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 2d2j_1_A DATA FIRST_RESID 33 DATA SEQUENCE TGDLINTVRG PIPVSEAGFT LTHEHICGSS AGFLRAWPEF FGSRKALAEK DATA SEQUENCE AVRGLRHARA AGVQTIVDVS TFDIGRDVRL LAEVSRAADV HIVAATGLWF DATA SEQUENCE DPPLSMRMRS VEELTQFFLR EIQHGIEDTG IRAGIIKVAT TGKATPFQEL DATA SEQUENCE VLKAAARASL ATGVPVTTHT SASQRDGEQQ AAIFESEGLS PSRVCIGHSD DATA SEQUENCE DTDDLSYLTG LAARGYLVGL DRMPYSAIGL EGNASALALF GTRSWQTRAL DATA SEQUENCE LIKALIDRGY KDRILVSHDW LFGFSSYVTN IMDVMDRINP DGMAFVPLRV DATA SEQUENCE IPFLREKGVP PETLAGVTVA NPARFLSPT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.691 174.700 -0.015 0.000 1.109 33 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 33 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 34 G N 1.298 110.087 108.800 -0.018 0.000 2.490 34 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.214 34 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.214 34 G C -0.104 174.781 174.900 -0.024 0.000 1.151 34 G CA 0.261 45.350 45.100 -0.019 0.000 0.684 34 G HN 1.068 nan 8.290 nan 0.000 0.518 35 D N 1.248 121.632 120.400 -0.027 0.000 2.372 35 D HA 0.544 5.180 4.640 -0.006 0.000 0.243 35 D C 0.363 176.639 176.300 -0.040 0.000 1.121 35 D CA 0.387 54.367 54.000 -0.033 0.000 0.898 35 D CB 0.667 41.447 40.800 -0.034 0.000 1.202 35 D HN 0.364 nan 8.370 nan 0.000 0.428 36 L N 3.092 124.287 121.223 -0.046 0.000 2.354 36 L HA 0.572 4.908 4.340 -0.006 0.000 0.264 36 L C -0.047 176.785 176.870 -0.063 0.000 1.008 36 L CA -1.057 53.751 54.840 -0.053 0.000 0.819 36 L CB 1.997 44.028 42.059 -0.046 0.000 1.339 36 L HN 0.315 nan 8.230 nan 0.000 0.420 37 I N -1.388 119.137 120.570 -0.074 0.000 2.608 37 I HA 0.502 4.668 4.170 -0.006 0.000 0.295 37 I C -0.916 175.157 176.117 -0.072 0.000 1.049 37 I CA -0.675 60.579 61.300 -0.078 0.000 1.063 37 I CB 2.079 40.028 38.000 -0.085 0.000 1.248 37 I HN 0.514 nan 8.210 nan 0.000 0.424 38 N N 3.172 121.834 118.700 -0.064 0.000 2.488 38 N HA 0.436 5.173 4.740 -0.006 0.000 0.274 38 N C -0.294 175.191 175.510 -0.041 0.000 1.111 38 N CA -0.169 52.851 53.050 -0.051 0.000 0.974 38 N CB 1.266 39.725 38.487 -0.048 0.000 1.089 38 N HN 0.847 nan 8.380 nan 0.000 0.465 39 T N -2.480 112.060 114.554 -0.024 0.000 2.910 39 T HA 0.248 4.594 4.350 -0.006 0.000 0.287 39 T C 1.269 175.976 174.700 0.012 0.000 1.050 39 T CA -0.903 61.199 62.100 0.004 0.000 1.011 39 T CB 0.930 69.821 68.868 0.039 0.000 1.195 39 T HN 0.177 nan 8.240 nan 0.000 0.540 40 V N -0.867 119.062 119.914 0.025 0.000 3.078 40 V HA 0.138 4.254 4.120 -0.006 0.000 0.265 40 V C 1.794 177.901 176.094 0.021 0.000 1.122 40 V CA 0.884 63.196 62.300 0.019 0.000 1.141 40 V CB -1.247 30.590 31.823 0.022 0.000 0.735 40 V HN 0.825 nan 8.190 nan 0.000 0.498 41 R N 0.886 121.407 120.500 0.035 0.000 2.393 41 R HA 0.539 4.876 4.340 -0.006 0.000 0.244 41 R C 0.961 177.275 176.300 0.024 0.000 0.920 41 R CA 0.507 56.627 56.100 0.033 0.000 1.076 41 R CB 0.640 30.971 30.300 0.052 0.000 1.119 41 R HN 0.737 nan 8.270 nan 0.000 0.524 42 G N 1.696 110.503 108.800 0.013 0.000 2.409 42 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.421 42 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.421 42 G C -2.921 171.973 174.900 -0.010 0.000 1.259 42 G CA -1.215 43.884 45.100 -0.002 0.000 1.011 42 G HN -0.074 nan 8.290 nan 0.000 0.497 43 P HA 0.525 nan 4.420 nan 0.000 0.275 43 P C -0.077 177.197 177.300 -0.043 0.000 1.227 43 P CA 0.125 63.204 63.100 -0.035 0.000 0.781 43 P CB 0.915 32.596 31.700 -0.031 0.000 0.906 44 I N -0.663 119.861 120.570 -0.078 0.000 2.828 44 I HA 0.641 4.808 4.170 -0.006 0.000 0.302 44 I C -3.014 173.044 176.117 -0.099 0.000 1.101 44 I CA -3.687 57.547 61.300 -0.111 0.000 1.031 44 I CB 2.333 40.179 38.000 -0.257 0.000 1.231 44 I HN -0.014 nan 8.210 nan 0.000 0.427 45 P HA 0.103 nan 4.420 nan 0.000 0.268 45 P C 1.022 178.276 177.300 -0.077 0.000 1.204 45 P CA -0.284 62.779 63.100 -0.061 0.000 0.768 45 P CB 1.138 32.814 31.700 -0.040 0.000 0.842 46 V N 2.733 122.610 119.914 -0.061 0.000 2.317 46 V HA -0.303 3.813 4.120 -0.006 0.000 0.251 46 V C 2.241 178.310 176.094 -0.041 0.000 1.065 46 V CA 2.877 65.144 62.300 -0.054 0.000 1.049 46 V CB -1.415 30.384 31.823 -0.040 0.000 0.651 46 V HN 0.738 nan 8.190 nan 0.000 0.450 47 S N -0.690 114.992 115.700 -0.030 0.000 2.507 47 S HA -0.168 4.299 4.470 -0.006 0.000 0.235 47 S C 1.564 176.160 174.600 -0.006 0.000 0.988 47 S CA 1.439 59.631 58.200 -0.013 0.000 0.944 47 S CB -0.409 62.786 63.200 -0.008 0.000 0.762 47 S HN 0.766 nan 8.310 nan 0.000 0.526 48 E N 0.619 120.803 120.200 -0.026 0.000 2.479 48 E HA 0.317 4.664 4.350 -0.006 0.000 0.193 48 E C 2.047 178.640 176.600 -0.011 0.000 1.049 48 E CA 0.332 56.728 56.400 -0.007 0.000 0.870 48 E CB -0.055 29.633 29.700 -0.019 0.000 0.944 48 E HN 0.695 nan 8.360 nan 0.000 0.492 49 A N 1.542 124.335 122.820 -0.044 0.000 1.902 49 A HA 0.010 4.326 4.320 -0.006 0.000 0.217 49 A C 1.611 179.256 177.584 0.101 0.000 1.181 49 A CA 1.452 53.486 52.037 -0.005 0.000 0.623 49 A CB -0.986 18.005 19.000 -0.014 0.000 0.818 49 A HN 0.365 nan 8.150 nan 0.000 0.443 50 G N -1.433 107.417 108.800 0.083 0.000 2.564 50 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.273 50 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.273 50 G C 0.031 175.025 174.900 0.155 0.000 1.242 50 G CA 0.095 45.266 45.100 0.120 0.000 0.951 50 G HN 1.132 nan 8.290 nan 0.000 0.564 51 F N 2.842 122.816 119.950 0.040 0.000 2.538 51 F HA 0.487 5.011 4.527 -0.006 0.000 0.382 51 F C 0.899 176.731 175.800 0.053 0.000 1.069 51 F CA 0.817 58.839 58.000 0.036 0.000 1.138 51 F CB 0.241 39.256 39.000 0.024 0.000 1.068 51 F HN 0.444 nan 8.300 nan 0.000 0.556 52 T N 7.856 122.517 114.554 0.178 0.000 2.812 52 T HA 0.454 4.800 4.350 -0.006 0.000 0.282 52 T C -0.363 174.433 174.700 0.160 0.000 0.990 52 T CA -0.622 61.589 62.100 0.184 0.000 0.960 52 T CB 1.043 69.969 68.868 0.096 0.000 0.948 52 T HN 0.359 nan 8.240 nan 0.000 0.438 53 L N 3.594 124.956 121.223 0.232 0.000 2.260 53 L HA 0.320 4.657 4.340 -0.006 0.000 0.289 53 L C 1.701 178.666 176.870 0.158 0.000 1.057 53 L CA -0.545 54.425 54.840 0.216 0.000 0.811 53 L CB 0.911 43.148 42.059 0.298 0.000 1.184 53 L HN 0.842 nan 8.230 nan 0.000 0.429 54 T N -2.157 112.475 114.554 0.129 0.000 3.081 54 T HA -0.008 4.339 4.350 -0.006 0.000 0.250 54 T C 0.452 175.236 174.700 0.140 0.000 1.100 54 T CA 0.299 62.473 62.100 0.124 0.000 1.038 54 T CB -0.256 68.668 68.868 0.094 0.000 0.962 54 T HN 0.591 nan 8.240 nan 0.000 0.516 55 H N 0.739 119.842 119.070 0.055 0.000 3.108 55 H HA 0.477 5.030 4.556 -0.006 0.000 0.301 55 H C -1.111 174.219 175.328 0.002 0.000 1.139 55 H CA -0.543 55.515 56.048 0.017 0.000 1.552 55 H CB 0.568 30.369 29.762 0.065 0.000 1.663 55 H HN 0.036 nan 8.280 nan 0.000 0.517 56 E N 2.598 122.753 120.200 -0.075 0.000 2.446 56 E HA 0.343 4.689 4.350 -0.006 0.000 0.276 56 E C -0.986 175.320 176.600 -0.490 0.000 0.969 56 E CA -0.906 55.455 56.400 -0.065 0.000 0.800 56 E CB 2.157 31.898 29.700 0.069 0.000 1.341 56 E HN 0.607 nan 8.360 nan 0.000 0.460 57 H N 0.783 119.836 119.070 -0.028 0.000 2.865 57 H HA 0.290 4.842 4.556 -0.006 0.000 0.362 57 H C 0.968 176.241 175.328 -0.091 0.000 1.114 57 H CA -0.546 55.437 56.048 -0.108 0.000 1.208 57 H CB 1.766 31.400 29.762 -0.214 0.000 1.727 57 H HN 0.279 nan 8.280 nan 0.000 0.534 58 I N 0.580 121.211 120.570 0.101 0.000 2.233 58 I HA -0.114 4.052 4.170 -0.006 0.000 0.243 58 I C 1.229 177.398 176.117 0.087 0.000 1.093 58 I CA 1.192 62.605 61.300 0.188 0.000 1.380 58 I CB -0.106 37.984 38.000 0.150 0.000 1.067 58 I HN 0.354 nan 8.210 nan 0.000 0.413 59 C N 0.742 120.031 119.300 -0.018 0.000 2.642 59 C HA 0.714 5.170 4.460 -0.006 0.000 0.344 59 C C 0.337 175.215 174.990 -0.186 0.000 1.110 59 C CA -0.638 58.314 59.018 -0.110 0.000 1.298 59 C CB 0.562 28.187 27.740 -0.192 0.000 1.827 59 C HN 0.520 nan 8.230 nan 0.000 0.467 60 G N 3.944 112.576 108.800 -0.281 0.000 2.404 60 G HA2 0.541 4.498 3.960 -0.006 0.000 0.316 60 G HA3 0.541 4.498 3.960 -0.006 0.000 0.316 60 G C -0.102 174.714 174.900 -0.140 0.000 1.074 60 G CA 0.292 45.127 45.100 -0.442 0.000 0.989 60 G HN 1.005 nan 8.290 nan 0.000 0.430 61 S N 1.178 116.763 115.700 -0.191 0.000 3.642 61 S HA 0.844 5.310 4.470 -0.006 0.000 0.312 61 S C -0.227 174.264 174.600 -0.182 0.000 1.117 61 S CA -0.378 57.752 58.200 -0.116 0.000 1.104 61 S CB 1.204 64.440 63.200 0.060 0.000 1.397 61 S HN 0.578 nan 8.310 nan 0.000 0.756 62 S N 0.426 116.048 115.700 -0.130 0.000 2.564 62 S HA 0.759 5.226 4.470 -0.006 0.000 0.274 62 S C -0.792 173.769 174.600 -0.064 0.000 1.124 62 S CA -0.247 57.893 58.200 -0.099 0.000 0.869 62 S CB 1.474 64.616 63.200 -0.097 0.000 1.105 62 S HN 1.067 nan 8.310 nan 0.000 0.472 63 A N 0.724 123.415 122.820 -0.215 0.000 2.566 63 A HA 0.456 4.773 4.320 -0.006 0.000 0.245 63 A C 1.561 179.101 177.584 -0.074 0.000 1.056 63 A CA 0.800 52.622 52.037 -0.358 0.000 0.757 63 A CB -1.274 17.189 19.000 -0.896 0.000 0.979 63 A HN 2.109 nan 8.150 nan 0.000 0.508 64 G N 1.417 110.213 108.800 -0.006 0.000 2.220 64 G HA2 -0.376 3.581 3.960 -0.006 0.000 0.269 64 G HA3 -0.376 3.581 3.960 -0.006 0.000 0.269 64 G C 0.805 175.796 174.900 0.151 0.000 0.977 64 G CA 1.076 46.224 45.100 0.080 0.000 0.634 64 G HN 1.250 nan 8.290 nan 0.000 0.539 65 F N 0.500 120.478 119.950 0.047 0.000 2.113 65 F HA 0.228 4.751 4.527 -0.005 0.000 0.297 65 F C 2.428 178.350 175.800 0.203 0.000 1.103 65 F CA 1.990 60.060 58.000 0.116 0.000 1.248 65 F CB -0.221 38.824 39.000 0.076 0.000 0.999 65 F HN 0.199 nan 8.300 nan 0.000 0.475 66 L N 0.907 122.336 121.223 0.344 0.000 2.079 66 L HA -0.173 4.164 4.340 -0.006 0.000 0.210 66 L C 2.508 179.463 176.870 0.142 0.000 1.081 66 L CA 1.844 56.846 54.840 0.269 0.000 0.752 66 L CB -0.902 41.243 42.059 0.144 0.000 0.896 66 L HN 0.157 nan 8.230 nan 0.000 0.433 67 R N -0.937 119.624 120.500 0.101 0.000 2.075 67 R HA -0.084 4.253 4.340 -0.006 0.000 0.232 67 R C 2.069 178.398 176.300 0.049 0.000 1.126 67 R CA 1.321 57.464 56.100 0.071 0.000 0.963 67 R CB -0.256 30.083 30.300 0.065 0.000 0.858 67 R HN 0.473 nan 8.270 nan 0.000 0.435 68 A N -0.951 121.880 122.820 0.018 0.000 1.975 68 A HA -0.060 4.257 4.320 -0.006 0.000 0.215 68 A C 0.602 178.184 177.584 -0.004 0.000 1.170 68 A CA 0.551 52.576 52.037 -0.020 0.000 0.656 68 A CB -0.029 18.946 19.000 -0.043 0.000 0.821 68 A HN 0.551 nan 8.150 nan 0.000 0.449 69 W N 0.800 121.908 121.300 -0.319 0.000 1.177 69 W HA 0.369 5.025 4.660 -0.007 0.000 0.309 69 W C -2.579 173.853 176.519 -0.146 0.000 0.863 69 W CA -2.157 54.986 57.345 -0.336 0.000 1.725 69 W CB 0.941 30.005 29.460 -0.659 0.000 1.770 69 W HN 0.132 nan 8.180 nan 0.000 0.479 70 P HA -0.184 nan 4.420 nan 0.000 0.220 70 P C 0.869 178.324 177.300 0.259 0.000 1.148 70 P CA 1.702 64.977 63.100 0.290 0.000 0.803 70 P CB 0.497 32.317 31.700 0.200 0.000 0.782 71 E N -0.759 119.560 120.200 0.200 0.000 2.265 71 E HA -0.145 4.202 4.350 -0.006 0.000 0.196 71 E C 1.633 178.182 176.600 -0.084 0.000 0.996 71 E CA 0.582 57.054 56.400 0.121 0.000 0.832 71 E CB -1.234 28.592 29.700 0.209 0.000 0.756 71 E HN 0.248 nan 8.360 nan 0.000 0.491 72 F N -0.096 119.518 119.950 -0.560 0.000 2.154 72 F HA -0.196 4.328 4.527 -0.006 0.000 0.301 72 F C 0.965 176.392 175.800 -0.622 0.000 1.087 72 F CA 1.213 58.677 58.000 -0.894 0.000 1.274 72 F CB 0.037 38.242 39.000 -1.325 0.000 1.009 72 F HN -0.020 nan 8.300 nan 0.000 0.485 73 F N 0.207 120.173 119.950 0.026 0.000 2.645 73 F HA 0.360 4.883 4.527 -0.006 0.000 0.300 73 F C 1.645 177.432 175.800 -0.020 0.000 1.115 73 F CA 0.388 58.407 58.000 0.032 0.000 1.355 73 F CB -0.030 39.055 39.000 0.141 0.000 1.026 73 F HN 0.182 nan 8.300 nan 0.000 0.536 74 G N 0.585 109.405 108.800 0.033 0.000 5.155 74 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.239 74 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.239 74 G C 0.332 175.282 174.900 0.085 0.000 1.409 74 G CA 0.281 45.405 45.100 0.039 0.000 0.927 74 G HN 0.856 nan 8.290 nan 0.000 0.710 75 S N -1.380 114.397 115.700 0.129 0.000 2.611 75 S HA 0.692 5.158 4.470 -0.006 0.000 0.268 75 S C 0.380 175.063 174.600 0.138 0.000 1.156 75 S CA 0.589 58.866 58.200 0.129 0.000 0.817 75 S CB 1.739 64.988 63.200 0.081 0.000 1.122 75 S HN 0.885 nan 8.310 nan 0.000 0.466 76 R N 1.012 121.580 120.500 0.113 0.000 2.091 76 R HA -0.093 4.244 4.340 -0.006 0.000 0.238 76 R C 2.138 178.461 176.300 0.037 0.000 1.136 76 R CA 1.881 58.022 56.100 0.067 0.000 0.959 76 R CB -0.460 29.873 30.300 0.056 0.000 0.856 76 R HN 0.773 nan 8.270 nan 0.000 0.437 77 K N -0.127 120.297 120.400 0.039 0.000 2.032 77 K HA -0.153 4.164 4.320 -0.006 0.000 0.209 77 K C 1.923 178.534 176.600 0.019 0.000 1.048 77 K CA 1.630 57.930 56.287 0.022 0.000 0.927 77 K CB -0.205 32.309 32.500 0.023 0.000 0.712 77 K HN 0.257 nan 8.250 nan 0.000 0.441 78 A N 1.185 124.027 122.820 0.037 0.000 1.902 78 A HA -0.146 4.171 4.320 -0.006 0.000 0.217 78 A C 2.049 179.655 177.584 0.036 0.000 1.181 78 A CA 1.370 53.429 52.037 0.037 0.000 0.623 78 A CB -0.631 18.401 19.000 0.054 0.000 0.818 78 A HN 0.406 nan 8.150 nan 0.000 0.443 79 L N -0.088 121.164 121.223 0.048 0.000 2.012 79 L HA -0.094 4.243 4.340 -0.006 0.000 0.210 79 L C 2.680 179.538 176.870 -0.021 0.000 1.073 79 L CA 2.337 57.190 54.840 0.021 0.000 0.748 79 L CB -0.921 41.106 42.059 -0.053 0.000 0.891 79 L HN 0.346 nan 8.230 nan 0.000 0.431 80 A N -0.766 122.036 122.820 -0.030 0.000 1.883 80 A HA -0.265 4.052 4.320 -0.006 0.000 0.217 80 A C 2.175 179.714 177.584 -0.075 0.000 1.186 80 A CA 2.020 54.028 52.037 -0.049 0.000 0.624 80 A CB -0.753 18.228 19.000 -0.032 0.000 0.822 80 A HN 0.635 nan 8.150 nan 0.000 0.444 81 E N -0.619 119.549 120.200 -0.054 0.000 2.051 81 E HA -0.227 4.120 4.350 -0.006 0.000 0.192 81 E C 2.151 178.690 176.600 -0.101 0.000 0.991 81 E CA 1.455 57.816 56.400 -0.064 0.000 0.799 81 E CB -0.164 29.516 29.700 -0.035 0.000 0.748 81 E HN 0.666 nan 8.360 nan 0.000 0.449 82 K N 0.754 121.103 120.400 -0.084 0.000 2.032 82 K HA -0.188 4.129 4.320 -0.006 0.000 0.209 82 K C 2.152 178.538 176.600 -0.356 0.000 1.048 82 K CA 1.315 57.536 56.287 -0.111 0.000 0.927 82 K CB -0.140 32.367 32.500 0.011 0.000 0.712 82 K HN 0.091 nan 8.250 nan 0.000 0.441 83 A N 0.613 123.182 122.820 -0.420 0.000 1.902 83 A HA -0.118 4.199 4.320 -0.006 0.000 0.217 83 A C 2.253 179.453 177.584 -0.640 0.000 1.181 83 A CA 1.705 53.235 52.037 -0.846 0.000 0.623 83 A CB -0.660 18.159 19.000 -0.303 0.000 0.818 83 A HN 0.192 nan 8.150 nan 0.000 0.443 84 V N 0.016 119.738 119.914 -0.320 0.000 2.343 84 V HA -0.280 3.837 4.120 -0.006 0.000 0.247 84 V C 2.655 178.626 176.094 -0.205 0.000 1.051 84 V CA 2.255 64.430 62.300 -0.210 0.000 1.036 84 V CB -0.817 30.931 31.823 -0.125 0.000 0.654 84 V HN 0.529 nan 8.190 nan 0.000 0.451 85 R N 0.041 120.417 120.500 -0.206 0.000 2.083 85 R HA -0.141 4.195 4.340 -0.006 0.000 0.237 85 R C 2.495 178.709 176.300 -0.143 0.000 1.137 85 R CA 1.643 57.657 56.100 -0.145 0.000 0.951 85 R CB -0.981 29.250 30.300 -0.116 0.000 0.851 85 R HN 0.596 nan 8.270 nan 0.000 0.434 86 G N 1.148 109.764 108.800 -0.307 0.000 2.446 86 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.217 86 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.217 86 G C 1.460 176.350 174.900 -0.017 0.000 1.168 86 G CA 0.553 45.548 45.100 -0.175 0.000 0.771 86 G HN 0.137 nan 8.290 nan 0.000 0.551 87 L N -0.425 120.705 121.223 -0.154 0.000 2.093 87 L HA 0.012 4.349 4.340 -0.006 0.000 0.208 87 L C 3.155 180.011 176.870 -0.022 0.000 1.085 87 L CA 0.739 55.569 54.840 -0.017 0.000 0.755 87 L CB -0.291 41.741 42.059 -0.045 0.000 0.904 87 L HN 0.143 nan 8.230 nan 0.000 0.435 88 R N -1.125 119.350 120.500 -0.042 0.000 2.096 88 R HA -0.206 4.131 4.340 -0.006 0.000 0.235 88 R C 2.329 178.640 176.300 0.019 0.000 1.127 88 R CA 1.403 57.489 56.100 -0.023 0.000 0.968 88 R CB -0.447 29.835 30.300 -0.031 0.000 0.861 88 R HN 0.332 nan 8.270 nan 0.000 0.440 89 H N 0.761 119.793 119.070 -0.063 0.000 2.321 89 H HA -0.019 4.534 4.556 -0.006 0.000 0.300 89 H C 1.853 177.141 175.328 -0.067 0.000 1.087 89 H CA 1.851 57.864 56.048 -0.058 0.000 1.319 89 H CB -0.246 29.489 29.762 -0.045 0.000 1.379 89 H HN 0.221 nan 8.280 nan 0.000 0.501 90 A N 0.581 123.328 122.820 -0.122 0.000 1.908 90 A HA -0.231 4.086 4.320 -0.006 0.000 0.218 90 A C 2.448 179.922 177.584 -0.182 0.000 1.181 90 A CA 2.031 53.961 52.037 -0.179 0.000 0.627 90 A CB -0.636 18.332 19.000 -0.053 0.000 0.818 90 A HN 0.431 nan 8.150 nan 0.000 0.445 91 R N 0.096 120.529 120.500 -0.112 0.000 2.073 91 R HA -0.052 4.285 4.340 -0.006 0.000 0.234 91 R C 2.175 178.400 176.300 -0.125 0.000 1.134 91 R CA 1.987 58.025 56.100 -0.104 0.000 0.952 91 R CB -0.902 29.355 30.300 -0.071 0.000 0.850 91 R HN 0.403 nan 8.270 nan 0.000 0.433 92 A N 0.056 122.805 122.820 -0.118 0.000 1.940 92 A HA -0.058 4.258 4.320 -0.006 0.000 0.219 92 A C 2.209 179.698 177.584 -0.159 0.000 1.176 92 A CA 1.762 53.735 52.037 -0.108 0.000 0.631 92 A CB -0.890 18.073 19.000 -0.062 0.000 0.814 92 A HN 0.483 nan 8.150 nan 0.000 0.446 93 A N -2.197 120.475 122.820 -0.246 0.000 2.238 93 A HA 0.412 4.729 4.320 -0.006 0.000 0.208 93 A C 1.714 179.104 177.584 -0.324 0.000 1.177 93 A CA 1.263 53.128 52.037 -0.287 0.000 0.804 93 A CB -0.731 18.045 19.000 -0.374 0.000 0.823 93 A HN 1.863 nan 8.150 nan 0.000 0.482 94 G N -1.974 106.652 108.800 -0.291 0.000 2.184 94 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.206 94 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.206 94 G C 0.107 174.779 174.900 -0.381 0.000 0.995 94 G CA -0.071 44.850 45.100 -0.298 0.000 0.651 94 G HN 0.673 nan 8.290 nan 0.000 0.511 95 V N 1.133 120.813 119.914 -0.390 0.000 2.521 95 V HA 0.293 4.410 4.120 -0.006 0.000 0.286 95 V C 1.292 177.373 176.094 -0.021 0.000 1.034 95 V CA 1.068 63.245 62.300 -0.206 0.000 1.045 95 V CB 1.429 33.182 31.823 -0.117 0.000 0.974 95 V HN 0.506 nan 8.190 nan 0.000 0.480 96 Q N 1.974 121.840 119.800 0.109 0.000 2.402 96 Q HA 0.198 4.535 4.340 -0.006 0.000 0.231 96 Q C 0.072 176.174 176.000 0.169 0.000 0.888 96 Q CA 0.435 56.307 55.803 0.116 0.000 0.938 96 Q CB 1.060 29.899 28.738 0.168 0.000 1.086 96 Q HN 0.820 nan 8.270 nan 0.000 0.543 97 T N 1.057 115.734 114.554 0.205 0.000 2.993 97 T HA 0.561 4.907 4.350 -0.006 0.000 0.312 97 T C -0.989 173.818 174.700 0.177 0.000 1.115 97 T CA -0.655 61.572 62.100 0.212 0.000 1.027 97 T CB 1.721 70.713 68.868 0.206 0.000 1.116 97 T HN 0.213 nan 8.240 nan 0.000 0.464 98 I N -0.739 119.919 120.570 0.146 0.000 2.740 98 I HA 0.891 5.058 4.170 -0.006 0.000 0.303 98 I C -1.077 175.092 176.117 0.086 0.000 1.044 98 I CA -1.305 60.072 61.300 0.129 0.000 1.064 98 I CB 1.906 39.983 38.000 0.129 0.000 1.249 98 I HN 0.289 nan 8.210 nan 0.000 0.433 99 V N 3.732 123.682 119.914 0.061 0.000 2.333 99 V HA 0.220 4.336 4.120 -0.006 0.000 0.274 99 V C -0.292 175.759 176.094 -0.071 0.000 1.028 99 V CA -0.247 62.057 62.300 0.007 0.000 0.851 99 V CB 0.824 32.662 31.823 0.025 0.000 1.000 99 V HN 0.734 nan 8.190 nan 0.000 0.456 100 D N 4.484 124.836 120.400 -0.081 0.000 2.374 100 D HA 0.089 4.725 4.640 -0.006 0.000 0.240 100 D C 0.819 176.992 176.300 -0.211 0.000 1.229 100 D CA -0.191 53.717 54.000 -0.153 0.000 0.895 100 D CB 1.728 42.491 40.800 -0.060 0.000 1.046 100 D HN 0.471 nan 8.370 nan 0.000 0.498 101 V N 1.625 121.295 119.914 -0.407 0.000 3.416 101 V HA 0.219 4.335 4.120 -0.006 0.000 0.334 101 V C 0.466 176.442 176.094 -0.197 0.000 1.271 101 V CA -0.588 61.507 62.300 -0.343 0.000 1.274 101 V CB -0.797 30.711 31.823 -0.524 0.000 1.153 101 V HN 0.266 nan 8.190 nan 0.000 0.433 102 S N 2.797 118.437 115.700 -0.099 0.000 2.488 102 S HA 0.378 4.844 4.470 -0.006 0.000 0.278 102 S C 0.891 175.470 174.600 -0.036 0.000 1.259 102 S CA 0.283 58.466 58.200 -0.028 0.000 1.061 102 S CB 0.603 63.806 63.200 0.006 0.000 0.910 102 S HN 0.899 nan 8.310 nan 0.000 0.491 103 T N 0.837 115.374 114.554 -0.029 0.000 2.810 103 T HA 0.365 4.712 4.350 -0.006 0.000 0.277 103 T C 1.031 175.829 174.700 0.163 0.000 0.973 103 T CA -0.785 61.375 62.100 0.100 0.000 0.949 103 T CB 0.114 69.089 68.868 0.178 0.000 1.075 103 T HN 0.372 nan 8.240 nan 0.000 0.537 104 F N 2.134 122.187 119.950 0.172 0.000 2.063 104 F HA -0.276 4.247 4.527 -0.006 0.000 0.297 104 F C 2.039 177.925 175.800 0.144 0.000 1.099 104 F CA 2.656 60.780 58.000 0.207 0.000 1.220 104 F CB -0.486 38.720 39.000 0.344 0.000 0.972 104 F HN 0.772 nan 8.300 nan 0.000 0.487 105 D N -0.236 120.228 120.400 0.106 0.000 2.355 105 D HA -0.090 4.546 4.640 -0.006 0.000 0.218 105 D C 1.851 178.135 176.300 -0.027 0.000 1.004 105 D CA 0.718 54.718 54.000 0.000 0.000 0.880 105 D CB -0.818 40.148 40.800 0.277 0.000 0.911 105 D HN 0.497 nan 8.370 nan 0.000 0.528 106 I N 0.421 120.898 120.570 -0.154 0.000 3.684 106 I HA 0.123 4.289 4.170 -0.006 0.000 0.304 106 I C 1.394 177.359 176.117 -0.254 0.000 1.278 106 I CA 0.397 61.456 61.300 -0.402 0.000 1.272 106 I CB -0.200 37.425 38.000 -0.626 0.000 1.029 106 I HN 0.134 nan 8.210 nan 0.000 0.458 107 G N 2.398 111.082 108.800 -0.194 0.000 2.176 107 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.252 107 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.252 107 G C 0.529 175.383 174.900 -0.076 0.000 1.024 107 G CA -0.015 45.004 45.100 -0.135 0.000 0.755 107 G HN 0.509 nan 8.290 nan 0.000 0.507 108 R N 0.574 121.037 120.500 -0.061 0.000 2.504 108 R HA 0.044 4.381 4.340 -0.006 0.000 0.302 108 R C -0.886 175.426 176.300 0.020 0.000 0.893 108 R CA 0.892 56.987 56.100 -0.009 0.000 1.138 108 R CB 0.178 30.498 30.300 0.033 0.000 0.880 108 R HN 0.184 nan 8.270 nan 0.000 0.415 109 D N 5.210 125.617 120.400 0.013 0.000 2.462 109 D HA 0.038 4.674 4.640 -0.006 0.000 0.249 109 D C 0.753 177.070 176.300 0.028 0.000 1.117 109 D CA -0.313 53.703 54.000 0.027 0.000 0.900 109 D CB 1.572 42.379 40.800 0.011 0.000 1.039 109 D HN 0.378 nan 8.370 nan 0.000 0.516 110 V N 5.085 125.024 119.914 0.042 0.000 2.490 110 V HA -0.193 3.924 4.120 -0.006 0.000 0.250 110 V C 2.268 178.378 176.094 0.027 0.000 1.061 110 V CA 1.674 63.994 62.300 0.034 0.000 1.064 110 V CB -0.164 31.684 31.823 0.041 0.000 0.670 110 V HN 0.470 nan 8.190 nan 0.000 0.461 111 R N -0.725 119.793 120.500 0.030 0.000 2.081 111 R HA -0.166 4.171 4.340 -0.006 0.000 0.235 111 R C 2.168 178.477 176.300 0.014 0.000 1.131 111 R CA 1.833 57.946 56.100 0.023 0.000 0.960 111 R CB -0.592 29.724 30.300 0.027 0.000 0.856 111 R HN 0.469 nan 8.270 nan 0.000 0.436 112 L N 0.899 122.128 121.223 0.011 0.000 2.012 112 L HA -0.175 4.161 4.340 -0.006 0.000 0.210 112 L C 1.851 178.723 176.870 0.003 0.000 1.073 112 L CA 1.687 56.527 54.840 0.000 0.000 0.748 112 L CB -0.440 41.611 42.059 -0.013 0.000 0.891 112 L HN 0.049 nan 8.230 nan 0.000 0.431 113 L N -0.039 121.190 121.223 0.011 0.000 2.012 113 L HA -0.164 4.172 4.340 -0.006 0.000 0.210 113 L C 2.726 179.604 176.870 0.015 0.000 1.073 113 L CA 2.076 56.926 54.840 0.018 0.000 0.748 113 L CB -1.701 40.371 42.059 0.021 0.000 0.891 113 L HN 0.369 nan 8.230 nan 0.000 0.431 114 A N -0.970 121.858 122.820 0.013 0.000 1.902 114 A HA -0.266 4.051 4.320 -0.006 0.000 0.217 114 A C 2.367 179.953 177.584 0.004 0.000 1.181 114 A CA 1.839 53.883 52.037 0.011 0.000 0.623 114 A CB -0.598 18.409 19.000 0.012 0.000 0.818 114 A HN 0.516 nan 8.150 nan 0.000 0.443 115 E N 0.108 120.308 120.200 0.000 0.000 2.051 115 E HA -0.164 4.183 4.350 -0.006 0.000 0.192 115 E C 2.020 178.610 176.600 -0.017 0.000 0.991 115 E CA 2.090 58.485 56.400 -0.007 0.000 0.799 115 E CB -0.226 29.470 29.700 -0.007 0.000 0.748 115 E HN 0.544 nan 8.360 nan 0.000 0.449 116 V N -0.999 118.904 119.914 -0.018 0.000 2.453 116 V HA -0.140 3.977 4.120 -0.006 0.000 0.247 116 V C 2.375 178.451 176.094 -0.031 0.000 1.048 116 V CA 1.913 64.192 62.300 -0.034 0.000 1.049 116 V CB -0.611 31.187 31.823 -0.041 0.000 0.672 116 V HN 0.234 nan 8.190 nan 0.000 0.457 117 S N 0.612 116.305 115.700 -0.013 0.000 2.359 117 S HA -0.289 4.178 4.470 -0.006 0.000 0.224 117 S C 2.327 176.907 174.600 -0.032 0.000 1.035 117 S CA 2.084 60.275 58.200 -0.014 0.000 1.018 117 S CB -0.572 62.633 63.200 0.009 0.000 0.876 117 S HN 0.717 nan 8.310 nan 0.000 0.448 118 R N 0.400 120.886 120.500 -0.022 0.000 2.083 118 R HA -0.063 4.273 4.340 -0.006 0.000 0.237 118 R C 2.426 178.705 176.300 -0.035 0.000 1.137 118 R CA 1.544 57.629 56.100 -0.025 0.000 0.951 118 R CB -0.738 29.554 30.300 -0.014 0.000 0.851 118 R HN 0.488 nan 8.270 nan 0.000 0.434 119 A N 0.133 122.932 122.820 -0.036 0.000 1.930 119 A HA -0.008 4.309 4.320 -0.006 0.000 0.217 119 A C 2.111 179.665 177.584 -0.050 0.000 1.175 119 A CA 1.544 53.557 52.037 -0.041 0.000 0.627 119 A CB -0.400 18.575 19.000 -0.042 0.000 0.815 119 A HN 0.525 nan 8.150 nan 0.000 0.443 120 A N -1.533 121.253 122.820 -0.058 0.000 2.238 120 A HA 0.322 4.638 4.320 -0.006 0.000 0.210 120 A C 0.735 178.277 177.584 -0.070 0.000 1.179 120 A CA 0.977 52.976 52.037 -0.064 0.000 0.827 120 A CB -0.219 18.739 19.000 -0.070 0.000 0.856 120 A HN 0.499 nan 8.150 nan 0.000 0.488 121 D N -0.887 119.466 120.400 -0.079 0.000 2.697 121 D HA -0.126 4.510 4.640 -0.006 0.000 0.238 121 D C -0.800 175.401 176.300 -0.166 0.000 1.152 121 D CA 0.887 54.818 54.000 -0.115 0.000 0.666 121 D CB -1.413 39.330 40.800 -0.095 0.000 1.037 121 D HN 0.190 nan 8.370 nan 0.000 0.423 122 V N 2.745 122.567 119.914 -0.153 0.000 2.588 122 V HA 0.307 4.423 4.120 -0.006 0.000 0.304 122 V C 0.397 176.409 176.094 -0.138 0.000 1.042 122 V CA -0.991 61.218 62.300 -0.152 0.000 0.877 122 V CB 1.937 33.734 31.823 -0.043 0.000 0.996 122 V HN 0.246 nan 8.190 nan 0.000 0.425 123 H N 4.737 123.823 119.070 0.026 0.000 2.897 123 H HA 0.407 4.959 4.556 -0.006 0.000 0.347 123 H C -0.439 174.907 175.328 0.030 0.000 1.068 123 H CA 0.461 56.524 56.048 0.024 0.000 1.426 123 H CB 1.001 30.779 29.762 0.025 0.000 1.410 123 H HN 0.433 nan 8.280 nan 0.000 0.597 124 I N 3.021 123.677 120.570 0.143 0.000 2.478 124 I HA 0.108 4.275 4.170 -0.006 0.000 0.287 124 I C -0.256 175.896 176.117 0.058 0.000 1.042 124 I CA -0.798 60.554 61.300 0.086 0.000 1.067 124 I CB 2.092 40.127 38.000 0.059 0.000 1.233 124 I HN 0.136 nan 8.210 nan 0.000 0.431 125 V N 5.548 125.484 119.914 0.036 0.000 2.432 125 V HA 0.563 4.679 4.120 -0.006 0.000 0.275 125 V C 0.669 176.753 176.094 -0.017 0.000 1.043 125 V CA -0.345 61.956 62.300 0.002 0.000 0.925 125 V CB 1.303 33.120 31.823 -0.011 0.000 0.985 125 V HN 0.843 nan 8.190 nan 0.000 0.466 126 A N 4.336 127.142 122.820 -0.023 0.000 2.264 126 A HA 0.939 5.255 4.320 -0.006 0.000 0.304 126 A C 0.147 177.701 177.584 -0.051 0.000 1.100 126 A CA -0.103 51.917 52.037 -0.030 0.000 0.839 126 A CB 1.096 20.088 19.000 -0.013 0.000 1.121 126 A HN 1.247 nan 8.150 nan 0.000 0.496 127 A N -0.287 122.501 122.820 -0.053 0.000 2.380 127 A HA 0.774 5.090 4.320 -0.006 0.000 0.315 127 A C 0.093 177.639 177.584 -0.065 0.000 1.101 127 A CA 0.005 51.997 52.037 -0.075 0.000 0.771 127 A CB 1.342 20.290 19.000 -0.086 0.000 1.287 127 A HN 1.102 nan 8.150 nan 0.000 0.436 128 T N -0.694 113.789 114.554 -0.120 0.000 2.819 128 T HA 0.789 5.135 4.350 -0.006 0.000 0.271 128 T C 0.510 175.053 174.700 -0.262 0.000 0.986 128 T CA 0.955 62.961 62.100 -0.157 0.000 0.989 128 T CB 0.890 69.629 68.868 -0.216 0.000 1.396 128 T HN 2.666 nan 8.240 nan 0.000 0.597 129 G N -0.323 108.157 108.800 -0.533 0.000 2.526 129 G HA2 0.074 4.030 3.960 -0.006 0.000 0.250 129 G HA3 0.074 4.030 3.960 -0.006 0.000 0.250 129 G C -1.768 173.144 174.900 0.019 0.000 1.289 129 G CA -0.374 44.264 45.100 -0.771 0.000 0.947 129 G HN 0.872 nan 8.290 nan 0.000 0.517 130 L N -1.216 120.114 121.223 0.177 0.000 2.455 130 L HA 0.615 4.952 4.340 -0.006 0.000 0.264 130 L C 0.100 177.193 176.870 0.371 0.000 0.968 130 L CA -0.756 54.323 54.840 0.398 0.000 0.827 130 L CB 2.157 44.540 42.059 0.540 0.000 1.317 130 L HN 0.843 nan 8.230 nan 0.000 0.407 131 W N 2.860 124.239 121.300 0.132 0.000 1.945 131 W HA 0.303 4.961 4.660 -0.003 0.000 0.606 131 W C 0.832 177.402 176.519 0.085 0.000 1.803 131 W CA -0.114 57.248 57.345 0.028 0.000 1.990 131 W CB 0.290 29.661 29.460 -0.149 0.000 2.848 131 W HN 0.359 nan 8.180 nan 0.000 0.771 132 F N 0.677 120.318 119.950 -0.516 0.000 2.639 132 F HA 0.312 4.837 4.527 -0.004 0.000 0.300 132 F C 0.216 175.804 175.800 -0.354 0.000 1.109 132 F CA -0.465 57.247 58.000 -0.480 0.000 1.335 132 F CB -0.539 38.069 39.000 -0.654 0.000 1.014 132 F HN 0.052 nan 8.300 nan 0.000 0.537 133 D N 2.130 122.428 120.400 -0.170 0.000 2.891 133 D HA 0.247 4.883 4.640 -0.006 0.000 0.332 133 D C -2.707 173.678 176.300 0.141 0.000 1.369 133 D CA -2.034 51.975 54.000 0.015 0.000 0.827 133 D CB 0.482 41.302 40.800 0.033 0.000 1.141 133 D HN 0.067 nan 8.370 nan 0.000 0.464 134 P HA 0.231 nan 4.420 nan 0.000 0.271 134 P C -2.579 174.777 177.300 0.094 0.000 1.216 134 P CA -1.070 62.156 63.100 0.209 0.000 0.776 134 P CB 0.915 32.771 31.700 0.259 0.000 0.881 135 P HA 0.204 nan 4.420 nan 0.000 0.277 135 P C 1.294 178.575 177.300 -0.031 0.000 1.271 135 P CA -0.483 62.654 63.100 0.061 0.000 0.795 135 P CB 1.131 32.910 31.700 0.131 0.000 1.101 136 L N 0.131 121.327 121.223 -0.046 0.000 2.081 136 L HA -0.217 4.120 4.340 -0.006 0.000 0.212 136 L C 2.520 179.323 176.870 -0.111 0.000 1.080 136 L CA 1.887 56.671 54.840 -0.093 0.000 0.754 136 L CB -0.972 41.052 42.059 -0.058 0.000 0.893 136 L HN 0.386 nan 8.230 nan 0.000 0.433 137 S N -1.022 114.637 115.700 -0.069 0.000 2.442 137 S HA -0.108 4.358 4.470 -0.006 0.000 0.236 137 S C 1.882 176.395 174.600 -0.146 0.000 1.007 137 S CA 1.053 59.198 58.200 -0.091 0.000 0.965 137 S CB -0.036 63.124 63.200 -0.066 0.000 0.773 137 S HN 0.297 nan 8.310 nan 0.000 0.504 138 M N 0.725 120.236 119.600 -0.149 0.000 2.412 138 M HA 0.176 4.653 4.480 -0.006 0.000 0.263 138 M C 1.954 178.053 176.300 -0.336 0.000 1.122 138 M CA 0.940 56.150 55.300 -0.150 0.000 1.179 138 M CB -0.977 31.613 32.600 -0.016 0.000 1.335 138 M HN 0.191 nan 8.290 nan 0.000 0.465 139 R N -0.071 120.061 120.500 -0.612 0.000 2.159 139 R HA -0.056 4.281 4.340 -0.006 0.000 0.237 139 R C 1.683 177.639 176.300 -0.574 0.000 1.131 139 R CA 0.933 56.355 56.100 -1.131 0.000 0.982 139 R CB -0.193 29.694 30.300 -0.688 0.000 0.868 139 R HN 0.318 nan 8.270 nan 0.000 0.453 140 M N 0.441 119.881 119.600 -0.268 0.000 2.618 140 M HA 0.049 4.526 4.480 -0.006 0.000 0.240 140 M C 0.273 176.557 176.300 -0.028 0.000 1.123 140 M CA 0.603 55.835 55.300 -0.113 0.000 1.060 140 M CB -0.142 32.405 32.600 -0.088 0.000 1.535 140 M HN -0.095 nan 8.290 nan 0.000 0.507 141 R N 1.165 121.677 120.500 0.020 0.000 2.500 141 R HA 0.335 4.671 4.340 -0.006 0.000 0.275 141 R C 0.629 177.006 176.300 0.129 0.000 1.051 141 R CA -0.059 56.081 56.100 0.066 0.000 1.088 141 R CB 0.592 30.918 30.300 0.043 0.000 1.063 141 R HN 0.228 nan 8.270 nan 0.000 0.511 142 S N -0.446 115.288 115.700 0.057 0.000 2.669 142 S HA 0.071 4.538 4.470 -0.006 0.000 0.270 142 S C 1.294 175.902 174.600 0.015 0.000 1.225 142 S CA -0.701 57.525 58.200 0.044 0.000 0.991 142 S CB 1.231 64.442 63.200 0.018 0.000 0.987 142 S HN 0.397 nan 8.310 nan 0.000 0.552 143 V N 1.186 121.102 119.914 0.003 0.000 2.332 143 V HA -0.184 3.932 4.120 -0.006 0.000 0.248 143 V C 2.293 178.365 176.094 -0.038 0.000 1.055 143 V CA 2.625 64.911 62.300 -0.023 0.000 1.038 143 V CB -1.209 30.611 31.823 -0.006 0.000 0.651 143 V HN 0.951 nan 8.190 nan 0.000 0.450 144 E N 0.110 120.297 120.200 -0.022 0.000 2.077 144 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 144 E C 2.180 178.753 176.600 -0.044 0.000 0.989 144 E CA 1.848 58.234 56.400 -0.024 0.000 0.800 144 E CB -0.244 29.450 29.700 -0.011 0.000 0.746 144 E HN 0.738 nan 8.360 nan 0.000 0.452 145 E N 0.176 120.349 120.200 -0.045 0.000 2.072 145 E HA -0.130 4.216 4.350 -0.006 0.000 0.191 145 E C 2.101 178.637 176.600 -0.106 0.000 0.985 145 E CA 0.723 57.090 56.400 -0.054 0.000 0.801 145 E CB -0.106 29.570 29.700 -0.040 0.000 0.750 145 E HN 0.199 nan 8.360 nan 0.000 0.452 146 L N 0.676 121.798 121.223 -0.169 0.000 2.042 146 L HA -0.204 4.133 4.340 -0.006 0.000 0.210 146 L C 2.584 179.082 176.870 -0.621 0.000 1.076 146 L CA 1.307 55.891 54.840 -0.427 0.000 0.749 146 L CB -0.717 41.088 42.059 -0.424 0.000 0.893 146 L HN 0.187 nan 8.230 nan 0.000 0.432 147 T N -1.222 113.151 114.554 -0.302 0.000 2.720 147 T HA -0.219 4.128 4.350 -0.006 0.000 0.268 147 T C 1.937 176.589 174.700 -0.081 0.000 1.037 147 T CA 1.137 63.154 62.100 -0.138 0.000 1.144 147 T CB -0.163 68.687 68.868 -0.031 0.000 0.864 147 T HN 0.270 nan 8.240 nan 0.000 0.444 148 Q N 0.129 119.890 119.800 -0.065 0.000 2.084 148 Q HA -0.018 4.319 4.340 -0.006 0.000 0.202 148 Q C 2.051 178.063 176.000 0.020 0.000 0.978 148 Q CA 1.167 56.961 55.803 -0.015 0.000 0.844 148 Q CB -0.748 27.985 28.738 -0.010 0.000 0.898 148 Q HN 0.569 nan 8.270 nan 0.000 0.426 149 F N 0.794 120.648 119.950 -0.160 0.000 2.075 149 F HA -0.221 4.302 4.527 -0.006 0.000 0.297 149 F C 1.785 177.639 175.800 0.090 0.000 1.113 149 F CA 1.094 59.036 58.000 -0.097 0.000 1.218 149 F CB -0.376 38.517 39.000 -0.178 0.000 0.984 149 F HN -0.054 nan 8.300 nan 0.000 0.472 150 F N 0.578 120.453 119.950 -0.125 0.000 2.134 150 F HA -0.164 4.359 4.527 -0.006 0.000 0.299 150 F C 2.395 178.088 175.800 -0.179 0.000 1.097 150 F CA 0.980 58.853 58.000 -0.211 0.000 1.264 150 F CB -1.680 37.294 39.000 -0.042 0.000 1.001 150 F HN 0.007 nan 8.300 nan 0.000 0.479 151 L N -0.451 120.820 121.223 0.080 0.000 2.083 151 L HA -0.205 4.132 4.340 -0.006 0.000 0.209 151 L C 2.732 179.601 176.870 -0.003 0.000 1.083 151 L CA 1.260 56.117 54.840 0.029 0.000 0.752 151 L CB -0.615 41.461 42.059 0.027 0.000 0.899 151 L HN 0.079 nan 8.230 nan 0.000 0.433 152 R N 0.660 121.138 120.500 -0.036 0.000 2.083 152 R HA -0.203 4.133 4.340 -0.006 0.000 0.237 152 R C 2.037 178.332 176.300 -0.009 0.000 1.137 152 R CA 1.908 57.991 56.100 -0.029 0.000 0.951 152 R CB -0.159 30.103 30.300 -0.064 0.000 0.851 152 R HN 0.454 nan 8.270 nan 0.000 0.434 153 E N -0.118 119.999 120.200 -0.138 0.000 2.204 153 E HA -0.145 4.202 4.350 -0.006 0.000 0.194 153 E C 2.060 178.626 176.600 -0.057 0.000 0.989 153 E CA 1.124 57.452 56.400 -0.120 0.000 0.824 153 E CB 0.006 29.548 29.700 -0.263 0.000 0.756 153 E HN 0.466 nan 8.360 nan 0.000 0.477 154 I N 0.674 121.216 120.570 -0.048 0.000 2.339 154 I HA -0.213 3.953 4.170 -0.006 0.000 0.245 154 I C 2.329 178.436 176.117 -0.016 0.000 1.096 154 I CA 1.059 62.337 61.300 -0.037 0.000 1.408 154 I CB 0.006 37.985 38.000 -0.036 0.000 1.092 154 I HN 0.000 nan 8.210 nan 0.000 0.423 155 Q N -1.099 118.707 119.800 0.011 0.000 2.324 155 Q HA -0.067 4.269 4.340 -0.006 0.000 0.207 155 Q C 2.062 178.095 176.000 0.055 0.000 0.928 155 Q CA 0.625 56.443 55.803 0.025 0.000 0.890 155 Q CB 0.177 28.934 28.738 0.030 0.000 1.001 155 Q HN 0.538 nan 8.270 nan 0.000 0.517 156 H N -0.386 118.671 119.070 -0.022 0.000 2.406 156 H HA 0.234 4.786 4.556 -0.006 0.000 0.304 156 H C 0.268 175.590 175.328 -0.011 0.000 1.042 156 H CA 1.646 57.686 56.048 -0.012 0.000 1.360 156 H CB 1.106 30.864 29.762 -0.006 0.000 1.448 156 H HN 0.195 nan 8.280 nan 0.000 0.553 157 G N 0.564 109.380 108.800 0.026 0.000 2.317 157 G HA2 0.080 4.036 3.960 -0.006 0.000 0.445 157 G HA3 0.080 4.036 3.960 -0.006 0.000 0.445 157 G C -1.336 173.628 174.900 0.107 0.000 1.486 157 G CA -0.340 44.740 45.100 -0.032 0.000 0.991 157 G HN 0.224 nan 8.290 nan 0.000 0.660 158 I N 2.155 122.758 120.570 0.055 0.000 2.416 158 I HA 0.331 4.498 4.170 -0.006 0.000 0.288 158 I C 1.116 177.307 176.117 0.123 0.000 1.051 158 I CA 0.293 61.645 61.300 0.086 0.000 1.375 158 I CB 0.772 38.811 38.000 0.064 0.000 1.407 158 I HN 0.966 nan 8.210 nan 0.000 0.516 159 E N 3.623 123.925 120.200 0.169 0.000 3.229 159 E HA -0.319 4.027 4.350 -0.006 0.000 0.354 159 E C -0.000 176.700 176.600 0.166 0.000 1.487 159 E CA 1.654 58.155 56.400 0.169 0.000 1.617 159 E CB -0.538 29.251 29.700 0.149 0.000 1.768 159 E HN 0.933 nan 8.360 nan 0.000 0.497 160 D N 0.259 120.733 120.400 0.123 0.000 2.463 160 D HA 0.049 4.686 4.640 -0.006 0.000 0.224 160 D C 1.001 177.333 176.300 0.053 0.000 1.174 160 D CA 0.922 54.985 54.000 0.105 0.000 0.829 160 D CB -0.076 40.777 40.800 0.088 0.000 0.993 160 D HN 0.416 nan 8.370 nan 0.000 0.497 161 T N -4.432 110.146 114.554 0.039 0.000 3.057 161 T HA 0.299 4.646 4.350 -0.006 0.000 0.254 161 T C 1.864 176.547 174.700 -0.027 0.000 1.094 161 T CA 0.680 62.787 62.100 0.012 0.000 1.088 161 T CB -0.140 68.742 68.868 0.024 0.000 0.934 161 T HN 0.302 nan 8.240 nan 0.000 0.497 162 G N 1.603 110.359 108.800 -0.074 0.000 2.189 162 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.267 162 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.267 162 G C 0.105 174.959 174.900 -0.077 0.000 0.975 162 G CA 0.282 45.309 45.100 -0.123 0.000 0.644 162 G HN 0.680 nan 8.290 nan 0.000 0.537 163 I N 1.357 121.904 120.570 -0.039 0.000 2.471 163 I HA 0.261 4.428 4.170 -0.006 0.000 0.286 163 I C 1.039 177.140 176.117 -0.026 0.000 1.079 163 I CA -0.161 61.125 61.300 -0.023 0.000 1.398 163 I CB 0.561 38.560 38.000 -0.003 0.000 1.403 163 I HN 0.063 nan 8.210 nan 0.000 0.530 164 R N 5.155 125.635 120.500 -0.032 0.000 2.407 164 R HA 0.620 4.957 4.340 -0.006 0.000 0.303 164 R C -0.214 176.063 176.300 -0.039 0.000 0.981 164 R CA -0.747 55.332 56.100 -0.036 0.000 0.905 164 R CB 1.552 31.827 30.300 -0.041 0.000 1.099 164 R HN 0.721 nan 8.270 nan 0.000 0.459 165 A N 1.434 124.226 122.820 -0.047 0.000 2.462 165 A HA 0.312 4.628 4.320 -0.006 0.000 0.243 165 A C 1.042 178.582 177.584 -0.073 0.000 1.076 165 A CA 0.089 52.090 52.037 -0.061 0.000 0.773 165 A CB 0.363 19.316 19.000 -0.079 0.000 1.010 165 A HN 0.950 nan 8.150 nan 0.000 0.493 166 G N 0.735 109.486 108.800 -0.081 0.000 3.324 166 G HA2 0.459 4.416 3.960 -0.006 0.000 0.251 166 G HA3 0.459 4.416 3.960 -0.006 0.000 0.251 166 G C -0.012 174.805 174.900 -0.139 0.000 1.072 166 G CA 0.277 45.317 45.100 -0.101 0.000 0.787 166 G HN 0.725 nan 8.290 nan 0.000 0.537 167 I N -0.373 120.115 120.570 -0.136 0.000 2.984 167 I HA 0.491 4.657 4.170 -0.006 0.000 0.303 167 I C -1.754 174.270 176.117 -0.156 0.000 1.381 167 I CA -1.319 59.883 61.300 -0.163 0.000 0.988 167 I CB 2.683 40.605 38.000 -0.129 0.000 1.307 167 I HN -0.136 nan 8.210 nan 0.000 0.460 168 I N 4.929 125.399 120.570 -0.167 0.000 2.382 168 I HA 0.385 4.552 4.170 -0.006 0.000 0.286 168 I C -0.783 175.253 176.117 -0.134 0.000 1.002 168 I CA -0.606 60.570 61.300 -0.206 0.000 1.135 168 I CB 1.606 39.459 38.000 -0.245 0.000 1.288 168 I HN 0.295 nan 8.210 nan 0.000 0.448 169 K N 7.137 127.464 120.400 -0.122 0.000 2.183 169 K HA 0.715 5.032 4.320 -0.006 0.000 0.274 169 K C -0.851 175.776 176.600 0.046 0.000 1.009 169 K CA -0.491 55.793 56.287 -0.006 0.000 0.888 169 K CB 1.277 33.778 32.500 0.001 0.000 1.078 169 K HN 0.471 nan 8.250 nan 0.000 0.459 170 V N -0.112 119.896 119.914 0.157 0.000 3.158 170 V HA 1.018 5.135 4.120 -0.006 0.000 0.311 170 V C -1.103 175.170 176.094 0.298 0.000 1.181 170 V CA -0.798 61.631 62.300 0.215 0.000 1.054 170 V CB 1.533 33.492 31.823 0.226 0.000 1.085 170 V HN 0.899 nan 8.190 nan 0.000 0.446 171 A N 0.980 123.965 122.820 0.276 0.000 2.540 171 A HA 0.906 5.223 4.320 -0.006 0.000 0.297 171 A C -0.402 177.308 177.584 0.209 0.000 1.056 171 A CA 0.044 52.269 52.037 0.313 0.000 0.700 171 A CB 1.574 20.772 19.000 0.330 0.000 1.280 171 A HN 2.052 nan 8.150 nan 0.000 0.398 172 T N -1.254 113.425 114.554 0.208 0.000 2.916 172 T HA 0.796 5.142 4.350 -0.006 0.000 0.292 172 T C -0.206 174.551 174.700 0.095 0.000 1.055 172 T CA -0.050 62.110 62.100 0.100 0.000 1.009 172 T CB 1.717 70.611 68.868 0.044 0.000 1.118 172 T HN 1.624 nan 8.240 nan 0.000 0.497 173 T N -1.100 113.422 114.554 -0.053 0.000 3.317 173 T HA 0.670 5.016 4.350 -0.006 0.000 0.361 173 T C 0.775 175.415 174.700 -0.099 0.000 1.499 173 T CA 0.064 62.091 62.100 -0.122 0.000 1.529 173 T CB -0.262 68.370 68.868 -0.395 0.000 0.997 173 T HN 1.987 nan 8.240 nan 0.000 0.624 174 G N 2.136 110.899 108.800 -0.060 0.000 2.545 174 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.216 174 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.216 174 G C -0.460 174.410 174.900 -0.051 0.000 1.314 174 G CA -0.536 44.526 45.100 -0.063 0.000 0.906 174 G HN 0.857 nan 8.290 nan 0.000 0.563 175 K N 0.833 121.203 120.400 -0.050 0.000 2.489 175 K HA 0.487 4.804 4.320 -0.006 0.000 0.278 175 K C 0.966 177.546 176.600 -0.034 0.000 1.000 175 K CA 0.358 56.620 56.287 -0.042 0.000 1.012 175 K CB 0.168 32.646 32.500 -0.038 0.000 0.903 175 K HN 1.552 nan 8.250 nan 0.000 0.485 176 A N 3.678 126.478 122.820 -0.033 0.000 2.540 176 A HA 0.064 4.380 4.320 -0.006 0.000 0.239 176 A C 0.410 177.991 177.584 -0.004 0.000 1.061 176 A CA 0.226 52.250 52.037 -0.022 0.000 0.758 176 A CB -0.181 18.794 19.000 -0.041 0.000 0.991 176 A HN 0.888 nan 8.150 nan 0.000 0.502 177 T N 1.006 115.573 114.554 0.021 0.000 2.802 177 T HA 0.294 4.641 4.350 -0.006 0.000 0.305 177 T C -1.706 173.029 174.700 0.058 0.000 1.053 177 T CA -0.812 61.316 62.100 0.048 0.000 1.058 177 T CB 0.273 69.196 68.868 0.091 0.000 0.988 177 T HN 0.368 nan 8.240 nan 0.000 0.539 178 P HA -0.080 nan 4.420 nan 0.000 0.216 178 P C 1.204 178.574 177.300 0.117 0.000 1.153 178 P CA 0.791 63.936 63.100 0.076 0.000 0.858 178 P CB -0.138 31.610 31.700 0.080 0.000 0.789 179 F N 0.488 120.452 119.950 0.023 0.000 2.146 179 F HA -0.168 4.355 4.527 -0.007 0.000 0.298 179 F C 2.182 178.017 175.800 0.058 0.000 1.096 179 F CA 1.578 59.601 58.000 0.038 0.000 1.275 179 F CB -0.959 38.066 39.000 0.041 0.000 1.008 179 F HN -0.117 nan 8.300 nan 0.000 0.480 180 Q N 0.190 119.968 119.800 -0.036 0.000 2.135 180 Q HA -0.231 4.105 4.340 -0.006 0.000 0.204 180 Q C 2.120 178.041 176.000 -0.132 0.000 0.981 180 Q CA 2.058 57.794 55.803 -0.112 0.000 0.856 180 Q CB -0.306 28.441 28.738 0.015 0.000 0.902 180 Q HN 0.561 nan 8.270 nan 0.000 0.425 181 E N 0.426 120.574 120.200 -0.086 0.000 2.097 181 E HA -0.220 4.127 4.350 -0.006 0.000 0.196 181 E C 2.042 178.587 176.600 -0.092 0.000 1.000 181 E CA 1.087 57.438 56.400 -0.080 0.000 0.804 181 E CB -0.201 29.472 29.700 -0.044 0.000 0.740 181 E HN 0.383 nan 8.360 nan 0.000 0.454 182 L N 0.579 121.719 121.223 -0.138 0.000 2.046 182 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 182 L C 2.577 179.355 176.870 -0.153 0.000 1.077 182 L CA 0.777 55.532 54.840 -0.140 0.000 0.747 182 L CB -0.619 41.349 42.059 -0.151 0.000 0.896 182 L HN 0.049 nan 8.230 nan 0.000 0.432 183 V N 0.047 119.784 119.914 -0.295 0.000 2.287 183 V HA -0.300 3.816 4.120 -0.006 0.000 0.248 183 V C 2.471 178.654 176.094 0.149 0.000 1.053 183 V CA 1.678 63.936 62.300 -0.071 0.000 1.027 183 V CB -0.431 31.309 31.823 -0.139 0.000 0.646 183 V HN 0.254 nan 8.190 nan 0.000 0.447 184 L N -0.420 120.845 121.223 0.070 0.000 2.083 184 L HA -0.156 4.180 4.340 -0.006 0.000 0.209 184 L C 2.398 179.413 176.870 0.243 0.000 1.083 184 L CA 1.877 56.814 54.840 0.161 0.000 0.752 184 L CB -0.745 41.236 42.059 -0.130 0.000 0.899 184 L HN 0.265 nan 8.230 nan 0.000 0.433 185 K N -0.868 119.604 120.400 0.121 0.000 2.026 185 K HA -0.119 4.197 4.320 -0.006 0.000 0.208 185 K C 2.180 178.876 176.600 0.161 0.000 1.048 185 K CA 1.334 57.700 56.287 0.131 0.000 0.929 185 K CB -0.386 32.149 32.500 0.059 0.000 0.713 185 K HN 0.316 nan 8.250 nan 0.000 0.439 186 A N 1.618 124.532 122.820 0.156 0.000 1.902 186 A HA -0.137 4.180 4.320 -0.006 0.000 0.217 186 A C 2.395 180.193 177.584 0.357 0.000 1.181 186 A CA 1.874 54.019 52.037 0.180 0.000 0.623 186 A CB -0.751 18.272 19.000 0.039 0.000 0.818 186 A HN 0.339 nan 8.150 nan 0.000 0.443 187 A N -0.052 123.029 122.820 0.436 0.000 1.908 187 A HA 0.100 4.417 4.320 -0.006 0.000 0.218 187 A C 2.527 180.214 177.584 0.172 0.000 1.181 187 A CA 2.308 54.522 52.037 0.295 0.000 0.627 187 A CB -1.093 18.034 19.000 0.211 0.000 0.818 187 A HN 1.104 nan 8.150 nan 0.000 0.445 188 A N -0.230 122.719 122.820 0.214 0.000 1.883 188 A HA -0.191 4.125 4.320 -0.006 0.000 0.217 188 A C 2.252 179.893 177.584 0.095 0.000 1.186 188 A CA 1.662 53.782 52.037 0.139 0.000 0.624 188 A CB -0.491 18.659 19.000 0.250 0.000 0.822 188 A HN 0.571 nan 8.150 nan 0.000 0.444 189 R N -0.567 120.003 120.500 0.116 0.000 2.073 189 R HA -0.081 4.256 4.340 -0.006 0.000 0.234 189 R C 2.507 178.850 176.300 0.072 0.000 1.134 189 R CA 1.266 57.416 56.100 0.082 0.000 0.952 189 R CB -0.508 29.837 30.300 0.075 0.000 0.850 189 R HN 0.513 nan 8.270 nan 0.000 0.433 190 A N 0.414 123.300 122.820 0.111 0.000 1.902 190 A HA -0.204 4.112 4.320 -0.006 0.000 0.217 190 A C 2.206 179.808 177.584 0.031 0.000 1.181 190 A CA 1.898 53.993 52.037 0.095 0.000 0.623 190 A CB -0.687 18.425 19.000 0.188 0.000 0.818 190 A HN 0.331 nan 8.150 nan 0.000 0.443 191 S N -0.446 115.258 115.700 0.007 0.000 2.356 191 S HA -0.123 4.344 4.470 -0.006 0.000 0.223 191 S C 1.954 176.531 174.600 -0.039 0.000 1.032 191 S CA 1.519 59.690 58.200 -0.048 0.000 1.005 191 S CB -0.511 62.634 63.200 -0.091 0.000 0.867 191 S HN 0.482 nan 8.310 nan 0.000 0.449 192 L N 0.985 122.200 121.223 -0.015 0.000 2.079 192 L HA -0.089 4.247 4.340 -0.006 0.000 0.210 192 L C 2.886 179.750 176.870 -0.010 0.000 1.081 192 L CA 1.308 56.142 54.840 -0.011 0.000 0.752 192 L CB -0.588 41.475 42.059 0.007 0.000 0.896 192 L HN 0.442 nan 8.230 nan 0.000 0.433 193 A N -0.717 122.103 122.820 -0.001 0.000 2.014 193 A HA -0.138 4.179 4.320 -0.006 0.000 0.218 193 A C 2.229 179.806 177.584 -0.012 0.000 1.163 193 A CA 1.952 53.989 52.037 -0.001 0.000 0.652 193 A CB -0.492 18.514 19.000 0.010 0.000 0.808 193 A HN 0.519 nan 8.150 nan 0.000 0.449 194 T N -6.734 107.807 114.554 -0.023 0.000 2.958 194 T HA 0.431 4.777 4.350 -0.006 0.000 0.256 194 T C 1.468 176.136 174.700 -0.054 0.000 0.983 194 T CA 1.069 63.148 62.100 -0.034 0.000 0.924 194 T CB 0.370 69.217 68.868 -0.036 0.000 1.136 194 T HN 1.633 nan 8.240 nan 0.000 0.506 195 G N 1.275 110.037 108.800 -0.064 0.000 2.179 195 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.260 195 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.260 195 G C 0.141 174.965 174.900 -0.127 0.000 0.977 195 G CA 0.068 45.117 45.100 -0.085 0.000 0.641 195 G HN 0.747 nan 8.290 nan 0.000 0.533 196 V N 3.734 123.568 119.914 -0.132 0.000 2.637 196 V HA 0.366 4.483 4.120 -0.006 0.000 0.296 196 V C -0.682 175.265 176.094 -0.245 0.000 1.046 196 V CA -0.622 61.568 62.300 -0.184 0.000 1.066 196 V CB 1.227 32.964 31.823 -0.144 0.000 0.968 196 V HN 0.301 nan 8.190 nan 0.000 0.483 197 P HA 0.262 nan 4.420 nan 0.000 0.274 197 P C -0.969 176.138 177.300 -0.322 0.000 1.256 197 P CA -0.198 62.602 63.100 -0.499 0.000 0.795 197 P CB 1.112 32.061 31.700 -1.253 0.000 1.038 198 V N 0.226 120.017 119.914 -0.204 0.000 2.555 198 V HA 0.541 4.658 4.120 -0.006 0.000 0.302 198 V C 0.451 176.598 176.094 0.089 0.000 1.038 198 V CA -0.206 62.022 62.300 -0.120 0.000 0.887 198 V CB 1.629 33.273 31.823 -0.298 0.000 0.991 198 V HN 0.670 nan 8.190 nan 0.000 0.434 199 T N 2.485 117.111 114.554 0.120 0.000 2.900 199 T HA 0.725 5.071 4.350 -0.006 0.000 0.295 199 T C -0.503 174.303 174.700 0.177 0.000 1.044 199 T CA -0.152 62.066 62.100 0.197 0.000 0.995 199 T CB 1.705 70.708 68.868 0.225 0.000 1.072 199 T HN 1.046 nan 8.240 nan 0.000 0.473 200 T N 0.807 115.470 114.554 0.182 0.000 2.907 200 T HA 0.558 4.905 4.350 -0.006 0.000 0.292 200 T C -0.812 173.977 174.700 0.149 0.000 1.043 200 T CA -0.738 61.490 62.100 0.214 0.000 1.003 200 T CB 1.290 70.305 68.868 0.244 0.000 1.084 200 T HN 0.762 nan 8.240 nan 0.000 0.483 201 H N 1.270 120.432 119.070 0.154 0.000 2.502 201 H HA 0.615 5.167 4.556 -0.006 0.000 0.327 201 H C 0.179 175.606 175.328 0.166 0.000 1.099 201 H CA -0.079 56.054 56.048 0.143 0.000 1.323 201 H CB 1.008 31.074 29.762 0.507 0.000 1.450 201 H HN 1.008 nan 8.280 nan 0.000 0.502 202 T N 1.416 115.914 114.554 -0.093 0.000 2.916 202 T HA 0.371 4.718 4.350 -0.006 0.000 0.292 202 T C -0.437 174.214 174.700 -0.083 0.000 1.055 202 T CA -1.225 60.885 62.100 0.016 0.000 1.009 202 T CB 1.471 70.367 68.868 0.046 0.000 1.118 202 T HN 0.504 nan 8.240 nan 0.000 0.497 203 S N 1.416 117.114 115.700 -0.003 0.000 2.681 203 S HA 0.456 4.923 4.470 -0.006 0.000 0.313 203 S C 1.576 176.138 174.600 -0.062 0.000 1.137 203 S CA -0.372 57.803 58.200 -0.042 0.000 1.045 203 S CB -0.009 63.162 63.200 -0.048 0.000 1.208 203 S HN 0.902 nan 8.310 nan 0.000 0.523 204 A N 3.309 126.105 122.820 -0.040 0.000 1.933 204 A HA -0.116 4.200 4.320 -0.006 0.000 0.218 204 A C 2.324 179.819 177.584 -0.149 0.000 1.175 204 A CA 1.880 53.901 52.037 -0.026 0.000 0.628 204 A CB -0.831 18.210 19.000 0.069 0.000 0.814 204 A HN 0.804 nan 8.150 nan 0.000 0.444 205 S N -0.575 115.061 115.700 -0.107 0.000 2.442 205 S HA -0.186 4.281 4.470 -0.006 0.000 0.236 205 S C 1.550 176.046 174.600 -0.173 0.000 1.007 205 S CA 1.360 59.487 58.200 -0.122 0.000 0.965 205 S CB -0.400 62.756 63.200 -0.073 0.000 0.773 205 S HN 0.710 nan 8.310 nan 0.000 0.504 206 Q N 0.315 120.007 119.800 -0.180 0.000 2.319 206 Q HA 0.313 4.649 4.340 -0.006 0.000 0.202 206 Q C -0.253 175.586 176.000 -0.267 0.000 0.896 206 Q CA -0.286 55.409 55.803 -0.180 0.000 0.942 206 Q CB 0.112 28.778 28.738 -0.120 0.000 1.083 206 Q HN 0.495 nan 8.270 nan 0.000 0.510 207 R N 0.642 120.855 120.500 -0.479 0.000 3.531 207 R HA -0.187 4.149 4.340 -0.006 0.000 0.280 207 R C -0.323 175.801 176.300 -0.292 0.000 1.130 207 R CA 0.468 56.062 56.100 -0.843 0.000 0.757 207 R CB -1.588 28.264 30.300 -0.746 0.000 1.218 207 R HN 0.305 nan 8.270 nan 0.000 0.454 208 D N -0.123 120.199 120.400 -0.131 0.000 2.190 208 D HA -0.124 4.512 4.640 -0.006 0.000 0.200 208 D C 2.039 178.362 176.300 0.039 0.000 0.992 208 D CA 1.739 55.723 54.000 -0.027 0.000 0.854 208 D CB -0.332 40.469 40.800 0.001 0.000 0.936 208 D HN 0.614 nan 8.370 nan 0.000 0.462 209 G N 0.749 109.656 108.800 0.179 0.000 2.475 209 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.220 209 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.220 209 G C 1.488 176.386 174.900 -0.004 0.000 1.125 209 G CA 0.829 45.992 45.100 0.106 0.000 0.755 209 G HN 0.334 nan 8.290 nan 0.000 0.565 210 E N -0.375 119.885 120.200 0.100 0.000 2.051 210 E HA -0.168 4.179 4.350 -0.006 0.000 0.192 210 E C 2.447 179.020 176.600 -0.045 0.000 0.991 210 E CA 1.071 57.481 56.400 0.016 0.000 0.799 210 E CB -0.206 29.534 29.700 0.067 0.000 0.748 210 E HN 0.581 nan 8.360 nan 0.000 0.449 211 Q N 0.848 120.617 119.800 -0.050 0.000 2.084 211 Q HA -0.237 4.100 4.340 -0.006 0.000 0.202 211 Q C 2.174 178.078 176.000 -0.160 0.000 0.978 211 Q CA 1.402 57.155 55.803 -0.084 0.000 0.844 211 Q CB 0.091 28.785 28.738 -0.074 0.000 0.898 211 Q HN 0.327 nan 8.270 nan 0.000 0.426 212 Q N -0.064 119.619 119.800 -0.195 0.000 2.061 212 Q HA -0.209 4.128 4.340 -0.006 0.000 0.204 212 Q C 2.150 177.871 176.000 -0.464 0.000 0.984 212 Q CA 1.531 57.093 55.803 -0.402 0.000 0.846 212 Q CB -0.319 28.278 28.738 -0.236 0.000 0.902 212 Q HN 0.482 nan 8.270 nan 0.000 0.421 213 A N 1.375 124.072 122.820 -0.204 0.000 1.892 213 A HA -0.252 4.064 4.320 -0.006 0.000 0.218 213 A C 2.359 179.984 177.584 0.068 0.000 1.188 213 A CA 2.032 54.038 52.037 -0.052 0.000 0.631 213 A CB -1.065 17.742 19.000 -0.322 0.000 0.822 213 A HN 0.446 nan 8.150 nan 0.000 0.447 214 A N -0.183 122.624 122.820 -0.021 0.000 1.908 214 A HA -0.095 4.222 4.320 -0.006 0.000 0.218 214 A C 2.033 179.614 177.584 -0.005 0.000 1.181 214 A CA 1.742 53.784 52.037 0.008 0.000 0.627 214 A CB -0.539 18.451 19.000 -0.016 0.000 0.818 214 A HN 0.445 nan 8.150 nan 0.000 0.445 215 I N -1.037 119.466 120.570 -0.112 0.000 2.142 215 I HA -0.206 3.960 4.170 -0.006 0.000 0.240 215 I C 2.355 178.469 176.117 -0.006 0.000 1.078 215 I CA 1.380 62.603 61.300 -0.129 0.000 1.343 215 I CB -1.864 35.972 38.000 -0.274 0.000 1.046 215 I HN 0.272 nan 8.210 nan 0.000 0.405 216 F N 1.534 121.533 119.950 0.081 0.000 2.126 216 F HA -0.179 4.345 4.527 -0.004 0.000 0.299 216 F C 2.649 178.508 175.800 0.098 0.000 1.096 216 F CA 1.192 59.255 58.000 0.104 0.000 1.255 216 F CB -1.135 37.963 39.000 0.164 0.000 0.997 216 F HN 0.222 nan 8.300 nan 0.000 0.479 217 E N -0.228 120.150 120.200 0.297 0.000 2.150 217 E HA -0.153 4.193 4.350 -0.006 0.000 0.193 217 E C 2.309 178.985 176.600 0.126 0.000 0.985 217 E CA 1.294 57.810 56.400 0.194 0.000 0.814 217 E CB -0.260 29.549 29.700 0.182 0.000 0.752 217 E HN 0.397 nan 8.360 nan 0.000 0.466 218 S N 0.929 116.692 115.700 0.106 0.000 2.442 218 S HA -0.132 4.334 4.470 -0.006 0.000 0.236 218 S C 1.595 176.240 174.600 0.076 0.000 1.007 218 S CA 0.844 59.087 58.200 0.072 0.000 0.965 218 S CB 0.003 63.231 63.200 0.047 0.000 0.773 218 S HN 0.123 nan 8.310 nan 0.000 0.504 219 E N 0.714 120.978 120.200 0.106 0.000 2.479 219 E HA 0.215 4.561 4.350 -0.006 0.000 0.193 219 E C 1.304 177.956 176.600 0.086 0.000 1.049 219 E CA 0.522 56.981 56.400 0.099 0.000 0.870 219 E CB 0.064 29.844 29.700 0.134 0.000 0.944 219 E HN 0.726 nan 8.360 nan 0.000 0.492 220 G N 1.898 110.750 108.800 0.086 0.000 2.143 220 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.248 220 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.248 220 G C 0.036 174.968 174.900 0.052 0.000 0.991 220 G CA 0.350 45.487 45.100 0.061 0.000 0.689 220 G HN 0.239 nan 8.290 nan 0.000 0.522 221 L N 1.687 122.957 121.223 0.078 0.000 2.367 221 L HA 0.676 5.013 4.340 -0.006 0.000 0.275 221 L C 0.972 177.846 176.870 0.006 0.000 1.129 221 L CA 0.294 55.156 54.840 0.036 0.000 0.839 221 L CB 1.345 43.426 42.059 0.036 0.000 1.133 221 L HN 0.325 nan 8.230 nan 0.000 0.453 222 S N 5.938 121.611 115.700 -0.044 0.000 2.510 222 S HA 0.274 4.740 4.470 -0.006 0.000 0.279 222 S C -1.541 172.955 174.600 -0.174 0.000 1.284 222 S CA -0.963 57.184 58.200 -0.088 0.000 1.059 222 S CB 0.723 63.876 63.200 -0.077 0.000 0.901 222 S HN 0.631 nan 8.310 nan 0.000 0.491 223 P HA -0.131 nan 4.420 nan 0.000 0.218 223 P C 1.442 178.476 177.300 -0.444 0.000 1.146 223 P CA 1.304 63.930 63.100 -0.789 0.000 0.813 223 P CB -0.101 30.890 31.700 -1.182 0.000 0.778 224 S N -1.524 114.040 115.700 -0.227 0.000 2.507 224 S HA -0.052 4.415 4.470 -0.006 0.000 0.235 224 S C 1.673 176.288 174.600 0.025 0.000 0.988 224 S CA 0.564 58.716 58.200 -0.080 0.000 0.944 224 S CB -0.650 62.518 63.200 -0.054 0.000 0.762 224 S HN 0.043 nan 8.310 nan 0.000 0.526 225 R N 0.735 121.217 120.500 -0.030 0.000 2.317 225 R HA 0.363 4.699 4.340 -0.006 0.000 0.208 225 R C -0.465 175.877 176.300 0.070 0.000 0.914 225 R CA 0.093 56.178 56.100 -0.027 0.000 1.060 225 R CB 0.084 30.315 30.300 -0.115 0.000 1.015 225 R HN 0.355 nan 8.270 nan 0.000 0.498 226 V N 0.569 120.578 119.914 0.159 0.000 2.531 226 V HA 0.220 4.336 4.120 -0.006 0.000 0.301 226 V C -0.436 175.816 176.094 0.263 0.000 1.034 226 V CA -1.231 61.182 62.300 0.189 0.000 0.865 226 V CB 2.434 34.338 31.823 0.136 0.000 0.995 226 V HN 0.117 nan 8.190 nan 0.000 0.424 227 C N 6.997 126.423 119.300 0.209 0.000 2.281 227 C HA 0.670 5.126 4.460 -0.006 0.000 0.325 227 C C 0.078 175.108 174.990 0.066 0.000 1.282 227 C CA -0.570 58.434 59.018 -0.023 0.000 1.640 227 C CB -0.674 26.878 27.740 -0.314 0.000 2.288 227 C HN 0.788 nan 8.230 nan 0.000 0.507 228 I N 6.764 127.354 120.570 0.033 0.000 2.308 228 I HA 0.359 4.525 4.170 -0.006 0.000 0.293 228 I C 1.258 177.356 176.117 -0.031 0.000 1.078 228 I CA 0.687 61.996 61.300 0.015 0.000 1.292 228 I CB 0.544 38.506 38.000 -0.064 0.000 1.423 228 I HN 0.848 nan 8.210 nan 0.000 0.493 229 G N 3.312 112.084 108.800 -0.047 0.000 2.547 229 G HA2 0.272 4.229 3.960 -0.006 0.000 0.291 229 G HA3 0.272 4.229 3.960 -0.006 0.000 0.291 229 G C 0.187 174.965 174.900 -0.203 0.000 1.211 229 G CA -0.293 44.708 45.100 -0.166 0.000 0.950 229 G HN 0.780 nan 8.290 nan 0.000 0.504 230 H N -0.990 118.032 119.070 -0.080 0.000 2.776 230 H HA -0.153 4.399 4.556 -0.006 0.000 0.300 230 H C 1.842 177.147 175.328 -0.040 0.000 1.161 230 H CA 0.531 56.513 56.048 -0.110 0.000 1.147 230 H CB -1.815 27.825 29.762 -0.203 0.000 1.366 230 H HN 0.333 nan 8.280 nan 0.000 0.397 231 S N 0.100 115.844 115.700 0.074 0.000 2.489 231 S HA -0.081 4.385 4.470 -0.006 0.000 0.228 231 S C 1.709 176.356 174.600 0.079 0.000 0.995 231 S CA 0.824 59.071 58.200 0.077 0.000 0.934 231 S CB 0.118 63.313 63.200 -0.008 0.000 0.771 231 S HN 0.685 nan 8.310 nan 0.000 0.522 232 D N 0.790 121.231 120.400 0.069 0.000 2.363 232 D HA -0.055 4.581 4.640 -0.006 0.000 0.226 232 D C 0.427 176.769 176.300 0.069 0.000 1.020 232 D CA 0.355 54.398 54.000 0.071 0.000 0.892 232 D CB -0.277 40.569 40.800 0.076 0.000 0.900 232 D HN 0.125 nan 8.370 nan 0.000 0.531 233 D N 0.041 120.478 120.400 0.061 0.000 2.371 233 D HA -0.014 4.622 4.640 -0.006 0.000 0.221 233 D C 0.331 176.656 176.300 0.041 0.000 0.986 233 D CA 0.710 54.731 54.000 0.036 0.000 0.899 233 D CB 0.323 41.122 40.800 -0.001 0.000 0.902 233 D HN 0.209 nan 8.370 nan 0.000 0.530 234 T N -0.880 113.713 114.554 0.065 0.000 2.906 234 T HA 0.191 4.537 4.350 -0.006 0.000 0.295 234 T C -0.498 174.246 174.700 0.074 0.000 1.061 234 T CA -0.787 61.350 62.100 0.063 0.000 1.000 234 T CB 1.557 70.470 68.868 0.075 0.000 1.103 234 T HN -0.307 nan 8.240 nan 0.000 0.486 235 D N 1.796 122.231 120.400 0.059 0.000 2.342 235 D HA 0.103 4.740 4.640 -0.006 0.000 0.221 235 D C -0.132 176.209 176.300 0.068 0.000 1.101 235 D CA -0.047 53.988 54.000 0.059 0.000 0.837 235 D CB 0.333 41.160 40.800 0.044 0.000 0.938 235 D HN 0.513 nan 8.370 nan 0.000 0.508 236 D N 1.338 121.793 120.400 0.091 0.000 2.455 236 D HA 0.016 4.653 4.640 -0.006 0.000 0.234 236 D C 1.390 177.768 176.300 0.131 0.000 1.224 236 D CA -0.094 53.972 54.000 0.109 0.000 0.999 236 D CB 0.194 41.061 40.800 0.112 0.000 1.072 236 D HN 0.119 nan 8.370 nan 0.000 0.514 237 L N 1.943 123.214 121.223 0.080 0.000 2.362 237 L HA -0.110 4.227 4.340 -0.006 0.000 0.219 237 L C 2.307 179.206 176.870 0.048 0.000 1.134 237 L CA 0.299 55.172 54.840 0.055 0.000 0.807 237 L CB -0.120 41.969 42.059 0.051 0.000 0.927 237 L HN 0.250 nan 8.230 nan 0.000 0.447 238 S N -0.791 114.952 115.700 0.072 0.000 2.355 238 S HA -0.220 4.246 4.470 -0.006 0.000 0.222 238 S C 1.857 176.506 174.600 0.081 0.000 1.031 238 S CA 1.186 59.427 58.200 0.068 0.000 0.993 238 S CB -0.310 62.931 63.200 0.069 0.000 0.859 238 S HN 0.464 nan 8.310 nan 0.000 0.453 239 Y N 2.451 122.739 120.300 -0.020 0.000 2.097 239 Y HA -0.136 4.412 4.550 -0.004 0.000 0.282 239 Y C 1.834 177.702 175.900 -0.053 0.000 1.152 239 Y CA 1.422 59.501 58.100 -0.035 0.000 1.136 239 Y CB -0.649 37.791 38.460 -0.033 0.000 0.975 239 Y HN 0.160 nan 8.280 nan 0.000 0.498 240 L N -0.390 120.677 121.223 -0.260 0.000 2.056 240 L HA -0.172 4.164 4.340 -0.006 0.000 0.207 240 L C 2.591 179.272 176.870 -0.315 0.000 1.078 240 L CA 1.910 56.525 54.840 -0.375 0.000 0.749 240 L CB -1.246 40.699 42.059 -0.190 0.000 0.901 240 L HN 0.391 nan 8.230 nan 0.000 0.433 241 T N -3.004 111.426 114.554 -0.206 0.000 2.867 241 T HA -0.070 4.276 4.350 -0.006 0.000 0.268 241 T C 1.960 176.518 174.700 -0.237 0.000 1.057 241 T CA 0.885 62.825 62.100 -0.266 0.000 1.136 241 T CB -0.783 68.071 68.868 -0.023 0.000 0.874 241 T HN 0.367 nan 8.240 nan 0.000 0.466 242 G N 2.040 110.760 108.800 -0.134 0.000 2.476 242 G HA2 -0.119 3.837 3.960 -0.006 0.000 0.218 242 G HA3 -0.119 3.837 3.960 -0.006 0.000 0.218 242 G C 1.511 176.350 174.900 -0.101 0.000 1.164 242 G CA 0.995 46.049 45.100 -0.078 0.000 0.768 242 G HN 0.529 nan 8.290 nan 0.000 0.560 243 L N 0.647 121.753 121.223 -0.194 0.000 2.017 243 L HA -0.060 4.277 4.340 -0.006 0.000 0.208 243 L C 3.453 180.291 176.870 -0.054 0.000 1.073 243 L CA 1.128 55.885 54.840 -0.139 0.000 0.745 243 L CB -0.542 41.325 42.059 -0.319 0.000 0.894 243 L HN 0.307 nan 8.230 nan 0.000 0.432 244 A N 0.116 122.765 122.820 -0.284 0.000 1.908 244 A HA -0.194 4.123 4.320 -0.006 0.000 0.218 244 A C 2.537 179.941 177.584 -0.300 0.000 1.181 244 A CA 1.782 53.562 52.037 -0.429 0.000 0.627 244 A CB -0.762 17.639 19.000 -0.998 0.000 0.818 244 A HN 0.416 nan 8.150 nan 0.000 0.445 245 A N -0.208 122.462 122.820 -0.250 0.000 1.978 245 A HA -0.180 4.136 4.320 -0.006 0.000 0.220 245 A C 2.159 179.785 177.584 0.070 0.000 1.170 245 A CA 1.629 53.704 52.037 0.062 0.000 0.636 245 A CB -0.407 18.649 19.000 0.093 0.000 0.810 245 A HN 0.559 nan 8.150 nan 0.000 0.448 246 R N -1.716 118.822 120.500 0.064 0.000 2.299 246 R HA 0.209 4.546 4.340 -0.006 0.000 0.197 246 R C 1.307 177.587 176.300 -0.034 0.000 0.971 246 R CA 0.596 56.745 56.100 0.082 0.000 1.030 246 R CB -0.034 30.397 30.300 0.218 0.000 0.932 246 R HN 0.707 nan 8.270 nan 0.000 0.477 247 G N -0.681 108.094 108.800 -0.041 0.000 2.179 247 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.220 247 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.220 247 G C -0.228 174.545 174.900 -0.212 0.000 0.990 247 G CA -0.561 44.465 45.100 -0.124 0.000 0.646 247 G HN 0.217 nan 8.290 nan 0.000 0.517 248 Y N 0.845 121.117 120.300 -0.046 0.000 2.578 248 Y HA 0.428 4.975 4.550 -0.005 0.000 0.339 248 Y C 1.308 177.148 175.900 -0.100 0.000 1.231 248 Y CA -0.482 57.584 58.100 -0.057 0.000 1.461 248 Y CB 0.468 38.891 38.460 -0.062 0.000 1.323 248 Y HN 0.011 nan 8.280 nan 0.000 0.590 249 L N 3.725 124.963 121.223 0.024 0.000 2.380 249 L HA 0.199 4.536 4.340 -0.006 0.000 0.273 249 L C -0.279 176.531 176.870 -0.100 0.000 1.138 249 L CA -0.435 54.338 54.840 -0.112 0.000 0.832 249 L CB 0.727 42.585 42.059 -0.336 0.000 1.124 249 L HN 0.353 nan 8.230 nan 0.000 0.454 250 V N 2.343 122.183 119.914 -0.124 0.000 2.328 250 V HA 0.423 4.539 4.120 -0.006 0.000 0.278 250 V C 0.778 176.804 176.094 -0.113 0.000 1.021 250 V CA -0.742 61.486 62.300 -0.120 0.000 0.838 250 V CB 1.354 33.095 31.823 -0.136 0.000 0.999 250 V HN 0.926 nan 8.190 nan 0.000 0.447 251 G N 5.618 114.359 108.800 -0.098 0.000 2.391 251 G HA2 0.494 4.451 3.960 -0.006 0.000 0.305 251 G HA3 0.494 4.451 3.960 -0.006 0.000 0.305 251 G C -0.273 174.610 174.900 -0.028 0.000 1.072 251 G CA -0.396 44.660 45.100 -0.074 0.000 1.016 251 G HN 0.687 nan 8.290 nan 0.000 0.418 252 L N 3.380 124.594 121.223 -0.016 0.000 2.397 252 L HA 0.270 4.607 4.340 -0.006 0.000 0.263 252 L C 0.083 176.973 176.870 0.034 0.000 1.136 252 L CA -0.566 54.286 54.840 0.020 0.000 1.019 252 L CB 0.728 42.801 42.059 0.023 0.000 1.352 252 L HN 0.672 nan 8.230 nan 0.000 0.420 253 D N -0.507 119.925 120.400 0.053 0.000 2.513 253 D HA 0.044 4.681 4.640 -0.006 0.000 0.222 253 D C 0.877 177.241 176.300 0.106 0.000 1.210 253 D CA -0.302 53.734 54.000 0.060 0.000 0.825 253 D CB 0.405 41.214 40.800 0.015 0.000 1.037 253 D HN 0.206 nan 8.370 nan 0.000 0.506 254 R N 0.362 120.941 120.500 0.132 0.000 2.748 254 R HA 0.314 4.650 4.340 -0.006 0.000 0.395 254 R C 1.143 177.624 176.300 0.302 0.000 1.128 254 R CA -0.386 55.858 56.100 0.241 0.000 1.042 254 R CB 0.278 30.604 30.300 0.043 0.000 1.392 254 R HN 0.007 nan 8.270 nan 0.000 0.582 255 M N 1.606 121.326 119.600 0.200 0.000 2.103 255 M HA -0.142 4.334 4.480 -0.006 0.000 0.255 255 M C -0.720 175.671 176.300 0.151 0.000 1.074 255 M CA 2.158 57.579 55.300 0.202 0.000 1.090 255 M CB -1.283 31.425 32.600 0.179 0.000 1.325 255 M HN 0.038 nan 8.290 nan 0.000 0.403 256 P HA -0.044 nan 4.420 nan 0.000 0.249 256 P C -0.397 176.668 177.300 -0.391 0.000 1.229 256 P CA 0.410 63.107 63.100 -0.673 0.000 0.788 256 P CB -0.430 30.537 31.700 -1.222 0.000 1.072 257 Y N 0.858 121.110 120.300 -0.079 0.000 2.531 257 Y HA 0.334 4.881 4.550 -0.005 0.000 0.347 257 Y C 1.042 176.937 175.900 -0.009 0.000 1.024 257 Y CA 0.659 58.706 58.100 -0.089 0.000 1.306 257 Y CB 0.536 39.005 38.460 0.015 0.000 1.149 257 Y HN -0.099 nan 8.280 nan 0.000 0.527 258 S N 2.085 117.820 115.700 0.058 0.000 2.543 258 S HA 0.661 5.128 4.470 -0.006 0.000 0.273 258 S C -0.253 174.495 174.600 0.246 0.000 1.152 258 S CA -0.217 58.086 58.200 0.172 0.000 0.910 258 S CB 0.932 64.208 63.200 0.126 0.000 1.105 258 S HN 0.671 nan 8.310 nan 0.000 0.465 259 A N 4.595 127.616 122.820 0.334 0.000 2.423 259 A HA 0.451 4.767 4.320 -0.006 0.000 0.246 259 A C 0.470 178.167 177.584 0.189 0.000 1.278 259 A CA -0.317 51.924 52.037 0.341 0.000 0.903 259 A CB -0.508 18.679 19.000 0.312 0.000 0.997 259 A HN 0.810 nan 8.150 nan 0.000 0.510 260 I N 0.575 121.232 120.570 0.146 0.000 2.828 260 I HA 0.129 4.296 4.170 -0.006 0.000 0.292 260 I C 1.556 177.731 176.117 0.096 0.000 1.206 260 I CA 1.652 63.012 61.300 0.100 0.000 1.420 260 I CB 0.173 38.219 38.000 0.077 0.000 1.368 260 I HN 0.504 nan 8.210 nan 0.000 0.556 261 G N 5.207 114.054 108.800 0.080 0.000 2.195 261 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.246 261 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.246 261 G C 0.201 175.147 174.900 0.078 0.000 0.984 261 G CA -0.353 44.790 45.100 0.072 0.000 0.633 261 G HN 0.470 nan 8.290 nan 0.000 0.525 262 L N 0.586 121.867 121.223 0.096 0.000 3.202 262 L HA 0.481 4.818 4.340 -0.006 0.000 0.278 262 L C 1.536 178.451 176.870 0.074 0.000 1.268 262 L CA 0.196 55.094 54.840 0.096 0.000 1.034 262 L CB 0.951 43.099 42.059 0.148 0.000 1.407 262 L HN 0.148 nan 8.230 nan 0.000 0.581 263 E N -0.154 120.083 120.200 0.061 0.000 2.267 263 E HA -0.113 4.233 4.350 -0.006 0.000 0.197 263 E C 2.130 178.747 176.600 0.029 0.000 0.998 263 E CA 1.135 57.562 56.400 0.045 0.000 0.830 263 E CB -0.118 29.607 29.700 0.040 0.000 0.751 263 E HN 0.449 nan 8.360 nan 0.000 0.491 264 G N 0.434 109.250 108.800 0.027 0.000 2.679 264 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.212 264 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.212 264 G C 0.652 175.556 174.900 0.007 0.000 1.137 264 G CA -0.098 45.011 45.100 0.015 0.000 0.787 264 G HN 0.087 nan 8.290 nan 0.000 0.534 265 N N 0.787 119.493 118.700 0.009 0.000 2.558 265 N HA 0.432 5.168 4.740 -0.006 0.000 0.233 265 N C 1.310 176.803 175.510 -0.028 0.000 1.038 265 N CA 0.129 53.173 53.050 -0.010 0.000 0.934 265 N CB 1.263 39.752 38.487 0.002 0.000 1.175 265 N HN -0.018 nan 8.380 nan 0.000 0.512 266 A N 2.804 125.604 122.820 -0.034 0.000 1.908 266 A HA -0.183 4.133 4.320 -0.006 0.000 0.218 266 A C 2.129 179.685 177.584 -0.046 0.000 1.181 266 A CA 2.181 54.197 52.037 -0.034 0.000 0.627 266 A CB -0.682 18.297 19.000 -0.034 0.000 0.818 266 A HN 0.741 nan 8.150 nan 0.000 0.445 267 S N 0.037 115.690 115.700 -0.077 0.000 2.383 267 S HA 0.098 4.565 4.470 -0.006 0.000 0.227 267 S C 2.114 176.670 174.600 -0.074 0.000 1.026 267 S CA 1.229 59.387 58.200 -0.071 0.000 0.981 267 S CB -0.674 62.384 63.200 -0.236 0.000 0.818 267 S HN 0.875 nan 8.310 nan 0.000 0.472 268 A N 2.081 124.776 122.820 -0.208 0.000 1.898 268 A HA 0.173 4.490 4.320 -0.006 0.000 0.216 268 A C 2.308 179.648 177.584 -0.407 0.000 1.181 268 A CA 1.227 52.931 52.037 -0.556 0.000 0.620 268 A CB -0.939 17.888 19.000 -0.288 0.000 0.819 268 A HN 0.508 nan 8.150 nan 0.000 0.442 269 L N -0.731 120.420 121.223 -0.119 0.000 2.013 269 L HA -0.276 4.060 4.340 -0.006 0.000 0.212 269 L C 3.075 179.935 176.870 -0.016 0.000 1.073 269 L CA 1.471 56.301 54.840 -0.017 0.000 0.753 269 L CB -0.463 41.600 42.059 0.006 0.000 0.890 269 L HN 0.479 nan 8.230 nan 0.000 0.432 270 A N -0.783 122.020 122.820 -0.028 0.000 1.933 270 A HA -0.220 4.097 4.320 -0.006 0.000 0.218 270 A C 2.072 179.641 177.584 -0.025 0.000 1.175 270 A CA 1.681 53.719 52.037 0.001 0.000 0.628 270 A CB -0.481 18.547 19.000 0.047 0.000 0.814 270 A HN 0.390 nan 8.150 nan 0.000 0.444 271 L N -2.105 119.056 121.223 -0.103 0.000 2.168 271 L HA 0.171 4.507 4.340 -0.006 0.000 0.203 271 L C 1.861 178.795 176.870 0.105 0.000 1.078 271 L CA 1.625 56.382 54.840 -0.139 0.000 0.780 271 L CB -0.414 41.428 42.059 -0.361 0.000 0.939 271 L HN 0.298 nan 8.230 nan 0.000 0.451 272 F N 0.421 120.435 119.950 0.107 0.000 2.416 272 F HA 0.480 5.004 4.527 -0.005 0.000 0.296 272 F C 1.719 177.592 175.800 0.123 0.000 1.099 272 F CA 0.124 58.241 58.000 0.195 0.000 1.427 272 F CB -1.458 37.691 39.000 0.247 0.000 1.079 272 F HN 0.167 nan 8.300 nan 0.000 0.536 273 G N 0.260 109.205 108.800 0.241 0.000 2.782 273 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.228 273 G HA3 -0.187 3.770 3.960 -0.006 0.000 0.228 273 G C 0.463 175.457 174.900 0.156 0.000 1.372 273 G CA -0.014 45.176 45.100 0.151 0.000 0.862 273 G HN 0.445 nan 8.290 nan 0.000 0.547 274 T N -2.287 112.330 114.554 0.105 0.000 3.182 274 T HA 0.500 4.846 4.350 -0.006 0.000 0.277 274 T C 0.737 175.480 174.700 0.072 0.000 1.013 274 T CA 0.155 62.308 62.100 0.089 0.000 0.900 274 T CB 0.253 69.157 68.868 0.061 0.000 1.098 274 T HN 0.666 nan 8.240 nan 0.000 0.543 275 R N 2.153 122.700 120.500 0.078 0.000 2.407 275 R HA 0.587 4.924 4.340 -0.006 0.000 0.303 275 R C 0.360 176.696 176.300 0.060 0.000 0.981 275 R CA -0.433 55.701 56.100 0.055 0.000 0.905 275 R CB 1.292 31.625 30.300 0.054 0.000 1.099 275 R HN 0.439 nan 8.270 nan 0.000 0.459 276 S N 2.600 118.305 115.700 0.009 0.000 2.600 276 S HA 0.017 4.483 4.470 -0.006 0.000 0.265 276 S C 1.397 175.998 174.600 0.001 0.000 1.325 276 S CA -0.851 57.332 58.200 -0.028 0.000 1.002 276 S CB 0.457 63.559 63.200 -0.163 0.000 0.921 276 S HN 0.916 nan 8.310 nan 0.000 0.554 277 W N 1.197 122.490 121.300 -0.010 0.000 2.374 277 W HA -0.167 4.490 4.660 -0.006 0.000 0.288 277 W C 1.152 177.603 176.519 -0.113 0.000 1.218 277 W CA 1.100 58.446 57.345 0.001 0.000 1.245 277 W CB -1.168 28.370 29.460 0.129 0.000 1.126 277 W HN 0.664 nan 8.180 nan 0.000 0.545 278 Q N 1.243 120.462 119.800 -0.967 0.000 2.084 278 Q HA -0.133 4.204 4.340 -0.006 0.000 0.202 278 Q C 2.379 178.136 176.000 -0.405 0.000 0.978 278 Q CA 3.395 58.517 55.803 -1.135 0.000 0.844 278 Q CB -0.980 27.059 28.738 -1.164 0.000 0.898 278 Q HN 0.151 nan 8.270 nan 0.000 0.426 279 T N 0.508 114.931 114.554 -0.219 0.000 2.684 279 T HA -0.183 4.163 4.350 -0.006 0.000 0.267 279 T C 1.679 176.385 174.700 0.008 0.000 1.036 279 T CA 1.541 63.606 62.100 -0.058 0.000 1.148 279 T CB -0.178 68.671 68.868 -0.032 0.000 0.863 279 T HN 0.253 nan 8.240 nan 0.000 0.436 280 R N 0.965 121.486 120.500 0.036 0.000 2.073 280 R HA 0.011 4.348 4.340 -0.006 0.000 0.234 280 R C 2.838 179.200 176.300 0.104 0.000 1.134 280 R CA 1.371 57.526 56.100 0.090 0.000 0.952 280 R CB -0.530 29.855 30.300 0.142 0.000 0.850 280 R HN 0.365 nan 8.270 nan 0.000 0.433 281 A N 1.256 124.139 122.820 0.105 0.000 1.972 281 A HA -0.108 4.208 4.320 -0.006 0.000 0.219 281 A C 2.169 179.894 177.584 0.233 0.000 1.169 281 A CA 1.054 53.190 52.037 0.164 0.000 0.635 281 A CB -0.532 18.538 19.000 0.116 0.000 0.810 281 A HN 0.197 nan 8.150 nan 0.000 0.446 282 L N -0.615 120.735 121.223 0.213 0.000 2.187 282 L HA -0.212 4.125 4.340 -0.006 0.000 0.213 282 L C 2.390 179.340 176.870 0.133 0.000 1.100 282 L CA 0.967 55.934 54.840 0.211 0.000 0.765 282 L CB -0.502 41.650 42.059 0.155 0.000 0.904 282 L HN 0.418 nan 8.230 nan 0.000 0.437 283 L N -0.664 120.623 121.223 0.107 0.000 2.141 283 L HA -0.211 4.125 4.340 -0.006 0.000 0.209 283 L C 2.416 179.333 176.870 0.078 0.000 1.094 283 L CA 1.082 55.970 54.840 0.081 0.000 0.763 283 L CB -0.383 41.716 42.059 0.067 0.000 0.908 283 L HN 0.226 nan 8.230 nan 0.000 0.437 284 I N 0.067 120.692 120.570 0.092 0.000 2.127 284 I HA -0.345 3.821 4.170 -0.006 0.000 0.241 284 I C 2.721 178.883 176.117 0.076 0.000 1.075 284 I CA 1.548 62.895 61.300 0.079 0.000 1.334 284 I CB -0.411 37.643 38.000 0.091 0.000 1.040 284 I HN 0.230 nan 8.210 nan 0.000 0.405 285 K N 1.317 121.772 120.400 0.092 0.000 2.057 285 K HA -0.203 4.114 4.320 -0.006 0.000 0.207 285 K C 2.232 178.865 176.600 0.054 0.000 1.049 285 K CA 1.507 57.831 56.287 0.063 0.000 0.931 285 K CB -0.134 32.399 32.500 0.055 0.000 0.714 285 K HN 0.315 nan 8.250 nan 0.000 0.440 286 A N 1.355 124.214 122.820 0.065 0.000 1.883 286 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 286 A C 2.117 179.749 177.584 0.080 0.000 1.186 286 A CA 1.435 53.509 52.037 0.063 0.000 0.624 286 A CB -0.613 18.426 19.000 0.064 0.000 0.822 286 A HN 0.329 nan 8.150 nan 0.000 0.444 287 L N -0.822 120.456 121.223 0.091 0.000 2.093 287 L HA -0.128 4.209 4.340 -0.006 0.000 0.208 287 L C 2.480 179.431 176.870 0.134 0.000 1.085 287 L CA 0.994 55.921 54.840 0.144 0.000 0.755 287 L CB -0.494 41.630 42.059 0.108 0.000 0.904 287 L HN 0.368 nan 8.230 nan 0.000 0.435 288 I N 0.089 120.703 120.570 0.073 0.000 2.163 288 I HA -0.320 3.847 4.170 -0.006 0.000 0.243 288 I C 1.958 178.079 176.117 0.007 0.000 1.085 288 I CA 1.335 62.656 61.300 0.035 0.000 1.347 288 I CB -0.368 37.645 38.000 0.021 0.000 1.044 288 I HN 0.256 nan 8.210 nan 0.000 0.408 289 D N 0.604 121.013 120.400 0.015 0.000 2.263 289 D HA -0.122 4.515 4.640 -0.006 0.000 0.208 289 D C 1.890 178.178 176.300 -0.020 0.000 0.971 289 D CA 1.009 55.007 54.000 -0.003 0.000 0.867 289 D CB -0.146 40.658 40.800 0.007 0.000 0.929 289 D HN 0.318 nan 8.370 nan 0.000 0.492 290 R N -0.911 119.585 120.500 -0.007 0.000 2.427 290 R HA 0.292 4.628 4.340 -0.006 0.000 0.262 290 R C 1.039 177.152 176.300 -0.311 0.000 0.943 290 R CA 0.398 56.465 56.100 -0.055 0.000 1.081 290 R CB 0.753 31.112 30.300 0.099 0.000 1.166 290 R HN 0.097 nan 8.270 nan 0.000 0.534 291 G N 0.076 108.717 108.800 -0.266 0.000 2.157 291 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.239 291 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.239 291 G C -0.029 174.636 174.900 -0.393 0.000 0.982 291 G CA -0.340 44.543 45.100 -0.361 0.000 0.650 291 G HN 0.354 nan 8.290 nan 0.000 0.527 292 Y N 1.180 121.472 120.300 -0.014 0.000 2.683 292 Y HA 0.252 4.799 4.550 -0.005 0.000 0.297 292 Y C 2.189 178.074 175.900 -0.024 0.000 1.147 292 Y CA 0.112 58.201 58.100 -0.018 0.000 1.274 292 Y CB 0.096 38.545 38.460 -0.018 0.000 1.143 292 Y HN 0.513 nan 8.280 nan 0.000 0.527 293 K N -1.027 119.413 120.400 0.068 0.000 2.152 293 K HA -0.192 4.124 4.320 -0.006 0.000 0.206 293 K C 0.366 176.980 176.600 0.024 0.000 1.048 293 K CA 2.093 58.400 56.287 0.034 0.000 0.933 293 K CB -0.040 32.461 32.500 0.003 0.000 0.721 293 K HN 0.107 nan 8.250 nan 0.000 0.447 294 D N 0.365 120.785 120.400 0.033 0.000 2.349 294 D HA -0.003 4.634 4.640 -0.006 0.000 0.224 294 D C 0.997 177.305 176.300 0.013 0.000 1.029 294 D CA 0.399 54.409 54.000 0.016 0.000 0.879 294 D CB 0.277 41.088 40.800 0.017 0.000 0.906 294 D HN 0.155 nan 8.370 nan 0.000 0.528 295 R N 0.109 120.630 120.500 0.035 0.000 2.468 295 R HA 0.324 4.660 4.340 -0.006 0.000 0.280 295 R C 0.129 176.398 176.300 -0.052 0.000 0.963 295 R CA -0.218 55.880 56.100 -0.003 0.000 1.083 295 R CB 0.800 31.114 30.300 0.023 0.000 1.200 295 R HN 0.185 nan 8.270 nan 0.000 0.541 296 I N 1.532 122.072 120.570 -0.050 0.000 2.404 296 I HA 0.356 4.522 4.170 -0.006 0.000 0.293 296 I C -0.356 175.697 176.117 -0.106 0.000 0.992 296 I CA -0.702 60.558 61.300 -0.066 0.000 1.149 296 I CB 1.779 39.762 38.000 -0.027 0.000 1.315 296 I HN -0.267 nan 8.210 nan 0.000 0.446 297 L N 6.626 127.771 121.223 -0.129 0.000 2.362 297 L HA 0.638 4.975 4.340 -0.006 0.000 0.275 297 L C -0.838 175.984 176.870 -0.080 0.000 0.998 297 L CA -0.908 53.849 54.840 -0.137 0.000 0.820 297 L CB 2.240 44.163 42.059 -0.226 0.000 1.270 297 L HN 0.251 nan 8.230 nan 0.000 0.415 298 V N 1.793 121.667 119.914 -0.067 0.000 2.555 298 V HA 0.731 4.848 4.120 -0.006 0.000 0.302 298 V C -0.161 175.923 176.094 -0.017 0.000 1.038 298 V CA -0.183 62.094 62.300 -0.039 0.000 0.887 298 V CB 1.845 33.639 31.823 -0.049 0.000 0.991 298 V HN 0.867 nan 8.190 nan 0.000 0.434 299 S N 0.905 116.597 115.700 -0.012 0.000 2.724 299 S HA 0.521 4.987 4.470 -0.006 0.000 0.278 299 S C -0.206 174.368 174.600 -0.044 0.000 1.190 299 S CA -0.381 57.828 58.200 0.015 0.000 0.860 299 S CB 1.353 64.651 63.200 0.162 0.000 1.206 299 S HN 0.889 nan 8.310 nan 0.000 0.507 300 H N 0.413 119.607 119.070 0.206 0.000 2.788 300 H HA 0.371 4.923 4.556 -0.006 0.000 0.262 300 H C -0.041 175.525 175.328 0.397 0.000 0.968 300 H CA 0.517 56.714 56.048 0.250 0.000 1.218 300 H CB 0.204 30.076 29.762 0.183 0.000 1.443 300 H HN 0.589 nan 8.280 nan 0.000 0.478 301 D N -0.385 120.307 120.400 0.488 0.000 2.772 301 D HA -0.217 4.420 4.640 -0.006 0.000 0.233 301 D C -0.395 176.228 176.300 0.539 0.000 1.143 301 D CA 0.289 54.585 54.000 0.493 0.000 0.700 301 D CB -0.987 39.961 40.800 0.247 0.000 1.076 301 D HN 0.488 nan 8.370 nan 0.000 0.430 302 W N -0.501 120.899 121.300 0.167 0.000 2.089 302 W HA 0.489 5.145 4.660 -0.006 0.000 0.362 302 W C 0.108 176.509 176.519 -0.197 0.000 1.362 302 W CA -0.470 56.827 57.345 -0.080 0.000 1.460 302 W CB 0.536 29.814 29.460 -0.303 0.000 1.204 302 W HN 0.066 nan 8.180 nan 0.000 0.657 303 L N -0.366 120.383 121.223 -0.790 0.000 2.720 303 L HA 0.429 4.766 4.340 -0.006 0.000 0.261 303 L C -0.691 175.679 176.870 -0.833 0.000 1.046 303 L CA -0.745 53.679 54.840 -0.694 0.000 0.886 303 L CB 0.542 42.306 42.059 -0.492 0.000 1.493 303 L HN 0.308 nan 8.230 nan 0.000 0.407 304 F N -0.473 119.446 119.950 -0.052 0.000 2.720 304 F HA 0.719 5.243 4.527 -0.005 0.000 0.301 304 F C 1.153 176.974 175.800 0.034 0.000 1.103 304 F CA -0.059 57.948 58.000 0.012 0.000 1.291 304 F CB 0.938 39.961 39.000 0.039 0.000 1.086 304 F HN 0.722 nan 8.300 nan 0.000 0.592 305 G N -0.553 108.330 108.800 0.137 0.000 2.696 305 G HA2 0.522 4.479 3.960 -0.006 0.000 0.295 305 G HA3 0.522 4.479 3.960 -0.006 0.000 0.295 305 G C -2.143 172.958 174.900 0.335 0.000 1.398 305 G CA -0.417 44.842 45.100 0.266 0.000 0.920 305 G HN -0.173 nan 8.290 nan 0.000 0.492 306 F N 2.138 122.308 119.950 0.366 0.000 3.287 306 F HA 0.391 4.914 4.527 -0.006 0.000 0.379 306 F C 0.704 176.649 175.800 0.242 0.000 1.268 306 F CA -1.515 56.598 58.000 0.188 0.000 1.220 306 F CB 1.530 40.570 39.000 0.067 0.000 1.687 306 F HN 0.503 nan 8.300 nan 0.000 0.648 307 S N 0.535 116.461 115.700 0.377 0.000 2.512 307 S HA 0.023 4.489 4.470 -0.006 0.000 0.216 307 S C 1.253 175.631 174.600 -0.370 0.000 1.006 307 S CA 0.605 58.632 58.200 -0.287 0.000 0.915 307 S CB -0.128 62.472 63.200 -0.999 0.000 0.824 307 S HN 0.462 nan 8.310 nan 0.000 0.497 308 S N -0.100 115.583 115.700 -0.028 0.000 2.710 308 S HA 0.337 4.803 4.470 -0.006 0.000 0.224 308 S C -0.103 174.570 174.600 0.123 0.000 0.948 308 S CA -0.477 57.743 58.200 0.034 0.000 0.949 308 S CB -0.597 62.719 63.200 0.194 0.000 0.778 308 S HN 0.601 nan 8.310 nan 0.000 0.498 309 Y N 0.789 120.887 120.300 -0.336 0.000 3.168 309 Y HA 0.566 5.112 4.550 -0.007 0.000 0.291 309 Y C -0.279 175.437 175.900 -0.308 0.000 1.801 309 Y CA -1.627 56.243 58.100 -0.383 0.000 1.060 309 Y CB 0.731 38.759 38.460 -0.719 0.000 1.539 309 Y HN 0.095 nan 8.280 nan 0.000 0.500 310 V N 0.537 120.020 119.914 -0.719 0.000 2.963 310 V HA 0.329 4.446 4.120 -0.006 0.000 0.306 310 V C 0.028 175.982 176.094 -0.232 0.000 1.077 310 V CA -0.511 61.510 62.300 -0.465 0.000 1.124 310 V CB 0.063 31.565 31.823 -0.534 0.000 0.987 310 V HN 0.710 nan 8.190 nan 0.000 0.487 311 T N 4.362 118.838 114.554 -0.130 0.000 2.940 311 T HA 0.158 4.504 4.350 -0.006 0.000 0.309 311 T C 0.918 175.549 174.700 -0.114 0.000 1.056 311 T CA 0.805 62.858 62.100 -0.079 0.000 1.137 311 T CB -0.151 68.670 68.868 -0.078 0.000 0.976 311 T HN 1.044 nan 8.240 nan 0.000 0.547 312 N N -0.158 118.469 118.700 -0.121 0.000 2.863 312 N HA -0.179 4.557 4.740 -0.006 0.000 0.245 312 N C 0.812 176.309 175.510 -0.022 0.000 1.001 312 N CA 0.611 53.616 53.050 -0.075 0.000 0.901 312 N CB -1.354 37.092 38.487 -0.069 0.000 1.124 312 N HN 0.600 nan 8.380 nan 0.000 0.582 313 I N 0.578 121.126 120.570 -0.036 0.000 2.335 313 I HA -0.154 4.013 4.170 -0.006 0.000 0.251 313 I C 2.317 178.515 176.117 0.135 0.000 1.129 313 I CA 1.548 62.868 61.300 0.034 0.000 1.402 313 I CB -0.104 37.867 38.000 -0.047 0.000 1.069 313 I HN 0.284 nan 8.210 nan 0.000 0.424 314 M N 0.294 119.966 119.600 0.119 0.000 2.159 314 M HA -0.208 4.269 4.480 -0.006 0.000 0.263 314 M C 1.661 178.029 176.300 0.112 0.000 1.063 314 M CA 1.798 57.181 55.300 0.138 0.000 1.110 314 M CB -0.581 32.115 32.600 0.160 0.000 1.374 314 M HN 0.218 nan 8.290 nan 0.000 0.411 315 D N -0.752 119.701 120.400 0.088 0.000 2.117 315 D HA -0.127 4.509 4.640 -0.006 0.000 0.198 315 D C 2.137 178.501 176.300 0.108 0.000 0.982 315 D CA 1.529 55.577 54.000 0.081 0.000 0.828 315 D CB -0.531 40.295 40.800 0.044 0.000 0.967 315 D HN 0.266 nan 8.370 nan 0.000 0.464 316 V N 1.173 121.167 119.914 0.132 0.000 2.255 316 V HA -0.283 3.834 4.120 -0.006 0.000 0.247 316 V C 2.574 178.799 176.094 0.218 0.000 1.051 316 V CA 1.559 63.973 62.300 0.189 0.000 1.018 316 V CB -0.487 31.480 31.823 0.240 0.000 0.641 316 V HN 0.199 nan 8.190 nan 0.000 0.445 317 M N -0.314 119.418 119.600 0.220 0.000 2.108 317 M HA -0.200 4.276 4.480 -0.006 0.000 0.261 317 M C 1.979 178.430 176.300 0.252 0.000 1.066 317 M CA 1.885 57.252 55.300 0.113 0.000 1.107 317 M CB -0.679 31.821 32.600 -0.166 0.000 1.356 317 M HN 0.315 nan 8.290 nan 0.000 0.406 318 D N -0.108 120.427 120.400 0.225 0.000 2.218 318 D HA -0.098 4.539 4.640 -0.006 0.000 0.204 318 D C 2.068 178.451 176.300 0.137 0.000 0.976 318 D CA 1.030 55.172 54.000 0.237 0.000 0.853 318 D CB -0.204 40.706 40.800 0.184 0.000 0.939 318 D HN 0.347 nan 8.370 nan 0.000 0.481 319 R N -0.040 120.527 120.500 0.111 0.000 2.073 319 R HA 0.065 4.402 4.340 -0.006 0.000 0.229 319 R C 2.482 178.809 176.300 0.045 0.000 1.120 319 R CA 0.468 56.611 56.100 0.072 0.000 0.967 319 R CB -0.138 30.208 30.300 0.078 0.000 0.862 319 R HN 0.207 nan 8.270 nan 0.000 0.436 320 I N 0.650 121.245 120.570 0.041 0.000 2.286 320 I HA -0.221 3.946 4.170 -0.006 0.000 0.248 320 I C 0.662 176.697 176.117 -0.137 0.000 1.115 320 I CA 1.000 62.278 61.300 -0.037 0.000 1.392 320 I CB -0.034 37.903 38.000 -0.104 0.000 1.065 320 I HN 0.100 nan 8.210 nan 0.000 0.418 321 N N -0.111 118.502 118.700 -0.146 0.000 2.725 321 N HA 0.188 4.924 4.740 -0.006 0.000 0.248 321 N C -2.102 173.266 175.510 -0.237 0.000 1.402 321 N CA -1.661 51.163 53.050 -0.378 0.000 0.766 321 N CB 0.763 38.677 38.487 -0.954 0.000 1.223 321 N HN -0.199 nan 8.380 nan 0.000 0.515 322 P HA -0.043 nan 4.420 nan 0.000 0.219 322 P C 0.465 177.727 177.300 -0.063 0.000 1.146 322 P CA 0.935 64.013 63.100 -0.038 0.000 0.808 322 P CB 0.382 32.067 31.700 -0.025 0.000 0.779 323 D N -1.055 119.297 120.400 -0.080 0.000 2.350 323 D HA -0.022 4.615 4.640 -0.006 0.000 0.216 323 D C 1.725 177.968 176.300 -0.094 0.000 0.968 323 D CA 1.304 55.325 54.000 0.034 0.000 0.894 323 D CB -0.426 40.426 40.800 0.087 0.000 0.909 323 D HN 0.086 nan 8.370 nan 0.000 0.520 324 G N 1.543 110.059 108.800 -0.473 0.000 2.660 324 G HA2 -0.406 3.551 3.960 -0.006 0.000 0.321 324 G HA3 -0.406 3.551 3.960 -0.006 0.000 0.321 324 G C 0.966 175.296 174.900 -0.950 0.000 1.246 324 G CA 0.687 45.222 45.100 -0.941 0.000 1.000 324 G HN 0.323 nan 8.290 nan 0.000 0.550 325 M N 1.787 121.051 119.600 -0.560 0.000 2.618 325 M HA 0.293 4.769 4.480 -0.006 0.000 0.240 325 M C 2.436 178.517 176.300 -0.365 0.000 1.123 325 M CA 1.033 55.911 55.300 -0.704 0.000 1.060 325 M CB 0.145 32.621 32.600 -0.206 0.000 1.535 325 M HN 0.596 nan 8.290 nan 0.000 0.507 326 A N -0.545 122.121 122.820 -0.258 0.000 2.275 326 A HA 0.018 4.335 4.320 -0.006 0.000 0.212 326 A C 1.683 179.202 177.584 -0.110 0.000 1.201 326 A CA -0.006 51.881 52.037 -0.249 0.000 0.843 326 A CB -0.621 18.031 19.000 -0.579 0.000 0.873 326 A HN 0.500 nan 8.150 nan 0.000 0.492 327 F N 0.476 120.326 119.950 -0.167 0.000 2.102 327 F HA -0.181 4.343 4.527 -0.006 0.000 0.298 327 F C 2.100 177.830 175.800 -0.116 0.000 1.105 327 F CA 2.100 59.994 58.000 -0.177 0.000 1.239 327 F CB -0.249 38.588 39.000 -0.271 0.000 0.991 327 F HN 0.056 nan 8.300 nan 0.000 0.474 328 V N 2.152 122.153 119.914 0.146 0.000 2.233 328 V HA -0.260 3.857 4.120 -0.006 0.000 0.247 328 V C -0.308 175.713 176.094 -0.121 0.000 1.050 328 V CA 2.688 64.918 62.300 -0.116 0.000 1.010 328 V CB -2.015 29.741 31.823 -0.111 0.000 0.637 328 V HN 0.260 nan 8.190 nan 0.000 0.444 329 P HA -0.119 nan 4.420 nan 0.000 0.218 329 P C 1.826 179.011 177.300 -0.192 0.000 1.149 329 P CA 1.531 64.537 63.100 -0.157 0.000 0.817 329 P CB -0.008 31.465 31.700 -0.378 0.000 0.785 330 L N -1.733 119.330 121.223 -0.266 0.000 2.209 330 L HA 0.032 4.369 4.340 -0.006 0.000 0.207 330 L C 2.766 179.445 176.870 -0.317 0.000 1.094 330 L CA 1.000 55.685 54.840 -0.259 0.000 0.790 330 L CB -0.267 41.647 42.059 -0.240 0.000 0.932 330 L HN -0.119 nan 8.230 nan 0.000 0.447 331 R N -1.307 118.851 120.500 -0.569 0.000 2.197 331 R HA 0.148 4.484 4.340 -0.006 0.000 0.188 331 R C 2.098 178.092 176.300 -0.509 0.000 1.015 331 R CA 0.586 56.243 56.100 -0.738 0.000 1.132 331 R CB -0.318 28.994 30.300 -1.647 0.000 1.134 331 R HN 0.052 nan 8.270 nan 0.000 0.560 332 V N 2.435 122.004 119.914 -0.576 0.000 2.307 332 V HA -0.171 3.945 4.120 -0.006 0.000 0.245 332 V C 2.454 178.606 176.094 0.097 0.000 1.045 332 V CA 1.405 63.630 62.300 -0.125 0.000 1.024 332 V CB -0.368 31.383 31.823 -0.119 0.000 0.651 332 V HN 0.109 nan 8.190 nan 0.000 0.449 333 I N 0.212 120.796 120.570 0.024 0.000 2.179 333 I HA -0.107 4.060 4.170 -0.006 0.000 0.242 333 I C 0.145 176.314 176.117 0.087 0.000 1.088 333 I CA 1.732 63.080 61.300 0.081 0.000 1.357 333 I CB -2.718 35.342 38.000 0.100 0.000 1.051 333 I HN 0.330 nan 8.210 nan 0.000 0.409 334 P HA -0.202 nan 4.420 nan 0.000 0.216 334 P C 2.017 179.398 177.300 0.136 0.000 1.150 334 P CA 1.264 64.407 63.100 0.072 0.000 0.837 334 P CB -0.227 31.497 31.700 0.041 0.000 0.786 335 F N 0.372 120.365 119.950 0.072 0.000 2.095 335 F HA -0.209 4.315 4.527 -0.006 0.000 0.298 335 F C 1.909 177.753 175.800 0.073 0.000 1.104 335 F CA 1.611 59.685 58.000 0.124 0.000 1.232 335 F CB -0.910 38.261 39.000 0.286 0.000 0.987 335 F HN -0.247 nan 8.300 nan 0.000 0.475 336 L N -0.257 121.058 121.223 0.152 0.000 2.093 336 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 336 L C 2.754 179.597 176.870 -0.046 0.000 1.085 336 L CA 1.225 56.076 54.840 0.018 0.000 0.755 336 L CB -0.703 41.424 42.059 0.115 0.000 0.904 336 L HN 0.074 nan 8.230 nan 0.000 0.435 337 R N 0.372 120.868 120.500 -0.007 0.000 2.081 337 R HA -0.170 4.166 4.340 -0.006 0.000 0.235 337 R C 2.089 178.357 176.300 -0.053 0.000 1.131 337 R CA 1.549 57.638 56.100 -0.018 0.000 0.960 337 R CB -0.083 30.220 30.300 0.005 0.000 0.856 337 R HN 0.462 nan 8.270 nan 0.000 0.436 338 E N -0.120 120.034 120.200 -0.076 0.000 2.274 338 E HA -0.109 4.238 4.350 -0.006 0.000 0.194 338 E C 1.399 177.905 176.600 -0.155 0.000 0.996 338 E CA 0.595 56.936 56.400 -0.099 0.000 0.840 338 E CB 0.215 29.866 29.700 -0.083 0.000 0.772 338 E HN 0.054 nan 8.360 nan 0.000 0.491 339 K N -0.316 119.945 120.400 -0.231 0.000 2.525 339 K HA 0.044 4.361 4.320 -0.006 0.000 0.192 339 K C 1.095 177.622 176.600 -0.122 0.000 1.029 339 K CA 0.732 56.886 56.287 -0.220 0.000 1.029 339 K CB 0.634 32.947 32.500 -0.311 0.000 0.814 339 K HN 0.286 nan 8.250 nan 0.000 0.503 340 G N 0.750 109.496 108.800 -0.089 0.000 2.157 340 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.239 340 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.239 340 G C 0.111 174.987 174.900 -0.041 0.000 0.982 340 G CA 0.057 45.123 45.100 -0.056 0.000 0.650 340 G HN 0.107 nan 8.290 nan 0.000 0.527 341 V N 2.333 122.223 119.914 -0.040 0.000 2.479 341 V HA 0.328 4.445 4.120 -0.006 0.000 0.281 341 V C -1.123 174.962 176.094 -0.015 0.000 1.031 341 V CA -0.884 61.404 62.300 -0.021 0.000 1.038 341 V CB 0.830 32.648 31.823 -0.009 0.000 0.981 341 V HN 0.198 nan 8.190 nan 0.000 0.478 342 P HA 0.179 nan 4.420 nan 0.000 0.269 342 P C -2.074 175.223 177.300 -0.004 0.000 1.209 342 P CA -1.417 61.677 63.100 -0.010 0.000 0.776 342 P CB 0.085 31.778 31.700 -0.012 0.000 0.876 343 P HA -0.195 nan 4.420 nan 0.000 0.216 343 P C 1.092 178.394 177.300 0.003 0.000 1.150 343 P CA 1.566 64.669 63.100 0.006 0.000 0.843 343 P CB 0.007 31.712 31.700 0.008 0.000 0.787 344 E N -1.157 119.042 120.200 -0.002 0.000 2.110 344 E HA -0.121 4.225 4.350 -0.006 0.000 0.193 344 E C 1.993 178.586 176.600 -0.011 0.000 0.988 344 E CA 1.580 57.977 56.400 -0.006 0.000 0.804 344 E CB -1.390 28.305 29.700 -0.007 0.000 0.745 344 E HN 0.235 nan 8.360 nan 0.000 0.458 345 T N 0.684 115.231 114.554 -0.011 0.000 2.777 345 T HA -0.037 4.310 4.350 -0.006 0.000 0.266 345 T C 1.852 176.539 174.700 -0.020 0.000 1.040 345 T CA 0.740 62.831 62.100 -0.015 0.000 1.141 345 T CB -0.201 68.659 68.868 -0.012 0.000 0.868 345 T HN 0.055 nan 8.240 nan 0.000 0.444 346 L N 0.797 122.012 121.223 -0.014 0.000 2.046 346 L HA -0.070 4.266 4.340 -0.006 0.000 0.208 346 L C 3.053 179.894 176.870 -0.048 0.000 1.077 346 L CA 1.171 56.000 54.840 -0.018 0.000 0.747 346 L CB -0.669 41.397 42.059 0.011 0.000 0.896 346 L HN 0.240 nan 8.230 nan 0.000 0.432 347 A N 0.349 123.152 122.820 -0.029 0.000 1.902 347 A HA -0.144 4.173 4.320 -0.006 0.000 0.217 347 A C 2.403 179.948 177.584 -0.065 0.000 1.181 347 A CA 1.764 53.778 52.037 -0.039 0.000 0.623 347 A CB -1.261 17.735 19.000 -0.006 0.000 0.818 347 A HN 0.448 nan 8.150 nan 0.000 0.443 348 G N -0.725 108.046 108.800 -0.048 0.000 2.422 348 G HA2 -0.101 3.855 3.960 -0.006 0.000 0.218 348 G HA3 -0.101 3.855 3.960 -0.006 0.000 0.218 348 G C 1.488 176.346 174.900 -0.070 0.000 1.146 348 G CA 1.257 46.329 45.100 -0.047 0.000 0.769 348 G HN 0.328 nan 8.290 nan 0.000 0.547 349 V N 1.413 121.276 119.914 -0.085 0.000 2.379 349 V HA -0.121 3.995 4.120 -0.006 0.000 0.245 349 V C 3.202 179.187 176.094 -0.181 0.000 1.044 349 V CA 2.371 64.607 62.300 -0.106 0.000 1.036 349 V CB -0.551 31.222 31.823 -0.084 0.000 0.664 349 V HN 0.640 nan 8.190 nan 0.000 0.453 350 T N -3.623 110.762 114.554 -0.281 0.000 3.057 350 T HA 0.091 4.437 4.350 -0.006 0.000 0.254 350 T C 1.420 175.864 174.700 -0.428 0.000 1.094 350 T CA 1.041 62.808 62.100 -0.554 0.000 1.088 350 T CB 0.623 68.813 68.868 -1.130 0.000 0.934 350 T HN 0.225 nan 8.240 nan 0.000 0.497 351 V N 0.751 120.530 119.914 -0.225 0.000 2.950 351 V HA 0.452 4.568 4.120 -0.006 0.000 0.231 351 V C 2.996 179.056 176.094 -0.057 0.000 1.205 351 V CA 0.565 62.801 62.300 -0.107 0.000 1.239 351 V CB -0.791 31.002 31.823 -0.051 0.000 1.050 351 V HN 0.466 nan 8.190 nan 0.000 0.498 352 A N 0.879 123.670 122.820 -0.050 0.000 1.898 352 A HA -0.185 4.131 4.320 -0.006 0.000 0.216 352 A C 1.953 179.528 177.584 -0.016 0.000 1.181 352 A CA 2.193 54.215 52.037 -0.025 0.000 0.620 352 A CB -0.703 18.284 19.000 -0.023 0.000 0.819 352 A HN 0.578 nan 8.150 nan 0.000 0.442 353 N N 0.197 118.877 118.700 -0.032 0.000 2.058 353 N HA -0.082 4.654 4.740 -0.006 0.000 0.191 353 N C -0.790 174.735 175.510 0.024 0.000 1.037 353 N CA 1.786 54.823 53.050 -0.021 0.000 0.848 353 N CB -1.707 36.744 38.487 -0.060 0.000 1.021 353 N HN 0.293 nan 8.380 nan 0.000 0.422 354 P HA -0.078 nan 4.420 nan 0.000 0.216 354 P C 1.041 178.407 177.300 0.109 0.000 1.150 354 P CA 1.638 64.791 63.100 0.089 0.000 0.837 354 P CB -0.089 31.633 31.700 0.036 0.000 0.786 355 A N -0.132 122.717 122.820 0.047 0.000 1.883 355 A HA -0.239 4.078 4.320 -0.006 0.000 0.217 355 A C 2.436 180.039 177.584 0.032 0.000 1.186 355 A CA 1.869 53.922 52.037 0.026 0.000 0.624 355 A CB -1.268 17.735 19.000 0.006 0.000 0.822 355 A HN 0.031 nan 8.150 nan 0.000 0.444 356 R N -2.000 118.529 120.500 0.048 0.000 2.096 356 R HA -0.140 4.196 4.340 -0.006 0.000 0.235 356 R C 1.954 178.309 176.300 0.091 0.000 1.127 356 R CA 1.722 57.852 56.100 0.049 0.000 0.968 356 R CB -0.390 29.938 30.300 0.047 0.000 0.861 356 R HN 0.513 nan 8.270 nan 0.000 0.440 357 F N 0.939 120.863 119.950 -0.043 0.000 2.113 357 F HA -0.091 4.433 4.527 -0.006 0.000 0.297 357 F C 1.697 177.468 175.800 -0.049 0.000 1.103 357 F CA 1.418 59.390 58.000 -0.046 0.000 1.248 357 F CB -0.284 38.691 39.000 -0.040 0.000 0.999 357 F HN -0.039 nan 8.300 nan 0.000 0.475 358 L N -0.512 120.658 121.223 -0.089 0.000 2.240 358 L HA -0.044 4.293 4.340 -0.006 0.000 0.211 358 L C 1.036 177.807 176.870 -0.166 0.000 1.106 358 L CA 0.256 54.975 54.840 -0.202 0.000 0.793 358 L CB -0.799 41.216 42.059 -0.074 0.000 0.927 358 L HN -0.120 nan 8.230 nan 0.000 0.446 359 S N 1.102 116.742 115.700 -0.100 0.000 2.546 359 S HA 0.090 4.557 4.470 -0.006 0.000 0.290 359 S C -2.152 172.384 174.600 -0.106 0.000 1.262 359 S CA -0.897 57.253 58.200 -0.084 0.000 1.083 359 S CB 0.143 63.312 63.200 -0.052 0.000 0.859 359 S HN -0.015 nan 8.310 nan 0.000 0.495 360 P HA 0.203 nan 4.420 nan 0.000 0.267 360 P C -0.293 176.960 177.300 -0.079 0.000 1.209 360 P CA 0.170 63.210 63.100 -0.101 0.000 0.763 360 P CB 0.615 32.265 31.700 -0.083 0.000 0.816 361 T N 0.000 114.505 114.554 -0.082 0.000 3.816 361 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 361 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 361 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658