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 3i50_1_E DATA FIRST_RESID 7 DATA SEQUENCE SNRDFLEGVS GATWVDLVLE GDSCVTIMSK DKPTIDVKMM NMEAANLAEV DATA SEQUENCE RSYcYLATVS DLSTKAAcPT MGEAHNDKRA DPAFVcRQGV VDRGWGNGcG DATA SEQUENCE LFGKGSIDTc AKFAcSTKAI GRTILKENIK YEVAIFVHXX XXXXXXXXXX DATA SEQUENCE XXXXXXQAGR FSITPAAPSY TLKLGEYGEV TVDcEPRSGI DTNAYYVMTV DATA SEQUENCE GTKTFLVHRE WFMDLNLPWS SAGSTVWRNR ETLMEFEEPH ATKQSVIALG DATA SEQUENCE SQEGALHQAL AGAIPVEFSS NTVKLTSGHL KcRVKMEKLQ L 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.566 174.600 -0.056 0.000 1.055 7 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 7 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 8 N N 2.308 120.966 118.700 -0.070 0.000 2.585 8 N HA 0.061 4.802 4.740 0.001 0.000 0.213 8 N C 0.207 175.620 175.510 -0.161 0.000 1.385 8 N CA 0.187 53.184 53.050 -0.089 0.000 0.871 8 N CB -0.723 37.723 38.487 -0.069 0.000 1.154 8 N HN 0.339 nan 8.380 nan 0.000 0.474 9 R N 1.499 121.865 120.500 -0.224 0.000 2.893 9 R HA 0.025 4.366 4.340 0.001 0.000 0.243 9 R C -0.344 175.471 176.300 -0.807 0.000 1.481 9 R CA -0.341 55.510 56.100 -0.415 0.000 1.250 9 R CB -0.176 29.910 30.300 -0.357 0.000 1.213 9 R HN 0.042 nan 8.270 nan 0.000 0.609 10 D N 1.519 121.593 120.400 -0.544 0.000 2.319 10 D HA -0.072 4.569 4.640 0.001 0.000 0.235 10 D C -0.581 175.244 176.300 -0.792 0.000 1.304 10 D CA 1.035 54.744 54.000 -0.486 0.000 0.894 10 D CB 0.404 41.081 40.800 -0.206 0.000 1.183 10 D HN 0.234 nan 8.370 nan 0.000 0.472 11 F N 0.237 120.179 119.950 -0.013 0.000 2.653 11 F HA 0.340 4.868 4.527 0.001 0.000 0.327 11 F C -0.123 175.669 175.800 -0.014 0.000 1.195 11 F CA -0.622 57.370 58.000 -0.013 0.000 0.993 11 F CB 0.828 39.819 39.000 -0.014 0.000 1.259 11 F HN 0.014 nan 8.300 nan 0.000 0.478 12 L N 1.528 122.840 121.223 0.148 0.000 2.216 12 L HA 0.783 5.124 4.340 0.001 0.000 0.260 12 L C -0.972 175.927 176.870 0.048 0.000 1.036 12 L CA -0.936 53.944 54.840 0.068 0.000 0.914 12 L CB 1.720 43.793 42.059 0.024 0.000 1.501 12 L HN 0.538 nan 8.230 nan 0.000 0.485 13 E N -0.876 119.323 120.200 -0.002 0.000 2.281 13 E HA 0.502 4.852 4.350 0.001 0.000 0.266 13 E C 0.424 176.978 176.600 -0.077 0.000 0.893 13 E CA -0.069 56.315 56.400 -0.027 0.000 0.798 13 E CB 1.082 30.764 29.700 -0.030 0.000 1.245 13 E HN 0.651 nan 8.360 nan 0.000 0.410 14 G N 2.974 111.728 108.800 -0.076 0.000 3.809 14 G HA2 -0.257 3.704 3.960 0.001 0.000 0.276 14 G HA3 -0.257 3.704 3.960 0.001 0.000 0.276 14 G C -0.021 174.732 174.900 -0.244 0.000 0.867 14 G CA 1.133 46.157 45.100 -0.128 0.000 0.724 14 G HN 1.078 nan 8.290 nan 0.000 1.380 15 V N -1.766 117.970 119.914 -0.296 0.000 3.106 15 V HA 0.371 4.492 4.120 0.001 0.000 0.280 15 V C -0.064 175.854 176.094 -0.294 0.000 1.525 15 V CA -0.192 61.856 62.300 -0.420 0.000 0.999 15 V CB 1.886 33.152 31.823 -0.928 0.000 1.186 15 V HN 0.982 nan 8.190 nan 0.000 0.448 16 S N 2.998 118.566 115.700 -0.219 0.000 3.364 16 S HA 0.167 4.638 4.470 0.001 0.000 0.398 16 S C 1.232 175.773 174.600 -0.098 0.000 1.011 16 S CA 0.831 58.959 58.200 -0.120 0.000 1.756 16 S CB -0.593 62.564 63.200 -0.072 0.000 1.100 16 S HN 2.154 nan 8.310 nan 0.000 0.613 17 G N 1.936 110.686 108.800 -0.083 0.000 2.390 17 G HA2 -0.061 3.900 3.960 0.001 0.000 0.299 17 G HA3 -0.061 3.900 3.960 0.001 0.000 0.299 17 G C 0.122 174.998 174.900 -0.040 0.000 1.002 17 G CA 0.245 45.316 45.100 -0.048 0.000 0.979 17 G HN 1.207 nan 8.290 nan 0.000 0.513 18 A N -1.183 121.573 122.820 -0.107 0.000 2.435 18 A HA 0.931 5.252 4.320 0.001 0.000 0.296 18 A C 0.884 178.424 177.584 -0.072 0.000 1.147 18 A CA 0.522 52.517 52.037 -0.069 0.000 0.775 18 A CB 1.050 19.949 19.000 -0.168 0.000 1.340 18 A HN 1.454 nan 8.150 nan 0.000 0.427 19 T N -1.210 113.412 114.554 0.113 0.000 3.287 19 T HA 0.435 4.786 4.350 0.001 0.000 0.253 19 T C -0.126 174.711 174.700 0.229 0.000 0.975 19 T CA -0.187 61.989 62.100 0.127 0.000 0.912 19 T CB -0.949 68.003 68.868 0.139 0.000 1.071 19 T HN 1.066 nan 8.240 nan 0.000 0.578 20 W N -0.800 120.505 121.300 0.007 0.000 3.005 20 W HA 0.654 5.315 4.660 0.001 0.000 0.343 20 W C -2.562 173.963 176.519 0.010 0.000 1.243 20 W CA -1.332 56.017 57.345 0.008 0.000 1.186 20 W CB 0.806 30.269 29.460 0.006 0.000 1.453 20 W HN -0.116 nan 8.180 nan 0.000 0.575 21 V N 1.209 121.300 119.914 0.295 0.000 3.000 21 V HA 0.259 4.380 4.120 0.001 0.000 0.300 21 V C -1.251 175.055 176.094 0.354 0.000 1.251 21 V CA -0.614 61.746 62.300 0.101 0.000 0.972 21 V CB 2.110 33.932 31.823 -0.000 0.000 1.065 21 V HN 0.529 nan 8.190 nan 0.000 0.431 22 D N 3.082 123.679 120.400 0.329 0.000 2.414 22 D HA 0.613 5.254 4.640 0.001 0.000 0.232 22 D C -1.062 175.317 176.300 0.131 0.000 1.070 22 D CA -0.170 53.983 54.000 0.256 0.000 0.839 22 D CB 2.459 43.441 40.800 0.302 0.000 1.079 22 D HN 0.298 nan 8.370 nan 0.000 0.521 23 L N 3.069 124.346 121.223 0.090 0.000 2.301 23 L HA 0.683 5.024 4.340 0.001 0.000 0.264 23 L C -1.486 175.406 176.870 0.036 0.000 1.016 23 L CA -0.879 53.992 54.840 0.052 0.000 0.821 23 L CB 2.138 44.221 42.059 0.039 0.000 1.346 23 L HN 0.126 nan 8.230 nan 0.000 0.429 24 V N 3.518 123.448 119.914 0.028 0.000 2.971 24 V HA 0.642 4.763 4.120 0.001 0.000 0.309 24 V C -1.417 174.693 176.094 0.027 0.000 1.130 24 V CA -0.522 61.801 62.300 0.039 0.000 0.964 24 V CB 2.244 34.115 31.823 0.080 0.000 1.029 24 V HN 0.723 nan 8.190 nan 0.000 0.427 25 L N 4.720 125.964 121.223 0.034 0.000 2.333 25 L HA 0.696 5.037 4.340 0.001 0.000 0.263 25 L C -0.017 176.888 176.870 0.058 0.000 1.014 25 L CA -0.674 54.175 54.840 0.014 0.000 0.820 25 L CB 2.247 44.292 42.059 -0.024 0.000 1.352 25 L HN 0.891 nan 8.230 nan 0.000 0.421 26 E N 0.166 120.381 120.200 0.025 0.000 2.819 26 E HA 0.376 4.726 4.350 0.001 0.000 0.241 26 E C 0.949 177.567 176.600 0.030 0.000 0.987 26 E CA -0.298 56.119 56.400 0.029 0.000 1.024 26 E CB 0.693 30.388 29.700 -0.008 0.000 1.448 26 E HN 0.587 nan 8.360 nan 0.000 0.484 27 G N -0.840 107.972 108.800 0.021 0.000 2.498 27 G HA2 -0.174 3.787 3.960 0.001 0.000 0.219 27 G HA3 -0.174 3.787 3.960 0.001 0.000 0.219 27 G C 0.512 175.418 174.900 0.009 0.000 1.119 27 G CA 1.214 46.327 45.100 0.023 0.000 0.766 27 G HN 0.568 nan 8.290 nan 0.000 0.552 28 D N -1.228 119.169 120.400 -0.004 0.000 2.097 28 D HA 0.017 4.658 4.640 0.001 0.000 0.325 28 D C 1.348 177.631 176.300 -0.028 0.000 1.087 28 D CA 0.462 54.453 54.000 -0.015 0.000 0.917 28 D CB -0.293 40.496 40.800 -0.019 0.000 1.784 28 D HN 0.322 nan 8.370 nan 0.000 0.532 29 S N 1.830 117.509 115.700 -0.035 0.000 2.553 29 S HA 0.091 4.562 4.470 0.001 0.000 0.293 29 S C 0.573 175.134 174.600 -0.066 0.000 1.296 29 S CA -0.295 57.871 58.200 -0.057 0.000 1.046 29 S CB 0.374 63.540 63.200 -0.056 0.000 0.810 29 S HN 0.483 nan 8.310 nan 0.000 0.505 30 C N 1.642 120.880 119.300 -0.102 0.000 2.822 30 C HA 0.955 5.416 4.460 0.001 0.000 0.341 30 C C -0.610 174.282 174.990 -0.163 0.000 1.301 30 C CA -0.696 58.256 59.018 -0.110 0.000 1.706 30 C CB 0.746 28.415 27.740 -0.119 0.000 2.178 30 C HN 0.873 nan 8.230 nan 0.000 0.481 31 V N 1.677 121.504 119.914 -0.144 0.000 2.711 31 V HA 0.448 4.569 4.120 0.001 0.000 0.304 31 V C -0.067 175.954 176.094 -0.121 0.000 1.097 31 V CA -0.020 62.178 62.300 -0.169 0.000 0.906 31 V CB 1.880 33.648 31.823 -0.092 0.000 1.015 31 V HN 1.068 nan 8.190 nan 0.000 0.427 32 T N 6.118 120.578 114.554 -0.156 0.000 2.856 32 T HA 0.669 5.020 4.350 0.001 0.000 0.292 32 T C -0.175 174.575 174.700 0.083 0.000 0.980 32 T CA -0.027 62.090 62.100 0.029 0.000 1.091 32 T CB 0.684 69.687 68.868 0.225 0.000 0.936 32 T HN 0.443 nan 8.240 nan 0.000 0.503 33 I N 3.928 124.539 120.570 0.067 0.000 2.411 33 I HA 0.382 4.553 4.170 0.001 0.000 0.284 33 I C -0.117 176.028 176.117 0.047 0.000 1.012 33 I CA -0.576 60.753 61.300 0.048 0.000 1.119 33 I CB 1.258 39.268 38.000 0.017 0.000 1.261 33 I HN 0.407 nan 8.210 nan 0.000 0.448 34 M N 4.918 124.549 119.600 0.051 0.000 2.654 34 M HA 0.691 5.172 4.480 0.001 0.000 0.310 34 M C -0.238 176.066 176.300 0.007 0.000 1.211 34 M CA -0.475 54.847 55.300 0.037 0.000 0.947 34 M CB 2.305 34.932 32.600 0.045 0.000 1.647 34 M HN 0.667 nan 8.290 nan 0.000 0.481 35 S N -0.886 114.816 115.700 0.004 0.000 2.597 35 S HA 0.379 4.850 4.470 0.001 0.000 0.274 35 S C -0.259 174.340 174.600 -0.001 0.000 1.132 35 S CA -1.161 57.033 58.200 -0.009 0.000 0.835 35 S CB 1.702 64.889 63.200 -0.021 0.000 1.092 35 S HN 0.765 nan 8.310 nan 0.000 0.457 36 K N 1.183 121.579 120.400 -0.007 0.000 1.975 36 K HA -0.217 4.104 4.320 0.001 0.000 0.230 36 K C 1.605 178.209 176.600 0.008 0.000 1.044 36 K CA 2.633 58.919 56.287 -0.001 0.000 1.022 36 K CB -0.630 31.867 32.500 -0.005 0.000 0.739 36 K HN 0.839 nan 8.250 nan 0.000 0.446 37 D N 1.246 121.650 120.400 0.007 0.000 2.077 37 D HA -0.121 4.519 4.640 0.001 0.000 0.196 37 D C 0.388 176.702 176.300 0.025 0.000 0.986 37 D CA 1.163 55.172 54.000 0.015 0.000 0.829 37 D CB -0.232 40.575 40.800 0.011 0.000 0.983 37 D HN 0.161 nan 8.370 nan 0.000 0.453 38 K N 1.744 122.157 120.400 0.021 0.000 2.237 38 K HA 0.273 4.594 4.320 0.001 0.000 0.270 38 K C -2.311 174.308 176.600 0.032 0.000 1.015 38 K CA -1.529 54.776 56.287 0.030 0.000 0.949 38 K CB 0.768 33.280 32.500 0.019 0.000 0.976 38 K HN -0.013 nan 8.250 nan 0.000 0.472 39 P HA -0.058 nan 4.420 nan 0.000 0.271 39 P C -0.461 176.833 177.300 -0.009 0.000 1.244 39 P CA -0.343 62.776 63.100 0.030 0.000 0.793 39 P CB 0.315 32.027 31.700 0.020 0.000 0.984 40 T N -1.566 112.983 114.554 -0.009 0.000 2.909 40 T HA 0.595 4.946 4.350 0.001 0.000 0.289 40 T C 0.165 174.759 174.700 -0.176 0.000 1.005 40 T CA -0.662 61.429 62.100 -0.014 0.000 1.084 40 T CB -0.142 68.802 68.868 0.127 0.000 0.975 40 T HN 0.324 nan 8.240 nan 0.000 0.509 41 I N 0.073 120.575 120.570 -0.113 0.000 2.466 41 I HA 0.431 4.602 4.170 0.001 0.000 0.279 41 I C -1.317 174.774 176.117 -0.044 0.000 1.033 41 I CA -1.138 60.083 61.300 -0.132 0.000 1.123 41 I CB 1.306 39.273 38.000 -0.055 0.000 1.237 41 I HN 0.372 nan 8.210 nan 0.000 0.460 42 D N 5.689 126.066 120.400 -0.039 0.000 2.401 42 D HA 0.252 4.892 4.640 0.001 0.000 0.254 42 D C -0.139 176.238 176.300 0.128 0.000 1.192 42 D CA 0.255 54.273 54.000 0.031 0.000 0.885 42 D CB 2.079 42.832 40.800 -0.078 0.000 1.147 42 D HN 0.267 nan 8.370 nan 0.000 0.478 43 V N 3.885 123.834 119.914 0.059 0.000 2.357 43 V HA 0.284 4.405 4.120 0.001 0.000 0.284 43 V C 0.284 176.400 176.094 0.036 0.000 1.018 43 V CA -0.656 61.691 62.300 0.079 0.000 0.841 43 V CB 1.584 33.437 31.823 0.050 0.000 0.991 43 V HN 0.322 nan 8.190 nan 0.000 0.437 44 K N 4.434 124.873 120.400 0.066 0.000 2.318 44 K HA 0.606 4.927 4.320 0.001 0.000 0.249 44 K C -0.641 175.944 176.600 -0.025 0.000 0.942 44 K CA -0.832 55.467 56.287 0.020 0.000 0.808 44 K CB 1.950 34.491 32.500 0.068 0.000 1.189 44 K HN 0.668 nan 8.250 nan 0.000 0.428 45 M N 6.589 126.169 119.600 -0.034 0.000 2.495 45 M HA 0.111 4.592 4.480 0.001 0.000 0.346 45 M C 0.126 176.412 176.300 -0.024 0.000 1.251 45 M CA -0.591 54.683 55.300 -0.044 0.000 1.249 45 M CB 0.576 33.157 32.600 -0.032 0.000 1.229 45 M HN 0.753 nan 8.290 nan 0.000 0.450 46 M N 1.670 121.246 119.600 -0.039 0.000 2.080 46 M HA -0.017 4.464 4.480 0.001 0.000 0.260 46 M C 0.863 177.154 176.300 -0.016 0.000 1.068 46 M CA 1.407 56.693 55.300 -0.023 0.000 1.109 46 M CB -1.060 31.517 32.600 -0.038 0.000 1.342 46 M HN 0.661 nan 8.290 nan 0.000 0.405 47 N N -0.863 117.828 118.700 -0.014 0.000 3.355 47 N HA 0.408 5.148 4.740 0.001 0.000 0.238 47 N C -1.841 173.667 175.510 -0.003 0.000 1.466 47 N CA -0.376 52.668 53.050 -0.009 0.000 0.882 47 N CB 1.392 39.859 38.487 -0.033 0.000 1.406 47 N HN 0.147 nan 8.380 nan 0.000 0.500 48 M N -0.454 119.121 119.600 -0.042 0.000 2.378 48 M HA 0.642 5.123 4.480 0.001 0.000 0.289 48 M C -1.359 174.832 176.300 -0.182 0.000 1.136 48 M CA -0.591 54.608 55.300 -0.168 0.000 0.917 48 M CB 2.932 35.410 32.600 -0.204 0.000 1.669 48 M HN 0.229 nan 8.290 nan 0.000 0.461 49 E N 1.339 121.401 120.200 -0.231 0.000 2.367 49 E HA 0.783 5.134 4.350 0.001 0.000 0.273 49 E C -1.343 175.152 176.600 -0.174 0.000 0.903 49 E CA -1.155 55.147 56.400 -0.164 0.000 0.764 49 E CB 2.834 32.457 29.700 -0.129 0.000 1.252 49 E HN 0.861 nan 8.360 nan 0.000 0.446 50 A N 1.269 124.021 122.820 -0.112 0.000 2.289 50 A HA 0.685 5.006 4.320 0.001 0.000 0.298 50 A C -0.457 177.091 177.584 -0.059 0.000 1.208 50 A CA -0.282 51.706 52.037 -0.081 0.000 0.845 50 A CB 0.710 19.692 19.000 -0.030 0.000 1.125 50 A HN 0.531 nan 8.150 nan 0.000 0.517 51 A N 3.232 126.019 122.820 -0.056 0.000 2.312 51 A HA 0.602 4.923 4.320 0.001 0.000 0.326 51 A C 0.299 177.880 177.584 -0.006 0.000 1.172 51 A CA -0.780 51.232 52.037 -0.042 0.000 0.821 51 A CB 0.032 19.003 19.000 -0.050 0.000 1.166 51 A HN 0.974 nan 8.150 nan 0.000 0.493 52 N N 0.518 119.220 118.700 0.003 0.000 2.650 52 N HA -0.136 4.604 4.740 0.001 0.000 0.300 52 N C -0.715 174.833 175.510 0.064 0.000 1.197 52 N CA 0.884 53.956 53.050 0.036 0.000 0.746 52 N CB -0.751 37.749 38.487 0.022 0.000 0.976 52 N HN 0.613 nan 8.380 nan 0.000 0.558 53 L N 0.747 122.041 121.223 0.119 0.000 2.349 53 L HA 0.502 4.843 4.340 0.001 0.000 0.275 53 L C 1.129 178.060 176.870 0.102 0.000 1.115 53 L CA -0.573 54.339 54.840 0.121 0.000 0.820 53 L CB 0.983 43.153 42.059 0.184 0.000 1.135 53 L HN 0.404 nan 8.230 nan 0.000 0.445 54 A N 2.849 125.714 122.820 0.075 0.000 2.303 54 A HA 0.344 4.665 4.320 0.001 0.000 0.317 54 A C -0.147 177.475 177.584 0.063 0.000 1.149 54 A CA -0.554 51.522 52.037 0.065 0.000 0.822 54 A CB 0.855 19.888 19.000 0.054 0.000 1.131 54 A HN 0.787 nan 8.150 nan 0.000 0.493 55 E N 1.166 121.396 120.200 0.051 0.000 2.360 55 E HA 0.321 4.672 4.350 0.001 0.000 0.269 55 E C -0.252 176.377 176.600 0.049 0.000 1.022 55 E CA -0.205 56.220 56.400 0.041 0.000 0.887 55 E CB 0.748 30.463 29.700 0.024 0.000 0.990 55 E HN 0.319 nan 8.360 nan 0.000 0.426 56 V N 4.219 124.166 119.914 0.056 0.000 3.371 56 V HA 0.238 4.359 4.120 0.001 0.000 0.246 56 V C 0.146 176.254 176.094 0.023 0.000 1.303 56 V CA 0.170 62.506 62.300 0.060 0.000 1.156 56 V CB 0.534 32.426 31.823 0.115 0.000 0.929 56 V HN 0.749 nan 8.190 nan 0.000 0.459 57 R N 0.458 120.986 120.500 0.047 0.000 3.170 57 R HA 0.281 4.622 4.340 0.001 0.000 0.257 57 R C -1.516 174.781 176.300 -0.005 0.000 1.139 57 R CA 0.134 56.203 56.100 -0.052 0.000 1.158 57 R CB 1.288 31.435 30.300 -0.255 0.000 1.269 57 R HN 0.278 nan 8.270 nan 0.000 0.459 58 S N 3.593 119.259 115.700 -0.057 0.000 2.437 58 S HA 0.502 4.973 4.470 0.001 0.000 0.305 58 S C -0.592 174.098 174.600 0.149 0.000 1.109 58 S CA -0.710 57.542 58.200 0.086 0.000 1.099 58 S CB 0.824 64.108 63.200 0.141 0.000 1.004 58 S HN 0.428 nan 8.310 nan 0.000 0.475 59 Y N 0.352 120.900 120.300 0.413 0.000 2.354 59 Y HA 0.484 5.034 4.550 0.001 0.000 0.322 59 Y C 0.929 177.096 175.900 0.446 0.000 1.253 59 Y CA -0.752 57.624 58.100 0.460 0.000 1.272 59 Y CB 0.923 39.547 38.460 0.274 0.000 1.255 59 Y HN 0.791 nan 8.280 nan 0.000 0.500 60 c N 2.513 121.389 118.600 0.460 0.000 2.364 60 c HA 0.432 5.003 4.570 0.001 0.000 0.356 60 c C 0.039 174.200 174.090 0.119 0.000 1.201 60 c CA -0.658 55.664 56.329 -0.011 0.000 2.227 60 c CB -0.683 41.570 42.510 -0.428 0.000 2.387 60 c HN 0.918 nan 8.230 nan 0.000 0.546 61 Y N 2.757 123.046 120.300 -0.018 0.000 2.888 61 Y HA 0.639 5.190 4.550 0.001 0.000 0.260 61 Y C -0.591 175.272 175.900 -0.061 0.000 1.113 61 Y CA -0.666 57.418 58.100 -0.026 0.000 1.237 61 Y CB -0.249 38.203 38.460 -0.014 0.000 1.307 61 Y HN 0.320 nan 8.280 nan 0.000 0.580 62 L N 1.864 122.966 121.223 -0.202 0.000 2.491 62 L HA 0.833 5.174 4.340 0.001 0.000 0.260 62 L C -0.722 175.978 176.870 -0.283 0.000 1.200 62 L CA -1.038 53.696 54.840 -0.176 0.000 0.882 62 L CB 0.428 42.397 42.059 -0.149 0.000 1.058 62 L HN 0.315 nan 8.230 nan 0.000 0.487 63 A N 1.668 124.320 122.820 -0.280 0.000 2.313 63 A HA 0.788 5.109 4.320 0.001 0.000 0.261 63 A C 0.176 177.528 177.584 -0.386 0.000 1.090 63 A CA 0.374 52.126 52.037 -0.475 0.000 0.807 63 A CB 0.288 19.024 19.000 -0.440 0.000 1.055 63 A HN 0.751 nan 8.150 nan 0.000 0.492 64 T N -0.958 113.306 114.554 -0.484 0.000 2.812 64 T HA 0.573 4.924 4.350 0.001 0.000 0.282 64 T C -0.676 173.821 174.700 -0.338 0.000 0.990 64 T CA -0.620 61.279 62.100 -0.334 0.000 0.960 64 T CB 1.038 69.735 68.868 -0.285 0.000 0.948 64 T HN 0.486 nan 8.240 nan 0.000 0.438 65 V N 3.640 123.412 119.914 -0.237 0.000 2.398 65 V HA 0.760 4.881 4.120 0.001 0.000 0.286 65 V C 0.383 176.369 176.094 -0.181 0.000 1.026 65 V CA -0.466 61.708 62.300 -0.211 0.000 0.868 65 V CB 0.967 32.683 31.823 -0.179 0.000 0.982 65 V HN 1.238 nan 8.190 nan 0.000 0.443 66 S N 1.859 117.441 115.700 -0.196 0.000 2.732 66 S HA 0.669 5.140 4.470 0.001 0.000 0.293 66 S C -0.922 173.594 174.600 -0.139 0.000 1.159 66 S CA -0.700 57.413 58.200 -0.145 0.000 0.847 66 S CB 1.864 64.985 63.200 -0.131 0.000 1.169 66 S HN 0.682 nan 8.310 nan 0.000 0.501 67 D N -0.019 120.355 120.400 -0.043 0.000 2.828 67 D HA -0.092 4.549 4.640 0.001 0.000 0.241 67 D C -0.640 175.743 176.300 0.137 0.000 1.142 67 D CA 0.503 54.550 54.000 0.077 0.000 0.755 67 D CB -1.461 39.449 40.800 0.183 0.000 1.014 67 D HN 0.478 nan 8.370 nan 0.000 0.420 68 L N 0.631 121.895 121.223 0.069 0.000 2.472 68 L HA 0.563 4.904 4.340 0.001 0.000 0.260 68 L C 0.506 177.444 176.870 0.114 0.000 1.209 68 L CA 0.540 55.425 54.840 0.075 0.000 0.817 68 L CB 0.816 42.887 42.059 0.020 0.000 1.106 68 L HN 0.477 nan 8.230 nan 0.000 0.479 69 S N -0.642 115.122 115.700 0.108 0.000 2.269 69 S HA 0.204 4.674 4.470 0.001 0.000 0.310 69 S C -0.631 174.022 174.600 0.088 0.000 0.761 69 S CA -0.559 57.695 58.200 0.090 0.000 0.849 69 S CB -0.137 63.120 63.200 0.095 0.000 1.204 69 S HN 0.861 nan 8.310 nan 0.000 0.443 70 T N 1.305 115.899 114.554 0.067 0.000 2.791 70 T HA 0.659 5.010 4.350 0.001 0.000 0.288 70 T C -0.372 174.355 174.700 0.046 0.000 0.999 70 T CA -0.461 61.680 62.100 0.068 0.000 0.952 70 T CB 1.004 69.918 68.868 0.077 0.000 0.938 70 T HN 0.695 nan 8.240 nan 0.000 0.444 71 K N 3.433 123.857 120.400 0.040 0.000 2.126 71 K HA 0.807 5.128 4.320 0.001 0.000 0.257 71 K C -0.439 176.172 176.600 0.018 0.000 1.007 71 K CA -0.282 56.020 56.287 0.026 0.000 0.928 71 K CB 1.026 33.542 32.500 0.026 0.000 1.013 71 K HN 0.868 nan 8.250 nan 0.000 0.473 72 A N 1.053 123.881 122.820 0.013 0.000 2.564 72 A HA 0.913 5.234 4.320 0.001 0.000 0.288 72 A C -1.618 175.966 177.584 -0.000 0.000 1.164 72 A CA -0.401 51.640 52.037 0.006 0.000 0.712 72 A CB 1.604 20.612 19.000 0.014 0.000 1.303 72 A HN 0.947 nan 8.150 nan 0.000 0.418 73 A N -0.596 122.221 122.820 -0.006 0.000 2.547 73 A HA 0.553 4.874 4.320 0.001 0.000 0.298 73 A C -0.199 177.379 177.584 -0.011 0.000 1.062 73 A CA -0.286 51.747 52.037 -0.007 0.000 0.748 73 A CB -0.200 18.793 19.000 -0.012 0.000 1.288 73 A HN 1.614 nan 8.150 nan 0.000 0.396 74 c N 1.911 120.505 118.600 -0.010 0.000 2.832 74 c HA 0.434 5.004 4.570 0.001 0.000 0.299 74 c C -1.548 172.535 174.090 -0.012 0.000 1.440 74 c CA -0.327 55.993 56.329 -0.015 0.000 2.191 74 c CB -1.114 41.386 42.510 -0.016 0.000 2.243 74 c HN 0.743 nan 8.230 nan 0.000 0.720 75 P HA 0.164 nan 4.420 nan 0.000 0.275 75 P C 0.305 177.605 177.300 -0.000 0.000 1.270 75 P CA 1.147 64.245 63.100 -0.004 0.000 0.791 75 P CB -0.061 31.640 31.700 0.001 0.000 1.089 76 T N -3.619 110.937 114.554 0.004 0.000 3.852 76 T HA -0.209 4.141 4.350 0.001 0.000 0.361 76 T C 0.403 175.106 174.700 0.006 0.000 0.759 76 T CA 0.979 63.084 62.100 0.007 0.000 1.899 76 T CB -2.139 66.736 68.868 0.012 0.000 1.822 76 T HN 0.380 nan 8.240 nan 0.000 0.778 77 M N -0.430 119.172 119.600 0.003 0.000 3.011 77 M HA 0.358 4.839 4.480 0.001 0.000 0.478 77 M C 1.346 177.649 176.300 0.005 0.000 1.360 77 M CA 0.590 55.893 55.300 0.005 0.000 0.835 77 M CB 0.377 32.978 32.600 0.002 0.000 1.749 77 M HN 1.201 nan 8.290 nan 0.000 0.594 78 G N 1.941 110.742 108.800 0.002 0.000 2.575 78 G HA2 -0.256 3.705 3.960 0.001 0.000 0.267 78 G HA3 -0.256 3.705 3.960 0.001 0.000 0.267 78 G C -0.248 174.640 174.900 -0.021 0.000 1.264 78 G CA -0.214 44.887 45.100 0.001 0.000 0.935 78 G HN 0.470 nan 8.290 nan 0.000 0.568 79 E N 1.116 121.297 120.200 -0.031 0.000 2.001 79 E HA 0.506 4.857 4.350 0.001 0.000 0.279 79 E C 0.903 177.383 176.600 -0.199 0.000 1.045 79 E CA 0.037 56.359 56.400 -0.131 0.000 0.833 79 E CB 0.236 29.837 29.700 -0.166 0.000 1.077 79 E HN 1.009 nan 8.360 nan 0.000 0.397 80 A N 5.273 128.000 122.820 -0.155 0.000 2.580 80 A HA -0.050 4.270 4.320 0.001 0.000 0.244 80 A C -0.508 176.932 177.584 -0.241 0.000 1.045 80 A CA 0.536 52.503 52.037 -0.117 0.000 0.761 80 A CB 0.138 19.097 19.000 -0.069 0.000 0.962 80 A HN 0.656 nan 8.150 nan 0.000 0.512 81 H N 2.573 121.641 119.070 -0.003 0.000 2.727 81 H HA 0.195 4.752 4.556 0.001 0.000 0.330 81 H C -0.469 174.855 175.328 -0.006 0.000 0.986 81 H CA -0.628 55.417 56.048 -0.005 0.000 1.251 81 H CB 1.299 31.056 29.762 -0.009 0.000 1.493 81 H HN 0.803 nan 8.280 nan 0.000 0.515 82 N N 2.574 121.339 118.700 0.109 0.000 2.470 82 N HA -0.061 4.680 4.740 0.001 0.000 0.268 82 N C 0.447 175.977 175.510 0.033 0.000 1.136 82 N CA -0.115 52.969 53.050 0.058 0.000 0.961 82 N CB 1.074 39.593 38.487 0.053 0.000 1.067 82 N HN 0.578 nan 8.380 nan 0.000 0.468 83 D N 3.483 123.880 120.400 -0.006 0.000 2.178 83 D HA -0.164 4.477 4.640 0.001 0.000 0.201 83 D C 1.002 177.243 176.300 -0.098 0.000 0.980 83 D CA 1.200 55.175 54.000 -0.043 0.000 0.842 83 D CB 0.085 40.855 40.800 -0.049 0.000 0.948 83 D HN 0.342 nan 8.370 nan 0.000 0.472 84 K N 0.425 120.728 120.400 -0.162 0.000 2.442 84 K HA -0.053 4.268 4.320 0.001 0.000 0.198 84 K C 1.827 178.313 176.600 -0.190 0.000 1.044 84 K CA 0.176 56.260 56.287 -0.340 0.000 0.948 84 K CB -0.350 31.748 32.500 -0.671 0.000 0.762 84 K HN 0.255 nan 8.250 nan 0.000 0.472 85 R N 0.311 120.778 120.500 -0.054 0.000 2.397 85 R HA -0.090 4.251 4.340 0.001 0.000 0.213 85 R C 1.200 177.501 176.300 0.002 0.000 1.102 85 R CA 0.940 57.051 56.100 0.018 0.000 1.040 85 R CB 0.019 30.354 30.300 0.058 0.000 0.844 85 R HN 0.083 nan 8.270 nan 0.000 0.478 86 A N -0.620 122.176 122.820 -0.040 0.000 2.348 86 A HA 0.066 4.386 4.320 0.001 0.000 0.224 86 A C -0.146 177.426 177.584 -0.020 0.000 1.227 86 A CA -0.218 51.800 52.037 -0.031 0.000 0.885 86 A CB 0.350 19.322 19.000 -0.046 0.000 0.933 86 A HN 0.209 nan 8.150 nan 0.000 0.506 87 D N -0.225 120.161 120.400 -0.022 0.000 2.344 87 D HA 0.363 5.004 4.640 0.001 0.000 0.239 87 D C -2.034 174.353 176.300 0.146 0.000 1.064 87 D CA -1.810 52.212 54.000 0.037 0.000 0.829 87 D CB 1.948 42.730 40.800 -0.029 0.000 1.129 87 D HN -0.109 nan 8.370 nan 0.000 0.506 88 P HA -0.120 nan 4.420 nan 0.000 0.216 88 P C 0.991 178.395 177.300 0.174 0.000 1.150 88 P CA 1.201 64.370 63.100 0.116 0.000 0.843 88 P CB 0.208 31.954 31.700 0.076 0.000 0.787 89 A N -2.225 120.737 122.820 0.237 0.000 2.125 89 A HA -0.100 4.221 4.320 0.001 0.000 0.219 89 A C 0.690 178.370 177.584 0.160 0.000 1.156 89 A CA 0.942 53.108 52.037 0.214 0.000 0.671 89 A CB -1.220 17.901 19.000 0.202 0.000 0.794 89 A HN 0.080 nan 8.150 nan 0.000 0.459 90 F N -1.056 118.939 119.950 0.076 0.000 2.422 90 F HA 0.499 5.026 4.527 0.001 0.000 0.333 90 F C 0.070 175.918 175.800 0.079 0.000 1.095 90 F CA -0.939 57.109 58.000 0.080 0.000 1.038 90 F CB 1.758 40.796 39.000 0.063 0.000 1.156 90 F HN -0.216 nan 8.300 nan 0.000 0.483 91 V N 2.814 122.854 119.914 0.210 0.000 2.398 91 V HA 0.421 4.542 4.120 0.001 0.000 0.286 91 V C -0.644 175.616 176.094 0.277 0.000 1.026 91 V CA -0.735 61.679 62.300 0.189 0.000 0.868 91 V CB 1.246 33.160 31.823 0.152 0.000 0.982 91 V HN 0.847 nan 8.190 nan 0.000 0.443 92 c N 5.547 124.265 118.600 0.197 0.000 2.455 92 c HA 0.680 5.251 4.570 0.001 0.000 0.320 92 c C 0.019 174.111 174.090 0.003 0.000 1.226 92 c CA -1.039 55.390 56.329 0.166 0.000 1.569 92 c CB 1.396 43.984 42.510 0.130 0.000 2.200 92 c HN 0.775 nan 8.230 nan 0.000 0.491 93 R N 2.249 122.683 120.500 -0.110 0.000 2.412 93 R HA 0.286 4.627 4.340 0.001 0.000 0.304 93 R C -0.542 175.639 176.300 -0.197 0.000 1.066 93 R CA -0.213 55.678 56.100 -0.349 0.000 0.923 93 R CB 1.583 31.262 30.300 -1.035 0.000 1.156 93 R HN 0.875 nan 8.270 nan 0.000 0.513 94 Q N 1.209 120.929 119.800 -0.133 0.000 2.300 94 Q HA 0.300 4.641 4.340 0.001 0.000 0.280 94 Q C -0.175 175.761 176.000 -0.107 0.000 1.033 94 Q CA 0.346 56.086 55.803 -0.104 0.000 0.903 94 Q CB 0.879 29.550 28.738 -0.110 0.000 1.195 94 Q HN 0.765 nan 8.270 nan 0.000 0.386 95 G N 1.693 110.448 108.800 -0.075 0.000 3.243 95 G HA2 0.701 4.662 3.960 0.001 0.000 0.248 95 G HA3 0.701 4.662 3.960 0.001 0.000 0.248 95 G C -1.477 173.398 174.900 -0.042 0.000 1.267 95 G CA -0.449 44.616 45.100 -0.059 0.000 0.906 95 G HN 0.589 nan 8.290 nan 0.000 0.592 96 V N -1.156 118.743 119.914 -0.026 0.000 3.077 96 V HA 0.692 4.813 4.120 0.001 0.000 0.299 96 V C -1.256 174.832 176.094 -0.010 0.000 1.276 96 V CA -0.501 61.786 62.300 -0.021 0.000 0.993 96 V CB 1.938 33.746 31.823 -0.025 0.000 1.076 96 V HN 1.115 nan 8.190 nan 0.000 0.434 97 V N 2.414 122.323 119.914 -0.008 0.000 3.077 97 V HA 0.589 4.710 4.120 0.001 0.000 0.299 97 V C -1.346 174.744 176.094 -0.006 0.000 1.276 97 V CA -0.550 61.747 62.300 -0.005 0.000 0.993 97 V CB 2.461 34.288 31.823 0.006 0.000 1.076 97 V HN 0.935 nan 8.190 nan 0.000 0.434 98 D N 4.148 124.543 120.400 -0.008 0.000 2.423 98 D HA 0.449 5.090 4.640 0.001 0.000 0.238 98 D C -0.066 176.234 176.300 0.000 0.000 1.142 98 D CA 0.343 54.346 54.000 0.004 0.000 0.884 98 D CB 0.495 41.300 40.800 0.008 0.000 1.199 98 D HN 0.454 nan 8.370 nan 0.000 0.438 99 R N 0.033 120.532 120.500 -0.002 0.000 2.764 99 R HA 0.807 5.148 4.340 0.001 0.000 0.270 99 R C -0.022 176.178 176.300 -0.165 0.000 1.014 99 R CA -0.920 55.148 56.100 -0.053 0.000 0.904 99 R CB 2.120 32.389 30.300 -0.052 0.000 1.236 99 R HN 0.640 nan 8.270 nan 0.000 0.466 100 G N -0.480 108.119 108.800 -0.335 0.000 2.321 100 G HA2 0.165 4.126 3.960 0.001 0.000 0.296 100 G HA3 0.165 4.126 3.960 0.001 0.000 0.296 100 G C -0.388 174.174 174.900 -0.563 0.000 1.287 100 G CA -0.645 43.875 45.100 -0.967 0.000 0.846 100 G HN 0.379 nan 8.290 nan 0.000 0.508 101 W N 0.437 121.204 121.300 -0.888 0.000 2.304 101 W HA -0.100 4.561 4.660 0.002 0.000 0.315 101 W C 2.550 178.971 176.519 -0.164 0.000 1.233 101 W CA 2.000 59.147 57.345 -0.329 0.000 1.261 101 W CB -1.335 28.058 29.460 -0.113 0.000 1.150 101 W HN 0.790 nan 8.180 nan 0.000 0.494 102 G N 0.351 109.229 108.800 0.130 0.000 2.564 102 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 102 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 102 G C 0.350 175.283 174.900 0.056 0.000 1.120 102 G CA 1.188 46.355 45.100 0.111 0.000 0.752 102 G HN 0.499 nan 8.290 nan 0.000 0.558 103 N N -2.460 116.251 118.700 0.018 0.000 2.598 103 N HA 0.374 5.115 4.740 0.001 0.000 0.295 103 N C 0.686 176.196 175.510 -0.001 0.000 1.729 103 N CA -0.065 52.992 53.050 0.012 0.000 0.877 103 N CB 0.329 38.823 38.487 0.012 0.000 1.405 103 N HN 0.192 nan 8.380 nan 0.000 0.491 104 G N -0.032 108.770 108.800 0.003 0.000 2.272 104 G HA2 -0.254 3.706 3.960 0.001 0.000 0.280 104 G HA3 -0.254 3.706 3.960 0.001 0.000 0.280 104 G C -0.317 174.578 174.900 -0.009 0.000 1.067 104 G CA 0.112 45.209 45.100 -0.004 0.000 0.902 104 G HN 0.548 nan 8.290 nan 0.000 0.500 105 c N -0.672 117.923 118.600 -0.010 0.000 2.535 105 c HA 0.685 5.256 4.570 0.001 0.000 0.319 105 c C 1.546 175.672 174.090 0.059 0.000 1.171 105 c CA 0.040 56.360 56.329 -0.015 0.000 1.394 105 c CB 1.563 44.030 42.510 -0.071 0.000 1.990 105 c HN 0.857 nan 8.230 nan 0.000 0.466 106 G N 1.423 110.281 108.800 0.097 0.000 2.985 106 G HA2 0.293 4.254 3.960 0.001 0.000 0.209 106 G HA3 0.293 4.254 3.960 0.001 0.000 0.209 106 G C 0.029 175.083 174.900 0.256 0.000 1.165 106 G CA 0.479 45.723 45.100 0.241 0.000 0.776 106 G HN 0.666 nan 8.290 nan 0.000 0.541 107 L N -0.115 121.141 121.223 0.055 0.000 2.568 107 L HA 0.540 4.880 4.340 0.001 0.000 0.262 107 L C -1.076 175.764 176.870 -0.050 0.000 0.980 107 L CA -1.065 53.798 54.840 0.040 0.000 0.882 107 L CB 0.953 43.052 42.059 0.066 0.000 1.198 107 L HN -0.062 nan 8.230 nan 0.000 0.425 108 F N 4.018 123.903 119.950 -0.109 0.000 2.593 108 F HA 0.475 5.003 4.527 0.001 0.000 0.393 108 F C 1.376 177.131 175.800 -0.075 0.000 1.037 108 F CA 1.595 59.520 58.000 -0.126 0.000 1.195 108 F CB 0.415 39.289 39.000 -0.209 0.000 1.034 108 F HN 0.583 nan 8.300 nan 0.000 0.552 109 G N 2.781 111.630 108.800 0.081 0.000 2.320 109 G HA2 0.226 4.187 3.960 0.001 0.000 0.296 109 G HA3 0.226 4.187 3.960 0.001 0.000 0.296 109 G C -1.747 173.163 174.900 0.017 0.000 1.306 109 G CA -1.244 43.882 45.100 0.044 0.000 0.836 109 G HN 0.161 nan 8.290 nan 0.000 0.517 110 K N 0.754 121.159 120.400 0.007 0.000 2.310 110 K HA 0.440 4.760 4.320 0.001 0.000 0.290 110 K C 0.675 177.269 176.600 -0.009 0.000 1.077 110 K CA 0.009 56.294 56.287 -0.002 0.000 0.922 110 K CB 0.884 33.380 32.500 -0.006 0.000 1.057 110 K HN 0.768 nan 8.250 nan 0.000 0.479 111 G N 1.488 110.281 108.800 -0.011 0.000 2.420 111 G HA2 0.115 4.076 3.960 0.001 0.000 0.284 111 G HA3 0.115 4.076 3.960 0.001 0.000 0.284 111 G C 0.135 175.023 174.900 -0.019 0.000 1.177 111 G CA -0.362 44.729 45.100 -0.015 0.000 0.841 111 G HN 0.484 nan 8.290 nan 0.000 0.527 112 S N -0.003 115.681 115.700 -0.027 0.000 2.606 112 S HA 0.541 5.012 4.470 0.001 0.000 0.257 112 S C -0.037 174.543 174.600 -0.034 0.000 1.327 112 S CA -0.188 57.987 58.200 -0.042 0.000 0.984 112 S CB 0.150 63.312 63.200 -0.063 0.000 0.941 112 S HN 0.503 nan 8.310 nan 0.000 0.576 113 I N 1.219 121.763 120.570 -0.044 0.000 2.739 113 I HA 0.247 4.418 4.170 0.001 0.000 0.288 113 I C -2.185 173.913 176.117 -0.033 0.000 1.582 113 I CA -0.452 60.835 61.300 -0.022 0.000 1.035 113 I CB 2.225 40.226 38.000 0.001 0.000 1.432 113 I HN 0.571 nan 8.210 nan 0.000 0.444 114 D N 4.072 124.466 120.400 -0.009 0.000 2.686 114 D HA 0.425 5.065 4.640 0.001 0.000 0.249 114 D C -1.193 175.142 176.300 0.059 0.000 1.260 114 D CA 0.098 54.099 54.000 0.001 0.000 0.910 114 D CB 2.167 42.955 40.800 -0.021 0.000 1.323 114 D HN 0.294 nan 8.370 nan 0.000 0.561 115 T N 2.844 117.459 114.554 0.102 0.000 2.771 115 T HA 0.472 4.823 4.350 0.001 0.000 0.281 115 T C -0.490 174.366 174.700 0.260 0.000 0.982 115 T CA -0.207 62.006 62.100 0.189 0.000 0.978 115 T CB 0.577 69.609 68.868 0.275 0.000 0.930 115 T HN 0.391 nan 8.240 nan 0.000 0.447 116 c N 3.020 121.764 118.600 0.239 0.000 2.561 116 c HA 0.991 5.561 4.570 0.001 0.000 0.319 116 c C -0.012 174.271 174.090 0.323 0.000 1.198 116 c CA -0.443 56.076 56.329 0.316 0.000 1.665 116 c CB 0.855 43.547 42.510 0.304 0.000 2.258 116 c HN 1.036 nan 8.230 nan 0.000 0.493 117 A N 2.402 125.393 122.820 0.285 0.000 2.540 117 A HA 0.640 4.961 4.320 0.001 0.000 0.297 117 A C -1.115 176.225 177.584 -0.406 0.000 1.056 117 A CA -0.559 51.466 52.037 -0.020 0.000 0.700 117 A CB 0.894 19.840 19.000 -0.090 0.000 1.280 117 A HN 0.845 nan 8.150 nan 0.000 0.398 118 K N 1.005 120.854 120.400 -0.918 0.000 2.295 118 K HA 0.435 4.756 4.320 0.001 0.000 0.270 118 K C -1.203 175.192 176.600 -0.341 0.000 1.011 118 K CA -0.053 55.650 56.287 -0.973 0.000 0.953 118 K CB 0.410 32.332 32.500 -0.964 0.000 0.956 118 K HN 0.597 nan 8.250 nan 0.000 0.477 119 F N 2.830 122.583 119.950 -0.328 0.000 2.444 119 F HA 0.549 5.077 4.527 0.001 0.000 0.342 119 F C -0.975 174.699 175.800 -0.210 0.000 1.121 119 F CA -0.393 57.467 58.000 -0.233 0.000 0.997 119 F CB 1.331 40.231 39.000 -0.166 0.000 1.130 119 F HN 0.542 nan 8.300 nan 0.000 0.454 120 A N 5.099 127.348 122.820 -0.952 0.000 2.435 120 A HA 0.664 4.985 4.320 0.001 0.000 0.304 120 A C -1.556 175.370 177.584 -1.098 0.000 1.064 120 A CA -0.670 50.908 52.037 -0.766 0.000 0.727 120 A CB 1.181 19.938 19.000 -0.404 0.000 1.284 120 A HN 0.889 nan 8.150 nan 0.000 0.415 121 c N 0.680 118.784 118.600 -0.827 0.000 2.341 121 c HA 0.662 5.233 4.570 0.001 0.000 0.338 121 c C 1.377 175.212 174.090 -0.426 0.000 1.257 121 c CA 0.066 55.915 56.329 -0.800 0.000 1.883 121 c CB 1.002 42.900 42.510 -1.020 0.000 2.334 121 c HN 0.854 nan 8.230 nan 0.000 0.524 122 S N 1.011 116.472 115.700 -0.398 0.000 2.506 122 S HA 0.163 4.634 4.470 0.001 0.000 0.219 122 S C 0.202 174.650 174.600 -0.253 0.000 1.031 122 S CA 0.178 58.219 58.200 -0.265 0.000 0.911 122 S CB 0.355 63.415 63.200 -0.233 0.000 0.812 122 S HN 0.963 nan 8.310 nan 0.000 0.497 123 T N 1.125 115.446 114.554 -0.388 0.000 3.237 123 T HA 0.504 4.855 4.350 0.001 0.000 0.319 123 T C -1.484 172.852 174.700 -0.607 0.000 1.037 123 T CA -1.005 60.793 62.100 -0.503 0.000 1.048 123 T CB 1.701 70.125 68.868 -0.740 0.000 1.081 123 T HN -0.009 nan 8.240 nan 0.000 0.455 124 K N 1.866 122.146 120.400 -0.200 0.000 2.164 124 K HA 0.754 5.075 4.320 0.001 0.000 0.258 124 K C -0.396 176.388 176.600 0.306 0.000 0.951 124 K CA -1.133 55.218 56.287 0.105 0.000 0.844 124 K CB 2.152 34.830 32.500 0.296 0.000 1.099 124 K HN 0.742 nan 8.250 nan 0.000 0.435 125 A N 4.604 127.740 122.820 0.525 0.000 2.621 125 A HA 0.315 4.636 4.320 0.001 0.000 0.329 125 A C 0.063 177.875 177.584 0.379 0.000 1.458 125 A CA -0.773 51.584 52.037 0.534 0.000 1.052 125 A CB -0.632 18.706 19.000 0.564 0.000 1.142 125 A HN 0.741 nan 8.150 nan 0.000 0.523 126 I N 2.257 122.971 120.570 0.240 0.000 2.452 126 I HA 0.359 4.530 4.170 0.001 0.000 0.287 126 I C 0.957 177.122 176.117 0.080 0.000 1.079 126 I CA -0.093 61.293 61.300 0.143 0.000 1.387 126 I CB 0.872 38.907 38.000 0.059 0.000 1.404 126 I HN 0.529 nan 8.210 nan 0.000 0.522 127 G N 6.447 115.310 108.800 0.105 0.000 2.322 127 G HA2 0.660 4.621 3.960 0.001 0.000 0.309 127 G HA3 0.660 4.621 3.960 0.001 0.000 0.309 127 G C -0.307 174.549 174.900 -0.073 0.000 1.121 127 G CA -0.684 44.348 45.100 -0.113 0.000 0.886 127 G HN 0.658 nan 8.290 nan 0.000 0.447 128 R N 0.553 121.015 120.500 -0.064 0.000 2.912 128 R HA 0.803 5.143 4.340 0.001 0.000 0.262 128 R C -0.756 175.621 176.300 0.128 0.000 1.057 128 R CA -0.817 55.302 56.100 0.031 0.000 0.981 128 R CB 2.337 32.625 30.300 -0.020 0.000 1.201 128 R HN 0.488 nan 8.270 nan 0.000 0.484 129 T N 0.680 115.301 114.554 0.111 0.000 2.903 129 T HA 0.737 5.087 4.350 0.001 0.000 0.299 129 T C -1.241 173.470 174.700 0.019 0.000 1.093 129 T CA -0.609 61.526 62.100 0.058 0.000 1.002 129 T CB 0.955 69.887 68.868 0.107 0.000 1.127 129 T HN 0.460 nan 8.240 nan 0.000 0.488 130 I N 2.560 123.112 120.570 -0.029 0.000 3.074 130 I HA 0.691 4.861 4.170 0.001 0.000 0.310 130 I C -1.007 175.088 176.117 -0.037 0.000 1.153 130 I CA -1.050 60.237 61.300 -0.021 0.000 0.993 130 I CB 2.317 40.303 38.000 -0.024 0.000 1.237 130 I HN 0.450 nan 8.210 nan 0.000 0.443 131 L N 1.183 122.390 121.223 -0.026 0.000 2.656 131 L HA 0.321 4.661 4.340 0.001 0.000 0.252 131 L C 0.845 177.704 176.870 -0.018 0.000 1.129 131 L CA -0.920 53.906 54.840 -0.024 0.000 0.962 131 L CB 2.106 44.157 42.059 -0.014 0.000 1.565 131 L HN 0.724 nan 8.230 nan 0.000 0.389 132 K N -0.283 120.113 120.400 -0.007 0.000 2.113 132 K HA -0.181 4.140 4.320 0.001 0.000 0.208 132 K C 0.768 177.370 176.600 0.003 0.000 1.047 132 K CA 2.103 58.394 56.287 0.006 0.000 0.928 132 K CB -0.173 32.336 32.500 0.015 0.000 0.716 132 K HN 0.518 nan 8.250 nan 0.000 0.446 133 E N 0.309 120.510 120.200 0.000 0.000 2.505 133 E HA -0.001 4.350 4.350 0.001 0.000 0.197 133 E C 0.300 176.896 176.600 -0.007 0.000 1.111 133 E CA 0.088 56.489 56.400 0.002 0.000 0.887 133 E CB 0.047 29.750 29.700 0.005 0.000 0.913 133 E HN 0.439 nan 8.360 nan 0.000 0.517 134 N N -0.265 118.423 118.700 -0.020 0.000 1.952 134 N HA 0.109 4.850 4.740 0.001 0.000 0.228 134 N C -0.225 175.241 175.510 -0.072 0.000 1.398 134 N CA -0.000 53.029 53.050 -0.034 0.000 0.817 134 N CB 1.135 39.609 38.487 -0.021 0.000 1.101 134 N HN 0.043 nan 8.380 nan 0.000 0.498 135 I N 2.286 122.798 120.570 -0.097 0.000 2.352 135 I HA 0.154 4.325 4.170 0.001 0.000 0.290 135 I C 0.289 176.230 176.117 -0.293 0.000 1.036 135 I CA -0.132 61.044 61.300 -0.208 0.000 1.336 135 I CB 0.662 38.520 38.000 -0.238 0.000 1.407 135 I HN -0.334 nan 8.210 nan 0.000 0.497 136 K N 5.480 125.678 120.400 -0.336 0.000 2.090 136 K HA 0.518 4.839 4.320 0.001 0.000 0.249 136 K C -1.386 174.907 176.600 -0.511 0.000 0.995 136 K CA -0.580 55.535 56.287 -0.286 0.000 0.914 136 K CB 1.073 33.469 32.500 -0.174 0.000 1.057 136 K HN 0.337 nan 8.250 nan 0.000 0.462 137 Y N 0.731 120.984 120.300 -0.078 0.000 2.344 137 Y HA 0.127 4.678 4.550 0.001 0.000 0.328 137 Y C -0.489 175.317 175.900 -0.156 0.000 1.067 137 Y CA -0.682 57.359 58.100 -0.098 0.000 1.247 137 Y CB 1.297 39.706 38.460 -0.086 0.000 1.113 137 Y HN 0.518 nan 8.280 nan 0.000 0.465 138 E N 2.507 122.688 120.200 -0.032 0.000 2.417 138 E HA 0.301 4.652 4.350 0.001 0.000 0.261 138 E C -0.860 175.610 176.600 -0.218 0.000 1.000 138 E CA 0.162 56.476 56.400 -0.142 0.000 0.919 138 E CB 0.925 30.563 29.700 -0.103 0.000 0.955 138 E HN 0.268 nan 8.360 nan 0.000 0.455 139 V N 3.477 123.097 119.914 -0.491 0.000 2.443 139 V HA 0.283 4.404 4.120 0.001 0.000 0.272 139 V C -0.007 175.706 176.094 -0.635 0.000 1.002 139 V CA -0.725 61.235 62.300 -0.566 0.000 0.840 139 V CB 1.233 32.623 31.823 -0.723 0.000 1.042 139 V HN 0.747 nan 8.190 nan 0.000 0.446 140 A N 5.812 128.486 122.820 -0.244 0.000 2.371 140 A HA 0.813 5.134 4.320 0.001 0.000 0.257 140 A C -0.380 177.221 177.584 0.027 0.000 1.089 140 A CA -0.032 51.942 52.037 -0.105 0.000 0.794 140 A CB 0.408 19.433 19.000 0.041 0.000 1.029 140 A HN 0.739 nan 8.150 nan 0.000 0.488 141 I N 1.361 121.940 120.570 0.015 0.000 2.499 141 I HA 0.409 4.580 4.170 0.001 0.000 0.288 141 I C -1.309 174.780 176.117 -0.047 0.000 1.048 141 I CA -0.183 61.187 61.300 0.117 0.000 1.062 141 I CB 1.770 39.886 38.000 0.193 0.000 1.238 141 I HN 0.567 nan 8.210 nan 0.000 0.426 142 F N 5.241 125.163 119.950 -0.047 0.000 2.541 142 F HA 0.749 5.277 4.527 0.001 0.000 0.331 142 F C -0.020 175.603 175.800 -0.295 0.000 1.057 142 F CA -0.871 57.066 58.000 -0.105 0.000 0.975 142 F CB 1.894 40.883 39.000 -0.019 0.000 1.246 142 F HN -0.068 nan 8.300 nan 0.000 0.484 143 V N 0.422 120.207 119.914 -0.215 0.000 2.932 143 V HA 0.436 4.557 4.120 0.001 0.000 0.307 143 V C -0.924 174.910 176.094 -0.433 0.000 1.147 143 V CA -0.999 61.001 62.300 -0.500 0.000 0.951 143 V CB 2.120 33.581 31.823 -0.604 0.000 1.031 143 V HN 0.839 nan 8.190 nan 0.000 0.426 164 A N -0.382 122.378 122.820 -0.100 0.000 4.504 164 A HA 0.955 5.276 4.320 0.001 0.000 0.202 164 A C -0.466 177.021 177.584 -0.161 0.000 0.770 164 A CA -0.050 51.849 52.037 -0.230 0.000 0.714 164 A CB 0.850 19.499 19.000 -0.585 0.000 1.741 164 A HN 0.523 nan 8.150 nan 0.000 0.888 165 G N -1.192 107.467 108.800 -0.235 0.000 2.375 165 G HA2 0.539 4.499 3.960 0.001 0.000 0.663 165 G HA3 0.539 4.499 3.960 0.001 0.000 0.663 165 G C -0.814 174.072 174.900 -0.024 0.000 1.391 165 G CA -0.147 44.899 45.100 -0.089 0.000 0.949 165 G HN 1.452 nan 8.290 nan 0.000 0.646 166 R N -0.873 119.646 120.500 0.031 0.000 2.923 166 R HA 0.979 5.320 4.340 0.001 0.000 0.252 166 R C -0.198 176.216 176.300 0.191 0.000 1.130 166 R CA -0.781 55.329 56.100 0.016 0.000 1.043 166 R CB 1.622 31.871 30.300 -0.084 0.000 1.205 166 R HN 1.570 nan 8.270 nan 0.000 0.495 167 F N -2.433 117.477 119.950 -0.065 0.000 2.926 167 F HA 0.575 5.103 4.527 0.001 0.000 0.321 167 F C -1.563 174.130 175.800 -0.179 0.000 1.168 167 F CA -1.077 56.820 58.000 -0.172 0.000 0.890 167 F CB 0.979 39.770 39.000 -0.348 0.000 1.357 167 F HN 0.779 nan 8.300 nan 0.000 0.468 168 S N 1.326 117.000 115.700 -0.043 0.000 2.600 168 S HA 0.900 5.371 4.470 0.001 0.000 0.300 168 S C -1.548 173.060 174.600 0.013 0.000 1.087 168 S CA -0.617 57.542 58.200 -0.068 0.000 0.965 168 S CB 2.062 65.220 63.200 -0.070 0.000 1.089 168 S HN 0.719 nan 8.310 nan 0.000 0.496 169 I N 2.232 122.844 120.570 0.071 0.000 2.569 169 I HA 0.510 4.681 4.170 0.001 0.000 0.290 169 I C 0.024 176.257 176.117 0.193 0.000 1.088 169 I CA -0.134 61.249 61.300 0.138 0.000 1.047 169 I CB 1.932 40.030 38.000 0.163 0.000 1.237 169 I HN 1.085 nan 8.210 nan 0.000 0.421 170 T N 2.816 117.448 114.554 0.131 0.000 2.912 170 T HA 0.554 4.905 4.350 0.001 0.000 0.288 170 T C -2.366 172.402 174.700 0.113 0.000 1.030 170 T CA -2.015 60.158 62.100 0.121 0.000 1.020 170 T CB 2.272 71.169 68.868 0.048 0.000 1.056 170 T HN 0.223 nan 8.240 nan 0.000 0.480 171 P HA 0.044 nan 4.420 nan 0.000 0.225 171 P C 1.300 178.625 177.300 0.043 0.000 1.148 171 P CA 0.885 64.026 63.100 0.069 0.000 0.779 171 P CB -0.128 31.613 31.700 0.068 0.000 0.780 172 A N 0.182 123.027 122.820 0.041 0.000 1.831 172 A HA 0.271 4.592 4.320 0.001 0.000 0.213 172 A C 1.532 179.136 177.584 0.034 0.000 1.223 172 A CA 1.285 53.340 52.037 0.030 0.000 0.604 172 A CB -1.113 17.901 19.000 0.024 0.000 0.878 172 A HN 0.187 nan 8.150 nan 0.000 0.450 173 A N -0.225 122.620 122.820 0.043 0.000 2.690 173 A HA 0.614 4.935 4.320 0.001 0.000 0.342 173 A C -1.922 175.705 177.584 0.072 0.000 1.410 173 A CA -1.279 50.790 52.037 0.053 0.000 0.958 173 A CB 0.356 19.389 19.000 0.055 0.000 1.153 173 A HN 0.249 nan 8.150 nan 0.000 0.497 174 P HA -0.060 nan 4.420 nan 0.000 0.217 174 P C 1.030 178.393 177.300 0.106 0.000 1.154 174 P CA 1.107 64.251 63.100 0.072 0.000 0.841 174 P CB 0.057 31.779 31.700 0.036 0.000 0.790 175 S N -1.024 114.733 115.700 0.096 0.000 2.633 175 S HA 0.282 4.753 4.470 0.001 0.000 0.257 175 S C -0.596 174.126 174.600 0.204 0.000 1.265 175 S CA -0.055 58.214 58.200 0.115 0.000 0.980 175 S CB -0.108 63.128 63.200 0.059 0.000 1.017 175 S HN 0.179 nan 8.310 nan 0.000 0.577 176 Y N -1.359 118.909 120.300 -0.053 0.000 2.276 176 Y HA 0.246 4.797 4.550 0.001 0.000 0.321 176 Y C -1.304 174.452 175.900 -0.240 0.000 1.375 176 Y CA -0.436 57.558 58.100 -0.177 0.000 1.347 176 Y CB 0.565 38.847 38.460 -0.297 0.000 1.287 176 Y HN 0.857 nan 8.280 nan 0.000 0.433 177 T N 7.054 121.167 114.554 -0.735 0.000 2.749 177 T HA 0.482 4.833 4.350 0.001 0.000 0.287 177 T C -0.801 173.448 174.700 -0.752 0.000 0.970 177 T CA -0.419 61.349 62.100 -0.554 0.000 0.980 177 T CB 0.486 69.151 68.868 -0.339 0.000 0.924 177 T HN 0.534 nan 8.240 nan 0.000 0.456 178 L N 4.531 125.463 121.223 -0.484 0.000 2.265 178 L HA 0.422 4.763 4.340 0.001 0.000 0.289 178 L C 0.019 176.781 176.870 -0.180 0.000 1.033 178 L CA -0.949 53.679 54.840 -0.353 0.000 0.814 178 L CB 0.665 42.605 42.059 -0.198 0.000 1.203 178 L HN 0.345 nan 8.230 nan 0.000 0.423 179 K N 6.018 126.326 120.400 -0.152 0.000 2.379 179 K HA 0.178 4.499 4.320 0.001 0.000 0.284 179 K C 0.268 176.855 176.600 -0.022 0.000 1.044 179 K CA -0.012 56.230 56.287 -0.076 0.000 0.974 179 K CB 1.308 33.766 32.500 -0.069 0.000 0.962 179 K HN 0.640 nan 8.250 nan 0.000 0.474 180 L N 1.708 122.941 121.223 0.017 0.000 2.959 180 L HA 0.133 4.474 4.340 0.001 0.000 0.259 180 L C 1.224 178.169 176.870 0.125 0.000 1.185 180 L CA 0.027 54.916 54.840 0.082 0.000 0.998 180 L CB 0.148 42.270 42.059 0.105 0.000 1.337 180 L HN 1.027 nan 8.230 nan 0.000 0.555 181 G N 1.211 110.044 108.800 0.055 0.000 2.561 181 G HA2 -0.430 3.530 3.960 0.001 0.000 0.289 181 G HA3 -0.430 3.530 3.960 0.001 0.000 0.289 181 G C 0.723 175.626 174.900 0.005 0.000 1.169 181 G CA 0.641 45.756 45.100 0.025 0.000 0.980 181 G HN 0.380 nan 8.290 nan 0.000 0.550 182 E N -0.226 119.937 120.200 -0.063 0.000 2.463 182 E HA -0.041 4.310 4.350 0.001 0.000 0.201 182 E C 1.975 178.472 176.600 -0.172 0.000 1.045 182 E CA 1.249 57.563 56.400 -0.143 0.000 0.872 182 E CB -0.124 29.441 29.700 -0.224 0.000 0.797 182 E HN 0.588 nan 8.360 nan 0.000 0.538 183 Y N -0.788 119.510 120.300 -0.004 0.000 2.397 183 Y HA 0.208 4.759 4.550 0.002 0.000 0.292 183 Y C 1.390 177.285 175.900 -0.008 0.000 1.115 183 Y CA 0.823 58.921 58.100 -0.003 0.000 1.208 183 Y CB 0.737 39.196 38.460 -0.002 0.000 1.046 183 Y HN 0.164 nan 8.280 nan 0.000 0.552 184 G N 0.158 109.035 108.800 0.128 0.000 2.297 184 G HA2 0.044 4.005 3.960 0.001 0.000 0.209 184 G HA3 0.044 4.005 3.960 0.001 0.000 0.209 184 G C -1.011 173.912 174.900 0.038 0.000 1.267 184 G CA -0.361 44.777 45.100 0.063 0.000 1.127 184 G HN 0.265 nan 8.290 nan 0.000 0.498 185 E N -2.206 118.000 120.200 0.010 0.000 2.456 185 E HA 0.747 5.097 4.350 0.001 0.000 0.276 185 E C -1.292 175.293 176.600 -0.025 0.000 0.981 185 E CA -1.003 55.382 56.400 -0.025 0.000 0.814 185 E CB 2.383 32.049 29.700 -0.057 0.000 1.382 185 E HN 1.340 nan 8.360 nan 0.000 0.459 186 V N 0.366 120.248 119.914 -0.053 0.000 2.655 186 V HA 0.330 4.451 4.120 0.001 0.000 0.301 186 V C -0.371 175.688 176.094 -0.059 0.000 1.082 186 V CA -0.966 61.316 62.300 -0.029 0.000 0.899 186 V CB 1.348 33.174 31.823 0.006 0.000 1.014 186 V HN 0.809 nan 8.190 nan 0.000 0.429 187 T N 3.248 117.781 114.554 -0.034 0.000 2.913 187 T HA 0.524 4.875 4.350 0.001 0.000 0.297 187 T C -0.025 174.689 174.700 0.024 0.000 1.029 187 T CA -0.210 61.871 62.100 -0.032 0.000 1.104 187 T CB 1.495 70.353 68.868 -0.016 0.000 0.964 187 T HN 0.576 nan 8.240 nan 0.000 0.532 188 V N 3.496 123.439 119.914 0.049 0.000 2.558 188 V HA 0.171 4.292 4.120 0.001 0.000 0.261 188 V C -0.502 175.653 176.094 0.102 0.000 0.958 188 V CA -1.058 61.306 62.300 0.107 0.000 0.852 188 V CB 0.994 32.937 31.823 0.200 0.000 1.067 188 V HN 0.833 nan 8.190 nan 0.000 0.468 189 D N 1.717 122.155 120.400 0.063 0.000 2.390 189 D HA 0.394 5.035 4.640 0.001 0.000 0.236 189 D C 0.128 176.451 176.300 0.037 0.000 1.189 189 D CA 0.350 54.375 54.000 0.042 0.000 0.887 189 D CB 1.134 41.943 40.800 0.014 0.000 1.198 189 D HN 0.487 nan 8.370 nan 0.000 0.444 190 c N 0.029 118.638 118.600 0.015 0.000 3.332 190 c HA 0.527 5.098 4.570 0.001 0.000 0.329 190 c C -0.764 173.294 174.090 -0.053 0.000 1.434 190 c CA -0.540 55.776 56.329 -0.022 0.000 1.314 190 c CB 1.945 44.442 42.510 -0.021 0.000 1.664 190 c HN 0.699 nan 8.230 nan 0.000 0.457 191 E N 0.815 120.948 120.200 -0.111 0.000 2.642 191 E HA 0.394 4.745 4.350 0.001 0.000 0.284 191 E C -2.592 173.868 176.600 -0.234 0.000 1.039 191 E CA -1.004 55.320 56.400 -0.127 0.000 0.777 191 E CB 0.954 30.592 29.700 -0.103 0.000 1.473 191 E HN 0.301 nan 8.360 nan 0.000 0.388 192 P HA 0.178 nan 4.420 nan 0.000 0.226 192 P C -0.486 176.661 177.300 -0.255 0.000 1.758 192 P CA -0.247 62.614 63.100 -0.399 0.000 0.896 192 P CB -0.096 31.502 31.700 -0.169 0.000 1.784 193 R N 0.505 120.851 120.500 -0.255 0.000 2.817 193 R HA 0.233 4.573 4.340 0.001 0.000 0.264 193 R C 1.149 177.424 176.300 -0.042 0.000 1.009 193 R CA 0.684 56.719 56.100 -0.109 0.000 1.133 193 R CB 0.209 30.480 30.300 -0.049 0.000 1.013 193 R HN 0.305 nan 8.270 nan 0.000 0.453 194 S N -0.327 115.423 115.700 0.082 0.000 3.137 194 S HA 0.563 5.034 4.470 0.001 0.000 0.292 194 S C 0.709 175.370 174.600 0.102 0.000 1.041 194 S CA -0.318 57.962 58.200 0.133 0.000 0.956 194 S CB 1.367 64.646 63.200 0.131 0.000 1.360 194 S HN 0.577 nan 8.310 nan 0.000 0.690 195 G N -0.209 108.618 108.800 0.045 0.000 2.834 195 G HA2 0.292 4.253 3.960 0.001 0.000 0.198 195 G HA3 0.292 4.253 3.960 0.001 0.000 0.198 195 G C 0.387 175.244 174.900 -0.072 0.000 1.070 195 G CA -0.141 44.955 45.100 -0.007 0.000 0.771 195 G HN 0.765 nan 8.290 nan 0.000 0.601 196 I N 2.032 122.540 120.570 -0.103 0.000 2.752 196 I HA 0.110 4.281 4.170 0.001 0.000 0.287 196 I C -1.005 174.980 176.117 -0.219 0.000 1.188 196 I CA -0.395 60.770 61.300 -0.224 0.000 1.427 196 I CB 0.802 38.673 38.000 -0.216 0.000 1.365 196 I HN -0.012 nan 8.210 nan 0.000 0.585 197 D N 6.166 126.365 120.400 -0.335 0.000 2.416 197 D HA 0.109 4.750 4.640 0.001 0.000 0.240 197 D C 0.108 176.290 176.300 -0.196 0.000 1.250 197 D CA 0.082 53.947 54.000 -0.225 0.000 0.967 197 D CB 0.212 40.888 40.800 -0.207 0.000 1.059 197 D HN 0.529 nan 8.370 nan 0.000 0.512 198 T N -0.098 114.380 114.554 -0.128 0.000 2.937 198 T HA -0.010 4.341 4.350 0.001 0.000 0.316 198 T C 0.929 175.575 174.700 -0.090 0.000 1.079 198 T CA -0.647 61.391 62.100 -0.103 0.000 1.131 198 T CB 0.372 69.201 68.868 -0.064 0.000 1.000 198 T HN 0.417 nan 8.240 nan 0.000 0.549 199 N N 0.274 118.905 118.700 -0.115 0.000 2.754 199 N HA -0.222 4.519 4.740 0.001 0.000 0.248 199 N C 0.373 175.834 175.510 -0.081 0.000 1.093 199 N CA 1.109 54.093 53.050 -0.110 0.000 0.699 199 N CB -1.291 37.169 38.487 -0.045 0.000 1.016 199 N HN 1.008 nan 8.380 nan 0.000 0.552 200 A N -2.007 120.762 122.820 -0.084 0.000 2.591 200 A HA 0.334 4.655 4.320 0.001 0.000 0.204 200 A C -0.377 177.380 177.584 0.289 0.000 1.410 200 A CA 0.035 52.120 52.037 0.079 0.000 1.065 200 A CB 0.469 19.524 19.000 0.091 0.000 1.362 200 A HN 0.218 nan 8.150 nan 0.000 0.566 201 Y N -1.776 118.338 120.300 -0.311 0.000 2.633 201 Y HA 0.752 5.303 4.550 0.001 0.000 0.339 201 Y C -0.753 174.814 175.900 -0.555 0.000 1.045 201 Y CA -2.133 55.800 58.100 -0.279 0.000 1.098 201 Y CB 1.115 39.455 38.460 -0.201 0.000 1.296 201 Y HN 0.173 nan 8.280 nan 0.000 0.494 202 Y N -1.357 118.924 120.300 -0.033 0.000 2.581 202 Y HA 0.592 5.143 4.550 0.001 0.000 0.345 202 Y C -0.852 174.950 175.900 -0.162 0.000 1.036 202 Y CA -1.373 56.630 58.100 -0.161 0.000 1.042 202 Y CB 1.739 39.945 38.460 -0.423 0.000 1.289 202 Y HN 0.113 nan 8.280 nan 0.000 0.471 203 V N 3.012 122.929 119.914 0.005 0.000 2.288 203 V HA 0.255 4.376 4.120 0.001 0.000 0.266 203 V C -0.116 175.933 176.094 -0.075 0.000 1.048 203 V CA -0.450 61.837 62.300 -0.022 0.000 0.842 203 V CB 0.250 32.062 31.823 -0.018 0.000 1.064 203 V HN 0.685 nan 8.190 nan 0.000 0.472 204 M N 4.323 123.920 119.600 -0.006 0.000 2.250 204 M HA 0.449 4.929 4.480 0.001 0.000 0.344 204 M C 0.141 176.521 176.300 0.133 0.000 1.150 204 M CA 0.864 56.204 55.300 0.067 0.000 1.147 204 M CB 1.230 33.938 32.600 0.179 0.000 1.498 204 M HN 0.549 nan 8.290 nan 0.000 0.461 205 T N 4.488 119.124 114.554 0.137 0.000 3.068 205 T HA 0.458 4.809 4.350 0.001 0.000 0.364 205 T C -0.996 173.836 174.700 0.219 0.000 1.161 205 T CA -0.659 61.527 62.100 0.144 0.000 1.155 205 T CB 0.079 68.941 68.868 -0.010 0.000 1.060 205 T HN 0.450 nan 8.240 nan 0.000 0.513 206 V N 3.176 123.248 119.914 0.264 0.000 2.406 206 V HA 0.667 4.787 4.120 0.001 0.000 0.272 206 V C 1.428 177.666 176.094 0.239 0.000 1.043 206 V CA 0.479 62.857 62.300 0.129 0.000 0.915 206 V CB 0.306 32.105 31.823 -0.041 0.000 0.988 206 V HN 1.121 nan 8.190 nan 0.000 0.466 207 G N 5.579 114.515 108.800 0.227 0.000 2.651 207 G HA2 -0.389 3.571 3.960 0.001 0.000 0.315 207 G HA3 -0.389 3.571 3.960 0.001 0.000 0.315 207 G C 1.074 176.109 174.900 0.225 0.000 1.258 207 G CA 1.160 46.414 45.100 0.257 0.000 1.002 207 G HN 1.118 nan 8.290 nan 0.000 0.551 208 T N -1.109 113.565 114.554 0.200 0.000 2.976 208 T HA 0.242 4.593 4.350 0.001 0.000 0.257 208 T C 1.224 176.006 174.700 0.137 0.000 1.051 208 T CA 1.412 63.603 62.100 0.152 0.000 1.141 208 T CB -0.013 68.922 68.868 0.111 0.000 0.881 208 T HN 0.682 nan 8.240 nan 0.000 0.461 209 K N 2.408 122.899 120.400 0.152 0.000 2.489 209 K HA 0.280 4.601 4.320 0.001 0.000 0.278 209 K C -0.470 176.193 176.600 0.104 0.000 1.000 209 K CA 0.226 56.550 56.287 0.061 0.000 1.012 209 K CB 0.403 32.968 32.500 0.109 0.000 0.903 209 K HN 0.213 nan 8.250 nan 0.000 0.485 210 T N 2.955 117.441 114.554 -0.113 0.000 2.888 210 T HA 0.577 4.928 4.350 0.001 0.000 0.284 210 T C -0.650 173.879 174.700 -0.285 0.000 1.017 210 T CA -0.565 61.523 62.100 -0.021 0.000 1.022 210 T CB 0.484 69.373 68.868 0.035 0.000 1.013 210 T HN 0.253 nan 8.240 nan 0.000 0.465 211 F N 0.807 120.776 119.950 0.031 0.000 2.691 211 F HA 0.703 5.231 4.527 0.001 0.000 0.334 211 F C -0.715 175.079 175.800 -0.009 0.000 1.107 211 F CA -1.325 56.684 58.000 0.013 0.000 0.991 211 F CB 1.282 40.293 39.000 0.018 0.000 1.400 211 F HN 0.291 nan 8.300 nan 0.000 0.503 212 L N 2.929 124.259 121.223 0.180 0.000 2.384 212 L HA 0.575 4.916 4.340 0.001 0.000 0.261 212 L C -0.740 176.057 176.870 -0.122 0.000 1.024 212 L CA -0.735 54.127 54.840 0.037 0.000 0.899 212 L CB 0.472 42.562 42.059 0.051 0.000 1.243 212 L HN 0.395 nan 8.230 nan 0.000 0.449 213 V N 0.765 120.631 119.914 -0.080 0.000 2.881 213 V HA 0.393 4.514 4.120 0.001 0.000 0.303 213 V C 0.278 176.176 176.094 -0.327 0.000 1.070 213 V CA -0.418 61.842 62.300 -0.068 0.000 1.074 213 V CB 0.607 32.576 31.823 0.243 0.000 1.012 213 V HN 0.644 nan 8.190 nan 0.000 0.482 214 H N 3.158 122.059 119.070 -0.282 0.000 2.761 214 H HA 0.293 4.850 4.556 0.001 0.000 0.284 214 H C 1.116 176.469 175.328 0.041 0.000 1.105 214 H CA 0.037 55.831 56.048 -0.423 0.000 1.352 214 H CB 1.018 30.600 29.762 -0.300 0.000 1.423 214 H HN 0.862 nan 8.280 nan 0.000 0.464 215 R N 2.563 123.183 120.500 0.201 0.000 3.197 215 R HA -0.412 3.929 4.340 0.001 0.000 0.533 215 R C 1.824 178.366 176.300 0.403 0.000 0.609 215 R CA 2.612 58.965 56.100 0.422 0.000 0.323 215 R CB -0.943 29.547 30.300 0.316 0.000 0.589 215 R HN 0.796 nan 8.270 nan 0.000 0.241 216 E N -1.516 118.858 120.200 0.290 0.000 2.051 216 E HA -0.224 4.127 4.350 0.001 0.000 0.192 216 E C 1.991 178.714 176.600 0.206 0.000 0.991 216 E CA 1.485 58.005 56.400 0.200 0.000 0.799 216 E CB -0.558 29.225 29.700 0.140 0.000 0.748 216 E HN 0.543 nan 8.360 nan 0.000 0.449 217 W N 0.438 121.790 121.300 0.087 0.000 2.292 217 W HA -0.322 4.339 4.660 0.001 0.000 0.304 217 W C 1.835 178.401 176.519 0.079 0.000 1.228 217 W CA 2.126 59.504 57.345 0.054 0.000 1.241 217 W CB -0.445 29.048 29.460 0.056 0.000 1.142 217 W HN 0.261 nan 8.180 nan 0.000 0.520 218 F N 0.581 120.682 119.950 0.250 0.000 2.022 218 F HA -0.101 4.426 4.527 0.001 0.000 0.293 218 F C 1.977 177.758 175.800 -0.032 0.000 1.142 218 F CA 2.015 60.089 58.000 0.123 0.000 1.177 218 F CB -0.968 38.096 39.000 0.107 0.000 0.982 218 F HN -0.296 nan 8.300 nan 0.000 0.473 219 M N 0.360 119.815 119.600 -0.242 0.000 2.915 219 M HA 0.009 4.490 4.480 0.001 0.000 0.206 219 M C -0.077 176.040 176.300 -0.305 0.000 1.271 219 M CA 0.719 55.781 55.300 -0.397 0.000 1.122 219 M CB -0.493 31.921 32.600 -0.309 0.000 1.655 219 M HN 0.181 nan 8.290 nan 0.000 0.434 220 D N -0.284 119.912 120.400 -0.339 0.000 2.539 220 D HA 0.270 4.911 4.640 0.001 0.000 0.232 220 D C -0.306 175.712 176.300 -0.469 0.000 1.256 220 D CA 0.059 53.863 54.000 -0.326 0.000 0.810 220 D CB 0.770 41.427 40.800 -0.239 0.000 1.090 220 D HN 0.236 nan 8.370 nan 0.000 0.519 221 L N 1.151 121.990 121.223 -0.640 0.000 2.326 221 L HA 0.319 4.660 4.340 0.001 0.000 0.278 221 L C 0.182 176.723 176.870 -0.549 0.000 1.092 221 L CA -0.453 53.942 54.840 -0.742 0.000 0.810 221 L CB 0.888 42.332 42.059 -1.025 0.000 1.153 221 L HN -0.108 nan 8.230 nan 0.000 0.439 222 N N 5.094 123.572 118.700 -0.369 0.000 2.663 222 N HA 0.460 5.201 4.740 0.001 0.000 0.250 222 N C -1.290 174.136 175.510 -0.141 0.000 1.129 222 N CA 0.144 53.082 53.050 -0.186 0.000 0.995 222 N CB -0.116 38.294 38.487 -0.129 0.000 1.324 222 N HN 0.404 nan 8.380 nan 0.000 0.512 223 L N 2.155 123.343 121.223 -0.058 0.000 2.622 223 L HA 0.504 4.845 4.340 0.001 0.000 0.258 223 L C -2.501 174.595 176.870 0.376 0.000 0.996 223 L CA -2.150 52.731 54.840 0.068 0.000 0.858 223 L CB 2.787 44.811 42.059 -0.059 0.000 1.449 223 L HN 0.196 nan 8.230 nan 0.000 0.411 224 P HA 0.030 nan 4.420 nan 0.000 0.268 224 P C -1.479 176.219 177.300 0.663 0.000 1.204 224 P CA 0.174 63.420 63.100 0.243 0.000 0.768 224 P CB 0.195 31.936 31.700 0.069 0.000 0.842 225 W N 1.455 123.036 121.300 0.468 0.000 3.042 225 W HA 0.519 5.181 4.660 0.002 0.000 0.337 225 W C -0.750 175.710 176.519 -0.099 0.000 1.086 225 W CA -1.032 56.440 57.345 0.213 0.000 1.236 225 W CB 0.495 29.842 29.460 -0.188 0.000 1.381 225 W HN 0.222 nan 8.180 nan 0.000 0.472 226 S N 1.742 117.231 115.700 -0.351 0.000 2.624 226 S HA 0.610 5.081 4.470 0.001 0.000 0.263 226 S C 0.171 174.690 174.600 -0.134 0.000 1.287 226 S CA 0.371 58.224 58.200 -0.578 0.000 0.990 226 S CB 1.487 64.081 63.200 -1.010 0.000 0.950 226 S HN 0.498 nan 8.310 nan 0.000 0.561 227 S N 0.387 116.018 115.700 -0.116 0.000 4.225 227 S HA 0.693 5.164 4.470 0.001 0.000 0.215 227 S C -0.335 174.234 174.600 -0.052 0.000 1.051 227 S CA -0.161 58.033 58.200 -0.009 0.000 1.729 227 S CB -0.113 63.126 63.200 0.065 0.000 0.892 227 S HN 1.041 nan 8.310 nan 0.000 0.720 228 A N 0.823 123.629 122.820 -0.024 0.000 2.544 228 A HA 0.510 4.831 4.320 0.001 0.000 0.301 228 A C 1.166 178.729 177.584 -0.036 0.000 1.368 228 A CA 0.191 52.217 52.037 -0.019 0.000 1.045 228 A CB -1.585 17.416 19.000 0.002 0.000 1.129 228 A HN 1.539 nan 8.150 nan 0.000 0.540 229 G N 1.954 110.726 108.800 -0.047 0.000 2.212 229 G HA2 -0.263 3.698 3.960 0.001 0.000 0.267 229 G HA3 -0.263 3.698 3.960 0.001 0.000 0.267 229 G C 0.663 175.515 174.900 -0.080 0.000 1.002 229 G CA 0.857 45.926 45.100 -0.051 0.000 0.729 229 G HN 1.425 nan 8.290 nan 0.000 0.517 230 S N -0.811 114.817 115.700 -0.119 0.000 2.603 230 S HA 0.558 5.029 4.470 0.001 0.000 0.268 230 S C 1.590 176.058 174.600 -0.220 0.000 1.317 230 S CA 0.911 59.021 58.200 -0.150 0.000 1.012 230 S CB 0.821 63.925 63.200 -0.160 0.000 0.926 230 S HN 1.071 nan 8.310 nan 0.000 0.539 231 T N 0.267 114.711 114.554 -0.183 0.000 3.174 231 T HA 0.332 4.683 4.350 0.001 0.000 0.269 231 T C -0.294 174.288 174.700 -0.197 0.000 1.017 231 T CA -0.354 61.640 62.100 -0.176 0.000 0.899 231 T CB -0.160 68.671 68.868 -0.063 0.000 1.077 231 T HN 0.263 nan 8.240 nan 0.000 0.552 232 V N 2.309 122.060 119.914 -0.272 0.000 2.304 232 V HA 0.390 4.511 4.120 0.001 0.000 0.278 232 V C -0.805 175.103 176.094 -0.310 0.000 1.018 232 V CA -1.552 60.628 62.300 -0.200 0.000 0.814 232 V CB -0.021 31.713 31.823 -0.149 0.000 1.021 232 V HN 0.535 nan 8.190 nan 0.000 0.440 233 W N 5.063 126.291 121.300 -0.120 0.000 2.304 233 W HA 0.524 5.185 4.660 0.001 0.000 0.313 233 W C 0.842 177.083 176.519 -0.464 0.000 1.323 233 W CA -0.236 56.975 57.345 -0.224 0.000 1.223 233 W CB 0.530 29.991 29.460 0.001 0.000 1.237 233 W HN 0.383 nan 8.180 nan 0.000 0.535 234 R N 1.939 122.108 120.500 -0.553 0.000 2.856 234 R HA 0.273 4.614 4.340 0.001 0.000 0.258 234 R C 0.151 176.039 176.300 -0.687 0.000 1.066 234 R CA -1.346 54.299 56.100 -0.758 0.000 1.045 234 R CB 0.905 30.468 30.300 -1.230 0.000 1.178 234 R HN 0.476 nan 8.270 nan 0.000 0.499 235 N N 0.657 119.112 118.700 -0.410 0.000 2.696 235 N HA -0.201 4.540 4.740 0.001 0.000 0.256 235 N C -0.233 175.146 175.510 -0.219 0.000 1.031 235 N CA 0.578 53.518 53.050 -0.183 0.000 0.730 235 N CB -0.274 38.247 38.487 0.056 0.000 0.894 235 N HN 0.634 nan 8.380 nan 0.000 0.544 236 R N 0.208 120.501 120.500 -0.345 0.000 2.090 236 R HA 0.019 4.360 4.340 0.001 0.000 0.219 236 R C 1.642 177.796 176.300 -0.245 0.000 1.100 236 R CA 0.761 56.528 56.100 -0.555 0.000 0.991 236 R CB -0.260 29.411 30.300 -1.049 0.000 0.893 236 R HN 0.451 nan 8.270 nan 0.000 0.443 237 E N 1.400 121.535 120.200 -0.107 0.000 2.236 237 E HA -0.271 4.080 4.350 0.001 0.000 0.205 237 E C 1.374 177.994 176.600 0.033 0.000 1.028 237 E CA 2.235 58.657 56.400 0.037 0.000 0.827 237 E CB -0.108 29.630 29.700 0.063 0.000 0.735 237 E HN 0.435 nan 8.360 nan 0.000 0.470 238 T N -0.696 113.855 114.554 -0.005 0.000 2.792 238 T HA -0.194 4.157 4.350 0.001 0.000 0.268 238 T C 1.949 176.661 174.700 0.020 0.000 1.059 238 T CA 1.604 63.709 62.100 0.007 0.000 1.136 238 T CB -0.290 68.578 68.868 0.001 0.000 0.846 238 T HN 0.242 nan 8.240 nan 0.000 0.489 239 L N 0.298 121.541 121.223 0.035 0.000 2.766 239 L HA 0.471 4.812 4.340 0.001 0.000 0.242 239 L C 0.493 177.378 176.870 0.024 0.000 1.136 239 L CA -0.378 54.489 54.840 0.044 0.000 0.933 239 L CB 0.188 42.298 42.059 0.084 0.000 1.241 239 L HN 0.440 nan 8.230 nan 0.000 0.522 240 M N -1.683 117.928 119.600 0.019 0.000 2.327 240 M HA 0.532 5.013 4.480 0.001 0.000 0.298 240 M C -0.943 175.325 176.300 -0.053 0.000 1.065 240 M CA -0.614 54.655 55.300 -0.051 0.000 0.916 240 M CB 2.279 34.817 32.600 -0.104 0.000 1.630 240 M HN -0.231 nan 8.290 nan 0.000 0.442 241 E N 2.697 122.847 120.200 -0.083 0.000 2.089 241 E HA 0.391 4.742 4.350 0.001 0.000 0.284 241 E C -1.788 174.765 176.600 -0.077 0.000 1.023 241 E CA -0.271 56.118 56.400 -0.019 0.000 0.819 241 E CB 0.574 30.269 29.700 -0.009 0.000 1.076 241 E HN 0.569 nan 8.360 nan 0.000 0.396 242 F N 3.829 123.781 119.950 0.003 0.000 2.468 242 F HA 0.127 4.654 4.527 0.001 0.000 0.356 242 F C 1.055 176.861 175.800 0.009 0.000 1.167 242 F CA 0.018 58.023 58.000 0.007 0.000 1.135 242 F CB 0.321 39.325 39.000 0.006 0.000 1.197 242 F HN 0.429 nan 8.300 nan 0.000 0.569 243 E N 1.638 121.905 120.200 0.112 0.000 2.376 243 E HA 0.047 4.398 4.350 0.001 0.000 0.254 243 E C 0.193 176.853 176.600 0.100 0.000 1.213 243 E CA -0.851 55.599 56.400 0.083 0.000 0.945 243 E CB 0.470 30.195 29.700 0.043 0.000 1.057 243 E HN 0.368 nan 8.360 nan 0.000 0.479 244 E N 1.975 122.220 120.200 0.076 0.000 2.652 244 E HA -0.042 4.309 4.350 0.001 0.000 0.255 244 E C -2.089 174.565 176.600 0.090 0.000 0.952 244 E CA -0.647 55.794 56.400 0.067 0.000 0.947 244 E CB 0.030 29.758 29.700 0.047 0.000 0.912 244 E HN 0.187 nan 8.360 nan 0.000 0.489 245 P HA 0.017 nan 4.420 nan 0.000 0.272 245 P C -0.418 176.949 177.300 0.111 0.000 1.248 245 P CA 0.558 63.711 63.100 0.088 0.000 0.799 245 P CB 0.430 32.157 31.700 0.045 0.000 0.997 246 H N -0.860 118.225 119.070 0.026 0.000 3.343 246 H HA 0.221 4.778 4.556 0.001 0.000 0.330 246 H C 0.823 176.162 175.328 0.019 0.000 1.405 246 H CA 0.096 56.156 56.048 0.021 0.000 1.622 246 H CB 1.041 30.816 29.762 0.021 0.000 2.184 246 H HN 0.421 nan 8.280 nan 0.000 0.433 247 A N 3.129 126.035 122.820 0.144 0.000 1.913 247 A HA -0.355 3.965 4.320 0.001 0.000 0.236 247 A C 2.381 180.028 177.584 0.104 0.000 1.760 247 A CA 3.373 55.471 52.037 0.101 0.000 0.740 247 A CB -1.164 17.882 19.000 0.077 0.000 0.847 247 A HN 0.747 nan 8.150 nan 0.000 0.508 248 T N -0.674 113.961 114.554 0.134 0.000 2.496 248 T HA -0.064 4.287 4.350 0.001 0.000 0.254 248 T C 0.994 175.723 174.700 0.048 0.000 1.161 248 T CA 2.184 64.322 62.100 0.064 0.000 1.231 248 T CB -0.281 68.600 68.868 0.021 0.000 0.866 248 T HN 0.904 nan 8.240 nan 0.000 0.396 249 K N -0.347 120.073 120.400 0.033 0.000 2.149 249 K HA 0.556 4.877 4.320 0.001 0.000 0.241 249 K C -1.010 175.631 176.600 0.069 0.000 1.083 249 K CA -1.058 55.250 56.287 0.036 0.000 0.885 249 K CB 1.395 33.897 32.500 0.003 0.000 1.374 249 K HN 0.353 nan 8.250 nan 0.000 0.511 250 Q N 1.288 121.126 119.800 0.064 0.000 2.275 250 Q HA 0.169 4.510 4.340 0.001 0.000 0.258 250 Q C -1.575 174.457 176.000 0.053 0.000 0.960 250 Q CA -0.469 55.388 55.803 0.089 0.000 0.801 250 Q CB 2.286 31.100 28.738 0.127 0.000 1.302 250 Q HN 0.725 nan 8.270 nan 0.000 0.433 251 S N 2.478 118.199 115.700 0.035 0.000 2.549 251 S HA 0.382 4.853 4.470 0.001 0.000 0.283 251 S C -0.526 174.049 174.600 -0.041 0.000 1.320 251 S CA -0.070 58.126 58.200 -0.007 0.000 1.058 251 S CB 0.472 63.669 63.200 -0.005 0.000 0.882 251 S HN 0.422 nan 8.310 nan 0.000 0.498 252 V N 6.827 126.677 119.914 -0.106 0.000 2.623 252 V HA 0.523 4.644 4.120 0.001 0.000 0.304 252 V C 0.077 176.059 176.094 -0.187 0.000 1.054 252 V CA -0.753 61.411 62.300 -0.227 0.000 0.882 252 V CB 1.452 33.034 31.823 -0.402 0.000 1.002 252 V HN 0.908 nan 8.190 nan 0.000 0.424 253 I N 1.590 122.056 120.570 -0.174 0.000 3.170 253 I HA 1.051 5.221 4.170 0.001 0.000 0.312 253 I C -0.136 175.902 176.117 -0.131 0.000 1.085 253 I CA -1.052 60.171 61.300 -0.128 0.000 0.999 253 I CB 2.343 40.294 38.000 -0.081 0.000 1.233 253 I HN 0.601 nan 8.210 nan 0.000 0.467 254 A N 3.009 125.766 122.820 -0.104 0.000 2.337 254 A HA 0.737 5.058 4.320 0.001 0.000 0.329 254 A C -0.480 177.068 177.584 -0.061 0.000 1.146 254 A CA -0.733 51.252 52.037 -0.087 0.000 0.800 254 A CB 1.066 19.999 19.000 -0.112 0.000 1.220 254 A HN 0.724 nan 8.150 nan 0.000 0.472 255 L N 2.042 123.241 121.223 -0.040 0.000 2.452 255 L HA 0.358 4.699 4.340 0.001 0.000 0.267 255 L C 1.567 178.422 176.870 -0.025 0.000 1.188 255 L CA -0.171 54.654 54.840 -0.025 0.000 0.821 255 L CB 0.283 42.336 42.059 -0.010 0.000 1.102 255 L HN 0.931 nan 8.230 nan 0.000 0.470 256 G N 0.889 109.679 108.800 -0.017 0.000 2.661 256 G HA2 0.025 3.985 3.960 0.001 0.000 0.272 256 G HA3 0.025 3.985 3.960 0.001 0.000 0.272 256 G C 0.130 175.032 174.900 0.004 0.000 1.296 256 G CA -0.430 44.663 45.100 -0.011 0.000 0.998 256 G HN 0.593 nan 8.290 nan 0.000 0.553 257 S N -1.261 114.450 115.700 0.018 0.000 2.568 257 S HA 0.115 4.586 4.470 0.001 0.000 0.282 257 S C 1.078 175.706 174.600 0.047 0.000 1.338 257 S CA -0.174 58.060 58.200 0.057 0.000 1.045 257 S CB 0.838 64.079 63.200 0.069 0.000 0.873 257 S HN 0.509 nan 8.310 nan 0.000 0.516 258 Q N 2.130 121.981 119.800 0.084 0.000 2.378 258 Q HA 0.115 4.456 4.340 0.001 0.000 0.216 258 Q C 1.755 177.670 176.000 -0.142 0.000 0.892 258 Q CA 0.312 56.114 55.803 -0.002 0.000 0.931 258 Q CB -0.399 28.360 28.738 0.035 0.000 1.086 258 Q HN 0.910 nan 8.270 nan 0.000 0.528 259 E N 0.728 120.813 120.200 -0.192 0.000 2.149 259 E HA -0.276 4.075 4.350 0.001 0.000 0.215 259 E C 1.727 178.084 176.600 -0.405 0.000 1.055 259 E CA 1.769 57.897 56.400 -0.455 0.000 0.870 259 E CB -0.226 29.350 29.700 -0.206 0.000 0.764 259 E HN 0.439 nan 8.360 nan 0.000 0.463 260 G N 0.350 109.067 108.800 -0.138 0.000 2.587 260 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 260 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 260 G C 1.454 176.324 174.900 -0.049 0.000 1.240 260 G CA 1.221 46.300 45.100 -0.035 0.000 0.794 260 G HN 0.455 nan 8.290 nan 0.000 0.580 261 A N -0.671 122.117 122.820 -0.053 0.000 2.263 261 A HA 0.352 4.673 4.320 0.001 0.000 0.205 261 A C 1.964 179.507 177.584 -0.069 0.000 1.226 261 A CA 0.937 52.950 52.037 -0.040 0.000 0.810 261 A CB -0.185 18.797 19.000 -0.030 0.000 0.784 261 A HN 0.379 nan 8.150 nan 0.000 0.486 262 L N -2.317 118.817 121.223 -0.148 0.000 2.467 262 L HA 0.233 4.574 4.340 0.001 0.000 0.213 262 L C 1.997 178.770 176.870 -0.161 0.000 1.053 262 L CA 1.100 55.830 54.840 -0.184 0.000 0.847 262 L CB -0.339 41.512 42.059 -0.347 0.000 1.075 262 L HN 0.425 nan 8.230 nan 0.000 0.479 263 H N -0.319 118.671 119.070 -0.135 0.000 2.357 263 H HA -0.098 4.458 4.556 0.001 0.000 0.301 263 H C 1.907 177.169 175.328 -0.109 0.000 1.082 263 H CA 1.532 57.489 56.048 -0.152 0.000 1.342 263 H CB -0.098 29.626 29.762 -0.063 0.000 1.389 263 H HN 0.393 nan 8.280 nan 0.000 0.511 264 Q N 1.051 120.891 119.800 0.067 0.000 2.061 264 Q HA -0.088 4.253 4.340 0.001 0.000 0.204 264 Q C 1.384 177.394 176.000 0.018 0.000 0.984 264 Q CA 1.660 57.484 55.803 0.036 0.000 0.846 264 Q CB -0.132 28.623 28.738 0.028 0.000 0.902 264 Q HN 0.352 nan 8.270 nan 0.000 0.421 265 A N 0.358 123.198 122.820 0.032 0.000 2.476 265 A HA 0.305 4.625 4.320 0.001 0.000 0.263 265 A C 0.215 177.833 177.584 0.056 0.000 1.342 265 A CA -0.213 51.872 52.037 0.080 0.000 0.926 265 A CB 0.021 19.113 19.000 0.154 0.000 1.019 265 A HN 0.299 nan 8.150 nan 0.000 0.515 266 L N -1.616 119.553 121.223 -0.089 0.000 2.420 266 L HA 0.600 4.941 4.340 0.001 0.000 0.260 266 L C 0.306 176.974 176.870 -0.336 0.000 1.508 266 L CA 0.646 55.308 54.840 -0.297 0.000 0.835 266 L CB 0.824 42.679 42.059 -0.340 0.000 1.018 266 L HN 0.116 nan 8.230 nan 0.000 0.520 267 A N 0.538 123.268 122.820 -0.150 0.000 2.377 267 A HA 0.498 4.819 4.320 0.001 0.000 0.209 267 A C 1.555 179.161 177.584 0.037 0.000 1.359 267 A CA 0.560 52.602 52.037 0.008 0.000 1.026 267 A CB 0.179 19.193 19.000 0.022 0.000 1.224 267 A HN 0.581 nan 8.150 nan 0.000 0.528 268 G N 0.360 109.130 108.800 -0.050 0.000 2.572 268 G HA2 0.345 4.306 3.960 0.001 0.000 0.216 268 G HA3 0.345 4.306 3.960 0.001 0.000 0.216 268 G C 0.890 175.801 174.900 0.019 0.000 1.133 268 G CA 0.884 45.962 45.100 -0.037 0.000 0.791 268 G HN 0.786 nan 8.290 nan 0.000 0.538 269 A N 0.408 123.241 122.820 0.022 0.000 2.327 269 A HA 0.507 4.828 4.320 0.001 0.000 0.255 269 A C 0.306 177.998 177.584 0.180 0.000 1.099 269 A CA -0.342 51.762 52.037 0.111 0.000 0.801 269 A CB 0.274 19.320 19.000 0.077 0.000 1.062 269 A HN 0.140 nan 8.150 nan 0.000 0.496 270 I N 1.188 121.835 120.570 0.128 0.000 2.363 270 I HA 0.214 4.385 4.170 0.001 0.000 0.292 270 I C -2.345 173.768 176.117 -0.007 0.000 1.075 270 I CA -2.486 58.855 61.300 0.068 0.000 1.333 270 I CB -0.146 37.884 38.000 0.050 0.000 1.415 270 I HN 0.208 nan 8.210 nan 0.000 0.502 271 P HA 0.208 nan 4.420 nan 0.000 0.266 271 P C -0.362 176.803 177.300 -0.226 0.000 1.215 271 P CA 0.230 63.126 63.100 -0.341 0.000 0.763 271 P CB 0.848 32.400 31.700 -0.246 0.000 0.806 272 V N 2.899 122.658 119.914 -0.257 0.000 3.160 272 V HA 0.432 4.553 4.120 0.001 0.000 0.310 272 V C -0.177 175.862 176.094 -0.091 0.000 1.181 272 V CA -0.998 61.231 62.300 -0.119 0.000 1.047 272 V CB 2.386 34.180 31.823 -0.048 0.000 1.068 272 V HN 0.504 nan 8.190 nan 0.000 0.441 273 E N 0.586 120.769 120.200 -0.028 0.000 2.145 273 E HA 0.429 4.780 4.350 0.001 0.000 0.270 273 E C -0.891 175.757 176.600 0.079 0.000 0.906 273 E CA -0.529 55.877 56.400 0.010 0.000 0.761 273 E CB 1.458 31.148 29.700 -0.017 0.000 1.116 273 E HN 0.516 nan 8.360 nan 0.000 0.408 274 F N 3.626 123.558 119.950 -0.029 0.000 2.913 274 F HA 0.130 4.658 4.527 0.001 0.000 0.293 274 F C 0.074 175.871 175.800 -0.006 0.000 1.223 274 F CA -0.915 57.079 58.000 -0.010 0.000 1.393 274 F CB -0.255 38.753 39.000 0.012 0.000 1.102 274 F HN 0.441 nan 8.300 nan 0.000 0.524 275 S N 1.180 116.791 115.700 -0.149 0.000 2.589 275 S HA 0.170 4.641 4.470 0.001 0.000 0.306 275 S C 0.739 175.156 174.600 -0.305 0.000 1.221 275 S CA 0.102 58.200 58.200 -0.170 0.000 1.159 275 S CB -0.644 62.496 63.200 -0.099 0.000 0.990 275 S HN 1.171 nan 8.310 nan 0.000 0.514 276 S N 1.669 117.182 115.700 -0.312 0.000 3.667 276 S HA -0.265 4.205 4.470 0.001 0.000 0.405 276 S C 0.289 174.636 174.600 -0.423 0.000 0.913 276 S CA 0.465 58.496 58.200 -0.282 0.000 1.288 276 S CB -2.608 60.497 63.200 -0.159 0.000 0.905 276 S HN 1.779 nan 8.310 nan 0.000 0.550 277 N N -0.913 117.320 118.700 -0.779 0.000 2.708 277 N HA -0.205 4.536 4.740 0.001 0.000 0.251 277 N C -0.014 175.201 175.510 -0.493 0.000 1.123 277 N CA 2.654 55.322 53.050 -0.637 0.000 0.739 277 N CB -1.498 36.885 38.487 -0.172 0.000 1.113 277 N HN 1.818 nan 8.380 nan 0.000 0.561 278 T N -4.477 109.707 114.554 -0.617 0.000 2.865 278 T HA 0.768 5.119 4.350 0.001 0.000 0.294 278 T C -0.528 174.051 174.700 -0.201 0.000 1.119 278 T CA -0.464 61.467 62.100 -0.282 0.000 1.007 278 T CB 2.400 71.151 68.868 -0.195 0.000 1.225 278 T HN 0.076 nan 8.240 nan 0.000 0.515 279 V N 1.044 120.918 119.914 -0.068 0.000 2.569 279 V HA 0.500 4.621 4.120 0.001 0.000 0.301 279 V C -0.280 175.791 176.094 -0.037 0.000 1.044 279 V CA -1.051 61.248 62.300 -0.000 0.000 0.874 279 V CB 1.645 33.513 31.823 0.076 0.000 1.002 279 V HN 0.918 nan 8.190 nan 0.000 0.424 280 K N 3.852 124.231 120.400 -0.035 0.000 2.297 280 K HA 0.671 4.992 4.320 0.001 0.000 0.286 280 K C -0.964 175.618 176.600 -0.030 0.000 1.053 280 K CA -0.262 56.000 56.287 -0.042 0.000 0.940 280 K CB 1.092 33.568 32.500 -0.040 0.000 1.019 280 K HN 0.446 nan 8.250 nan 0.000 0.475 281 L N 0.665 121.869 121.223 -0.033 0.000 2.305 281 L HA 0.515 4.855 4.340 0.001 0.000 0.261 281 L C 0.986 177.852 176.870 -0.007 0.000 1.100 281 L CA -0.593 54.235 54.840 -0.019 0.000 1.073 281 L CB 1.175 43.221 42.059 -0.021 0.000 1.656 281 L HN 0.589 nan 8.230 nan 0.000 0.536 282 T N -2.744 111.813 114.554 0.004 0.000 3.417 282 T HA 0.004 4.355 4.350 0.001 0.000 0.279 282 T C 0.383 175.099 174.700 0.028 0.000 0.918 282 T CA 0.441 62.549 62.100 0.013 0.000 1.005 282 T CB 0.074 68.943 68.868 0.002 0.000 1.212 282 T HN 0.546 nan 8.240 nan 0.000 0.510 283 S N 2.003 117.716 115.700 0.021 0.000 3.716 283 S HA 0.554 5.025 4.470 0.001 0.000 0.254 283 S C 0.382 175.026 174.600 0.072 0.000 1.209 283 S CA -0.226 57.990 58.200 0.026 0.000 1.026 283 S CB -0.349 62.851 63.200 -0.001 0.000 1.625 283 S HN 0.637 nan 8.310 nan 0.000 0.500 284 G N 1.153 110.018 108.800 0.107 0.000 2.684 284 G HA2 0.692 4.652 3.960 0.001 0.000 0.290 284 G HA3 0.692 4.652 3.960 0.001 0.000 0.290 284 G C -1.216 173.798 174.900 0.190 0.000 1.425 284 G CA -0.828 44.378 45.100 0.177 0.000 0.822 284 G HN 0.999 nan 8.290 nan 0.000 0.482 285 H N -1.272 117.756 119.070 -0.069 0.000 2.961 285 H HA 0.415 4.972 4.556 0.001 0.000 0.278 285 H C -2.539 172.663 175.328 -0.211 0.000 1.338 285 H CA -0.753 55.226 56.048 -0.115 0.000 1.373 285 H CB 0.666 30.386 29.762 -0.070 0.000 1.915 285 H HN 0.515 nan 8.280 nan 0.000 0.500 286 L N 2.167 123.145 121.223 -0.409 0.000 2.386 286 L HA 0.468 4.809 4.340 0.001 0.000 0.271 286 L C -0.384 176.331 176.870 -0.258 0.000 0.993 286 L CA -0.703 53.860 54.840 -0.461 0.000 0.819 286 L CB 1.890 43.733 42.059 -0.361 0.000 1.294 286 L HN 0.457 nan 8.230 nan 0.000 0.414 287 K N 1.804 122.060 120.400 -0.241 0.000 2.281 287 K HA 0.603 4.924 4.320 0.001 0.000 0.272 287 K C -1.249 175.314 176.600 -0.062 0.000 1.048 287 K CA -0.000 56.235 56.287 -0.086 0.000 0.898 287 K CB 1.009 33.482 32.500 -0.046 0.000 1.128 287 K HN 0.490 nan 8.250 nan 0.000 0.460 288 c N 2.179 120.769 118.600 -0.017 0.000 2.507 288 c HA 0.515 5.086 4.570 0.001 0.000 0.319 288 c C -0.320 173.803 174.090 0.056 0.000 1.208 288 c CA -0.999 55.336 56.329 0.011 0.000 1.619 288 c CB 1.068 43.590 42.510 0.019 0.000 2.230 288 c HN 0.784 nan 8.230 nan 0.000 0.492 289 R N 1.960 122.498 120.500 0.062 0.000 2.202 289 R HA 0.551 4.892 4.340 0.001 0.000 0.334 289 R C -1.266 175.106 176.300 0.119 0.000 1.036 289 R CA -0.012 56.151 56.100 0.105 0.000 0.878 289 R CB 0.181 30.510 30.300 0.048 0.000 1.067 289 R HN 0.551 nan 8.270 nan 0.000 0.457 290 V N 6.370 126.376 119.914 0.154 0.000 2.320 290 V HA 0.220 4.341 4.120 0.001 0.000 0.265 290 V C 0.186 176.367 176.094 0.145 0.000 1.048 290 V CA -0.548 61.828 62.300 0.127 0.000 0.865 290 V CB 0.782 32.666 31.823 0.101 0.000 1.043 290 V HN 0.721 nan 8.190 nan 0.000 0.474 291 K N 5.211 125.680 120.400 0.116 0.000 2.111 291 K HA 0.294 4.615 4.320 0.001 0.000 0.249 291 K C 1.051 177.698 176.600 0.079 0.000 1.157 291 K CA -0.007 56.349 56.287 0.114 0.000 1.048 291 K CB 0.205 32.750 32.500 0.075 0.000 1.498 291 K HN 0.647 nan 8.250 nan 0.000 0.344 292 M N 0.581 120.229 119.600 0.080 0.000 2.557 292 M HA -0.149 4.332 4.480 0.001 0.000 0.259 292 M C 1.855 178.180 176.300 0.040 0.000 1.086 292 M CA 1.037 56.364 55.300 0.045 0.000 1.096 292 M CB -0.086 32.529 32.600 0.026 0.000 1.424 292 M HN 0.579 nan 8.290 nan 0.000 0.488 293 E N 1.628 121.862 120.200 0.056 0.000 2.068 293 E HA -0.261 4.090 4.350 0.001 0.000 0.207 293 E C 1.326 177.944 176.600 0.031 0.000 1.032 293 E CA 1.652 58.080 56.400 0.048 0.000 0.839 293 E CB 0.109 29.844 29.700 0.059 0.000 0.758 293 E HN 0.376 nan 8.360 nan 0.000 0.457 294 K N 0.304 120.718 120.400 0.023 0.000 2.585 294 K HA -0.082 4.238 4.320 0.001 0.000 0.194 294 K C 0.772 177.382 176.600 0.017 0.000 1.037 294 K CA 0.140 56.434 56.287 0.012 0.000 0.964 294 K CB -0.491 32.007 32.500 -0.003 0.000 0.787 294 K HN 0.149 nan 8.250 nan 0.000 0.488 295 L N 2.147 123.385 121.223 0.025 0.000 2.397 295 L HA 0.100 4.441 4.340 0.001 0.000 0.271 295 L C 0.171 177.066 176.870 0.041 0.000 1.148 295 L CA -0.102 54.759 54.840 0.035 0.000 0.825 295 L CB 0.908 42.986 42.059 0.032 0.000 1.117 295 L HN 0.158 nan 8.230 nan 0.000 0.456 296 Q N 2.655 122.490 119.800 0.058 0.000 2.267 296 Q HA 0.349 4.690 4.340 0.001 0.000 0.255 296 Q C -0.499 175.536 176.000 0.058 0.000 0.923 296 Q CA -0.817 55.016 55.803 0.050 0.000 0.925 296 Q CB 1.031 29.797 28.738 0.045 0.000 1.195 296 Q HN 0.580 nan 8.270 nan 0.000 0.417 297 L N 0.000 121.246 121.223 0.038 0.000 2.949 297 L HA 0.000 4.341 4.340 0.001 0.000 0.249 297 L CA 0.000 54.862 54.840 0.037 0.000 0.813 297 L CB 0.000 42.073 42.059 0.023 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502