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 2x53_1_K DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.623 123.184 120.570 -0.014 0.000 2.339 3 I HA 0.428 4.598 4.170 0.000 0.000 0.290 3 I C 0.148 176.231 176.117 -0.057 0.000 0.994 3 I CA -0.791 60.492 61.300 -0.029 0.000 1.191 3 I CB 1.234 39.203 38.000 -0.051 0.000 1.343 3 I HN 0.176 nan 8.210 nan 0.000 0.458 4 K N 5.991 126.351 120.400 -0.067 0.000 2.299 4 K HA 0.372 4.692 4.320 0.000 0.000 0.268 4 K C -0.830 175.493 176.600 -0.462 0.000 1.075 4 K CA -0.382 55.776 56.287 -0.216 0.000 0.936 4 K CB 0.921 33.376 32.500 -0.074 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.879 120.276 118.700 -0.505 0.000 2.518 5 N HA 0.294 5.034 4.740 0.000 0.000 0.283 5 N C 0.178 175.276 175.510 -0.687 0.000 1.119 5 N CA -0.220 52.514 53.050 -0.527 0.000 0.983 5 N CB 0.690 38.633 38.487 -0.908 0.000 1.139 5 N HN 0.348 nan 8.380 nan 0.000 0.465 6 F N -0.896 119.122 119.950 0.113 0.000 2.421 6 F HA 0.143 4.670 4.527 0.000 0.000 0.270 6 F C 1.275 177.074 175.800 -0.002 0.000 0.894 6 F CA -0.221 57.830 58.000 0.086 0.000 1.128 6 F CB 0.218 39.240 39.000 0.036 0.000 1.011 6 F HN 0.267 nan 8.300 nan 0.000 0.788 7 T N 2.713 117.232 114.554 -0.059 0.000 4.099 7 T HA 0.288 4.638 4.350 0.000 0.000 0.223 7 T C -0.910 173.346 174.700 -0.740 0.000 0.968 7 T CA 0.519 62.421 62.100 -0.330 0.000 0.966 7 T CB -1.463 67.191 68.868 -0.356 0.000 1.328 7 T HN -0.107 nan 8.240 nan 0.000 0.783 8 F N 0.104 120.029 119.950 -0.041 0.000 2.626 8 F HA 0.497 5.024 4.527 0.000 0.000 0.311 8 F C -0.164 175.759 175.800 0.206 0.000 1.088 8 F CA -2.185 55.792 58.000 -0.038 0.000 0.949 8 F CB 1.183 39.947 39.000 -0.393 0.000 1.322 8 F HN 0.161 nan 8.300 nan 0.000 0.461 9 F N 1.652 121.788 119.950 0.311 0.000 2.572 9 F HA 0.355 4.882 4.527 0.000 0.000 0.370 9 F C 0.088 176.101 175.800 0.356 0.000 1.103 9 F CA -0.117 58.039 58.000 0.260 0.000 1.286 9 F CB 0.515 39.618 39.000 0.172 0.000 1.105 9 F HN 0.268 nan 8.300 nan 0.000 0.583 10 S N 8.830 124.350 115.700 -0.299 0.000 2.488 10 S HA 0.248 4.718 4.470 0.000 0.000 0.310 10 S C -1.779 172.313 174.600 -0.846 0.000 1.093 10 S CA -0.910 57.017 58.200 -0.454 0.000 1.129 10 S CB 1.119 64.211 63.200 -0.179 0.000 0.989 10 S HN 0.531 nan 8.310 nan 0.000 0.479 11 P HA -0.132 nan 4.420 nan 0.000 0.214 11 P C 0.679 177.828 177.300 -0.253 0.000 1.169 11 P CA 1.254 63.959 63.100 -0.659 0.000 0.908 11 P CB 0.104 31.600 31.700 -0.339 0.000 0.791 12 N N -1.380 117.191 118.700 -0.214 0.000 2.322 12 N HA 0.065 4.805 4.740 0.000 0.000 0.216 12 N C -0.225 175.222 175.510 -0.105 0.000 1.144 12 N CA 0.270 53.248 53.050 -0.120 0.000 0.830 12 N CB -0.158 38.263 38.487 -0.109 0.000 1.034 12 N HN -0.051 nan 8.380 nan 0.000 0.484 13 S N -0.576 115.052 115.700 -0.121 0.000 3.533 13 S HA -0.153 4.317 4.470 0.000 0.000 0.347 13 S C 1.158 175.712 174.600 -0.077 0.000 1.101 13 S CA 1.436 59.594 58.200 -0.071 0.000 1.009 13 S CB -1.746 61.445 63.200 -0.016 0.000 0.916 13 S HN 0.732 nan 8.310 nan 0.000 0.496 14 T N -4.303 110.171 114.554 -0.134 0.000 3.046 14 T HA 0.300 4.650 4.350 0.000 0.000 0.270 14 T C 1.000 175.564 174.700 -0.227 0.000 0.920 14 T CA 0.227 62.246 62.100 -0.134 0.000 0.874 14 T CB 0.212 69.012 68.868 -0.114 0.000 1.214 14 T HN 0.147 nan 8.240 nan 0.000 0.536 15 E N 1.729 121.709 120.200 -0.365 0.000 2.017 15 E HA 0.127 4.477 4.350 0.000 0.000 0.193 15 E C -0.375 175.641 176.600 -0.973 0.000 0.997 15 E CA 1.280 57.230 56.400 -0.750 0.000 0.804 15 E CB -0.167 28.971 29.700 -0.936 0.000 0.757 15 E HN 0.625 nan 8.360 nan 0.000 0.448 16 F N 0.734 120.656 119.950 -0.047 0.000 2.449 16 F HA 0.331 4.858 4.527 0.000 0.000 0.344 16 F C -2.240 173.604 175.800 0.073 0.000 1.180 16 F CA -2.769 55.223 58.000 -0.013 0.000 1.209 16 F CB 0.809 39.815 39.000 0.010 0.000 1.440 16 F HN -0.179 nan 8.300 nan 0.000 0.526 17 P HA 0.125 nan 4.420 nan 0.000 0.282 17 P C -0.445 177.049 177.300 0.323 0.000 1.274 17 P CA -0.143 63.068 63.100 0.185 0.000 0.770 17 P CB 1.817 33.579 31.700 0.105 0.000 0.867 18 V N 4.371 124.450 119.914 0.274 0.000 2.350 18 V HA 0.631 4.751 4.120 0.000 0.000 0.276 18 V C 0.505 176.638 176.094 0.064 0.000 1.028 18 V CA -0.144 62.289 62.300 0.222 0.000 0.860 18 V CB 0.602 32.532 31.823 0.178 0.000 0.990 18 V HN 0.709 nan 8.190 nan 0.000 0.453 19 G N 4.119 112.914 108.800 -0.010 0.000 2.580 19 G HA2 0.350 4.310 3.960 0.000 0.000 0.278 19 G HA3 0.350 4.310 3.960 0.000 0.000 0.278 19 G C 1.045 175.914 174.900 -0.051 0.000 1.212 19 G CA 0.174 45.264 45.100 -0.016 0.000 0.939 19 G HN 1.163 nan 8.290 nan 0.000 0.513 20 S N 0.091 115.789 115.700 -0.003 0.000 2.402 20 S HA -0.176 4.294 4.470 0.000 0.000 0.229 20 S C 1.946 176.548 174.600 0.004 0.000 1.021 20 S CA 1.457 59.671 58.200 0.023 0.000 0.974 20 S CB -0.351 62.882 63.200 0.055 0.000 0.800 20 S HN 0.732 nan 8.310 nan 0.000 0.484 21 N N 2.835 121.522 118.700 -0.022 0.000 2.250 21 N HA -0.093 4.647 4.740 0.000 0.000 0.181 21 N C 1.137 176.582 175.510 -0.108 0.000 1.017 21 N CA 1.529 54.565 53.050 -0.023 0.000 0.866 21 N CB -1.218 37.267 38.487 -0.004 0.000 0.985 21 N HN 0.624 nan 8.380 nan 0.000 0.429 22 N N 0.628 119.186 118.700 -0.238 0.000 2.142 22 N HA -0.109 4.631 4.740 0.000 0.000 0.186 22 N C 0.904 176.171 175.510 -0.405 0.000 1.023 22 N CA 1.368 54.133 53.050 -0.476 0.000 0.852 22 N CB -0.110 37.796 38.487 -0.969 0.000 0.998 22 N HN 0.171 nan 8.380 nan 0.000 0.424 23 D N -0.200 120.002 120.400 -0.329 0.000 2.149 23 D HA -0.000 4.640 4.640 0.000 0.000 0.201 23 D C 2.091 178.156 176.300 -0.391 0.000 0.972 23 D CA 0.707 54.439 54.000 -0.448 0.000 0.835 23 D CB -0.534 40.082 40.800 -0.305 0.000 0.966 23 D HN 0.292 nan 8.370 nan 0.000 0.476 24 G N 0.618 109.363 108.800 -0.092 0.000 2.446 24 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 24 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 24 G C 1.651 176.548 174.900 -0.006 0.000 1.168 24 G CA 0.747 45.880 45.100 0.056 0.000 0.771 24 G HN 0.256 nan 8.290 nan 0.000 0.551 25 K N -0.485 119.874 120.400 -0.068 0.000 2.097 25 K HA 0.038 4.358 4.320 0.000 0.000 0.205 25 K C 2.401 178.941 176.600 -0.100 0.000 1.050 25 K CA 0.927 57.175 56.287 -0.065 0.000 0.938 25 K CB -0.245 32.222 32.500 -0.055 0.000 0.718 25 K HN 0.302 nan 8.250 nan 0.000 0.442 26 L N 0.222 121.327 121.223 -0.197 0.000 1.994 26 L HA -0.208 4.132 4.340 0.000 0.000 0.208 26 L C 1.954 178.733 176.870 -0.151 0.000 1.071 26 L CA 1.770 56.471 54.840 -0.231 0.000 0.745 26 L CB -0.620 41.203 42.059 -0.394 0.000 0.892 26 L HN 0.102 nan 8.230 nan 0.000 0.431 27 Y N -0.482 119.787 120.300 -0.051 0.000 2.207 27 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 27 Y C 2.552 178.418 175.900 -0.056 0.000 1.156 27 Y CA 1.689 59.760 58.100 -0.048 0.000 1.182 27 Y CB -0.898 37.539 38.460 -0.038 0.000 0.979 27 Y HN 0.231 nan 8.280 nan 0.000 0.521 28 M N -1.144 118.493 119.600 0.061 0.000 2.086 28 M HA -0.262 4.218 4.480 0.000 0.000 0.261 28 M C 2.141 178.426 176.300 -0.025 0.000 1.067 28 M CA 1.839 57.124 55.300 -0.024 0.000 1.116 28 M CB -0.400 32.130 32.600 -0.117 0.000 1.348 28 M HN 0.258 nan 8.290 nan 0.000 0.407 29 M N -0.216 119.371 119.600 -0.022 0.000 2.229 29 M HA -0.169 4.311 4.480 0.000 0.000 0.264 29 M C 1.966 178.264 176.300 -0.004 0.000 1.063 29 M CA 1.356 56.646 55.300 -0.017 0.000 1.114 29 M CB -0.362 32.226 32.600 -0.019 0.000 1.387 29 M HN 0.253 nan 8.290 nan 0.000 0.420 30 L N -1.225 120.005 121.223 0.011 0.000 2.027 30 L HA -0.168 4.172 4.340 0.000 0.000 0.206 30 L C 2.625 179.502 176.870 0.013 0.000 1.074 30 L CA 1.442 56.294 54.840 0.020 0.000 0.745 30 L CB -0.866 41.224 42.059 0.053 0.000 0.898 30 L HN 0.265 nan 8.230 nan 0.000 0.433 31 T N -1.023 113.540 114.554 0.014 0.000 3.043 31 T HA 0.111 4.461 4.350 0.000 0.000 0.263 31 T C 1.032 175.726 174.700 -0.010 0.000 1.094 31 T CA 0.760 62.859 62.100 -0.002 0.000 1.127 31 T CB -0.219 68.645 68.868 -0.007 0.000 0.905 31 T HN 0.601 nan 8.240 nan 0.000 0.490 32 G N 2.528 111.320 108.800 -0.012 0.000 2.470 32 G HA2 -0.181 3.779 3.960 0.000 0.000 0.286 32 G HA3 -0.181 3.779 3.960 0.000 0.000 0.286 32 G C -0.199 174.687 174.900 -0.024 0.000 1.115 32 G CA 0.365 45.455 45.100 -0.017 0.000 1.122 32 G HN 0.804 nan 8.290 nan 0.000 0.522 33 M N -0.905 118.670 119.600 -0.042 0.000 2.644 33 M HA 0.870 5.350 4.480 0.000 0.000 0.304 33 M C -0.345 175.894 176.300 -0.101 0.000 1.215 33 M CA -1.033 54.232 55.300 -0.058 0.000 0.871 33 M CB 2.030 34.595 32.600 -0.059 0.000 1.740 33 M HN 0.141 nan 8.290 nan 0.000 0.464 34 D N 0.435 120.783 120.400 -0.086 0.000 2.616 34 D HA 0.259 4.899 4.640 0.000 0.000 0.260 34 D C -0.125 176.086 176.300 -0.148 0.000 1.158 34 D CA -0.421 53.516 54.000 -0.104 0.000 1.085 34 D CB 0.188 41.002 40.800 0.022 0.000 1.222 34 D HN 0.721 nan 8.370 nan 0.000 0.626 35 Y N -1.040 119.285 120.300 0.042 0.000 2.529 35 Y HA 0.201 4.751 4.550 -0.000 0.000 0.290 35 Y C 1.952 177.887 175.900 0.058 0.000 1.177 35 Y CA 0.135 58.265 58.100 0.051 0.000 1.305 35 Y CB 0.082 38.568 38.460 0.045 0.000 1.047 35 Y HN 0.075 nan 8.280 nan 0.000 0.522 36 R N -1.346 119.246 120.500 0.154 0.000 2.308 36 R HA 0.123 4.463 4.340 0.000 0.000 0.202 36 R C 0.633 176.988 176.300 0.092 0.000 0.898 36 R CA 0.347 56.519 56.100 0.120 0.000 1.046 36 R CB 0.526 30.885 30.300 0.098 0.000 1.026 36 R HN 0.000 nan 8.270 nan 0.000 0.512 37 T N 0.539 115.131 114.554 0.064 0.000 2.930 37 T HA 0.533 4.883 4.350 0.000 0.000 0.290 37 T C -0.807 173.915 174.700 0.035 0.000 1.052 37 T CA -0.808 61.319 62.100 0.046 0.000 1.017 37 T CB 1.200 70.082 68.868 0.024 0.000 1.137 37 T HN 0.062 nan 8.240 nan 0.000 0.511 38 I N 0.079 120.665 120.570 0.026 0.000 3.206 38 I HA 0.747 4.917 4.170 0.000 0.000 0.313 38 I C -1.218 174.873 176.117 -0.043 0.000 1.103 38 I CA -1.384 59.912 61.300 -0.006 0.000 0.985 38 I CB 1.870 39.873 38.000 0.004 0.000 1.240 38 I HN 0.509 nan 8.210 nan 0.000 0.464 39 R N 2.764 123.211 120.500 -0.088 0.000 2.422 39 R HA 0.462 4.802 4.340 0.000 0.000 0.307 39 R C -0.807 175.393 176.300 -0.167 0.000 1.004 39 R CA -0.521 55.518 56.100 -0.102 0.000 0.882 39 R CB 1.443 31.695 30.300 -0.080 0.000 1.164 39 R HN 0.678 nan 8.270 nan 0.000 0.489 40 R N 2.417 122.815 120.500 -0.170 0.000 2.621 40 R HA 0.465 4.805 4.340 0.000 0.000 0.292 40 R C -1.238 174.904 176.300 -0.264 0.000 0.969 40 R CA -0.705 55.253 56.100 -0.238 0.000 0.887 40 R CB 1.749 31.936 30.300 -0.188 0.000 1.180 40 R HN 0.338 nan 8.270 nan 0.000 0.450 41 K N 2.472 122.638 120.400 -0.391 0.000 2.565 41 K HA 0.274 4.594 4.320 0.000 0.000 0.249 41 K C -1.621 174.544 176.600 -0.725 0.000 0.958 41 K CA -0.446 55.473 56.287 -0.613 0.000 0.806 41 K CB 1.419 33.361 32.500 -0.929 0.000 1.194 41 K HN 0.458 nan 8.250 nan 0.000 0.434 42 D N 4.948 125.062 120.400 -0.477 0.000 2.441 42 D HA 0.069 4.709 4.640 0.000 0.000 0.221 42 D C 0.261 176.399 176.300 -0.271 0.000 1.156 42 D CA -0.058 53.779 54.000 -0.271 0.000 0.896 42 D CB 0.357 41.110 40.800 -0.078 0.000 1.028 42 D HN 0.622 nan 8.370 nan 0.000 0.509 43 W N 1.842 123.152 121.300 0.016 0.000 2.388 43 W HA -0.126 4.534 4.660 0.000 0.000 0.294 43 W C 1.211 177.739 176.519 0.015 0.000 1.212 43 W CA 0.099 57.451 57.345 0.011 0.000 1.271 43 W CB 0.094 29.560 29.460 0.010 0.000 1.126 43 W HN 0.211 nan 8.180 nan 0.000 0.535 44 S N -0.926 114.901 115.700 0.212 0.000 2.594 44 S HA 0.454 4.924 4.470 0.000 0.000 0.296 44 S C -0.484 174.167 174.600 0.084 0.000 1.124 44 S CA -0.964 57.313 58.200 0.129 0.000 1.011 44 S CB 1.707 64.983 63.200 0.125 0.000 1.016 44 S HN -0.037 nan 8.310 nan 0.000 0.485 45 S N 3.602 119.331 115.700 0.049 0.000 2.575 45 S HA 0.232 4.702 4.470 0.000 0.000 0.295 45 S C -2.279 172.331 174.600 0.016 0.000 1.267 45 S CA -0.548 57.667 58.200 0.025 0.000 1.074 45 S CB -0.496 62.710 63.200 0.009 0.000 0.829 45 S HN 0.612 nan 8.310 nan 0.000 0.497 46 P HA 0.211 nan 4.420 nan 0.000 0.271 46 P C -0.864 176.378 177.300 -0.097 0.000 1.216 46 P CA -0.190 62.865 63.100 -0.074 0.000 0.776 46 P CB 0.361 31.934 31.700 -0.212 0.000 0.881 47 L N 3.594 124.761 121.223 -0.095 0.000 2.312 47 L HA 0.329 4.670 4.340 0.000 0.000 0.281 47 L C 0.640 177.450 176.870 -0.101 0.000 1.070 47 L CA -0.292 54.503 54.840 -0.074 0.000 0.805 47 L CB 0.574 42.609 42.059 -0.041 0.000 1.174 47 L HN 0.291 nan 8.230 nan 0.000 0.434 48 N N 2.049 120.701 118.700 -0.081 0.000 2.511 48 N HA 0.308 5.048 4.740 0.000 0.000 0.249 48 N C -1.049 174.430 175.510 -0.051 0.000 0.971 48 N CA -0.323 52.679 53.050 -0.078 0.000 0.938 48 N CB 1.877 40.318 38.487 -0.077 0.000 1.131 48 N HN 0.507 nan 8.380 nan 0.000 0.505 49 T N 0.981 115.508 114.554 -0.045 0.000 2.791 49 T HA 0.599 4.949 4.350 0.000 0.000 0.288 49 T C 0.713 175.398 174.700 -0.025 0.000 0.999 49 T CA -0.317 61.766 62.100 -0.029 0.000 0.952 49 T CB 1.584 70.439 68.868 -0.022 0.000 0.938 49 T HN 0.711 nan 8.240 nan 0.000 0.444 50 A N 3.308 126.115 122.820 -0.021 0.000 5.584 50 A HA -0.193 4.127 4.320 0.000 0.000 0.303 50 A C 0.550 178.122 177.584 -0.021 0.000 1.923 50 A CA 0.631 52.658 52.037 -0.017 0.000 0.717 50 A CB -1.461 17.532 19.000 -0.012 0.000 1.281 50 A HN 0.798 nan 8.150 nan 0.000 0.379 51 L N 1.624 122.838 121.223 -0.015 0.000 2.934 51 L HA 0.274 4.614 4.340 0.000 0.000 0.233 51 L C 0.048 176.909 176.870 -0.014 0.000 1.358 51 L CA -0.026 54.805 54.840 -0.015 0.000 1.233 51 L CB -0.940 41.114 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.046 118.640 118.700 -0.023 0.000 2.308 52 N HA 0.340 5.080 4.740 0.000 0.000 0.283 52 N C -1.542 173.936 175.510 -0.055 0.000 1.105 52 N CA -0.364 52.672 53.050 -0.024 0.000 0.840 52 N CB 3.502 41.982 38.487 -0.012 0.000 1.633 52 N HN -0.171 nan 8.380 nan 0.000 0.476 53 V N 1.663 121.532 119.914 -0.076 0.000 2.407 53 V HA 0.282 4.402 4.120 0.000 0.000 0.291 53 V C -0.639 175.326 176.094 -0.215 0.000 1.018 53 V CA -0.429 61.763 62.300 -0.181 0.000 0.842 53 V CB 1.492 33.161 31.823 -0.257 0.000 0.996 53 V HN 0.648 nan 8.190 nan 0.000 0.426 54 Q N 5.546 125.225 119.800 -0.200 0.000 2.314 54 Q HA 0.371 4.711 4.340 0.000 0.000 0.259 54 Q C -1.672 174.225 176.000 -0.171 0.000 0.951 54 Q CA -0.647 55.091 55.803 -0.108 0.000 0.909 54 Q CB 1.126 29.845 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.423 123.762 120.300 0.065 0.000 2.627 55 Y HA 0.024 4.574 4.550 0.000 0.000 0.347 55 Y C 1.772 177.708 175.900 0.060 0.000 1.099 55 Y CA 0.007 58.148 58.100 0.069 0.000 1.408 55 Y CB 0.598 39.113 38.460 0.092 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.156 113.482 114.554 0.139 0.000 2.607 56 T HA -0.248 4.102 4.350 0.000 0.000 0.267 56 T C 0.653 175.436 174.700 0.137 0.000 1.049 56 T CA 1.724 63.890 62.100 0.110 0.000 1.162 56 T CB -0.147 68.766 68.868 0.075 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.812 119.618 118.700 0.176 0.000 2.699 57 N HA 0.291 5.031 4.740 0.000 0.000 0.271 57 N C -2.134 173.538 175.510 0.270 0.000 1.216 57 N CA -0.330 52.853 53.050 0.221 0.000 0.844 57 N CB 1.548 40.171 38.487 0.227 0.000 1.462 57 N HN 0.279 nan 8.380 nan 0.000 0.555 58 T N 1.270 115.934 114.554 0.185 0.000 2.937 58 T HA 0.439 4.789 4.350 0.000 0.000 0.297 58 T C -0.705 173.956 174.700 -0.064 0.000 0.991 58 T CA -0.437 61.678 62.100 0.025 0.000 0.990 58 T CB 1.019 69.880 68.868 -0.012 0.000 0.991 58 T HN 0.245 nan 8.240 nan 0.000 0.440 59 S N 3.105 118.776 115.700 -0.048 0.000 2.508 59 S HA 0.682 5.152 4.470 0.000 0.000 0.284 59 S C -0.221 174.122 174.600 -0.429 0.000 1.192 59 S CA -0.685 57.417 58.200 -0.163 0.000 1.070 59 S CB 0.433 63.836 63.200 0.338 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.942 123.007 120.570 -0.841 0.000 2.533 60 I HA 0.435 4.605 4.170 0.000 0.000 0.290 60 I C -1.020 174.523 176.117 -0.957 0.000 1.056 60 I CA -0.574 60.160 61.300 -0.943 0.000 1.057 60 I CB 1.834 39.149 38.000 -1.141 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.723 126.036 120.570 -0.429 0.000 2.388 61 I HA 0.510 4.680 4.170 0.000 0.000 0.281 61 I C 0.106 176.165 176.117 -0.097 0.000 1.046 61 I CA -0.264 60.922 61.300 -0.189 0.000 1.187 61 I CB 1.129 39.097 38.000 -0.053 0.000 1.351 61 I HN 0.569 nan 8.210 nan 0.000 0.472 62 A N 4.238 127.070 122.820 0.020 0.000 2.287 62 A HA 0.680 5.000 4.320 0.000 0.000 0.317 62 A C 0.954 178.631 177.584 0.154 0.000 1.220 62 A CA -0.076 52.038 52.037 0.130 0.000 0.835 62 A CB 0.806 19.968 19.000 0.270 0.000 1.180 62 A HN 1.050 nan 8.150 nan 0.000 0.500 63 G N 1.418 110.264 108.800 0.076 0.000 2.249 63 G HA2 0.145 4.105 3.960 0.000 0.000 0.273 63 G HA3 0.145 4.105 3.960 0.000 0.000 0.273 63 G C 1.524 176.440 174.900 0.026 0.000 1.036 63 G CA 1.097 46.214 45.100 0.029 0.000 0.824 63 G HN 2.776 nan 8.290 nan 0.000 0.504 64 G N -1.703 107.112 108.800 0.025 0.000 2.155 64 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 64 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 64 G C 0.406 175.418 174.900 0.186 0.000 0.983 64 G CA 0.841 46.002 45.100 0.102 0.000 0.676 64 G HN 1.091 nan 8.290 nan 0.000 0.528 65 R N -0.378 120.227 120.500 0.176 0.000 2.265 65 R HA 0.440 4.780 4.340 0.000 0.000 0.328 65 R C -0.588 175.849 176.300 0.229 0.000 0.969 65 R CA -1.049 55.186 56.100 0.224 0.000 0.832 65 R CB 0.904 31.342 30.300 0.229 0.000 1.139 65 R HN 0.289 nan 8.270 nan 0.000 0.457 66 Y N 4.810 125.139 120.300 0.049 0.000 2.316 66 Y HA 0.377 4.927 4.550 0.000 0.000 0.331 66 Y C -0.771 175.179 175.900 0.083 0.000 1.083 66 Y CA -0.719 57.344 58.100 -0.063 0.000 1.206 66 Y CB 0.469 38.848 38.460 -0.135 0.000 1.195 66 Y HN 0.540 nan 8.280 nan 0.000 0.497 67 F N 2.259 121.802 119.950 -0.678 0.000 2.619 67 F HA 0.619 5.146 4.527 -0.000 0.000 0.308 67 F C -1.557 173.863 175.800 -0.634 0.000 1.097 67 F CA -1.268 56.412 58.000 -0.533 0.000 0.953 67 F CB 1.318 40.164 39.000 -0.256 0.000 1.287 67 F HN 0.371 nan 8.300 nan 0.000 0.446 68 E N 3.181 123.240 120.200 -0.235 0.000 2.171 68 E HA 0.529 4.879 4.350 0.000 0.000 0.271 68 E C -1.280 175.325 176.600 0.008 0.000 0.916 68 E CA -0.917 55.389 56.400 -0.156 0.000 0.774 68 E CB 2.497 32.148 29.700 -0.083 0.000 1.128 68 E HN 0.636 nan 8.360 nan 0.000 0.403 69 L N 4.721 125.951 121.223 0.012 0.000 2.272 69 L HA 0.354 4.694 4.340 0.000 0.000 0.284 69 L C -0.611 176.317 176.870 0.097 0.000 1.045 69 L CA -0.394 54.483 54.840 0.063 0.000 0.842 69 L CB 0.032 42.107 42.059 0.027 0.000 1.224 69 L HN 0.364 nan 8.230 nan 0.000 0.430 70 L N 4.378 125.653 121.223 0.086 0.000 2.297 70 L HA 0.362 4.702 4.340 0.000 0.000 0.277 70 L C 0.046 176.967 176.870 0.084 0.000 1.040 70 L CA -0.545 54.345 54.840 0.083 0.000 0.867 70 L CB 0.534 42.627 42.059 0.056 0.000 1.244 70 L HN 0.637 nan 8.230 nan 0.000 0.433 71 N N 0.935 119.695 118.700 0.101 0.000 2.735 71 N HA -0.228 4.512 4.740 0.000 0.000 0.248 71 N C -0.148 175.419 175.510 0.095 0.000 1.083 71 N CA 0.649 53.751 53.050 0.087 0.000 0.703 71 N CB -0.858 37.664 38.487 0.058 0.000 1.005 71 N HN 0.626 nan 8.380 nan 0.000 0.550 72 E N 0.670 120.954 120.200 0.140 0.000 2.105 72 E HA 0.244 4.594 4.350 0.000 0.000 0.285 72 E C -0.677 176.036 176.600 0.188 0.000 1.055 72 E CA -0.214 56.276 56.400 0.150 0.000 0.843 72 E CB 0.478 30.271 29.700 0.156 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.326 117.952 114.554 0.120 0.000 2.845 73 T HA 0.408 4.758 4.350 0.000 0.000 0.288 73 T C -0.729 174.036 174.700 0.108 0.000 0.980 73 T CA -0.700 61.455 62.100 0.091 0.000 1.071 73 T CB 1.391 70.285 68.868 0.044 0.000 0.941 73 T HN 0.321 nan 8.240 nan 0.000 0.487 74 V N 2.590 122.571 119.914 0.113 0.000 2.487 74 V HA 0.727 4.847 4.120 0.000 0.000 0.298 74 V C 0.031 176.163 176.094 0.063 0.000 1.028 74 V CA -0.942 61.426 62.300 0.114 0.000 0.860 74 V CB 0.977 32.912 31.823 0.186 0.000 0.991 74 V HN 1.176 nan 8.190 nan 0.000 0.427 75 A N 7.200 130.050 122.820 0.050 0.000 2.498 75 A HA 0.645 4.965 4.320 0.000 0.000 0.239 75 A C -0.442 177.159 177.584 0.029 0.000 1.068 75 A CA 0.123 52.178 52.037 0.031 0.000 0.766 75 A CB 0.080 19.098 19.000 0.029 0.000 1.003 75 A HN 0.908 nan 8.150 nan 0.000 0.497 76 L N 0.940 122.172 121.223 0.015 0.000 2.301 76 L HA 0.544 4.884 4.340 0.000 0.000 0.264 76 L C 0.336 177.212 176.870 0.011 0.000 1.016 76 L CA -0.796 54.050 54.840 0.010 0.000 0.821 76 L CB 1.735 43.790 42.059 -0.008 0.000 1.346 76 L HN 0.758 nan 8.230 nan 0.000 0.429 77 K N 0.307 120.715 120.400 0.012 0.000 2.183 77 K HA 0.448 4.768 4.320 0.000 0.000 0.274 77 K C -0.039 176.565 176.600 0.006 0.000 1.009 77 K CA -0.489 55.806 56.287 0.014 0.000 0.888 77 K CB 1.387 33.902 32.500 0.025 0.000 1.078 77 K HN 0.764 nan 8.250 nan 0.000 0.459 78 G N 3.050 111.853 108.800 0.004 0.000 2.365 78 G HA2 0.024 3.984 3.960 0.000 0.000 0.249 78 G HA3 0.024 3.984 3.960 0.000 0.000 0.249 78 G C -0.312 174.588 174.900 0.001 0.000 1.288 78 G CA -0.062 45.038 45.100 0.000 0.000 0.887 78 G HN 1.006 nan 8.290 nan 0.000 0.524 79 D N 0.137 120.535 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 0.000 0.000 0.233 79 D C 0.329 176.630 176.300 0.001 0.000 1.149 79 D CA 1.573 55.571 54.000 -0.003 0.000 0.682 79 D CB -1.039 39.761 40.800 -0.001 0.000 1.068 79 D HN 0.360 nan 8.370 nan 0.000 0.429 80 S N -0.869 114.831 115.700 -0.000 0.000 2.632 80 S HA 0.534 5.004 4.470 0.000 0.000 0.289 80 S C 0.063 174.659 174.600 -0.008 0.000 1.115 80 S CA -0.751 57.455 58.200 0.010 0.000 0.889 80 S CB 3.062 66.277 63.200 0.026 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.418 123.334 119.914 0.004 0.000 2.322 81 V HA 0.250 4.370 4.120 0.000 0.000 0.258 81 V C -0.078 175.976 176.094 -0.068 0.000 1.074 81 V CA -0.620 61.640 62.300 -0.067 0.000 0.909 81 V CB -0.275 31.519 31.823 -0.048 0.000 1.090 81 V HN 0.677 nan 8.190 nan 0.000 0.486 82 N N 4.052 122.682 118.700 -0.117 0.000 2.422 82 N HA 0.275 5.015 4.740 0.000 0.000 0.264 82 N C -0.953 174.444 175.510 -0.187 0.000 1.063 82 N CA -0.166 52.853 53.050 -0.051 0.000 0.959 82 N CB 1.298 39.768 38.487 -0.028 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.696 122.972 120.300 -0.040 0.000 2.518 83 Y HA 0.266 4.816 4.550 -0.000 0.000 0.344 83 Y C 0.538 176.309 175.900 -0.215 0.000 0.982 83 Y CA -0.863 57.157 58.100 -0.134 0.000 1.234 83 Y CB 0.529 38.970 38.460 -0.033 0.000 1.114 83 Y HN 0.268 nan 8.280 nan 0.000 0.515 84 I N 4.043 124.435 120.570 -0.297 0.000 2.452 84 I HA 0.103 4.273 4.170 0.000 0.000 0.287 84 I C -0.009 175.752 176.117 -0.592 0.000 1.079 84 I CA -0.283 60.788 61.300 -0.381 0.000 1.387 84 I CB -0.469 37.227 38.000 -0.505 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.615 122.651 119.070 -0.057 0.000 2.529 85 H HA 0.688 5.244 4.556 0.000 0.000 0.348 85 H C -0.081 175.424 175.328 0.294 0.000 1.152 85 H CA -0.635 55.481 56.048 0.115 0.000 1.202 85 H CB 1.837 31.651 29.762 0.088 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.961 126.073 122.820 0.487 0.000 2.253 86 A HA 0.324 4.644 4.320 0.000 0.000 0.316 86 A C -0.610 177.077 177.584 0.173 0.000 1.327 86 A CA -0.890 51.338 52.037 0.319 0.000 0.917 86 A CB -0.060 19.157 19.000 0.362 0.000 1.162 86 A HN 0.728 nan 8.150 nan 0.000 0.535 87 N N 2.775 121.511 118.700 0.060 0.000 2.444 87 N HA 0.432 5.172 4.740 0.000 0.000 0.262 87 N C -1.065 174.411 175.510 -0.057 0.000 0.974 87 N CA -0.029 53.033 53.050 0.020 0.000 0.933 87 N CB 1.687 40.185 38.487 0.017 0.000 1.137 87 N HN 0.553 nan 8.380 nan 0.000 0.498 88 I N 1.033 121.586 120.570 -0.029 0.000 2.355 88 I HA 0.190 4.360 4.170 0.000 0.000 0.288 88 I C -0.315 175.789 176.117 -0.022 0.000 0.999 88 I CA -0.578 60.693 61.300 -0.048 0.000 1.163 88 I CB 1.349 39.342 38.000 -0.012 0.000 1.316 88 I HN 0.250 nan 8.210 nan 0.000 0.454 89 D N 6.328 126.708 120.400 -0.034 0.000 2.440 89 D HA 0.340 4.980 4.640 0.000 0.000 0.252 89 D C 0.600 176.889 176.300 -0.019 0.000 1.180 89 D CA -0.405 53.582 54.000 -0.022 0.000 0.894 89 D CB 1.385 42.171 40.800 -0.024 0.000 1.111 89 D HN 0.400 nan 8.370 nan 0.000 0.544 90 L N 2.049 123.268 121.223 -0.008 0.000 2.191 90 L HA -0.089 4.251 4.340 0.000 0.000 0.212 90 L C 2.407 179.276 176.870 -0.002 0.000 1.103 90 L CA 1.525 56.364 54.840 -0.001 0.000 0.769 90 L CB -0.580 41.484 42.059 0.009 0.000 0.908 90 L HN 0.509 nan 8.230 nan 0.000 0.438 91 T N -3.822 110.728 114.554 -0.006 0.000 2.867 91 T HA -0.153 4.197 4.350 0.000 0.000 0.268 91 T C 1.280 175.976 174.700 -0.007 0.000 1.057 91 T CA 0.536 62.633 62.100 -0.005 0.000 1.136 91 T CB -0.192 68.672 68.868 -0.007 0.000 0.874 91 T HN 0.144 nan 8.240 nan 0.000 0.466 92 Q N 1.763 121.556 119.800 -0.011 0.000 3.026 92 Q HA 0.188 4.528 4.340 0.000 0.000 0.258 92 Q C 1.232 177.225 176.000 -0.013 0.000 1.388 92 Q CA 0.082 55.877 55.803 -0.014 0.000 1.000 92 Q CB 0.268 28.993 28.738 -0.020 0.000 1.634 92 Q HN 0.434 nan 8.270 nan 0.000 0.571 93 T N 0.372 114.923 114.554 -0.006 0.000 2.803 93 T HA -0.170 4.180 4.350 0.000 0.000 0.269 93 T C 1.545 176.243 174.700 -0.003 0.000 1.052 93 T CA 1.568 63.667 62.100 -0.002 0.000 1.136 93 T CB 0.386 69.256 68.868 0.003 0.000 0.864 93 T HN 0.589 nan 8.240 nan 0.000 0.467 94 A N 1.278 124.095 122.820 -0.005 0.000 1.872 94 A HA 0.088 4.408 4.320 0.000 0.000 0.214 94 A C 1.221 178.798 177.584 -0.011 0.000 1.187 94 A CA 0.864 52.898 52.037 -0.005 0.000 0.614 94 A CB 0.018 19.015 19.000 -0.004 0.000 0.826 94 A HN 0.550 nan 8.150 nan 0.000 0.442 95 N N -0.644 118.044 118.700 -0.020 0.000 2.690 95 N HA 0.255 4.995 4.740 0.000 0.000 0.255 95 N C -2.570 172.908 175.510 -0.053 0.000 1.195 95 N CA -0.875 52.154 53.050 -0.036 0.000 0.790 95 N CB 1.723 40.191 38.487 -0.032 0.000 1.216 95 N HN 0.074 nan 8.380 nan 0.000 0.528 96 P HA -0.017 nan 4.420 nan 0.000 0.218 96 P C 0.496 177.716 177.300 -0.133 0.000 1.152 96 P CA 0.722 63.776 63.100 -0.076 0.000 0.826 96 P CB 0.568 32.235 31.700 -0.056 0.000 0.790 97 V N 0.891 120.675 119.914 -0.216 0.000 2.465 97 V HA 0.385 4.505 4.120 0.000 0.000 0.279 97 V C 0.358 176.311 176.094 -0.236 0.000 1.045 97 V CA -0.226 61.857 62.300 -0.361 0.000 0.938 97 V CB 0.982 32.315 31.823 -0.817 0.000 0.986 97 V HN 0.150 nan 8.190 nan 0.000 0.467 98 S N 5.344 120.939 115.700 -0.176 0.000 2.549 98 S HA 0.810 5.280 4.470 0.000 0.000 0.280 98 S C -1.117 173.470 174.600 -0.022 0.000 1.109 98 S CA -0.886 57.268 58.200 -0.076 0.000 0.905 98 S CB 1.629 64.806 63.200 -0.040 0.000 1.081 98 S HN 0.428 nan 8.310 nan 0.000 0.477 99 L N 2.278 123.524 121.223 0.039 0.000 2.334 99 L HA 0.829 5.169 4.340 0.000 0.000 0.272 99 L C -0.158 176.784 176.870 0.121 0.000 1.020 99 L CA -0.585 54.330 54.840 0.124 0.000 0.812 99 L CB 2.081 44.246 42.059 0.176 0.000 1.264 99 L HN 1.028 nan 8.230 nan 0.000 0.439 100 S N 0.755 116.549 115.700 0.156 0.000 2.566 100 S HA 0.735 5.205 4.470 0.000 0.000 0.273 100 S C -0.856 173.839 174.600 0.159 0.000 1.157 100 S CA -0.825 57.454 58.200 0.131 0.000 0.938 100 S CB 1.780 65.040 63.200 0.099 0.000 1.087 100 S HN 0.721 nan 8.310 nan 0.000 0.474 101 A N 2.676 125.569 122.820 0.121 0.000 2.269 101 A HA 0.707 5.027 4.320 0.000 0.000 0.302 101 A C 0.085 177.750 177.584 0.135 0.000 1.266 101 A CA -0.443 51.661 52.037 0.112 0.000 0.894 101 A CB 0.130 19.172 19.000 0.071 0.000 1.147 101 A HN 0.857 nan 8.150 nan 0.000 0.537 102 E N 0.696 121.022 120.200 0.210 0.000 2.299 102 E HA 0.395 4.745 4.350 0.000 0.000 0.260 102 E C 0.991 177.721 176.600 0.217 0.000 0.944 102 E CA -0.083 56.428 56.400 0.186 0.000 0.815 102 E CB 1.453 31.248 29.700 0.159 0.000 1.252 102 E HN 0.710 nan 8.360 nan 0.000 0.418 103 T N -1.506 113.128 114.554 0.133 0.000 2.777 103 T HA 0.060 4.410 4.350 0.000 0.000 0.266 103 T C 0.754 175.523 174.700 0.115 0.000 1.040 103 T CA 0.710 62.885 62.100 0.124 0.000 1.141 103 T CB 0.063 68.962 68.868 0.051 0.000 0.868 103 T HN 0.404 nan 8.240 nan 0.000 0.444 104 A N 0.753 123.529 122.820 -0.073 0.000 2.532 104 A HA 0.638 4.958 4.320 0.000 0.000 0.290 104 A C -0.692 176.570 177.584 -0.536 0.000 1.143 104 A CA -0.880 50.853 52.037 -0.506 0.000 0.728 104 A CB 0.881 19.706 19.000 -0.291 0.000 1.317 104 A HN 0.151 nan 8.150 nan 0.000 0.414 105 N N 1.742 119.955 118.700 -0.812 0.000 2.434 105 N HA 0.014 4.754 4.740 0.000 0.000 0.273 105 N C -0.675 174.839 175.510 0.006 0.000 1.210 105 N CA 0.070 52.992 53.050 -0.214 0.000 0.992 105 N CB -0.253 38.124 38.487 -0.184 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.431 120.191 118.700 0.100 0.000 2.575 106 N HA 0.019 4.759 4.740 0.000 0.000 0.275 106 N C -0.588 174.899 175.510 -0.039 0.000 1.202 106 N CA -0.019 52.971 53.050 -0.099 0.000 0.945 106 N CB 0.214 38.535 38.487 -0.277 0.000 1.247 106 N HN 0.233 nan 8.380 nan 0.000 0.510 107 S N 1.527 117.303 115.700 0.126 0.000 2.488 107 S HA 0.017 4.487 4.470 0.000 0.000 0.278 107 S C 1.441 176.081 174.600 0.066 0.000 1.259 107 S CA -0.523 57.760 58.200 0.138 0.000 1.061 107 S CB 0.550 63.846 63.200 0.159 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.688 121.420 118.700 0.055 0.000 2.387 108 N HA 0.148 4.888 4.740 0.000 0.000 0.176 108 N C 1.058 176.593 175.510 0.041 0.000 1.022 108 N CA 0.634 53.700 53.050 0.028 0.000 0.883 108 N CB -0.600 37.888 38.487 0.001 0.000 1.019 108 N HN 0.759 nan 8.380 nan 0.000 0.435 109 G N -0.198 108.648 108.800 0.077 0.000 2.212 109 G HA2 -0.223 3.737 3.960 0.000 0.000 0.255 109 G HA3 -0.223 3.737 3.960 0.000 0.000 0.255 109 G C -0.429 174.468 174.900 -0.004 0.000 1.062 109 G CA 0.194 45.360 45.100 0.110 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.976 120.851 119.914 -0.064 0.000 2.529 110 V HA 0.152 4.272 4.120 0.000 0.000 0.292 110 V C 0.918 176.720 176.094 -0.487 0.000 1.028 110 V CA -0.020 62.171 62.300 -0.182 0.000 1.074 110 V CB 1.497 33.262 31.823 -0.097 0.000 0.958 110 V HN 0.420 nan 8.190 nan 0.000 0.481 111 D N 5.044 125.065 120.400 -0.631 0.000 2.455 111 D HA 0.079 4.719 4.640 0.000 0.000 0.234 111 D C 1.223 177.253 176.300 -0.451 0.000 1.224 111 D CA -0.122 53.282 54.000 -0.994 0.000 0.999 111 D CB 0.486 40.953 40.800 -0.556 0.000 1.072 111 D HN 0.611 nan 8.370 nan 0.000 0.514 112 I N 0.379 120.761 120.570 -0.314 0.000 2.439 112 I HA -0.127 4.043 4.170 0.000 0.000 0.251 112 I C 1.563 177.691 176.117 0.017 0.000 1.139 112 I CA 0.389 61.653 61.300 -0.059 0.000 1.438 112 I CB -0.165 37.852 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.826 120.586 118.700 0.100 0.000 2.216 113 N HA -0.100 4.640 4.740 0.000 0.000 0.183 113 N C 1.421 176.964 175.510 0.056 0.000 1.017 113 N CA 1.337 54.455 53.050 0.113 0.000 0.861 113 N CB -0.367 38.235 38.487 0.192 0.000 0.986 113 N HN 0.573 nan 8.380 nan 0.000 0.428 114 N N -0.127 118.594 118.700 0.034 0.000 2.436 114 N HA 0.045 4.785 4.740 0.000 0.000 0.178 114 N C 1.155 176.662 175.510 -0.006 0.000 1.026 114 N CA 0.482 53.544 53.050 0.019 0.000 0.880 114 N CB 0.564 39.067 38.487 0.026 0.000 1.061 114 N HN 0.107 nan 8.380 nan 0.000 0.434 115 G N -0.087 108.689 108.800 -0.040 0.000 3.107 115 G HA2 0.545 4.505 3.960 0.000 0.000 0.232 115 G HA3 0.545 4.505 3.960 0.000 0.000 0.232 115 G C -0.498 174.376 174.900 -0.042 0.000 1.339 115 G CA -0.194 44.882 45.100 -0.041 0.000 1.033 115 G HN 0.036 nan 8.290 nan 0.000 0.567 116 S N -1.860 113.816 115.700 -0.040 0.000 2.738 116 S HA 0.862 5.332 4.470 0.000 0.000 0.284 116 S C 0.424 174.996 174.600 -0.046 0.000 1.146 116 S CA 0.432 58.612 58.200 -0.033 0.000 0.997 116 S CB 1.171 64.358 63.200 -0.022 0.000 1.081 116 S HN 2.083 nan 8.310 nan 0.000 0.553 117 G N -0.796 107.984 108.800 -0.035 0.000 2.462 117 G HA2 0.024 3.984 3.960 0.000 0.000 0.685 117 G HA3 0.024 3.984 3.960 0.000 0.000 0.685 117 G C -1.570 173.313 174.900 -0.029 0.000 1.295 117 G CA -0.740 44.339 45.100 -0.036 0.000 0.941 117 G HN 0.840 nan 8.290 nan 0.000 0.554 118 V N 0.651 120.549 119.914 -0.026 0.000 2.370 118 V HA 0.603 4.723 4.120 0.000 0.000 0.283 118 V C 0.363 176.453 176.094 -0.008 0.000 1.023 118 V CA -0.631 61.660 62.300 -0.016 0.000 0.857 118 V CB 1.286 33.098 31.823 -0.018 0.000 0.985 118 V HN 0.999 nan 8.190 nan 0.000 0.443 119 L N 6.432 127.663 121.223 0.014 0.000 2.290 119 L HA 0.490 4.830 4.340 0.000 0.000 0.284 119 L C -0.070 176.843 176.870 0.072 0.000 1.078 119 L CA 0.349 55.219 54.840 0.050 0.000 0.815 119 L CB 0.497 42.616 42.059 0.101 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.485 124.933 120.400 0.081 0.000 2.292 120 K HA 0.731 5.051 4.320 0.000 0.000 0.257 120 K C -1.692 175.030 176.600 0.203 0.000 0.940 120 K CA -0.790 55.565 56.287 0.113 0.000 0.811 120 K CB 2.553 35.057 32.500 0.007 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.485 123.587 119.914 0.313 0.000 2.697 121 V HA 0.153 4.273 4.120 0.000 0.000 0.300 121 V C -1.092 175.182 176.094 0.299 0.000 1.115 121 V CA -0.831 61.650 62.300 0.302 0.000 0.912 121 V CB 1.387 33.344 31.823 0.222 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 7.006 126.375 119.300 0.115 0.000 2.593 122 C HA 0.558 5.018 4.460 0.000 0.000 0.409 122 C C 1.224 176.217 174.990 0.004 0.000 1.304 122 C CA 0.421 59.291 59.018 -0.247 0.000 2.007 122 C CB -0.350 27.161 27.740 -0.381 0.000 2.614 122 C HN 0.978 nan 8.230 nan 0.000 0.585 123 F N 1.359 121.248 119.950 -0.101 0.000 2.784 123 F HA 0.504 5.031 4.527 0.000 0.000 0.316 123 F C 0.089 175.854 175.800 -0.057 0.000 1.026 123 F CA -0.298 57.663 58.000 -0.067 0.000 1.188 123 F CB -0.080 38.874 39.000 -0.078 0.000 0.999 123 F HN 0.361 nan 8.300 nan 0.000 0.605 124 D N 0.855 120.918 120.400 -0.561 0.000 2.819 124 D HA 0.521 5.161 4.640 0.000 0.000 0.232 124 D C -1.215 174.881 176.300 -0.341 0.000 1.160 124 D CA -0.312 53.493 54.000 -0.324 0.000 0.858 124 D CB 2.760 43.428 40.800 -0.221 0.000 1.610 124 D HN 0.129 nan 8.370 nan 0.000 0.481 125 I N 2.335 122.749 120.570 -0.259 0.000 2.390 125 I HA 0.287 4.457 4.170 0.000 0.000 0.283 125 I C -0.469 175.489 176.117 -0.265 0.000 1.016 125 I CA -0.839 60.239 61.300 -0.371 0.000 1.151 125 I CB 1.788 39.538 38.000 -0.417 0.000 1.293 125 I HN -0.018 nan 8.210 nan 0.000 0.458 126 V N 5.179 124.945 119.914 -0.247 0.000 2.333 126 V HA 0.296 4.416 4.120 0.000 0.000 0.274 126 V C 0.292 176.295 176.094 -0.151 0.000 1.028 126 V CA -0.371 61.833 62.300 -0.160 0.000 0.851 126 V CB 1.323 33.076 31.823 -0.116 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.179 118.659 114.554 -0.123 0.000 2.743 127 T HA 0.514 4.864 4.350 0.000 0.000 0.293 127 T C 0.394 175.055 174.700 -0.065 0.000 0.945 127 T CA -0.376 61.667 62.100 -0.094 0.000 1.030 127 T CB 0.974 69.792 68.868 -0.083 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.099 114.425 114.554 -0.049 0.000 2.940 128 T HA 0.802 5.152 4.350 0.000 0.000 0.288 128 T C 0.352 175.037 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.214 62.100 -0.036 0.000 1.018 128 T CB 1.699 70.548 68.868 -0.031 0.000 1.151 128 T HN 0.557 nan 8.240 nan 0.000 0.529 129 S N -0.349 115.338 115.700 -0.021 0.000 2.786 129 S HA 0.691 5.161 4.470 0.000 0.000 0.302 129 S C 1.608 176.201 174.600 -0.011 0.000 1.080 129 S CA -0.292 57.899 58.200 -0.015 0.000 0.925 129 S CB 0.528 63.719 63.200 -0.015 0.000 1.325 129 S HN 1.084 nan 8.310 nan 0.000 0.576 130 G N 0.144 108.939 108.800 -0.009 0.000 2.430 130 G HA2 0.043 4.003 3.960 0.000 0.000 0.216 130 G HA3 0.043 4.003 3.960 0.000 0.000 0.216 130 G C 1.320 176.216 174.900 -0.007 0.000 1.146 130 G CA 1.277 46.374 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.319 112.230 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 0.000 0.000 0.243 131 T C 1.374 176.066 174.700 -0.013 0.000 1.024 131 T CA 1.105 63.199 62.100 -0.010 0.000 1.158 131 T CB 0.211 69.073 68.868 -0.010 0.000 0.867 131 T HN 0.395 nan 8.240 nan 0.000 0.429 132 G N 0.697 109.487 108.800 -0.017 0.000 3.107 132 G HA2 0.565 4.525 3.960 0.000 0.000 0.233 132 G HA3 0.565 4.525 3.960 0.000 0.000 0.233 132 G C -1.404 173.479 174.900 -0.028 0.000 1.168 132 G CA -0.450 44.636 45.100 -0.022 0.000 0.801 132 G HN 0.342 nan 8.290 nan 0.000 0.605 133 V N 1.191 121.084 119.914 -0.035 0.000 2.509 133 V HA 0.386 4.506 4.120 0.000 0.000 0.284 133 V C 1.435 177.506 176.094 -0.039 0.000 1.047 133 V CA 0.472 62.746 62.300 -0.043 0.000 0.952 133 V CB 1.067 32.856 31.823 -0.056 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.469 134 T N 0.156 114.686 114.554 -0.040 0.000 2.988 134 T HA 0.158 4.508 4.350 0.000 0.000 0.240 134 T C 0.663 175.340 174.700 -0.038 0.000 1.014 134 T CA 0.592 62.672 62.100 -0.035 0.000 1.155 134 T CB 0.233 69.083 68.868 -0.030 0.000 0.872 134 T HN 0.793 nan 8.240 nan 0.000 0.440 135 S N 0.080 115.751 115.700 -0.048 0.000 2.556 135 S HA 0.646 5.116 4.470 0.000 0.000 0.271 135 S C -1.306 173.255 174.600 -0.065 0.000 1.135 135 S CA -0.821 57.349 58.200 -0.050 0.000 0.858 135 S CB 2.091 65.264 63.200 -0.045 0.000 1.114 135 S HN 0.268 nan 8.310 nan 0.000 0.468 136 T N 1.879 116.396 114.554 -0.061 0.000 2.879 136 T HA 0.575 4.925 4.350 0.000 0.000 0.290 136 T C -1.097 173.568 174.700 -0.058 0.000 0.993 136 T CA -0.704 61.355 62.100 -0.068 0.000 0.975 136 T CB 1.377 70.210 68.868 -0.058 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.156 124.512 120.400 -0.074 0.000 2.502 137 K HA 0.511 4.831 4.320 0.000 0.000 0.254 137 K C -2.931 173.634 176.600 -0.058 0.000 0.947 137 K CA -2.223 54.028 56.287 -0.060 0.000 0.834 137 K CB 1.525 33.985 32.500 -0.067 0.000 1.112 137 K HN 0.237 nan 8.250 nan 0.000 0.427 138 P HA 0.172 nan 4.420 nan 0.000 0.281 138 P C -0.144 177.152 177.300 -0.006 0.000 1.249 138 P CA -0.648 62.450 63.100 -0.004 0.000 0.810 138 P CB 0.614 32.329 31.700 0.025 0.000 1.008 139 I N 1.640 122.215 120.570 0.009 0.000 2.692 139 I HA 0.011 4.181 4.170 0.000 0.000 0.284 139 I C 1.041 177.173 176.117 0.024 0.000 1.159 139 I CA -0.178 61.135 61.300 0.021 0.000 1.423 139 I CB 0.709 38.730 38.000 0.036 0.000 1.380 139 I HN 0.125 nan 8.210 nan 0.000 0.580 140 V N 7.216 127.141 119.914 0.020 0.000 2.763 140 V HA -0.054 4.066 4.120 0.000 0.000 0.306 140 V C 0.476 176.578 176.094 0.012 0.000 1.059 140 V CA 0.023 62.330 62.300 0.012 0.000 1.138 140 V CB 0.734 32.564 31.823 0.012 0.000 0.940 140 V HN 0.723 nan 8.190 nan 0.000 0.489 141 Q N 4.214 124.014 119.800 -0.000 0.000 2.509 141 Q HA 0.280 4.620 4.340 0.000 0.000 0.230 141 Q C -0.254 175.742 176.000 -0.006 0.000 1.089 141 Q CA -0.276 55.523 55.803 -0.006 0.000 0.901 141 Q CB 0.864 29.588 28.738 -0.023 0.000 1.208 141 Q HN 0.791 nan 8.270 nan 0.000 0.529 142 T N 1.525 116.080 114.554 0.001 0.000 2.817 142 T HA 0.100 4.450 4.350 0.000 0.000 0.295 142 T C 0.288 174.985 174.700 -0.006 0.000 0.958 142 T CA 0.128 62.229 62.100 0.001 0.000 1.157 142 T CB 0.411 69.285 68.868 0.009 0.000 0.898 142 T HN 0.262 nan 8.240 nan 0.000 0.536 143 S N 3.378 119.074 115.700 -0.006 0.000 2.475 143 S HA 0.246 4.716 4.470 0.000 0.000 0.249 143 S C 0.397 174.993 174.600 -0.006 0.000 1.298 143 S CA -0.815 57.380 58.200 -0.009 0.000 1.125 143 S CB 0.409 63.602 63.200 -0.011 0.000 1.054 143 S HN 0.696 nan 8.310 nan 0.000 0.484 144 T N 4.516 119.067 114.554 -0.005 0.000 2.752 144 T HA 0.402 4.752 4.350 0.000 0.000 0.295 144 T C -0.019 174.680 174.700 -0.003 0.000 0.923 144 T CA 0.032 62.132 62.100 -0.001 0.000 1.112 144 T CB -0.118 68.751 68.868 0.001 0.000 0.884 144 T HN 0.338 nan 8.240 nan 0.000 0.525 145 L N 2.328 123.550 121.223 -0.001 0.000 2.309 145 L HA 0.493 4.833 4.340 0.000 0.000 0.261 145 L C 1.089 177.959 176.870 -0.000 0.000 1.021 145 L CA -0.868 53.970 54.840 -0.002 0.000 0.823 145 L CB 1.986 44.042 42.059 -0.004 0.000 1.366 145 L HN 0.413 nan 8.230 nan 0.000 0.423 146 D N -0.551 119.848 120.400 -0.000 0.000 2.320 146 D HA 0.053 4.693 4.640 0.000 0.000 0.228 146 D C 0.094 176.393 176.300 -0.001 0.000 0.978 146 D CA 0.802 54.802 54.000 0.001 0.000 0.905 146 D CB 0.850 41.651 40.800 0.002 0.000 1.051 146 D HN 0.300 nan 8.370 nan 0.000 0.471 147 S N -0.679 115.019 115.700 -0.003 0.000 2.541 147 S HA 0.645 5.115 4.470 0.000 0.000 0.280 147 S C -1.107 173.489 174.600 -0.006 0.000 1.112 147 S CA -0.709 57.488 58.200 -0.005 0.000 0.925 147 S CB 0.800 63.997 63.200 -0.004 0.000 1.067 147 S HN 0.104 nan 8.310 nan 0.000 0.479 148 I N 2.850 123.416 120.570 -0.008 0.000 2.509 148 I HA 0.403 4.573 4.170 0.000 0.000 0.293 148 I C -0.348 175.763 176.117 -0.010 0.000 1.020 148 I CA -0.522 60.773 61.300 -0.009 0.000 1.088 148 I CB 2.424 40.419 38.000 -0.009 0.000 1.267 148 I HN 0.515 nan 8.210 nan 0.000 0.430 149 S N 4.846 120.540 115.700 -0.010 0.000 2.150 149 S HA 0.301 4.771 4.470 0.000 0.000 0.171 149 S C -0.430 174.164 174.600 -0.011 0.000 1.620 149 S CA -0.359 57.834 58.200 -0.011 0.000 1.190 149 S CB 0.871 64.066 63.200 -0.010 0.000 1.102 149 S HN 0.363 nan 8.310 nan 0.000 0.464 150 V N 2.798 122.705 119.914 -0.012 0.000 2.612 150 V HA 0.404 4.524 4.120 0.000 0.000 0.301 150 V C 0.379 176.465 176.094 -0.013 0.000 1.046 150 V CA -0.509 61.784 62.300 -0.012 0.000 0.946 150 V CB 1.577 33.393 31.823 -0.011 0.000 1.003 150 V HN 0.634 nan 8.190 nan 0.000 0.459 151 N N 2.814 121.507 118.700 -0.012 0.000 2.245 151 N HA 0.095 4.835 4.740 0.000 0.000 0.185 151 N C -0.361 175.141 175.510 -0.012 0.000 1.036 151 N CA 0.803 53.846 53.050 -0.012 0.000 0.857 151 N CB 0.270 38.750 38.487 -0.011 0.000 1.015 151 N HN 0.730 nan 8.380 nan 0.000 0.436 152 D N -0.577 119.816 120.400 -0.011 0.000 2.490 152 D HA 0.499 5.139 4.640 0.000 0.000 0.232 152 D C -0.794 175.500 176.300 -0.010 0.000 1.053 152 D CA -0.371 53.623 54.000 -0.011 0.000 0.914 152 D CB 2.715 43.509 40.800 -0.009 0.000 1.431 152 D HN -0.092 nan 8.370 nan 0.000 0.483 153 M N 0.587 120.181 119.600 -0.010 0.000 2.421 153 M HA 0.456 4.936 4.480 0.000 0.000 0.287 153 M C -1.816 174.479 176.300 -0.008 0.000 1.183 153 M CA -0.279 55.015 55.300 -0.009 0.000 0.916 153 M CB 2.297 34.891 32.600 -0.010 0.000 1.701 153 M HN 0.350 nan 8.290 nan 0.000 0.470 154 T N 3.333 117.882 114.554 -0.008 0.000 2.847 154 T HA 0.597 4.947 4.350 0.000 0.000 0.291 154 T C -0.967 173.729 174.700 -0.007 0.000 0.998 154 T CA -0.588 61.508 62.100 -0.007 0.000 0.967 154 T CB 1.343 70.207 68.868 -0.007 0.000 0.954 154 T HN 0.421 nan 8.240 nan 0.000 0.441 155 V N 3.193 123.104 119.914 -0.006 0.000 2.459 155 V HA 0.390 4.510 4.120 0.000 0.000 0.295 155 V C 1.175 177.266 176.094 -0.005 0.000 1.029 155 V CA -0.566 61.730 62.300 -0.006 0.000 0.874 155 V CB 1.726 33.546 31.823 -0.005 0.000 0.985 155 V HN 1.063 nan 8.190 nan 0.000 0.438 156 S N 2.355 118.052 115.700 -0.006 0.000 2.503 156 S HA 0.210 4.680 4.470 0.000 0.000 0.215 156 S C 1.073 175.671 174.600 -0.004 0.000 1.003 156 S CA 0.423 58.619 58.200 -0.005 0.000 0.910 156 S CB 0.548 63.744 63.200 -0.007 0.000 0.790 156 S HN 0.860 nan 8.310 nan 0.000 0.514 157 G N 0.801 109.599 108.800 -0.004 0.000 2.727 157 G HA2 0.654 4.614 3.960 0.000 0.000 0.212 157 G HA3 0.654 4.614 3.960 0.000 0.000 0.212 157 G C -0.501 174.398 174.900 -0.001 0.000 2.076 157 G CA -0.172 44.927 45.100 -0.002 0.000 0.744 157 G HN 0.429 nan 8.290 nan 0.000 0.775 158 S N -1.047 114.653 115.700 -0.000 0.000 2.570 158 S HA 0.557 5.027 4.470 0.000 0.000 0.270 158 S C -1.339 173.261 174.600 0.000 0.000 1.149 158 S CA -0.421 57.779 58.200 0.001 0.000 0.837 158 S CB 1.791 64.993 63.200 0.002 0.000 1.124 158 S HN 0.396 nan 8.310 nan 0.000 0.465 159 I N 1.857 122.427 120.570 -0.000 0.000 2.339 159 I HA 0.335 4.505 4.170 0.000 0.000 0.290 159 I C -0.732 175.385 176.117 0.000 0.000 0.994 159 I CA -0.533 60.766 61.300 -0.001 0.000 1.191 159 I CB 1.438 39.436 38.000 -0.003 0.000 1.343 159 I HN 0.512 nan 8.210 nan 0.000 0.458 160 D N 6.607 127.007 120.400 0.001 0.000 2.316 160 D HA 0.384 5.024 4.640 0.000 0.000 0.245 160 D C -0.532 175.768 176.300 -0.000 0.000 1.171 160 D CA -0.212 53.789 54.000 0.002 0.000 0.856 160 D CB 1.047 41.850 40.800 0.004 0.000 1.090 160 D HN 0.306 nan 8.370 nan 0.000 0.476 161 V N 2.026 121.939 119.914 -0.001 0.000 2.667 161 V HA 0.732 4.852 4.120 0.000 0.000 0.308 161 V C -2.419 173.672 176.094 -0.006 0.000 1.048 161 V CA -2.320 59.976 62.300 -0.006 0.000 0.928 161 V CB 1.302 33.119 31.823 -0.010 0.000 1.004 161 V HN 0.406 nan 8.190 nan 0.000 0.444 162 P HA 0.286 nan 4.420 nan 0.000 0.265 162 P C -0.620 176.672 177.300 -0.013 0.000 1.222 162 P CA 0.099 63.194 63.100 -0.009 0.000 0.767 162 P CB 0.630 32.321 31.700 -0.015 0.000 0.801 163 V N 5.094 125.011 119.914 0.004 0.000 2.394 163 V HA 0.324 4.444 4.120 0.000 0.000 0.282 163 V C 0.119 176.237 176.094 0.040 0.000 1.031 163 V CA -0.332 61.977 62.300 0.016 0.000 0.881 163 V CB 1.310 33.148 31.823 0.026 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.416 122.252 119.800 0.060 0.000 2.340 164 Q HA 0.662 5.002 4.340 0.000 0.000 0.268 164 Q C -0.241 175.969 176.000 0.350 0.000 1.031 164 Q CA -0.396 55.503 55.803 0.161 0.000 0.804 164 Q CB 2.323 31.107 28.738 0.077 0.000 1.286 164 Q HN 0.959 nan 8.270 nan 0.000 0.448 165 T N -0.311 114.426 114.554 0.306 0.000 2.856 165 T HA 0.831 5.181 4.350 0.000 0.000 0.283 165 T C -1.036 173.685 174.700 0.035 0.000 1.008 165 T CA -0.848 61.375 62.100 0.205 0.000 0.997 165 T CB 1.199 70.129 68.868 0.103 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.528 122.621 121.223 -0.217 0.000 2.482 166 L HA 0.668 5.008 4.340 0.000 0.000 0.263 166 L C -0.959 175.769 176.870 -0.236 0.000 0.957 166 L CA -0.215 54.389 54.840 -0.395 0.000 0.836 166 L CB 2.642 44.057 42.059 -1.072 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.912 118.385 114.554 -0.135 0.000 2.842 167 T HA 0.543 4.893 4.350 0.000 0.000 0.308 167 T C -0.713 173.960 174.700 -0.046 0.000 1.041 167 T CA -0.338 61.727 62.100 -0.058 0.000 0.964 167 T CB 1.055 69.909 68.868 -0.023 0.000 0.972 167 T HN 0.299 nan 8.240 nan 0.000 0.460 168 V N 3.904 123.798 119.914 -0.032 0.000 2.370 168 V HA 0.281 4.401 4.120 0.000 0.000 0.279 168 V C 0.298 176.417 176.094 0.042 0.000 1.029 168 V CA -0.790 61.511 62.300 0.002 0.000 0.870 168 V CB 1.417 33.238 31.823 -0.004 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.977 124.207 120.200 0.051 0.000 1.856 169 E HA 0.276 4.627 4.350 0.000 0.000 0.263 169 E C 1.221 177.868 176.600 0.079 0.000 1.137 169 E CA -0.008 56.430 56.400 0.063 0.000 1.007 169 E CB 1.086 30.815 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.469 125.342 122.820 0.087 0.000 1.958 170 A HA -0.018 4.302 4.320 0.000 0.000 0.221 170 A C 1.221 178.859 177.584 0.091 0.000 1.178 170 A CA 1.589 53.684 52.037 0.095 0.000 0.642 170 A CB -0.394 18.672 19.000 0.111 0.000 0.816 170 A HN 0.717 nan 8.150 nan 0.000 0.453 171 G N -3.172 105.670 108.800 0.069 0.000 2.479 171 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 171 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 171 G C -0.046 174.854 174.900 -0.000 0.000 1.295 171 G CA 0.157 45.283 45.100 0.043 0.000 0.922 171 G HN 1.015 nan 8.290 nan 0.000 0.582 172 N N -1.492 117.188 118.700 -0.034 0.000 2.857 172 N HA -0.057 4.683 4.740 0.000 0.000 0.242 172 N C 1.617 177.069 175.510 -0.097 0.000 0.983 172 N CA 3.378 56.370 53.050 -0.096 0.000 0.934 172 N CB -0.969 37.412 38.487 -0.176 0.000 1.115 172 N HN 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.761 107.013 108.800 -0.043 0.000 2.145 173 G HA2 -0.081 3.879 3.960 0.000 0.000 0.145 173 G HA3 -0.081 3.879 3.960 0.000 0.000 0.145 173 G C -0.578 174.333 174.900 0.018 0.000 1.017 173 G CA -0.112 44.976 45.100 -0.020 0.000 0.682 173 G HN 0.378 nan 8.290 nan 0.000 0.504 174 L N 0.762 122.011 121.223 0.043 0.000 2.317 174 L HA 0.861 5.201 4.340 0.000 0.000 0.281 174 L C -0.119 176.832 176.870 0.136 0.000 1.024 174 L CA -0.760 54.147 54.840 0.111 0.000 0.810 174 L CB 1.864 44.007 42.059 0.140 0.000 1.240 174 L HN 0.261 nan 8.230 nan 0.000 0.427 175 Q N 4.350 124.265 119.800 0.191 0.000 2.337 175 Q HA 0.616 4.956 4.340 0.000 0.000 0.270 175 Q C -1.999 174.124 176.000 0.204 0.000 1.043 175 Q CA -0.656 55.262 55.803 0.192 0.000 0.794 175 Q CB 1.696 30.568 28.738 0.223 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.170 124.465 121.223 0.120 0.000 2.343 176 L HA 0.403 4.743 4.340 0.000 0.000 0.278 176 L C -0.494 176.403 176.870 0.044 0.000 0.996 176 L CA -0.693 54.161 54.840 0.023 0.000 0.831 176 L CB 1.956 43.992 42.059 -0.038 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.419 124.268 119.800 0.082 0.000 2.465 177 Q HA 0.413 4.753 4.340 0.000 0.000 0.237 177 Q C -1.206 174.816 176.000 0.035 0.000 1.051 177 Q CA -0.668 55.202 55.803 0.111 0.000 0.874 177 Q CB 1.211 30.140 28.738 0.318 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.354 123.575 121.223 -0.004 0.000 2.312 178 L HA 0.436 4.776 4.340 0.000 0.000 0.281 178 L C 0.315 177.279 176.870 0.158 0.000 1.070 178 L CA 0.075 54.954 54.840 0.066 0.000 0.805 178 L CB 1.661 43.745 42.059 0.042 0.000 1.174 178 L HN 0.349 nan 8.230 nan 0.000 0.434 179 T N 2.518 117.181 114.554 0.182 0.000 3.068 179 T HA 0.222 4.572 4.350 0.000 0.000 0.364 179 T C -0.316 174.452 174.700 0.113 0.000 1.161 179 T CA -0.682 61.514 62.100 0.161 0.000 1.155 179 T CB 0.443 69.361 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.274 123.757 120.400 0.138 0.000 2.258 180 K HA 0.342 4.662 4.320 0.000 0.000 0.284 180 K C -0.487 176.068 176.600 -0.074 0.000 1.051 180 K CA -0.430 55.800 56.287 -0.094 0.000 0.923 180 K CB 0.487 32.708 32.500 -0.464 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.347 123.702 120.400 -0.075 0.000 2.397 181 K HA 0.122 4.442 4.320 0.000 0.000 0.253 181 K C -0.348 176.222 176.600 -0.050 0.000 0.932 181 K CA -0.767 55.493 56.287 -0.045 0.000 0.795 181 K CB 1.423 33.911 32.500 -0.021 0.000 1.159 181 K HN 0.817 nan 8.250 nan 0.000 0.424 182 N N 2.485 121.158 118.700 -0.045 0.000 2.753 182 N HA -0.248 4.492 4.740 0.000 0.000 0.251 182 N C -0.770 174.704 175.510 -0.061 0.000 1.097 182 N CA 1.203 54.228 53.050 -0.043 0.000 0.786 182 N CB -1.045 37.424 38.487 -0.030 0.000 1.137 182 N HN 0.964 nan 8.380 nan 0.000 0.566 183 N N -1.911 116.734 118.700 -0.092 0.000 2.741 183 N HA -0.257 4.483 4.740 0.000 0.000 0.250 183 N C -0.039 175.410 175.510 -0.100 0.000 1.115 183 N CA 1.454 54.431 53.050 -0.122 0.000 0.724 183 N CB -0.972 37.458 38.487 -0.095 0.000 1.090 183 N HN 0.777 nan 8.380 nan 0.000 0.558 184 D N -0.463 119.888 120.400 -0.080 0.000 3.093 184 D HA 0.169 4.809 4.640 0.000 0.000 0.206 184 D C -0.049 176.252 176.300 0.001 0.000 1.512 184 D CA -0.218 53.766 54.000 -0.025 0.000 1.420 184 D CB 0.082 40.870 40.800 -0.020 0.000 1.166 184 D HN 0.075 nan 8.370 nan 0.000 0.285 185 L N 2.404 123.649 121.223 0.038 0.000 2.360 185 L HA 0.487 4.827 4.340 0.000 0.000 0.276 185 L C -1.175 175.580 176.870 -0.192 0.000 1.121 185 L CA -0.012 54.815 54.840 -0.022 0.000 0.845 185 L CB 1.107 43.200 42.059 0.057 0.000 1.143 185 L HN 0.006 nan 8.230 nan 0.000 0.452 186 V N 6.853 126.527 119.914 -0.401 0.000 2.577 186 V HA 0.436 4.556 4.120 0.000 0.000 0.303 186 V C -0.087 175.833 176.094 -0.289 0.000 1.042 186 V CA -0.540 61.529 62.300 -0.384 0.000 0.872 186 V CB 1.594 33.077 31.823 -0.567 0.000 0.998 186 V HN 0.573 nan 8.190 nan 0.000 0.423 187 I N 4.864 125.369 120.570 -0.109 0.000 2.330 187 I HA 0.422 4.592 4.170 0.000 0.000 0.289 187 I C -0.434 175.669 176.117 -0.024 0.000 1.001 187 I CA -0.708 60.556 61.300 -0.060 0.000 1.193 187 I CB 1.800 39.771 38.000 -0.049 0.000 1.345 187 I HN 0.326 nan 8.210 nan 0.000 0.461 188 V N 6.997 126.887 119.914 -0.040 0.000 2.407 188 V HA 0.420 4.540 4.120 0.000 0.000 0.278 188 V C 0.197 176.115 176.094 -0.293 0.000 1.037 188 V CA -0.696 61.525 62.300 -0.132 0.000 0.900 188 V CB 1.234 32.969 31.823 -0.147 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.644 123.976 120.500 -0.281 0.000 2.338 189 R HA 0.557 4.897 4.340 0.000 0.000 0.317 189 R C -1.214 174.731 176.300 -0.591 0.000 0.968 189 R CA -0.369 55.499 56.100 -0.387 0.000 0.849 189 R CB 1.350 31.508 30.300 -0.237 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.339 123.030 119.950 -0.433 0.000 2.410 190 F HA 0.380 4.907 4.527 -0.000 0.000 0.348 190 F C -0.029 175.440 175.800 -0.553 0.000 1.106 190 F CA 0.065 57.899 58.000 -0.276 0.000 1.163 190 F CB 0.527 39.518 39.000 -0.014 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.505 120.610 119.950 0.259 0.000 2.626 191 F HA 0.761 5.288 4.527 -0.000 0.000 0.311 191 F C 0.479 176.361 175.800 0.136 0.000 1.088 191 F CA -0.984 57.113 58.000 0.163 0.000 0.949 191 F CB 1.633 40.692 39.000 0.099 0.000 1.322 191 F HN 0.732 nan 8.300 nan 0.000 0.461 192 G N 0.670 109.660 108.800 0.316 0.000 2.627 192 G HA2 0.146 4.106 3.960 0.000 0.000 0.214 192 G HA3 0.146 4.106 3.960 0.000 0.000 0.214 192 G C -1.289 173.688 174.900 0.128 0.000 1.331 192 G CA -0.672 44.534 45.100 0.177 0.000 0.891 192 G HN 0.878 nan 8.290 nan 0.000 0.539 193 S N -0.401 115.342 115.700 0.072 0.000 2.789 193 S HA 0.543 5.013 4.470 0.000 0.000 0.286 193 S C 0.065 174.656 174.600 -0.015 0.000 1.153 193 S CA -0.333 57.891 58.200 0.040 0.000 1.084 193 S CB 1.619 64.840 63.200 0.035 0.000 1.036 193 S HN 1.180 nan 8.310 nan 0.000 0.484 194 V N 3.768 123.650 119.914 -0.054 0.000 2.572 194 V HA 0.558 4.678 4.120 0.000 0.000 0.291 194 V C 0.454 176.433 176.094 -0.192 0.000 1.039 194 V CA -0.128 62.074 62.300 -0.163 0.000 1.055 194 V CB 0.823 32.463 31.823 -0.305 0.000 0.969 194 V HN 0.957 nan 8.190 nan 0.000 0.482 195 S N 2.515 118.084 115.700 -0.217 0.000 2.536 195 S HA 0.588 5.058 4.470 0.000 0.000 0.271 195 S C -0.584 173.870 174.600 -0.243 0.000 1.134 195 S CA -1.028 57.046 58.200 -0.209 0.000 0.897 195 S CB 1.247 64.364 63.200 -0.138 0.000 1.094 195 S HN 0.873 nan 8.310 nan 0.000 0.473 196 N N -0.255 118.293 118.700 -0.254 0.000 2.610 196 N HA -0.142 4.598 4.740 0.000 0.000 0.271 196 N C -1.259 174.047 175.510 -0.340 0.000 1.146 196 N CA 0.887 53.780 53.050 -0.262 0.000 0.711 196 N CB -1.243 37.127 38.487 -0.196 0.000 0.883 196 N HN 0.817 nan 8.380 nan 0.000 0.548 197 I N 0.098 120.402 120.570 -0.442 0.000 2.841 197 I HA 0.340 4.510 4.170 0.000 0.000 0.298 197 I C -1.084 174.719 176.117 -0.522 0.000 1.304 197 I CA -0.351 60.619 61.300 -0.549 0.000 1.019 197 I CB 2.021 39.559 38.000 -0.770 0.000 1.282 197 I HN 0.228 nan 8.210 nan 0.000 0.432 198 Q N 4.426 123.933 119.800 -0.488 0.000 2.297 198 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 198 Q C -1.034 174.992 176.000 0.043 0.000 1.045 198 Q CA -1.174 54.425 55.803 -0.340 0.000 0.861 198 Q CB 1.891 30.179 28.738 -0.751 0.000 1.344 198 Q HN 0.504 nan 8.270 nan 0.000 0.452 199 K N -0.276 120.212 120.400 0.146 0.000 2.412 199 K HA 0.329 4.649 4.320 0.000 0.000 0.281 199 K C 0.567 177.075 176.600 -0.154 0.000 1.027 199 K CA 0.467 56.814 56.287 0.099 0.000 0.989 199 K CB 0.250 32.817 32.500 0.112 0.000 0.935 199 K HN 0.825 nan 8.250 nan 0.000 0.475 200 G N 2.236 110.529 108.800 -0.846 0.000 2.179 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 200 G C -0.702 173.931 174.900 -0.446 0.000 0.977 200 G CA -0.028 44.322 45.100 -1.251 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.907 122.002 121.300 -0.342 0.000 2.313 201 W HA 0.669 5.330 4.660 0.000 0.000 0.328 201 W C 0.640 177.093 176.519 -0.110 0.000 1.197 201 W CA -0.713 56.535 57.345 -0.163 0.000 1.235 201 W CB 0.459 29.851 29.460 -0.113 0.000 1.158 201 W HN 0.209 nan 8.180 nan 0.000 0.578 202 N N 1.407 120.173 118.700 0.109 0.000 2.399 202 N HA 0.186 4.926 4.740 0.000 0.000 0.250 202 N C -0.208 175.380 175.510 0.130 0.000 1.272 202 N CA -0.132 52.965 53.050 0.078 0.000 0.928 202 N CB 0.426 38.948 38.487 0.058 0.000 1.158 202 N HN 0.109 nan 8.380 nan 0.000 0.463 203 M N 1.509 121.162 119.600 0.090 0.000 2.180 203 M HA 0.079 4.559 4.480 0.000 0.000 0.358 203 M C 1.393 177.778 176.300 0.141 0.000 1.233 203 M CA -0.050 55.307 55.300 0.096 0.000 1.114 203 M CB 0.982 33.627 32.600 0.075 0.000 1.594 203 M HN 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.464 118.230 115.700 0.111 0.000 2.368 204 S HA -0.047 4.423 4.470 0.000 0.000 0.225 204 S C 1.161 175.840 174.600 0.131 0.000 1.030 204 S CA 0.857 59.126 58.200 0.114 0.000 0.999 204 S CB -0.594 62.642 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.450 110.324 108.800 0.122 0.000 2.580 205 G HA2 0.414 4.374 3.960 0.000 0.000 0.225 205 G HA3 0.414 4.374 3.960 0.000 0.000 0.225 205 G C -0.217 174.804 174.900 0.202 0.000 1.521 205 G CA -0.088 45.087 45.100 0.125 0.000 1.068 205 G HN 0.421 nan 8.290 nan 0.000 0.564 206 T N -0.024 114.633 114.554 0.171 0.000 2.932 206 T HA 0.154 4.504 4.350 0.000 0.000 0.312 206 T C -0.686 174.214 174.700 0.334 0.000 1.071 206 T CA 0.195 62.420 62.100 0.208 0.000 1.128 206 T CB 0.725 69.666 68.868 0.122 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.058 122.376 121.300 0.030 0.000 2.436 207 W HA 0.492 5.152 4.660 -0.000 0.000 0.347 207 W C -0.379 176.161 176.519 0.034 0.000 1.136 207 W CA -1.213 56.155 57.345 0.037 0.000 1.286 207 W CB 0.484 29.968 29.460 0.039 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.304 123.339 119.914 0.202 0.000 2.572 208 V HA -0.056 4.064 4.120 0.000 0.000 0.291 208 V C -0.070 176.140 176.094 0.195 0.000 1.039 208 V CA -0.360 62.023 62.300 0.139 0.000 1.055 208 V CB -0.194 31.682 31.823 0.088 0.000 0.969 208 V HN 0.354 nan 8.190 nan 0.000 0.482 209 D N 3.126 123.624 120.400 0.164 0.000 2.400 209 D HA 0.116 4.756 4.640 0.000 0.000 0.238 209 D C 1.180 177.621 176.300 0.236 0.000 1.157 209 D CA -0.123 53.989 54.000 0.188 0.000 0.889 209 D CB 0.494 41.393 40.800 0.164 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.730 122.346 120.500 0.193 0.000 2.119 210 R HA -0.145 4.195 4.340 0.000 0.000 0.246 210 R C -0.847 175.553 176.300 0.166 0.000 1.146 210 R CA 1.446 57.645 56.100 0.165 0.000 0.962 210 R CB -0.754 29.619 30.300 0.122 0.000 0.863 210 R HN 0.423 nan 8.270 nan 0.000 0.442 211 P HA -0.082 nan 4.420 nan 0.000 0.226 211 P C 0.277 177.577 177.300 -0.001 0.000 1.153 211 P CA 1.178 64.328 63.100 0.083 0.000 0.777 211 P CB 0.085 31.829 31.700 0.073 0.000 0.794 212 F N -1.161 118.848 119.950 0.099 0.000 2.727 212 F HA 0.187 4.714 4.527 0.000 0.000 0.302 212 F C 1.196 177.105 175.800 0.181 0.000 1.097 212 F CA -0.338 57.744 58.000 0.136 0.000 1.330 212 F CB 0.064 39.141 39.000 0.127 0.000 1.084 212 F HN -0.387 nan 8.300 nan 0.000 0.578 213 R N 2.577 123.237 120.500 0.266 0.000 2.401 213 R HA 0.144 4.484 4.340 0.000 0.000 0.299 213 R C -2.297 174.108 176.300 0.175 0.000 1.064 213 R CA -1.491 54.722 56.100 0.187 0.000 1.000 213 R CB -0.066 30.322 30.300 0.147 0.000 0.973 213 R HN -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.093 nan 4.420 nan 0.000 0.276 214 P C -0.215 177.146 177.300 0.102 0.000 1.261 214 P CA -0.253 62.953 63.100 0.176 0.000 0.800 214 P CB 0.943 32.718 31.700 0.124 0.000 1.066 215 A N 0.623 123.504 122.820 0.103 0.000 1.929 215 A HA 0.280 4.600 4.320 0.000 0.000 0.216 215 A C 1.203 178.817 177.584 0.050 0.000 1.176 215 A CA 1.706 53.785 52.037 0.069 0.000 0.628 215 A CB -0.931 18.108 19.000 0.065 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.541 121.307 122.820 0.047 0.000 2.430 216 A HA 0.580 4.900 4.320 0.000 0.000 0.300 216 A C -0.264 177.317 177.584 -0.004 0.000 1.124 216 A CA -0.221 51.830 52.037 0.023 0.000 0.766 216 A CB 0.807 19.823 19.000 0.026 0.000 1.328 216 A HN 0.917 nan 8.150 nan 0.000 0.424 217 V N 2.088 121.991 119.914 -0.018 0.000 2.434 217 V HA 0.153 4.273 4.120 0.000 0.000 0.281 217 V C -0.520 175.539 176.094 -0.058 0.000 1.005 217 V CA 0.332 62.608 62.300 -0.041 0.000 1.089 217 V CB 0.163 31.971 31.823 -0.024 0.000 0.978 217 V HN 0.712 nan 8.190 nan 0.000 0.474 218 Q N 5.063 124.797 119.800 -0.110 0.000 2.303 218 Q HA 0.382 4.722 4.340 0.000 0.000 0.257 218 Q C -0.168 175.784 176.000 -0.080 0.000 0.941 218 Q CA -0.097 55.630 55.803 -0.126 0.000 0.931 218 Q CB 1.624 30.193 28.738 -0.282 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.732 119.409 115.700 -0.040 0.000 2.411 219 S HA 0.370 4.840 4.470 0.000 0.000 0.304 219 S C 0.181 174.797 174.600 0.026 0.000 1.098 219 S CA -0.489 57.732 58.200 0.035 0.000 1.068 219 S CB 0.047 63.189 63.200 -0.097 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.860 125.145 121.223 0.104 0.000 2.265 220 L HA 0.433 4.773 4.340 0.000 0.000 0.289 220 L C -0.261 176.682 176.870 0.121 0.000 1.033 220 L CA -0.874 54.037 54.840 0.118 0.000 0.814 220 L CB 1.094 43.242 42.059 0.149 0.000 1.203 220 L HN 0.296 nan 8.230 nan 0.000 0.423 221 V N 2.670 122.568 119.914 -0.026 0.000 2.555 221 V HA 0.549 4.669 4.120 0.000 0.000 0.286 221 V C 0.833 176.639 176.094 -0.480 0.000 1.044 221 V CA -0.161 61.993 62.300 -0.243 0.000 1.026 221 V CB 0.977 32.680 31.823 -0.200 0.000 0.981 221 V HN 0.902 nan 8.190 nan 0.000 0.480 222 G N 2.373 110.428 108.800 -1.242 0.000 3.108 222 G HA2 0.632 4.592 3.960 0.000 0.000 0.268 222 G HA3 0.632 4.592 3.960 0.000 0.000 0.268 222 G C -1.355 172.857 174.900 -1.146 0.000 1.361 222 G CA -0.430 43.588 45.100 -1.803 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.940 117.656 119.070 -0.791 0.000 2.996 223 H HA 0.383 4.939 4.556 -0.000 0.000 0.368 223 H C -1.453 173.809 175.328 -0.110 0.000 1.185 223 H CA -0.577 55.287 56.048 -0.307 0.000 1.160 223 H CB 1.951 31.620 29.762 -0.155 0.000 1.820 223 H HN 0.234 nan 8.280 nan 0.000 0.547 224 F N 2.301 121.984 119.950 -0.444 0.000 2.404 224 F HA 0.373 4.901 4.527 -0.000 0.000 0.358 224 F C 1.041 176.672 175.800 -0.283 0.000 1.120 224 F CA -0.378 57.481 58.000 -0.236 0.000 1.144 224 F CB 0.888 39.795 39.000 -0.155 0.000 1.133 224 F HN 0.517 nan 8.300 nan 0.000 0.495 225 A N 2.893 125.789 122.820 0.127 0.000 2.566 225 A HA 0.388 4.708 4.320 0.000 0.000 0.245 225 A C 1.340 179.004 177.584 0.133 0.000 1.056 225 A CA 0.570 52.705 52.037 0.164 0.000 0.757 225 A CB -0.784 18.308 19.000 0.153 0.000 0.979 225 A HN 1.599 nan 8.150 nan 0.000 0.508 226 G N 2.190 111.083 108.800 0.155 0.000 2.153 226 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 226 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 226 G C 0.270 175.232 174.900 0.103 0.000 0.994 226 G CA 0.822 45.992 45.100 0.117 0.000 0.698 226 G HN 0.996 nan 8.290 nan 0.000 0.521 227 R N -0.941 119.633 120.500 0.123 0.000 2.905 227 R HA 0.543 4.883 4.340 0.000 0.000 0.260 227 R C -0.191 176.215 176.300 0.178 0.000 1.086 227 R CA -0.285 55.868 56.100 0.089 0.000 0.978 227 R CB 0.729 31.044 30.300 0.024 0.000 1.215 227 R HN 0.149 nan 8.270 nan 0.000 0.480 228 D N -1.190 119.300 120.400 0.150 0.000 2.424 228 D HA 0.004 4.644 4.640 0.000 0.000 0.220 228 D C -0.172 176.244 176.300 0.193 0.000 1.150 228 D CA -0.206 53.916 54.000 0.204 0.000 0.831 228 D CB 0.352 41.224 40.800 0.121 0.000 0.981 228 D HN 0.452 nan 8.370 nan 0.000 0.500 229 T N -1.617 113.030 114.554 0.156 0.000 2.867 229 T HA 0.663 5.013 4.350 0.000 0.000 0.282 229 T C 0.235 175.127 174.700 0.319 0.000 1.000 229 T CA -0.672 61.545 62.100 0.196 0.000 1.042 229 T CB 1.912 70.842 68.868 0.104 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.532 117.436 115.700 0.340 0.000 2.745 230 S HA 0.943 5.413 4.470 0.000 0.000 0.306 230 S C -0.883 173.875 174.600 0.264 0.000 1.137 230 S CA -1.044 57.286 58.200 0.216 0.000 0.900 230 S CB 1.306 64.571 63.200 0.109 0.000 1.176 230 S HN 1.145 nan 8.310 nan 0.000 0.520 231 F N -1.806 118.006 119.950 -0.229 0.000 2.711 231 F HA 0.780 5.307 4.527 0.000 0.000 0.313 231 F C -1.010 174.595 175.800 -0.325 0.000 1.141 231 F CA -0.930 56.865 58.000 -0.342 0.000 0.941 231 F CB 1.396 40.028 39.000 -0.615 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.491 120.349 119.070 -0.353 0.000 2.954 232 H HA 0.648 5.204 4.556 0.000 0.000 0.361 232 H C -1.947 173.324 175.328 -0.095 0.000 1.122 232 H CA -0.916 54.960 56.048 -0.288 0.000 1.217 232 H CB 2.094 31.734 29.762 -0.203 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.434 121.022 120.570 0.029 0.000 2.562 233 I HA 0.490 4.660 4.170 0.000 0.000 0.301 233 I C -1.184 175.028 176.117 0.158 0.000 1.003 233 I CA -0.838 60.526 61.300 0.106 0.000 1.127 233 I CB 2.081 40.260 38.000 0.298 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.193 126.695 120.400 0.170 0.000 2.427 234 D HA 0.460 5.100 4.640 0.000 0.000 0.226 234 D C -0.438 175.885 176.300 0.038 0.000 1.076 234 D CA 0.007 54.088 54.000 0.134 0.000 0.849 234 D CB 1.415 42.349 40.800 0.222 0.000 1.052 234 D HN 0.461 nan 8.370 nan 0.000 0.515 235 I N 3.259 123.801 120.570 -0.046 0.000 2.269 235 I HA 0.109 4.279 4.170 0.000 0.000 0.293 235 I C 0.400 176.447 176.117 -0.118 0.000 1.106 235 I CA -0.594 60.636 61.300 -0.116 0.000 1.248 235 I CB -0.044 37.843 38.000 -0.190 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.804 126.444 118.700 -0.102 0.000 2.415 236 N HA 0.081 4.821 4.740 0.000 0.000 0.248 236 N C -1.649 173.827 175.510 -0.056 0.000 1.271 236 N CA -1.073 51.933 53.050 -0.073 0.000 0.913 236 N CB 0.517 38.957 38.487 -0.079 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.780 178.112 177.300 0.053 0.000 1.147 237 P CA 1.024 64.138 63.100 0.024 0.000 0.790 237 P CB 0.085 31.805 31.700 0.034 0.000 0.780 238 N N -0.964 117.768 118.700 0.053 0.000 2.461 238 N HA 0.007 4.747 4.740 0.000 0.000 0.188 238 N C 1.340 176.970 175.510 0.200 0.000 1.134 238 N CA 1.113 54.248 53.050 0.143 0.000 0.878 238 N CB -0.697 37.907 38.487 0.195 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.011 108.830 108.800 0.032 0.000 2.232 239 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 239 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 239 G C 0.037 174.687 174.900 -0.416 0.000 0.996 239 G CA 0.239 45.350 45.100 0.019 0.000 0.626 239 G HN 0.789 nan 8.290 nan 0.000 0.509 240 S N 0.355 115.481 115.700 -0.956 0.000 2.562 240 S HA 0.625 5.095 4.470 0.000 0.000 0.281 240 S C 0.141 174.388 174.600 -0.588 0.000 1.333 240 S CA -0.183 57.190 58.200 -1.379 0.000 1.052 240 S CB 1.395 63.851 63.200 -1.240 0.000 0.884 240 S HN 0.658 nan 8.310 nan 0.000 0.506 241 I N 2.576 122.871 120.570 -0.459 0.000 2.362 241 I HA 0.301 4.471 4.170 0.000 0.000 0.289 241 I C -0.172 175.909 176.117 -0.060 0.000 0.994 241 I CA -0.394 60.811 61.300 -0.158 0.000 1.158 241 I CB 1.802 39.765 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.070 119.641 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 0.000 0.000 0.283 242 T C -0.560 174.191 174.700 0.085 0.000 0.988 242 T CA -0.431 61.701 62.100 0.055 0.000 0.957 242 T CB 0.956 69.891 68.868 0.111 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.750 124.954 121.300 -0.160 0.000 2.216 243 W HA 0.226 4.886 4.660 0.000 0.000 0.326 243 W C -1.319 174.966 176.519 -0.389 0.000 1.319 243 W CA -0.761 56.493 57.345 -0.151 0.000 1.213 243 W CB 0.481 29.875 29.460 -0.111 0.000 1.171 243 W HN 0.870 nan 8.180 nan 0.000 0.557 244 W N 4.795 125.604 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.943 4.660 0.000 0.000 0.297 244 W C 0.693 176.772 176.519 -0.733 0.000 0.891 244 W CA -0.345 56.586 57.345 -0.691 0.000 2.000 244 W CB 0.332 29.325 29.460 -0.778 0.000 1.081 244 W HN 0.424 nan 8.180 nan 0.000 0.499 245 G N 0.501 108.678 108.800 -1.038 0.000 2.736 245 G HA2 0.654 4.614 3.960 0.000 0.000 0.229 245 G HA3 0.654 4.614 3.960 0.000 0.000 0.229 245 G C -0.267 174.743 174.900 0.184 0.000 1.380 245 G CA -0.393 44.468 45.100 -0.397 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.490 122.564 122.820 0.389 0.000 2.351 246 A HA 0.493 4.813 4.320 0.000 0.000 0.257 246 A C 0.157 177.966 177.584 0.374 0.000 1.087 246 A CA -0.512 51.709 52.037 0.308 0.000 0.798 246 A CB 0.058 19.161 19.000 0.172 0.000 1.033 246 A HN 0.503 nan 8.150 nan 0.000 0.488 247 N N 0.971 119.769 118.700 0.163 0.000 2.483 247 N HA 0.244 4.984 4.740 0.000 0.000 0.264 247 N C -0.484 174.975 175.510 -0.084 0.000 1.197 247 N CA 0.157 53.217 53.050 0.015 0.000 0.927 247 N CB 0.445 38.902 38.487 -0.050 0.000 1.065 247 N HN 0.397 nan 8.380 nan 0.000 0.461 248 I N 1.663 122.105 120.570 -0.213 0.000 2.377 248 I HA 0.185 4.355 4.170 0.000 0.000 0.293 248 I C 0.649 176.623 176.117 -0.238 0.000 0.987 248 I CA -0.891 60.258 61.300 -0.251 0.000 1.185 248 I CB 1.019 38.808 38.000 -0.352 0.000 1.341 248 I HN 0.527 nan 8.210 nan 0.000 0.455 249 D N 5.415 125.701 120.400 -0.189 0.000 2.478 249 D HA 0.202 4.842 4.640 0.000 0.000 0.274 249 D C 1.154 177.361 176.300 -0.155 0.000 1.234 249 D CA -0.597 53.306 54.000 -0.161 0.000 1.069 249 D CB 0.687 41.411 40.800 -0.127 0.000 1.113 249 D HN 0.563 nan 8.370 nan 0.000 0.571 250 K N -1.108 119.216 120.400 -0.127 0.000 2.113 250 K HA -0.115 4.205 4.320 0.000 0.000 0.208 250 K C 0.218 176.758 176.600 -0.100 0.000 1.047 250 K CA 1.028 57.249 56.287 -0.109 0.000 0.928 250 K CB -1.110 31.338 32.500 -0.087 0.000 0.716 250 K HN 0.371 nan 8.250 nan 0.000 0.446 251 T N 4.314 118.809 114.554 -0.097 0.000 2.867 251 T HA 0.144 4.494 4.350 0.000 0.000 0.297 251 T C -2.457 172.185 174.700 -0.097 0.000 0.989 251 T CA -1.158 60.890 62.100 -0.086 0.000 1.159 251 T CB 0.925 69.745 68.868 -0.081 0.000 0.928 251 T HN 0.201 nan 8.240 nan 0.000 0.538 252 P HA 0.505 nan 4.420 nan 0.000 0.292 252 P C -0.765 176.510 177.300 -0.041 0.000 1.287 252 P CA -0.616 62.444 63.100 -0.067 0.000 0.800 252 P CB 0.514 32.186 31.700 -0.046 0.000 0.945 253 I N 1.871 122.424 120.570 -0.028 0.000 2.378 253 I HA 0.496 4.666 4.170 0.000 0.000 0.291 253 I C 0.564 176.758 176.117 0.128 0.000 0.992 253 I CA -1.065 60.253 61.300 0.030 0.000 1.154 253 I CB 1.657 39.627 38.000 -0.051 0.000 1.315 253 I HN 0.282 nan 8.210 nan 0.000 0.448 254 A N 4.192 127.089 122.820 0.127 0.000 2.546 254 A HA 0.419 4.739 4.320 0.000 0.000 0.243 254 A C 0.420 178.107 177.584 0.171 0.000 1.063 254 A CA 0.068 52.189 52.037 0.139 0.000 0.757 254 A CB -0.335 18.741 19.000 0.127 0.000 0.991 254 A HN 0.753 nan 8.150 nan 0.000 0.503 255 T N 1.918 116.548 114.554 0.128 0.000 2.770 255 T HA 0.745 5.095 4.350 0.000 0.000 0.283 255 T C -0.290 174.511 174.700 0.168 0.000 0.988 255 T CA -0.945 61.206 62.100 0.085 0.000 0.957 255 T CB 1.076 69.891 68.868 -0.088 0.000 0.930 255 T HN 0.671 nan 8.240 nan 0.000 0.443 256 R N 1.573 122.159 120.500 0.142 0.000 2.837 256 R HA 0.926 5.266 4.340 0.000 0.000 0.271 256 R C -0.035 176.317 176.300 0.087 0.000 0.993 256 R CA -0.754 55.409 56.100 0.105 0.000 0.931 256 R CB 2.097 32.462 30.300 0.108 0.000 1.206 256 R HN 1.202 nan 8.270 nan 0.000 0.474 257 G N 0.922 109.786 108.800 0.106 0.000 2.347 257 G HA2 0.022 3.982 3.960 0.000 0.000 0.321 257 G HA3 0.022 3.982 3.960 0.000 0.000 0.321 257 G C -1.872 173.149 174.900 0.202 0.000 1.412 257 G CA -1.014 44.169 45.100 0.138 0.000 0.990 257 G HN 0.407 nan 8.290 nan 0.000 0.637 258 N N -0.734 118.028 118.700 0.104 0.000 2.296 258 N HA 0.730 5.470 4.740 0.000 0.000 0.294 258 N C -0.045 175.490 175.510 0.042 0.000 1.033 258 N CA 0.343 53.407 53.050 0.024 0.000 0.839 258 N CB 2.239 40.716 38.487 -0.017 0.000 1.395 258 N HN 1.058 nan 8.380 nan 0.000 0.479 259 G N -0.059 108.747 108.800 0.010 0.000 2.683 259 G HA2 0.492 4.452 3.960 0.000 0.000 0.299 259 G HA3 0.492 4.452 3.960 0.000 0.000 0.299 259 G C -0.906 174.009 174.900 0.025 0.000 1.432 259 G CA -0.595 44.525 45.100 0.033 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.879 116.575 115.700 -0.007 0.000 2.509 260 S HA 0.868 5.338 4.470 0.000 0.000 0.297 260 S C -0.647 173.935 174.600 -0.030 0.000 1.118 260 S CA -0.797 57.366 58.200 -0.061 0.000 1.074 260 S CB 1.346 64.457 63.200 -0.148 0.000 1.038 260 S HN 1.321 nan 8.310 nan 0.000 0.498 261 Y N -0.909 119.266 120.300 -0.208 0.000 2.638 261 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 261 Y C -2.061 173.724 175.900 -0.191 0.000 1.155 261 Y CA -1.980 55.988 58.100 -0.220 0.000 1.046 261 Y CB 0.641 39.053 38.460 -0.080 0.000 1.303 261 Y HN 0.481 nan 8.280 nan 0.000 0.460 262 F N 2.365 122.363 119.950 0.080 0.000 2.422 262 F HA 0.540 5.067 4.527 0.000 0.000 0.333 262 F C 0.905 176.769 175.800 0.107 0.000 1.095 262 F CA -1.107 56.888 58.000 -0.007 0.000 1.038 262 F CB 1.441 40.447 39.000 0.009 0.000 1.156 262 F HN 0.588 nan 8.300 nan 0.000 0.483 263 I N 0.765 121.466 120.570 0.218 0.000 2.296 263 I HA -0.072 4.098 4.170 0.000 0.000 0.242 263 I C 1.101 177.294 176.117 0.128 0.000 1.087 263 I CA 0.642 62.053 61.300 0.185 0.000 1.393 263 I CB -0.102 37.949 38.000 0.085 0.000 1.093 263 I HN 0.480 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.437 120.400 0.062 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.293 56.287 0.010 0.000 0.838 264 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543