 150 H C -1.883 173.466 175.328 0.034 0.000 1.129 150 H CA -0.627 55.421 56.048 -0.000 0.000 1.230 150 H CB 2.134 31.872 29.762 -0.041 0.000 1.827 150 H HN 0.846 nan 8.280 nan 0.000 0.530 151 Q N 3.210 122.600 119.800 -0.683 0.000 2.456 151 Q HA 0.743 5.081 4.340 -0.003 0.000 0.284 151 Q C -2.157 173.194 176.000 -1.083 0.000 1.061 151 Q CA -0.793 54.456 55.803 -0.924 0.000 0.799 151 Q CB 2.823 31.214 28.738 -0.578 0.000 1.445 151 Q HN 0.722 nan 8.270 nan 0.000 0.411 152 A N 1.812 123.787 122.820 -1.409 0.000 2.488 152 A HA 0.697 5.015 4.320 -0.003 0.000 0.295 152 A C -2.140 174.974 177.584 -0.784 0.000 1.045 152 A CA -0.407 51.135 52.037 -0.824 0.000 0.703 152 A CB 0.842 19.599 19.000 -0.406 0.000 1.271 152 A HN 0.594 nan 8.150 nan 0.000 0.400 153 Y N 0.426 120.637 120.300 -0.148 0.000 2.598 153 Y HA 0.733 5.281 4.550 -0.003 0.000 0.340 153 Y C 0.217 176.095 175.900 -0.037 0.000 1.038 153 Y CA -0.968 57.068 58.100 -0.106 0.000 1.100 153 Y CB 2.041 40.442 38.460 -0.099 0.000 1.281 153 Y HN 0.569 nan 8.280 nan 0.000 0.488 154 K N 0.825 121.303 120.400 0.130 0.000 2.545 154 K HA 0.329 4.647 4.320 -0.003 0.000 0.252 154 K C -0.871 175.760 176.600 0.052 0.000 0.948 154 K CA -0.959 55.376 56.287 0.079 0.000 0.827 154 K CB 1.471 34.004 32.500 0.054 0.000 1.128 154 K HN 0.566 nan 8.250 nan 0.000 0.429 155 K N 1.177 121.592 120.400 0.025 0.000 3.035 155 K HA -0.289 4.029 4.320 -0.003 0.000 0.262 155 K C 0.628 177.215 176.600 -0.022 0.000 1.024 155 K CA 0.750 57.031 56.287 -0.009 0.000 0.748 155 K CB -1.508 30.986 32.500 -0.011 0.000 1.247 155 K HN 1.189 nan 8.250 nan 0.000 0.482 156 G N -1.515 107.277 108.800 -0.014 0.000 2.179 156 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.260 156 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.260 156 G C 0.166 175.099 174.900 0.056 0.000 0.977 156 G CA 0.067 45.139 45.100 -0.047 0.000 0.641 156 G HN 0.262 nan 8.290 nan 0.000 0.533 157 V N 2.411 122.375 119.914 0.083 0.000 2.406 157 V HA 0.420 4.538 4.120 -0.003 0.000 0.272 157 V C -1.693 174.455 176.094 0.090 0.000 1.043 157 V CA -1.566 60.779 62.300 0.074 0.000 0.915 157 V CB 1.421 33.262 31.823 0.029 0.000 0.988 157 V HN 0.099 nan 8.190 nan 0.000 0.466 158 P HA 0.104 nan 4.420 nan 0.000 0.267 158 P C 0.363 177.522 177.300 -0.235 0.000 1.209 158 P CA 0.025 63.001 63.100 -0.206 0.000 0.763 158 P CB 0.525 32.127 31.700 -0.163 0.000 0.816 159 Q N 2.244 121.815 119.800 -0.381 0.000 2.331 159 Q HA 0.122 4.460 4.340 -0.003 0.000 0.203 159 Q C 0.500 176.453 176.000 -0.079 0.000 0.944 159 Q CA 1.064 56.751 55.803 -0.192 0.000 0.892 159 Q CB -0.149 28.511 28.738 -0.130 0.000 0.983 159 Q HN 0.625 nan 8.270 nan 0.000 0.482 160 F N -2.913 116.922 119.950 -0.191 0.000 2.807 160 F HA 0.407 4.932 4.527 -0.003 0.000 0.316 160 F C -1.401 174.303 175.800 -0.160 0.000 1.162 160 F CA -1.821 56.096 58.000 -0.139 0.000 0.910 160 F CB 0.443 39.378 39.000 -0.108 0.000 1.314 160 F HN -0.364 nan 8.300 nan 0.000 0.454 161 D N 2.116 122.648 120.400 0.220 0.000 2.455 161 D HA 0.178 4.817 4.640 -0.003 0.000 0.241 161 D C 0.048 176.456 176.300 0.180 0.000 1.138 161 D CA 0.140 54.207 54.000 0.111 0.000 0.877 161 D CB 1.211 42.072 40.800 0.102 0.000 1.187 161 D HN 0.748 nan 8.370 nan 0.000 0.451 162 L N 2.890 124.131 121.223 0.031 0.000 2.678 162 L HA -0.134 4.204 4.340 -0.003 0.000 0.285 162 L C 0.496 177.479 176.870 0.187 0.000 1.233 162 L CA 0.988 55.874 54.840 0.078 0.000 0.920 162 L CB -0.138 41.945 42.059 0.040 0.000 1.176 162 L HN 0.411 nan 8.230 nan 0.000 0.495 163 K N 3.619 124.167 120.400 0.248 0.000 2.482 163 K HA 0.567 4.886 4.320 -0.003 0.000 0.257 163 K C -1.197 175.508 176.600 0.175 0.000 0.969 163 K CA -0.913 55.490 56.287 0.194 0.000 0.842 163 K CB 1.511 34.085 32.500 0.123 0.000 1.359 163 K HN 0.523 nan 8.250 nan 0.000 0.441 164 E N 1.172 121.409 120.200 0.063 0.000 2.259 164 E HA 0.151 4.499 4.350 -0.003 0.000 0.281 164 E C 0.187 176.759 176.600 -0.047 0.000 1.027 164 E CA -0.708 55.640 56.400 -0.086 0.000 0.838 164 E CB 1.567 31.166 29.700 -0.170 0.000 1.066 164 E HN 0.516 nan 8.360 nan 0.000 0.401 165 V N -0.626 119.252 119.914 -0.060 0.000 3.276 165 V HA 0.566 4.684 4.120 -0.003 0.000 0.319 165 V C 0.366 176.420 176.094 -0.067 0.000 1.476 165 V CA 0.145 62.426 62.300 -0.032 0.000 1.097 165 V CB 0.292 32.133 31.823 0.030 0.000 0.988 165 V HN 0.743 nan 8.190 nan 0.000 0.473 166 G N 0.346 109.078 108.800 -0.113 0.000 2.324 166 G HA2 0.481 4.439 3.960 -0.003 0.000 0.293 166 G HA3 0.481 4.439 3.960 -0.003 0.000 0.293 166 G C -0.682 174.138 174.900 -0.133 0.000 1.297 166 G CA 0.211 45.246 45.100 -0.108 0.000 0.853 166 G HN 0.809 nan 8.290 nan 0.000 0.535 167 T N -2.601 111.894 114.554 -0.097 0.000 2.950 167 T HA 0.838 5.186 4.350 -0.003 0.000 0.288 167 T C -0.212 174.453 174.700 -0.058 0.000 1.035 167 T CA 0.046 62.097 62.100 -0.082 0.000 1.028 167 T CB 2.245 71.084 68.868 -0.049 0.000 1.109 167 T HN 1.548 nan 8.240 nan 0.000 0.514 168 T N -0.164 114.377 114.554 -0.023 0.000 2.853 168 T HA 0.469 4.818 4.350 -0.003 0.000 0.311 168 T C -1.231 173.504 174.700 0.058 0.000 1.307 168 T CA -0.456 61.673 62.100 0.048 0.000 1.019 168 T CB 1.643 70.598 68.868 0.145 0.000 1.264 168 T HN 0.829 nan 8.240 nan 0.000 0.497 169 D N 1.138 121.580 120.400 0.070 0.000 2.501 169 D HA 0.288 4.926 4.640 -0.003 0.000 0.224 169 D C 0.282 176.622 176.300 0.068 0.000 1.202 169 D CA -0.254 53.780 54.000 0.058 0.000 0.829 169 D CB 0.271 41.094 40.800 0.037 0.000 1.023 169 D HN 0.422 nan 8.370 nan 0.000 0.499 170 K N -0.284 120.177 120.400 0.102 0.000 2.393 170 K HA 0.687 5.005 4.320 -0.003 0.000 0.241 170 K C -0.019 176.644 176.600 0.106 0.000 1.055 170 K CA -0.801 55.532 56.287 0.076 0.000 0.951 170 K CB 1.341 33.856 32.500 0.025 0.000 1.285 170 K HN 0.129 nan 8.250 nan 0.000 0.500 171 T N -2.518 112.071 114.554 0.059 0.000 2.896 171 T HA 0.798 5.146 4.350 -0.003 0.000 0.297 171 T C -0.098 174.611 174.700 0.016 0.000 1.108 171 T CA -0.583 61.567 62.100 0.083 0.000 1.004 171 T CB 1.991 70.901 68.868 0.070 0.000 1.159 171 T HN 0.877 nan 8.240 nan 0.000 0.499 172 G N 0.305 109.137 108.800 0.054 0.000 2.368 172 G HA2 0.444 4.402 3.960 -0.003 0.000 0.302 172 G HA3 0.444 4.402 3.960 -0.003 0.000 0.302 172 G C -1.217 173.735 174.900 0.087 0.000 1.329 172 G CA -0.551 44.560 45.100 0.018 0.000 0.935 172 G HN 0.947 nan 8.290 nan 0.000 0.590 173 T N -0.362 114.242 114.554 0.083 0.000 2.893 173 T HA 0.683 5.031 4.350 -0.003 0.000 0.293 173 T C -0.562 174.223 174.700 0.142 0.000 1.027 173 T CA -0.498 61.690 62.100 0.147 0.000 0.988 173 T CB 1.999 70.938 68.868 0.118 0.000 1.043 173 T HN 0.894 nan 8.240 nan 0.000 0.461 174 V N 3.828 123.878 119.914 0.227 0.000 2.604 174 V HA 0.624 4.743 4.120 -0.003 0.000 0.305 174 V C -0.574 175.683 176.094 0.272 0.000 1.043 174 V CA -0.778 61.658 62.300 0.226 0.000 0.888 174 V CB 1.736 33.713 31.823 0.256 0.000 0.995 174 V HN 0.775 nan 8.190 nan 0.000 0.429 175 I N 4.502 125.205 120.570 0.223 0.000 2.533 175 I HA 0.584 4.752 4.170 -0.003 0.000 0.290 175 I C -0.429 175.844 176.117 0.259 0.000 1.056 175 I CA -0.661 60.788 61.300 0.247 0.000 1.057 175 I CB 2.327 40.451 38.000 0.206 0.000 1.240 175 I HN 0.474 nan 8.210 nan 0.000 0.423 176 R N 5.911 126.604 120.500 0.321 0.000 2.621 176 R HA 0.750 5.088 4.340 -0.003 0.000 0.292 176 R C -1.458 175.112 176.300 0.449 0.000 0.969 176 R CA -0.666 55.626 56.100 0.320 0.000 0.887 176 R CB 2.520 33.039 30.300 0.366 0.000 1.180 176 R HN 0.551 nan 8.270 nan 0.000 0.450 177 F N -0.470 119.621 119.950 0.235 0.000 2.686 177 F HA 0.650 5.176 4.527 -0.002 0.000 0.311 177 F C -1.359 174.246 175.800 -0.326 0.000 1.128 177 F CA -1.312 56.683 58.000 -0.008 0.000 0.946 177 F CB 1.600 40.565 39.000 -0.059 0.000 1.336 177 F HN 0.184 nan 8.300 nan 0.000 0.457 178 K N 2.192 122.346 120.400 -0.409 0.000 2.640 178 K HA 0.752 5.070 4.320 -0.003 0.000 0.245 178 K C -0.975 175.459 176.600 -0.278 0.000 0.962 178 K CA -0.316 55.528 56.287 -0.739 0.000 0.896 178 K CB 1.394 32.821 32.500 -1.790 0.000 1.147 178 K HN 1.139 nan 8.250 nan 0.000 0.445 179 A N 3.128 125.879 122.820 -0.115 0.000 2.561 179 A HA 0.075 4.393 4.320 -0.003 0.000 0.234 179 A C -0.152 177.424 177.584 -0.012 0.000 1.055 179 A CA 0.319 52.313 52.037 -0.072 0.000 0.756 179 A CB -0.011 18.819 19.000 -0.284 0.000 0.986 179 A HN 0.816 nan 8.150 nan 0.000 0.505 180 D N 2.125 122.601 120.400 0.128 0.000 2.344 180 D HA 0.273 4.912 4.640 -0.003 0.000 0.253 180 D C 1.448 177.845 176.300 0.163 0.000 1.255 180 D CA 0.882 54.948 54.000 0.111 0.000 0.894 180 D CB 0.776 41.632 40.800 0.093 0.000 1.067 180 D HN 0.497 nan 8.370 nan 0.000 0.492 181 G N 3.579 112.425 108.800 0.076 0.000 2.422 181 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.218 181 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.218 181 G C 1.155 176.085 174.900 0.050 0.000 1.146 181 G CA 0.196 45.339 45.100 0.073 0.000 0.769 181 G HN 0.588 nan 8.290 nan 0.000 0.547 182 E N -0.350 119.863 120.200 0.022 0.000 2.401 182 E HA -0.009 4.339 4.350 -0.003 0.000 0.199 182 E C 2.025 178.602 176.600 -0.039 0.000 1.023 182 E CA 0.213 56.609 56.400 -0.005 0.000 0.859 182 E CB 0.012 29.706 29.700 -0.009 0.000 0.780 182 E HN 0.520 nan 8.360 nan 0.000 0.523 183 I N -0.834 119.705 120.570 -0.052 0.000 2.900 183 I HA -0.055 4.113 4.170 -0.003 0.000 0.251 183 I C 0.530 176.460 176.117 -0.312 0.000 1.102 183 I CA 0.180 61.357 61.300 -0.204 0.000 1.457 183 I CB 0.276 38.103 38.000 -0.288 0.000 1.285 183 I HN -0.050 nan 8.210 nan 0.000 0.459 184 F N 2.859 122.784 119.950 -0.040 0.000 2.705 184 F HA 0.063 4.589 4.527 -0.003 0.000 0.355 184 F C 1.141 176.916 175.800 -0.043 0.000 1.172 184 F CA -0.404 57.569 58.000 -0.044 0.000 1.332 184 F CB -0.624 38.337 39.000 -0.065 0.000 1.621 184 F HN -0.003 nan 8.300 nan 0.000 0.605 185 T N -2.500 112.072 114.554 0.031 0.000 2.888 185 T HA 0.350 4.698 4.350 -0.003 0.000 0.301 185 T C 0.502 175.221 174.700 0.033 0.000 1.001 185 T CA 0.189 62.303 62.100 0.023 0.000 1.147 185 T CB 1.904 70.767 68.868 -0.009 0.000 0.931 185 T HN 0.722 nan 8.240 nan 0.000 0.541 186 E N 0.505 120.725 120.200 0.034 0.000 3.387 186 E HA -0.116 4.232 4.350 -0.003 0.000 0.133 186 E C -0.204 176.414 176.600 0.030 0.000 0.725 186 E CA 0.643 57.063 56.400 0.034 0.000 3.006 186 E CB -1.112 28.615 29.700 0.045 0.000 1.248 186 E HN 0.833 nan 8.360 nan 0.000 0.743 187 T N -0.340 114.235 114.554 0.035 0.000 3.032 187 T HA 0.452 4.800 4.350 -0.003 0.000 0.312 187 T C -0.269 174.397 174.700 -0.057 0.000 1.078 187 T CA 0.288 62.386 62.100 -0.003 0.000 1.028 187 T CB 1.548 70.418 68.868 0.004 0.000 1.091 187 T HN 0.251 nan 8.240 nan 0.000 0.457 188 T N 1.028 115.519 114.554 -0.106 0.000 3.200 188 T HA 0.405 4.753 4.350 -0.003 0.000 0.284 188 T C -0.023 174.495 174.700 -0.303 0.000 1.009 188 T CA -0.215 61.756 62.100 -0.214 0.000 0.907 188 T CB 0.038 68.831 68.868 -0.124 0.000 1.120 188 T HN 0.356 nan 8.240 nan 0.000 0.534 189 V N 2.577 122.350 119.914 -0.235 0.000 2.370 189 V HA 0.448 4.566 4.120 -0.003 0.000 0.283 189 V C -0.520 175.447 176.094 -0.211 0.000 1.023 189 V CA -1.190 61.014 62.300 -0.160 0.000 0.857 189 V CB 0.275 32.081 31.823 -0.028 0.000 0.985 189 V HN 0.442 nan 8.190 nan 0.000 0.443 190 Y N 3.138 123.394 120.300 -0.074 0.000 2.299 190 Y HA 0.240 4.788 4.550 -0.003 0.000 0.335 190 Y C 0.735 176.711 175.900 0.126 0.000 1.287 190 Y CA 0.111 58.153 58.100 -0.096 0.000 1.424 190 Y CB 0.633 38.992 38.460 -0.168 0.000 1.326 190 Y HN 0.675 nan 8.280 nan 0.000 0.567 191 N N 0.006 119.017 118.700 0.520 0.000 2.399 191 N HA 0.121 4.859 4.740 -0.003 0.000 0.284 191 N C -0.141 175.570 175.510 0.334 0.000 1.025 191 N CA -0.452 52.825 53.050 0.377 0.000 0.885 191 N CB 0.520 39.187 38.487 0.300 0.000 1.339 191 N HN 0.633 nan 8.380 nan 0.000 0.487 192 Y N 2.956 123.354 120.300 0.163 0.000 2.097 192 Y HA -0.224 4.325 4.550 -0.002 0.000 0.282 192 Y C 2.414 178.395 175.900 0.133 0.000 1.152 192 Y CA 2.929 61.108 58.100 0.132 0.000 1.136 192 Y CB -0.247 38.271 38.460 0.097 0.000 0.975 192 Y HN 0.783 nan 8.280 nan 0.000 0.498 193 E N -0.586 119.769 120.200 0.258 0.000 2.086 193 E HA -0.265 4.083 4.350 -0.003 0.000 0.200 193 E C 1.944 178.589 176.600 0.076 0.000 1.012 193 E CA 2.366 58.860 56.400 0.158 0.000 0.812 193 E CB -1.663 28.122 29.700 0.141 0.000 0.743 193 E HN 0.615 nan 8.360 nan 0.000 0.453 194 T N 0.772 115.373 114.554 0.077 0.000 2.746 194 T HA -0.024 4.324 4.350 -0.003 0.000 0.267 194 T C 2.173 176.969 174.700 0.159 0.000 1.039 194 T CA 1.322 63.455 62.100 0.055 0.000 1.142 194 T CB -0.270 68.542 68.868 -0.094 0.000 0.866 194 T HN 0.373 nan 8.240 nan 0.000 0.444 195 L N 0.836 122.165 121.223 0.177 0.000 2.141 195 L HA -0.077 4.261 4.340 -0.003 0.000 0.209 195 L C 2.899 179.845 176.870 0.127 0.000 1.094 195 L CA 1.188 56.171 54.840 0.238 0.000 0.763 195 L CB -0.567 41.510 42.059 0.029 0.000 0.908 195 L HN 0.317 nan 8.230 nan 0.000 0.437 196 Q N -0.006 119.760 119.800 -0.056 0.000 2.123 196 Q HA -0.230 4.108 4.340 -0.003 0.000 0.199 196 Q C 2.269 178.244 176.000 -0.041 0.000 0.966 196 Q CA 1.232 56.978 55.803 -0.094 0.000 0.845 196 Q CB 0.036 28.694 28.738 -0.133 0.000 0.907 196 Q HN 0.477 nan 8.270 nan 0.000 0.439 197 Q N 0.094 119.886 119.800 -0.014 0.000 2.079 197 Q HA -0.198 4.140 4.340 -0.003 0.000 0.200 197 Q C 2.068 178.003 176.000 -0.108 0.000 0.974 197 Q CA 1.288 57.062 55.803 -0.050 0.000 0.840 197 Q CB 0.085 28.807 28.738 -0.026 0.000 0.898 197 Q HN 0.116 nan 8.270 nan 0.000 0.430 198 R N 0.526 120.971 120.500 -0.092 0.000 2.090 198 R HA -0.019 4.319 4.340 -0.003 0.000 0.228 198 R C 2.130 178.308 176.300 -0.203 0.000 1.110 198 R CA 0.872 56.819 56.100 -0.254 0.000 0.973 198 R CB -0.432 29.521 30.300 -0.578 0.000 0.869 198 R HN 0.289 nan 8.270 nan 0.000 0.440 199 I N 0.425 120.965 120.570 -0.049 0.000 2.208 199 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 199 I C 2.317 178.293 176.117 -0.234 0.000 1.097 199 I CA 1.405 62.675 61.300 -0.050 0.000 1.363 199 I CB -0.833 37.166 38.000 -0.001 0.000 1.051 199 I HN 0.285 nan 8.210 nan 0.000 0.413 200 R N 0.852 121.106 120.500 -0.410 0.000 2.148 200 R HA -0.153 4.185 4.340 -0.003 0.000 0.227 200 R C 2.081 178.274 176.300 -0.179 0.000 1.103 200 R CA 1.175 56.966 56.100 -0.515 0.000 0.983 200 R CB 0.136 30.148 30.300 -0.480 0.000 0.874 200 R HN 0.476 nan 8.270 nan 0.000 0.451 201 E N 0.032 120.143 120.200 -0.149 0.000 2.122 201 E HA -0.106 4.242 4.350 -0.003 0.000 0.190 201 E C 2.015 178.594 176.600 -0.035 0.000 0.977 201 E CA 0.684 57.036 56.400 -0.081 0.000 0.820 201 E CB 0.046 29.674 29.700 -0.121 0.000 0.770 201 E HN 0.282 nan 8.360 nan 0.000 0.462 202 L N 0.861 122.044 121.223 -0.067 0.000 2.046 202 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 202 L C 2.578 179.473 176.870 0.041 0.000 1.077 202 L CA 1.090 55.914 54.840 -0.027 0.000 0.747 202 L CB -0.431 41.612 42.059 -0.025 0.000 0.896 202 L HN 0.160 nan 8.230 nan 0.000 0.432 203 A N -0.593 122.287 122.820 0.099 0.000 1.930 203 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 203 A C 2.168 179.896 177.584 0.241 0.000 1.175 203 A CA 1.197 53.375 52.037 0.234 0.000 0.627 203 A CB -0.748 18.482 19.000 0.383 0.000 0.815 203 A HN 0.411 nan 8.150 nan 0.000 0.443 204 F N -0.701 119.193 119.950 -0.092 0.000 2.325 204 F HA -0.017 4.508 4.527 -0.003 0.000 0.299 204 F C 1.683 177.363 175.800 -0.199 0.000 1.090 204 F CA 0.701 58.460 58.000 -0.402 0.000 1.392 204 F CB 0.163 38.815 39.000 -0.580 0.000 1.053 204 F HN 0.173 nan 8.300 nan 0.000 0.521 205 L N 0.096 121.263 121.223 -0.093 0.000 2.395 205 L HA 0.007 4.346 4.340 -0.003 0.000 0.218 205 L C 0.322 177.127 176.870 -0.109 0.000 1.130 205 L CA 1.219 55.985 54.840 -0.123 0.000 0.826 205 L CB -0.525 41.501 42.059 -0.055 0.000 0.941 205 L HN 0.070 nan 8.230 nan 0.000 0.451 206 N N 0.041 118.710 118.700 -0.053 0.000 2.696 206 N HA 0.098 4.836 4.740 -0.003 0.000 0.308 206 N C -0.491 175.033 175.510 0.022 0.000 1.915 206 N CA -0.146 52.897 53.050 -0.012 0.000 0.906 206 N CB 0.710 39.215 38.487 0.030 0.000 1.284 206 N HN 0.159 nan 8.380 nan 0.000 0.488 207 K N -0.380 119.998 120.400 -0.036 0.000 2.524 207 K HA 0.058 4.376 4.320 -0.003 0.000 0.279 207 K C 1.203 177.824 176.600 0.036 0.000 0.993 207 K CA 1.204 57.498 56.287 0.011 0.000 1.030 207 K CB 0.364 32.820 32.500 -0.073 0.000 0.891 207 K HN 0.548 nan 8.250 nan 0.000 0.488 208 G N 1.906 110.739 108.800 0.055 0.000 2.213 208 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.226 208 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.226 208 G C -0.131 174.915 174.900 0.243 0.000 0.992 208 G CA -0.485 44.654 45.100 0.066 0.000 0.632 208 G HN 0.421 nan 8.290 nan 0.000 0.511 209 I N 1.605 122.328 120.570 0.255 0.000 2.339 209 I HA 0.374 4.543 4.170 -0.003 0.000 0.290 209 I C 0.472 176.750 176.117 0.268 0.000 0.994 209 I CA -1.126 60.309 61.300 0.224 0.000 1.191 209 I CB 1.379 39.462 38.000 0.138 0.000 1.343 209 I HN 0.318 nan 8.210 nan 0.000 0.458 210 Q N 6.965 126.806 119.800 0.070 0.000 2.337 210 Q HA 0.466 4.804 4.340 -0.003 0.000 0.255 210 Q C -1.123 174.899 176.000 0.038 0.000 0.997 210 Q CA -0.213 55.551 55.803 -0.064 0.000 0.925 210 Q CB 0.683 29.149 28.738 -0.453 0.000 1.212 210 Q HN 0.543 nan 8.270 nan 0.000 0.436 211 I N 3.325 123.976 120.570 0.135 0.000 2.377 211 I HA 0.387 4.555 4.170 -0.003 0.000 0.293 211 I C -0.317 175.908 176.117 0.181 0.000 0.987 211 I CA -0.681 60.709 61.300 0.149 0.000 1.185 211 I CB 2.105 40.212 38.000 0.177 0.000 1.341 211 I HN 0.500 nan 8.210 nan 0.000 0.455 212 T N 6.558 121.185 114.554 0.122 0.000 2.861 212 T HA 0.602 4.950 4.350 -0.003 0.000 0.287 212 T C -0.923 173.837 174.700 0.100 0.000 1.003 212 T CA -0.451 61.712 62.100 0.106 0.000 0.977 212 T CB 2.099 70.990 68.868 0.039 0.000 0.996 212 T HN 0.315 nan 8.240 nan 0.000 0.448 213 L N 2.662 123.956 121.223 0.118 0.000 2.354 213 L HA 0.881 5.220 4.340 -0.003 0.000 0.269 213 L C -0.655 176.296 176.870 0.135 0.000 1.005 213 L CA -0.578 54.315 54.840 0.088 0.000 0.819 213 L CB 1.722 43.802 42.059 0.034 0.000 1.311 213 L HN 0.694 nan 8.230 nan 0.000 0.423 214 R N 2.383 122.963 120.500 0.133 0.000 2.604 214 R HA 0.384 4.722 4.340 -0.003 0.000 0.270 214 R C -1.967 174.435 176.300 0.171 0.000 1.052 214 R CA -0.594 55.602 56.100 0.161 0.000 0.902 214 R CB 1.518 31.860 30.300 0.070 0.000 1.233 214 R HN 0.741 nan 8.270 nan 0.000 0.455 215 D N 2.685 123.193 120.400 0.179 0.000 2.414 215 D HA 0.171 4.809 4.640 -0.003 0.000 0.232 215 D C -0.410 175.914 176.300 0.040 0.000 1.070 215 D CA -0.173 53.901 54.000 0.123 0.000 0.839 215 D CB 1.605 42.472 40.800 0.111 0.000 1.079 215 D HN 0.634 nan 8.370 nan 0.000 0.521 216 E N 2.478 122.696 120.200 0.030 0.000 2.501 216 E HA 0.129 4.477 4.350 -0.003 0.000 0.200 216 E C 1.314 177.920 176.600 0.011 0.000 1.016 216 E CA -0.150 56.255 56.400 0.008 0.000 0.921 216 E CB 0.875 30.573 29.700 -0.004 0.000 1.034 216 E HN 0.333 nan 8.360 nan 0.000 0.468 217 R N 0.982 121.496 120.500 0.025 0.000 2.115 217 R HA -0.022 4.317 4.340 -0.003 0.000 0.226 217 R C 0.838 177.149 176.300 0.019 0.000 1.100 217 R CA 0.746 56.865 56.100 0.032 0.000 0.980 217 R CB 0.150 30.482 30.300 0.053 0.000 0.875 217 R HN -0.004 nan 8.270 nan 0.000 0.445 218 D N 1.302 121.706 120.400 0.007 0.000 2.499 218 D HA -0.024 4.614 4.640 -0.003 0.000 0.225 218 D C 0.682 176.977 176.300 -0.008 0.000 1.124 218 D CA -0.045 53.954 54.000 -0.002 0.000 0.938 218 D CB 0.724 41.517 40.800 -0.011 0.000 1.014 218 D HN 0.301 nan 8.370 nan 0.000 0.517 219 E N 1.832 122.028 120.200 -0.006 0.000 2.209 219 E HA -0.217 4.131 4.350 -0.003 0.000 0.196 219 E C 0.597 177.189 176.600 -0.014 0.000 0.993 219 E CA 1.189 57.582 56.400 -0.011 0.000 0.819 219 E CB 0.026 29.720 29.700 -0.011 0.000 0.745 219 E HN 0.474 nan 8.360 nan 0.000 0.477 220 E N 0.463 120.655 120.200 -0.013 0.000 2.435 220 E HA -0.020 4.329 4.350 -0.003 0.000 0.195 220 E C 0.159 176.748 176.600 -0.018 0.000 1.029 220 E CA 0.333 56.724 56.400 -0.014 0.000 0.865 220 E CB 0.097 29.790 29.700 -0.012 0.000 0.833 220 E HN 0.145 nan 8.360 nan 0.000 0.510 221 N N 0.666 119.353 118.700 -0.022 0.000 2.716 221 N HA 0.089 4.827 4.740 -0.003 0.000 0.253 221 N C -1.564 173.924 175.510 -0.038 0.000 1.170 221 N CA -0.265 52.767 53.050 -0.030 0.000 0.807 221 N CB 0.926 39.394 38.487 -0.033 0.000 1.183 221 N HN -0.249 nan 8.380 nan 0.000 0.524 222 V N 2.847 122.741 119.914 -0.033 0.000 2.546 222 V HA 0.543 4.662 4.120 -0.003 0.000 0.284 222 V C 0.445 176.512 176.094 -0.044 0.000 1.050 222 V CA -0.489 61.791 62.300 -0.033 0.000 0.981 222 V CB 1.109 32.919 31.823 -0.022 0.000 0.990 222 V HN 0.508 nan 8.190 nan 0.000 0.474 223 R N 3.770 124.236 120.500 -0.056 0.000 2.686 223 R HA 0.582 4.920 4.340 -0.003 0.000 0.283 223 R C -1.260 175.034 176.300 -0.010 0.000 0.978 223 R CA -0.518 55.534 56.100 -0.080 0.000 0.897 223 R CB 2.284 32.462 30.300 -0.202 0.000 1.192 223 R HN 0.955 nan 8.270 nan 0.000 0.457 224 E N 2.653 122.870 120.200 0.028 0.000 2.343 224 E HA 0.321 4.669 4.350 -0.003 0.000 0.278 224 E C -1.617 175.034 176.600 0.085 0.000 0.910 224 E CA -0.539 55.916 56.400 0.091 0.000 0.757 224 E CB 1.959 31.682 29.700 0.037 0.000 1.218 224 E HN 0.552 nan 8.360 nan 0.000 0.435 225 D N 1.691 122.161 120.400 0.118 0.000 2.738 225 D HA 0.297 4.935 4.640 -0.003 0.000 0.237 225 D C -1.358 174.878 176.300 -0.107 0.000 1.123 225 D CA -0.468 53.513 54.000 -0.032 0.000 0.856 225 D CB 2.202 43.021 40.800 0.031 0.000 1.552 225 D HN 0.243 nan 8.370 nan 0.000 0.480 226 S N 1.739 117.249 115.700 -0.318 0.000 2.614 226 S HA 0.530 4.998 4.470 -0.003 0.000 0.288 226 S C -1.743 172.629 174.600 -0.379 0.000 1.137 226 S CA -0.617 57.458 58.200 -0.209 0.000 0.992 226 S CB 0.426 63.560 63.200 -0.110 0.000 1.026 226 S HN 0.294 nan 8.310 nan 0.000 0.486 227 Y N 2.980 123.290 120.300 0.017 0.000 2.393 227 Y HA 0.600 5.149 4.550 -0.002 0.000 0.341 227 Y C 0.179 176.105 175.900 0.043 0.000 0.988 227 Y CA -0.759 57.329 58.100 -0.020 0.000 1.078 227 Y CB 1.628 40.126 38.460 0.063 0.000 1.203 227 Y HN 0.828 nan 8.280 nan 0.000 0.453 228 H N 2.494 121.502 119.070 -0.102 0.000 2.750 228 H HA 0.311 4.865 4.556 -0.003 0.000 0.261 228 H C -1.934 173.328 175.328 -0.109 0.000 1.387 228 H CA -1.317 54.704 56.048 -0.045 0.000 1.557 228 H CB -0.385 29.356 29.762 -0.035 0.000 1.756 228 H HN 0.600 nan 8.280 nan 0.000 0.580 229 Y N 1.611 121.968 120.300 0.095 0.000 2.402 229 Y HA 0.399 4.948 4.550 -0.002 0.000 0.333 229 Y C 1.411 177.245 175.900 -0.110 0.000 1.076 229 Y CA 0.738 58.862 58.100 0.039 0.000 1.299 229 Y CB 0.339 38.887 38.460 0.146 0.000 1.197 229 Y HN 0.705 nan 8.280 nan 0.000 0.517 230 E N 0.000 120.205 120.200 0.008 0.000 2.725 230 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 230 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 230 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440