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 3efz_1_D DATA FIRST_RESID 33 DATA SEQUENCE AYRAKLADMV GNYKDVIKVL TESSDXXXXS LILLLAGSLR NRVTSIRNSL DATA SEQUENCE KSIKSQEEKL RKEKSLNNEF IQVIEDIKRD FEESILLESE DVIRIIDDNL DATA SEQUENCE LMYSEEGARA FCIKLKGDLM RYKAEILKDE EKNQCIKQAV EFYEDALQRE DATA SEQUENCE RSFLEKYPSD PLYLATILNY TILKYDLLGN PEGAMKFANR AIQAAENSXX DATA SEQUENCE XXEQFSENTE KLLKILRDNV SQ 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.636 177.584 0.087 0.000 1.274 33 A CA 0.000 52.076 52.037 0.065 0.000 0.836 33 A CB 0.000 19.038 19.000 0.064 0.000 0.831 34 Y N 1.937 122.234 120.300 -0.004 0.000 2.181 34 Y HA -0.075 4.475 4.550 -0.001 0.000 0.288 34 Y C 2.742 178.636 175.900 -0.010 0.000 1.146 34 Y CA 3.667 61.764 58.100 -0.006 0.000 1.164 34 Y CB -0.434 38.023 38.460 -0.005 0.000 0.982 34 Y HN 0.475 nan 8.280 nan 0.000 0.515 35 R N 0.569 121.056 120.500 -0.022 0.000 2.092 35 R HA 0.054 4.393 4.340 -0.001 0.000 0.231 35 R C 2.413 178.641 176.300 -0.120 0.000 1.119 35 R CA 1.531 57.564 56.100 -0.111 0.000 0.970 35 R CB -1.865 28.436 30.300 0.002 0.000 0.864 35 R HN 0.598 nan 8.270 nan 0.000 0.440 36 A N 1.464 124.246 122.820 -0.063 0.000 1.902 36 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 36 A C 2.136 179.672 177.584 -0.079 0.000 1.181 36 A CA 1.541 53.547 52.037 -0.052 0.000 0.623 36 A CB -0.138 18.852 19.000 -0.017 0.000 0.818 36 A HN 0.414 nan 8.150 nan 0.000 0.443 37 K N -0.399 119.940 120.400 -0.101 0.000 2.148 37 K HA -0.004 4.316 4.320 -0.001 0.000 0.204 37 K C 1.853 178.355 176.600 -0.164 0.000 1.050 37 K CA 0.874 57.096 56.287 -0.108 0.000 0.942 37 K CB -0.701 31.748 32.500 -0.085 0.000 0.724 37 K HN 0.531 nan 8.250 nan 0.000 0.446 38 L N 0.703 121.771 121.223 -0.257 0.000 2.056 38 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 38 L C 2.226 178.983 176.870 -0.189 0.000 1.078 38 L CA 1.184 55.865 54.840 -0.264 0.000 0.749 38 L CB -0.324 41.526 42.059 -0.347 0.000 0.901 38 L HN 0.108 nan 8.230 nan 0.000 0.433 39 A N -0.915 121.818 122.820 -0.145 0.000 2.067 39 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 39 A C 1.773 179.309 177.584 -0.080 0.000 1.158 39 A CA 1.770 53.746 52.037 -0.101 0.000 0.661 39 A CB -0.475 18.483 19.000 -0.070 0.000 0.801 39 A HN 0.424 nan 8.150 nan 0.000 0.452 40 D N -0.709 119.646 120.400 -0.076 0.000 2.123 40 D HA -0.073 4.567 4.640 -0.001 0.000 0.200 40 D C 1.936 178.208 176.300 -0.046 0.000 0.976 40 D CA 1.062 55.036 54.000 -0.043 0.000 0.831 40 D CB -0.300 40.483 40.800 -0.027 0.000 0.974 40 D HN 0.428 nan 8.370 nan 0.000 0.469 41 M N -0.008 119.532 119.600 -0.101 0.000 2.159 41 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 41 M C 2.072 178.205 176.300 -0.278 0.000 1.063 41 M CA 0.790 55.996 55.300 -0.157 0.000 1.110 41 M CB 0.115 32.573 32.600 -0.237 0.000 1.374 41 M HN -0.100 nan 8.290 nan 0.000 0.411 42 V N -0.160 119.596 119.914 -0.263 0.000 2.295 42 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 42 V C 2.496 178.563 176.094 -0.046 0.000 1.049 42 V CA 2.215 64.387 62.300 -0.213 0.000 1.024 42 V CB -1.607 30.127 31.823 -0.148 0.000 0.648 42 V HN 0.648 nan 8.190 nan 0.000 0.447 43 G N 0.148 108.937 108.800 -0.017 0.000 2.446 43 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 43 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 43 G C 1.421 176.377 174.900 0.092 0.000 1.168 43 G CA 1.067 46.188 45.100 0.035 0.000 0.771 43 G HN 0.525 nan 8.290 nan 0.000 0.551 44 N N -0.110 118.660 118.700 0.116 0.000 2.104 44 N HA -0.105 4.635 4.740 -0.001 0.000 0.190 44 N C 1.877 177.572 175.510 0.309 0.000 1.024 44 N CA 0.992 54.164 53.050 0.202 0.000 0.853 44 N CB -0.467 38.148 38.487 0.213 0.000 1.008 44 N HN 0.355 nan 8.380 nan 0.000 0.424 45 Y N 1.502 121.835 120.300 0.056 0.000 2.163 45 Y HA -0.092 4.458 4.550 -0.001 0.000 0.288 45 Y C 2.422 178.354 175.900 0.053 0.000 1.136 45 Y CA 0.805 58.938 58.100 0.056 0.000 1.147 45 Y CB -0.729 37.752 38.460 0.036 0.000 0.987 45 Y HN 0.079 nan 8.280 nan 0.000 0.509 46 K N 0.226 120.754 120.400 0.214 0.000 2.044 46 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 46 K C 1.935 178.588 176.600 0.088 0.000 1.049 46 K CA 2.001 58.358 56.287 0.118 0.000 0.927 46 K CB -0.363 32.184 32.500 0.078 0.000 0.713 46 K HN 0.215 nan 8.250 nan 0.000 0.443 47 D N 0.102 120.562 120.400 0.099 0.000 2.116 47 D HA -0.160 4.479 4.640 -0.001 0.000 0.193 47 D C 1.975 178.313 176.300 0.063 0.000 0.998 47 D CA 1.444 55.485 54.000 0.068 0.000 0.836 47 D CB 0.016 40.887 40.800 0.118 0.000 0.951 47 D HN 0.093 nan 8.370 nan 0.000 0.449 48 V N 1.873 121.900 119.914 0.188 0.000 2.252 48 V HA -0.269 3.851 4.120 -0.001 0.000 0.249 48 V C 2.588 178.753 176.094 0.118 0.000 1.056 48 V CA 1.182 63.649 62.300 0.279 0.000 1.022 48 V CB -0.342 31.601 31.823 0.200 0.000 0.641 48 V HN 0.256 nan 8.190 nan 0.000 0.445 49 I N -0.632 119.979 120.570 0.069 0.000 2.226 49 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 49 I C 2.529 178.649 176.117 0.005 0.000 1.100 49 I CA 1.567 62.890 61.300 0.038 0.000 1.374 49 I CB -1.301 36.722 38.000 0.039 0.000 1.057 49 I HN 0.338 nan 8.210 nan 0.000 0.413 50 K N 0.994 121.384 120.400 -0.017 0.000 1.991 50 K HA -0.144 4.175 4.320 -0.001 0.000 0.212 50 K C 2.259 178.799 176.600 -0.099 0.000 1.049 50 K CA 1.254 57.514 56.287 -0.046 0.000 0.932 50 K CB -0.610 31.861 32.500 -0.048 0.000 0.717 50 K HN 0.196 nan 8.250 nan 0.000 0.441 51 V N 2.275 122.052 119.914 -0.228 0.000 2.255 51 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 51 V C 2.519 178.484 176.094 -0.215 0.000 1.051 51 V CA 1.637 63.698 62.300 -0.399 0.000 1.018 51 V CB -0.508 30.654 31.823 -1.100 0.000 0.641 51 V HN 0.258 nan 8.190 nan 0.000 0.445 52 L N 0.528 121.689 121.223 -0.103 0.000 2.083 52 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 52 L C 2.633 179.609 176.870 0.177 0.000 1.083 52 L CA 2.196 57.090 54.840 0.089 0.000 0.752 52 L CB -1.018 41.115 42.059 0.123 0.000 0.899 52 L HN 0.632 nan 8.230 nan 0.000 0.433 53 T N -4.807 109.794 114.554 0.077 0.000 3.040 53 T HA 0.007 4.356 4.350 -0.001 0.000 0.252 53 T C 1.474 176.199 174.700 0.041 0.000 1.064 53 T CA 0.257 62.391 62.100 0.057 0.000 1.110 53 T CB 0.155 69.040 68.868 0.028 0.000 0.921 53 T HN 0.273 nan 8.240 nan 0.000 0.480 54 E N 0.661 120.879 120.200 0.030 0.000 2.476 54 E HA 0.270 4.620 4.350 -0.001 0.000 0.199 54 E C 1.645 178.265 176.600 0.034 0.000 1.021 54 E CA -0.101 56.308 56.400 0.014 0.000 0.907 54 E CB 0.462 30.156 29.700 -0.010 0.000 0.974 54 E HN 0.337 nan 8.360 nan 0.000 0.489 55 S N 0.491 116.246 115.700 0.092 0.000 2.524 55 S HA 0.019 4.489 4.470 -0.001 0.000 0.216 55 S C 0.819 175.570 174.600 0.251 0.000 0.987 55 S CA -0.073 58.211 58.200 0.140 0.000 0.909 55 S CB 0.243 63.479 63.200 0.059 0.000 0.781 55 S HN 0.226 nan 8.310 nan 0.000 0.521 56 S N 1.877 117.666 115.700 0.149 0.000 2.617 56 S HA 0.348 4.817 4.470 -0.001 0.000 0.269 56 S C -0.380 174.166 174.600 -0.090 0.000 1.292 56 S CA -0.880 57.224 58.200 -0.160 0.000 1.010 56 S CB 0.541 63.476 63.200 -0.443 0.000 0.944 56 S HN 0.121 nan 8.310 nan 0.000 0.536 63 L N 2.650 123.868 121.223 -0.009 0.000 2.095 63 L HA 0.312 4.651 4.340 -0.001 0.000 0.204 63 L C 2.277 179.146 176.870 -0.001 0.000 1.080 63 L CA 1.758 56.595 54.840 -0.004 0.000 0.759 63 L CB -1.012 41.043 42.059 -0.007 0.000 0.914 63 L HN 0.648 nan 8.230 nan 0.000 0.439 64 I N -3.551 117.017 120.570 -0.004 0.000 2.676 64 I HA -0.141 4.028 4.170 -0.001 0.000 0.259 64 I C 2.109 178.233 176.117 0.012 0.000 1.194 64 I CA 1.275 62.575 61.300 0.000 0.000 1.473 64 I CB -0.982 37.015 38.000 -0.004 0.000 1.096 64 I HN 0.040 nan 8.210 nan 0.000 0.443 65 L N -0.085 121.149 121.223 0.019 0.000 2.156 65 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 65 L C 2.489 179.386 176.870 0.046 0.000 1.095 65 L CA 0.841 55.711 54.840 0.050 0.000 0.770 65 L CB -0.512 41.585 42.059 0.064 0.000 0.914 65 L HN 0.341 nan 8.230 nan 0.000 0.439 66 L N -0.224 121.015 121.223 0.027 0.000 2.056 66 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 66 L C 2.269 179.147 176.870 0.013 0.000 1.078 66 L CA 1.550 56.402 54.840 0.020 0.000 0.749 66 L CB -0.398 41.669 42.059 0.013 0.000 0.901 66 L HN 0.104 nan 8.230 nan 0.000 0.433 67 L N -0.175 121.053 121.223 0.008 0.000 2.056 67 L HA -0.045 4.294 4.340 -0.001 0.000 0.207 67 L C 2.538 179.407 176.870 -0.002 0.000 1.078 67 L CA 1.961 56.801 54.840 0.000 0.000 0.749 67 L CB -1.000 41.058 42.059 -0.002 0.000 0.901 67 L HN 0.289 nan 8.230 nan 0.000 0.433 68 A N -0.528 122.297 122.820 0.008 0.000 1.883 68 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 68 A C 2.330 179.915 177.584 0.001 0.000 1.186 68 A CA 1.826 53.868 52.037 0.007 0.000 0.624 68 A CB -1.634 17.382 19.000 0.027 0.000 0.822 68 A HN 0.528 nan 8.150 nan 0.000 0.444 69 G N -1.063 107.746 108.800 0.015 0.000 2.414 69 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.215 69 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.215 69 G C 1.950 176.828 174.900 -0.037 0.000 1.188 69 G CA 1.549 46.654 45.100 0.008 0.000 0.783 69 G HN 0.609 nan 8.290 nan 0.000 0.537 70 S N 0.041 115.725 115.700 -0.026 0.000 2.374 70 S HA -0.065 4.404 4.470 -0.001 0.000 0.227 70 S C 2.429 176.990 174.600 -0.064 0.000 1.037 70 S CA 1.320 59.496 58.200 -0.040 0.000 1.024 70 S CB -0.296 62.894 63.200 -0.016 0.000 0.861 70 S HN 0.309 nan 8.310 nan 0.000 0.456 71 L N 0.985 122.178 121.223 -0.049 0.000 2.141 71 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 71 L C 2.750 179.581 176.870 -0.065 0.000 1.094 71 L CA 1.523 56.333 54.840 -0.051 0.000 0.763 71 L CB -0.449 41.590 42.059 -0.034 0.000 0.908 71 L HN 0.433 nan 8.230 nan 0.000 0.437 72 R N -0.112 120.345 120.500 -0.072 0.000 2.115 72 R HA -0.081 4.258 4.340 -0.001 0.000 0.226 72 R C 1.758 177.970 176.300 -0.147 0.000 1.100 72 R CA 1.304 57.362 56.100 -0.070 0.000 0.980 72 R CB -0.577 29.686 30.300 -0.061 0.000 0.875 72 R HN 0.222 nan 8.270 nan 0.000 0.445 73 N N 1.208 119.740 118.700 -0.280 0.000 2.080 73 N HA -0.179 4.560 4.740 -0.001 0.000 0.189 73 N C 1.635 176.934 175.510 -0.352 0.000 1.036 73 N CA 1.748 54.425 53.050 -0.622 0.000 0.846 73 N CB -0.481 37.542 38.487 -0.773 0.000 1.015 73 N HN 0.390 nan 8.380 nan 0.000 0.423 74 R N 1.032 121.430 120.500 -0.170 0.000 2.113 74 R HA -0.120 4.219 4.340 -0.001 0.000 0.244 74 R C 1.836 178.084 176.300 -0.086 0.000 1.142 74 R CA 1.486 57.533 56.100 -0.089 0.000 0.953 74 R CB -0.511 29.742 30.300 -0.078 0.000 0.860 74 R HN -0.005 nan 8.270 nan 0.000 0.438 75 V N 0.186 120.054 119.914 -0.076 0.000 2.407 75 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 75 V C 2.516 178.564 176.094 -0.076 0.000 1.055 75 V CA 2.264 64.537 62.300 -0.044 0.000 1.049 75 V CB -0.478 31.368 31.823 0.038 0.000 0.662 75 V HN 0.686 nan 8.190 nan 0.000 0.455 76 T N -1.732 112.788 114.554 -0.057 0.000 2.904 76 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 76 T C 2.039 176.753 174.700 0.023 0.000 1.059 76 T CA 1.959 64.025 62.100 -0.058 0.000 1.137 76 T CB -0.136 68.770 68.868 0.064 0.000 0.879 76 T HN 0.483 nan 8.240 nan 0.000 0.467 77 S N 0.737 116.487 115.700 0.082 0.000 2.368 77 S HA 0.084 4.553 4.470 -0.001 0.000 0.224 77 S C 1.875 176.502 174.600 0.046 0.000 1.029 77 S CA 1.183 59.456 58.200 0.122 0.000 0.988 77 S CB -0.357 62.936 63.200 0.156 0.000 0.838 77 S HN 0.537 nan 8.310 nan 0.000 0.462 78 I N 1.372 121.926 120.570 -0.026 0.000 2.163 78 I HA -0.221 3.948 4.170 -0.001 0.000 0.243 78 I C 2.712 178.862 176.117 0.056 0.000 1.085 78 I CA 1.330 62.607 61.300 -0.039 0.000 1.347 78 I CB -0.322 37.570 38.000 -0.181 0.000 1.044 78 I HN 0.220 nan 8.210 nan 0.000 0.408 79 R N 1.162 121.632 120.500 -0.050 0.000 2.096 79 R HA -0.232 4.107 4.340 -0.001 0.000 0.235 79 R C 2.057 178.335 176.300 -0.036 0.000 1.127 79 R CA 2.119 58.164 56.100 -0.093 0.000 0.968 79 R CB -0.342 29.759 30.300 -0.331 0.000 0.861 79 R HN 0.316 nan 8.270 nan 0.000 0.440 80 N N 0.062 118.755 118.700 -0.012 0.000 2.120 80 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 80 N C 1.494 177.039 175.510 0.057 0.000 1.024 80 N CA 1.919 54.984 53.050 0.025 0.000 0.852 80 N CB -0.129 38.386 38.487 0.046 0.000 1.003 80 N HN 0.085 nan 8.380 nan 0.000 0.424 81 S N -0.213 115.548 115.700 0.102 0.000 2.387 81 S HA -0.079 4.390 4.470 -0.001 0.000 0.230 81 S C 1.502 176.147 174.600 0.074 0.000 1.035 81 S CA 0.952 59.232 58.200 0.133 0.000 1.014 81 S CB -0.251 63.131 63.200 0.304 0.000 0.836 81 S HN 0.372 nan 8.310 nan 0.000 0.466 82 L N 1.405 122.671 121.223 0.071 0.000 2.592 82 L HA 0.121 4.461 4.340 -0.001 0.000 0.227 82 L C 2.135 179.013 176.870 0.013 0.000 1.127 82 L CA 0.064 54.919 54.840 0.024 0.000 0.884 82 L CB -0.330 41.753 42.059 0.041 0.000 1.065 82 L HN 0.350 nan 8.230 nan 0.000 0.457 83 K N -0.181 120.231 120.400 0.020 0.000 2.057 83 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 83 K C 1.878 178.488 176.600 0.017 0.000 1.049 83 K CA 1.761 58.058 56.287 0.017 0.000 0.931 83 K CB -0.422 32.090 32.500 0.020 0.000 0.714 83 K HN 0.068 nan 8.250 nan 0.000 0.440 84 S N 1.305 117.016 115.700 0.018 0.000 2.406 84 S HA 0.022 4.492 4.470 -0.001 0.000 0.228 84 S C 1.977 176.584 174.600 0.012 0.000 1.020 84 S CA 0.882 59.092 58.200 0.017 0.000 0.965 84 S CB -0.294 62.919 63.200 0.021 0.000 0.798 84 S HN 0.223 nan 8.310 nan 0.000 0.488 85 I N 1.458 122.028 120.570 0.001 0.000 2.208 85 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 85 I C 2.368 178.484 176.117 -0.002 0.000 1.097 85 I CA 1.376 62.669 61.300 -0.011 0.000 1.363 85 I CB -0.178 37.795 38.000 -0.045 0.000 1.051 85 I HN 0.224 nan 8.210 nan 0.000 0.413 86 K N 0.408 120.810 120.400 0.003 0.000 2.007 86 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 86 K C 2.254 178.862 176.600 0.015 0.000 1.047 86 K CA 1.738 58.031 56.287 0.010 0.000 0.937 86 K CB -0.270 32.238 32.500 0.014 0.000 0.718 86 K HN 0.331 nan 8.250 nan 0.000 0.438 87 S N 0.870 116.579 115.700 0.016 0.000 2.419 87 S HA -0.122 4.347 4.470 -0.001 0.000 0.233 87 S C 1.383 175.994 174.600 0.017 0.000 1.016 87 S CA 0.905 59.116 58.200 0.018 0.000 0.974 87 S CB -0.027 63.184 63.200 0.018 0.000 0.786 87 S HN 0.168 nan 8.310 nan 0.000 0.492 88 Q N 0.661 120.470 119.800 0.016 0.000 2.186 88 Q HA 0.290 4.630 4.340 -0.001 0.000 0.241 88 Q C 1.240 177.250 176.000 0.017 0.000 0.849 88 Q CA 0.076 55.889 55.803 0.017 0.000 1.053 88 Q CB 0.364 29.114 28.738 0.019 0.000 1.146 88 Q HN 0.882 nan 8.270 nan 0.000 0.475 89 E N 1.700 121.909 120.200 0.014 0.000 2.130 89 E HA -0.259 4.091 4.350 -0.001 0.000 0.196 89 E C 1.622 178.230 176.600 0.014 0.000 0.998 89 E CA 1.478 57.885 56.400 0.012 0.000 0.806 89 E CB 0.239 29.945 29.700 0.011 0.000 0.738 89 E HN 0.416 nan 8.360 nan 0.000 0.459 90 E N 0.224 120.433 120.200 0.015 0.000 2.047 90 E HA -0.250 4.100 4.350 -0.001 0.000 0.191 90 E C 2.050 178.659 176.600 0.015 0.000 0.987 90 E CA 1.369 57.777 56.400 0.014 0.000 0.799 90 E CB -0.027 29.680 29.700 0.013 0.000 0.752 90 E HN 0.045 nan 8.360 nan 0.000 0.449 91 K N 0.841 121.250 120.400 0.016 0.000 2.057 91 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 91 K C 2.121 178.736 176.600 0.025 0.000 1.049 91 K CA 1.200 57.497 56.287 0.017 0.000 0.931 91 K CB -0.397 32.112 32.500 0.016 0.000 0.714 91 K HN 0.158 nan 8.250 nan 0.000 0.440 92 L N -0.124 121.117 121.223 0.031 0.000 2.046 92 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 92 L C 2.959 179.852 176.870 0.038 0.000 1.077 92 L CA 1.866 56.733 54.840 0.044 0.000 0.747 92 L CB -0.714 41.370 42.059 0.041 0.000 0.896 92 L HN 0.324 nan 8.230 nan 0.000 0.432 93 R N 0.581 121.095 120.500 0.024 0.000 2.115 93 R HA -0.143 4.196 4.340 -0.001 0.000 0.226 93 R C 2.118 178.430 176.300 0.020 0.000 1.100 93 R CA 1.589 57.700 56.100 0.019 0.000 0.980 93 R CB -0.882 29.426 30.300 0.013 0.000 0.875 93 R HN 0.305 nan 8.270 nan 0.000 0.445 94 K N 0.380 120.791 120.400 0.019 0.000 2.103 94 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 94 K C 1.652 178.263 176.600 0.018 0.000 1.048 94 K CA 1.661 57.957 56.287 0.016 0.000 0.930 94 K CB 0.161 32.669 32.500 0.013 0.000 0.716 94 K HN 0.427 nan 8.250 nan 0.000 0.444 95 E N 0.093 120.309 120.200 0.027 0.000 2.481 95 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 95 E C 1.453 178.079 176.600 0.043 0.000 1.047 95 E CA 0.487 56.906 56.400 0.032 0.000 0.867 95 E CB 0.264 29.990 29.700 0.043 0.000 0.858 95 E HN 0.289 nan 8.360 nan 0.000 0.513 96 K N 0.887 121.311 120.400 0.040 0.000 2.148 96 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 96 K C 2.086 178.704 176.600 0.029 0.000 1.050 96 K CA 0.983 57.294 56.287 0.040 0.000 0.942 96 K CB 0.203 32.720 32.500 0.028 0.000 0.724 96 K HN -0.071 nan 8.250 nan 0.000 0.446 97 S N 1.338 117.050 115.700 0.021 0.000 2.369 97 S HA -0.195 4.274 4.470 -0.001 0.000 0.225 97 S C 1.810 176.419 174.600 0.016 0.000 1.043 97 S CA 1.490 59.699 58.200 0.015 0.000 1.074 97 S CB -0.303 62.904 63.200 0.011 0.000 0.962 97 S HN 0.282 nan 8.310 nan 0.000 0.433 98 L N 0.633 121.865 121.223 0.015 0.000 2.354 98 L HA 0.162 4.501 4.340 -0.001 0.000 0.212 98 L C 0.223 177.104 176.870 0.017 0.000 1.091 98 L CA 0.460 55.306 54.840 0.011 0.000 0.828 98 L CB -0.161 41.900 42.059 0.003 0.000 0.973 98 L HN 0.241 nan 8.230 nan 0.000 0.461 99 N N 0.470 119.188 118.700 0.030 0.000 2.914 99 N HA 0.044 4.783 4.740 -0.001 0.000 0.304 99 N C 0.515 176.076 175.510 0.085 0.000 1.727 99 N CA -0.023 53.059 53.050 0.052 0.000 0.986 99 N CB 0.409 38.922 38.487 0.044 0.000 1.297 99 N HN 0.185 nan 8.380 nan 0.000 0.490 100 N N 1.707 120.442 118.700 0.058 0.000 2.043 100 N HA -0.217 4.522 4.740 -0.001 0.000 0.193 100 N C 1.315 176.859 175.510 0.057 0.000 1.037 100 N CA 1.449 54.528 53.050 0.049 0.000 0.851 100 N CB 0.331 38.836 38.487 0.029 0.000 1.027 100 N HN 0.495 nan 8.380 nan 0.000 0.422 101 E N -0.672 119.568 120.200 0.066 0.000 2.051 101 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 101 E C 2.100 178.740 176.600 0.065 0.000 0.991 101 E CA 0.837 57.270 56.400 0.055 0.000 0.799 101 E CB -0.325 29.409 29.700 0.056 0.000 0.748 101 E HN 0.374 nan 8.360 nan 0.000 0.449 102 F N 1.422 121.363 119.950 -0.014 0.000 2.095 102 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 102 F C 2.048 177.834 175.800 -0.023 0.000 1.104 102 F CA 1.362 59.351 58.000 -0.018 0.000 1.232 102 F CB -0.102 38.888 39.000 -0.017 0.000 0.987 102 F HN 0.066 nan 8.300 nan 0.000 0.475 103 I N 0.440 121.073 120.570 0.105 0.000 2.454 103 I HA -0.251 3.918 4.170 -0.001 0.000 0.254 103 I C 2.256 178.316 176.117 -0.096 0.000 1.156 103 I CA 1.266 62.565 61.300 -0.001 0.000 1.433 103 I CB -1.518 36.531 38.000 0.080 0.000 1.082 103 I HN 0.339 nan 8.210 nan 0.000 0.432 104 Q N 0.966 120.722 119.800 -0.073 0.000 2.119 104 Q HA -0.099 4.240 4.340 -0.001 0.000 0.201 104 Q C 2.253 178.176 176.000 -0.127 0.000 0.972 104 Q CA 1.413 57.170 55.803 -0.075 0.000 0.847 104 Q CB -0.191 28.523 28.738 -0.039 0.000 0.903 104 Q HN 0.291 nan 8.270 nan 0.000 0.433 105 V N 0.475 120.274 119.914 -0.192 0.000 2.295 105 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 105 V C 2.184 178.107 176.094 -0.284 0.000 1.049 105 V CA 1.507 63.665 62.300 -0.237 0.000 1.024 105 V CB -0.580 31.071 31.823 -0.287 0.000 0.648 105 V HN 0.412 nan 8.190 nan 0.000 0.447 106 I N 0.097 120.439 120.570 -0.379 0.000 2.163 106 I HA -0.246 3.924 4.170 -0.001 0.000 0.243 106 I C 2.533 178.526 176.117 -0.206 0.000 1.085 106 I CA 1.745 62.855 61.300 -0.318 0.000 1.347 106 I CB -1.289 36.531 38.000 -0.300 0.000 1.044 106 I HN 0.472 nan 8.210 nan 0.000 0.408 107 E N 0.512 120.623 120.200 -0.150 0.000 2.077 107 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 107 E C 1.747 178.294 176.600 -0.088 0.000 0.989 107 E CA 1.410 57.753 56.400 -0.095 0.000 0.800 107 E CB -0.058 29.604 29.700 -0.062 0.000 0.746 107 E HN 0.464 nan 8.360 nan 0.000 0.452 108 D N 0.461 120.802 120.400 -0.097 0.000 2.144 108 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 108 D C 1.921 178.173 176.300 -0.080 0.000 0.984 108 D CA 0.811 54.768 54.000 -0.072 0.000 0.834 108 D CB -0.118 40.643 40.800 -0.066 0.000 0.955 108 D HN 0.186 nan 8.370 nan 0.000 0.465 109 I N 0.642 121.114 120.570 -0.163 0.000 2.252 109 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 109 I C 2.431 178.383 176.117 -0.274 0.000 1.102 109 I CA 0.868 62.000 61.300 -0.281 0.000 1.385 109 I CB -0.092 37.617 38.000 -0.485 0.000 1.064 109 I HN -0.059 nan 8.210 nan 0.000 0.414 110 K N 1.126 121.403 120.400 -0.205 0.000 2.032 110 K HA -0.255 4.064 4.320 -0.001 0.000 0.209 110 K C 2.432 179.038 176.600 0.010 0.000 1.048 110 K CA 1.532 57.761 56.287 -0.098 0.000 0.927 110 K CB -0.170 32.284 32.500 -0.078 0.000 0.712 110 K HN 0.131 nan 8.250 nan 0.000 0.441 111 R N 0.608 121.109 120.500 0.002 0.000 2.083 111 R HA -0.164 4.175 4.340 -0.001 0.000 0.237 111 R C 1.533 177.876 176.300 0.072 0.000 1.137 111 R CA 2.147 58.265 56.100 0.030 0.000 0.951 111 R CB -0.288 30.018 30.300 0.011 0.000 0.851 111 R HN 0.305 nan 8.270 nan 0.000 0.434 112 D N -0.368 120.092 120.400 0.100 0.000 2.117 112 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 112 D C 1.818 178.265 176.300 0.245 0.000 0.982 112 D CA 1.055 55.150 54.000 0.159 0.000 0.828 112 D CB -0.289 40.626 40.800 0.192 0.000 0.967 112 D HN 0.155 nan 8.370 nan 0.000 0.464 113 F N 1.669 121.611 119.950 -0.014 0.000 2.146 113 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 113 F C 2.426 178.220 175.800 -0.011 0.000 1.096 113 F CA 0.742 58.734 58.000 -0.013 0.000 1.275 113 F CB -0.567 38.422 39.000 -0.018 0.000 1.008 113 F HN -0.026 nan 8.300 nan 0.000 0.480 114 E N -0.412 119.897 120.200 0.182 0.000 2.110 114 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 114 E C 2.026 178.664 176.600 0.064 0.000 0.988 114 E CA 1.240 57.697 56.400 0.095 0.000 0.804 114 E CB -0.114 29.629 29.700 0.072 0.000 0.745 114 E HN 0.252 nan 8.360 nan 0.000 0.458 115 E N 0.622 120.860 120.200 0.063 0.000 2.051 115 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 115 E C 2.055 178.668 176.600 0.022 0.000 0.991 115 E CA 1.306 57.730 56.400 0.040 0.000 0.799 115 E CB -0.145 29.578 29.700 0.038 0.000 0.748 115 E HN -0.021 nan 8.360 nan 0.000 0.449 116 S N -0.007 115.697 115.700 0.007 0.000 2.365 116 S HA -0.187 4.282 4.470 -0.001 0.000 0.225 116 S C 1.990 176.575 174.600 -0.024 0.000 1.039 116 S CA 1.416 59.595 58.200 -0.034 0.000 1.033 116 S CB -0.405 62.729 63.200 -0.111 0.000 0.887 116 S HN 0.290 nan 8.310 nan 0.000 0.447 117 I N 1.227 121.793 120.570 -0.007 0.000 2.163 117 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 117 I C 2.130 178.270 176.117 0.039 0.000 1.085 117 I CA 1.149 62.459 61.300 0.017 0.000 1.347 117 I CB -0.428 37.590 38.000 0.031 0.000 1.044 117 I HN 0.240 nan 8.210 nan 0.000 0.408 118 L N 0.047 121.292 121.223 0.037 0.000 1.994 118 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 118 L C 2.574 179.458 176.870 0.024 0.000 1.071 118 L CA 1.484 56.346 54.840 0.037 0.000 0.745 118 L CB -0.624 41.455 42.059 0.033 0.000 0.892 118 L HN 0.253 nan 8.230 nan 0.000 0.431 119 L N -0.499 120.733 121.223 0.014 0.000 2.017 119 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 119 L C 2.521 179.392 176.870 0.001 0.000 1.073 119 L CA 1.480 56.323 54.840 0.006 0.000 0.745 119 L CB -0.406 41.653 42.059 0.001 0.000 0.894 119 L HN 0.290 nan 8.230 nan 0.000 0.432 120 E N -0.535 119.663 120.200 -0.003 0.000 2.158 120 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 120 E C 2.288 178.886 176.600 -0.002 0.000 0.982 120 E CA 1.143 57.537 56.400 -0.010 0.000 0.823 120 E CB 0.023 29.709 29.700 -0.024 0.000 0.766 120 E HN 0.476 nan 8.360 nan 0.000 0.468 121 S N 1.146 116.855 115.700 0.015 0.000 2.383 121 S HA -0.239 4.231 4.470 -0.001 0.000 0.229 121 S C 1.814 176.413 174.600 -0.002 0.000 1.030 121 S CA 1.217 59.427 58.200 0.017 0.000 1.002 121 S CB -0.247 62.985 63.200 0.054 0.000 0.829 121 S HN 0.212 nan 8.310 nan 0.000 0.467 122 E N 1.220 121.423 120.200 0.004 0.000 2.085 122 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 122 E C 1.804 178.400 176.600 -0.007 0.000 0.994 122 E CA 1.410 57.810 56.400 0.001 0.000 0.801 122 E CB -0.208 29.496 29.700 0.006 0.000 0.743 122 E HN 0.543 nan 8.360 nan 0.000 0.453 123 D N 0.094 120.489 120.400 -0.008 0.000 2.104 123 D HA -0.140 4.500 4.640 -0.001 0.000 0.194 123 D C 2.105 178.395 176.300 -0.016 0.000 0.994 123 D CA 0.929 54.923 54.000 -0.011 0.000 0.830 123 D CB -0.287 40.506 40.800 -0.011 0.000 0.959 123 D HN 0.013 nan 8.370 nan 0.000 0.452 124 V N 1.255 121.156 119.914 -0.021 0.000 2.287 124 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 124 V C 2.595 178.663 176.094 -0.043 0.000 1.053 124 V CA 1.218 63.501 62.300 -0.029 0.000 1.027 124 V CB -0.447 31.353 31.823 -0.038 0.000 0.646 124 V HN 0.169 nan 8.190 nan 0.000 0.447 125 I N -0.510 120.027 120.570 -0.054 0.000 2.151 125 I HA -0.303 3.867 4.170 -0.001 0.000 0.243 125 I C 2.812 178.899 176.117 -0.051 0.000 1.080 125 I CA 1.807 63.062 61.300 -0.075 0.000 1.339 125 I CB -0.410 37.552 38.000 -0.062 0.000 1.039 125 I HN 0.212 nan 8.210 nan 0.000 0.409 126 R N 0.369 120.853 120.500 -0.027 0.000 2.081 126 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 126 R C 2.314 178.606 176.300 -0.013 0.000 1.131 126 R CA 1.490 57.581 56.100 -0.016 0.000 0.960 126 R CB -0.404 29.891 30.300 -0.008 0.000 0.856 126 R HN 0.378 nan 8.270 nan 0.000 0.436 127 I N 0.600 121.163 120.570 -0.011 0.000 2.226 127 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 127 I C 2.124 178.249 176.117 0.014 0.000 1.100 127 I CA 0.904 62.204 61.300 0.001 0.000 1.374 127 I CB -0.246 37.757 38.000 0.005 0.000 1.057 127 I HN 0.088 nan 8.210 nan 0.000 0.413 128 I N 0.770 121.342 120.570 0.003 0.000 2.127 128 I HA -0.313 3.856 4.170 -0.001 0.000 0.241 128 I C 2.193 178.319 176.117 0.016 0.000 1.075 128 I CA 1.812 63.122 61.300 0.015 0.000 1.334 128 I CB -1.351 36.611 38.000 -0.064 0.000 1.040 128 I HN 0.276 nan 8.210 nan 0.000 0.405 129 D N 0.377 120.764 120.400 -0.020 0.000 2.144 129 D HA -0.193 4.447 4.640 -0.001 0.000 0.200 129 D C 1.823 178.125 176.300 0.003 0.000 0.978 129 D CA 1.166 55.157 54.000 -0.016 0.000 0.833 129 D CB -0.279 40.508 40.800 -0.023 0.000 0.961 129 D HN 0.317 nan 8.370 nan 0.000 0.470 130 D N -0.282 120.119 120.400 0.002 0.000 2.263 130 D HA -0.064 4.576 4.640 -0.001 0.000 0.208 130 D C 1.140 177.436 176.300 -0.006 0.000 0.971 130 D CA 0.800 54.798 54.000 -0.003 0.000 0.867 130 D CB 0.137 40.933 40.800 -0.007 0.000 0.929 130 D HN 0.058 nan 8.370 nan 0.000 0.492 131 N N -0.631 118.076 118.700 0.011 0.000 2.159 131 N HA 0.003 4.742 4.740 -0.001 0.000 0.217 131 N C 1.289 176.819 175.510 0.034 0.000 1.223 131 N CA -0.128 52.913 53.050 -0.015 0.000 0.896 131 N CB 0.722 39.198 38.487 -0.020 0.000 1.064 131 N HN 0.131 nan 8.380 nan 0.000 0.518 132 L N 1.203 122.493 121.223 0.112 0.000 2.013 132 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 132 L C 1.766 178.742 176.870 0.177 0.000 1.073 132 L CA 1.479 56.447 54.840 0.214 0.000 0.753 132 L CB -0.453 41.662 42.059 0.094 0.000 0.890 132 L HN 0.023 nan 8.230 nan 0.000 0.432 133 L N -0.972 120.286 121.223 0.059 0.000 2.191 133 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 133 L C 2.086 178.945 176.870 -0.017 0.000 1.103 133 L CA 1.300 56.155 54.840 0.024 0.000 0.769 133 L CB -0.747 41.313 42.059 0.002 0.000 0.908 133 L HN 0.311 nan 8.230 nan 0.000 0.438 134 M N -1.940 117.604 119.600 -0.094 0.000 2.659 134 M HA -0.001 4.479 4.480 -0.001 0.000 0.243 134 M C -0.099 176.027 176.300 -0.290 0.000 1.111 134 M CA 0.146 55.330 55.300 -0.195 0.000 1.070 134 M CB -1.130 31.320 32.600 -0.251 0.000 1.525 134 M HN 0.038 nan 8.290 nan 0.000 0.517 135 Y N 0.770 121.055 120.300 -0.025 0.000 2.595 135 Y HA 0.128 4.678 4.550 -0.001 0.000 0.347 135 Y C 1.712 177.588 175.900 -0.040 0.000 1.025 135 Y CA -0.469 57.614 58.100 -0.029 0.000 1.295 135 Y CB 0.271 38.721 38.460 -0.017 0.000 1.147 135 Y HN 0.259 nan 8.280 nan 0.000 0.515 136 S N 0.335 116.071 115.700 0.061 0.000 2.428 136 S HA -0.120 4.349 4.470 -0.001 0.000 0.230 136 S C 0.602 175.197 174.600 -0.008 0.000 1.014 136 S CA 0.073 58.277 58.200 0.007 0.000 0.957 136 S CB -0.142 63.046 63.200 -0.020 0.000 0.784 136 S HN 0.730 nan 8.310 nan 0.000 0.499 137 E N 1.543 121.761 120.200 0.031 0.000 2.351 137 E HA 0.001 4.350 4.350 -0.001 0.000 0.266 137 E C 0.528 177.117 176.600 -0.019 0.000 1.031 137 E CA -0.168 56.232 56.400 0.000 0.000 0.911 137 E CB 0.486 30.201 29.700 0.024 0.000 0.986 137 E HN 0.299 nan 8.360 nan 0.000 0.446 138 E N 3.364 123.511 120.200 -0.089 0.000 2.153 138 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 138 E C 1.689 178.312 176.600 0.038 0.000 0.988 138 E CA 1.128 57.462 56.400 -0.110 0.000 0.811 138 E CB -0.147 29.323 29.700 -0.382 0.000 0.746 138 E HN 0.806 nan 8.360 nan 0.000 0.466 139 G N 1.193 110.021 108.800 0.046 0.000 2.408 139 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.217 139 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.217 139 G C 1.740 176.669 174.900 0.049 0.000 1.150 139 G CA 0.979 46.125 45.100 0.076 0.000 0.776 139 G HN 0.377 nan 8.290 nan 0.000 0.542 140 A N 0.907 123.712 122.820 -0.025 0.000 1.898 140 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 140 A C 2.425 179.901 177.584 -0.181 0.000 1.181 140 A CA 1.428 53.372 52.037 -0.155 0.000 0.620 140 A CB -0.362 18.525 19.000 -0.189 0.000 0.819 140 A HN 0.325 nan 8.150 nan 0.000 0.442 141 R N -0.463 119.993 120.500 -0.073 0.000 2.083 141 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 141 R C 2.484 178.781 176.300 -0.005 0.000 1.137 141 R CA 1.345 57.427 56.100 -0.029 0.000 0.951 141 R CB -0.506 29.815 30.300 0.034 0.000 0.851 141 R HN 0.517 nan 8.270 nan 0.000 0.434 142 A N 0.855 123.709 122.820 0.057 0.000 1.898 142 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 142 A C 1.981 179.594 177.584 0.048 0.000 1.181 142 A CA 1.086 53.166 52.037 0.073 0.000 0.620 142 A CB -0.677 18.402 19.000 0.132 0.000 0.819 142 A HN 0.376 nan 8.150 nan 0.000 0.442 143 F N 0.546 120.449 119.950 -0.078 0.000 2.091 143 F HA -0.299 4.227 4.527 -0.001 0.000 0.299 143 F C 2.455 178.168 175.800 -0.144 0.000 1.103 143 F CA 1.961 59.904 58.000 -0.096 0.000 1.228 143 F CB -0.629 38.297 39.000 -0.124 0.000 0.984 143 F HN 0.301 nan 8.300 nan 0.000 0.477 144 C N 0.579 119.842 119.300 -0.062 0.000 2.425 144 C HA -0.153 4.307 4.460 -0.001 0.000 0.277 144 C C 2.796 177.613 174.990 -0.288 0.000 1.280 144 C CA 1.205 60.112 59.018 -0.185 0.000 1.744 144 C CB -1.281 26.360 27.740 -0.166 0.000 1.989 144 C HN 0.538 nan 8.230 nan 0.000 0.491 145 I N 0.528 120.949 120.570 -0.248 0.000 2.406 145 I HA -0.145 4.024 4.170 -0.001 0.000 0.249 145 I C 2.614 178.530 176.117 -0.336 0.000 1.122 145 I CA 1.164 62.266 61.300 -0.331 0.000 1.431 145 I CB -0.542 37.350 38.000 -0.180 0.000 1.087 145 I HN 0.355 nan 8.210 nan 0.000 0.424 146 K N 1.669 121.929 120.400 -0.233 0.000 2.063 146 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 146 K C 2.196 178.620 176.600 -0.293 0.000 1.048 146 K CA 1.457 57.637 56.287 -0.177 0.000 0.928 146 K CB -0.088 32.348 32.500 -0.107 0.000 0.713 146 K HN 0.285 nan 8.250 nan 0.000 0.442 147 L N 0.962 121.937 121.223 -0.413 0.000 2.042 147 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 147 L C 2.471 179.116 176.870 -0.375 0.000 1.076 147 L CA 1.547 56.146 54.840 -0.403 0.000 0.749 147 L CB -0.329 41.476 42.059 -0.424 0.000 0.893 147 L HN 0.259 nan 8.230 nan 0.000 0.432 148 K N -0.415 119.717 120.400 -0.446 0.000 2.097 148 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 148 K C 2.051 178.463 176.600 -0.314 0.000 1.049 148 K CA 1.246 57.237 56.287 -0.492 0.000 0.933 148 K CB -0.395 31.505 32.500 -1.001 0.000 0.717 148 K HN 0.405 nan 8.250 nan 0.000 0.442 149 G N 1.905 110.471 108.800 -0.389 0.000 2.421 149 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 149 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 149 G C 1.046 175.614 174.900 -0.554 0.000 1.171 149 G CA 0.918 45.668 45.100 -0.584 0.000 0.775 149 G HN 0.182 nan 8.290 nan 0.000 0.543 150 D N 0.665 120.818 120.400 -0.411 0.000 2.104 150 D HA -0.085 4.555 4.640 -0.001 0.000 0.194 150 D C 2.664 178.497 176.300 -0.778 0.000 0.994 150 D CA 0.593 54.337 54.000 -0.427 0.000 0.830 150 D CB -0.376 40.180 40.800 -0.407 0.000 0.959 150 D HN 0.290 nan 8.370 nan 0.000 0.452 151 L N 0.112 120.997 121.223 -0.562 0.000 2.083 151 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 151 L C 2.550 179.316 176.870 -0.173 0.000 1.083 151 L CA 0.679 55.290 54.840 -0.381 0.000 0.752 151 L CB -0.318 41.627 42.059 -0.190 0.000 0.899 151 L HN 0.047 nan 8.230 nan 0.000 0.433 152 M N -0.522 119.003 119.600 -0.124 0.000 2.117 152 M HA -0.221 4.258 4.480 -0.001 0.000 0.262 152 M C 2.389 178.675 176.300 -0.023 0.000 1.065 152 M CA 1.627 56.904 55.300 -0.038 0.000 1.114 152 M CB -1.161 31.429 32.600 -0.017 0.000 1.361 152 M HN 0.218 nan 8.290 nan 0.000 0.408 153 R N -0.344 120.122 120.500 -0.057 0.000 2.103 153 R HA -0.217 4.122 4.340 -0.001 0.000 0.242 153 R C 2.110 178.519 176.300 0.182 0.000 1.142 153 R CA 1.755 57.892 56.100 0.061 0.000 0.960 153 R CB -0.255 30.110 30.300 0.107 0.000 0.858 153 R HN 0.235 nan 8.270 nan 0.000 0.439 154 Y N 0.885 121.214 120.300 0.049 0.000 2.224 154 Y HA -0.153 4.397 4.550 -0.001 0.000 0.289 154 Y C 2.093 178.013 175.900 0.033 0.000 1.146 154 Y CA 0.993 59.117 58.100 0.040 0.000 1.182 154 Y CB -0.507 37.969 38.460 0.027 0.000 0.983 154 Y HN 0.095 nan 8.280 nan 0.000 0.524 155 K N -0.173 120.334 120.400 0.178 0.000 2.057 155 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 155 K C 2.317 178.967 176.600 0.085 0.000 1.050 155 K CA 1.121 57.471 56.287 0.104 0.000 0.935 155 K CB -0.358 32.180 32.500 0.064 0.000 0.715 155 K HN 0.212 nan 8.250 nan 0.000 0.439 156 A N 1.649 124.519 122.820 0.083 0.000 2.070 156 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 156 A C 1.676 179.305 177.584 0.075 0.000 1.159 156 A CA 1.296 53.373 52.037 0.067 0.000 0.656 156 A CB -0.291 18.747 19.000 0.063 0.000 0.800 156 A HN 0.315 nan 8.150 nan 0.000 0.453 157 E N -0.870 119.390 120.200 0.099 0.000 2.358 157 E HA 0.029 4.379 4.350 -0.001 0.000 0.195 157 E C 1.371 178.010 176.600 0.064 0.000 1.010 157 E CA 0.677 57.129 56.400 0.086 0.000 0.856 157 E CB -0.021 29.741 29.700 0.103 0.000 0.795 157 E HN 0.740 nan 8.360 nan 0.000 0.504 158 I N 0.191 120.800 120.570 0.065 0.000 3.300 158 I HA 0.015 4.185 4.170 -0.001 0.000 0.279 158 I C 0.853 176.994 176.117 0.041 0.000 1.172 158 I CA -0.014 61.317 61.300 0.051 0.000 1.431 158 I CB 0.387 38.420 38.000 0.057 0.000 1.240 158 I HN -0.064 nan 8.210 nan 0.000 0.453 159 L N 1.510 122.758 121.223 0.042 0.000 2.472 159 L HA 0.209 4.549 4.340 -0.001 0.000 0.260 159 L C 0.129 177.015 176.870 0.027 0.000 1.209 159 L CA -0.034 54.824 54.840 0.031 0.000 0.817 159 L CB 0.227 42.302 42.059 0.028 0.000 1.106 159 L HN 0.026 nan 8.230 nan 0.000 0.479 160 K N 0.642 121.054 120.400 0.020 0.000 2.350 160 K HA 0.395 4.715 4.320 -0.001 0.000 0.241 160 K C -0.449 176.158 176.600 0.012 0.000 0.994 160 K CA -0.728 55.569 56.287 0.017 0.000 0.839 160 K CB 1.417 33.926 32.500 0.015 0.000 1.244 160 K HN 0.652 nan 8.250 nan 0.000 0.443 161 D N 0.524 120.930 120.400 0.010 0.000 3.528 161 D HA -0.267 4.373 4.640 -0.001 0.000 0.163 161 D C 1.080 177.383 176.300 0.004 0.000 1.069 161 D CA 1.368 55.372 54.000 0.006 0.000 1.082 161 D CB -0.337 40.466 40.800 0.005 0.000 0.538 161 D HN 0.658 nan 8.370 nan 0.000 0.579 162 E N 1.192 121.392 120.200 0.001 0.000 2.106 162 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 162 E C 1.811 178.408 176.600 -0.004 0.000 0.984 162 E CA 1.597 57.995 56.400 -0.003 0.000 0.806 162 E CB -0.127 29.570 29.700 -0.005 0.000 0.750 162 E HN 0.306 nan 8.360 nan 0.000 0.458 163 E N 0.484 120.684 120.200 -0.000 0.000 2.160 163 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 163 E C 1.903 178.505 176.600 0.003 0.000 0.991 163 E CA 1.025 57.425 56.400 0.001 0.000 0.810 163 E CB -0.174 29.529 29.700 0.005 0.000 0.742 163 E HN 0.314 nan 8.360 nan 0.000 0.466 164 K N 0.776 121.181 120.400 0.007 0.000 2.031 164 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 164 K C 1.740 178.343 176.600 0.006 0.000 1.049 164 K CA 1.046 57.341 56.287 0.013 0.000 0.939 164 K CB 0.054 32.565 32.500 0.019 0.000 0.717 164 K HN -0.057 nan 8.250 nan 0.000 0.438 165 N N 1.363 120.063 118.700 0.000 0.000 2.149 165 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 165 N C 1.784 177.281 175.510 -0.021 0.000 1.019 165 N CA 1.325 54.371 53.050 -0.007 0.000 0.857 165 N CB -0.200 38.282 38.487 -0.008 0.000 0.997 165 N HN 0.376 nan 8.380 nan 0.000 0.426 166 Q N -0.198 119.587 119.800 -0.025 0.000 2.084 166 Q HA -0.032 4.307 4.340 -0.001 0.000 0.202 166 Q C 2.234 178.199 176.000 -0.058 0.000 0.978 166 Q CA 1.199 56.976 55.803 -0.042 0.000 0.844 166 Q CB -0.133 28.584 28.738 -0.034 0.000 0.898 166 Q HN 0.399 nan 8.270 nan 0.000 0.426 167 C N 0.198 119.476 119.300 -0.037 0.000 2.425 167 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 167 C C 2.480 177.441 174.990 -0.049 0.000 1.280 167 C CA 0.418 59.413 59.018 -0.039 0.000 1.744 167 C CB -0.788 26.951 27.740 -0.003 0.000 1.989 167 C HN 0.482 nan 8.230 nan 0.000 0.491 168 I N 0.747 121.303 120.570 -0.023 0.000 2.252 168 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 168 I C 2.620 178.713 176.117 -0.040 0.000 1.102 168 I CA 1.482 62.779 61.300 -0.005 0.000 1.385 168 I CB -0.526 37.484 38.000 0.018 0.000 1.064 168 I HN 0.351 nan 8.210 nan 0.000 0.414 169 K N 0.901 121.262 120.400 -0.066 0.000 2.009 169 K HA -0.255 4.064 4.320 -0.001 0.000 0.210 169 K C 2.205 178.688 176.600 -0.195 0.000 1.049 169 K CA 1.722 57.949 56.287 -0.100 0.000 0.929 169 K CB -0.060 32.386 32.500 -0.090 0.000 0.714 169 K HN 0.314 nan 8.250 nan 0.000 0.440 170 Q N -0.484 119.157 119.800 -0.265 0.000 2.124 170 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 170 Q C 2.075 177.697 176.000 -0.631 0.000 0.977 170 Q CA 1.357 56.843 55.803 -0.527 0.000 0.850 170 Q CB -0.112 28.332 28.738 -0.490 0.000 0.901 170 Q HN 0.425 nan 8.270 nan 0.000 0.429 171 A N 0.322 122.946 122.820 -0.328 0.000 1.883 171 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 171 A C 2.325 179.735 177.584 -0.290 0.000 1.186 171 A CA 1.541 53.401 52.037 -0.296 0.000 0.624 171 A CB -0.852 18.088 19.000 -0.101 0.000 0.822 171 A HN 0.219 nan 8.150 nan 0.000 0.444 172 V N -0.069 119.768 119.914 -0.127 0.000 2.252 172 V HA -0.293 3.827 4.120 -0.001 0.000 0.249 172 V C 2.668 178.625 176.094 -0.227 0.000 1.056 172 V CA 2.445 64.684 62.300 -0.102 0.000 1.022 172 V CB -1.304 30.527 31.823 0.013 0.000 0.641 172 V HN 0.665 nan 8.190 nan 0.000 0.445 173 E N -0.672 119.366 120.200 -0.270 0.000 2.049 173 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 173 E C 1.892 178.382 176.600 -0.182 0.000 1.007 173 E CA 1.957 58.197 56.400 -0.268 0.000 0.809 173 E CB -0.667 28.789 29.700 -0.408 0.000 0.749 173 E HN 0.817 nan 8.360 nan 0.000 0.450 174 F N -1.003 118.796 119.950 -0.252 0.000 2.146 174 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 174 F C 2.417 178.042 175.800 -0.292 0.000 1.096 174 F CA 0.996 58.821 58.000 -0.291 0.000 1.275 174 F CB -0.308 38.456 39.000 -0.394 0.000 1.008 174 F HN 0.189 nan 8.300 nan 0.000 0.480 175 Y N 0.702 120.912 120.300 -0.151 0.000 2.181 175 Y HA -0.195 4.355 4.550 -0.001 0.000 0.288 175 Y C 2.387 178.080 175.900 -0.345 0.000 1.146 175 Y CA 0.813 58.694 58.100 -0.365 0.000 1.164 175 Y CB -0.934 37.039 38.460 -0.810 0.000 0.982 175 Y HN 0.043 nan 8.280 nan 0.000 0.515 176 E N -0.220 119.861 120.200 -0.198 0.000 2.150 176 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 176 E C 1.730 178.325 176.600 -0.007 0.000 0.985 176 E CA 1.280 57.632 56.400 -0.080 0.000 0.814 176 E CB -0.232 29.432 29.700 -0.059 0.000 0.752 176 E HN 0.470 nan 8.360 nan 0.000 0.466 177 D N 0.735 121.137 120.400 0.004 0.000 2.084 177 D HA -0.072 4.567 4.640 -0.001 0.000 0.196 177 D C 1.926 178.251 176.300 0.042 0.000 0.985 177 D CA 1.633 55.654 54.000 0.035 0.000 0.826 177 D CB -0.116 40.730 40.800 0.077 0.000 0.978 177 D HN 0.063 nan 8.370 nan 0.000 0.456 178 A N 0.537 123.386 122.820 0.049 0.000 1.917 178 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 178 A C 2.610 180.243 177.584 0.083 0.000 1.182 178 A CA 1.430 53.504 52.037 0.063 0.000 0.633 178 A CB -0.955 18.082 19.000 0.061 0.000 0.819 178 A HN 0.380 nan 8.150 nan 0.000 0.448 179 L N -0.481 120.794 121.223 0.086 0.000 2.017 179 L HA -0.292 4.047 4.340 -0.001 0.000 0.208 179 L C 3.046 179.948 176.870 0.054 0.000 1.073 179 L CA 1.897 56.816 54.840 0.130 0.000 0.745 179 L CB -0.687 41.477 42.059 0.175 0.000 0.894 179 L HN 0.724 nan 8.230 nan 0.000 0.432 180 Q N -0.150 119.648 119.800 -0.004 0.000 2.124 180 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 180 Q C 2.139 178.008 176.000 -0.220 0.000 0.977 180 Q CA 1.313 57.053 55.803 -0.105 0.000 0.850 180 Q CB -0.381 28.310 28.738 -0.079 0.000 0.901 180 Q HN 0.328 nan 8.270 nan 0.000 0.429 181 R N 0.781 121.207 120.500 -0.124 0.000 2.081 181 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 181 R C 2.163 178.410 176.300 -0.088 0.000 1.131 181 R CA 1.809 57.842 56.100 -0.112 0.000 0.960 181 R CB -0.142 30.264 30.300 0.176 0.000 0.856 181 R HN 0.481 nan 8.270 nan 0.000 0.436 182 E N 0.018 120.211 120.200 -0.012 0.000 2.072 182 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 182 E C 2.110 178.570 176.600 -0.232 0.000 0.985 182 E CA 0.933 57.346 56.400 0.023 0.000 0.801 182 E CB 0.054 29.875 29.700 0.202 0.000 0.750 182 E HN 0.245 nan 8.360 nan 0.000 0.452 183 R N 0.237 120.431 120.500 -0.509 0.000 2.092 183 R HA -0.023 4.316 4.340 -0.001 0.000 0.231 183 R C 2.481 178.433 176.300 -0.581 0.000 1.119 183 R CA 1.238 56.709 56.100 -1.048 0.000 0.970 183 R CB -0.125 29.583 30.300 -0.986 0.000 0.864 183 R HN 0.023 nan 8.270 nan 0.000 0.440 184 S N 0.060 115.448 115.700 -0.520 0.000 2.368 184 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 184 S C 1.490 175.908 174.600 -0.304 0.000 1.029 184 S CA 1.173 59.041 58.200 -0.554 0.000 0.988 184 S CB -0.016 62.533 63.200 -1.084 0.000 0.838 184 S HN 0.276 nan 8.310 nan 0.000 0.462 185 F N 0.294 120.216 119.950 -0.048 0.000 2.694 185 F HA 0.381 4.908 4.527 -0.001 0.000 0.292 185 F C 0.331 176.137 175.800 0.009 0.000 1.121 185 F CA -0.361 57.633 58.000 -0.010 0.000 1.352 185 F CB 0.360 39.359 39.000 -0.001 0.000 1.107 185 F HN -0.068 nan 8.300 nan 0.000 0.597 186 L N 1.316 122.638 121.223 0.166 0.000 2.289 186 L HA 0.452 4.791 4.340 -0.001 0.000 0.285 186 L C 0.525 177.467 176.870 0.120 0.000 1.049 186 L CA -0.591 54.331 54.840 0.136 0.000 0.804 186 L CB 0.861 42.999 42.059 0.133 0.000 1.195 186 L HN 0.060 nan 8.230 nan 0.000 0.428 187 E N 3.749 124.002 120.200 0.089 0.000 2.384 187 E HA 0.091 4.440 4.350 -0.001 0.000 0.266 187 E C 0.394 177.012 176.600 0.031 0.000 1.012 187 E CA -0.494 55.941 56.400 0.060 0.000 0.901 187 E CB 0.180 29.906 29.700 0.044 0.000 0.967 187 E HN 0.580 nan 8.360 nan 0.000 0.435 188 K N 0.750 121.143 120.400 -0.011 0.000 3.278 188 K HA -0.245 4.074 4.320 -0.001 0.000 0.270 188 K C 0.787 177.278 176.600 -0.182 0.000 0.955 188 K CA 0.963 57.185 56.287 -0.108 0.000 0.723 188 K CB -1.872 30.585 32.500 -0.072 0.000 1.382 188 K HN 0.934 nan 8.250 nan 0.000 0.461 189 Y N -1.188 118.996 120.300 -0.194 0.000 2.207 189 Y HA -0.072 4.477 4.550 -0.001 0.000 0.287 189 Y C -1.035 174.605 175.900 -0.433 0.000 1.156 189 Y CA 0.711 58.624 58.100 -0.313 0.000 1.182 189 Y CB -1.367 36.838 38.460 -0.425 0.000 0.979 189 Y HN 0.111 nan 8.280 nan 0.000 0.521 190 P HA -0.114 nan 4.420 nan 0.000 0.221 190 P C 1.044 178.181 177.300 -0.272 0.000 1.145 190 P CA 2.343 65.072 63.100 -0.618 0.000 0.795 190 P CB -0.114 31.215 31.700 -0.619 0.000 0.775 191 S N -3.398 112.071 115.700 -0.385 0.000 2.593 191 S HA 0.099 4.569 4.470 -0.001 0.000 0.236 191 S C 0.427 174.842 174.600 -0.309 0.000 0.991 191 S CA -0.536 57.324 58.200 -0.567 0.000 0.963 191 S CB -0.511 61.916 63.200 -1.289 0.000 0.865 191 S HN -0.010 nan 8.310 nan 0.000 0.488 192 D N 3.142 123.487 120.400 -0.091 0.000 2.312 192 D HA 0.195 4.834 4.640 -0.001 0.000 0.252 192 D C -1.506 174.851 176.300 0.095 0.000 1.150 192 D CA -1.762 52.252 54.000 0.024 0.000 0.870 192 D CB 1.947 42.802 40.800 0.091 0.000 1.153 192 D HN 0.048 nan 8.370 nan 0.000 0.457 193 P HA -0.154 nan 4.420 nan 0.000 0.218 193 P C 1.687 179.052 177.300 0.109 0.000 1.149 193 P CA 0.325 63.471 63.100 0.076 0.000 0.817 193 P CB 0.402 32.143 31.700 0.069 0.000 0.785 194 L N -0.747 120.563 121.223 0.144 0.000 2.017 194 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 194 L C 2.684 179.656 176.870 0.170 0.000 1.073 194 L CA 1.754 56.698 54.840 0.174 0.000 0.745 194 L CB -1.842 40.339 42.059 0.203 0.000 0.894 194 L HN -0.159 nan 8.230 nan 0.000 0.432 195 Y N -0.113 120.238 120.300 0.085 0.000 2.097 195 Y HA -0.268 4.281 4.550 -0.001 0.000 0.282 195 Y C 2.240 178.179 175.900 0.066 0.000 1.152 195 Y CA 2.234 60.388 58.100 0.091 0.000 1.136 195 Y CB -0.447 38.097 38.460 0.140 0.000 0.975 195 Y HN 0.213 nan 8.280 nan 0.000 0.498 196 L N -0.511 120.714 121.223 0.004 0.000 2.217 196 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 196 L C 2.698 179.515 176.870 -0.088 0.000 1.107 196 L CA 0.890 55.667 54.840 -0.106 0.000 0.783 196 L CB -0.824 41.230 42.059 -0.008 0.000 0.919 196 L HN 0.330 nan 8.230 nan 0.000 0.442 197 A N -0.268 122.539 122.820 -0.022 0.000 1.929 197 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 197 A C 2.356 179.915 177.584 -0.042 0.000 1.176 197 A CA 2.004 54.037 52.037 -0.008 0.000 0.628 197 A CB -0.710 18.316 19.000 0.042 0.000 0.816 197 A HN 0.367 nan 8.150 nan 0.000 0.444 198 T N 0.706 115.226 114.554 -0.056 0.000 2.737 198 T HA -0.094 4.255 4.350 -0.001 0.000 0.265 198 T C 1.808 176.434 174.700 -0.124 0.000 1.038 198 T CA 1.325 63.385 62.100 -0.067 0.000 1.144 198 T CB -0.301 68.563 68.868 -0.006 0.000 0.866 198 T HN 0.288 nan 8.240 nan 0.000 0.434 199 I N 1.218 121.673 120.570 -0.192 0.000 2.118 199 I HA -0.141 4.028 4.170 -0.001 0.000 0.241 199 I C 2.409 178.512 176.117 -0.023 0.000 1.070 199 I CA 1.230 62.465 61.300 -0.108 0.000 1.327 199 I CB -1.348 36.439 38.000 -0.354 0.000 1.034 199 I HN 0.220 nan 8.210 nan 0.000 0.405 200 L N 1.528 122.708 121.223 -0.073 0.000 1.989 200 L HA -0.220 4.119 4.340 -0.001 0.000 0.211 200 L C 2.100 178.935 176.870 -0.058 0.000 1.071 200 L CA 2.026 56.840 54.840 -0.043 0.000 0.749 200 L CB -0.975 41.064 42.059 -0.033 0.000 0.890 200 L HN 0.195 nan 8.230 nan 0.000 0.431 201 N N -1.618 117.011 118.700 -0.119 0.000 2.244 201 N HA -0.219 4.521 4.740 -0.001 0.000 0.183 201 N C 1.753 177.039 175.510 -0.373 0.000 1.016 201 N CA 1.281 54.225 53.050 -0.177 0.000 0.866 201 N CB -0.531 37.882 38.487 -0.123 0.000 0.980 201 N HN 0.467 nan 8.380 nan 0.000 0.430 202 Y N 1.401 121.254 120.300 -0.745 0.000 2.220 202 Y HA -0.077 4.472 4.550 -0.001 0.000 0.291 202 Y C 2.556 178.319 175.900 -0.229 0.000 1.129 202 Y CA 1.251 58.943 58.100 -0.680 0.000 1.161 202 Y CB -0.935 37.215 38.460 -0.517 0.000 0.997 202 Y HN 0.070 nan 8.280 nan 0.000 0.522 203 T N -0.089 114.439 114.554 -0.043 0.000 2.915 203 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 203 T C 2.078 176.805 174.700 0.046 0.000 1.071 203 T CA 1.537 63.635 62.100 -0.004 0.000 1.132 203 T CB -0.497 68.461 68.868 0.151 0.000 0.878 203 T HN 0.366 nan 8.240 nan 0.000 0.479 204 I N 0.449 121.034 120.570 0.025 0.000 2.179 204 I HA -0.101 4.068 4.170 -0.001 0.000 0.242 204 I C 2.366 178.545 176.117 0.104 0.000 1.088 204 I CA 1.097 62.428 61.300 0.051 0.000 1.357 204 I CB -0.371 37.648 38.000 0.033 0.000 1.051 204 I HN 0.291 nan 8.210 nan 0.000 0.409 205 L N 1.009 122.290 121.223 0.096 0.000 2.012 205 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 205 L C 2.451 179.371 176.870 0.083 0.000 1.073 205 L CA 1.944 56.871 54.840 0.144 0.000 0.748 205 L CB -0.510 41.716 42.059 0.277 0.000 0.891 205 L HN 0.057 nan 8.230 nan 0.000 0.431 206 K N -1.635 118.751 120.400 -0.022 0.000 2.063 206 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 206 K C 2.140 178.736 176.600 -0.007 0.000 1.048 206 K CA 2.174 58.404 56.287 -0.095 0.000 0.928 206 K CB -0.539 31.802 32.500 -0.264 0.000 0.713 206 K HN 0.354 nan 8.250 nan 0.000 0.442 207 Y N 1.289 121.557 120.300 -0.053 0.000 2.114 207 Y HA -0.291 4.259 4.550 -0.001 0.000 0.284 207 Y C 2.391 178.287 175.900 -0.006 0.000 1.143 207 Y CA 1.863 59.948 58.100 -0.024 0.000 1.135 207 Y CB 0.128 38.582 38.460 -0.010 0.000 0.980 207 Y HN 0.137 nan 8.280 nan 0.000 0.499 208 D N -0.971 119.576 120.400 0.244 0.000 2.584 208 D HA -0.050 4.589 4.640 -0.001 0.000 0.254 208 D C 2.009 178.368 176.300 0.099 0.000 1.085 208 D CA 0.973 55.076 54.000 0.172 0.000 0.971 208 D CB -0.409 40.480 40.800 0.148 0.000 1.103 208 D HN 0.308 nan 8.370 nan 0.000 0.453 209 L N 0.416 121.696 121.223 0.095 0.000 2.156 209 L HA 0.052 4.391 4.340 -0.001 0.000 0.208 209 L C 2.485 179.384 176.870 0.049 0.000 1.095 209 L CA 0.471 55.355 54.840 0.073 0.000 0.770 209 L CB -0.043 42.068 42.059 0.088 0.000 0.914 209 L HN 0.071 nan 8.230 nan 0.000 0.439 210 L N -0.621 120.627 121.223 0.042 0.000 2.492 210 L HA 0.133 4.472 4.340 -0.001 0.000 0.223 210 L C 1.286 178.149 176.870 -0.011 0.000 1.132 210 L CA 0.470 55.316 54.840 0.011 0.000 0.850 210 L CB -0.378 41.678 42.059 -0.005 0.000 0.966 210 L HN 0.445 nan 8.230 nan 0.000 0.454 211 G N 1.241 110.037 108.800 -0.006 0.000 2.246 211 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.273 211 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.273 211 G C 0.038 174.893 174.900 -0.075 0.000 1.055 211 G CA 0.400 45.483 45.100 -0.028 0.000 0.851 211 G HN 0.387 nan 8.290 nan 0.000 0.500 212 N N -0.054 118.579 118.700 -0.111 0.000 2.813 212 N HA 0.432 5.171 4.740 -0.001 0.000 0.282 212 N C -1.055 174.298 175.510 -0.262 0.000 1.748 212 N CA -1.996 50.962 53.050 -0.153 0.000 0.860 212 N CB 1.205 39.616 38.487 -0.127 0.000 1.204 212 N HN 0.089 nan 8.380 nan 0.000 0.490 213 P HA -0.068 nan 4.420 nan 0.000 0.216 213 P C 1.257 178.303 177.300 -0.424 0.000 1.153 213 P CA 1.584 64.230 63.100 -0.756 0.000 0.848 213 P CB 0.368 31.643 31.700 -0.709 0.000 0.787 214 E N 0.076 120.134 120.200 -0.238 0.000 2.051 214 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 214 E C 2.381 178.925 176.600 -0.094 0.000 0.991 214 E CA 1.634 57.956 56.400 -0.130 0.000 0.799 214 E CB -2.153 27.493 29.700 -0.090 0.000 0.748 214 E HN 0.301 nan 8.360 nan 0.000 0.449 215 G N 0.428 109.163 108.800 -0.108 0.000 2.442 215 G HA2 0.006 3.966 3.960 -0.001 0.000 0.219 215 G HA3 0.006 3.966 3.960 -0.001 0.000 0.219 215 G C 2.016 176.874 174.900 -0.069 0.000 1.141 215 G CA 2.011 47.057 45.100 -0.088 0.000 0.763 215 G HN 0.896 nan 8.290 nan 0.000 0.554 216 A N 0.080 122.842 122.820 -0.096 0.000 1.873 216 A HA 0.067 4.386 4.320 -0.001 0.000 0.215 216 A C 2.693 180.340 177.584 0.105 0.000 1.186 216 A CA 2.390 54.425 52.037 -0.003 0.000 0.616 216 A CB -0.398 18.625 19.000 0.038 0.000 0.823 216 A HN 0.299 nan 8.150 nan 0.000 0.442 217 M N -0.375 119.259 119.600 0.057 0.000 2.132 217 M HA -0.024 4.455 4.480 -0.001 0.000 0.263 217 M C 2.898 179.238 176.300 0.067 0.000 1.065 217 M CA 1.944 57.295 55.300 0.085 0.000 1.122 217 M CB -1.724 30.912 32.600 0.060 0.000 1.365 217 M HN 0.811 nan 8.290 nan 0.000 0.411 218 K N -0.504 119.928 120.400 0.053 0.000 2.103 218 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 218 K C 1.899 178.559 176.600 0.100 0.000 1.048 218 K CA 2.229 58.551 56.287 0.060 0.000 0.930 218 K CB -1.611 30.917 32.500 0.047 0.000 0.716 218 K HN 0.666 nan 8.250 nan 0.000 0.444 219 F N 0.817 120.739 119.950 -0.046 0.000 2.113 219 F HA 0.035 4.561 4.527 -0.001 0.000 0.297 219 F C 2.750 178.530 175.800 -0.033 0.000 1.103 219 F CA 1.296 59.264 58.000 -0.054 0.000 1.248 219 F CB -0.109 38.818 39.000 -0.122 0.000 0.999 219 F HN 0.272 nan 8.300 nan 0.000 0.475 220 A N 0.481 123.310 122.820 0.015 0.000 1.865 220 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 220 A C 1.894 179.427 177.584 -0.084 0.000 1.191 220 A CA 2.254 54.252 52.037 -0.066 0.000 0.623 220 A CB -1.241 17.777 19.000 0.030 0.000 0.826 220 A HN 0.516 nan 8.150 nan 0.000 0.444 221 N N -0.661 118.021 118.700 -0.030 0.000 2.205 221 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 221 N C 1.835 177.319 175.510 -0.043 0.000 1.015 221 N CA 1.377 54.414 53.050 -0.022 0.000 0.862 221 N CB -0.262 38.226 38.487 0.003 0.000 0.986 221 N HN 0.523 nan 8.380 nan 0.000 0.429 222 R N -0.218 120.237 120.500 -0.075 0.000 2.081 222 R HA -0.013 4.326 4.340 -0.001 0.000 0.235 222 R C 2.073 178.318 176.300 -0.092 0.000 1.131 222 R CA 1.405 57.457 56.100 -0.080 0.000 0.960 222 R CB -0.291 29.948 30.300 -0.102 0.000 0.856 222 R HN 0.205 nan 8.270 nan 0.000 0.436 223 A N 0.854 123.578 122.820 -0.160 0.000 1.929 223 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 223 A C 2.101 179.658 177.584 -0.045 0.000 1.176 223 A CA 0.977 52.952 52.037 -0.103 0.000 0.628 223 A CB -0.359 18.520 19.000 -0.200 0.000 0.816 223 A HN 0.170 nan 8.150 nan 0.000 0.444 224 I N -0.380 120.163 120.570 -0.045 0.000 2.179 224 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 224 I C 3.290 179.409 176.117 0.004 0.000 1.088 224 I CA 1.613 62.907 61.300 -0.009 0.000 1.357 224 I CB -0.753 37.246 38.000 -0.002 0.000 1.051 224 I HN 0.516 nan 8.210 nan 0.000 0.409 225 Q N 1.009 120.804 119.800 -0.007 0.000 2.050 225 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 225 Q C 2.486 178.482 176.000 -0.005 0.000 0.980 225 Q CA 2.043 57.845 55.803 -0.001 0.000 0.840 225 Q CB -1.302 27.433 28.738 -0.005 0.000 0.898 225 Q HN 0.628 nan 8.270 nan 0.000 0.424 226 A N 0.969 123.777 122.820 -0.021 0.000 1.883 226 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 226 A C 2.753 180.299 177.584 -0.064 0.000 1.186 226 A CA 2.652 54.662 52.037 -0.046 0.000 0.624 226 A CB -0.977 17.993 19.000 -0.050 0.000 0.822 226 A HN 1.221 nan 8.150 nan 0.000 0.444 227 A N -0.687 122.104 122.820 -0.048 0.000 1.902 227 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 227 A C 1.934 179.575 177.584 0.095 0.000 1.181 227 A CA 1.670 53.670 52.037 -0.061 0.000 0.623 227 A CB -0.386 18.571 19.000 -0.071 0.000 0.818 227 A HN 0.454 nan 8.150 nan 0.000 0.443 228 E N 0.248 120.513 120.200 0.108 0.000 2.208 228 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 228 E C 1.618 178.269 176.600 0.085 0.000 0.988 228 E CA 0.518 56.997 56.400 0.133 0.000 0.828 228 E CB -0.487 29.261 29.700 0.080 0.000 0.763 228 E HN 0.692 nan 8.360 nan 0.000 0.478 229 N N 0.708 119.435 118.700 0.045 0.000 2.188 229 N HA -0.060 4.679 4.740 -0.001 0.000 0.184 229 N C 0.797 176.324 175.510 0.029 0.000 1.018 229 N CA 0.318 53.380 53.050 0.021 0.000 0.858 229 N CB 0.146 38.630 38.487 -0.005 0.000 0.989 229 N HN -0.041 nan 8.380 nan 0.000 0.426 236 Q N 1.349 121.020 119.800 -0.215 0.000 2.226 236 Q HA 0.941 5.280 4.340 -0.001 0.000 0.256 236 Q C -0.088 175.813 176.000 -0.165 0.000 0.962 236 Q CA -0.650 55.000 55.803 -0.255 0.000 0.887 236 Q CB 0.767 29.440 28.738 -0.108 0.000 1.282 236 Q HN 0.755 nan 8.270 nan 0.000 0.449 237 F N 0.433 120.385 119.950 0.003 0.000 2.294 237 F HA 0.664 5.190 4.527 -0.001 0.000 0.319 237 F C 1.777 177.584 175.800 0.011 0.000 1.107 237 F CA -0.432 57.572 58.000 0.007 0.000 1.094 237 F CB 0.927 39.932 39.000 0.009 0.000 1.508 237 F HN 0.758 nan 8.300 nan 0.000 0.506 238 S N 0.058 115.910 115.700 0.253 0.000 2.573 238 S HA 0.025 4.494 4.470 -0.001 0.000 0.277 238 S C 1.028 175.701 174.600 0.122 0.000 1.346 238 S CA -0.354 57.927 58.200 0.135 0.000 1.034 238 S CB 0.230 63.486 63.200 0.094 0.000 0.879 238 S HN 0.638 nan 8.310 nan 0.000 0.528 239 E N 1.876 122.125 120.200 0.081 0.000 2.153 239 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 239 E C 2.258 178.896 176.600 0.065 0.000 0.988 239 E CA 2.058 58.498 56.400 0.065 0.000 0.811 239 E CB -0.587 29.140 29.700 0.045 0.000 0.746 239 E HN 0.851 nan 8.360 nan 0.000 0.466 240 N N -0.740 117.998 118.700 0.064 0.000 2.188 240 N HA -0.130 4.609 4.740 -0.001 0.000 0.184 240 N C 2.057 177.606 175.510 0.065 0.000 1.018 240 N CA 1.752 54.839 53.050 0.061 0.000 0.858 240 N CB -1.142 37.381 38.487 0.061 0.000 0.989 240 N HN 0.178 nan 8.380 nan 0.000 0.426 241 T N 0.296 114.896 114.554 0.076 0.000 2.746 241 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 241 T C 1.499 176.262 174.700 0.105 0.000 1.039 241 T CA 1.145 63.284 62.100 0.066 0.000 1.142 241 T CB -0.144 68.748 68.868 0.040 0.000 0.866 241 T HN 0.509 nan 8.240 nan 0.000 0.444 242 E N 1.229 121.511 120.200 0.137 0.000 2.107 242 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 242 E C 2.192 178.839 176.600 0.077 0.000 0.982 242 E CA 0.869 57.346 56.400 0.128 0.000 0.809 242 E CB -0.121 29.643 29.700 0.108 0.000 0.756 242 E HN 0.454 nan 8.360 nan 0.000 0.459 243 K N 0.436 120.873 120.400 0.061 0.000 2.148 243 K HA -0.011 4.308 4.320 -0.001 0.000 0.204 243 K C 2.255 178.877 176.600 0.037 0.000 1.050 243 K CA 0.587 56.900 56.287 0.043 0.000 0.942 243 K CB -0.003 32.519 32.500 0.037 0.000 0.724 243 K HN 0.036 nan 8.250 nan 0.000 0.446 244 L N 0.210 121.457 121.223 0.040 0.000 2.131 244 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 244 L C 1.922 178.805 176.870 0.022 0.000 1.087 244 L CA 0.274 55.129 54.840 0.026 0.000 0.767 244 L CB -0.198 41.874 42.059 0.022 0.000 0.917 244 L HN 0.099 nan 8.230 nan 0.000 0.441 245 L N 0.780 122.026 121.223 0.039 0.000 2.042 245 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 245 L C 3.068 179.959 176.870 0.034 0.000 1.076 245 L CA 2.399 57.265 54.840 0.043 0.000 0.749 245 L CB -1.426 40.683 42.059 0.083 0.000 0.893 245 L HN 0.222 nan 8.230 nan 0.000 0.432 246 K N -0.173 120.249 120.400 0.036 0.000 2.057 246 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 246 K C 2.028 178.638 176.600 0.018 0.000 1.049 246 K CA 1.986 58.289 56.287 0.027 0.000 0.931 246 K CB -1.145 31.371 32.500 0.027 0.000 0.714 246 K HN 0.423 nan 8.250 nan 0.000 0.440 247 I N 0.367 120.945 120.570 0.014 0.000 2.252 247 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 247 I C 2.567 178.684 176.117 0.000 0.000 1.102 247 I CA 1.119 62.422 61.300 0.004 0.000 1.385 247 I CB -0.206 37.795 38.000 0.002 0.000 1.064 247 I HN 0.197 nan 8.210 nan 0.000 0.414 248 L N 0.190 121.414 121.223 0.002 0.000 2.017 248 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 248 L C 2.825 179.701 176.870 0.010 0.000 1.073 248 L CA 1.462 56.302 54.840 0.000 0.000 0.745 248 L CB -0.547 41.505 42.059 -0.011 0.000 0.894 248 L HN 0.155 nan 8.230 nan 0.000 0.432 249 R N -0.198 120.310 120.500 0.013 0.000 2.081 249 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 249 R C 1.882 178.193 176.300 0.019 0.000 1.131 249 R CA 1.550 57.661 56.100 0.018 0.000 0.960 249 R CB -0.397 29.915 30.300 0.020 0.000 0.856 249 R HN 0.345 nan 8.270 nan 0.000 0.436 250 D N 0.033 120.441 120.400 0.014 0.000 2.178 250 D HA -0.081 4.559 4.640 -0.001 0.000 0.202 250 D C 1.458 177.764 176.300 0.010 0.000 0.974 250 D CA 0.881 54.889 54.000 0.012 0.000 0.841 250 D CB -0.240 40.565 40.800 0.008 0.000 0.953 250 D HN 0.228 nan 8.370 nan 0.000 0.478 251 N N 0.186 118.889 118.700 0.005 0.000 2.250 251 N HA -0.092 4.647 4.740 -0.001 0.000 0.181 251 N C 2.152 177.694 175.510 0.055 0.000 1.017 251 N CA 0.911 53.960 53.050 -0.002 0.000 0.866 251 N CB 0.186 38.646 38.487 -0.045 0.000 0.985 251 N HN 0.165 nan 8.380 nan 0.000 0.429 252 V N 1.363 121.312 119.914 0.059 0.000 2.287 252 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 252 V C 2.618 178.748 176.094 0.060 0.000 1.053 252 V CA 2.902 65.245 62.300 0.072 0.000 1.027 252 V CB -1.484 30.368 31.823 0.048 0.000 0.646 252 V HN 0.334 nan 8.190 nan 0.000 0.447 253 S N -0.335 115.389 115.700 0.041 0.000 2.419 253 S HA 0.145 4.614 4.470 -0.001 0.000 0.233 253 S C 1.606 176.229 174.600 0.040 0.000 1.016 253 S CA 1.942 60.163 58.200 0.034 0.000 0.974 253 S CB -0.607 62.608 63.200 0.025 0.000 0.786 253 S HN 1.344 nan 8.310 nan 0.000 0.492 254 Q N 0.000 119.828 119.800 0.046 0.000 2.315 254 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 254 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 254 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 254 Q HN 0.000 nan 8.270 nan 0.000 0.481