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 3i6v_1_A DATA FIRST_RESID 52 DATA SEQUENCE TVRMGTEGAY PPYNFINDAG EVDGFERELG DELCKRAGLT CEWVKNDWDS DATA SEQUENCE IIPNLVSGNY DTIIAGMSIT DERDEVIDFT QNYIPPTASS YVATSDGADL DATA SEQUENCE SGIVAAQTAT IQAGYIAESG ATLVEFATPE ETIAAVRNGE ADAVFADRDY DATA SEQUENCE LVPIVAESGG ELMFVGDDVP LGGGVGMGLR ESDGELRGKF DAAITSMKED DATA SEQUENCE GTLNTMIKKW FGEDAAVY 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 52 T HA 0.000 nan 4.350 nan 0.000 0.228 52 T C 0.000 174.681 174.700 -0.031 0.000 1.109 52 T CA 0.000 62.082 62.100 -0.031 0.000 1.349 52 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 53 V N 3.585 123.476 119.914 -0.039 0.000 2.407 53 V HA 0.440 4.560 4.120 -0.001 0.000 0.278 53 V C 0.523 176.565 176.094 -0.087 0.000 1.037 53 V CA -0.717 61.567 62.300 -0.027 0.000 0.900 53 V CB 1.108 32.956 31.823 0.041 0.000 0.983 53 V HN 0.665 nan 8.190 nan 0.000 0.459 54 R N 5.418 125.883 120.500 -0.058 0.000 2.210 54 R HA 0.414 4.754 4.340 -0.001 0.000 0.338 54 R C -0.438 175.783 176.300 -0.132 0.000 1.062 54 R CA -0.321 55.734 56.100 -0.075 0.000 0.902 54 R CB 0.555 30.874 30.300 0.031 0.000 1.050 54 R HN 0.551 nan 8.270 nan 0.000 0.461 55 M N 2.614 121.988 119.600 -0.376 0.000 2.077 55 M HA 0.196 4.675 4.480 -0.001 0.000 0.348 55 M C 0.622 176.719 176.300 -0.339 0.000 1.252 55 M CA -0.300 54.677 55.300 -0.538 0.000 1.096 55 M CB 1.239 33.044 32.600 -1.325 0.000 1.568 55 M HN 0.627 nan 8.290 nan 0.000 0.456 56 G N 2.132 110.762 108.800 -0.284 0.000 2.338 56 G HA2 0.507 4.466 3.960 -0.001 0.000 0.298 56 G HA3 0.507 4.466 3.960 -0.001 0.000 0.298 56 G C -0.483 174.298 174.900 -0.199 0.000 1.140 56 G CA -0.108 44.663 45.100 -0.550 0.000 0.860 56 G HN 0.635 nan 8.290 nan 0.000 0.470 57 T N 0.125 114.625 114.554 -0.089 0.000 2.841 57 T HA 0.312 4.661 4.350 -0.001 0.000 0.296 57 T C 0.829 175.565 174.700 0.059 0.000 1.166 57 T CA -0.487 61.660 62.100 0.079 0.000 1.007 57 T CB 2.028 71.024 68.868 0.214 0.000 1.253 57 T HN 0.563 nan 8.240 nan 0.000 0.511 58 E N 0.931 121.224 120.200 0.155 0.000 2.076 58 E HA 0.154 4.503 4.350 -0.001 0.000 0.190 58 E C 1.225 177.905 176.600 0.134 0.000 0.979 58 E CA 1.070 57.573 56.400 0.172 0.000 0.807 58 E CB -0.432 29.418 29.700 0.249 0.000 0.761 58 E HN 1.090 nan 8.360 nan 0.000 0.454 59 G N 0.116 108.999 108.800 0.137 0.000 2.160 59 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.251 59 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.251 59 G C 0.322 175.328 174.900 0.178 0.000 1.008 59 G CA 0.423 45.593 45.100 0.116 0.000 0.724 59 G HN 0.633 nan 8.290 nan 0.000 0.514 60 A N -1.264 121.688 122.820 0.219 0.000 2.602 60 A HA 0.580 4.899 4.320 -0.001 0.000 0.238 60 A C -0.305 177.452 177.584 0.289 0.000 0.863 60 A CA 0.310 52.478 52.037 0.218 0.000 1.148 60 A CB 0.483 19.567 19.000 0.141 0.000 1.227 60 A HN 1.337 nan 8.150 nan 0.000 0.460 61 Y N 1.475 121.875 120.300 0.168 0.000 2.512 61 Y HA 0.361 4.911 4.550 -0.001 0.000 0.326 61 Y C -3.041 173.086 175.900 0.378 0.000 1.008 61 Y CA -3.000 55.189 58.100 0.147 0.000 1.139 61 Y CB 1.250 39.703 38.460 -0.010 0.000 1.137 61 Y HN 0.206 nan 8.280 nan 0.000 0.630 62 P HA 0.212 nan 4.420 nan 0.000 0.271 62 P C -2.429 174.923 177.300 0.087 0.000 1.218 62 P CA -1.234 61.971 63.100 0.176 0.000 0.780 62 P CB 1.453 33.082 31.700 -0.119 0.000 0.901 63 P HA 0.043 nan 4.420 nan 0.000 0.261 63 P C 0.898 178.146 177.300 -0.087 0.000 1.268 63 P CA 0.339 63.416 63.100 -0.038 0.000 0.833 63 P CB -0.048 31.547 31.700 -0.175 0.000 1.231 64 Y N 2.097 122.404 120.300 0.013 0.000 2.070 64 Y HA -0.172 4.377 4.550 -0.001 0.000 0.280 64 Y C 1.227 177.178 175.900 0.086 0.000 1.148 64 Y CA 1.579 59.767 58.100 0.146 0.000 1.125 64 Y CB -0.739 37.815 38.460 0.156 0.000 0.975 64 Y HN 0.198 nan 8.280 nan 0.000 0.492 65 N N -1.156 117.745 118.700 0.335 0.000 2.331 65 N HA 0.487 5.227 4.740 -0.001 0.000 0.280 65 N C -1.398 174.295 175.510 0.304 0.000 1.155 65 N CA -0.839 52.304 53.050 0.156 0.000 0.822 65 N CB 2.005 40.581 38.487 0.149 0.000 1.619 65 N HN 0.083 nan 8.380 nan 0.000 0.476 66 F N -1.648 118.299 119.950 -0.004 0.000 2.770 66 F HA 0.603 5.130 4.527 -0.001 0.000 0.313 66 F C -1.982 173.807 175.800 -0.018 0.000 1.154 66 F CA -1.410 56.605 58.000 0.024 0.000 0.923 66 F CB 1.000 40.029 39.000 0.048 0.000 1.301 66 F HN 0.240 nan 8.300 nan 0.000 0.449 67 I N 3.704 124.368 120.570 0.157 0.000 2.304 67 I HA 0.227 4.397 4.170 -0.001 0.000 0.291 67 I C -0.216 176.000 176.117 0.166 0.000 1.018 67 I CA -0.520 60.806 61.300 0.043 0.000 1.260 67 I CB 0.538 38.575 38.000 0.062 0.000 1.390 67 I HN 0.783 nan 8.210 nan 0.000 0.475 68 N N 5.068 123.797 118.700 0.048 0.000 2.327 68 N HA 0.051 4.790 4.740 -0.001 0.000 0.257 68 N C 0.376 175.951 175.510 0.108 0.000 1.281 68 N CA -0.285 52.866 53.050 0.168 0.000 0.942 68 N CB 0.585 39.130 38.487 0.095 0.000 1.199 68 N HN 0.337 nan 8.380 nan 0.000 0.532 69 D N -1.095 119.367 120.400 0.104 0.000 2.350 69 D HA -0.033 4.606 4.640 -0.001 0.000 0.216 69 D C 1.191 177.516 176.300 0.042 0.000 0.968 69 D CA 0.940 54.980 54.000 0.066 0.000 0.894 69 D CB -0.297 40.537 40.800 0.057 0.000 0.909 69 D HN 0.697 nan 8.370 nan 0.000 0.520 70 A N -0.084 122.755 122.820 0.032 0.000 2.169 70 A HA 0.337 4.656 4.320 -0.001 0.000 0.212 70 A C 1.826 179.417 177.584 0.012 0.000 1.153 70 A CA 1.131 53.178 52.037 0.017 0.000 0.756 70 A CB -0.067 18.937 19.000 0.007 0.000 0.813 70 A HN 0.243 nan 8.150 nan 0.000 0.471 71 G N -0.984 107.825 108.800 0.014 0.000 2.141 71 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.231 71 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.231 71 G C -0.288 174.603 174.900 -0.015 0.000 0.984 71 G CA 0.224 45.330 45.100 0.010 0.000 0.660 71 G HN 0.451 nan 8.290 nan 0.000 0.525 72 E N 0.091 120.263 120.200 -0.047 0.000 2.204 72 E HA 0.539 4.889 4.350 -0.001 0.000 0.276 72 E C 0.672 177.150 176.600 -0.204 0.000 0.974 72 E CA -0.829 55.510 56.400 -0.103 0.000 0.815 72 E CB 2.086 31.722 29.700 -0.107 0.000 1.119 72 E HN 0.132 nan 8.360 nan 0.000 0.393 73 V N 3.022 122.768 119.914 -0.281 0.000 2.673 73 V HA -0.010 4.110 4.120 -0.001 0.000 0.303 73 V C 0.482 176.195 176.094 -0.635 0.000 1.046 73 V CA 0.840 62.862 62.300 -0.463 0.000 1.126 73 V CB 0.558 32.020 31.823 -0.602 0.000 0.934 73 V HN 0.607 nan 8.190 nan 0.000 0.487 74 D N 1.352 121.275 120.400 -0.794 0.000 2.652 74 D HA 0.709 5.349 4.640 -0.001 0.000 0.285 74 D C -0.135 175.525 176.300 -1.068 0.000 1.173 74 D CA 0.844 54.300 54.000 -0.907 0.000 0.981 74 D CB 2.331 42.491 40.800 -1.066 0.000 1.440 74 D HN 0.945 nan 8.370 nan 0.000 0.485 75 G N -0.231 108.052 108.800 -0.861 0.000 2.462 75 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.685 75 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.685 75 G C 0.333 174.383 174.900 -1.416 0.000 1.295 75 G CA -0.101 44.463 45.100 -0.892 0.000 0.941 75 G HN 0.442 nan 8.290 nan 0.000 0.554 76 F N 0.718 119.601 119.950 -1.777 0.000 2.087 76 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 76 F C 2.434 177.860 175.800 -0.623 0.000 1.100 76 F CA 2.991 60.093 58.000 -1.495 0.000 1.226 76 F CB -0.062 38.475 39.000 -0.772 0.000 0.983 76 F HN 0.638 nan 8.300 nan 0.000 0.479 77 E N -0.627 119.323 120.200 -0.416 0.000 2.208 77 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 77 E C 2.125 178.518 176.600 -0.345 0.000 0.988 77 E CA 0.662 56.883 56.400 -0.298 0.000 0.828 77 E CB -0.132 29.613 29.700 0.076 0.000 0.763 77 E HN 0.229 nan 8.360 nan 0.000 0.478 78 R N 1.809 121.963 120.500 -0.576 0.000 2.070 78 R HA -0.157 4.183 4.340 -0.001 0.000 0.233 78 R C 1.977 178.076 176.300 -0.335 0.000 1.137 78 R CA 1.909 57.575 56.100 -0.723 0.000 0.945 78 R CB -0.312 29.523 30.300 -0.774 0.000 0.845 78 R HN 0.125 nan 8.270 nan 0.000 0.430 79 E N -0.460 119.533 120.200 -0.345 0.000 2.077 79 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 79 E C 1.848 178.336 176.600 -0.187 0.000 0.989 79 E CA 1.346 57.642 56.400 -0.174 0.000 0.800 79 E CB -0.155 29.513 29.700 -0.054 0.000 0.746 79 E HN 0.282 nan 8.360 nan 0.000 0.452 80 L N 0.401 121.383 121.223 -0.403 0.000 1.994 80 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 80 L C 2.265 179.046 176.870 -0.148 0.000 1.071 80 L CA 2.470 57.082 54.840 -0.380 0.000 0.745 80 L CB -1.021 40.589 42.059 -0.747 0.000 0.892 80 L HN 0.176 nan 8.230 nan 0.000 0.431 81 G N -1.039 107.741 108.800 -0.033 0.000 2.446 81 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.217 81 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.217 81 G C 1.279 176.296 174.900 0.196 0.000 1.168 81 G CA 0.957 46.145 45.100 0.147 0.000 0.771 81 G HN 0.454 nan 8.290 nan 0.000 0.551 82 D N 0.264 120.820 120.400 0.260 0.000 2.117 82 D HA -0.083 4.556 4.640 -0.001 0.000 0.197 82 D C 2.341 178.698 176.300 0.095 0.000 0.987 82 D CA 1.374 55.489 54.000 0.191 0.000 0.829 82 D CB -0.207 40.693 40.800 0.167 0.000 0.961 82 D HN 0.406 nan 8.370 nan 0.000 0.460 83 E N 0.505 120.738 120.200 0.056 0.000 2.106 83 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 83 E C 2.207 178.832 176.600 0.042 0.000 0.984 83 E CA 0.520 56.942 56.400 0.036 0.000 0.806 83 E CB -0.295 29.417 29.700 0.019 0.000 0.750 83 E HN 0.234 nan 8.360 nan 0.000 0.458 84 L N -0.419 120.844 121.223 0.066 0.000 2.017 84 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 84 L C 2.568 179.482 176.870 0.074 0.000 1.073 84 L CA 1.232 56.140 54.840 0.113 0.000 0.745 84 L CB -0.549 41.658 42.059 0.247 0.000 0.894 84 L HN 0.307 nan 8.230 nan 0.000 0.432 85 C N -0.300 119.064 119.300 0.107 0.000 2.425 85 C HA -0.171 4.288 4.460 -0.001 0.000 0.277 85 C C 2.908 177.877 174.990 -0.035 0.000 1.280 85 C CA 0.815 59.838 59.018 0.008 0.000 1.744 85 C CB -0.678 27.087 27.740 0.042 0.000 1.989 85 C HN 0.452 nan 8.230 nan 0.000 0.491 86 K N 0.666 121.066 120.400 0.001 0.000 2.057 86 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 86 K C 2.205 178.789 176.600 -0.026 0.000 1.049 86 K CA 1.428 57.711 56.287 -0.007 0.000 0.931 86 K CB -0.183 32.324 32.500 0.012 0.000 0.714 86 K HN 0.436 nan 8.250 nan 0.000 0.440 87 R N -0.465 120.021 120.500 -0.025 0.000 2.148 87 R HA 0.001 4.340 4.340 -0.001 0.000 0.223 87 R C 1.994 178.252 176.300 -0.070 0.000 1.088 87 R CA 0.924 57.005 56.100 -0.033 0.000 0.985 87 R CB -0.014 30.278 30.300 -0.014 0.000 0.880 87 R HN 0.210 nan 8.270 nan 0.000 0.451 88 A N 0.031 122.778 122.820 -0.121 0.000 2.218 88 A HA 0.208 4.528 4.320 -0.001 0.000 0.209 88 A C 1.290 178.781 177.584 -0.155 0.000 1.168 88 A CA 0.654 52.576 52.037 -0.191 0.000 0.804 88 A CB -0.013 18.749 19.000 -0.397 0.000 0.834 88 A HN 0.386 nan 8.150 nan 0.000 0.482 89 G N -0.852 107.884 108.800 -0.108 0.000 2.198 89 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.257 89 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.257 89 G C -0.138 174.708 174.900 -0.090 0.000 1.042 89 G CA 0.515 45.566 45.100 -0.082 0.000 0.791 89 G HN 0.478 nan 8.290 nan 0.000 0.502 90 L N 0.388 121.547 121.223 -0.106 0.000 2.334 90 L HA 0.770 5.110 4.340 -0.001 0.000 0.273 90 L C 0.888 177.723 176.870 -0.058 0.000 1.013 90 L CA -0.612 54.169 54.840 -0.098 0.000 0.816 90 L CB 2.159 44.127 42.059 -0.152 0.000 1.278 90 L HN 0.309 nan 8.230 nan 0.000 0.431 91 T N -1.655 112.872 114.554 -0.045 0.000 2.867 91 T HA 0.593 4.942 4.350 -0.001 0.000 0.282 91 T C -0.197 174.475 174.700 -0.046 0.000 1.000 91 T CA -0.821 61.261 62.100 -0.030 0.000 1.042 91 T CB 1.293 70.149 68.868 -0.020 0.000 0.973 91 T HN 0.773 nan 8.240 nan 0.000 0.465 92 C N 1.656 120.922 119.300 -0.056 0.000 2.667 92 C HA 0.917 5.377 4.460 -0.001 0.000 0.323 92 C C -0.585 174.323 174.990 -0.136 0.000 1.214 92 C CA -0.905 58.029 59.018 -0.140 0.000 1.721 92 C CB 1.124 28.708 27.740 -0.260 0.000 2.275 92 C HN 1.223 nan 8.230 nan 0.000 0.491 93 E N 0.652 120.723 120.200 -0.215 0.000 2.272 93 E HA 0.465 4.815 4.350 -0.001 0.000 0.269 93 E C -1.934 174.520 176.600 -0.243 0.000 0.877 93 E CA -0.368 55.964 56.400 -0.113 0.000 0.755 93 E CB 1.325 31.003 29.700 -0.037 0.000 1.192 93 E HN 0.783 nan 8.360 nan 0.000 0.422 94 W N 3.053 124.339 121.300 -0.023 0.000 2.365 94 W HA 0.465 5.124 4.660 -0.001 0.000 0.316 94 W C -0.697 175.791 176.519 -0.053 0.000 1.164 94 W CA -0.416 56.899 57.345 -0.049 0.000 1.204 94 W CB 1.665 31.088 29.460 -0.063 0.000 1.213 94 W HN 0.207 nan 8.180 nan 0.000 0.539 95 V N 3.703 123.691 119.914 0.124 0.000 2.588 95 V HA 0.325 4.445 4.120 -0.001 0.000 0.304 95 V C -0.221 175.850 176.094 -0.040 0.000 1.042 95 V CA -1.684 60.627 62.300 0.019 0.000 0.877 95 V CB 1.505 33.310 31.823 -0.031 0.000 0.996 95 V HN 0.412 nan 8.190 nan 0.000 0.425 96 K N 3.702 124.099 120.400 -0.005 0.000 2.201 96 K HA 0.545 4.864 4.320 -0.001 0.000 0.278 96 K C -0.725 175.852 176.600 -0.038 0.000 1.027 96 K CA -0.330 55.952 56.287 -0.009 0.000 0.909 96 K CB 0.979 33.498 32.500 0.032 0.000 1.062 96 K HN 0.813 nan 8.250 nan 0.000 0.465 97 N N 2.341 121.009 118.700 -0.052 0.000 2.264 97 N HA 0.173 4.912 4.740 -0.001 0.000 0.288 97 N C -1.730 173.810 175.510 0.050 0.000 1.094 97 N CA -0.689 52.358 53.050 -0.005 0.000 0.817 97 N CB 1.410 39.866 38.487 -0.051 0.000 1.604 97 N HN 0.473 nan 8.380 nan 0.000 0.473 98 D N 1.163 121.609 120.400 0.077 0.000 2.423 98 D HA -0.072 4.567 4.640 -0.001 0.000 0.238 98 D C 0.675 177.052 176.300 0.128 0.000 1.142 98 D CA -0.173 53.895 54.000 0.113 0.000 0.884 98 D CB 0.599 41.458 40.800 0.099 0.000 1.199 98 D HN 0.562 nan 8.370 nan 0.000 0.438 99 W N 2.044 123.337 121.300 -0.011 0.000 2.335 99 W HA -0.212 4.448 4.660 -0.001 0.000 0.311 99 W C 0.801 177.313 176.519 -0.011 0.000 1.213 99 W CA 1.178 58.504 57.345 -0.032 0.000 1.274 99 W CB 0.098 29.508 29.460 -0.084 0.000 1.148 99 W HN 0.334 nan 8.180 nan 0.000 0.498 100 D N -0.006 120.444 120.400 0.083 0.000 2.158 100 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 100 D C 2.056 178.296 176.300 -0.099 0.000 0.995 100 D CA 2.326 56.325 54.000 -0.002 0.000 0.846 100 D CB -0.548 40.289 40.800 0.062 0.000 0.941 100 D HN 0.208 nan 8.370 nan 0.000 0.456 101 S N -1.129 114.527 115.700 -0.074 0.000 2.650 101 S HA 0.206 4.676 4.470 -0.001 0.000 0.240 101 S C 1.549 176.109 174.600 -0.066 0.000 1.007 101 S CA -0.524 57.638 58.200 -0.063 0.000 0.984 101 S CB -0.053 63.143 63.200 -0.007 0.000 0.910 101 S HN 0.161 nan 8.310 nan 0.000 0.509 102 I N 1.184 121.664 120.570 -0.150 0.000 2.394 102 I HA -0.047 4.122 4.170 -0.001 0.000 0.251 102 I C 1.885 177.972 176.117 -0.050 0.000 1.136 102 I CA 1.243 62.506 61.300 -0.063 0.000 1.425 102 I CB -0.001 37.874 38.000 -0.209 0.000 1.079 102 I HN 0.355 nan 8.210 nan 0.000 0.425 103 I N 1.190 121.645 120.570 -0.192 0.000 2.193 103 I HA -0.115 4.055 4.170 -0.001 0.000 0.240 103 I C -0.484 175.551 176.117 -0.135 0.000 1.084 103 I CA 0.998 62.198 61.300 -0.165 0.000 1.365 103 I CB -1.756 36.126 38.000 -0.195 0.000 1.064 103 I HN 0.158 nan 8.210 nan 0.000 0.410 104 P HA -0.122 nan 4.420 nan 0.000 0.216 104 P C 0.925 178.142 177.300 -0.138 0.000 1.150 104 P CA 1.493 64.526 63.100 -0.111 0.000 0.837 104 P CB -0.219 31.431 31.700 -0.083 0.000 0.786 105 N N -0.772 117.850 118.700 -0.130 0.000 2.396 105 N HA -0.079 4.660 4.740 -0.001 0.000 0.180 105 N C 1.609 176.751 175.510 -0.612 0.000 1.028 105 N CA 0.439 53.351 53.050 -0.230 0.000 0.893 105 N CB -0.983 37.484 38.487 -0.034 0.000 0.967 105 N HN 0.124 nan 8.380 nan 0.000 0.440 106 L N 0.532 121.424 121.223 -0.552 0.000 2.027 106 L HA -0.037 4.302 4.340 -0.001 0.000 0.206 106 L C 1.833 178.495 176.870 -0.347 0.000 1.074 106 L CA 1.336 55.836 54.840 -0.567 0.000 0.745 106 L CB -0.617 41.321 42.059 -0.202 0.000 0.898 106 L HN -0.124 nan 8.230 nan 0.000 0.433 107 V N 0.130 119.902 119.914 -0.237 0.000 2.392 107 V HA -0.245 3.875 4.120 -0.001 0.000 0.249 107 V C 2.595 178.590 176.094 -0.164 0.000 1.059 107 V CA 1.801 63.999 62.300 -0.170 0.000 1.051 107 V CB -1.007 30.737 31.823 -0.131 0.000 0.658 107 V HN 0.782 nan 8.190 nan 0.000 0.455 108 S N -0.401 115.188 115.700 -0.186 0.000 2.603 108 S HA 0.283 4.752 4.470 -0.001 0.000 0.220 108 S C 1.532 176.032 174.600 -0.166 0.000 0.967 108 S CA 0.637 58.747 58.200 -0.149 0.000 0.920 108 S CB 0.470 63.596 63.200 -0.123 0.000 0.773 108 S HN 1.200 nan 8.310 nan 0.000 0.529 109 G N 1.622 110.283 108.800 -0.232 0.000 2.132 109 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.234 109 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.234 109 G C 0.508 175.273 174.900 -0.225 0.000 0.989 109 G CA 0.142 45.117 45.100 -0.207 0.000 0.676 109 G HN 0.495 nan 8.290 nan 0.000 0.522 110 N N -0.398 118.095 118.700 -0.346 0.000 2.309 110 N HA 0.146 4.885 4.740 -0.001 0.000 0.182 110 N C 0.721 176.163 175.510 -0.114 0.000 1.018 110 N CA 1.944 54.852 53.050 -0.236 0.000 0.876 110 N CB -0.222 38.152 38.487 -0.188 0.000 0.972 110 N HN 0.917 nan 8.380 nan 0.000 0.434 111 Y N -4.036 116.235 120.300 -0.048 0.000 2.853 111 Y HA 0.481 5.030 4.550 -0.001 0.000 0.326 111 Y C -0.287 175.571 175.900 -0.069 0.000 1.384 111 Y CA -1.171 56.894 58.100 -0.059 0.000 1.077 111 Y CB 0.573 38.996 38.460 -0.061 0.000 1.395 111 Y HN -0.324 nan 8.280 nan 0.000 0.451 112 D N -0.315 120.159 120.400 0.124 0.000 2.479 112 D HA 0.123 4.762 4.640 -0.001 0.000 0.221 112 D C 0.043 176.358 176.300 0.024 0.000 1.104 112 D CA 1.123 55.138 54.000 0.026 0.000 0.849 112 D CB 1.193 42.004 40.800 0.019 0.000 1.072 112 D HN 0.661 nan 8.370 nan 0.000 0.502 113 T N -1.655 112.931 114.554 0.054 0.000 2.883 113 T HA 0.671 5.021 4.350 -0.001 0.000 0.301 113 T C -0.726 173.990 174.700 0.026 0.000 1.158 113 T CA -0.770 61.302 62.100 -0.047 0.000 1.007 113 T CB 2.083 70.795 68.868 -0.260 0.000 1.186 113 T HN -0.140 nan 8.240 nan 0.000 0.499 114 I N 2.080 122.644 120.570 -0.009 0.000 2.362 114 I HA 0.516 4.686 4.170 -0.001 0.000 0.289 114 I C -0.662 175.494 176.117 0.065 0.000 0.994 114 I CA -0.927 60.389 61.300 0.028 0.000 1.158 114 I CB 1.606 39.624 38.000 0.030 0.000 1.315 114 I HN 0.631 nan 8.210 nan 0.000 0.451 115 I N 6.726 127.358 120.570 0.102 0.000 2.563 115 I HA 0.576 4.745 4.170 -0.001 0.000 0.276 115 I C -0.234 176.064 176.117 0.302 0.000 1.074 115 I CA 0.009 61.434 61.300 0.208 0.000 1.124 115 I CB 0.795 38.839 38.000 0.074 0.000 1.225 115 I HN 0.710 nan 8.210 nan 0.000 0.482 116 A N 4.661 127.706 122.820 0.374 0.000 3.019 116 A HA 0.518 4.838 4.320 -0.001 0.000 0.202 116 A C 0.829 178.641 177.584 0.380 0.000 0.924 116 A CA 0.177 52.446 52.037 0.386 0.000 1.156 116 A CB -0.244 18.985 19.000 0.381 0.000 1.265 116 A HN 1.252 nan 8.150 nan 0.000 0.526 117 G N 0.429 109.433 108.800 0.340 0.000 2.321 117 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.287 117 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.287 117 G C 0.270 175.193 174.900 0.038 0.000 1.018 117 G CA 0.994 46.119 45.100 0.042 0.000 0.855 117 G HN 1.135 nan 8.290 nan 0.000 0.507 118 M N 1.528 121.265 119.600 0.229 0.000 2.105 118 M HA 0.484 4.963 4.480 -0.001 0.000 0.350 118 M C 0.518 176.884 176.300 0.111 0.000 1.308 118 M CA -0.341 55.150 55.300 0.317 0.000 1.108 118 M CB 0.547 33.406 32.600 0.432 0.000 1.622 118 M HN 0.093 nan 8.290 nan 0.000 0.468 119 S N 5.256 120.963 115.700 0.011 0.000 2.562 119 S HA 0.270 4.739 4.470 -0.001 0.000 0.281 119 S C 0.030 174.411 174.600 -0.365 0.000 1.333 119 S CA -0.430 57.680 58.200 -0.149 0.000 1.052 119 S CB 0.177 63.309 63.200 -0.114 0.000 0.884 119 S HN 0.645 nan 8.310 nan 0.000 0.506 120 I N 3.645 123.843 120.570 -0.620 0.000 2.517 120 I HA 0.141 4.311 4.170 -0.001 0.000 0.285 120 I C 0.906 176.681 176.117 -0.570 0.000 1.106 120 I CA 0.212 60.812 61.300 -1.166 0.000 1.402 120 I CB 0.163 37.684 38.000 -0.799 0.000 1.399 120 I HN 0.643 nan 8.210 nan 0.000 0.535 121 T N 0.279 114.583 114.554 -0.416 0.000 2.896 121 T HA 0.302 4.651 4.350 -0.001 0.000 0.297 121 T C 0.372 175.083 174.700 0.017 0.000 1.108 121 T CA -0.862 61.172 62.100 -0.109 0.000 1.004 121 T CB 1.999 70.857 68.868 -0.017 0.000 1.159 121 T HN 0.382 nan 8.240 nan 0.000 0.499 122 D N 0.360 120.776 120.400 0.027 0.000 2.144 122 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 122 D C 1.727 178.073 176.300 0.077 0.000 0.978 122 D CA 1.363 55.396 54.000 0.056 0.000 0.833 122 D CB -0.011 40.811 40.800 0.036 0.000 0.961 122 D HN 0.887 nan 8.370 nan 0.000 0.470 123 E N 0.783 121.025 120.200 0.070 0.000 2.077 123 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 123 E C 1.937 178.592 176.600 0.092 0.000 0.989 123 E CA 0.851 57.293 56.400 0.069 0.000 0.800 123 E CB 0.167 29.903 29.700 0.060 0.000 0.746 123 E HN 0.132 nan 8.360 nan 0.000 0.452 124 R N 0.116 120.709 120.500 0.155 0.000 2.119 124 R HA -0.057 4.282 4.340 -0.001 0.000 0.222 124 R C 1.909 178.323 176.300 0.190 0.000 1.088 124 R CA 1.147 57.364 56.100 0.195 0.000 0.984 124 R CB -0.130 30.390 30.300 0.366 0.000 0.884 124 R HN 0.179 nan 8.270 nan 0.000 0.447 125 D N 1.147 121.707 120.400 0.268 0.000 2.354 125 D HA -0.155 4.485 4.640 -0.001 0.000 0.216 125 D C 1.080 177.424 176.300 0.073 0.000 0.970 125 D CA 1.009 55.119 54.000 0.183 0.000 0.905 125 D CB 0.180 41.104 40.800 0.207 0.000 0.903 125 D HN 0.289 nan 8.370 nan 0.000 0.508 126 E N -0.795 119.439 120.200 0.056 0.000 2.204 126 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 126 E C 1.975 178.574 176.600 -0.001 0.000 0.989 126 E CA 1.297 57.712 56.400 0.024 0.000 0.824 126 E CB 0.276 29.988 29.700 0.021 0.000 0.756 126 E HN 0.435 nan 8.360 nan 0.000 0.477 127 V N -1.802 118.102 119.914 -0.017 0.000 3.539 127 V HA 0.274 4.394 4.120 -0.001 0.000 0.262 127 V C 0.757 176.797 176.094 -0.089 0.000 1.381 127 V CA -0.344 61.926 62.300 -0.050 0.000 1.060 127 V CB -0.255 31.534 31.823 -0.056 0.000 0.842 127 V HN 0.155 nan 8.190 nan 0.000 0.445 128 I N -2.513 117.981 120.570 -0.127 0.000 3.239 128 I HA 0.829 4.999 4.170 -0.001 0.000 0.314 128 I C -1.548 174.432 176.117 -0.229 0.000 1.126 128 I CA -0.793 60.379 61.300 -0.214 0.000 0.973 128 I CB 2.220 40.012 38.000 -0.345 0.000 1.252 128 I HN -0.187 nan 8.210 nan 0.000 0.463 129 D N 1.208 121.453 120.400 -0.259 0.000 2.350 129 D HA 0.573 5.212 4.640 -0.001 0.000 0.245 129 D C -1.382 174.761 176.300 -0.262 0.000 1.036 129 D CA 0.063 53.968 54.000 -0.159 0.000 0.848 129 D CB 2.094 42.865 40.800 -0.048 0.000 1.307 129 D HN 0.335 nan 8.370 nan 0.000 0.469 130 F N 0.261 120.228 119.950 0.028 0.000 2.458 130 F HA 0.306 4.832 4.527 -0.001 0.000 0.330 130 F C 1.469 177.304 175.800 0.057 0.000 1.082 130 F CA -0.782 57.243 58.000 0.041 0.000 0.995 130 F CB 1.419 40.441 39.000 0.035 0.000 1.170 130 F HN 0.134 nan 8.300 nan 0.000 0.478 131 T N -0.632 114.091 114.554 0.282 0.000 2.667 131 T HA 0.189 4.539 4.350 -0.001 0.000 0.305 131 T C 0.052 174.878 174.700 0.210 0.000 1.022 131 T CA -1.026 61.209 62.100 0.225 0.000 0.995 131 T CB 0.418 69.427 68.868 0.235 0.000 1.026 131 T HN 0.691 nan 8.240 nan 0.000 0.527 132 Q N 1.072 120.965 119.800 0.156 0.000 2.540 132 Q HA 0.076 4.415 4.340 -0.001 0.000 0.256 132 Q C 0.014 176.091 176.000 0.127 0.000 1.084 132 Q CA -0.798 55.072 55.803 0.113 0.000 0.956 132 Q CB -0.066 28.719 28.738 0.078 0.000 1.303 132 Q HN 0.807 nan 8.270 nan 0.000 0.509 133 N N 0.248 118.995 118.700 0.079 0.000 2.453 133 N HA -0.067 4.672 4.740 -0.001 0.000 0.253 133 N C -0.359 175.261 175.510 0.182 0.000 1.252 133 N CA 0.209 53.287 53.050 0.048 0.000 0.917 133 N CB 0.064 38.561 38.487 0.017 0.000 1.117 133 N HN 0.819 nan 8.380 nan 0.000 0.442 134 Y N -1.915 118.539 120.300 0.257 0.000 2.453 134 Y HA 0.559 5.109 4.550 -0.001 0.000 0.247 134 Y C -0.374 175.811 175.900 0.475 0.000 1.124 134 Y CA -0.894 57.400 58.100 0.323 0.000 1.243 134 Y CB 0.396 39.017 38.460 0.270 0.000 1.213 134 Y HN 0.273 nan 8.280 nan 0.000 0.523 135 I N 2.386 123.063 120.570 0.177 0.000 2.545 135 I HA 0.457 4.626 4.170 -0.001 0.000 0.292 135 I C -2.718 173.347 176.117 -0.087 0.000 1.040 135 I CA -2.698 58.627 61.300 0.042 0.000 1.068 135 I CB 2.294 40.196 38.000 -0.163 0.000 1.251 135 I HN -0.229 nan 8.210 nan 0.000 0.424 136 P HA 0.126 nan 4.420 nan 0.000 0.270 136 P C -2.517 174.658 177.300 -0.209 0.000 1.223 136 P CA -0.952 61.967 63.100 -0.302 0.000 0.785 136 P CB -0.309 31.106 31.700 -0.476 0.000 0.923 137 P HA 0.027 nan 4.420 nan 0.000 0.262 137 P C -0.281 176.926 177.300 -0.154 0.000 1.182 137 P CA 0.613 63.630 63.100 -0.137 0.000 0.761 137 P CB -0.073 31.565 31.700 -0.103 0.000 0.795 138 T N -0.090 114.371 114.554 -0.155 0.000 2.930 138 T HA 0.776 5.126 4.350 -0.001 0.000 0.290 138 T C -0.102 174.514 174.700 -0.139 0.000 1.052 138 T CA -1.059 60.949 62.100 -0.154 0.000 1.017 138 T CB 1.529 70.289 68.868 -0.181 0.000 1.137 138 T HN 0.309 nan 8.240 nan 0.000 0.511 139 A N 1.333 124.070 122.820 -0.139 0.000 2.346 139 A HA 0.637 4.956 4.320 -0.001 0.000 0.252 139 A C 0.458 177.928 177.584 -0.191 0.000 1.089 139 A CA -0.558 51.391 52.037 -0.148 0.000 0.797 139 A CB -0.176 18.741 19.000 -0.139 0.000 1.047 139 A HN 0.835 nan 8.150 nan 0.000 0.494 140 S N -0.420 115.123 115.700 -0.261 0.000 2.593 140 S HA 0.759 5.229 4.470 -0.001 0.000 0.297 140 S C -0.271 174.106 174.600 -0.372 0.000 1.112 140 S CA -0.493 57.419 58.200 -0.480 0.000 1.043 140 S CB 1.500 64.176 63.200 -0.873 0.000 1.054 140 S HN 0.784 nan 8.310 nan 0.000 0.516 141 S N 0.438 115.903 115.700 -0.392 0.000 2.579 141 S HA 0.563 5.033 4.470 -0.001 0.000 0.272 141 S C -1.801 172.855 174.600 0.092 0.000 1.141 141 S CA -0.726 57.468 58.200 -0.009 0.000 0.843 141 S CB 0.646 63.908 63.200 0.103 0.000 1.122 141 S HN 0.578 nan 8.310 nan 0.000 0.468 142 Y N 0.514 121.051 120.300 0.396 0.000 2.334 142 Y HA 0.648 5.198 4.550 -0.001 0.000 0.328 142 Y C 0.063 176.134 175.900 0.284 0.000 1.130 142 Y CA -0.589 57.730 58.100 0.366 0.000 1.163 142 Y CB 1.059 39.693 38.460 0.289 0.000 1.207 142 Y HN 0.311 nan 8.280 nan 0.000 0.471 143 V N 2.509 122.613 119.914 0.316 0.000 2.709 143 V HA 0.910 5.029 4.120 -0.001 0.000 0.308 143 V C -0.495 175.656 176.094 0.096 0.000 1.062 143 V CA -0.678 61.685 62.300 0.106 0.000 0.901 143 V CB 1.604 33.374 31.823 -0.089 0.000 1.003 143 V HN 0.928 nan 8.190 nan 0.000 0.425 144 A N 2.474 125.318 122.820 0.039 0.000 2.567 144 A HA 0.755 5.074 4.320 -0.001 0.000 0.289 144 A C 0.599 178.179 177.584 -0.006 0.000 1.177 144 A CA 0.298 52.356 52.037 0.036 0.000 0.694 144 A CB 1.627 20.662 19.000 0.058 0.000 1.292 144 A HN 0.958 nan 8.150 nan 0.000 0.425 145 T N -1.924 112.629 114.554 -0.001 0.000 3.065 145 T HA 0.344 4.693 4.350 -0.001 0.000 0.252 145 T C 0.666 175.362 174.700 -0.007 0.000 1.099 145 T CA 1.022 63.114 62.100 -0.013 0.000 1.063 145 T CB -0.586 68.275 68.868 -0.011 0.000 0.948 145 T HN 1.733 nan 8.240 nan 0.000 0.506 146 S N -0.381 115.321 115.700 0.003 0.000 2.588 146 S HA 0.474 4.943 4.470 -0.001 0.000 0.275 146 S C -0.350 174.257 174.600 0.013 0.000 1.130 146 S CA -0.776 57.427 58.200 0.005 0.000 0.855 146 S CB 1.910 65.112 63.200 0.004 0.000 1.116 146 S HN -0.093 nan 8.310 nan 0.000 0.472 147 D N 1.732 122.140 120.400 0.013 0.000 2.178 147 D HA 0.061 4.701 4.640 -0.001 0.000 0.201 147 D C 1.590 177.897 176.300 0.011 0.000 0.980 147 D CA 1.642 55.653 54.000 0.019 0.000 0.842 147 D CB -0.491 40.321 40.800 0.019 0.000 0.948 147 D HN 0.813 nan 8.370 nan 0.000 0.472 148 G N -0.106 108.697 108.800 0.005 0.000 3.518 148 G HA2 0.361 4.320 3.960 -0.001 0.000 0.273 148 G HA3 0.361 4.320 3.960 -0.001 0.000 0.273 148 G C 0.398 175.295 174.900 -0.005 0.000 1.199 148 G CA 0.094 45.193 45.100 -0.002 0.000 0.899 148 G HN 0.288 nan 8.290 nan 0.000 0.533 149 A N 0.491 123.310 122.820 -0.001 0.000 2.531 149 A HA 0.314 4.634 4.320 -0.001 0.000 0.236 149 A C 0.171 177.743 177.584 -0.020 0.000 1.062 149 A CA -0.139 51.898 52.037 -0.000 0.000 0.760 149 A CB 0.351 19.361 19.000 0.017 0.000 0.995 149 A HN 0.220 nan 8.150 nan 0.000 0.501 150 D N 2.480 122.871 120.400 -0.015 0.000 2.402 150 D HA 0.204 4.844 4.640 -0.001 0.000 0.235 150 D C 0.859 177.132 176.300 -0.046 0.000 1.226 150 D CA -0.008 53.974 54.000 -0.030 0.000 0.918 150 D CB -0.039 40.753 40.800 -0.014 0.000 1.043 150 D HN 0.427 nan 8.370 nan 0.000 0.506 151 L N 2.402 123.557 121.223 -0.113 0.000 2.622 151 L HA -0.060 4.280 4.340 -0.001 0.000 0.233 151 L C 1.706 178.501 176.870 -0.124 0.000 1.156 151 L CA 0.574 55.292 54.840 -0.203 0.000 0.866 151 L CB -0.427 41.332 42.059 -0.499 0.000 0.980 151 L HN 0.358 nan 8.230 nan 0.000 0.448 152 S N -1.740 113.916 115.700 -0.072 0.000 2.554 152 S HA 0.209 4.679 4.470 -0.001 0.000 0.226 152 S C 1.102 175.695 174.600 -0.012 0.000 0.980 152 S CA -0.030 58.145 58.200 -0.041 0.000 0.939 152 S CB 0.406 63.578 63.200 -0.045 0.000 0.832 152 S HN 0.282 nan 8.310 nan 0.000 0.486 153 G N 1.953 110.753 108.800 0.000 0.000 3.086 153 G HA2 0.510 4.469 3.960 -0.001 0.000 0.159 153 G HA3 0.510 4.469 3.960 -0.001 0.000 0.159 153 G C -0.195 174.730 174.900 0.042 0.000 1.654 153 G CA -0.860 44.251 45.100 0.019 0.000 1.078 153 G HN 0.440 nan 8.290 nan 0.000 0.558 154 I N 0.835 121.440 120.570 0.059 0.000 2.312 154 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 154 I C -0.654 175.537 176.117 0.123 0.000 1.031 154 I CA -0.205 61.145 61.300 0.084 0.000 1.293 154 I CB 1.590 39.641 38.000 0.084 0.000 1.403 154 I HN -0.143 nan 8.210 nan 0.000 0.484 155 V N 6.519 126.521 119.914 0.146 0.000 2.409 155 V HA 0.547 4.667 4.120 -0.001 0.000 0.291 155 V C 0.450 176.683 176.094 0.232 0.000 1.020 155 V CA -0.722 61.702 62.300 0.207 0.000 0.848 155 V CB 1.524 33.498 31.823 0.251 0.000 0.990 155 V HN 0.805 nan 8.190 nan 0.000 0.430 156 A N 4.100 127.083 122.820 0.272 0.000 2.354 156 A HA 0.891 5.211 4.320 -0.001 0.000 0.269 156 A C 0.239 178.004 177.584 0.302 0.000 1.109 156 A CA 0.246 52.500 52.037 0.362 0.000 0.800 156 A CB 0.694 19.892 19.000 0.331 0.000 1.045 156 A HN 1.546 nan 8.150 nan 0.000 0.489 157 A N 1.607 124.610 122.820 0.304 0.000 2.594 157 A HA 0.610 4.929 4.320 -0.001 0.000 0.295 157 A C -0.459 177.232 177.584 0.178 0.000 1.071 157 A CA -0.564 51.597 52.037 0.206 0.000 0.685 157 A CB 0.777 19.895 19.000 0.197 0.000 1.285 157 A HN 0.970 nan 8.150 nan 0.000 0.405 158 Q N 0.974 120.807 119.800 0.056 0.000 2.337 158 Q HA 0.316 4.656 4.340 -0.001 0.000 0.270 158 Q C -0.103 175.917 176.000 0.034 0.000 1.002 158 Q CA 0.216 56.015 55.803 -0.005 0.000 0.888 158 Q CB 0.408 28.992 28.738 -0.257 0.000 1.222 158 Q HN 0.736 nan 8.270 nan 0.000 0.400 159 T N 2.966 117.573 114.554 0.088 0.000 2.937 159 T HA 0.187 4.537 4.350 -0.001 0.000 0.316 159 T C 0.512 175.362 174.700 0.250 0.000 1.079 159 T CA 0.636 62.815 62.100 0.131 0.000 1.131 159 T CB 0.427 69.370 68.868 0.125 0.000 1.000 159 T HN 0.962 nan 8.240 nan 0.000 0.549 160 A N 1.386 124.333 122.820 0.211 0.000 2.822 160 A HA -0.119 4.200 4.320 -0.001 0.000 0.287 160 A C 0.787 178.617 177.584 0.411 0.000 1.479 160 A CA 1.040 53.235 52.037 0.263 0.000 0.779 160 A CB -2.491 16.621 19.000 0.186 0.000 1.022 160 A HN 1.295 nan 8.150 nan 0.000 0.532 161 T N -3.202 111.498 114.554 0.243 0.000 2.907 161 T HA 0.731 5.080 4.350 -0.001 0.000 0.290 161 T C 1.417 176.188 174.700 0.118 0.000 1.066 161 T CA -0.410 61.789 62.100 0.166 0.000 1.012 161 T CB 1.275 70.114 68.868 -0.047 0.000 1.184 161 T HN 1.231 nan 8.240 nan 0.000 0.522 162 I N -1.322 119.297 120.570 0.081 0.000 2.493 162 I HA -0.109 4.061 4.170 -0.001 0.000 0.254 162 I C 2.078 178.281 176.117 0.144 0.000 1.160 162 I CA 1.055 62.410 61.300 0.093 0.000 1.445 162 I CB -0.672 37.356 38.000 0.046 0.000 1.086 162 I HN 0.482 nan 8.210 nan 0.000 0.433 163 Q N 2.020 121.871 119.800 0.085 0.000 2.046 163 Q HA -0.002 4.337 4.340 -0.001 0.000 0.200 163 Q C 2.574 178.775 176.000 0.334 0.000 0.975 163 Q CA 2.286 58.211 55.803 0.203 0.000 0.836 163 Q CB -0.534 28.152 28.738 -0.087 0.000 0.896 163 Q HN 0.676 nan 8.270 nan 0.000 0.428 164 A N 0.487 123.422 122.820 0.192 0.000 1.908 164 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 164 A C 2.312 179.996 177.584 0.167 0.000 1.181 164 A CA 1.777 53.917 52.037 0.172 0.000 0.627 164 A CB -1.434 17.637 19.000 0.118 0.000 0.818 164 A HN 0.469 nan 8.150 nan 0.000 0.445 165 G N -1.790 107.107 108.800 0.162 0.000 2.440 165 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 165 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 165 G C 1.571 176.563 174.900 0.154 0.000 1.154 165 G CA 1.330 46.511 45.100 0.136 0.000 0.767 165 G HN 0.632 nan 8.290 nan 0.000 0.552 166 Y N 0.964 121.323 120.300 0.100 0.000 2.200 166 Y HA -0.074 4.476 4.550 -0.001 0.000 0.290 166 Y C 2.590 178.489 175.900 -0.002 0.000 1.137 166 Y CA 1.160 59.302 58.100 0.070 0.000 1.163 166 Y CB 0.032 38.593 38.460 0.169 0.000 0.988 166 Y HN 0.091 nan 8.280 nan 0.000 0.518 167 I N 0.503 121.181 120.570 0.179 0.000 2.315 167 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 167 I C 2.633 178.742 176.117 -0.014 0.000 1.117 167 I CA 1.432 62.759 61.300 0.045 0.000 1.404 167 I CB -1.974 36.109 38.000 0.138 0.000 1.071 167 I HN 0.377 nan 8.210 nan 0.000 0.419 168 A N 0.391 123.223 122.820 0.019 0.000 1.933 168 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 168 A C 2.356 179.915 177.584 -0.041 0.000 1.175 168 A CA 1.704 53.741 52.037 0.000 0.000 0.628 168 A CB -0.621 18.391 19.000 0.021 0.000 0.814 168 A HN 0.515 nan 8.150 nan 0.000 0.444 169 E N 0.685 120.840 120.200 -0.076 0.000 2.208 169 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 169 E C 1.185 177.689 176.600 -0.161 0.000 0.988 169 E CA 0.645 56.978 56.400 -0.111 0.000 0.828 169 E CB -0.094 29.534 29.700 -0.121 0.000 0.763 169 E HN 0.696 nan 8.360 nan 0.000 0.478 170 S N -1.389 114.176 115.700 -0.225 0.000 2.634 170 S HA 0.229 4.699 4.470 -0.001 0.000 0.261 170 S C 1.348 175.878 174.600 -0.117 0.000 1.271 170 S CA -0.279 57.785 58.200 -0.226 0.000 0.985 170 S CB 1.328 64.357 63.200 -0.285 0.000 0.968 170 S HN 0.156 nan 8.310 nan 0.000 0.568 171 G N 0.058 108.801 108.800 -0.094 0.000 2.484 171 G HA2 0.306 4.265 3.960 -0.001 0.000 0.218 171 G HA3 0.306 4.265 3.960 -0.001 0.000 0.218 171 G C 0.689 175.567 174.900 -0.037 0.000 1.130 171 G CA 0.295 45.361 45.100 -0.057 0.000 0.784 171 G HN 1.228 nan 8.290 nan 0.000 0.543 172 A N -0.032 122.768 122.820 -0.033 0.000 2.536 172 A HA 0.435 4.754 4.320 -0.001 0.000 0.234 172 A C 0.585 178.174 177.584 0.008 0.000 1.076 172 A CA 0.398 52.435 52.037 -0.001 0.000 0.769 172 A CB 0.038 19.057 19.000 0.032 0.000 1.020 172 A HN 0.150 nan 8.150 nan 0.000 0.508 173 T N 2.029 116.598 114.554 0.024 0.000 2.749 173 T HA 0.390 4.739 4.350 -0.001 0.000 0.295 173 T C -0.110 174.619 174.700 0.048 0.000 0.936 173 T CA -0.055 62.061 62.100 0.027 0.000 1.060 173 T CB 0.302 69.185 68.868 0.025 0.000 0.904 173 T HN 0.533 nan 8.240 nan 0.000 0.500 174 L N 6.037 127.283 121.223 0.038 0.000 2.290 174 L HA 0.651 4.990 4.340 -0.001 0.000 0.284 174 L C -0.444 176.442 176.870 0.027 0.000 1.078 174 L CA -0.243 54.630 54.840 0.054 0.000 0.815 174 L CB 0.911 42.997 42.059 0.044 0.000 1.162 174 L HN 0.414 nan 8.230 nan 0.000 0.435 175 V N 6.006 125.945 119.914 0.042 0.000 2.448 175 V HA 0.504 4.623 4.120 -0.001 0.000 0.295 175 V C -0.358 175.640 176.094 -0.160 0.000 1.025 175 V CA -0.400 61.854 62.300 -0.077 0.000 0.859 175 V CB 1.675 33.462 31.823 -0.059 0.000 0.988 175 V HN 0.931 nan 8.190 nan 0.000 0.431 176 E N 5.617 125.637 120.200 -0.300 0.000 2.216 176 E HA 0.509 4.859 4.350 -0.001 0.000 0.279 176 E C -1.587 174.681 176.600 -0.553 0.000 0.997 176 E CA -0.231 56.028 56.400 -0.236 0.000 0.817 176 E CB 1.908 31.546 29.700 -0.102 0.000 1.096 176 E HN 0.618 nan 8.360 nan 0.000 0.393 177 F N 0.011 119.982 119.950 0.034 0.000 2.563 177 F HA 0.356 4.882 4.527 -0.001 0.000 0.316 177 F C 0.965 176.780 175.800 0.025 0.000 1.076 177 F CA -0.738 57.279 58.000 0.029 0.000 0.921 177 F CB 1.568 40.582 39.000 0.024 0.000 1.209 177 F HN 0.571 nan 8.300 nan 0.000 0.462 178 A N 0.614 123.558 122.820 0.206 0.000 1.972 178 A HA 0.040 4.359 4.320 -0.001 0.000 0.219 178 A C 0.984 178.641 177.584 0.122 0.000 1.169 178 A CA 1.840 53.967 52.037 0.150 0.000 0.635 178 A CB -0.763 18.314 19.000 0.128 0.000 0.810 178 A HN 0.730 nan 8.150 nan 0.000 0.446 179 T N -6.128 108.491 114.554 0.109 0.000 2.916 179 T HA 0.570 4.919 4.350 -0.001 0.000 0.292 179 T C -2.480 172.204 174.700 -0.027 0.000 1.055 179 T CA -1.677 60.440 62.100 0.028 0.000 1.009 179 T CB 1.968 70.871 68.868 0.058 0.000 1.118 179 T HN -0.110 nan 8.240 nan 0.000 0.497 180 P HA -0.015 nan 4.420 nan 0.000 0.216 180 P C 1.417 178.761 177.300 0.073 0.000 1.153 180 P CA 0.774 63.786 63.100 -0.146 0.000 0.848 180 P CB 0.147 31.620 31.700 -0.379 0.000 0.787 181 E N 0.578 120.841 120.200 0.105 0.000 2.118 181 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 181 E C 1.770 178.363 176.600 -0.013 0.000 0.992 181 E CA 1.524 57.979 56.400 0.091 0.000 0.804 181 E CB -0.732 29.014 29.700 0.077 0.000 0.741 181 E HN 0.261 nan 8.360 nan 0.000 0.458 182 E N -0.809 119.363 120.200 -0.047 0.000 2.153 182 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 182 E C 2.012 178.294 176.600 -0.530 0.000 0.988 182 E CA 1.695 57.978 56.400 -0.195 0.000 0.811 182 E CB -0.210 29.467 29.700 -0.038 0.000 0.746 182 E HN 0.534 nan 8.360 nan 0.000 0.466 183 T N -0.287 114.065 114.554 -0.337 0.000 2.788 183 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 183 T C 1.854 176.436 174.700 -0.196 0.000 1.044 183 T CA 0.712 62.622 62.100 -0.317 0.000 1.139 183 T CB -0.114 68.753 68.868 -0.002 0.000 0.867 183 T HN -0.033 nan 8.240 nan 0.000 0.454 184 I N 2.574 123.092 120.570 -0.087 0.000 2.252 184 I HA 0.061 4.230 4.170 -0.001 0.000 0.245 184 I C 3.186 179.239 176.117 -0.107 0.000 1.102 184 I CA 1.009 62.274 61.300 -0.059 0.000 1.385 184 I CB -1.883 36.105 38.000 -0.021 0.000 1.064 184 I HN 0.385 nan 8.210 nan 0.000 0.414 185 A N 1.060 123.796 122.820 -0.140 0.000 1.940 185 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 185 A C 2.552 180.040 177.584 -0.160 0.000 1.176 185 A CA 2.034 53.991 52.037 -0.133 0.000 0.631 185 A CB -0.766 18.161 19.000 -0.123 0.000 0.814 185 A HN 0.417 nan 8.150 nan 0.000 0.446 186 A N -0.759 121.889 122.820 -0.288 0.000 1.972 186 A HA 0.050 4.370 4.320 -0.001 0.000 0.219 186 A C 2.210 179.744 177.584 -0.083 0.000 1.169 186 A CA 1.731 53.628 52.037 -0.234 0.000 0.635 186 A CB -0.687 18.033 19.000 -0.467 0.000 0.810 186 A HN 0.360 nan 8.150 nan 0.000 0.446 187 V N -0.409 119.460 119.914 -0.075 0.000 2.283 187 V HA -0.175 3.944 4.120 -0.001 0.000 0.243 187 V C 2.586 178.665 176.094 -0.025 0.000 1.039 187 V CA 1.957 64.244 62.300 -0.021 0.000 1.016 187 V CB -0.721 31.096 31.823 -0.009 0.000 0.650 187 V HN 0.576 nan 8.190 nan 0.000 0.449 188 R N 1.256 121.729 120.500 -0.044 0.000 2.091 188 R HA -0.207 4.132 4.340 -0.001 0.000 0.238 188 R C 1.921 178.205 176.300 -0.027 0.000 1.136 188 R CA 2.033 58.110 56.100 -0.039 0.000 0.959 188 R CB -0.304 29.967 30.300 -0.048 0.000 0.856 188 R HN 0.777 nan 8.270 nan 0.000 0.437 189 N N -1.017 117.666 118.700 -0.027 0.000 2.398 189 N HA 0.027 4.766 4.740 -0.001 0.000 0.188 189 N C 0.857 176.367 175.510 0.001 0.000 1.122 189 N CA 0.970 54.012 53.050 -0.013 0.000 0.866 189 N CB 0.578 39.057 38.487 -0.014 0.000 0.970 189 N HN 0.295 nan 8.380 nan 0.000 0.462 190 G N 0.456 109.258 108.800 0.004 0.000 2.184 190 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.264 190 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.264 190 G C 0.629 175.549 174.900 0.033 0.000 0.975 190 G CA 0.488 45.598 45.100 0.017 0.000 0.642 190 G HN 0.584 nan 8.290 nan 0.000 0.536 191 E N 0.210 120.435 120.200 0.041 0.000 2.268 191 E HA 0.336 4.685 4.350 -0.001 0.000 0.195 191 E C 1.169 177.829 176.600 0.100 0.000 0.995 191 E CA 1.196 57.642 56.400 0.076 0.000 0.836 191 E CB -0.071 29.692 29.700 0.105 0.000 0.763 191 E HN 1.184 nan 8.360 nan 0.000 0.491 192 A N 0.316 123.187 122.820 0.086 0.000 2.475 192 A HA 0.258 4.578 4.320 -0.001 0.000 0.301 192 A C -0.133 177.499 177.584 0.080 0.000 1.059 192 A CA -0.633 51.468 52.037 0.107 0.000 0.710 192 A CB 1.515 20.609 19.000 0.156 0.000 1.288 192 A HN 0.095 nan 8.150 nan 0.000 0.408 193 D N 0.581 121.031 120.400 0.083 0.000 2.178 193 D HA 0.175 4.815 4.640 -0.001 0.000 0.201 193 D C 0.865 177.216 176.300 0.086 0.000 0.980 193 D CA 2.211 56.252 54.000 0.068 0.000 0.842 193 D CB 0.263 41.096 40.800 0.056 0.000 0.948 193 D HN 0.837 nan 8.370 nan 0.000 0.472 194 A N -0.507 122.391 122.820 0.131 0.000 2.586 194 A HA 0.494 4.814 4.320 -0.001 0.000 0.290 194 A C -1.643 176.071 177.584 0.217 0.000 1.086 194 A CA -0.568 51.575 52.037 0.177 0.000 0.665 194 A CB 1.715 20.861 19.000 0.243 0.000 1.279 194 A HN -0.053 nan 8.150 nan 0.000 0.423 195 V N 0.342 120.392 119.914 0.227 0.000 2.628 195 V HA 0.828 4.947 4.120 -0.001 0.000 0.306 195 V C -1.670 174.593 176.094 0.280 0.000 1.045 195 V CA -0.711 61.721 62.300 0.221 0.000 0.905 195 V CB 1.506 33.407 31.823 0.131 0.000 0.997 195 V HN 1.164 nan 8.190 nan 0.000 0.436 196 F N 6.434 126.404 119.950 0.033 0.000 2.449 196 F HA 0.892 5.418 4.527 -0.001 0.000 0.342 196 F C 0.012 175.764 175.800 -0.080 0.000 1.127 196 F CA 0.135 58.036 58.000 -0.166 0.000 0.975 196 F CB 1.179 39.999 39.000 -0.301 0.000 1.146 196 F HN 0.895 nan 8.300 nan 0.000 0.444 197 A N 4.041 126.572 122.820 -0.482 0.000 2.557 197 A HA 0.434 4.753 4.320 -0.001 0.000 0.292 197 A C -1.573 175.827 177.584 -0.307 0.000 1.139 197 A CA -0.907 50.952 52.037 -0.296 0.000 0.665 197 A CB 0.657 19.686 19.000 0.049 0.000 1.285 197 A HN 0.638 nan 8.150 nan 0.000 0.433 198 D N -0.237 120.099 120.400 -0.106 0.000 2.458 198 D HA 0.216 4.855 4.640 -0.001 0.000 0.243 198 D C 1.238 177.592 176.300 0.089 0.000 1.146 198 D CA 0.162 54.145 54.000 -0.029 0.000 0.877 198 D CB 0.680 41.550 40.800 0.117 0.000 1.176 198 D HN 0.527 nan 8.370 nan 0.000 0.461 199 R N 2.472 122.978 120.500 0.009 0.000 2.081 199 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 199 R C 0.720 177.098 176.300 0.130 0.000 1.131 199 R CA 1.523 57.656 56.100 0.055 0.000 0.960 199 R CB 0.075 30.319 30.300 -0.094 0.000 0.856 199 R HN 0.560 nan 8.270 nan 0.000 0.436 200 D N -0.716 119.753 120.400 0.115 0.000 2.264 200 D HA -0.162 4.478 4.640 -0.001 0.000 0.208 200 D C 1.353 177.773 176.300 0.200 0.000 0.966 200 D CA 0.792 54.875 54.000 0.138 0.000 0.864 200 D CB -0.195 40.629 40.800 0.041 0.000 0.933 200 D HN 0.322 nan 8.370 nan 0.000 0.499 201 Y N 1.097 121.485 120.300 0.148 0.000 2.220 201 Y HA -0.044 4.506 4.550 -0.001 0.000 0.291 201 Y C 1.913 177.852 175.900 0.065 0.000 1.129 201 Y CA 1.184 59.336 58.100 0.087 0.000 1.161 201 Y CB -0.321 38.225 38.460 0.142 0.000 0.997 201 Y HN -0.105 nan 8.280 nan 0.000 0.522 202 L N -1.258 119.979 121.223 0.023 0.000 2.156 202 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 202 L C 2.356 179.198 176.870 -0.048 0.000 1.095 202 L CA 0.590 55.378 54.840 -0.087 0.000 0.770 202 L CB -0.661 41.463 42.059 0.108 0.000 0.914 202 L HN 0.078 nan 8.230 nan 0.000 0.439 203 V N 0.708 120.726 119.914 0.173 0.000 2.252 203 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 203 V C -0.108 175.983 176.094 -0.004 0.000 1.056 203 V CA 2.322 64.743 62.300 0.202 0.000 1.022 203 V CB -1.522 30.412 31.823 0.186 0.000 0.641 203 V HN 0.366 nan 8.190 nan 0.000 0.445 204 P HA -0.061 nan 4.420 nan 0.000 0.219 204 P C 1.776 178.975 177.300 -0.169 0.000 1.150 204 P CA 1.321 64.350 63.100 -0.118 0.000 0.814 204 P CB -0.016 31.601 31.700 -0.139 0.000 0.787 205 I N -1.180 119.243 120.570 -0.245 0.000 2.202 205 I HA -0.197 3.972 4.170 -0.001 0.000 0.242 205 I C 2.168 178.145 176.117 -0.234 0.000 1.091 205 I CA 1.262 62.400 61.300 -0.269 0.000 1.368 205 I CB -0.655 37.116 38.000 -0.382 0.000 1.058 205 I HN -0.181 nan 8.210 nan 0.000 0.410 206 V N 1.118 120.862 119.914 -0.284 0.000 2.287 206 V HA -0.326 3.794 4.120 -0.001 0.000 0.248 206 V C 2.702 178.696 176.094 -0.166 0.000 1.053 206 V CA 2.104 64.228 62.300 -0.293 0.000 1.027 206 V CB -1.001 30.515 31.823 -0.511 0.000 0.646 206 V HN 0.515 nan 8.190 nan 0.000 0.447 207 A N -0.645 122.105 122.820 -0.117 0.000 2.019 207 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 207 A C 2.085 179.619 177.584 -0.084 0.000 1.164 207 A CA 1.847 53.838 52.037 -0.076 0.000 0.644 207 A CB -0.414 18.555 19.000 -0.052 0.000 0.805 207 A HN 0.658 nan 8.150 nan 0.000 0.449 208 E N -0.088 120.049 120.200 -0.104 0.000 2.442 208 E HA -0.040 4.309 4.350 -0.001 0.000 0.195 208 E C 1.822 178.368 176.600 -0.090 0.000 1.030 208 E CA 0.627 56.970 56.400 -0.096 0.000 0.869 208 E CB 0.055 29.688 29.700 -0.112 0.000 0.857 208 E HN 0.752 nan 8.360 nan 0.000 0.505 209 S N -0.285 115.355 115.700 -0.099 0.000 2.603 209 S HA 0.064 4.533 4.470 -0.001 0.000 0.220 209 S C 1.635 176.193 174.600 -0.069 0.000 0.967 209 S CA 0.268 58.413 58.200 -0.091 0.000 0.920 209 S CB -0.017 63.116 63.200 -0.111 0.000 0.773 209 S HN 0.273 nan 8.310 nan 0.000 0.529 210 G N 1.031 109.794 108.800 -0.062 0.000 2.356 210 G HA2 0.055 4.014 3.960 -0.001 0.000 0.296 210 G HA3 0.055 4.014 3.960 -0.001 0.000 0.296 210 G C 1.092 175.965 174.900 -0.044 0.000 1.022 210 G CA 0.389 45.461 45.100 -0.048 0.000 0.961 210 G HN 1.827 nan 8.290 nan 0.000 0.510 211 G N -1.256 107.514 108.800 -0.050 0.000 2.184 211 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.264 211 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.264 211 G C 0.964 175.836 174.900 -0.047 0.000 0.975 211 G CA 1.083 46.157 45.100 -0.044 0.000 0.642 211 G HN 0.720 nan 8.290 nan 0.000 0.536 212 E N -0.418 119.749 120.200 -0.054 0.000 2.347 212 E HA 0.150 4.499 4.350 -0.001 0.000 0.196 212 E C 1.225 177.788 176.600 -0.062 0.000 1.008 212 E CA 0.675 57.044 56.400 -0.051 0.000 0.852 212 E CB 0.241 29.912 29.700 -0.049 0.000 0.783 212 E HN 0.627 nan 8.360 nan 0.000 0.505 213 L N 0.897 122.067 121.223 -0.089 0.000 2.388 213 L HA 0.499 4.839 4.340 -0.001 0.000 0.264 213 L C -0.135 176.645 176.870 -0.152 0.000 0.998 213 L CA -0.705 54.064 54.840 -0.119 0.000 0.817 213 L CB 1.808 43.771 42.059 -0.159 0.000 1.338 213 L HN -0.103 nan 8.230 nan 0.000 0.414 214 M N 0.369 119.877 119.600 -0.154 0.000 2.520 214 M HA 0.518 4.997 4.480 -0.001 0.000 0.280 214 M C -1.644 174.571 176.300 -0.142 0.000 1.232 214 M CA -0.616 54.594 55.300 -0.151 0.000 0.892 214 M CB 2.187 34.767 32.600 -0.034 0.000 1.728 214 M HN 0.201 nan 8.290 nan 0.000 0.475 215 F N 2.039 122.009 119.950 0.032 0.000 2.529 215 F HA 0.458 4.984 4.527 -0.001 0.000 0.365 215 F C 0.587 176.428 175.800 0.069 0.000 1.102 215 F CA -0.265 57.771 58.000 0.060 0.000 1.271 215 F CB 1.080 40.108 39.000 0.046 0.000 1.120 215 F HN 0.460 nan 8.300 nan 0.000 0.579 216 V N 0.758 120.862 119.914 0.316 0.000 2.962 216 V HA 1.000 5.120 4.120 -0.001 0.000 0.313 216 V C 0.072 176.286 176.094 0.200 0.000 1.099 216 V CA -0.373 62.043 62.300 0.192 0.000 0.971 216 V CB 0.897 32.788 31.823 0.114 0.000 1.028 216 V HN 1.249 nan 8.190 nan 0.000 0.430 217 G N 2.226 111.088 108.800 0.103 0.000 2.598 217 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.244 217 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.244 217 G C -0.788 174.192 174.900 0.134 0.000 1.302 217 G CA 0.283 45.430 45.100 0.079 0.000 0.903 217 G HN 1.120 nan 8.290 nan 0.000 0.575 218 D N 0.797 121.292 120.400 0.159 0.000 2.269 218 D HA 0.463 5.102 4.640 -0.001 0.000 0.244 218 D C -0.393 176.006 176.300 0.165 0.000 0.992 218 D CA -0.579 53.494 54.000 0.121 0.000 0.894 218 D CB 1.185 42.038 40.800 0.088 0.000 1.248 218 D HN 0.361 nan 8.370 nan 0.000 0.468 219 D N 0.254 120.692 120.400 0.063 0.000 2.419 219 D HA 0.123 4.763 4.640 -0.001 0.000 0.236 219 D C -0.246 176.082 176.300 0.047 0.000 1.165 219 D CA 0.333 54.346 54.000 0.021 0.000 0.882 219 D CB 0.996 41.756 40.800 -0.067 0.000 1.201 219 D HN -0.070 nan 8.370 nan 0.000 0.443 220 V N 3.184 123.107 119.914 0.015 0.000 2.531 220 V HA 0.314 4.433 4.120 -0.001 0.000 0.301 220 V C -2.384 173.666 176.094 -0.073 0.000 1.034 220 V CA -1.682 60.609 62.300 -0.014 0.000 0.865 220 V CB 2.035 33.815 31.823 -0.072 0.000 0.995 220 V HN 0.401 nan 8.190 nan 0.000 0.424 221 P HA 0.511 nan 4.420 nan 0.000 0.282 221 P C -1.055 176.212 177.300 -0.055 0.000 1.262 221 P CA -0.123 62.941 63.100 -0.060 0.000 0.773 221 P CB 0.687 32.365 31.700 -0.036 0.000 0.879 222 L N 3.032 124.208 121.223 -0.079 0.000 2.464 222 L HA 0.735 5.075 4.340 -0.001 0.000 0.266 222 L C 0.444 177.274 176.870 -0.066 0.000 0.965 222 L CA -0.432 54.376 54.840 -0.053 0.000 0.833 222 L CB 2.074 44.094 42.059 -0.066 0.000 1.296 222 L HN 0.694 nan 8.230 nan 0.000 0.405 223 G N 1.626 110.398 108.800 -0.047 0.000 2.746 223 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.685 223 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.685 223 G C 0.315 175.156 174.900 -0.097 0.000 1.350 223 G CA -0.294 44.761 45.100 -0.075 0.000 0.837 223 G HN 1.006 nan 8.290 nan 0.000 0.564 224 G N -0.280 108.438 108.800 -0.136 0.000 3.448 224 G HA2 0.708 4.667 3.960 -0.001 0.000 0.261 224 G HA3 0.708 4.667 3.960 -0.001 0.000 0.261 224 G C 1.238 176.054 174.900 -0.140 0.000 1.173 224 G CA 1.450 46.470 45.100 -0.134 0.000 0.835 224 G HN 2.590 nan 8.290 nan 0.000 0.534 225 G N -1.097 107.615 108.800 -0.147 0.000 2.712 225 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.686 225 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.686 225 G C -0.394 174.377 174.900 -0.216 0.000 1.321 225 G CA -0.572 44.435 45.100 -0.155 0.000 0.813 225 G HN 0.718 nan 8.290 nan 0.000 0.599 226 V N 1.649 121.404 119.914 -0.266 0.000 2.614 226 V HA 0.693 4.812 4.120 -0.001 0.000 0.291 226 V C 1.327 177.078 176.094 -0.572 0.000 1.049 226 V CA 1.063 63.146 62.300 -0.362 0.000 1.038 226 V CB 0.984 32.600 31.823 -0.344 0.000 0.980 226 V HN 1.785 nan 8.190 nan 0.000 0.481 227 G N 3.650 112.286 108.800 -0.272 0.000 2.694 227 G HA2 0.660 4.620 3.960 -0.001 0.000 0.290 227 G HA3 0.660 4.620 3.960 -0.001 0.000 0.290 227 G C -1.102 174.069 174.900 0.450 0.000 1.386 227 G CA -1.086 44.038 45.100 0.040 0.000 0.872 227 G HN 0.518 nan 8.290 nan 0.000 0.475 228 M N 0.727 120.640 119.600 0.522 0.000 2.235 228 M HA 0.444 4.924 4.480 -0.001 0.000 0.351 228 M C 0.743 177.153 176.300 0.184 0.000 1.178 228 M CA -0.259 55.228 55.300 0.312 0.000 1.143 228 M CB 1.451 34.073 32.600 0.036 0.000 1.530 228 M HN 0.542 nan 8.290 nan 0.000 0.461 229 G N 2.931 111.733 108.800 0.003 0.000 2.371 229 G HA2 0.721 4.681 3.960 -0.001 0.000 0.326 229 G HA3 0.721 4.681 3.960 -0.001 0.000 0.326 229 G C -1.246 173.537 174.900 -0.195 0.000 1.127 229 G CA -0.449 44.472 45.100 -0.299 0.000 0.885 229 G HN 0.535 nan 8.290 nan 0.000 0.477 230 L N 0.168 121.263 121.223 -0.214 0.000 2.403 230 L HA 0.549 4.888 4.340 -0.001 0.000 0.253 230 L C 0.496 177.283 176.870 -0.138 0.000 1.045 230 L CA -0.967 53.797 54.840 -0.126 0.000 0.845 230 L CB 1.938 43.965 42.059 -0.054 0.000 1.447 230 L HN 0.496 nan 8.230 nan 0.000 0.411 231 R N 0.407 120.846 120.500 -0.102 0.000 2.679 231 R HA 0.078 4.418 4.340 -0.001 0.000 0.268 231 R C 0.500 176.753 176.300 -0.077 0.000 1.044 231 R CA -0.076 55.965 56.100 -0.099 0.000 1.105 231 R CB 0.412 30.660 30.300 -0.087 0.000 0.989 231 R HN 0.607 nan 8.270 nan 0.000 0.447 232 E N 0.387 120.543 120.200 -0.073 0.000 2.338 232 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 232 E C 1.003 177.583 176.600 -0.033 0.000 1.007 232 E CA 1.281 57.651 56.400 -0.050 0.000 0.849 232 E CB 0.171 29.845 29.700 -0.044 0.000 0.774 232 E HN 0.569 nan 8.360 nan 0.000 0.506 233 S N 0.033 115.711 115.700 -0.037 0.000 2.605 233 S HA 0.052 4.521 4.470 -0.001 0.000 0.217 233 S C 0.608 175.195 174.600 -0.021 0.000 0.958 233 S CA -0.113 58.071 58.200 -0.027 0.000 0.919 233 S CB 0.361 63.541 63.200 -0.032 0.000 0.780 233 S HN -0.015 nan 8.310 nan 0.000 0.507 234 D N 1.485 121.874 120.400 -0.019 0.000 2.894 234 D HA 0.327 4.966 4.640 -0.001 0.000 0.273 234 D C 1.437 177.744 176.300 0.012 0.000 1.328 234 D CA -0.092 53.905 54.000 -0.005 0.000 0.845 234 D CB 0.428 41.226 40.800 -0.003 0.000 1.072 234 D HN 0.461 nan 8.370 nan 0.000 0.484 235 G N 0.677 109.481 108.800 0.008 0.000 2.450 235 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 235 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 235 G C 1.370 176.283 174.900 0.022 0.000 1.130 235 G CA 0.545 45.655 45.100 0.018 0.000 0.760 235 G HN 0.350 nan 8.290 nan 0.000 0.557 236 E N -0.396 119.810 120.200 0.010 0.000 2.047 236 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 236 E C 2.362 178.963 176.600 0.002 0.000 0.987 236 E CA 0.666 57.066 56.400 0.001 0.000 0.799 236 E CB -0.232 29.462 29.700 -0.010 0.000 0.752 236 E HN 0.260 nan 8.360 nan 0.000 0.449 237 L N 1.591 122.825 121.223 0.018 0.000 2.042 237 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 237 L C 2.487 179.443 176.870 0.145 0.000 1.076 237 L CA 1.948 56.815 54.840 0.046 0.000 0.749 237 L CB -0.518 41.596 42.059 0.093 0.000 0.893 237 L HN 0.072 nan 8.230 nan 0.000 0.432 238 R N -0.890 119.696 120.500 0.144 0.000 2.081 238 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 238 R C 2.188 178.578 176.300 0.150 0.000 1.131 238 R CA 1.387 57.596 56.100 0.182 0.000 0.960 238 R CB -0.769 29.594 30.300 0.105 0.000 0.856 238 R HN 0.499 nan 8.270 nan 0.000 0.436 239 G N 0.815 109.660 108.800 0.075 0.000 2.418 239 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 239 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 239 G C 1.215 176.123 174.900 0.013 0.000 1.158 239 G CA 0.832 45.958 45.100 0.044 0.000 0.771 239 G HN 0.320 nan 8.290 nan 0.000 0.545 240 K N -0.440 119.932 120.400 -0.047 0.000 2.057 240 K HA -0.014 4.306 4.320 -0.001 0.000 0.207 240 K C 2.195 178.679 176.600 -0.193 0.000 1.049 240 K CA 1.189 57.376 56.287 -0.166 0.000 0.931 240 K CB -0.322 31.997 32.500 -0.301 0.000 0.714 240 K HN 0.383 nan 8.250 nan 0.000 0.440 241 F N 1.478 121.427 119.950 -0.002 0.000 2.186 241 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 241 F C 2.193 178.006 175.800 0.021 0.000 1.090 241 F CA 0.953 58.956 58.000 0.004 0.000 1.307 241 F CB -0.093 38.913 39.000 0.009 0.000 1.019 241 F HN 0.050 nan 8.300 nan 0.000 0.489 242 D N 0.201 120.721 120.400 0.199 0.000 2.117 242 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 242 D C 2.330 178.675 176.300 0.076 0.000 0.987 242 D CA 1.413 55.492 54.000 0.132 0.000 0.829 242 D CB -0.407 40.456 40.800 0.104 0.000 0.961 242 D HN 0.237 nan 8.370 nan 0.000 0.460 243 A N 0.961 123.805 122.820 0.041 0.000 1.933 243 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 243 A C 2.313 179.904 177.584 0.012 0.000 1.175 243 A CA 2.206 54.251 52.037 0.012 0.000 0.628 243 A CB -0.607 18.386 19.000 -0.012 0.000 0.814 243 A HN 0.246 nan 8.150 nan 0.000 0.444 244 A N -0.032 122.795 122.820 0.013 0.000 1.898 244 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 244 A C 2.109 179.724 177.584 0.052 0.000 1.181 244 A CA 1.479 53.529 52.037 0.022 0.000 0.620 244 A CB -0.599 18.408 19.000 0.011 0.000 0.819 244 A HN 0.493 nan 8.150 nan 0.000 0.442 245 I N -0.499 120.122 120.570 0.085 0.000 2.179 245 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 245 I C 2.624 178.752 176.117 0.018 0.000 1.088 245 I CA 1.781 63.125 61.300 0.074 0.000 1.357 245 I CB -0.710 37.360 38.000 0.118 0.000 1.051 245 I HN 0.243 nan 8.210 nan 0.000 0.409 246 T N 0.285 114.846 114.554 0.012 0.000 2.684 246 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 246 T C 2.116 176.812 174.700 -0.007 0.000 1.036 246 T CA 1.991 64.083 62.100 -0.013 0.000 1.148 246 T CB -0.414 68.454 68.868 -0.000 0.000 0.863 246 T HN 0.579 nan 8.240 nan 0.000 0.436 247 S N 1.588 117.292 115.700 0.006 0.000 2.383 247 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 247 S C 2.111 176.722 174.600 0.019 0.000 1.030 247 S CA 1.336 59.542 58.200 0.011 0.000 1.002 247 S CB -0.633 62.573 63.200 0.009 0.000 0.829 247 S HN 0.463 nan 8.310 nan 0.000 0.467 248 M N 0.778 120.393 119.600 0.025 0.000 2.319 248 M HA 0.067 4.547 4.480 -0.001 0.000 0.265 248 M C 2.332 178.658 176.300 0.043 0.000 1.068 248 M CA 1.099 56.426 55.300 0.044 0.000 1.118 248 M CB -0.258 32.379 32.600 0.062 0.000 1.395 248 M HN 0.322 nan 8.290 nan 0.000 0.435 249 K N 0.447 120.843 120.400 -0.005 0.000 2.062 249 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 249 K C 1.748 178.357 176.600 0.015 0.000 1.051 249 K CA 1.173 57.439 56.287 -0.034 0.000 0.941 249 K CB -0.052 32.343 32.500 -0.175 0.000 0.719 249 K HN 0.388 nan 8.250 nan 0.000 0.440 250 E N 0.893 121.100 120.200 0.011 0.000 2.150 250 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 250 E C 1.153 177.773 176.600 0.033 0.000 0.985 250 E CA 1.380 57.793 56.400 0.022 0.000 0.814 250 E CB 0.075 29.784 29.700 0.014 0.000 0.752 250 E HN 0.401 nan 8.360 nan 0.000 0.466 251 D N -1.439 118.984 120.400 0.038 0.000 2.349 251 D HA 0.059 4.699 4.640 -0.001 0.000 0.214 251 D C 1.228 177.562 176.300 0.056 0.000 1.063 251 D CA 0.656 54.681 54.000 0.042 0.000 0.847 251 D CB 0.481 41.303 40.800 0.036 0.000 0.933 251 D HN 0.173 nan 8.370 nan 0.000 0.513 252 G N 0.302 109.144 108.800 0.071 0.000 2.179 252 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.260 252 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.260 252 G C 1.251 176.216 174.900 0.108 0.000 0.977 252 G CA 1.067 46.222 45.100 0.092 0.000 0.641 252 G HN 0.577 nan 8.290 nan 0.000 0.533 253 T N -1.385 113.229 114.554 0.100 0.000 2.915 253 T HA 0.124 4.473 4.350 -0.001 0.000 0.269 253 T C 2.256 177.053 174.700 0.161 0.000 1.071 253 T CA 1.646 63.813 62.100 0.112 0.000 1.132 253 T CB -0.013 68.907 68.868 0.087 0.000 0.878 253 T HN 0.671 nan 8.240 nan 0.000 0.479 254 L N 2.021 123.353 121.223 0.182 0.000 2.044 254 L HA 0.130 4.470 4.340 -0.001 0.000 0.205 254 L C 2.056 179.129 176.870 0.339 0.000 1.075 254 L CA 1.579 56.582 54.840 0.272 0.000 0.747 254 L CB -1.125 41.091 42.059 0.261 0.000 0.903 254 L HN 0.089 nan 8.230 nan 0.000 0.435 255 N N -0.657 118.214 118.700 0.285 0.000 2.094 255 N HA -0.175 4.564 4.740 -0.001 0.000 0.191 255 N C 1.707 177.347 175.510 0.216 0.000 1.023 255 N CA 1.991 55.189 53.050 0.246 0.000 0.857 255 N CB -0.718 37.881 38.487 0.187 0.000 1.013 255 N HN 0.420 nan 8.380 nan 0.000 0.426 256 T N 1.220 115.890 114.554 0.193 0.000 2.708 256 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 256 T C 1.955 176.795 174.700 0.232 0.000 1.037 256 T CA 0.989 63.189 62.100 0.167 0.000 1.146 256 T CB -0.181 68.764 68.868 0.128 0.000 0.865 256 T HN 0.229 nan 8.240 nan 0.000 0.435 257 M N 0.422 120.212 119.600 0.317 0.000 2.108 257 M HA -0.056 4.423 4.480 -0.001 0.000 0.261 257 M C 2.014 178.734 176.300 0.700 0.000 1.066 257 M CA 1.633 57.232 55.300 0.498 0.000 1.107 257 M CB -0.314 32.556 32.600 0.451 0.000 1.356 257 M HN 0.223 nan 8.290 nan 0.000 0.406 258 I N 0.012 120.933 120.570 0.584 0.000 2.179 258 I HA -0.337 3.832 4.170 -0.001 0.000 0.242 258 I C 2.225 178.551 176.117 0.348 0.000 1.088 258 I CA 1.475 63.042 61.300 0.446 0.000 1.357 258 I CB -0.422 37.729 38.000 0.253 0.000 1.051 258 I HN 0.279 nan 8.210 nan 0.000 0.409 259 K N 0.748 121.287 120.400 0.231 0.000 2.057 259 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 259 K C 2.156 178.811 176.600 0.091 0.000 1.049 259 K CA 1.265 57.635 56.287 0.137 0.000 0.931 259 K CB -0.179 32.375 32.500 0.090 0.000 0.714 259 K HN 0.178 nan 8.250 nan 0.000 0.440 260 K N 0.146 120.603 120.400 0.095 0.000 2.034 260 K HA -0.216 4.104 4.320 -0.001 0.000 0.214 260 K C 1.645 178.122 176.600 -0.206 0.000 1.051 260 K CA 1.982 58.229 56.287 -0.068 0.000 0.931 260 K CB -0.125 32.335 32.500 -0.066 0.000 0.715 260 K HN 0.231 nan 8.250 nan 0.000 0.446 261 W N -1.101 120.152 121.300 -0.077 0.000 2.576 261 W HA 0.123 4.783 4.660 -0.001 0.000 0.275 261 W C 1.459 177.589 176.519 -0.649 0.000 1.241 261 W CA 0.019 57.143 57.345 -0.369 0.000 1.328 261 W CB 0.139 29.329 29.460 -0.450 0.000 1.092 261 W HN 0.002 nan 8.180 nan 0.000 0.586 262 F N -0.219 119.751 119.950 0.033 0.000 2.706 262 F HA 0.483 5.009 4.527 -0.001 0.000 0.308 262 F C 1.158 176.917 175.800 -0.069 0.000 1.095 262 F CA 0.598 58.546 58.000 -0.086 0.000 1.244 262 F CB 0.136 39.019 39.000 -0.195 0.000 1.063 262 F HN -0.149 nan 8.300 nan 0.000 0.582 263 G N 0.552 109.394 108.800 0.069 0.000 2.587 263 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.686 263 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.686 263 G C 0.201 175.119 174.900 0.030 0.000 1.236 263 G CA -0.796 44.319 45.100 0.024 0.000 0.820 263 G HN -0.071 nan 8.290 nan 0.000 0.645 264 E N -0.128 120.076 120.200 0.008 0.000 2.209 264 E HA -0.085 4.265 4.350 -0.001 0.000 0.196 264 E C 1.561 178.165 176.600 0.006 0.000 0.993 264 E CA 1.461 57.866 56.400 0.008 0.000 0.819 264 E CB 0.038 29.737 29.700 -0.002 0.000 0.745 264 E HN 0.545 nan 8.360 nan 0.000 0.477 265 D N -0.027 120.373 120.400 -0.000 0.000 2.339 265 D HA 0.109 4.748 4.640 -0.001 0.000 0.217 265 D C 0.268 176.553 176.300 -0.024 0.000 1.050 265 D CA 0.059 54.051 54.000 -0.013 0.000 0.856 265 D CB 0.103 40.891 40.800 -0.019 0.000 0.922 265 D HN -0.004 nan 8.370 nan 0.000 0.518 266 A N 0.915 123.730 122.820 -0.009 0.000 2.531 266 A HA 0.396 4.715 4.320 -0.001 0.000 0.236 266 A C 0.668 178.205 177.584 -0.079 0.000 1.062 266 A CA -0.062 51.952 52.037 -0.038 0.000 0.760 266 A CB 0.248 19.258 19.000 0.016 0.000 0.995 266 A HN 0.186 nan 8.150 nan 0.000 0.501 267 A N 1.804 124.541 122.820 -0.139 0.000 2.524 267 A HA 0.475 4.795 4.320 -0.001 0.000 0.250 267 A C 0.537 177.990 177.584 -0.217 0.000 1.078 267 A CA 0.454 52.388 52.037 -0.172 0.000 0.761 267 A CB -0.670 18.207 19.000 -0.206 0.000 1.012 267 A HN 2.117 nan 8.150 nan 0.000 0.500 268 V N 0.828 120.627 119.914 -0.191 0.000 3.164 268 V HA 0.736 4.855 4.120 -0.001 0.000 0.313 268 V C -0.224 175.716 176.094 -0.257 0.000 1.188 268 V CA -1.240 60.944 62.300 -0.193 0.000 1.058 268 V CB 0.579 32.395 31.823 -0.012 0.000 1.110 268 V HN 0.749 nan 8.190 nan 0.000 0.453 269 Y N 0.000 120.324 120.300 0.041 0.000 2.660 269 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 269 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 269 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 269 Y HN 0.000 nan 8.280 nan 0.000 0.758