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 3blv_1_A DATA FIRST_RESID 14 DATA SEQUENCE YGGRFTVTLI PGDGVGKEIT DSVRTIFEAE NIPIDWETIN IXXXXXKEGV DATA SEQUENCE YEAVESLKRN KIGLKGLWHT PADQTGHGSL NVALRKQLDI YANVALFKSL DATA SEQUENCE KGVKTRIPDI DLIVIRENTE GEFSGLEHES VPGVVESLKV XTRPKTERIA DATA SEQUENCE RFAFDFAKKY NRKSVTAVHK ANIXKLGDGL FRNIITEIGQ KEYPDIDVSS DATA SEQUENCE IIVDNASXQA VAKPHQFDVL VTPSXYGTIL GNIGAALIGG PGLVAGANFG DATA SEQUENCE RDYAVFEPGS RHVGLDIKGQ NVANPTAXIL SSTLXLNHLG LNEYATRISK DATA SEQUENCE AVHETIAEGK HTTRDIGGSS STTDFTNEII NKLST 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 14 Y HA 0.000 nan 4.550 nan 0.000 0.201 14 Y C 0.000 175.877 175.900 -0.038 0.000 1.272 14 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 14 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 15 G N 1.646 110.450 108.800 0.006 0.000 3.332 15 G HA2 0.559 4.519 3.960 -0.000 0.000 0.300 15 G HA3 0.559 4.519 3.960 -0.000 0.000 0.300 15 G C 0.089 174.958 174.900 -0.052 0.000 2.973 15 G CA 0.480 45.490 45.100 -0.150 0.000 0.684 15 G HN 1.532 nan 8.290 nan 0.000 0.317 16 G N 1.481 110.222 108.800 -0.098 0.000 2.601 16 G HA2 0.176 4.135 3.960 -0.000 0.000 0.261 16 G HA3 0.176 4.135 3.960 -0.000 0.000 0.261 16 G C 0.017 174.721 174.900 -0.327 0.000 1.289 16 G CA 0.687 45.664 45.100 -0.205 0.000 0.920 16 G HN 1.878 nan 8.290 nan 0.000 0.571 17 R N -2.301 117.907 120.500 -0.487 0.000 2.692 17 R HA 0.707 5.047 4.340 -0.000 0.000 0.269 17 R C -1.749 174.227 176.300 -0.539 0.000 1.030 17 R CA -1.083 54.705 56.100 -0.519 0.000 0.882 17 R CB 0.891 31.040 30.300 -0.251 0.000 1.250 17 R HN 0.588 nan 8.270 nan 0.000 0.465 18 F N 0.062 119.983 119.950 -0.049 0.000 2.507 18 F HA 0.424 4.951 4.527 -0.000 0.000 0.325 18 F C -0.060 175.702 175.800 -0.064 0.000 1.116 18 F CA -0.982 56.998 58.000 -0.033 0.000 0.930 18 F CB 2.666 41.660 39.000 -0.009 0.000 1.146 18 F HN 0.433 nan 8.300 nan 0.000 0.447 19 T N 3.706 118.358 114.554 0.163 0.000 2.747 19 T HA 0.447 4.797 4.350 -0.000 0.000 0.301 19 T C -0.029 174.731 174.700 0.099 0.000 0.952 19 T CA -0.312 61.834 62.100 0.077 0.000 0.983 19 T CB 0.325 69.239 68.868 0.077 0.000 0.930 19 T HN 0.235 nan 8.240 nan 0.000 0.494 20 V N 3.865 123.828 119.914 0.081 0.000 2.617 20 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 20 V C 0.840 177.082 176.094 0.247 0.000 1.048 20 V CA -0.688 61.713 62.300 0.168 0.000 0.964 20 V CB 1.874 33.811 31.823 0.190 0.000 1.004 20 V HN 0.805 nan 8.190 nan 0.000 0.466 21 T N 5.271 119.947 114.554 0.203 0.000 2.869 21 T HA 0.469 4.819 4.350 -0.000 0.000 0.295 21 T C -0.552 174.244 174.700 0.160 0.000 0.987 21 T CA -0.009 62.186 62.100 0.158 0.000 1.109 21 T CB 0.762 69.674 68.868 0.074 0.000 0.932 21 T HN 0.344 nan 8.240 nan 0.000 0.518 22 L N 4.813 126.093 121.223 0.095 0.000 2.343 22 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 22 L C -1.134 175.671 176.870 -0.109 0.000 0.996 22 L CA -0.328 54.474 54.840 -0.063 0.000 0.831 22 L CB 0.990 42.939 42.059 -0.183 0.000 1.232 22 L HN 0.634 nan 8.230 nan 0.000 0.413 23 I N 7.948 128.410 120.570 -0.181 0.000 2.537 23 I HA 0.297 4.467 4.170 -0.000 0.000 0.276 23 I C -1.718 174.207 176.117 -0.320 0.000 1.063 23 I CA -1.541 59.622 61.300 -0.229 0.000 1.144 23 I CB 1.541 39.348 38.000 -0.321 0.000 1.252 23 I HN 0.476 nan 8.210 nan 0.000 0.480 24 P HA -0.064 nan 4.420 nan 0.000 0.214 24 P C 0.908 178.046 177.300 -0.271 0.000 1.163 24 P CA 1.261 64.219 63.100 -0.238 0.000 0.883 24 P CB 0.229 31.831 31.700 -0.163 0.000 0.788 25 G N -0.659 107.990 108.800 -0.251 0.000 2.693 25 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.226 25 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.226 25 G C -0.997 173.868 174.900 -0.059 0.000 1.354 25 G CA -0.286 44.635 45.100 -0.300 0.000 0.873 25 G HN 0.150 nan 8.290 nan 0.000 0.562 26 D N 0.880 121.307 120.400 0.046 0.000 2.387 26 D HA 0.572 5.212 4.640 -0.000 0.000 0.251 26 D C 1.312 177.634 176.300 0.036 0.000 1.141 26 D CA 1.398 55.456 54.000 0.097 0.000 0.987 26 D CB 0.522 41.447 40.800 0.208 0.000 1.116 26 D HN 1.871 nan 8.370 nan 0.000 0.491 27 G N -0.465 108.352 108.800 0.028 0.000 2.575 27 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 27 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 27 G C 1.079 175.972 174.900 -0.012 0.000 1.264 27 G CA 0.595 45.700 45.100 0.009 0.000 0.935 27 G HN 0.942 nan 8.290 nan 0.000 0.568 28 V N -0.078 119.827 119.914 -0.014 0.000 3.284 28 V HA 0.224 4.344 4.120 -0.000 0.000 0.273 28 V C 2.619 178.683 176.094 -0.050 0.000 1.178 28 V CA 2.244 64.527 62.300 -0.029 0.000 1.177 28 V CB -1.362 30.446 31.823 -0.025 0.000 0.793 28 V HN 2.102 nan 8.190 nan 0.000 0.536 29 G N 1.327 110.092 108.800 -0.059 0.000 2.586 29 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.218 29 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.218 29 G C 1.424 176.257 174.900 -0.112 0.000 1.216 29 G CA 1.397 46.437 45.100 -0.101 0.000 0.786 29 G HN 0.627 nan 8.290 nan 0.000 0.583 30 K N 1.227 121.574 120.400 -0.089 0.000 2.113 30 K HA -0.139 4.180 4.320 -0.000 0.000 0.208 30 K C 2.377 178.922 176.600 -0.092 0.000 1.047 30 K CA 2.171 58.404 56.287 -0.091 0.000 0.928 30 K CB -0.397 32.068 32.500 -0.058 0.000 0.716 30 K HN 0.591 nan 8.250 nan 0.000 0.446 31 E N -0.143 120.015 120.200 -0.071 0.000 2.051 31 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 31 E C 2.208 178.765 176.600 -0.072 0.000 0.979 31 E CA 1.104 57.468 56.400 -0.059 0.000 0.803 31 E CB -0.252 29.426 29.700 -0.038 0.000 0.761 31 E HN 0.299 nan 8.360 nan 0.000 0.451 32 I N 1.865 122.388 120.570 -0.078 0.000 2.454 32 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 32 I C 1.827 177.866 176.117 -0.131 0.000 1.156 32 I CA 1.175 62.427 61.300 -0.081 0.000 1.433 32 I CB -0.079 37.877 38.000 -0.073 0.000 1.082 32 I HN 0.188 nan 8.210 nan 0.000 0.432 33 T N -0.911 113.535 114.554 -0.180 0.000 2.770 33 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 33 T C 1.507 176.031 174.700 -0.294 0.000 1.039 33 T CA 1.072 63.004 62.100 -0.281 0.000 1.142 33 T CB -0.417 68.259 68.868 -0.321 0.000 0.868 33 T HN 0.247 nan 8.240 nan 0.000 0.435 34 D N 1.459 121.734 120.400 -0.209 0.000 2.116 34 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 34 D C 2.356 178.586 176.300 -0.116 0.000 0.998 34 D CA 1.592 55.497 54.000 -0.158 0.000 0.836 34 D CB -0.725 40.017 40.800 -0.097 0.000 0.951 34 D HN 0.395 nan 8.370 nan 0.000 0.449 35 S N -0.053 115.595 115.700 -0.087 0.000 2.381 35 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 35 S C 2.154 176.716 174.600 -0.064 0.000 1.052 35 S CA 1.886 60.060 58.200 -0.044 0.000 1.068 35 S CB -0.479 62.716 63.200 -0.008 0.000 0.918 35 S HN 0.115 nan 8.310 nan 0.000 0.448 36 V N 2.647 122.470 119.914 -0.152 0.000 2.295 36 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 36 V C 2.851 178.827 176.094 -0.198 0.000 1.049 36 V CA 2.115 64.272 62.300 -0.239 0.000 1.024 36 V CB -0.850 30.715 31.823 -0.430 0.000 0.648 36 V HN 0.474 nan 8.190 nan 0.000 0.447 37 R N 0.038 120.412 120.500 -0.210 0.000 2.112 37 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 37 R C 2.364 178.766 176.300 0.169 0.000 1.137 37 R CA 2.201 58.320 56.100 0.031 0.000 0.944 37 R CB -1.184 29.072 30.300 -0.073 0.000 0.857 37 R HN 0.528 nan 8.270 nan 0.000 0.435 38 T N 1.755 116.353 114.554 0.073 0.000 2.684 38 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 38 T C 1.971 176.745 174.700 0.124 0.000 1.036 38 T CA 1.408 63.558 62.100 0.084 0.000 1.148 38 T CB -0.210 68.680 68.868 0.036 0.000 0.863 38 T HN 0.210 nan 8.240 nan 0.000 0.436 39 I N -0.137 120.514 120.570 0.136 0.000 2.454 39 I HA -0.107 4.063 4.170 -0.000 0.000 0.254 39 I C 2.002 178.305 176.117 0.311 0.000 1.156 39 I CA 1.101 62.509 61.300 0.180 0.000 1.433 39 I CB -0.399 37.704 38.000 0.172 0.000 1.082 39 I HN 0.135 nan 8.210 nan 0.000 0.432 40 F N 1.744 121.740 119.950 0.078 0.000 2.149 40 F HA -0.138 4.389 4.527 -0.000 0.000 0.294 40 F C 2.634 178.441 175.800 0.011 0.000 1.095 40 F CA 1.521 59.556 58.000 0.057 0.000 1.276 40 F CB -0.650 38.459 39.000 0.181 0.000 1.023 40 F HN 0.188 nan 8.300 nan 0.000 0.480 41 E N -0.136 120.203 120.200 0.232 0.000 2.208 41 E HA -0.043 4.306 4.350 -0.000 0.000 0.193 41 E C 1.987 178.627 176.600 0.067 0.000 0.988 41 E CA 0.988 57.454 56.400 0.110 0.000 0.828 41 E CB -0.484 29.287 29.700 0.119 0.000 0.763 41 E HN 0.190 nan 8.360 nan 0.000 0.478 42 A N 0.918 123.789 122.820 0.084 0.000 2.119 42 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 42 A C 1.900 179.512 177.584 0.048 0.000 1.153 42 A CA 1.320 53.391 52.037 0.056 0.000 0.692 42 A CB -0.224 18.808 19.000 0.054 0.000 0.799 42 A HN 0.244 nan 8.150 nan 0.000 0.458 43 E N -0.763 119.467 120.200 0.049 0.000 2.498 43 E HA 0.093 4.442 4.350 -0.000 0.000 0.203 43 E C 0.137 176.769 176.600 0.053 0.000 1.013 43 E CA -0.063 56.374 56.400 0.063 0.000 0.927 43 E CB -0.285 29.459 29.700 0.072 0.000 1.012 43 E HN 0.381 nan 8.360 nan 0.000 0.482 44 N N 0.725 119.420 118.700 -0.009 0.000 2.699 44 N HA -0.210 4.530 4.740 -0.000 0.000 0.256 44 N C -1.149 174.263 175.510 -0.165 0.000 0.993 44 N CA 0.537 53.557 53.050 -0.050 0.000 0.759 44 N CB -1.098 37.385 38.487 -0.006 0.000 0.906 44 N HN 0.315 nan 8.380 nan 0.000 0.541 45 I N 1.077 121.401 120.570 -0.409 0.000 2.471 45 I HA 0.123 4.293 4.170 -0.000 0.000 0.286 45 I C -1.025 174.786 176.117 -0.511 0.000 1.079 45 I CA -1.652 59.151 61.300 -0.829 0.000 1.398 45 I CB 0.917 38.128 38.000 -1.314 0.000 1.403 45 I HN 0.116 nan 8.210 nan 0.000 0.530 46 P HA 0.015 nan 4.420 nan 0.000 0.286 46 P C -0.309 176.823 177.300 -0.281 0.000 1.577 46 P CA 0.526 63.461 63.100 -0.276 0.000 0.805 46 P CB -0.246 31.321 31.700 -0.221 0.000 1.706 47 I N -0.098 120.264 120.570 -0.347 0.000 2.530 47 I HA 0.440 4.609 4.170 -0.000 0.000 0.297 47 I C -1.345 174.484 176.117 -0.480 0.000 1.011 47 I CA -0.847 60.235 61.300 -0.364 0.000 1.107 47 I CB 2.485 40.252 38.000 -0.388 0.000 1.285 47 I HN -0.272 nan 8.210 nan 0.000 0.436 48 D N 7.104 127.287 120.400 -0.362 0.000 2.256 48 D HA 0.295 4.935 4.640 -0.000 0.000 0.240 48 D C -1.100 175.051 176.300 -0.248 0.000 1.062 48 D CA 0.309 54.133 54.000 -0.294 0.000 0.832 48 D CB 0.824 41.558 40.800 -0.110 0.000 1.135 48 D HN 0.428 nan 8.370 nan 0.000 0.484 49 W N 1.274 122.599 121.300 0.043 0.000 2.304 49 W HA 0.199 4.859 4.660 -0.000 0.000 0.313 49 W C 1.033 177.565 176.519 0.022 0.000 1.323 49 W CA -0.734 56.627 57.345 0.027 0.000 1.223 49 W CB 0.580 30.043 29.460 0.004 0.000 1.237 49 W HN 0.264 nan 8.180 nan 0.000 0.535 50 E N 2.776 123.128 120.200 0.253 0.000 2.081 50 E HA 0.193 4.543 4.350 -0.000 0.000 0.281 50 E C -0.605 176.083 176.600 0.146 0.000 0.986 50 E CA -0.336 56.159 56.400 0.158 0.000 0.796 50 E CB 0.970 30.733 29.700 0.106 0.000 1.085 50 E HN 0.320 nan 8.360 nan 0.000 0.398 51 T N 5.562 120.183 114.554 0.111 0.000 2.797 51 T HA 0.519 4.869 4.350 -0.000 0.000 0.279 51 T C -0.169 174.555 174.700 0.039 0.000 0.991 51 T CA -0.844 61.289 62.100 0.056 0.000 0.979 51 T CB 0.543 69.423 68.868 0.021 0.000 0.943 51 T HN 0.522 nan 8.240 nan 0.000 0.444 52 I N 2.247 122.836 120.570 0.031 0.000 2.646 52 I HA 0.703 4.873 4.170 -0.000 0.000 0.299 52 I C -1.077 175.083 176.117 0.072 0.000 1.036 52 I CA -0.981 60.350 61.300 0.053 0.000 1.074 52 I CB 2.382 40.422 38.000 0.066 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.771 122.520 118.700 0.082 0.000 2.357 53 N HA 0.677 5.417 4.740 -0.000 0.000 0.284 53 N C -1.030 174.536 175.510 0.094 0.000 1.236 53 N CA -0.257 52.855 53.050 0.103 0.000 0.774 53 N CB 2.841 41.367 38.487 0.064 0.000 1.534 53 N HN 0.660 nan 8.380 nan 0.000 0.478 61 E N 0.027 120.122 120.200 -0.174 0.000 2.630 61 E HA 0.160 4.510 4.350 -0.000 0.000 0.218 61 E C 0.823 177.373 176.600 -0.082 0.000 0.977 61 E CA 0.282 56.593 56.400 -0.147 0.000 1.038 61 E CB 1.501 31.138 29.700 -0.106 0.000 1.051 61 E HN 0.360 nan 8.360 nan 0.000 0.487 62 G N 1.660 110.414 108.800 -0.077 0.000 2.882 62 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.206 62 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.206 62 G C 1.433 176.324 174.900 -0.015 0.000 1.155 62 G CA 0.104 45.212 45.100 0.015 0.000 0.800 62 G HN 0.212 nan 8.290 nan 0.000 0.524 63 V N 0.110 119.941 119.914 -0.139 0.000 2.828 63 V HA -0.231 3.889 4.120 -0.000 0.000 0.260 63 V C 2.012 178.094 176.094 -0.021 0.000 1.101 63 V CA 1.971 64.161 62.300 -0.182 0.000 1.123 63 V CB -0.612 31.017 31.823 -0.324 0.000 0.704 63 V HN 0.610 nan 8.190 nan 0.000 0.493 64 Y N 1.398 121.644 120.300 -0.090 0.000 2.097 64 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 64 Y C 2.475 178.358 175.900 -0.028 0.000 1.152 64 Y CA 2.472 60.541 58.100 -0.052 0.000 1.136 64 Y CB -0.170 38.261 38.460 -0.049 0.000 0.975 64 Y HN 0.388 nan 8.280 nan 0.000 0.498 65 E N 0.167 120.315 120.200 -0.086 0.000 2.204 65 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 65 E C 2.290 178.816 176.600 -0.124 0.000 0.989 65 E CA 0.653 56.952 56.400 -0.169 0.000 0.824 65 E CB -0.206 29.505 29.700 0.017 0.000 0.756 65 E HN 0.643 nan 8.360 nan 0.000 0.477 66 A N 1.060 123.859 122.820 -0.034 0.000 1.855 66 A HA -0.125 4.194 4.320 -0.000 0.000 0.215 66 A C 2.522 180.066 177.584 -0.066 0.000 1.191 66 A CA 1.020 53.073 52.037 0.027 0.000 0.613 66 A CB -0.714 18.411 19.000 0.208 0.000 0.829 66 A HN 0.097 nan 8.150 nan 0.000 0.442 67 V N -0.002 119.845 119.914 -0.111 0.000 2.255 67 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 67 V C 2.660 178.604 176.094 -0.249 0.000 1.051 67 V CA 2.565 64.760 62.300 -0.174 0.000 1.018 67 V CB -0.730 31.005 31.823 -0.147 0.000 0.641 67 V HN 0.635 nan 8.190 nan 0.000 0.445 68 E N -0.019 119.976 120.200 -0.343 0.000 2.085 68 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 68 E C 2.481 178.961 176.600 -0.200 0.000 0.994 68 E CA 1.623 57.821 56.400 -0.337 0.000 0.801 68 E CB -0.536 28.831 29.700 -0.554 0.000 0.743 68 E HN 0.537 nan 8.360 nan 0.000 0.453 69 S N -0.516 115.088 115.700 -0.160 0.000 2.351 69 S HA -0.148 4.322 4.470 -0.000 0.000 0.220 69 S C 2.018 176.569 174.600 -0.081 0.000 1.035 69 S CA 1.369 59.520 58.200 -0.082 0.000 1.031 69 S CB -0.479 62.697 63.200 -0.040 0.000 0.928 69 S HN 0.343 nan 8.310 nan 0.000 0.433 70 L N 0.778 121.928 121.223 -0.122 0.000 2.129 70 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 70 L C 2.704 179.417 176.870 -0.262 0.000 1.087 70 L CA 1.505 56.248 54.840 -0.162 0.000 0.757 70 L CB -0.346 41.580 42.059 -0.221 0.000 0.896 70 L HN 0.343 nan 8.230 nan 0.000 0.434 71 K N -0.604 119.609 120.400 -0.312 0.000 2.148 71 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 71 K C 2.202 178.802 176.600 -0.000 0.000 1.050 71 K CA 1.041 57.183 56.287 -0.242 0.000 0.942 71 K CB 0.063 32.458 32.500 -0.174 0.000 0.724 71 K HN 0.295 nan 8.250 nan 0.000 0.446 72 R N 0.245 120.737 120.500 -0.014 0.000 2.057 72 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 72 R C 1.692 178.034 176.300 0.069 0.000 1.136 72 R CA 1.299 57.421 56.100 0.037 0.000 0.952 72 R CB -0.277 30.036 30.300 0.021 0.000 0.848 72 R HN 0.175 nan 8.270 nan 0.000 0.430 73 N N 0.374 119.110 118.700 0.059 0.000 2.446 73 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 73 N C 0.391 175.975 175.510 0.123 0.000 1.054 73 N CA 0.427 53.531 53.050 0.090 0.000 0.905 73 N CB 0.245 38.784 38.487 0.087 0.000 0.973 73 N HN 0.084 nan 8.380 nan 0.000 0.448 74 K N -0.602 119.889 120.400 0.152 0.000 3.495 74 K HA -0.192 4.128 4.320 -0.000 0.000 0.288 74 K C 0.153 176.891 176.600 0.230 0.000 0.908 74 K CA 1.157 57.612 56.287 0.280 0.000 1.231 74 K CB -1.297 31.352 32.500 0.249 0.000 1.399 74 K HN 0.289 nan 8.250 nan 0.000 0.465 75 I N 0.252 120.927 120.570 0.175 0.000 2.646 75 I HA 0.588 4.758 4.170 -0.000 0.000 0.299 75 I C 0.488 176.708 176.117 0.172 0.000 1.036 75 I CA -0.573 60.846 61.300 0.199 0.000 1.074 75 I CB 2.337 40.489 38.000 0.253 0.000 1.258 75 I HN 0.191 nan 8.210 nan 0.000 0.430 76 G N 5.222 114.133 108.800 0.186 0.000 2.690 76 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 76 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 76 G C -2.037 172.976 174.900 0.189 0.000 1.403 76 G CA -0.393 44.795 45.100 0.146 0.000 0.864 76 G HN 0.387 nan 8.290 nan 0.000 0.480 77 L N 1.177 122.463 121.223 0.106 0.000 2.439 77 L HA 0.724 5.064 4.340 -0.000 0.000 0.270 77 L C -0.910 175.892 176.870 -0.114 0.000 0.972 77 L CA -0.702 54.160 54.840 0.035 0.000 0.836 77 L CB 1.600 43.673 42.059 0.023 0.000 1.255 77 L HN 0.929 nan 8.230 nan 0.000 0.404 78 K N 2.724 123.034 120.400 -0.150 0.000 2.536 78 K HA 0.789 5.109 4.320 -0.000 0.000 0.269 78 K C -0.491 175.953 176.600 -0.260 0.000 0.965 78 K CA -0.736 55.396 56.287 -0.259 0.000 0.860 78 K CB 2.064 34.361 32.500 -0.340 0.000 1.423 78 K HN 0.472 nan 8.250 nan 0.000 0.438 79 G N 1.038 109.646 108.800 -0.319 0.000 2.574 79 G HA2 0.405 4.365 3.960 -0.000 0.000 0.248 79 G HA3 0.405 4.365 3.960 -0.000 0.000 0.248 79 G C -0.873 173.839 174.900 -0.314 0.000 1.422 79 G CA -0.898 44.044 45.100 -0.263 0.000 1.051 79 G HN 0.292 nan 8.290 nan 0.000 0.560 80 L N -0.116 120.973 121.223 -0.223 0.000 2.325 80 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 80 L C -0.395 176.403 176.870 -0.121 0.000 1.023 80 L CA -0.778 53.966 54.840 -0.160 0.000 0.811 80 L CB 1.488 43.520 42.059 -0.045 0.000 1.249 80 L HN 0.496 nan 8.230 nan 0.000 0.431 81 W N 0.997 122.300 121.300 0.005 0.000 2.253 81 W HA 0.224 4.884 4.660 -0.000 0.000 0.348 81 W C 0.270 176.835 176.519 0.077 0.000 1.229 81 W CA -0.352 57.014 57.345 0.034 0.000 1.335 81 W CB 0.676 30.142 29.460 0.011 0.000 1.165 81 W HN 0.536 nan 8.180 nan 0.000 0.631 82 H N -0.173 119.076 119.070 0.297 0.000 2.481 82 H HA 0.396 4.951 4.556 -0.000 0.000 0.339 82 H C -0.803 174.631 175.328 0.176 0.000 1.131 82 H CA 0.403 56.556 56.048 0.176 0.000 1.301 82 H CB 1.056 30.898 29.762 0.132 0.000 1.476 82 H HN 0.064 nan 8.280 nan 0.000 0.529 83 T N 6.831 120.968 114.554 -0.695 0.000 2.840 83 T HA 0.299 4.649 4.350 -0.000 0.000 0.287 83 T C -2.550 171.781 174.700 -0.616 0.000 0.991 83 T CA -1.304 60.529 62.100 -0.446 0.000 0.964 83 T CB 1.341 70.072 68.868 -0.227 0.000 0.954 83 T HN 0.539 nan 8.240 nan 0.000 0.438 84 P HA 0.382 nan 4.420 nan 0.000 0.270 84 P C 0.097 177.280 177.300 -0.196 0.000 1.223 84 P CA -0.417 62.533 63.100 -0.249 0.000 0.785 84 P CB 0.552 32.056 31.700 -0.325 0.000 0.923 85 A N 0.674 123.426 122.820 -0.113 0.000 2.324 85 A HA 0.087 4.407 4.320 -0.000 0.000 0.220 85 A C 0.626 178.163 177.584 -0.078 0.000 1.209 85 A CA -0.092 51.889 52.037 -0.092 0.000 0.918 85 A CB -0.453 18.513 19.000 -0.058 0.000 0.959 85 A HN 0.658 nan 8.150 nan 0.000 0.507 86 D N -0.606 119.748 120.400 -0.076 0.000 2.363 86 D HA 0.016 4.656 4.640 -0.000 0.000 0.240 86 D C 0.100 176.356 176.300 -0.073 0.000 1.236 86 D CA -0.301 53.661 54.000 -0.063 0.000 0.927 86 D CB 0.678 41.447 40.800 -0.053 0.000 1.150 86 D HN 0.042 nan 8.370 nan 0.000 0.458 87 Q N -0.170 119.596 119.800 -0.056 0.000 2.172 87 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 87 Q C 1.717 177.685 176.000 -0.054 0.000 0.964 87 Q CA 1.391 57.163 55.803 -0.052 0.000 0.855 87 Q CB -0.412 28.304 28.738 -0.037 0.000 0.918 87 Q HN 0.732 nan 8.270 nan 0.000 0.444 88 T N -1.549 112.973 114.554 -0.053 0.000 3.206 88 T HA 0.361 4.711 4.350 -0.000 0.000 0.253 88 T C 0.805 175.464 174.700 -0.069 0.000 1.042 88 T CA 0.038 62.109 62.100 -0.048 0.000 0.931 88 T CB 0.030 68.879 68.868 -0.032 0.000 1.029 88 T HN 0.137 nan 8.240 nan 0.000 0.564 89 G N 1.372 110.104 108.800 -0.114 0.000 2.606 89 G HA2 0.337 4.297 3.960 -0.000 0.000 0.252 89 G HA3 0.337 4.297 3.960 -0.000 0.000 0.252 89 G C 0.590 175.373 174.900 -0.196 0.000 1.206 89 G CA -0.519 44.449 45.100 -0.221 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.023 118.009 119.070 -0.063 0.000 2.482 90 H HA 0.394 4.950 4.556 -0.000 0.000 0.286 90 H C 1.209 176.483 175.328 -0.090 0.000 1.017 90 H CA -0.069 55.933 56.048 -0.077 0.000 1.322 90 H CB -0.239 29.470 29.762 -0.088 0.000 1.426 90 H HN 1.212 nan 8.280 nan 0.000 0.546 91 G N -0.423 108.403 108.800 0.043 0.000 2.697 91 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 91 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 91 G C 0.730 175.672 174.900 0.070 0.000 1.179 91 G CA 0.145 45.253 45.100 0.013 0.000 0.765 91 G HN 0.505 nan 8.290 nan 0.000 0.649 92 S N 0.776 116.456 115.700 -0.033 0.000 2.426 92 S HA -0.300 4.170 4.470 -0.000 0.000 0.259 92 S C 2.580 177.187 174.600 0.011 0.000 1.096 92 S CA 4.171 62.358 58.200 -0.022 0.000 1.219 92 S CB -0.593 62.565 63.200 -0.069 0.000 1.124 92 S HN 2.673 nan 8.310 nan 0.000 0.436 93 L N -0.931 120.271 121.223 -0.034 0.000 4.988 93 L HA -0.240 4.100 4.340 -0.000 0.000 0.439 93 L C 0.716 177.626 176.870 0.066 0.000 1.080 93 L CA 2.142 56.912 54.840 -0.116 0.000 1.018 93 L CB -2.792 39.038 42.059 -0.383 0.000 1.945 93 L HN 0.354 nan 8.230 nan 0.000 0.782 94 N N 0.746 119.571 118.700 0.209 0.000 2.220 94 N HA 0.051 4.791 4.740 -0.000 0.000 0.182 94 N C 1.966 177.575 175.510 0.165 0.000 1.023 94 N CA 2.092 55.318 53.050 0.295 0.000 0.856 94 N CB -0.163 38.453 38.487 0.214 0.000 0.997 94 N HN 0.689 nan 8.380 nan 0.000 0.429 95 V N -0.373 119.606 119.914 0.108 0.000 2.427 95 V HA 0.030 4.150 4.120 -0.000 0.000 0.248 95 V C 2.352 178.490 176.094 0.073 0.000 1.051 95 V CA 1.657 64.019 62.300 0.104 0.000 1.048 95 V CB -1.168 30.709 31.823 0.089 0.000 0.666 95 V HN 0.152 nan 8.190 nan 0.000 0.456 96 A N 0.964 123.808 122.820 0.039 0.000 1.892 96 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 96 A C 2.229 179.837 177.584 0.039 0.000 1.188 96 A CA 2.480 54.528 52.037 0.018 0.000 0.631 96 A CB -0.913 18.067 19.000 -0.034 0.000 0.822 96 A HN 0.665 nan 8.150 nan 0.000 0.447 97 L N -0.200 121.070 121.223 0.077 0.000 2.013 97 L HA -0.208 4.131 4.340 -0.000 0.000 0.212 97 L C 2.542 179.446 176.870 0.055 0.000 1.073 97 L CA 2.342 57.240 54.840 0.096 0.000 0.753 97 L CB -0.534 41.655 42.059 0.217 0.000 0.890 97 L HN 0.402 nan 8.230 nan 0.000 0.432 98 R N -0.645 119.890 120.500 0.058 0.000 2.066 98 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 98 R C 2.323 178.659 176.300 0.060 0.000 1.131 98 R CA 1.658 57.781 56.100 0.038 0.000 0.955 98 R CB -0.374 29.943 30.300 0.028 0.000 0.851 98 R HN 0.318 nan 8.270 nan 0.000 0.432 99 K N 0.691 121.131 120.400 0.066 0.000 2.097 99 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 99 K C 2.107 178.749 176.600 0.071 0.000 1.049 99 K CA 1.433 57.763 56.287 0.071 0.000 0.933 99 K CB 0.022 32.559 32.500 0.063 0.000 0.717 99 K HN 0.242 nan 8.250 nan 0.000 0.442 100 Q N -0.055 119.779 119.800 0.057 0.000 2.435 100 Q HA 0.015 4.355 4.340 -0.000 0.000 0.207 100 Q C 1.380 177.421 176.000 0.068 0.000 0.956 100 Q CA 0.591 56.426 55.803 0.053 0.000 0.917 100 Q CB 0.332 29.089 28.738 0.032 0.000 0.997 100 Q HN 0.306 nan 8.270 nan 0.000 0.497 101 L N -0.418 120.854 121.223 0.082 0.000 2.766 101 L HA 0.119 4.459 4.340 -0.000 0.000 0.242 101 L C -0.008 177.017 176.870 0.259 0.000 1.136 101 L CA -0.215 54.720 54.840 0.157 0.000 0.933 101 L CB 0.518 42.602 42.059 0.042 0.000 1.241 101 L HN 0.093 nan 8.230 nan 0.000 0.522 102 D N 1.651 122.156 120.400 0.174 0.000 2.751 102 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 102 D C 0.238 176.668 176.300 0.217 0.000 1.149 102 D CA 0.613 54.728 54.000 0.192 0.000 0.682 102 D CB -0.830 40.083 40.800 0.188 0.000 1.068 102 D HN 0.304 nan 8.370 nan 0.000 0.429 103 I N 1.379 122.019 120.570 0.117 0.000 2.352 103 I HA -0.033 4.137 4.170 -0.000 0.000 0.303 103 I C 1.581 177.635 176.117 -0.106 0.000 1.194 103 I CA -0.371 60.909 61.300 -0.032 0.000 1.518 103 I CB -0.689 37.267 38.000 -0.074 0.000 1.489 103 I HN 0.112 nan 8.210 nan 0.000 0.702 104 Y N 3.284 123.539 120.300 -0.076 0.000 2.511 104 Y HA 0.560 5.110 4.550 -0.000 0.000 0.279 104 Y C 0.827 176.602 175.900 -0.208 0.000 1.157 104 Y CA -0.589 57.446 58.100 -0.108 0.000 1.300 104 Y CB -0.017 38.398 38.460 -0.074 0.000 1.052 104 Y HN 0.404 nan 8.280 nan 0.000 0.529 105 A N 1.459 123.849 122.820 -0.716 0.000 2.304 105 A HA 0.471 4.791 4.320 -0.000 0.000 0.314 105 A C -1.291 175.996 177.584 -0.495 0.000 1.187 105 A CA -0.785 50.807 52.037 -0.741 0.000 0.810 105 A CB 0.370 18.378 19.000 -1.653 0.000 1.183 105 A HN 0.500 nan 8.150 nan 0.000 0.487 106 N N 1.614 120.117 118.700 -0.328 0.000 2.400 106 N HA 0.563 5.303 4.740 -0.000 0.000 0.288 106 N C -1.290 174.119 175.510 -0.168 0.000 1.024 106 N CA -0.254 52.657 53.050 -0.232 0.000 0.894 106 N CB 1.481 39.855 38.487 -0.188 0.000 1.173 106 N HN 0.299 nan 8.380 nan 0.000 0.487 107 V N 2.035 121.878 119.914 -0.118 0.000 2.448 107 V HA 0.799 4.919 4.120 -0.000 0.000 0.295 107 V C -0.320 175.695 176.094 -0.131 0.000 1.025 107 V CA -0.818 61.411 62.300 -0.117 0.000 0.859 107 V CB 1.026 32.814 31.823 -0.058 0.000 0.988 107 V HN 0.864 nan 8.190 nan 0.000 0.431 108 A N 5.816 128.534 122.820 -0.170 0.000 2.355 108 A HA 0.907 5.226 4.320 -0.000 0.000 0.317 108 A C -0.982 176.312 177.584 -0.484 0.000 1.094 108 A CA -0.561 51.273 52.037 -0.338 0.000 0.764 108 A CB 1.098 19.890 19.000 -0.347 0.000 1.230 108 A HN 0.805 nan 8.150 nan 0.000 0.448 109 L N 2.521 123.410 121.223 -0.558 0.000 2.295 109 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 109 L C -1.398 175.183 176.870 -0.481 0.000 1.018 109 L CA -0.049 54.574 54.840 -0.361 0.000 0.841 109 L CB 0.644 42.630 42.059 -0.121 0.000 1.218 109 L HN 0.694 nan 8.230 nan 0.000 0.424 110 F N 3.122 123.099 119.950 0.045 0.000 2.329 110 F HA 0.378 4.905 4.527 0.000 0.000 0.362 110 F C 0.444 176.278 175.800 0.056 0.000 1.113 110 F CA -0.503 57.522 58.000 0.042 0.000 1.212 110 F CB 0.663 39.678 39.000 0.025 0.000 1.509 110 F HN 0.332 nan 8.300 nan 0.000 0.546 111 K N 2.363 122.864 120.400 0.169 0.000 2.413 111 K HA 0.434 4.754 4.320 -0.000 0.000 0.257 111 K C -0.147 176.540 176.600 0.144 0.000 0.946 111 K CA -0.559 55.821 56.287 0.155 0.000 0.823 111 K CB 1.269 33.853 32.500 0.140 0.000 1.109 111 K HN 0.550 nan 8.250 nan 0.000 0.427 112 S N 3.759 119.540 115.700 0.134 0.000 2.584 112 S HA 0.278 4.748 4.470 -0.000 0.000 0.270 112 S C 0.202 174.869 174.600 0.112 0.000 1.346 112 S CA -0.622 57.644 58.200 0.110 0.000 1.018 112 S CB 0.539 63.799 63.200 0.099 0.000 0.899 112 S HN 0.494 nan 8.310 nan 0.000 0.542 113 L N 1.295 122.565 121.223 0.078 0.000 2.342 113 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 113 L C 1.424 178.336 176.870 0.070 0.000 1.008 113 L CA -0.940 53.940 54.840 0.067 0.000 0.818 113 L CB 1.462 43.507 42.059 -0.023 0.000 1.296 113 L HN 0.768 nan 8.230 nan 0.000 0.427 114 K N 1.832 122.287 120.400 0.092 0.000 2.009 114 K HA -0.107 4.212 4.320 -0.000 0.000 0.210 114 K C 1.362 177.998 176.600 0.061 0.000 1.049 114 K CA 1.658 57.995 56.287 0.083 0.000 0.929 114 K CB -0.156 32.401 32.500 0.096 0.000 0.714 114 K HN 0.869 nan 8.250 nan 0.000 0.440 115 G N 0.201 109.034 108.800 0.055 0.000 3.424 115 G HA2 0.230 4.190 3.960 -0.000 0.000 0.263 115 G HA3 0.230 4.190 3.960 -0.000 0.000 0.263 115 G C -0.803 174.117 174.900 0.032 0.000 1.310 115 G CA -0.274 44.855 45.100 0.047 0.000 1.089 115 G HN 0.059 nan 8.290 nan 0.000 0.534 116 V N 0.490 120.422 119.914 0.029 0.000 2.525 116 V HA 0.259 4.379 4.120 -0.000 0.000 0.299 116 V C -0.341 175.766 176.094 0.023 0.000 1.034 116 V CA -1.506 60.805 62.300 0.018 0.000 0.863 116 V CB 1.770 33.599 31.823 0.009 0.000 0.999 116 V HN 0.503 nan 8.190 nan 0.000 0.423 117 K N 2.270 122.680 120.400 0.016 0.000 2.382 117 K HA 0.468 4.787 4.320 -0.000 0.000 0.286 117 K C 0.162 176.772 176.600 0.016 0.000 1.062 117 K CA -0.086 56.211 56.287 0.017 0.000 1.000 117 K CB 0.213 32.719 32.500 0.011 0.000 0.954 117 K HN 0.775 nan 8.250 nan 0.000 0.470 118 T N -0.587 113.981 114.554 0.023 0.000 2.907 118 T HA 0.315 4.665 4.350 -0.000 0.000 0.292 118 T C 0.724 175.438 174.700 0.024 0.000 1.043 118 T CA -1.229 60.884 62.100 0.022 0.000 1.003 118 T CB 2.030 70.915 68.868 0.028 0.000 1.084 118 T HN 0.671 nan 8.240 nan 0.000 0.483 119 R N 0.409 120.919 120.500 0.016 0.000 2.092 119 R HA 0.149 4.489 4.340 -0.000 0.000 0.231 119 R C -0.070 176.248 176.300 0.029 0.000 1.119 119 R CA 1.183 57.294 56.100 0.017 0.000 0.970 119 R CB -0.314 29.991 30.300 0.007 0.000 0.864 119 R HN 0.724 nan 8.270 nan 0.000 0.440 120 I N 1.338 121.926 120.570 0.030 0.000 2.418 120 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 120 I C -2.422 173.743 176.117 0.080 0.000 1.008 120 I CA -2.719 58.617 61.300 0.060 0.000 1.104 120 I CB 1.896 39.916 38.000 0.033 0.000 1.264 120 I HN -0.030 nan 8.210 nan 0.000 0.438 121 P HA 0.470 nan 4.420 nan 0.000 0.285 121 P C -1.137 176.297 177.300 0.223 0.000 1.285 121 P CA -0.480 62.698 63.100 0.131 0.000 0.854 121 P CB 0.664 32.421 31.700 0.095 0.000 1.180 122 D N -0.966 119.542 120.400 0.180 0.000 2.746 122 D HA -0.172 4.468 4.640 -0.000 0.000 0.241 122 D C -0.483 176.023 176.300 0.344 0.000 1.140 122 D CA 0.929 55.053 54.000 0.207 0.000 0.707 122 D CB -1.322 39.559 40.800 0.135 0.000 1.034 122 D HN 0.387 nan 8.370 nan 0.000 0.423 123 I N -0.361 120.336 120.570 0.211 0.000 2.465 123 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 123 I C -1.174 175.025 176.117 0.136 0.000 1.014 123 I CA -0.648 60.723 61.300 0.119 0.000 1.093 123 I CB 1.896 39.868 38.000 -0.046 0.000 1.267 123 I HN -0.164 nan 8.210 nan 0.000 0.431 124 D N 8.212 128.702 120.400 0.150 0.000 2.328 124 D HA 0.412 5.052 4.640 -0.000 0.000 0.243 124 D C -1.681 174.721 176.300 0.170 0.000 1.324 124 D CA -0.214 53.882 54.000 0.160 0.000 0.966 124 D CB 1.039 41.928 40.800 0.149 0.000 1.324 124 D HN 0.528 nan 8.370 nan 0.000 0.549 125 L N 0.510 121.852 121.223 0.199 0.000 2.393 125 L HA 0.758 5.098 4.340 -0.000 0.000 0.260 125 L C -1.153 175.873 176.870 0.261 0.000 1.002 125 L CA -0.880 54.088 54.840 0.213 0.000 0.818 125 L CB 1.804 43.982 42.059 0.199 0.000 1.369 125 L HN 0.093 nan 8.230 nan 0.000 0.412 126 I N 1.801 122.493 120.570 0.203 0.000 2.530 126 I HA 0.652 4.822 4.170 -0.000 0.000 0.297 126 I C -0.973 175.216 176.117 0.121 0.000 1.011 126 I CA -1.142 60.249 61.300 0.152 0.000 1.107 126 I CB 2.333 40.394 38.000 0.102 0.000 1.285 126 I HN 0.382 nan 8.210 nan 0.000 0.436 127 V N 6.805 126.791 119.914 0.119 0.000 2.409 127 V HA 0.439 4.559 4.120 -0.000 0.000 0.290 127 V C -0.127 175.957 176.094 -0.015 0.000 1.017 127 V CA -0.372 61.977 62.300 0.081 0.000 0.841 127 V CB 1.754 33.699 31.823 0.203 0.000 1.003 127 V HN 0.457 nan 8.190 nan 0.000 0.426 128 I N 6.297 126.836 120.570 -0.052 0.000 2.339 128 I HA 0.613 4.783 4.170 -0.000 0.000 0.290 128 I C 0.230 176.321 176.117 -0.043 0.000 0.994 128 I CA -0.516 60.739 61.300 -0.074 0.000 1.191 128 I CB 1.426 39.392 38.000 -0.057 0.000 1.343 128 I HN 0.696 nan 8.210 nan 0.000 0.458 129 R N 4.762 125.211 120.500 -0.084 0.000 2.803 129 R HA 0.511 4.851 4.340 -0.000 0.000 0.276 129 R C -0.753 175.480 176.300 -0.112 0.000 0.978 129 R CA -0.837 55.207 56.100 -0.094 0.000 0.939 129 R CB 2.061 32.269 30.300 -0.154 0.000 1.179 129 R HN 0.385 nan 8.270 nan 0.000 0.472 130 E N 1.496 121.649 120.200 -0.078 0.000 2.313 130 E HA 0.076 4.426 4.350 -0.000 0.000 0.276 130 E C -0.443 176.071 176.600 -0.144 0.000 1.031 130 E CA -0.162 56.209 56.400 -0.048 0.000 0.857 130 E CB 1.105 30.828 29.700 0.039 0.000 1.040 130 E HN 0.630 nan 8.360 nan 0.000 0.408 131 N N 1.239 119.886 118.700 -0.088 0.000 2.415 131 N HA -0.070 4.670 4.740 -0.000 0.000 0.174 131 N C 1.367 176.873 175.510 -0.006 0.000 1.048 131 N CA 1.099 54.090 53.050 -0.098 0.000 0.895 131 N CB 0.334 38.780 38.487 -0.068 0.000 1.036 131 N HN 0.538 nan 8.380 nan 0.000 0.449 132 T N -3.067 111.508 114.554 0.035 0.000 3.040 132 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 132 T C 0.777 175.517 174.700 0.067 0.000 1.058 132 T CA 0.075 62.218 62.100 0.073 0.000 0.988 132 T CB 1.117 70.032 68.868 0.078 0.000 0.993 132 T HN 0.038 nan 8.240 nan 0.000 0.519 133 E N -0.470 119.751 120.200 0.035 0.000 2.524 133 E HA 0.541 4.891 4.350 -0.000 0.000 0.219 133 E C 0.810 177.411 176.600 0.003 0.000 0.776 133 E CA -0.329 56.087 56.400 0.026 0.000 0.944 133 E CB 1.207 30.918 29.700 0.018 0.000 1.719 133 E HN 0.288 nan 8.360 nan 0.000 0.384 134 G N 0.849 109.633 108.800 -0.026 0.000 2.574 134 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.286 134 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.286 134 G C 0.492 175.382 174.900 -0.018 0.000 1.212 134 G CA 0.583 45.634 45.100 -0.081 0.000 0.979 134 G HN 0.650 nan 8.290 nan 0.000 0.557 135 E N 0.267 120.457 120.200 -0.017 0.000 2.511 135 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 135 E C 1.353 178.093 176.600 0.232 0.000 1.066 135 E CA 0.697 57.140 56.400 0.071 0.000 0.871 135 E CB 0.077 29.799 29.700 0.036 0.000 0.863 135 E HN 0.387 nan 8.360 nan 0.000 0.520 136 F N 2.064 121.961 119.950 -0.089 0.000 2.660 136 F HA 0.113 4.640 4.527 -0.000 0.000 0.302 136 F C 1.980 177.753 175.800 -0.044 0.000 1.103 136 F CA -0.425 57.537 58.000 -0.064 0.000 1.340 136 F CB 0.112 39.074 39.000 -0.064 0.000 1.048 136 F HN -0.018 nan 8.300 nan 0.000 0.551 137 S N -0.949 114.817 115.700 0.111 0.000 2.489 137 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 137 S C 1.840 176.453 174.600 0.021 0.000 0.995 137 S CA 0.515 58.750 58.200 0.058 0.000 0.934 137 S CB -0.671 62.552 63.200 0.038 0.000 0.771 137 S HN 0.488 nan 8.310 nan 0.000 0.522 138 G N 1.231 110.027 108.800 -0.007 0.000 2.366 138 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.299 138 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.299 138 G C -0.304 174.586 174.900 -0.017 0.000 1.020 138 G CA 0.455 45.533 45.100 -0.037 0.000 1.026 138 G HN 0.592 nan 8.290 nan 0.000 0.512 139 L N 0.550 121.768 121.223 -0.008 0.000 2.294 139 L HA 0.660 5.000 4.340 -0.000 0.000 0.283 139 L C 0.346 177.211 176.870 -0.010 0.000 1.015 139 L CA -0.613 54.233 54.840 0.009 0.000 0.831 139 L CB 1.170 43.244 42.059 0.026 0.000 1.217 139 L HN 0.585 nan 8.230 nan 0.000 0.420 140 E N 3.253 123.449 120.200 -0.006 0.000 2.392 140 E HA 0.573 4.923 4.350 -0.000 0.000 0.279 140 E C -1.605 174.996 176.600 0.003 0.000 0.964 140 E CA -0.937 55.422 56.400 -0.067 0.000 0.777 140 E CB 2.582 32.232 29.700 -0.083 0.000 1.249 140 E HN 0.614 nan 8.360 nan 0.000 0.449 141 H N -0.332 118.729 119.070 -0.014 0.000 2.990 141 H HA 0.454 5.010 4.556 0.000 0.000 0.336 141 H C -1.394 173.927 175.328 -0.012 0.000 1.306 141 H CA -0.942 55.099 56.048 -0.013 0.000 1.118 141 H CB 2.155 31.911 29.762 -0.010 0.000 1.856 141 H HN 0.657 nan 8.280 nan 0.000 0.538 142 E N 1.581 121.890 120.200 0.180 0.000 2.141 142 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 142 E C 0.334 177.031 176.600 0.162 0.000 0.883 142 E CA -0.326 56.142 56.400 0.113 0.000 0.744 142 E CB 1.288 31.017 29.700 0.048 0.000 1.150 142 E HN 0.688 nan 8.360 nan 0.000 0.420 143 S N 2.858 118.680 115.700 0.203 0.000 2.361 143 S HA -0.117 4.353 4.470 -0.000 0.000 0.214 143 S C 1.201 175.835 174.600 0.057 0.000 1.034 143 S CA 1.154 59.432 58.200 0.131 0.000 1.025 143 S CB -0.671 62.606 63.200 0.129 0.000 0.996 143 S HN 0.393 nan 8.310 nan 0.000 0.422 144 V N -1.073 118.867 119.914 0.044 0.000 2.994 144 V HA 0.621 4.741 4.120 -0.000 0.000 0.318 144 V C -2.937 173.170 176.094 0.021 0.000 1.085 144 V CA -3.144 59.171 62.300 0.025 0.000 0.998 144 V CB 1.015 32.849 31.823 0.018 0.000 1.063 144 V HN 0.199 nan 8.190 nan 0.000 0.447 145 P HA 0.202 nan 4.420 nan 0.000 0.261 145 P C 0.872 178.175 177.300 0.006 0.000 1.183 145 P CA 1.706 64.811 63.100 0.008 0.000 0.761 145 P CB 0.679 32.382 31.700 0.004 0.000 0.785 146 G N 1.718 110.520 108.800 0.003 0.000 2.175 146 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 146 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 146 G C -0.169 174.730 174.900 -0.002 0.000 0.982 146 G CA -0.082 45.018 45.100 -0.001 0.000 0.641 146 G HN 0.553 nan 8.290 nan 0.000 0.527 147 V N 1.107 121.023 119.914 0.003 0.000 2.378 147 V HA 0.680 4.800 4.120 -0.000 0.000 0.288 147 V C 0.035 176.125 176.094 -0.006 0.000 1.016 147 V CA -0.786 61.514 62.300 0.000 0.000 0.840 147 V CB 1.814 33.644 31.823 0.012 0.000 0.994 147 V HN 0.285 nan 8.190 nan 0.000 0.431 148 V N 4.550 124.444 119.914 -0.034 0.000 2.540 148 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 148 V C -0.266 175.752 176.094 -0.127 0.000 1.035 148 V CA -0.641 61.615 62.300 -0.073 0.000 0.873 148 V CB 2.122 33.908 31.823 -0.062 0.000 0.992 148 V HN 0.911 nan 8.190 nan 0.000 0.428 149 E N 1.993 122.035 120.200 -0.264 0.000 2.158 149 E HA 0.502 4.852 4.350 -0.000 0.000 0.271 149 E C -0.797 175.615 176.600 -0.313 0.000 0.911 149 E CA -0.301 55.917 56.400 -0.304 0.000 0.767 149 E CB 2.033 31.496 29.700 -0.394 0.000 1.120 149 E HN 0.606 nan 8.360 nan 0.000 0.405 150 S N 4.148 119.746 115.700 -0.170 0.000 2.433 150 S HA 0.410 4.880 4.470 -0.000 0.000 0.310 150 S C -0.616 173.935 174.600 -0.082 0.000 1.097 150 S CA -0.720 57.409 58.200 -0.119 0.000 1.103 150 S CB 0.213 63.366 63.200 -0.079 0.000 0.992 150 S HN 0.395 nan 8.310 nan 0.000 0.469 151 L N 5.110 126.298 121.223 -0.059 0.000 2.276 151 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 151 L C 0.353 177.219 176.870 -0.007 0.000 1.061 151 L CA -0.422 54.407 54.840 -0.019 0.000 0.807 151 L CB 0.941 43.007 42.059 0.012 0.000 1.177 151 L HN 0.585 nan 8.230 nan 0.000 0.429 152 K N 3.806 124.204 120.400 -0.004 0.000 2.334 152 K HA 0.505 4.825 4.320 -0.000 0.000 0.265 152 K C -0.817 175.785 176.600 0.004 0.000 1.039 152 K CA -0.510 55.775 56.287 -0.004 0.000 0.920 152 K CB 1.215 33.706 32.500 -0.015 0.000 1.160 152 K HN 0.391 nan 8.250 nan 0.000 0.451 156 R N 1.909 122.420 120.500 0.018 0.000 2.113 156 R HA -0.066 4.273 4.340 -0.000 0.000 0.244 156 R C -1.142 175.153 176.300 -0.009 0.000 1.142 156 R CA 2.445 58.549 56.100 0.007 0.000 0.953 156 R CB -1.544 28.760 30.300 0.006 0.000 0.860 156 R HN 0.524 nan 8.270 nan 0.000 0.438 157 P HA -0.141 nan 4.420 nan 0.000 0.213 157 P C 0.551 177.812 177.300 -0.064 0.000 1.170 157 P CA 1.608 64.688 63.100 -0.034 0.000 0.898 157 P CB -0.080 31.601 31.700 -0.031 0.000 0.787 158 K N -1.175 119.189 120.400 -0.060 0.000 2.209 158 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 158 K C 1.898 178.458 176.600 -0.067 0.000 1.048 158 K CA 1.587 57.819 56.287 -0.093 0.000 0.940 158 K CB -0.537 31.937 32.500 -0.044 0.000 0.729 158 K HN 0.166 nan 8.250 nan 0.000 0.451 159 T N 0.448 114.989 114.554 -0.022 0.000 2.937 159 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 159 T C 1.458 176.121 174.700 -0.063 0.000 1.051 159 T CA 0.791 62.878 62.100 -0.022 0.000 1.141 159 T CB 0.042 68.910 68.868 0.001 0.000 0.879 159 T HN 0.263 nan 8.240 nan 0.000 0.459 160 E N 0.940 121.115 120.200 -0.041 0.000 2.110 160 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 160 E C 2.404 179.007 176.600 0.006 0.000 0.988 160 E CA 0.679 57.072 56.400 -0.012 0.000 0.804 160 E CB -0.013 29.686 29.700 -0.002 0.000 0.745 160 E HN 0.273 nan 8.360 nan 0.000 0.458 161 R N 0.529 120.999 120.500 -0.051 0.000 2.097 161 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 161 R C 2.376 178.711 176.300 0.058 0.000 1.135 161 R CA 1.616 57.662 56.100 -0.089 0.000 0.934 161 R CB -0.337 29.732 30.300 -0.385 0.000 0.846 161 R HN 0.142 nan 8.270 nan 0.000 0.431 162 I N 0.768 121.368 120.570 0.049 0.000 2.315 162 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 162 I C 2.065 178.268 176.117 0.144 0.000 1.117 162 I CA 1.561 62.971 61.300 0.184 0.000 1.404 162 I CB -0.300 37.779 38.000 0.132 0.000 1.071 162 I HN 0.309 nan 8.210 nan 0.000 0.419 163 A N 0.636 123.479 122.820 0.038 0.000 1.883 163 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 163 A C 2.465 180.140 177.584 0.151 0.000 1.186 163 A CA 1.880 53.930 52.037 0.021 0.000 0.624 163 A CB -0.643 18.375 19.000 0.030 0.000 0.822 163 A HN 0.456 nan 8.150 nan 0.000 0.444 164 R N -2.075 118.543 120.500 0.196 0.000 2.075 164 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 164 R C 2.079 178.479 176.300 0.166 0.000 1.126 164 R CA 1.364 57.589 56.100 0.209 0.000 0.963 164 R CB -0.627 29.829 30.300 0.260 0.000 0.858 164 R HN 0.598 nan 8.270 nan 0.000 0.435 165 F N 1.994 122.008 119.950 0.107 0.000 2.087 165 F HA -0.310 4.216 4.527 -0.000 0.000 0.299 165 F C 2.352 178.174 175.800 0.036 0.000 1.100 165 F CA 1.757 59.821 58.000 0.107 0.000 1.226 165 F CB -0.305 38.796 39.000 0.168 0.000 0.983 165 F HN 0.018 nan 8.300 nan 0.000 0.479 166 A N 0.064 122.975 122.820 0.151 0.000 1.883 166 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 166 A C 2.060 179.497 177.584 -0.245 0.000 1.186 166 A CA 1.930 53.907 52.037 -0.099 0.000 0.624 166 A CB -1.493 17.354 19.000 -0.256 0.000 0.822 166 A HN 0.445 nan 8.150 nan 0.000 0.444 167 F N 0.523 120.319 119.950 -0.256 0.000 2.113 167 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 167 F C 2.178 177.762 175.800 -0.361 0.000 1.103 167 F CA 1.445 59.159 58.000 -0.476 0.000 1.248 167 F CB -0.612 37.659 39.000 -1.216 0.000 0.999 167 F HN 0.180 nan 8.300 nan 0.000 0.475 168 D N -0.149 120.169 120.400 -0.137 0.000 2.133 168 D HA -0.258 4.382 4.640 -0.000 0.000 0.192 168 D C 2.131 178.388 176.300 -0.072 0.000 1.001 168 D CA 1.408 55.408 54.000 -0.001 0.000 0.844 168 D CB -0.840 39.956 40.800 -0.008 0.000 0.944 168 D HN 0.225 nan 8.370 nan 0.000 0.447 169 F N 1.423 121.177 119.950 -0.325 0.000 2.095 169 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 169 F C 2.262 178.063 175.800 0.002 0.000 1.104 169 F CA 1.804 59.662 58.000 -0.237 0.000 1.232 169 F CB -0.285 38.457 39.000 -0.430 0.000 0.987 169 F HN -0.049 nan 8.300 nan 0.000 0.475 170 A N -0.212 122.738 122.820 0.217 0.000 1.933 170 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 170 A C 2.294 179.928 177.584 0.083 0.000 1.175 170 A CA 1.830 53.977 52.037 0.183 0.000 0.628 170 A CB -0.771 18.326 19.000 0.162 0.000 0.814 170 A HN 0.467 nan 8.150 nan 0.000 0.444 171 K N -0.217 120.217 120.400 0.057 0.000 2.025 171 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 171 K C 2.210 178.758 176.600 -0.086 0.000 1.049 171 K CA 1.646 57.955 56.287 0.035 0.000 0.933 171 K CB -0.178 32.383 32.500 0.101 0.000 0.714 171 K HN 0.455 nan 8.250 nan 0.000 0.438 172 K N -0.298 119.970 120.400 -0.219 0.000 2.103 172 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 172 K C 0.573 176.803 176.600 -0.617 0.000 1.048 172 K CA 1.549 57.552 56.287 -0.474 0.000 0.930 172 K CB -0.019 32.053 32.500 -0.713 0.000 0.716 172 K HN 0.206 nan 8.250 nan 0.000 0.444 173 Y N 1.334 121.465 120.300 -0.283 0.000 2.756 173 Y HA 0.256 4.806 4.550 -0.000 0.000 0.300 173 Y C -0.480 175.357 175.900 -0.105 0.000 1.113 173 Y CA -0.789 57.167 58.100 -0.240 0.000 1.291 173 Y CB 0.092 38.304 38.460 -0.414 0.000 1.175 173 Y HN 0.064 nan 8.280 nan 0.000 0.534 174 N N 2.194 120.899 118.700 0.009 0.000 2.678 174 N HA -0.206 4.534 4.740 -0.000 0.000 0.268 174 N C -0.831 174.728 175.510 0.081 0.000 1.010 174 N CA 0.633 53.706 53.050 0.039 0.000 0.784 174 N CB -0.385 38.118 38.487 0.027 0.000 0.905 174 N HN 0.291 nan 8.380 nan 0.000 0.552 175 R N 1.145 121.708 120.500 0.104 0.000 2.346 175 R HA 0.207 4.547 4.340 -0.000 0.000 0.311 175 R C 1.213 177.586 176.300 0.122 0.000 0.983 175 R CA -0.656 55.522 56.100 0.129 0.000 0.880 175 R CB 1.619 32.023 30.300 0.173 0.000 1.100 175 R HN 0.145 nan 8.270 nan 0.000 0.453 176 K N 0.373 120.842 120.400 0.114 0.000 2.262 176 K HA 0.168 4.488 4.320 -0.000 0.000 0.200 176 K C -0.235 176.442 176.600 0.129 0.000 1.049 176 K CA 0.892 57.245 56.287 0.110 0.000 0.979 176 K CB 0.588 33.142 32.500 0.089 0.000 0.773 176 K HN 0.420 nan 8.250 nan 0.000 0.474 177 S N -0.392 115.389 115.700 0.135 0.000 2.500 177 S HA 0.573 5.043 4.470 -0.000 0.000 0.301 177 S C -1.388 173.295 174.600 0.138 0.000 1.092 177 S CA -0.886 57.401 58.200 0.144 0.000 1.030 177 S CB 2.437 65.719 63.200 0.138 0.000 1.031 177 S HN -0.135 nan 8.310 nan 0.000 0.483 178 V N 2.874 122.871 119.914 0.138 0.000 2.483 178 V HA 0.558 4.678 4.120 -0.000 0.000 0.297 178 V C -0.522 175.617 176.094 0.075 0.000 1.027 178 V CA -0.444 61.882 62.300 0.043 0.000 0.855 178 V CB 2.088 33.820 31.823 -0.151 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.088 118.680 114.554 0.065 0.000 2.824 179 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 179 T C -0.044 174.709 174.700 0.088 0.000 0.993 179 T CA -0.344 61.820 62.100 0.108 0.000 0.967 179 T CB 1.713 70.674 68.868 0.155 0.000 0.960 179 T HN 0.856 nan 8.240 nan 0.000 0.441 180 A N 3.111 126.018 122.820 0.145 0.000 2.276 180 A HA 0.647 4.967 4.320 -0.000 0.000 0.300 180 A C 0.020 177.793 177.584 0.315 0.000 1.235 180 A CA -0.544 51.637 52.037 0.241 0.000 0.867 180 A CB 0.210 19.346 19.000 0.225 0.000 1.137 180 A HN 0.707 nan 8.150 nan 0.000 0.527 181 V N 4.641 124.716 119.914 0.269 0.000 2.465 181 V HA 0.553 4.673 4.120 -0.000 0.000 0.279 181 V C 0.121 176.342 176.094 0.212 0.000 1.045 181 V CA 0.035 62.412 62.300 0.129 0.000 0.938 181 V CB 0.490 32.308 31.823 -0.008 0.000 0.986 181 V HN 1.213 nan 8.190 nan 0.000 0.467 182 H N 2.813 121.868 119.070 -0.026 0.000 2.918 182 H HA 0.751 5.307 4.556 0.000 0.000 0.303 182 H C -0.738 174.503 175.328 -0.145 0.000 1.380 182 H CA -1.165 54.891 56.048 0.014 0.000 1.134 182 H CB 1.657 31.507 29.762 0.146 0.000 1.842 182 H HN 0.259 nan 8.280 nan 0.000 0.533 183 K N -0.109 120.312 120.400 0.035 0.000 3.165 183 K HA 0.542 4.862 4.320 -0.000 0.000 0.206 183 K C 0.338 177.035 176.600 0.162 0.000 1.123 183 K CA 0.312 56.568 56.287 -0.052 0.000 0.978 183 K CB 0.151 32.608 32.500 -0.071 0.000 0.749 183 K HN 0.683 nan 8.250 nan 0.000 0.454 184 A N 0.690 123.785 122.820 0.458 0.000 2.172 184 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 184 A C 1.399 179.087 177.584 0.173 0.000 1.154 184 A CA 1.322 53.540 52.037 0.301 0.000 0.701 184 A CB -0.550 18.581 19.000 0.217 0.000 0.789 184 A HN 0.615 nan 8.150 nan 0.000 0.465 185 N N -0.214 118.576 118.700 0.149 0.000 2.494 185 N HA 0.055 4.795 4.740 -0.000 0.000 0.182 185 N C 0.450 175.994 175.510 0.056 0.000 1.076 185 N CA 0.508 53.610 53.050 0.086 0.000 0.908 185 N CB -0.090 38.434 38.487 0.061 0.000 0.967 185 N HN 0.514 nan 8.380 nan 0.000 0.449 189 L N 1.061 122.316 121.223 0.053 0.000 2.130 189 L HA 0.176 4.516 4.340 -0.000 0.000 0.200 189 L C 2.240 179.148 176.870 0.064 0.000 1.075 189 L CA 2.387 57.257 54.840 0.051 0.000 0.768 189 L CB -1.037 41.046 42.059 0.041 0.000 0.933 189 L HN 0.328 nan 8.230 nan 0.000 0.451 190 G N -0.607 108.232 108.800 0.065 0.000 2.575 190 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 190 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 190 G C 1.156 176.120 174.900 0.107 0.000 1.262 190 G CA 0.953 46.095 45.100 0.071 0.000 0.807 190 G HN 0.327 nan 8.290 nan 0.000 0.567 191 D N 0.389 120.862 120.400 0.120 0.000 2.219 191 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 191 D C 2.553 178.966 176.300 0.188 0.000 0.970 191 D CA 0.991 55.098 54.000 0.179 0.000 0.851 191 D CB -0.573 40.362 40.800 0.225 0.000 0.943 191 D HN 0.299 nan 8.370 nan 0.000 0.488 192 G N 1.031 109.904 108.800 0.123 0.000 2.480 192 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 192 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 192 G C 1.575 176.518 174.900 0.072 0.000 1.200 192 G CA 0.822 45.964 45.100 0.070 0.000 0.782 192 G HN 0.299 nan 8.290 nan 0.000 0.554 193 L N -0.315 120.962 121.223 0.090 0.000 2.021 193 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 193 L C 2.502 179.433 176.870 0.101 0.000 1.074 193 L CA 2.166 57.054 54.840 0.080 0.000 0.760 193 L CB -0.646 41.463 42.059 0.083 0.000 0.889 193 L HN 0.239 nan 8.230 nan 0.000 0.433 194 F N 0.498 120.455 119.950 0.012 0.000 2.069 194 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 194 F C 2.835 178.637 175.800 0.003 0.000 1.113 194 F CA 2.311 60.322 58.000 0.019 0.000 1.214 194 F CB -0.336 38.690 39.000 0.043 0.000 0.978 194 F HN 0.128 nan 8.300 nan 0.000 0.474 195 R N 0.424 121.025 120.500 0.168 0.000 2.096 195 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 195 R C 1.968 178.228 176.300 -0.066 0.000 1.127 195 R CA 1.855 57.940 56.100 -0.025 0.000 0.968 195 R CB -0.405 29.704 30.300 -0.317 0.000 0.861 195 R HN 0.326 nan 8.270 nan 0.000 0.440 196 N N 1.106 119.781 118.700 -0.042 0.000 2.047 196 N HA -0.140 4.600 4.740 -0.000 0.000 0.193 196 N C 1.999 177.489 175.510 -0.033 0.000 1.055 196 N CA 1.744 54.776 53.050 -0.029 0.000 0.847 196 N CB -0.464 38.017 38.487 -0.011 0.000 1.038 196 N HN 0.224 nan 8.380 nan 0.000 0.427 197 I N 1.736 122.278 120.570 -0.047 0.000 2.229 197 I HA -0.287 3.883 4.170 -0.000 0.000 0.250 197 I C 2.026 178.114 176.117 -0.048 0.000 1.096 197 I CA 1.046 62.315 61.300 -0.052 0.000 1.358 197 I CB -0.353 37.602 38.000 -0.074 0.000 1.047 197 I HN 0.120 nan 8.210 nan 0.000 0.422 198 I N 0.761 121.267 120.570 -0.106 0.000 2.141 198 I HA -0.229 3.941 4.170 -0.000 0.000 0.236 198 I C 2.949 179.146 176.117 0.132 0.000 1.071 198 I CA 2.315 63.609 61.300 -0.009 0.000 1.345 198 I CB -1.610 36.304 38.000 -0.143 0.000 1.066 198 I HN 0.387 nan 8.210 nan 0.000 0.406 199 T N -0.991 113.606 114.554 0.071 0.000 2.788 199 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 199 T C 1.722 176.446 174.700 0.040 0.000 1.044 199 T CA 1.586 63.738 62.100 0.086 0.000 1.139 199 T CB -0.557 68.342 68.868 0.052 0.000 0.867 199 T HN 0.465 nan 8.240 nan 0.000 0.454 200 E N 1.641 121.852 120.200 0.019 0.000 2.058 200 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 200 E C 2.045 178.640 176.600 -0.009 0.000 0.997 200 E CA 1.626 58.028 56.400 0.002 0.000 0.801 200 E CB -0.314 29.385 29.700 -0.001 0.000 0.746 200 E HN 0.866 nan 8.360 nan 0.000 0.450 201 I N -2.520 118.052 120.570 0.003 0.000 3.855 201 I HA 0.360 4.530 4.170 -0.000 0.000 0.327 201 I C 1.223 177.261 176.117 -0.132 0.000 1.359 201 I CA 0.412 61.707 61.300 -0.008 0.000 1.142 201 I CB 0.358 38.393 38.000 0.060 0.000 1.041 201 I HN 0.058 nan 8.210 nan 0.000 0.403 202 G N 0.371 109.023 108.800 -0.246 0.000 3.159 202 G HA2 0.146 4.106 3.960 -0.000 0.000 0.232 202 G HA3 0.146 4.106 3.960 -0.000 0.000 0.232 202 G C 1.185 175.935 174.900 -0.249 0.000 1.116 202 G CA 0.044 44.764 45.100 -0.634 0.000 0.767 202 G HN 0.452 nan 8.290 nan 0.000 0.547 203 Q N 0.133 119.861 119.800 -0.120 0.000 2.387 203 Q HA 0.091 4.431 4.340 -0.000 0.000 0.212 203 Q C 2.156 178.116 176.000 -0.068 0.000 0.925 203 Q CA 0.617 56.381 55.803 -0.066 0.000 0.901 203 Q CB 0.182 28.902 28.738 -0.030 0.000 1.020 203 Q HN 0.471 nan 8.270 nan 0.000 0.545 204 K N 0.446 120.803 120.400 -0.071 0.000 2.356 204 K HA 0.143 4.463 4.320 -0.000 0.000 0.195 204 K C 0.093 176.625 176.600 -0.113 0.000 1.037 204 K CA 0.441 56.684 56.287 -0.073 0.000 1.014 204 K CB 0.445 32.914 32.500 -0.052 0.000 0.815 204 K HN 0.097 nan 8.250 nan 0.000 0.507 205 E N 0.191 120.304 120.200 -0.145 0.000 2.359 205 E HA 0.258 4.608 4.350 -0.000 0.000 0.266 205 E C -1.067 175.368 176.600 -0.276 0.000 0.920 205 E CA -1.387 54.831 56.400 -0.304 0.000 0.788 205 E CB 0.734 30.202 29.700 -0.387 0.000 1.279 205 E HN 0.087 nan 8.360 nan 0.000 0.438 206 Y N -1.953 118.235 120.300 -0.185 0.000 3.078 206 Y HA -0.157 4.393 4.550 -0.000 0.000 0.202 206 Y C -1.993 173.794 175.900 -0.189 0.000 1.322 206 Y CA -0.033 57.943 58.100 -0.207 0.000 1.118 206 Y CB -1.795 36.432 38.460 -0.388 0.000 1.343 206 Y HN 0.533 nan 8.280 nan 0.000 0.499 207 P HA -0.052 nan 4.420 nan 0.000 0.229 207 P C 1.145 178.451 177.300 0.009 0.000 1.160 207 P CA 1.203 64.285 63.100 -0.030 0.000 0.777 207 P CB 0.337 32.011 31.700 -0.043 0.000 0.814 208 D N -0.608 119.809 120.400 0.028 0.000 2.312 208 D HA 0.012 4.652 4.640 -0.000 0.000 0.211 208 D C 0.902 177.248 176.300 0.076 0.000 0.964 208 D CA 0.708 54.736 54.000 0.046 0.000 0.877 208 D CB 0.048 40.875 40.800 0.044 0.000 0.924 208 D HN 0.239 nan 8.370 nan 0.000 0.515 209 I N 1.143 121.776 120.570 0.106 0.000 2.437 209 I HA 0.112 4.282 4.170 -0.000 0.000 0.298 209 I C -0.074 176.133 176.117 0.149 0.000 0.984 209 I CA -0.781 60.613 61.300 0.156 0.000 1.214 209 I CB 1.429 39.587 38.000 0.262 0.000 1.365 209 I HN -0.376 nan 8.210 nan 0.000 0.469 210 D N 5.489 125.982 120.400 0.154 0.000 2.352 210 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 210 D C -0.275 176.135 176.300 0.185 0.000 1.224 210 D CA 0.026 54.109 54.000 0.139 0.000 0.879 210 D CB 1.305 42.173 40.800 0.113 0.000 1.057 210 D HN 0.052 nan 8.370 nan 0.000 0.491 211 V N 1.926 121.952 119.914 0.187 0.000 2.539 211 V HA 0.639 4.759 4.120 -0.000 0.000 0.292 211 V C 0.537 176.727 176.094 0.161 0.000 1.045 211 V CA -0.509 61.928 62.300 0.229 0.000 0.945 211 V CB 1.483 33.461 31.823 0.258 0.000 0.993 211 V HN 0.665 nan 8.190 nan 0.000 0.464 212 S N 2.177 117.974 115.700 0.161 0.000 2.615 212 S HA 0.754 5.224 4.470 -0.000 0.000 0.269 212 S C -0.859 173.835 174.600 0.157 0.000 1.161 212 S CA -0.887 57.399 58.200 0.143 0.000 0.817 212 S CB 1.866 65.151 63.200 0.143 0.000 1.131 212 S HN 0.638 nan 8.310 nan 0.000 0.467 213 S N 0.324 116.126 115.700 0.169 0.000 2.648 213 S HA 0.865 5.335 4.470 -0.000 0.000 0.305 213 S C -0.901 173.847 174.600 0.246 0.000 1.094 213 S CA -0.788 57.557 58.200 0.241 0.000 0.983 213 S CB 1.384 64.730 63.200 0.244 0.000 1.101 213 S HN 0.881 nan 8.310 nan 0.000 0.514 214 I N 1.103 121.820 120.570 0.245 0.000 2.743 214 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 214 I C -1.664 174.328 176.117 -0.209 0.000 1.343 214 I CA -0.955 60.390 61.300 0.074 0.000 1.038 214 I CB 1.136 39.196 38.000 0.101 0.000 1.311 214 I HN 0.628 nan 8.210 nan 0.000 0.426 215 I N 7.549 127.939 120.570 -0.301 0.000 2.496 215 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 215 I C 1.393 177.290 176.117 -0.367 0.000 1.080 215 I CA -0.019 60.983 61.300 -0.497 0.000 1.404 215 I CB 1.469 39.280 38.000 -0.314 0.000 1.403 215 I HN 0.545 nan 8.210 nan 0.000 0.539 216 V N 6.425 126.046 119.914 -0.489 0.000 2.317 216 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 216 V C 2.150 178.059 176.094 -0.309 0.000 1.065 216 V CA 2.841 64.851 62.300 -0.483 0.000 1.049 216 V CB -0.521 30.753 31.823 -0.915 0.000 0.651 216 V HN 1.032 nan 8.190 nan 0.000 0.450 217 D N -0.597 119.650 120.400 -0.255 0.000 2.097 217 D HA -0.258 4.382 4.640 -0.000 0.000 0.197 217 D C 2.069 178.305 176.300 -0.106 0.000 0.984 217 D CA 1.971 55.877 54.000 -0.157 0.000 0.826 217 D CB -1.244 39.481 40.800 -0.125 0.000 0.973 217 D HN 0.646 nan 8.370 nan 0.000 0.460 218 N N 0.951 119.593 118.700 -0.098 0.000 2.223 218 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 218 N C 1.901 177.410 175.510 -0.003 0.000 1.016 218 N CA 1.278 54.303 53.050 -0.042 0.000 0.863 218 N CB -0.030 38.438 38.487 -0.033 0.000 0.983 218 N HN 0.235 nan 8.380 nan 0.000 0.429 219 A N 0.690 123.480 122.820 -0.050 0.000 1.902 219 A HA -0.012 4.307 4.320 -0.000 0.000 0.217 219 A C 1.667 179.221 177.584 -0.051 0.000 1.181 219 A CA 0.830 52.840 52.037 -0.045 0.000 0.623 219 A CB -0.565 18.312 19.000 -0.205 0.000 0.818 219 A HN 0.346 nan 8.150 nan 0.000 0.443 223 A N 0.251 123.239 122.820 0.280 0.000 1.948 223 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 223 A C 1.859 179.475 177.584 0.053 0.000 1.177 223 A CA 2.082 54.235 52.037 0.194 0.000 0.636 223 A CB -0.583 18.422 19.000 0.009 0.000 0.815 223 A HN 0.200 nan 8.150 nan 0.000 0.449 224 V N -1.260 118.666 119.914 0.021 0.000 2.649 224 V HA -0.013 4.107 4.120 -0.000 0.000 0.248 224 V C 2.762 178.855 176.094 -0.002 0.000 1.054 224 V CA 1.690 63.984 62.300 -0.009 0.000 1.073 224 V CB -0.210 31.604 31.823 -0.016 0.000 0.699 224 V HN 0.620 nan 8.190 nan 0.000 0.463 225 A N -0.885 121.942 122.820 0.011 0.000 1.973 225 A HA 0.158 4.478 4.320 -0.000 0.000 0.210 225 A C 1.292 178.879 177.584 0.005 0.000 1.200 225 A CA 0.518 52.559 52.037 0.006 0.000 0.707 225 A CB 0.197 19.201 19.000 0.007 0.000 0.862 225 A HN 0.431 nan 8.150 nan 0.000 0.461 226 K N -0.487 119.912 120.400 -0.001 0.000 3.157 226 K HA 0.243 4.563 4.320 -0.000 0.000 0.173 226 K C -2.595 173.964 176.600 -0.068 0.000 1.127 226 K CA -1.160 55.115 56.287 -0.019 0.000 0.849 226 K CB 1.739 34.217 32.500 -0.037 0.000 1.038 226 K HN 0.084 nan 8.250 nan 0.000 0.603 227 P HA -0.051 nan 4.420 nan 0.000 0.229 227 P C 0.498 177.738 177.300 -0.101 0.000 1.160 227 P CA 0.846 63.918 63.100 -0.046 0.000 0.777 227 P CB 0.179 31.804 31.700 -0.124 0.000 0.814 228 H N -0.065 118.990 119.070 -0.025 0.000 2.521 228 H HA -0.074 4.482 4.556 -0.000 0.000 0.286 228 H C 2.114 177.397 175.328 -0.076 0.000 1.034 228 H CA 0.940 56.978 56.048 -0.017 0.000 1.278 228 H CB -0.288 29.467 29.762 -0.012 0.000 1.386 228 H HN 0.314 nan 8.280 nan 0.000 0.567 229 Q N 0.372 120.086 119.800 -0.144 0.000 2.436 229 Q HA -0.051 4.289 4.340 -0.000 0.000 0.209 229 Q C -0.400 175.407 176.000 -0.322 0.000 0.965 229 Q CA 0.505 56.132 55.803 -0.293 0.000 0.910 229 Q CB 0.141 28.587 28.738 -0.486 0.000 0.980 229 Q HN 0.352 nan 8.270 nan 0.000 0.491 230 F N 0.383 120.365 119.950 0.054 0.000 2.425 230 F HA 0.287 4.814 4.527 -0.000 0.000 0.331 230 F C 0.830 176.670 175.800 0.068 0.000 1.085 230 F CA -0.999 57.030 58.000 0.049 0.000 1.028 230 F CB 1.589 40.604 39.000 0.024 0.000 1.177 230 F HN -0.070 nan 8.300 nan 0.000 0.487 231 D N 0.559 121.133 120.400 0.289 0.000 3.203 231 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 231 D C -0.698 175.708 176.300 0.177 0.000 1.522 231 D CA 0.795 54.915 54.000 0.200 0.000 1.248 231 D CB 0.692 41.592 40.800 0.166 0.000 1.126 231 D HN 0.129 nan 8.370 nan 0.000 0.326 232 V N 2.393 122.395 119.914 0.147 0.000 2.604 232 V HA 0.452 4.572 4.120 -0.000 0.000 0.305 232 V C -0.375 175.746 176.094 0.044 0.000 1.043 232 V CA -0.709 61.646 62.300 0.092 0.000 0.888 232 V CB 2.129 33.996 31.823 0.075 0.000 0.995 232 V HN 0.166 nan 8.190 nan 0.000 0.429 233 L N 5.089 126.314 121.223 0.003 0.000 2.333 233 L HA 0.667 5.007 4.340 -0.000 0.000 0.280 233 L C -0.811 176.049 176.870 -0.017 0.000 1.004 233 L CA -0.842 53.977 54.840 -0.035 0.000 0.820 233 L CB 2.000 43.988 42.059 -0.117 0.000 1.247 233 L HN 0.357 nan 8.230 nan 0.000 0.416 234 V N 1.278 121.202 119.914 0.016 0.000 2.398 234 V HA 0.701 4.821 4.120 -0.000 0.000 0.286 234 V C 0.268 176.501 176.094 0.232 0.000 1.026 234 V CA -0.424 61.923 62.300 0.079 0.000 0.868 234 V CB 1.452 33.288 31.823 0.022 0.000 0.982 234 V HN 0.928 nan 8.190 nan 0.000 0.443 235 T N 2.967 117.640 114.554 0.198 0.000 2.883 235 T HA 0.708 5.058 4.350 -0.000 0.000 0.301 235 T C -3.170 171.455 174.700 -0.125 0.000 1.158 235 T CA -2.217 59.921 62.100 0.064 0.000 1.007 235 T CB 2.689 71.559 68.868 0.003 0.000 1.186 235 T HN 0.385 nan 8.240 nan 0.000 0.499 236 P HA 0.269 nan 4.420 nan 0.000 0.274 236 P C 0.400 177.397 177.300 -0.505 0.000 1.256 236 P CA -0.392 62.367 63.100 -0.569 0.000 0.795 236 P CB 0.287 31.477 31.700 -0.850 0.000 1.038 240 G N -0.119 108.646 108.800 -0.059 0.000 2.430 240 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 240 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 240 G C 1.549 176.418 174.900 -0.052 0.000 1.146 240 G CA 1.701 46.757 45.100 -0.073 0.000 0.793 240 G HN 0.312 nan 8.290 nan 0.000 0.537 241 T N 1.297 115.812 114.554 -0.066 0.000 2.788 241 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 241 T C 2.340 177.043 174.700 0.006 0.000 1.044 241 T CA 0.750 62.843 62.100 -0.012 0.000 1.139 241 T CB -0.094 68.792 68.868 0.031 0.000 0.867 241 T HN 0.222 nan 8.240 nan 0.000 0.454 242 I N 0.440 121.014 120.570 0.008 0.000 2.193 242 I HA -0.060 4.110 4.170 -0.000 0.000 0.240 242 I C 2.253 178.339 176.117 -0.052 0.000 1.084 242 I CA 1.119 62.417 61.300 -0.003 0.000 1.365 242 I CB -0.331 37.677 38.000 0.015 0.000 1.064 242 I HN 0.181 nan 8.210 nan 0.000 0.410 243 L N 0.556 121.735 121.223 -0.073 0.000 2.141 243 L HA -0.109 4.230 4.340 -0.000 0.000 0.209 243 L C 2.691 179.435 176.870 -0.209 0.000 1.094 243 L CA 1.352 56.104 54.840 -0.148 0.000 0.763 243 L CB -1.163 40.801 42.059 -0.158 0.000 0.908 243 L HN 0.327 nan 8.230 nan 0.000 0.437 244 G N 0.358 109.099 108.800 -0.098 0.000 2.491 244 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 244 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 244 G C 1.382 176.201 174.900 -0.135 0.000 1.180 244 G CA 0.937 46.027 45.100 -0.016 0.000 0.774 244 G HN 0.325 nan 8.290 nan 0.000 0.562 245 N N 0.541 119.216 118.700 -0.042 0.000 2.244 245 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 245 N C 2.277 177.726 175.510 -0.101 0.000 1.016 245 N CA 0.618 53.668 53.050 -0.000 0.000 0.866 245 N CB -0.178 38.354 38.487 0.075 0.000 0.980 245 N HN 0.373 nan 8.380 nan 0.000 0.430 246 I N 0.654 121.126 120.570 -0.163 0.000 2.163 246 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 246 I C 2.421 178.361 176.117 -0.295 0.000 1.085 246 I CA 1.423 62.613 61.300 -0.183 0.000 1.347 246 I CB -0.669 37.230 38.000 -0.169 0.000 1.044 246 I HN 0.148 nan 8.210 nan 0.000 0.408 247 G N 0.321 108.764 108.800 -0.594 0.000 2.422 247 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 247 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 247 G C 1.868 176.412 174.900 -0.592 0.000 1.146 247 G CA 0.816 45.340 45.100 -0.960 0.000 0.769 247 G HN 0.500 nan 8.290 nan 0.000 0.547 248 A N 1.302 123.910 122.820 -0.354 0.000 1.883 248 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 248 A C 2.842 180.459 177.584 0.056 0.000 1.186 248 A CA 2.510 54.642 52.037 0.158 0.000 0.624 248 A CB -0.911 18.229 19.000 0.232 0.000 0.822 248 A HN 0.813 nan 8.150 nan 0.000 0.444 249 A N -0.325 122.480 122.820 -0.024 0.000 1.877 249 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 249 A C 2.143 179.714 177.584 -0.021 0.000 1.186 249 A CA 1.479 53.502 52.037 -0.023 0.000 0.620 249 A CB -0.730 18.247 19.000 -0.040 0.000 0.822 249 A HN 0.479 nan 8.150 nan 0.000 0.443 250 L N -0.424 120.768 121.223 -0.052 0.000 2.137 250 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 250 L C 2.312 179.184 176.870 0.003 0.000 1.085 250 L CA 1.830 56.646 54.840 -0.040 0.000 0.760 250 L CB -0.503 41.508 42.059 -0.079 0.000 0.893 250 L HN 0.749 nan 8.230 nan 0.000 0.434 251 I N -5.431 115.163 120.570 0.041 0.000 3.968 251 I HA 0.399 4.568 4.170 -0.000 0.000 0.328 251 I C 1.338 177.486 176.117 0.052 0.000 1.290 251 I CA 0.642 61.984 61.300 0.071 0.000 1.163 251 I CB 0.645 38.728 38.000 0.138 0.000 1.024 251 I HN 0.114 nan 8.210 nan 0.000 0.413 252 G N 0.628 109.449 108.800 0.034 0.000 3.288 252 G HA2 0.245 4.205 3.960 -0.000 0.000 0.195 252 G HA3 0.245 4.205 3.960 -0.000 0.000 0.195 252 G C 0.420 175.322 174.900 0.003 0.000 1.093 252 G CA -0.156 44.952 45.100 0.013 0.000 0.852 252 G HN 1.171 nan 8.290 nan 0.000 0.453 253 G N -0.749 108.065 108.800 0.023 0.000 2.356 253 G HA2 0.502 4.462 3.960 -0.000 0.000 0.300 253 G HA3 0.502 4.462 3.960 -0.000 0.000 0.300 253 G C -2.546 172.381 174.900 0.044 0.000 1.331 253 G CA 0.356 45.463 45.100 0.012 0.000 0.905 253 G HN 0.218 nan 8.290 nan 0.000 0.587 254 P HA 0.096 nan 4.420 nan 0.000 0.228 254 P C 1.603 178.934 177.300 0.052 0.000 1.151 254 P CA 1.533 64.690 63.100 0.096 0.000 0.770 254 P CB 0.158 31.919 31.700 0.102 0.000 0.786 255 G N -1.109 107.694 108.800 0.005 0.000 3.042 255 G HA2 0.027 3.987 3.960 -0.000 0.000 0.212 255 G HA3 0.027 3.987 3.960 -0.000 0.000 0.212 255 G C 0.920 175.802 174.900 -0.030 0.000 1.166 255 G CA 0.040 45.124 45.100 -0.026 0.000 0.767 255 G HN 0.255 nan 8.290 nan 0.000 0.546 256 L N 0.513 121.732 121.223 -0.007 0.000 2.766 256 L HA 0.306 4.646 4.340 -0.000 0.000 0.242 256 L C -0.252 176.617 176.870 -0.002 0.000 1.136 256 L CA -0.089 54.745 54.840 -0.010 0.000 0.933 256 L CB 1.018 43.076 42.059 -0.002 0.000 1.241 256 L HN -0.141 nan 8.230 nan 0.000 0.522 257 V N 1.160 121.070 119.914 -0.008 0.000 2.328 257 V HA 0.557 4.677 4.120 -0.000 0.000 0.278 257 V C 0.590 176.626 176.094 -0.096 0.000 1.021 257 V CA -0.675 61.577 62.300 -0.080 0.000 0.838 257 V CB 1.223 32.989 31.823 -0.094 0.000 0.999 257 V HN 0.217 nan 8.190 nan 0.000 0.447 258 A N 4.019 126.780 122.820 -0.098 0.000 2.340 258 A HA 0.866 5.186 4.320 -0.000 0.000 0.268 258 A C 0.525 178.055 177.584 -0.090 0.000 1.100 258 A CA 0.295 52.304 52.037 -0.048 0.000 0.803 258 A CB 0.827 19.833 19.000 0.011 0.000 1.043 258 A HN 1.134 nan 8.150 nan 0.000 0.488 259 G N -1.074 107.705 108.800 -0.035 0.000 2.690 259 G HA2 0.810 4.769 3.960 -0.000 0.000 0.293 259 G HA3 0.810 4.769 3.960 -0.000 0.000 0.293 259 G C -0.963 173.921 174.900 -0.027 0.000 1.399 259 G CA 0.082 45.142 45.100 -0.065 0.000 0.890 259 G HN 1.825 nan 8.290 nan 0.000 0.485 260 A N 0.705 123.441 122.820 -0.140 0.000 2.574 260 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 260 A C -1.503 175.719 177.584 -0.603 0.000 1.062 260 A CA -0.849 50.918 52.037 -0.451 0.000 0.686 260 A CB 1.877 20.626 19.000 -0.419 0.000 1.285 260 A HN 0.537 nan 8.150 nan 0.000 0.403 261 N N 0.176 118.326 118.700 -0.916 0.000 2.314 261 N HA 0.763 5.503 4.740 -0.000 0.000 0.294 261 N C -1.704 173.206 175.510 -1.000 0.000 1.029 261 N CA -0.055 52.559 53.050 -0.727 0.000 0.845 261 N CB 1.144 39.361 38.487 -0.452 0.000 1.321 261 N HN 0.464 nan 8.380 nan 0.000 0.481 262 F N -0.044 119.621 119.950 -0.475 0.000 2.529 262 F HA 0.681 5.208 4.527 -0.000 0.000 0.320 262 F C 1.071 176.525 175.800 -0.577 0.000 1.118 262 F CA -0.686 57.056 58.000 -0.430 0.000 0.915 262 F CB 2.099 40.942 39.000 -0.262 0.000 1.161 262 F HN 0.424 nan 8.300 nan 0.000 0.445 263 G N 1.571 110.292 108.800 -0.133 0.000 3.016 263 G HA2 0.359 4.318 3.960 -0.000 0.000 0.270 263 G HA3 0.359 4.318 3.960 -0.000 0.000 0.270 263 G C 0.379 175.321 174.900 0.071 0.000 1.352 263 G CA -0.779 44.268 45.100 -0.088 0.000 1.060 263 G HN 0.673 nan 8.290 nan 0.000 0.538 264 R N -1.088 119.504 120.500 0.154 0.000 2.073 264 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 264 R C 1.024 177.313 176.300 -0.018 0.000 1.120 264 R CA 2.059 58.229 56.100 0.117 0.000 0.967 264 R CB -0.086 30.281 30.300 0.111 0.000 0.862 264 R HN 0.454 nan 8.270 nan 0.000 0.436 265 D N -1.211 119.043 120.400 -0.242 0.000 2.379 265 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 265 D C -0.053 176.008 176.300 -0.397 0.000 1.006 265 D CA 0.647 54.381 54.000 -0.443 0.000 0.893 265 D CB 0.273 40.561 40.800 -0.853 0.000 1.019 265 D HN 0.195 nan 8.370 nan 0.000 0.503 266 Y N 0.154 120.502 120.300 0.080 0.000 2.602 266 Y HA 0.661 5.211 4.550 -0.000 0.000 0.330 266 Y C 0.002 175.894 175.900 -0.012 0.000 1.114 266 Y CA -1.506 56.619 58.100 0.042 0.000 1.182 266 Y CB 1.727 40.190 38.460 0.005 0.000 1.305 266 Y HN -0.237 nan 8.280 nan 0.000 0.502 267 A N 0.762 123.627 122.820 0.075 0.000 2.437 267 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 267 A C -1.997 175.372 177.584 -0.360 0.000 1.038 267 A CA -0.588 51.257 52.037 -0.321 0.000 0.708 267 A CB 1.070 19.806 19.000 -0.440 0.000 1.251 267 A HN 0.459 nan 8.150 nan 0.000 0.409 268 V N 2.616 122.179 119.914 -0.586 0.000 2.487 268 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 268 V C -1.114 174.610 176.094 -0.616 0.000 1.028 268 V CA -0.317 61.751 62.300 -0.388 0.000 0.860 268 V CB 1.273 32.958 31.823 -0.231 0.000 0.991 268 V HN 0.727 nan 8.190 nan 0.000 0.427 269 F N 3.943 123.763 119.950 -0.217 0.000 2.420 269 F HA 0.665 5.192 4.527 -0.000 0.000 0.342 269 F C 0.548 176.246 175.800 -0.170 0.000 1.113 269 F CA -0.278 57.602 58.000 -0.200 0.000 1.059 269 F CB 1.404 40.326 39.000 -0.130 0.000 1.128 269 F HN 0.655 nan 8.300 nan 0.000 0.475 270 E N 3.266 123.447 120.200 -0.032 0.000 2.449 270 E HA 0.568 4.918 4.350 -0.000 0.000 0.278 270 E C -3.218 173.346 176.600 -0.061 0.000 0.992 270 E CA -2.814 53.539 56.400 -0.078 0.000 0.807 270 E CB 2.076 31.695 29.700 -0.135 0.000 1.350 270 E HN 0.106 nan 8.360 nan 0.000 0.462 271 P HA 0.084 nan 4.420 nan 0.000 0.268 271 P C 0.477 177.738 177.300 -0.066 0.000 1.205 271 P CA 0.309 63.377 63.100 -0.053 0.000 0.771 271 P CB 0.710 32.386 31.700 -0.041 0.000 0.858 272 G N 0.827 109.577 108.800 -0.084 0.000 2.744 272 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.211 272 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.211 272 G C 1.409 176.279 174.900 -0.050 0.000 1.143 272 G CA 0.426 45.447 45.100 -0.132 0.000 0.788 272 G HN 0.512 nan 8.290 nan 0.000 0.534 273 S N -0.489 115.223 115.700 0.020 0.000 2.499 273 S HA 0.173 4.643 4.470 -0.000 0.000 0.225 273 S C 1.191 175.797 174.600 0.011 0.000 1.050 273 S CA -0.033 58.241 58.200 0.125 0.000 0.928 273 S CB 0.015 63.352 63.200 0.228 0.000 0.803 273 S HN 0.257 nan 8.310 nan 0.000 0.506 274 R N 1.598 122.073 120.500 -0.042 0.000 3.157 274 R HA -0.083 4.257 4.340 -0.000 0.000 0.259 274 R C -1.410 174.696 176.300 -0.323 0.000 1.018 274 R CA 0.462 56.476 56.100 -0.143 0.000 0.678 274 R CB -2.246 27.968 30.300 -0.144 0.000 1.225 274 R HN 0.493 nan 8.270 nan 0.000 0.408 275 H N -1.217 117.863 119.070 0.017 0.000 2.717 275 H HA 0.293 4.849 4.556 0.000 0.000 0.366 275 H C 0.942 176.281 175.328 0.018 0.000 1.132 275 H CA -0.325 55.737 56.048 0.024 0.000 1.180 275 H CB 1.842 31.616 29.762 0.021 0.000 1.678 275 H HN -0.026 nan 8.280 nan 0.000 0.537 276 V N 1.044 121.054 119.914 0.160 0.000 2.649 276 V HA 0.040 4.160 4.120 -0.000 0.000 0.248 276 V C 1.645 177.785 176.094 0.077 0.000 1.054 276 V CA 1.067 63.432 62.300 0.109 0.000 1.073 276 V CB -0.483 31.435 31.823 0.159 0.000 0.699 276 V HN 1.127 nan 8.190 nan 0.000 0.463 277 G N 0.552 109.402 108.800 0.083 0.000 2.249 277 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.273 277 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.273 277 G C 0.726 175.637 174.900 0.019 0.000 1.036 277 G CA 0.712 45.833 45.100 0.036 0.000 0.824 277 G HN 0.404 nan 8.290 nan 0.000 0.504 278 L N 0.303 121.544 121.223 0.030 0.000 2.064 278 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 278 L C 3.012 179.871 176.870 -0.018 0.000 1.077 278 L CA 2.556 57.392 54.840 -0.008 0.000 0.766 278 L CB -0.402 41.633 42.059 -0.040 0.000 0.890 278 L HN 0.683 nan 8.230 nan 0.000 0.435 279 D N 0.772 121.166 120.400 -0.011 0.000 2.178 279 D HA -0.222 4.418 4.640 -0.000 0.000 0.201 279 D C 1.439 177.729 176.300 -0.017 0.000 0.980 279 D CA 1.464 55.455 54.000 -0.015 0.000 0.842 279 D CB -0.349 40.444 40.800 -0.012 0.000 0.948 279 D HN 0.640 nan 8.370 nan 0.000 0.472 280 I N -2.617 117.944 120.570 -0.016 0.000 3.736 280 I HA 0.298 4.468 4.170 -0.000 0.000 0.338 280 I C 0.207 176.313 176.117 -0.017 0.000 1.558 280 I CA -0.976 60.314 61.300 -0.018 0.000 1.147 280 I CB -0.069 37.919 38.000 -0.021 0.000 1.275 280 I HN -0.284 nan 8.210 nan 0.000 0.454 281 K N 2.121 122.511 120.400 -0.017 0.000 2.379 281 K HA 0.336 4.656 4.320 -0.000 0.000 0.284 281 K C 1.221 177.812 176.600 -0.017 0.000 1.044 281 K CA 1.019 57.296 56.287 -0.018 0.000 0.974 281 K CB 0.491 32.980 32.500 -0.019 0.000 0.962 281 K HN 0.586 nan 8.250 nan 0.000 0.474 282 G N 3.247 112.037 108.800 -0.016 0.000 2.179 282 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 282 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 282 G C 0.591 175.485 174.900 -0.011 0.000 0.977 282 G CA 0.545 45.636 45.100 -0.014 0.000 0.641 282 G HN 0.748 nan 8.290 nan 0.000 0.533 283 Q N -0.430 119.363 119.800 -0.012 0.000 2.425 283 Q HA 0.134 4.473 4.340 -0.000 0.000 0.204 283 Q C 1.467 177.463 176.000 -0.007 0.000 0.933 283 Q CA 0.312 56.109 55.803 -0.010 0.000 0.939 283 Q CB 0.160 28.890 28.738 -0.012 0.000 1.044 283 Q HN 0.479 nan 8.270 nan 0.000 0.513 284 N N 0.324 119.020 118.700 -0.007 0.000 2.725 284 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 284 N C 0.328 175.837 175.510 -0.001 0.000 1.103 284 N CA 0.893 53.943 53.050 -0.001 0.000 0.707 284 N CB -1.141 37.349 38.487 0.006 0.000 1.043 284 N HN 0.328 nan 8.380 nan 0.000 0.553 285 V N -3.165 116.742 119.914 -0.011 0.000 3.565 285 V HA 0.605 4.725 4.120 -0.000 0.000 0.260 285 V C 1.211 177.284 176.094 -0.034 0.000 1.231 285 V CA 0.736 63.025 62.300 -0.018 0.000 1.100 285 V CB 0.101 31.911 31.823 -0.021 0.000 0.807 285 V HN 0.474 nan 8.190 nan 0.000 0.454 286 A N 2.190 124.990 122.820 -0.033 0.000 2.448 286 A HA 0.356 4.675 4.320 -0.000 0.000 0.239 286 A C 0.286 177.828 177.584 -0.071 0.000 1.080 286 A CA 0.418 52.427 52.037 -0.047 0.000 0.779 286 A CB -0.177 18.802 19.000 -0.036 0.000 1.026 286 A HN 0.621 nan 8.150 nan 0.000 0.499 287 N N 0.545 119.187 118.700 -0.097 0.000 2.424 287 N HA 0.462 5.202 4.740 -0.000 0.000 0.271 287 N C -2.449 173.005 175.510 -0.093 0.000 0.985 287 N CA -2.260 50.693 53.050 -0.162 0.000 0.921 287 N CB 1.663 40.025 38.487 -0.209 0.000 1.149 287 N HN 0.183 nan 8.380 nan 0.000 0.492 288 P HA 0.191 nan 4.420 nan 0.000 0.267 288 P C 0.756 178.097 177.300 0.068 0.000 1.289 288 P CA 0.105 63.225 63.100 0.033 0.000 0.866 288 P CB 0.423 32.183 31.700 0.100 0.000 1.309 289 T N 0.035 114.622 114.554 0.054 0.000 2.624 289 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 289 T C 1.296 176.019 174.700 0.038 0.000 1.041 289 T CA 1.599 63.751 62.100 0.086 0.000 1.159 289 T CB -0.870 67.999 68.868 0.001 0.000 0.863 289 T HN 0.221 nan 8.240 nan 0.000 0.434 293 L N 1.741 123.005 121.223 0.069 0.000 2.046 293 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 293 L C 2.596 179.510 176.870 0.075 0.000 1.077 293 L CA 2.479 57.372 54.840 0.090 0.000 0.747 293 L CB -0.506 41.606 42.059 0.089 0.000 0.896 293 L HN 0.456 nan 8.230 nan 0.000 0.432 294 S N -1.511 114.220 115.700 0.052 0.000 2.453 294 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 294 S C 2.095 176.708 174.600 0.022 0.000 1.005 294 S CA 0.990 59.235 58.200 0.074 0.000 0.949 294 S CB -0.261 62.986 63.200 0.077 0.000 0.774 294 S HN 0.468 nan 8.310 nan 0.000 0.510 295 S N 2.557 118.258 115.700 0.001 0.000 2.382 295 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 295 S C 2.166 176.796 174.600 0.051 0.000 1.027 295 S CA 1.975 60.166 58.200 -0.015 0.000 0.991 295 S CB -1.304 61.864 63.200 -0.053 0.000 0.823 295 S HN 0.806 nan 8.310 nan 0.000 0.469 296 T N 0.512 115.118 114.554 0.087 0.000 2.821 296 T HA 0.128 4.478 4.350 -0.000 0.000 0.267 296 T C 1.208 175.929 174.700 0.035 0.000 1.046 296 T CA 0.431 62.593 62.100 0.103 0.000 1.139 296 T CB -0.795 68.145 68.868 0.121 0.000 0.871 296 T HN 0.383 nan 8.240 nan 0.000 0.454 300 N N 0.580 119.333 118.700 0.088 0.000 2.096 300 N HA -0.260 4.479 4.740 -0.000 0.000 0.195 300 N C 1.474 177.083 175.510 0.166 0.000 1.017 300 N CA 2.490 55.617 53.050 0.128 0.000 0.870 300 N CB -0.255 38.329 38.487 0.162 0.000 1.024 300 N HN 0.442 nan 8.380 nan 0.000 0.434 301 H N 1.149 120.287 119.070 0.113 0.000 2.253 301 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 301 H C 1.184 176.584 175.328 0.121 0.000 1.064 301 H CA 1.520 57.687 56.048 0.198 0.000 1.264 301 H CB -0.333 29.651 29.762 0.371 0.000 1.371 301 H HN 0.075 nan 8.280 nan 0.000 0.493 302 L N -0.597 120.707 121.223 0.136 0.000 2.798 302 L HA 0.329 4.669 4.340 -0.000 0.000 0.254 302 L C 1.704 178.590 176.870 0.027 0.000 1.176 302 L CA 0.781 55.627 54.840 0.011 0.000 0.991 302 L CB -1.019 41.051 42.059 0.019 0.000 1.225 302 L HN 0.575 nan 8.230 nan 0.000 0.420 303 G N -1.282 107.539 108.800 0.036 0.000 2.234 303 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.260 303 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.260 303 G C 0.843 175.798 174.900 0.091 0.000 0.987 303 G CA 0.632 45.766 45.100 0.056 0.000 0.625 303 G HN 0.422 nan 8.290 nan 0.000 0.532 304 L N 0.415 121.702 121.223 0.107 0.000 1.886 304 L HA -0.103 4.237 4.340 -0.000 0.000 0.226 304 L C 2.342 179.275 176.870 0.106 0.000 1.091 304 L CA 2.868 57.786 54.840 0.131 0.000 0.799 304 L CB -0.741 41.394 42.059 0.128 0.000 0.889 304 L HN 0.905 nan 8.230 nan 0.000 0.429 305 N N -1.562 117.205 118.700 0.113 0.000 2.946 305 N HA -0.299 4.441 4.740 -0.000 0.000 0.228 305 N C 0.675 176.204 175.510 0.031 0.000 0.873 305 N CA 1.805 54.901 53.050 0.076 0.000 1.029 305 N CB -1.418 37.109 38.487 0.067 0.000 1.047 305 N HN 0.595 nan 8.380 nan 0.000 0.612 306 E N -0.465 119.724 120.200 -0.018 0.000 2.028 306 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 306 E C 1.502 178.024 176.600 -0.130 0.000 0.988 306 E CA 1.877 58.203 56.400 -0.123 0.000 0.799 306 E CB -0.533 29.015 29.700 -0.254 0.000 0.755 306 E HN 0.629 nan 8.360 nan 0.000 0.447 307 Y N 1.062 121.307 120.300 -0.091 0.000 2.128 307 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 307 Y C 2.481 178.347 175.900 -0.057 0.000 1.154 307 Y CA 1.119 59.156 58.100 -0.105 0.000 1.149 307 Y CB -0.582 37.767 38.460 -0.185 0.000 0.976 307 Y HN 0.088 nan 8.280 nan 0.000 0.505 308 A N -0.349 122.554 122.820 0.138 0.000 1.845 308 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 308 A C 2.285 179.913 177.584 0.073 0.000 1.195 308 A CA 2.388 54.487 52.037 0.104 0.000 0.616 308 A CB -1.405 17.651 19.000 0.093 0.000 0.832 308 A HN 0.410 nan 8.150 nan 0.000 0.443 309 T N -0.778 113.801 114.554 0.042 0.000 2.685 309 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 309 T C 2.009 176.716 174.700 0.011 0.000 1.034 309 T CA 1.816 63.925 62.100 0.015 0.000 1.149 309 T CB -0.253 68.611 68.868 -0.006 0.000 0.860 309 T HN 0.508 nan 8.240 nan 0.000 0.449 310 R N 0.567 121.072 120.500 0.009 0.000 2.107 310 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 310 R C 2.566 178.891 176.300 0.041 0.000 1.138 310 R CA 1.797 57.901 56.100 0.006 0.000 0.900 310 R CB -0.542 29.750 30.300 -0.015 0.000 0.814 310 R HN 0.535 nan 8.270 nan 0.000 0.437 311 I N 0.318 120.933 120.570 0.074 0.000 3.010 311 I HA -0.151 4.019 4.170 -0.000 0.000 0.271 311 I C 1.858 178.039 176.117 0.106 0.000 1.293 311 I CA 1.785 63.140 61.300 0.091 0.000 1.452 311 I CB -0.169 37.910 38.000 0.133 0.000 1.082 311 I HN 0.272 nan 8.210 nan 0.000 0.484 312 S N 1.418 117.184 115.700 0.110 0.000 2.371 312 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 312 S C 1.987 176.695 174.600 0.180 0.000 1.036 312 S CA 0.537 58.835 58.200 0.163 0.000 0.965 312 S CB -0.366 62.905 63.200 0.119 0.000 0.845 312 S HN 0.524 nan 8.310 nan 0.000 0.475 313 K N 1.543 121.989 120.400 0.077 0.000 2.113 313 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 313 K C 2.499 179.154 176.600 0.092 0.000 1.047 313 K CA 1.233 57.559 56.287 0.065 0.000 0.928 313 K CB -0.647 31.864 32.500 0.018 0.000 0.716 313 K HN 0.529 nan 8.250 nan 0.000 0.446 314 A N 1.171 124.029 122.820 0.062 0.000 1.849 314 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 314 A C 2.342 179.934 177.584 0.013 0.000 1.202 314 A CA 2.154 54.203 52.037 0.021 0.000 0.629 314 A CB -1.087 17.912 19.000 -0.001 0.000 0.834 314 A HN 0.235 nan 8.150 nan 0.000 0.447 315 V N -0.784 119.152 119.914 0.037 0.000 2.407 315 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 315 V C 2.188 178.332 176.094 0.082 0.000 1.055 315 V CA 2.942 65.254 62.300 0.021 0.000 1.049 315 V CB -1.083 30.782 31.823 0.070 0.000 0.662 315 V HN 0.698 nan 8.190 nan 0.000 0.455 316 H N 0.419 119.527 119.070 0.064 0.000 2.319 316 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 316 H C 2.352 177.719 175.328 0.065 0.000 1.092 316 H CA 2.502 58.594 56.048 0.072 0.000 1.302 316 H CB -0.043 29.754 29.762 0.057 0.000 1.373 316 H HN 0.661 nan 8.280 nan 0.000 0.497 317 E N -0.449 119.846 120.200 0.158 0.000 2.072 317 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 317 E C 1.901 178.544 176.600 0.070 0.000 0.985 317 E CA 1.476 57.933 56.400 0.095 0.000 0.801 317 E CB 0.075 29.812 29.700 0.062 0.000 0.750 317 E HN 0.372 nan 8.360 nan 0.000 0.452 318 T N 1.980 116.558 114.554 0.039 0.000 2.653 318 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 318 T C 1.953 176.733 174.700 0.133 0.000 1.035 318 T CA 1.838 63.951 62.100 0.022 0.000 1.154 318 T CB -0.387 68.396 68.868 -0.142 0.000 0.862 318 T HN 0.475 nan 8.240 nan 0.000 0.441 319 I N -0.082 120.597 120.570 0.182 0.000 2.500 319 I HA 0.130 4.300 4.170 -0.000 0.000 0.252 319 I C 2.567 178.749 176.117 0.108 0.000 1.142 319 I CA 1.114 62.530 61.300 0.194 0.000 1.451 319 I CB -0.435 37.662 38.000 0.162 0.000 1.093 319 I HN 0.150 nan 8.210 nan 0.000 0.430 320 A N 1.006 123.881 122.820 0.091 0.000 1.933 320 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 320 A C 1.615 179.244 177.584 0.074 0.000 1.175 320 A CA 1.139 53.223 52.037 0.078 0.000 0.628 320 A CB -0.759 18.292 19.000 0.085 0.000 0.814 320 A HN 0.633 nan 8.150 nan 0.000 0.444 321 E N 0.723 120.972 120.200 0.081 0.000 1.858 321 E HA 0.317 4.667 4.350 -0.000 0.000 0.278 321 E C 1.411 178.064 176.600 0.090 0.000 1.172 321 E CA -0.033 56.413 56.400 0.077 0.000 1.127 321 E CB -0.571 29.173 29.700 0.073 0.000 1.084 321 E HN 0.568 nan 8.360 nan 0.000 0.455 322 G N 3.674 112.518 108.800 0.074 0.000 2.607 322 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.664 322 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.664 322 G C 0.169 175.124 174.900 0.092 0.000 1.264 322 G CA 0.304 45.445 45.100 0.069 0.000 0.906 322 G HN 0.426 nan 8.290 nan 0.000 0.599 323 K N -0.533 119.913 120.400 0.076 0.000 2.397 323 K HA 0.407 4.727 4.320 -0.000 0.000 0.265 323 K C 0.883 177.588 176.600 0.176 0.000 0.982 323 K CA 1.095 57.429 56.287 0.080 0.000 0.931 323 K CB -0.013 32.499 32.500 0.020 0.000 0.943 323 K HN 0.883 nan 8.250 nan 0.000 0.501 324 H N -2.956 116.158 119.070 0.073 0.000 3.615 324 H HA -0.170 4.386 4.556 -0.000 0.000 0.166 324 H C -0.332 175.116 175.328 0.200 0.000 0.882 324 H CA 0.652 56.764 56.048 0.105 0.000 1.228 324 H CB -0.513 29.299 29.762 0.083 0.000 0.936 324 H HN 0.648 nan 8.280 nan 0.000 0.421 325 T N 0.094 114.820 114.554 0.286 0.000 2.899 325 T HA 0.311 4.661 4.350 -0.000 0.000 0.284 325 T C 0.518 175.240 174.700 0.037 0.000 1.004 325 T CA 0.490 62.711 62.100 0.203 0.000 1.043 325 T CB 1.372 70.300 68.868 0.100 0.000 1.013 325 T HN 0.303 nan 8.240 nan 0.000 0.518 326 T N 1.788 116.217 114.554 -0.207 0.000 2.849 326 T HA 0.231 4.581 4.350 -0.000 0.000 0.284 326 T C 1.623 176.247 174.700 -0.126 0.000 1.004 326 T CA -0.440 61.548 62.100 -0.186 0.000 1.021 326 T CB 0.596 69.250 68.868 -0.356 0.000 1.013 326 T HN 0.695 nan 8.240 nan 0.000 0.527 327 R N 1.306 121.756 120.500 -0.083 0.000 2.162 327 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 327 R C 1.734 177.995 176.300 -0.065 0.000 1.129 327 R CA 2.909 58.974 56.100 -0.058 0.000 0.940 327 R CB -1.008 29.265 30.300 -0.047 0.000 0.875 327 R HN 0.938 nan 8.270 nan 0.000 0.437 328 D N -0.241 120.109 120.400 -0.083 0.000 2.310 328 D HA -0.150 4.490 4.640 -0.000 0.000 0.212 328 D C 1.940 178.198 176.300 -0.071 0.000 0.965 328 D CA 1.028 54.983 54.000 -0.074 0.000 0.879 328 D CB -0.213 40.538 40.800 -0.081 0.000 0.921 328 D HN 0.469 nan 8.370 nan 0.000 0.510 329 I N -0.016 120.502 120.570 -0.088 0.000 3.226 329 I HA 0.140 4.310 4.170 -0.000 0.000 0.277 329 I C 1.710 177.803 176.117 -0.041 0.000 1.243 329 I CA 0.792 62.050 61.300 -0.070 0.000 1.459 329 I CB 0.265 38.207 38.000 -0.097 0.000 1.093 329 I HN 0.244 nan 8.210 nan 0.000 0.453 330 G N 0.635 109.412 108.800 -0.038 0.000 2.198 330 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.156 330 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.156 330 G C 0.384 175.276 174.900 -0.012 0.000 1.012 330 G CA -0.378 44.710 45.100 -0.020 0.000 0.692 330 G HN 0.507 nan 8.290 nan 0.000 0.492 331 G N -0.272 108.518 108.800 -0.017 0.000 2.583 331 G HA2 0.657 4.617 3.960 -0.000 0.000 0.280 331 G HA3 0.657 4.617 3.960 -0.000 0.000 0.280 331 G C 0.888 175.786 174.900 -0.002 0.000 1.376 331 G CA 0.784 45.885 45.100 0.002 0.000 1.043 331 G HN 1.208 nan 8.290 nan 0.000 0.538 332 S N -1.647 114.060 115.700 0.011 0.000 2.847 332 S HA 0.333 4.803 4.470 -0.000 0.000 0.254 332 S C 0.552 175.167 174.600 0.024 0.000 1.039 332 S CA -0.220 57.984 58.200 0.007 0.000 1.113 332 S CB 0.395 63.594 63.200 -0.002 0.000 1.092 332 S HN 0.357 nan 8.310 nan 0.000 0.620 333 S N 3.076 118.809 115.700 0.056 0.000 2.603 333 S HA 0.612 5.082 4.470 -0.000 0.000 0.268 333 S C 0.536 175.181 174.600 0.074 0.000 1.317 333 S CA -0.354 57.908 58.200 0.103 0.000 1.012 333 S CB 1.101 64.438 63.200 0.227 0.000 0.926 333 S HN 0.708 nan 8.310 nan 0.000 0.539 334 S N 0.920 116.673 115.700 0.088 0.000 2.713 334 S HA 0.278 4.748 4.470 -0.000 0.000 0.283 334 S C 1.300 175.956 174.600 0.093 0.000 1.161 334 S CA -0.533 57.704 58.200 0.062 0.000 0.999 334 S CB 0.697 63.926 63.200 0.049 0.000 1.039 334 S HN 0.610 nan 8.310 nan 0.000 0.548 335 T N 1.560 116.151 114.554 0.062 0.000 2.653 335 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 335 T C 1.831 176.603 174.700 0.119 0.000 1.035 335 T CA 2.339 64.492 62.100 0.087 0.000 1.154 335 T CB -1.187 67.704 68.868 0.039 0.000 0.862 335 T HN 0.766 nan 8.240 nan 0.000 0.441 336 T N 1.800 116.400 114.554 0.076 0.000 2.665 336 T HA -0.152 4.197 4.350 -0.000 0.000 0.268 336 T C 1.755 176.500 174.700 0.074 0.000 1.035 336 T CA 1.633 63.770 62.100 0.061 0.000 1.151 336 T CB -0.560 68.334 68.868 0.045 0.000 0.862 336 T HN 0.418 nan 8.240 nan 0.000 0.438 337 D N 0.109 120.574 120.400 0.108 0.000 2.123 337 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 337 D C 1.732 178.085 176.300 0.088 0.000 0.976 337 D CA 0.640 54.714 54.000 0.123 0.000 0.831 337 D CB -0.541 40.381 40.800 0.204 0.000 0.974 337 D HN 0.357 nan 8.370 nan 0.000 0.469 338 F N 2.040 121.989 119.950 -0.002 0.000 2.102 338 F HA -0.224 4.303 4.527 0.000 0.000 0.298 338 F C 2.300 178.067 175.800 -0.054 0.000 1.105 338 F CA 1.476 59.455 58.000 -0.036 0.000 1.239 338 F CB -0.623 38.372 39.000 -0.009 0.000 0.991 338 F HN -0.143 nan 8.300 nan 0.000 0.474 339 T N 0.999 115.544 114.554 -0.015 0.000 2.624 339 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 339 T C 1.654 176.259 174.700 -0.160 0.000 1.041 339 T CA 1.854 63.893 62.100 -0.102 0.000 1.159 339 T CB -0.453 68.416 68.868 0.002 0.000 0.863 339 T HN 0.279 nan 8.240 nan 0.000 0.434 340 N N 0.727 119.359 118.700 -0.113 0.000 2.309 340 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 340 N C 1.857 177.260 175.510 -0.178 0.000 1.018 340 N CA 0.526 53.512 53.050 -0.107 0.000 0.876 340 N CB -0.235 38.221 38.487 -0.052 0.000 0.972 340 N HN 0.343 nan 8.380 nan 0.000 0.434 341 E N 0.975 120.994 120.200 -0.302 0.000 2.106 341 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 341 E C 1.973 178.399 176.600 -0.290 0.000 0.984 341 E CA 0.347 56.526 56.400 -0.370 0.000 0.806 341 E CB 0.051 29.418 29.700 -0.555 0.000 0.750 341 E HN 0.305 nan 8.360 nan 0.000 0.458 342 I N 1.249 121.611 120.570 -0.347 0.000 2.133 342 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 342 I C 2.712 178.749 176.117 -0.134 0.000 1.074 342 I CA 0.926 62.071 61.300 -0.258 0.000 1.342 342 I CB -1.489 36.336 38.000 -0.292 0.000 1.053 342 I HN 0.115 nan 8.210 nan 0.000 0.404 343 I N 0.903 121.409 120.570 -0.107 0.000 2.335 343 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 343 I C 2.228 178.315 176.117 -0.049 0.000 1.129 343 I CA 1.999 63.269 61.300 -0.049 0.000 1.402 343 I CB -1.068 36.916 38.000 -0.027 0.000 1.069 343 I HN 0.175 nan 8.210 nan 0.000 0.424 344 N N 1.635 120.290 118.700 -0.075 0.000 2.062 344 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 344 N C 1.778 177.258 175.510 -0.051 0.000 1.042 344 N CA 1.867 54.882 53.050 -0.060 0.000 0.845 344 N CB -0.258 38.184 38.487 -0.076 0.000 1.024 344 N HN 0.362 nan 8.380 nan 0.000 0.424 345 K N -0.400 119.959 120.400 -0.068 0.000 2.160 345 K HA -0.146 4.173 4.320 -0.000 0.000 0.206 345 K C 1.712 178.293 176.600 -0.032 0.000 1.047 345 K CA 0.815 57.074 56.287 -0.047 0.000 0.930 345 K CB -0.264 32.202 32.500 -0.057 0.000 0.720 345 K HN 0.192 nan 8.250 nan 0.000 0.450 346 L N 1.158 122.361 121.223 -0.033 0.000 2.109 346 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 346 L C 2.119 178.981 176.870 -0.014 0.000 1.086 346 L CA 1.668 56.498 54.840 -0.017 0.000 0.760 346 L CB -0.641 41.415 42.059 -0.006 0.000 0.910 346 L HN 0.127 nan 8.230 nan 0.000 0.437 347 S N -2.475 113.216 115.700 -0.016 0.000 2.660 347 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 347 S C 0.856 175.448 174.600 -0.013 0.000 0.966 347 S CA 0.338 58.531 58.200 -0.012 0.000 0.940 347 S CB -1.144 62.050 63.200 -0.010 0.000 0.773 347 S HN 0.589 nan 8.310 nan 0.000 0.535 348 T N 0.000 114.545 114.554 -0.015 0.000 3.816 348 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 348 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 348 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 348 T HN 0.000 nan 8.240 nan 0.000 0.658