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 2x54_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 4.597 4.170 -0.002 0.000 0.290 3 I C 0.148 176.231 176.117 -0.057 0.000 0.994 3 I CA -0.790 60.492 61.300 -0.029 0.000 1.191 3 I CB 1.233 39.202 38.000 -0.051 0.000 1.343 3 I HN 0.176 nan 8.210 nan 0.000 0.458 4 K N 5.992 126.352 120.400 -0.067 0.000 2.299 4 K HA 0.372 4.691 4.320 -0.002 0.000 0.268 4 K C -0.831 175.492 176.600 -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 33.377 32.500 -0.074 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.873 120.271 118.700 -0.504 0.000 2.518 5 N HA 0.296 5.035 4.740 -0.002 0.000 0.283 5 N C 0.178 175.276 175.510 -0.686 0.000 1.119 5 N CA -0.222 52.513 53.050 -0.526 0.000 0.983 5 N CB 0.692 38.635 38.487 -0.907 0.000 1.139 5 N HN 0.347 nan 8.380 nan 0.000 0.465 6 F N -0.900 119.117 119.950 0.113 0.000 2.421 6 F HA 0.143 4.669 4.527 -0.002 0.000 0.270 6 F C 1.272 177.071 175.800 -0.002 0.000 0.894 6 F CA -0.222 57.830 58.000 0.086 0.000 1.128 6 F CB 0.221 39.242 39.000 0.036 0.000 1.011 6 F HN 0.267 nan 8.300 nan 0.000 0.788 7 T N 2.717 117.236 114.554 -0.058 0.000 4.099 7 T HA 0.288 4.637 4.350 -0.002 0.000 0.223 7 T C -0.911 173.344 174.700 -0.741 0.000 0.968 7 T CA 0.518 62.420 62.100 -0.330 0.000 0.966 7 T CB -1.463 67.191 68.868 -0.357 0.000 1.328 7 T HN -0.107 nan 8.240 nan 0.000 0.783 8 F N 0.105 120.030 119.950 -0.041 0.000 2.613 8 F HA 0.496 5.022 4.527 -0.002 0.000 0.310 8 F C -0.166 175.758 175.800 0.206 0.000 1.085 8 F CA -2.183 55.794 58.000 -0.038 0.000 0.945 8 F CB 1.183 39.947 39.000 -0.393 0.000 1.298 8 F HN 0.162 nan 8.300 nan 0.000 0.455 9 F N 1.654 121.791 119.950 0.311 0.000 2.572 9 F HA 0.356 4.882 4.527 -0.002 0.000 0.370 9 F C 0.088 176.101 175.800 0.356 0.000 1.103 9 F CA -0.115 58.041 58.000 0.260 0.000 1.286 9 F CB 0.516 39.619 39.000 0.172 0.000 1.105 9 F HN 0.268 nan 8.300 nan 0.000 0.583 10 S N 8.829 124.350 115.700 -0.299 0.000 2.488 10 S HA 0.248 4.717 4.470 -0.002 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 1.120 64.212 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 0.678 177.826 177.300 -0.254 0.000 1.169 11 P CA 1.254 63.959 63.100 -0.659 0.000 0.908 11 P CB 0.104 31.601 31.700 -0.339 0.000 0.791 12 N N -1.378 117.193 118.700 -0.214 0.000 2.322 12 N HA 0.065 4.804 4.740 -0.002 0.000 0.216 12 N C -0.224 175.223 175.510 -0.105 0.000 1.144 12 N CA 0.269 53.247 53.050 -0.120 0.000 0.830 12 N CB -0.159 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 -0.580 115.047 115.700 -0.121 0.000 3.533 13 S HA -0.153 4.316 4.470 -0.002 0.000 0.347 13 S C 1.157 175.711 174.600 -0.077 0.000 1.101 13 S CA 1.439 59.596 58.200 -0.071 0.000 1.009 13 S CB -1.747 61.444 63.200 -0.016 0.000 0.916 13 S HN 0.732 nan 8.310 nan 0.000 0.496 14 T N -4.300 110.174 114.554 -0.134 0.000 3.046 14 T HA 0.301 4.650 4.350 -0.002 0.000 0.270 14 T C 0.998 175.562 174.700 -0.227 0.000 0.920 14 T CA 0.225 62.245 62.100 -0.134 0.000 0.874 14 T CB 0.215 69.015 68.868 -0.114 0.000 1.214 14 T HN 0.147 nan 8.240 nan 0.000 0.536 15 E N 1.725 121.706 120.200 -0.365 0.000 2.017 15 E HA 0.129 4.478 4.350 -0.002 0.000 0.193 15 E C -0.376 175.640 176.600 -0.974 0.000 0.997 15 E CA 1.275 57.225 56.400 -0.750 0.000 0.804 15 E CB -0.165 28.972 29.700 -0.937 0.000 0.757 15 E HN 0.625 nan 8.360 nan 0.000 0.448 16 F N 0.736 120.658 119.950 -0.047 0.000 2.449 16 F HA 0.331 4.858 4.527 -0.002 0.000 0.344 16 F C -2.241 173.603 175.800 0.073 0.000 1.180 16 F CA -2.769 55.223 58.000 -0.013 0.000 1.209 16 F CB 0.812 39.818 39.000 0.010 0.000 1.440 16 F HN -0.179 nan 8.300 nan 0.000 0.526 17 P HA 0.126 nan 4.420 nan 0.000 0.282 17 P C -0.447 177.047 177.300 0.323 0.000 1.274 17 P CA -0.145 63.066 63.100 0.185 0.000 0.770 17 P CB 1.819 33.582 31.700 0.105 0.000 0.867 18 V N 4.366 124.444 119.914 0.274 0.000 2.350 18 V HA 0.632 4.752 4.120 -0.002 0.000 0.276 18 V C 0.503 176.635 176.094 0.064 0.000 1.028 18 V CA -0.144 62.289 62.300 0.222 0.000 0.860 18 V CB 0.605 32.534 31.823 0.177 0.000 0.990 18 V HN 0.709 nan 8.190 nan 0.000 0.453 19 G N 4.118 112.912 108.800 -0.010 0.000 2.580 19 G HA2 0.351 4.310 3.960 -0.002 0.000 0.278 19 G HA3 0.351 4.310 3.960 -0.002 0.000 0.278 19 G C 1.044 175.913 174.900 -0.051 0.000 1.212 19 G CA 0.173 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 0.094 115.792 115.700 -0.003 0.000 2.402 20 S HA -0.176 4.293 4.470 -0.002 0.000 0.229 20 S C 1.947 176.549 174.600 0.004 0.000 1.021 20 S CA 1.459 59.673 58.200 0.023 0.000 0.974 20 S CB -0.352 62.881 63.200 0.055 0.000 0.800 20 S HN 0.732 nan 8.310 nan 0.000 0.484 21 N N 2.837 121.524 118.700 -0.021 0.000 2.216 21 N HA -0.093 4.646 4.740 -0.002 0.000 0.183 21 N C 1.137 176.582 175.510 -0.108 0.000 1.017 21 N CA 1.532 54.568 53.050 -0.023 0.000 0.861 21 N CB -1.218 37.267 38.487 -0.003 0.000 0.986 21 N HN 0.624 nan 8.380 nan 0.000 0.428 22 N N 0.625 119.183 118.700 -0.237 0.000 2.142 22 N HA -0.108 4.631 4.740 -0.002 0.000 0.186 22 N C 0.904 176.171 175.510 -0.405 0.000 1.023 22 N CA 1.367 54.131 53.050 -0.476 0.000 0.852 22 N CB -0.110 37.796 38.487 -0.968 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 4.639 4.640 -0.002 0.000 0.201 23 D C 2.091 178.156 176.300 -0.391 0.000 0.972 23 D CA 0.706 54.437 54.000 -0.448 0.000 0.835 23 D CB -0.534 40.082 40.800 -0.306 0.000 0.966 23 D HN 0.292 nan 8.370 nan 0.000 0.476 24 G N 0.623 109.368 108.800 -0.092 0.000 2.446 24 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 24 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 24 G C 1.651 176.547 174.900 -0.006 0.000 1.168 24 G CA 0.749 45.883 45.100 0.056 0.000 0.771 24 G HN 0.256 nan 8.290 nan 0.000 0.551 25 K N -0.483 119.876 120.400 -0.068 0.000 2.097 25 K HA 0.037 4.356 4.320 -0.002 0.000 0.205 25 K C 2.402 178.942 176.600 -0.100 0.000 1.050 25 K CA 0.931 57.180 56.287 -0.064 0.000 0.938 25 K CB -0.245 32.222 32.500 -0.055 0.000 0.718 25 K HN 0.303 nan 8.250 nan 0.000 0.442 26 L N 0.217 121.322 121.223 -0.197 0.000 1.994 26 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 26 L C 1.953 178.733 176.870 -0.150 0.000 1.071 26 L CA 1.768 56.470 54.840 -0.230 0.000 0.745 26 L CB -0.617 41.206 42.059 -0.393 0.000 0.892 26 L HN 0.101 nan 8.230 nan 0.000 0.431 27 Y N -0.484 119.785 120.300 -0.051 0.000 2.207 27 Y HA -0.229 4.320 4.550 -0.002 0.000 0.287 27 Y C 2.551 178.417 175.900 -0.056 0.000 1.156 27 Y CA 1.683 59.754 58.100 -0.048 0.000 1.182 27 Y CB -0.897 37.541 38.460 -0.038 0.000 0.979 27 Y HN 0.231 nan 8.280 nan 0.000 0.521 28 M N -1.142 118.495 119.600 0.061 0.000 2.086 28 M HA -0.263 4.217 4.480 -0.002 0.000 0.261 28 M C 2.139 178.424 176.300 -0.025 0.000 1.067 28 M CA 1.841 57.126 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 -0.218 119.368 119.600 -0.022 0.000 2.229 29 M HA -0.168 4.311 4.480 -0.002 0.000 0.264 29 M C 1.966 178.263 176.300 -0.004 0.000 1.063 29 M CA 1.352 56.642 55.300 -0.017 0.000 1.114 29 M CB -0.359 32.229 32.600 -0.019 0.000 1.387 29 M HN 0.253 nan 8.290 nan 0.000 0.420 30 L N -1.224 120.006 121.223 0.011 0.000 2.027 30 L HA -0.168 4.171 4.340 -0.002 0.000 0.206 30 L C 2.624 179.502 176.870 0.013 0.000 1.074 30 L CA 1.442 56.293 54.840 0.020 0.000 0.745 30 L CB -0.866 41.225 42.059 0.053 0.000 0.898 30 L HN 0.265 nan 8.230 nan 0.000 0.433 31 T N -1.024 113.538 114.554 0.014 0.000 3.043 31 T HA 0.111 4.460 4.350 -0.002 0.000 0.263 31 T C 1.032 175.726 174.700 -0.010 0.000 1.094 31 T CA 0.758 62.857 62.100 -0.002 0.000 1.127 31 T CB -0.218 68.646 68.868 -0.007 0.000 0.905 31 T HN 0.601 nan 8.240 nan 0.000 0.490 32 G N 2.532 111.324 108.800 -0.013 0.000 2.470 32 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.286 32 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.286 32 G C -0.198 174.687 174.900 -0.024 0.000 1.115 32 G CA 0.366 45.457 45.100 -0.017 0.000 1.122 32 G HN 0.804 nan 8.290 nan 0.000 0.522 33 M N -0.904 118.671 119.600 -0.042 0.000 2.644 33 M HA 0.869 5.348 4.480 -0.002 0.000 0.304 33 M C -0.343 175.896 176.300 -0.101 0.000 1.215 33 M CA -1.034 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 0.440 120.789 120.400 -0.086 0.000 2.616 34 D HA 0.259 4.898 4.640 -0.002 0.000 0.260 34 D C -0.126 176.085 176.300 -0.148 0.000 1.158 34 D CA -0.421 53.517 54.000 -0.104 0.000 1.085 34 D CB 0.188 41.001 40.800 0.022 0.000 1.222 34 D HN 0.721 nan 8.370 nan 0.000 0.626 35 Y N -1.043 119.283 120.300 0.042 0.000 2.529 35 Y HA 0.202 4.751 4.550 -0.002 0.000 0.290 35 Y C 1.951 177.886 175.900 0.058 0.000 1.177 35 Y CA 0.131 58.262 58.100 0.051 0.000 1.305 35 Y CB 0.083 38.570 38.460 0.045 0.000 1.047 35 Y HN 0.074 nan 8.280 nan 0.000 0.522 36 R N -1.344 119.248 120.500 0.154 0.000 2.308 36 R HA 0.123 4.462 4.340 -0.002 0.000 0.202 36 R C 0.632 176.987 176.300 0.092 0.000 0.898 36 R CA 0.347 56.519 56.100 0.120 0.000 1.046 36 R CB 0.528 30.887 30.300 0.098 0.000 1.026 36 R HN 0.000 nan 8.270 nan 0.000 0.512 37 T N 0.535 115.128 114.554 0.064 0.000 2.930 37 T HA 0.533 4.883 4.350 -0.002 0.000 0.290 37 T C -0.807 173.914 174.700 0.035 0.000 1.052 37 T CA -0.809 61.319 62.100 0.046 0.000 1.017 37 T CB 1.200 70.083 68.868 0.024 0.000 1.137 37 T HN 0.062 nan 8.240 nan 0.000 0.511 38 I N 0.078 120.663 120.570 0.026 0.000 3.206 38 I HA 0.747 4.916 4.170 -0.002 0.000 0.313 38 I C -1.219 174.873 176.117 -0.043 0.000 1.103 38 I CA -1.383 59.913 61.300 -0.006 0.000 0.985 38 I CB 1.871 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 2.760 123.207 120.500 -0.088 0.000 2.422 39 R HA 0.462 4.801 4.340 -0.002 0.000 0.307 39 R C -0.809 175.391 176.300 -0.167 0.000 1.004 39 R CA -0.521 55.518 56.100 -0.102 0.000 0.882 39 R CB 1.444 31.696 30.300 -0.080 0.000 1.164 39 R HN 0.678 nan 8.270 nan 0.000 0.489 40 R N 2.419 122.817 120.500 -0.170 0.000 2.621 40 R HA 0.465 4.804 4.340 -0.002 0.000 0.292 40 R C -1.237 174.904 176.300 -0.264 0.000 0.969 40 R CA -0.704 55.253 56.100 -0.238 0.000 0.887 40 R CB 1.747 31.934 30.300 -0.188 0.000 1.180 40 R HN 0.338 nan 8.270 nan 0.000 0.450 41 K N 2.476 122.641 120.400 -0.391 0.000 2.565 41 K HA 0.274 4.593 4.320 -0.002 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 -0.930 0.000 1.194 41 K HN 0.458 nan 8.250 nan 0.000 0.434 42 D N 4.949 125.063 120.400 -0.477 0.000 2.441 42 D HA 0.069 4.708 4.640 -0.002 0.000 0.221 42 D C 0.263 176.400 176.300 -0.271 0.000 1.156 42 D CA -0.059 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 1.846 123.155 121.300 0.015 0.000 2.388 43 W HA -0.127 4.533 4.660 -0.001 0.000 0.294 43 W C 1.211 177.740 176.519 0.015 0.000 1.212 43 W CA 0.101 57.453 57.345 0.011 0.000 1.271 43 W CB 0.090 29.556 29.460 0.010 0.000 1.126 43 W HN 0.211 nan 8.180 nan 0.000 0.535 44 S N -0.930 114.898 115.700 0.212 0.000 2.594 44 S HA 0.454 4.923 4.470 -0.002 0.000 0.296 44 S C -0.485 174.165 174.600 0.084 0.000 1.124 44 S CA -0.964 57.313 58.200 0.129 0.000 1.011 44 S CB 1.708 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 3.599 119.329 115.700 0.049 0.000 2.575 45 S HA 0.233 4.702 4.470 -0.002 0.000 0.295 45 S C -2.279 172.330 174.600 0.016 0.000 1.267 45 S CA -0.549 57.666 58.200 0.025 0.000 1.074 45 S CB -0.496 62.709 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 -0.864 176.377 177.300 -0.097 0.000 1.216 46 P CA -0.189 62.866 63.100 -0.074 0.000 0.776 46 P CB 0.361 31.935 31.700 -0.212 0.000 0.881 47 L N 3.598 124.764 121.223 -0.095 0.000 2.312 47 L HA 0.329 4.668 4.340 -0.002 0.000 0.281 47 L C 0.639 177.449 176.870 -0.101 0.000 1.070 47 L CA -0.293 54.502 54.840 -0.074 0.000 0.805 47 L CB 0.573 42.607 42.059 -0.041 0.000 1.174 47 L HN 0.291 nan 8.230 nan 0.000 0.434 48 N N 2.052 120.704 118.700 -0.081 0.000 2.476 48 N HA 0.309 5.048 4.740 -0.002 0.000 0.257 48 N C -1.046 174.433 175.510 -0.051 0.000 0.970 48 N CA -0.323 52.680 53.050 -0.078 0.000 0.938 48 N CB 1.878 40.319 38.487 -0.077 0.000 1.144 48 N HN 0.506 nan 8.380 nan 0.000 0.500 49 T N 0.981 115.508 114.554 -0.045 0.000 2.791 49 T HA 0.599 4.948 4.350 -0.002 0.000 0.288 49 T C 0.714 175.399 174.700 -0.025 0.000 0.999 49 T CA -0.317 61.766 62.100 -0.029 0.000 0.952 49 T CB 1.587 70.442 68.868 -0.022 0.000 0.938 49 T HN 0.710 nan 8.240 nan 0.000 0.444 50 A N 3.307 126.114 122.820 -0.021 0.000 5.584 50 A HA -0.194 4.125 4.320 -0.002 0.000 0.303 50 A C 0.553 178.124 177.584 -0.021 0.000 1.923 50 A CA 0.639 52.666 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 1.623 122.836 121.223 -0.015 0.000 2.934 51 L HA 0.274 4.614 4.340 -0.002 0.000 0.233 51 L C 0.047 176.908 176.870 -0.014 0.000 1.358 51 L CA -0.026 54.805 54.840 -0.015 0.000 1.233 51 L CB -0.939 41.115 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.044 118.642 118.700 -0.023 0.000 2.308 52 N HA 0.339 5.078 4.740 -0.002 0.000 0.283 52 N C -1.543 173.935 175.510 -0.055 0.000 1.105 52 N CA -0.363 52.673 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 1.664 121.533 119.914 -0.076 0.000 2.407 53 V HA 0.282 4.402 4.120 -0.002 0.000 0.291 53 V C -0.638 175.326 176.094 -0.216 0.000 1.018 53 V CA -0.429 61.763 62.300 -0.181 0.000 0.842 53 V CB 1.494 33.163 31.823 -0.257 0.000 0.996 53 V HN 0.648 nan 8.190 nan 0.000 0.426 54 Q N 5.545 125.225 119.800 -0.200 0.000 2.314 54 Q HA 0.371 4.710 4.340 -0.002 0.000 0.259 54 Q C -1.672 174.225 176.000 -0.172 0.000 0.951 54 Q CA -0.647 55.091 55.803 -0.108 0.000 0.909 54 Q CB 1.125 29.844 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.427 123.766 120.300 0.065 0.000 2.627 55 Y HA 0.024 4.573 4.550 -0.002 0.000 0.347 55 Y C 1.773 177.709 175.900 0.060 0.000 1.099 55 Y CA 0.009 58.151 58.100 0.069 0.000 1.408 55 Y CB 0.594 39.109 38.460 0.092 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.154 113.483 114.554 0.139 0.000 2.607 56 T HA -0.249 4.100 4.350 -0.002 0.000 0.267 56 T C 0.653 175.436 174.700 0.137 0.000 1.049 56 T CA 1.727 63.893 62.100 0.110 0.000 1.162 56 T CB -0.148 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 0.811 119.616 118.700 0.176 0.000 2.699 57 N HA 0.291 5.030 4.740 -0.002 0.000 0.271 57 N C -2.135 173.537 175.510 0.270 0.000 1.216 57 N CA -0.330 52.853 53.050 0.221 0.000 0.844 57 N CB 1.549 40.173 38.487 0.227 0.000 1.462 57 N HN 0.279 nan 8.380 nan 0.000 0.555 58 T N 1.272 115.937 114.554 0.185 0.000 2.937 58 T HA 0.439 4.788 4.350 -0.002 0.000 0.297 58 T C -0.706 173.956 174.700 -0.064 0.000 0.991 58 T CA -0.437 61.679 62.100 0.026 0.000 0.990 58 T CB 1.016 69.877 68.868 -0.011 0.000 0.991 58 T HN 0.245 nan 8.240 nan 0.000 0.440 59 S N 3.111 118.782 115.700 -0.047 0.000 2.508 59 S HA 0.682 5.151 4.470 -0.002 0.000 0.284 59 S C -0.219 174.124 174.600 -0.429 0.000 1.192 59 S CA -0.685 57.418 58.200 -0.163 0.000 1.070 59 S CB 0.431 63.835 63.200 0.339 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.945 123.011 120.570 -0.841 0.000 2.533 60 I HA 0.435 4.604 4.170 -0.002 0.000 0.290 60 I C -1.018 174.525 176.117 -0.957 0.000 1.056 60 I CA -0.574 60.160 61.300 -0.944 0.000 1.057 60 I CB 1.833 39.148 38.000 -1.141 0.000 1.240 60 I HN 0.489 nan 8.210 nan 0.000 0.423 61 I N 5.726 126.038 120.570 -0.430 0.000 2.412 61 I HA 0.509 4.678 4.170 -0.002 0.000 0.279 61 I C 0.107 176.166 176.117 -0.097 0.000 1.063 61 I CA -0.264 60.922 61.300 -0.190 0.000 1.193 61 I CB 1.126 39.093 38.000 -0.054 0.000 1.370 61 I HN 0.569 nan 8.210 nan 0.000 0.479 62 A N 4.236 127.067 122.820 0.020 0.000 2.287 62 A HA 0.680 4.999 4.320 -0.002 0.000 0.317 62 A C 0.956 178.632 177.584 0.154 0.000 1.220 62 A CA -0.077 52.038 52.037 0.130 0.000 0.835 62 A CB 0.803 19.965 19.000 0.270 0.000 1.180 62 A HN 1.050 nan 8.150 nan 0.000 0.500 63 G N 1.420 110.266 108.800 0.076 0.000 2.249 63 G HA2 0.145 4.104 3.960 -0.002 0.000 0.273 63 G HA3 0.145 4.104 3.960 -0.002 0.000 0.273 63 G C 1.524 176.440 174.900 0.026 0.000 1.036 63 G CA 1.097 46.215 45.100 0.029 0.000 0.824 63 G HN 2.776 nan 8.290 nan 0.000 0.504 64 G N -1.704 107.111 108.800 0.025 0.000 2.155 64 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.257 64 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.257 64 G C 0.406 175.418 174.900 0.186 0.000 0.983 64 G CA 0.840 46.001 45.100 0.102 0.000 0.676 64 G HN 1.090 nan 8.290 nan 0.000 0.528 65 R N -0.378 120.228 120.500 0.176 0.000 2.265 65 R HA 0.440 4.779 4.340 -0.002 0.000 0.328 65 R C -0.588 175.850 176.300 0.229 0.000 0.969 65 R CA -1.049 55.186 56.100 0.224 0.000 0.832 65 R CB 0.903 31.340 30.300 0.229 0.000 1.139 65 R HN 0.289 nan 8.270 nan 0.000 0.457 66 Y N 4.814 125.143 120.300 0.049 0.000 2.316 66 Y HA 0.377 4.926 4.550 -0.002 0.000 0.331 66 Y C -0.772 175.177 175.900 0.082 0.000 1.083 66 Y CA -0.718 57.345 58.100 -0.063 0.000 1.206 66 Y CB 0.467 38.846 38.460 -0.135 0.000 1.195 66 Y HN 0.540 nan 8.280 nan 0.000 0.497 67 F N 2.262 121.805 119.950 -0.678 0.000 2.619 67 F HA 0.620 5.146 4.527 -0.002 0.000 0.308 67 F C -1.556 173.864 175.800 -0.634 0.000 1.097 67 F CA -1.269 56.411 58.000 -0.533 0.000 0.953 67 F CB 1.319 40.165 39.000 -0.256 0.000 1.287 67 F HN 0.370 nan 8.300 nan 0.000 0.446 68 E N 3.176 123.235 120.200 -0.235 0.000 2.171 68 E HA 0.529 4.878 4.350 -0.002 0.000 0.271 68 E C -1.281 175.324 176.600 0.008 0.000 0.916 68 E CA -0.918 55.389 56.400 -0.156 0.000 0.774 68 E CB 2.498 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 4.718 125.949 121.223 0.012 0.000 2.272 69 L HA 0.354 4.694 4.340 -0.002 0.000 0.284 69 L C -0.611 176.318 176.870 0.097 0.000 1.045 69 L CA -0.395 54.483 54.840 0.063 0.000 0.842 69 L CB 0.035 42.110 42.059 0.027 0.000 1.224 69 L HN 0.364 nan 8.230 nan 0.000 0.430 70 L N 4.381 125.656 121.223 0.086 0.000 2.297 70 L HA 0.362 4.701 4.340 -0.002 0.000 0.277 70 L C 0.045 176.966 176.870 0.084 0.000 1.040 70 L CA -0.544 54.346 54.840 0.083 0.000 0.867 70 L CB 0.537 42.630 42.059 0.056 0.000 1.244 70 L HN 0.638 nan 8.230 nan 0.000 0.433 71 N N 0.935 119.696 118.700 0.101 0.000 2.735 71 N HA -0.228 4.511 4.740 -0.002 0.000 0.248 71 N C -0.148 175.419 175.510 0.095 0.000 1.083 71 N CA 0.647 53.749 53.050 0.087 0.000 0.703 71 N CB -0.856 37.666 38.487 0.058 0.000 1.005 71 N HN 0.625 nan 8.380 nan 0.000 0.550 72 E N 0.673 120.957 120.200 0.140 0.000 2.105 72 E HA 0.243 4.592 4.350 -0.002 0.000 0.285 72 E C -0.676 176.037 176.600 0.189 0.000 1.055 72 E CA -0.211 56.279 56.400 0.150 0.000 0.843 72 E CB 0.476 30.270 29.700 0.156 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.322 117.948 114.554 0.120 0.000 2.845 73 T HA 0.408 4.758 4.350 -0.002 0.000 0.288 73 T C -0.730 174.035 174.700 0.108 0.000 0.980 73 T CA -0.700 61.455 62.100 0.091 0.000 1.071 73 T CB 1.393 70.287 68.868 0.044 0.000 0.941 73 T HN 0.321 nan 8.240 nan 0.000 0.487 74 V N 2.585 122.567 119.914 0.113 0.000 2.444 74 V HA 0.727 4.846 4.120 -0.002 0.000 0.294 74 V C 0.029 176.161 176.094 0.063 0.000 1.022 74 V CA -0.942 61.426 62.300 0.114 0.000 0.850 74 V CB 0.975 32.910 31.823 0.186 0.000 0.992 74 V HN 1.177 nan 8.190 nan 0.000 0.426 75 A N 7.203 130.053 122.820 0.050 0.000 2.498 75 A HA 0.645 4.964 4.320 -0.002 0.000 0.239 75 A C -0.441 177.161 177.584 0.029 0.000 1.068 75 A CA 0.122 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 0.944 122.176 121.223 0.015 0.000 2.301 76 L HA 0.544 4.883 4.340 -0.002 0.000 0.264 76 L C 0.337 177.214 176.870 0.011 0.000 1.016 76 L CA -0.796 54.050 54.840 0.010 0.000 0.821 76 L CB 1.730 43.785 42.059 -0.008 0.000 1.346 76 L HN 0.758 nan 8.230 nan 0.000 0.429 77 K N 0.306 120.713 120.400 0.012 0.000 2.183 77 K HA 0.449 4.768 4.320 -0.002 0.000 0.274 77 K C -0.040 176.564 176.600 0.006 0.000 1.009 77 K CA -0.490 55.805 56.287 0.014 0.000 0.888 77 K CB 1.389 33.904 32.500 0.025 0.000 1.078 77 K HN 0.764 nan 8.250 nan 0.000 0.459 78 G N 3.047 111.850 108.800 0.004 0.000 2.365 78 G HA2 0.024 3.983 3.960 -0.002 0.000 0.249 78 G HA3 0.024 3.983 3.960 -0.002 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 0.137 120.534 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.480 4.640 -0.002 0.000 0.233 79 D C 0.329 176.629 176.300 0.001 0.000 1.149 79 D CA 1.573 55.571 54.000 -0.003 0.000 0.682 79 D CB -1.035 39.765 40.800 -0.001 0.000 1.068 79 D HN 0.360 nan 8.370 nan 0.000 0.429 80 S N -0.871 114.829 115.700 -0.000 0.000 2.632 80 S HA 0.534 5.003 4.470 -0.002 0.000 0.289 80 S C 0.062 174.658 174.600 -0.008 0.000 1.115 80 S CA -0.751 57.455 58.200 0.010 0.000 0.889 80 S CB 3.061 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 3.417 123.333 119.914 0.004 0.000 2.322 81 V HA 0.250 4.369 4.120 -0.002 0.000 0.258 81 V C -0.079 175.974 176.094 -0.068 0.000 1.074 81 V CA -0.621 61.639 62.300 -0.068 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 4.058 122.687 118.700 -0.117 0.000 2.422 82 N HA 0.274 5.013 4.740 -0.002 0.000 0.264 82 N C -0.953 174.446 175.510 -0.186 0.000 1.063 82 N CA -0.164 52.855 53.050 -0.051 0.000 0.959 82 N CB 1.293 39.763 38.487 -0.028 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.694 122.970 120.300 -0.040 0.000 2.518 83 Y HA 0.266 4.815 4.550 -0.001 0.000 0.344 83 Y C 0.538 176.309 175.900 -0.215 0.000 0.982 83 Y CA -0.862 57.157 58.100 -0.134 0.000 1.234 83 Y CB 0.531 38.971 38.460 -0.033 0.000 1.114 83 Y HN 0.269 nan 8.280 nan 0.000 0.515 84 I N 4.053 124.445 120.570 -0.297 0.000 2.452 84 I HA 0.103 4.272 4.170 -0.002 0.000 0.287 84 I C -0.010 175.751 176.117 -0.593 0.000 1.079 84 I CA -0.282 60.790 61.300 -0.381 0.000 1.387 84 I CB -0.474 37.223 38.000 -0.506 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.617 122.653 119.070 -0.058 0.000 2.529 85 H HA 0.688 5.243 4.556 -0.002 0.000 0.348 85 H C -0.081 175.423 175.328 0.293 0.000 1.152 85 H CA -0.635 55.481 56.048 0.114 0.000 1.202 85 H CB 1.838 31.653 29.762 0.088 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.960 126.072 122.820 0.486 0.000 2.253 86 A HA 0.324 4.643 4.320 -0.002 0.000 0.316 86 A C -0.611 177.077 177.584 0.173 0.000 1.327 86 A CA -0.891 51.337 52.037 0.319 0.000 0.917 86 A CB -0.058 19.160 19.000 0.362 0.000 1.162 86 A HN 0.728 nan 8.150 nan 0.000 0.535 87 N N 2.779 121.515 118.700 0.060 0.000 2.444 87 N HA 0.432 5.171 4.740 -0.002 0.000 0.262 87 N C -1.067 174.409 175.510 -0.057 0.000 0.974 87 N CA -0.029 53.033 53.050 0.019 0.000 0.933 87 N CB 1.686 40.184 38.487 0.017 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.033 121.585 120.570 -0.029 0.000 2.355 88 I HA 0.190 4.359 4.170 -0.002 0.000 0.288 88 I C -0.315 175.788 176.117 -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 6.329 126.709 120.400 -0.034 0.000 2.440 89 D HA 0.340 4.980 4.640 -0.002 0.000 0.252 89 D C 0.602 176.891 176.300 -0.019 0.000 1.180 89 D CA -0.405 53.582 54.000 -0.022 0.000 0.894 89 D CB 1.386 42.172 40.800 -0.024 0.000 1.111 89 D HN 0.400 nan 8.370 nan 0.000 0.544 90 L N 2.050 123.269 121.223 -0.008 0.000 2.191 90 L HA -0.089 4.250 4.340 -0.002 0.000 0.212 90 L C 2.408 179.277 176.870 -0.002 0.000 1.103 90 L CA 1.523 56.362 54.840 -0.001 0.000 0.769 90 L CB -0.581 41.483 42.059 0.009 0.000 0.908 90 L HN 0.509 nan 8.230 nan 0.000 0.438 91 T N -3.818 110.733 114.554 -0.006 0.000 2.867 91 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 91 T C 1.280 175.976 174.700 -0.007 0.000 1.057 91 T CA 0.538 62.635 62.100 -0.005 0.000 1.136 91 T CB -0.193 68.671 68.868 -0.007 0.000 0.874 91 T HN 0.143 nan 8.240 nan 0.000 0.466 92 Q N 1.763 121.556 119.800 -0.011 0.000 2.837 92 Q HA 0.188 4.527 4.340 -0.002 0.000 0.235 92 Q C 1.231 177.223 176.000 -0.013 0.000 1.348 92 Q CA 0.083 55.877 55.803 -0.014 0.000 0.990 92 Q CB 0.271 28.997 28.738 -0.020 0.000 1.570 92 Q HN 0.434 nan 8.270 nan 0.000 0.575 93 T N 0.375 114.925 114.554 -0.006 0.000 2.803 93 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 93 T C 1.544 176.242 174.700 -0.003 0.000 1.052 93 T CA 1.567 63.666 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 1.275 124.092 122.820 -0.005 0.000 1.872 94 A HA 0.089 4.408 4.320 -0.002 0.000 0.214 94 A C 1.219 178.797 177.584 -0.011 0.000 1.187 94 A CA 0.860 52.895 52.037 -0.005 0.000 0.614 94 A CB 0.019 19.017 19.000 -0.004 0.000 0.826 94 A HN 0.549 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 4.994 4.740 -0.002 0.000 0.255 95 N C -2.571 172.907 175.510 -0.053 0.000 1.195 95 N CA -0.874 52.154 53.050 -0.036 0.000 0.790 95 N CB 1.725 40.193 38.487 -0.032 0.000 1.216 95 N HN 0.073 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 0.721 63.776 63.100 -0.076 0.000 0.826 96 P CB 0.570 32.236 31.700 -0.056 0.000 0.790 97 V N 0.890 120.674 119.914 -0.216 0.000 2.465 97 V HA 0.385 4.504 4.120 -0.002 0.000 0.279 97 V C 0.358 176.310 176.094 -0.236 0.000 1.045 97 V CA -0.226 61.858 62.300 -0.361 0.000 0.938 97 V CB 0.985 32.318 31.823 -0.817 0.000 0.986 97 V HN 0.150 nan 8.190 nan 0.000 0.467 98 S N 5.343 120.937 115.700 -0.176 0.000 2.549 98 S HA 0.810 5.279 4.470 -0.002 0.000 0.280 98 S C -1.118 173.469 174.600 -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 64.805 63.200 -0.040 0.000 1.081 98 S HN 0.428 nan 8.310 nan 0.000 0.477 99 L N 2.276 123.522 121.223 0.039 0.000 2.334 99 L HA 0.829 5.168 4.340 -0.002 0.000 0.272 99 L C -0.159 176.783 176.870 0.121 0.000 1.020 99 L CA -0.586 54.329 54.840 0.124 0.000 0.812 99 L CB 2.082 44.247 42.059 0.176 0.000 1.264 99 L HN 1.028 nan 8.230 nan 0.000 0.439 100 S N 0.751 116.544 115.700 0.156 0.000 2.566 100 S HA 0.734 5.203 4.470 -0.002 0.000 0.273 100 S C -0.857 173.838 174.600 0.159 0.000 1.157 100 S CA -0.825 57.454 58.200 0.131 0.000 0.938 100 S CB 1.779 65.038 63.200 0.098 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 0.706 5.025 4.320 -0.002 0.000 0.302 101 A C 0.086 177.750 177.584 0.134 0.000 1.266 101 A CA -0.442 51.662 52.037 0.112 0.000 0.894 101 A CB 0.128 19.171 19.000 0.071 0.000 1.147 101 A HN 0.857 nan 8.150 nan 0.000 0.537 102 E N 0.697 121.023 120.200 0.210 0.000 2.299 102 E HA 0.395 4.745 4.350 -0.002 0.000 0.260 102 E C 0.990 177.720 176.600 0.217 0.000 0.944 102 E CA -0.083 56.428 56.400 0.186 0.000 0.815 102 E CB 1.452 31.247 29.700 0.159 0.000 1.252 102 E HN 0.710 nan 8.360 nan 0.000 0.418 103 T N -1.509 113.124 114.554 0.133 0.000 2.777 103 T HA 0.062 4.411 4.350 -0.002 0.000 0.266 103 T C 0.754 175.523 174.700 0.114 0.000 1.040 103 T CA 0.706 62.881 62.100 0.124 0.000 1.141 103 T CB 0.064 68.963 68.868 0.051 0.000 0.868 103 T HN 0.404 nan 8.240 nan 0.000 0.444 104 A N 0.754 123.530 122.820 -0.073 0.000 2.532 104 A HA 0.638 4.957 4.320 -0.002 0.000 0.290 104 A C -0.693 176.569 177.584 -0.536 0.000 1.143 104 A CA -0.881 50.853 52.037 -0.506 0.000 0.728 104 A CB 0.881 19.707 19.000 -0.291 0.000 1.317 104 A HN 0.151 nan 8.150 nan 0.000 0.414 105 N N 1.742 119.954 118.700 -0.812 0.000 2.434 105 N HA 0.015 4.754 4.740 -0.002 0.000 0.273 105 N C -0.675 174.838 175.510 0.006 0.000 1.210 105 N CA 0.070 52.992 53.050 -0.214 0.000 0.992 105 N CB -0.250 38.126 38.487 -0.184 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.434 120.194 118.700 0.099 0.000 2.575 106 N HA 0.019 4.758 4.740 -0.002 0.000 0.275 106 N C -0.588 174.899 175.510 -0.039 0.000 1.202 106 N CA -0.020 52.970 53.050 -0.100 0.000 0.945 106 N CB 0.215 38.536 38.487 -0.277 0.000 1.247 106 N HN 0.233 nan 8.380 nan 0.000 0.510 107 S N 1.530 117.305 115.700 0.126 0.000 2.488 107 S HA 0.017 4.486 4.470 -0.002 0.000 0.278 107 S C 1.440 176.080 174.600 0.066 0.000 1.259 107 S CA -0.522 57.761 58.200 0.138 0.000 1.061 107 S CB 0.547 63.842 63.200 0.158 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 4.887 4.740 -0.002 0.000 0.176 108 N C 1.058 176.593 175.510 0.041 0.000 1.022 108 N CA 0.632 53.698 53.050 0.028 0.000 0.883 108 N CB -0.598 37.889 38.487 0.001 0.000 1.019 108 N HN 0.758 nan 8.380 nan 0.000 0.435 109 G N -0.195 108.651 108.800 0.077 0.000 2.212 109 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.255 109 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.255 109 G C -0.428 174.470 174.900 -0.004 0.000 1.062 109 G CA 0.195 45.361 45.100 0.110 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.975 120.851 119.914 -0.064 0.000 2.529 110 V HA 0.152 4.271 4.120 -0.002 0.000 0.292 110 V C 0.919 176.721 176.094 -0.486 0.000 1.028 110 V CA -0.019 62.172 62.300 -0.182 0.000 1.074 110 V CB 1.496 33.261 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 4.718 4.640 -0.002 0.000 0.234 111 D C 1.224 177.253 176.300 -0.452 0.000 1.224 111 D CA -0.121 53.282 54.000 -0.994 0.000 0.999 111 D CB 0.485 40.951 40.800 -0.556 0.000 1.072 111 D HN 0.611 nan 8.370 nan 0.000 0.514 112 I N 0.378 120.760 120.570 -0.314 0.000 2.439 112 I HA -0.127 4.042 4.170 -0.002 0.000 0.251 112 I C 1.564 177.691 176.117 0.017 0.000 1.139 112 I CA 0.391 61.655 61.300 -0.060 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 1.827 120.587 118.700 0.100 0.000 2.216 113 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 113 N C 1.422 176.966 175.510 0.056 0.000 1.017 113 N CA 1.340 54.458 53.050 0.113 0.000 0.861 113 N CB -0.368 38.234 38.487 0.192 0.000 0.986 113 N HN 0.573 nan 8.380 nan 0.000 0.428 114 N N -0.124 118.597 118.700 0.034 0.000 2.436 114 N HA 0.044 4.783 4.740 -0.002 0.000 0.178 114 N C 1.156 176.662 175.510 -0.006 0.000 1.026 114 N CA 0.483 53.544 53.050 0.019 0.000 0.880 114 N CB 0.563 39.065 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 0.544 4.504 3.960 -0.002 0.000 0.232 115 G HA3 0.544 4.504 3.960 -0.002 0.000 0.232 115 G C -0.498 174.377 174.900 -0.042 0.000 1.339 115 G CA -0.194 44.881 45.100 -0.041 0.000 1.033 115 G HN 0.035 nan 8.290 nan 0.000 0.567 116 S N -1.861 113.815 115.700 -0.040 0.000 2.738 116 S HA 0.862 5.331 4.470 -0.002 0.000 0.284 116 S C 0.425 174.998 174.600 -0.046 0.000 1.146 116 S CA 0.433 58.613 58.200 -0.033 0.000 0.997 116 S CB 1.170 64.356 63.200 -0.023 0.000 1.081 116 S HN 2.083 nan 8.310 nan 0.000 0.553 117 G N -0.796 107.983 108.800 -0.035 0.000 2.462 117 G HA2 0.023 3.983 3.960 -0.002 0.000 0.685 117 G HA3 0.023 3.983 3.960 -0.002 0.000 0.685 117 G C -1.567 173.315 174.900 -0.029 0.000 1.295 117 G CA -0.739 44.340 45.100 -0.036 0.000 0.941 117 G HN 0.840 nan 8.290 nan 0.000 0.554 118 V N 0.649 120.548 119.914 -0.026 0.000 2.370 118 V HA 0.603 4.723 4.120 -0.002 0.000 0.283 118 V C 0.362 176.452 176.094 -0.008 0.000 1.023 118 V CA -0.630 61.660 62.300 -0.016 0.000 0.857 118 V CB 1.287 33.099 31.823 -0.018 0.000 0.985 118 V HN 1.000 nan 8.190 nan 0.000 0.443 119 L N 6.430 127.661 121.223 0.014 0.000 2.290 119 L HA 0.490 4.829 4.340 -0.002 0.000 0.284 119 L C -0.071 176.842 176.870 0.072 0.000 1.078 119 L CA 0.346 55.216 54.840 0.050 0.000 0.815 119 L CB 0.500 42.619 42.059 0.101 0.000 1.162 119 L HN 0.570 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 5.050 4.320 -0.002 0.000 0.257 120 K C -1.691 175.031 176.600 0.203 0.000 0.940 120 K CA -0.789 55.566 56.287 0.113 0.000 0.811 120 K CB 2.552 35.056 32.500 0.007 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.486 123.588 119.914 0.313 0.000 2.697 121 V HA 0.153 4.272 4.120 -0.002 0.000 0.300 121 V C -1.093 175.180 176.094 0.299 0.000 1.115 121 V CA -0.831 61.650 62.300 0.302 0.000 0.912 121 V CB 1.390 33.346 31.823 0.222 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 7.007 126.376 119.300 0.114 0.000 2.593 122 C HA 0.558 5.017 4.460 -0.002 0.000 0.409 122 C C 1.223 176.215 174.990 0.003 0.000 1.304 122 C CA 0.418 59.287 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 1.364 121.254 119.950 -0.101 0.000 2.784 123 F HA 0.505 5.031 4.527 -0.002 0.000 0.316 123 F C 0.089 175.855 175.800 -0.057 0.000 1.026 123 F CA -0.296 57.664 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 0.853 120.915 120.400 -0.562 0.000 2.819 124 D HA 0.521 5.160 4.640 -0.002 0.000 0.232 124 D C -1.215 174.880 176.300 -0.342 0.000 1.160 124 D CA -0.313 53.493 54.000 -0.324 0.000 0.858 124 D CB 2.763 43.430 40.800 -0.221 0.000 1.610 124 D HN 0.129 nan 8.370 nan 0.000 0.481 125 I N 2.330 122.744 120.570 -0.259 0.000 2.390 125 I HA 0.287 4.456 4.170 -0.002 0.000 0.283 125 I C -0.468 175.490 176.117 -0.264 0.000 1.016 125 I CA -0.838 60.239 61.300 -0.371 0.000 1.151 125 I CB 1.789 39.539 38.000 -0.417 0.000 1.293 125 I HN -0.018 nan 8.210 nan 0.000 0.458 126 V N 5.181 124.947 119.914 -0.247 0.000 2.333 126 V HA 0.296 4.415 4.120 -0.002 0.000 0.274 126 V C 0.292 176.295 176.094 -0.151 0.000 1.028 126 V CA -0.372 61.832 62.300 -0.160 0.000 0.851 126 V CB 1.319 33.073 31.823 -0.115 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.178 118.658 114.554 -0.123 0.000 2.743 127 T HA 0.514 4.863 4.350 -0.002 0.000 0.293 127 T C 0.394 175.055 174.700 -0.065 0.000 0.945 127 T CA -0.377 61.667 62.100 -0.094 0.000 1.030 127 T CB 0.973 69.791 68.868 -0.083 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.101 114.424 114.554 -0.049 0.000 2.940 128 T HA 0.802 5.151 4.350 -0.002 0.000 0.288 128 T C 0.353 175.038 174.700 -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 -0.346 115.341 115.700 -0.021 0.000 2.786 129 S HA 0.691 5.160 4.470 -0.002 0.000 0.302 129 S C 1.609 176.202 174.600 -0.011 0.000 1.080 129 S CA -0.292 57.900 58.200 -0.015 0.000 0.925 129 S CB 0.525 63.716 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 0.042 4.002 3.960 -0.002 0.000 0.216 130 G HA3 0.042 4.002 3.960 -0.002 0.000 0.216 130 G C 1.321 176.217 174.900 -0.007 0.000 1.146 130 G CA 1.277 46.373 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.321 112.227 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.826 4.350 -0.002 0.000 0.243 131 T C 1.374 176.066 174.700 -0.013 0.000 1.024 131 T CA 1.106 63.200 62.100 -0.010 0.000 1.158 131 T CB 0.212 69.075 68.868 -0.010 0.000 0.867 131 T HN 0.395 nan 8.240 nan 0.000 0.429 132 G N 0.696 109.486 108.800 -0.017 0.000 3.107 132 G HA2 0.565 4.525 3.960 -0.002 0.000 0.233 132 G HA3 0.565 4.525 3.960 -0.002 0.000 0.233 132 G C -1.405 173.478 174.900 -0.028 0.000 1.168 132 G CA -0.450 44.637 45.100 -0.022 0.000 0.801 132 G HN 0.341 nan 8.290 nan 0.000 0.605 133 V N 1.187 121.080 119.914 -0.035 0.000 2.509 133 V HA 0.386 4.506 4.120 -0.002 0.000 0.284 133 V C 1.435 177.505 176.094 -0.039 0.000 1.047 133 V CA 0.471 62.746 62.300 -0.043 0.000 0.952 133 V CB 1.072 32.861 31.823 -0.056 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.469 134 T N 0.144 114.674 114.554 -0.039 0.000 2.988 134 T HA 0.158 4.507 4.350 -0.002 0.000 0.240 134 T C 0.662 175.339 174.700 -0.038 0.000 1.014 134 T CA 0.592 62.671 62.100 -0.035 0.000 1.155 134 T CB 0.234 69.084 68.868 -0.030 0.000 0.872 134 T HN 0.793 nan 8.240 nan 0.000 0.440 135 S N 0.082 115.753 115.700 -0.048 0.000 2.556 135 S HA 0.645 5.114 4.470 -0.002 0.000 0.271 135 S C -1.307 173.254 174.600 -0.065 0.000 1.135 135 S CA -0.821 57.349 58.200 -0.050 0.000 0.858 135 S CB 2.089 65.262 63.200 -0.045 0.000 1.114 135 S HN 0.267 nan 8.310 nan 0.000 0.468 136 T N 1.884 116.402 114.554 -0.061 0.000 2.879 136 T HA 0.574 4.924 4.350 -0.002 0.000 0.290 136 T C -1.095 173.571 174.700 -0.058 0.000 0.993 136 T CA -0.703 61.356 62.100 -0.068 0.000 0.975 136 T CB 1.374 70.207 68.868 -0.058 0.000 0.981 136 T HN 0.718 nan 8.240 nan 0.000 0.439 137 K N 4.163 124.519 120.400 -0.074 0.000 2.502 137 K HA 0.511 4.830 4.320 -0.002 0.000 0.254 137 K C -2.930 173.635 176.600 -0.058 0.000 0.947 137 K CA -2.224 54.027 56.287 -0.060 0.000 0.834 137 K CB 1.522 33.982 32.500 -0.067 0.000 1.112 137 K HN 0.236 nan 8.250 nan 0.000 0.427 138 P HA 0.172 nan 4.420 nan 0.000 0.281 138 P C -0.144 177.153 177.300 -0.005 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 4.180 4.170 -0.002 0.000 0.284 139 I C 1.040 177.172 176.117 0.024 0.000 1.159 139 I CA -0.176 61.136 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 7.208 127.134 119.914 0.020 0.000 2.763 140 V HA -0.053 4.066 4.120 -0.002 0.000 0.306 140 V C 0.474 176.575 176.094 0.012 0.000 1.059 140 V CA 0.020 62.327 62.300 0.012 0.000 1.138 140 V CB 0.738 32.568 31.823 0.012 0.000 0.940 140 V HN 0.723 nan 8.190 nan 0.000 0.489 141 Q N 4.212 124.012 119.800 -0.000 0.000 2.509 141 Q HA 0.280 4.619 4.340 -0.002 0.000 0.230 141 Q C -0.257 175.740 176.000 -0.006 0.000 1.089 141 Q CA -0.276 55.523 55.803 -0.006 0.000 0.901 141 Q CB 0.868 29.592 28.738 -0.023 0.000 1.208 141 Q HN 0.790 nan 8.270 nan 0.000 0.529 142 T N 1.524 116.079 114.554 0.001 0.000 2.817 142 T HA 0.101 4.450 4.350 -0.002 0.000 0.295 142 T C 0.289 174.985 174.700 -0.006 0.000 0.958 142 T CA 0.126 62.227 62.100 0.001 0.000 1.157 142 T CB 0.414 69.287 68.868 0.009 0.000 0.898 142 T HN 0.262 nan 8.240 nan 0.000 0.536 143 S N 3.374 119.071 115.700 -0.006 0.000 2.475 143 S HA 0.246 4.715 4.470 -0.002 0.000 0.249 143 S C 0.396 174.993 174.600 -0.006 0.000 1.298 143 S CA -0.815 57.380 58.200 -0.009 0.000 1.125 143 S CB 0.407 63.601 63.200 -0.011 0.000 1.054 143 S HN 0.696 nan 8.310 nan 0.000 0.484 144 T N 4.509 119.060 114.554 -0.005 0.000 2.752 144 T HA 0.401 4.750 4.350 -0.002 0.000 0.295 144 T C -0.019 174.679 174.700 -0.003 0.000 0.923 144 T CA 0.034 62.133 62.100 -0.001 0.000 1.112 144 T CB -0.119 68.750 68.868 0.001 0.000 0.884 144 T HN 0.338 nan 8.240 nan 0.000 0.525 145 L N 2.327 123.549 121.223 -0.001 0.000 2.309 145 L HA 0.492 4.831 4.340 -0.002 0.000 0.261 145 L C 1.088 177.958 176.870 -0.000 0.000 1.021 145 L CA -0.868 53.971 54.840 -0.002 0.000 0.823 145 L CB 1.989 44.046 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 4.692 4.640 -0.002 0.000 0.228 146 D C 0.094 176.393 176.300 -0.001 0.000 0.978 146 D CA 0.803 54.804 54.000 0.001 0.000 0.905 146 D CB 0.849 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 -0.683 115.015 115.700 -0.003 0.000 2.541 147 S HA 0.645 5.114 4.470 -0.002 0.000 0.280 147 S C -1.110 173.486 174.600 -0.006 0.000 1.112 147 S CA -0.709 57.488 58.200 -0.005 0.000 0.925 147 S CB 0.801 63.998 63.200 -0.004 0.000 1.067 147 S HN 0.104 nan 8.310 nan 0.000 0.479 148 I N 2.845 123.411 120.570 -0.008 0.000 2.509 148 I HA 0.403 4.572 4.170 -0.002 0.000 0.293 148 I C -0.351 175.760 176.117 -0.010 0.000 1.020 148 I CA -0.523 60.772 61.300 -0.009 0.000 1.088 148 I CB 2.427 40.421 38.000 -0.009 0.000 1.267 148 I HN 0.515 nan 8.210 nan 0.000 0.430 149 S N 4.843 120.537 115.700 -0.010 0.000 2.150 149 S HA 0.302 4.771 4.470 -0.002 0.000 0.171 149 S C -0.431 174.163 174.600 -0.011 0.000 1.620 149 S CA -0.359 57.834 58.200 -0.011 0.000 1.190 149 S CB 0.873 64.068 63.200 -0.010 0.000 1.102 149 S HN 0.363 nan 8.310 nan 0.000 0.464 150 V N 2.800 122.707 119.914 -0.012 0.000 2.612 150 V HA 0.405 4.524 4.120 -0.002 0.000 0.301 150 V C 0.378 176.465 176.094 -0.013 0.000 1.046 150 V CA -0.510 61.783 62.300 -0.012 0.000 0.946 150 V CB 1.579 33.395 31.823 -0.011 0.000 1.003 150 V HN 0.634 nan 8.190 nan 0.000 0.459 151 N N 2.812 121.505 118.700 -0.012 0.000 2.245 151 N HA 0.095 4.834 4.740 -0.002 0.000 0.185 151 N C -0.361 175.142 175.510 -0.012 0.000 1.036 151 N CA 0.805 53.847 53.050 -0.012 0.000 0.857 151 N CB 0.269 38.750 38.487 -0.011 0.000 1.015 151 N HN 0.731 nan 8.380 nan 0.000 0.436 152 D N -0.580 119.814 120.400 -0.011 0.000 2.490 152 D HA 0.499 5.138 4.640 -0.002 0.000 0.232 152 D C -0.794 175.500 176.300 -0.010 0.000 1.053 152 D CA -0.371 53.622 54.000 -0.011 0.000 0.914 152 D CB 2.714 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 0.584 120.178 119.600 -0.010 0.000 2.421 153 M HA 0.456 4.935 4.480 -0.002 0.000 0.287 153 M C -1.817 174.478 176.300 -0.008 0.000 1.183 153 M CA -0.279 55.016 55.300 -0.009 0.000 0.916 153 M CB 2.298 34.892 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 4.946 4.350 -0.002 0.000 0.291 154 T C -0.968 173.728 174.700 -0.007 0.000 0.998 154 T CA -0.588 61.508 62.100 -0.007 0.000 0.967 154 T CB 1.342 70.206 68.868 -0.007 0.000 0.954 154 T HN 0.421 nan 8.240 nan 0.000 0.441 155 V N 3.194 123.104 119.914 -0.006 0.000 2.459 155 V HA 0.391 4.510 4.120 -0.002 0.000 0.295 155 V C 1.176 177.267 176.094 -0.005 0.000 1.029 155 V CA -0.566 61.731 62.300 -0.006 0.000 0.874 155 V CB 1.725 33.545 31.823 -0.005 0.000 0.985 155 V HN 1.063 nan 8.190 nan 0.000 0.438 156 S N 2.355 118.051 115.700 -0.006 0.000 2.503 156 S HA 0.210 4.679 4.470 -0.002 0.000 0.215 156 S C 1.072 175.670 174.600 -0.004 0.000 1.003 156 S CA 0.422 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 0.800 109.597 108.800 -0.004 0.000 2.727 157 G HA2 0.654 4.613 3.960 -0.002 0.000 0.212 157 G HA3 0.654 4.613 3.960 -0.002 0.000 0.212 157 G C -0.502 174.397 174.900 -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 -1.046 114.653 115.700 -0.000 0.000 2.570 158 S HA 0.556 5.025 4.470 -0.002 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 64.992 63.200 0.002 0.000 1.124 158 S HN 0.397 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 4.504 4.170 -0.002 0.000 0.290 159 I C -0.731 175.387 176.117 0.000 0.000 0.994 159 I CA -0.533 60.767 61.300 -0.001 0.000 1.191 159 I CB 1.436 39.434 38.000 -0.003 0.000 1.343 159 I HN 0.512 nan 8.210 nan 0.000 0.458 160 D N 6.606 127.007 120.400 0.001 0.000 2.316 160 D HA 0.385 5.024 4.640 -0.002 0.000 0.245 160 D C -0.533 175.767 176.300 -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 2.024 121.937 119.914 -0.001 0.000 2.769 161 V HA 0.732 4.851 4.120 -0.002 0.000 0.312 161 V C -2.420 173.671 176.094 -0.006 0.000 1.058 161 V CA -2.321 59.975 62.300 -0.006 0.000 0.952 161 V CB 1.303 33.120 31.823 -0.010 0.000 1.019 161 V HN 0.405 nan 8.190 nan 0.000 0.445 162 P HA 0.287 nan 4.420 nan 0.000 0.265 162 P C -0.620 176.673 177.300 -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 5.094 125.010 119.914 0.004 0.000 2.394 163 V HA 0.324 4.443 4.120 -0.002 0.000 0.282 163 V C 0.120 176.238 176.094 0.040 0.000 1.031 163 V CA -0.331 61.978 62.300 0.016 0.000 0.881 163 V CB 1.310 33.149 31.823 0.026 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.412 122.249 119.800 0.061 0.000 2.340 164 Q HA 0.661 5.000 4.340 -0.002 0.000 0.268 164 Q C -0.242 175.967 176.000 0.350 0.000 1.031 164 Q CA -0.397 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 -0.309 114.428 114.554 0.306 0.000 2.856 165 T HA 0.831 5.180 4.350 -0.002 0.000 0.283 165 T C -1.035 173.686 174.700 0.035 0.000 1.008 165 T CA -0.848 61.375 62.100 0.205 0.000 0.997 165 T CB 1.198 70.128 68.868 0.103 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.532 122.625 121.223 -0.217 0.000 2.482 166 L HA 0.668 5.008 4.340 -0.002 0.000 0.263 166 L C -0.959 175.770 176.870 -0.236 0.000 0.957 166 L CA -0.215 54.388 54.840 -0.395 0.000 0.836 166 L CB 2.641 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 4.892 4.350 -0.002 0.000 0.308 167 T C -0.712 173.960 174.700 -0.045 0.000 1.041 167 T CA -0.339 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 3.902 123.797 119.914 -0.032 0.000 2.370 168 V HA 0.281 4.400 4.120 -0.002 0.000 0.279 168 V C 0.298 176.418 176.094 0.042 0.000 1.029 168 V CA -0.791 61.510 62.300 0.002 0.000 0.870 168 V CB 1.417 33.237 31.823 -0.004 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.975 124.206 120.200 0.051 0.000 1.856 169 E HA 0.276 4.625 4.350 -0.002 0.000 0.263 169 E C 1.222 177.869 176.600 0.079 0.000 1.137 169 E CA -0.007 56.431 56.400 0.063 0.000 1.007 169 E CB 1.085 30.814 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.470 125.343 122.820 0.087 0.000 1.958 170 A HA -0.018 4.301 4.320 -0.002 0.000 0.221 170 A C 1.221 178.859 177.584 0.091 0.000 1.178 170 A CA 1.590 53.684 52.037 0.096 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 -3.175 105.666 108.800 0.069 0.000 2.479 171 G HA2 0.221 4.180 3.960 -0.002 0.000 0.686 171 G HA3 0.221 4.180 3.960 -0.002 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 -1.494 117.186 118.700 -0.034 0.000 2.857 172 N HA -0.057 4.682 4.740 -0.002 0.000 0.242 172 N C 1.616 177.068 175.510 -0.097 0.000 0.983 172 N CA 3.378 56.371 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 -1.758 107.016 108.800 -0.043 0.000 2.145 173 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.145 173 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.145 173 G C -0.580 174.331 174.900 0.018 0.000 1.017 173 G CA -0.113 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 0.761 122.009 121.223 0.043 0.000 2.317 174 L HA 0.861 5.200 4.340 -0.002 0.000 0.281 174 L C -0.120 176.831 176.870 0.136 0.000 1.024 174 L CA -0.761 54.146 54.840 0.111 0.000 0.810 174 L CB 1.865 44.008 42.059 0.140 0.000 1.240 174 L HN 0.261 nan 8.230 nan 0.000 0.427 175 Q N 4.351 124.265 119.800 0.191 0.000 2.337 175 Q HA 0.616 4.955 4.340 -0.002 0.000 0.270 175 Q C -1.999 174.124 176.000 0.205 0.000 1.043 175 Q CA -0.656 55.263 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 3.169 124.464 121.223 0.120 0.000 2.343 176 L HA 0.402 4.741 4.340 -0.002 0.000 0.278 176 L C -0.495 176.402 176.870 0.045 0.000 0.996 176 L CA -0.693 54.161 54.840 0.023 0.000 0.831 176 L CB 1.958 43.994 42.059 -0.038 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.420 124.269 119.800 0.082 0.000 2.465 177 Q HA 0.413 4.752 4.340 -0.002 0.000 0.237 177 Q C -1.206 174.815 176.000 0.035 0.000 1.051 177 Q CA -0.667 55.203 55.803 0.111 0.000 0.874 177 Q CB 1.206 30.135 28.738 0.318 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.353 123.574 121.223 -0.003 0.000 2.312 178 L HA 0.436 4.775 4.340 -0.002 0.000 0.281 178 L C 0.315 177.279 176.870 0.158 0.000 1.070 178 L CA 0.074 54.954 54.840 0.066 0.000 0.805 178 L CB 1.662 43.746 42.059 0.042 0.000 1.174 178 L HN 0.349 nan 8.230 nan 0.000 0.434 179 T N 2.519 117.182 114.554 0.182 0.000 3.068 179 T HA 0.222 4.571 4.350 -0.002 0.000 0.364 179 T C -0.316 174.451 174.700 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 3.271 123.754 120.400 0.138 0.000 2.258 180 K HA 0.342 4.662 4.320 -0.002 0.000 0.284 180 K C -0.488 176.068 176.600 -0.074 0.000 1.051 180 K CA -0.431 55.799 56.287 -0.094 0.000 0.923 180 K CB 0.487 32.709 32.500 -0.464 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.346 123.701 120.400 -0.075 0.000 2.397 181 K HA 0.123 4.442 4.320 -0.002 0.000 0.253 181 K C -0.349 176.221 176.600 -0.050 0.000 0.932 181 K CA -0.766 55.494 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 0.818 nan 8.250 nan 0.000 0.424 182 N N 2.484 121.157 118.700 -0.045 0.000 2.753 182 N HA -0.248 4.491 4.740 -0.002 0.000 0.251 182 N C -0.769 174.705 175.510 -0.061 0.000 1.097 182 N CA 1.204 54.228 53.050 -0.043 0.000 0.786 182 N CB -1.044 37.425 38.487 -0.030 0.000 1.137 182 N HN 0.964 nan 8.380 nan 0.000 0.566 183 N N -1.912 116.733 118.700 -0.092 0.000 2.741 183 N HA -0.257 4.482 4.740 -0.002 0.000 0.250 183 N C -0.039 175.411 175.510 -0.100 0.000 1.115 183 N CA 1.455 54.432 53.050 -0.122 0.000 0.724 183 N CB -0.974 37.456 38.487 -0.095 0.000 1.090 183 N HN 0.777 nan 8.380 nan 0.000 0.558 184 D N -0.462 119.890 120.400 -0.080 0.000 3.093 184 D HA 0.169 4.808 4.640 -0.002 0.000 0.206 184 D C -0.049 176.252 176.300 0.002 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 0.074 nan 8.370 nan 0.000 0.285 185 L N 2.404 123.650 121.223 0.038 0.000 2.360 185 L HA 0.487 4.826 4.340 -0.002 0.000 0.276 185 L C -1.176 175.579 176.870 -0.191 0.000 1.121 185 L CA -0.013 54.814 54.840 -0.021 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 6.855 126.529 119.914 -0.401 0.000 2.577 186 V HA 0.436 4.555 4.120 -0.002 0.000 0.303 186 V C -0.086 175.834 176.094 -0.289 0.000 1.042 186 V CA -0.540 61.530 62.300 -0.384 0.000 0.872 186 V CB 1.593 33.075 31.823 -0.567 0.000 0.998 186 V HN 0.573 nan 8.190 nan 0.000 0.423 187 I N 4.868 125.373 120.570 -0.109 0.000 2.330 187 I HA 0.422 4.591 4.170 -0.002 0.000 0.289 187 I C -0.433 175.669 176.117 -0.024 0.000 1.001 187 I CA -0.707 60.557 61.300 -0.060 0.000 1.193 187 I CB 1.799 39.770 38.000 -0.049 0.000 1.345 187 I HN 0.325 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 4.539 4.120 -0.002 0.000 0.278 188 V C 0.197 176.115 176.094 -0.293 0.000 1.037 188 V CA -0.695 61.526 62.300 -0.132 0.000 0.900 188 V CB 1.237 32.972 31.823 -0.148 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.641 123.973 120.500 -0.281 0.000 2.338 189 R HA 0.557 4.896 4.340 -0.002 0.000 0.317 189 R C -1.216 174.730 176.300 -0.590 0.000 0.968 189 R CA -0.370 55.499 56.100 -0.386 0.000 0.849 189 R CB 1.354 31.512 30.300 -0.237 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.338 123.029 119.950 -0.432 0.000 2.410 190 F HA 0.381 4.907 4.527 -0.002 0.000 0.348 190 F C -0.029 175.439 175.800 -0.552 0.000 1.106 190 F CA 0.064 57.899 58.000 -0.276 0.000 1.163 190 F CB 0.528 39.520 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 0.479 176.360 175.800 0.136 0.000 1.088 191 F CA -0.985 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 0.670 109.659 108.800 0.315 0.000 2.627 192 G HA2 0.147 4.106 3.960 -0.002 0.000 0.214 192 G HA3 0.147 4.106 3.960 -0.002 0.000 0.214 192 G C -1.290 173.687 174.900 0.128 0.000 1.331 192 G CA -0.673 44.533 45.100 0.177 0.000 0.891 192 G HN 0.877 nan 8.290 nan 0.000 0.539 193 S N -0.404 115.339 115.700 0.072 0.000 2.789 193 S HA 0.543 5.012 4.470 -0.002 0.000 0.286 193 S C 0.066 174.657 174.600 -0.015 0.000 1.153 193 S CA -0.333 57.891 58.200 0.040 0.000 1.084 193 S CB 1.620 64.841 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 0.559 4.678 4.120 -0.002 0.000 0.291 194 V C 0.453 176.431 176.094 -0.192 0.000 1.039 194 V CA -0.128 62.074 62.300 -0.163 0.000 1.055 194 V CB 0.825 32.465 31.823 -0.305 0.000 0.969 194 V HN 0.958 nan 8.190 nan 0.000 0.482 195 S N 2.514 118.084 115.700 -0.217 0.000 2.536 195 S HA 0.588 5.058 4.470 -0.002 0.000 0.271 195 S C -0.586 173.869 174.600 -0.243 0.000 1.134 195 S CA -1.028 57.047 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 -0.256 118.291 118.700 -0.254 0.000 2.610 196 N HA -0.142 4.597 4.740 -0.002 0.000 0.271 196 N C -1.260 174.046 175.510 -0.340 0.000 1.146 196 N CA 0.887 53.779 53.050 -0.262 0.000 0.711 196 N CB -1.244 37.125 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 -0.443 0.000 2.841 197 I HA 0.341 4.510 4.170 -0.002 0.000 0.298 197 I C -1.084 174.720 176.117 -0.522 0.000 1.304 197 I CA -0.351 60.620 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 0.227 nan 8.210 nan 0.000 0.432 198 Q N 4.431 123.938 119.800 -0.489 0.000 2.297 198 Q HA 0.510 4.849 4.340 -0.002 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 1.892 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 -0.273 120.215 120.400 0.147 0.000 2.412 199 K HA 0.328 4.647 4.320 -0.002 0.000 0.281 199 K C 0.568 177.076 176.600 -0.154 0.000 1.027 199 K CA 0.468 56.815 56.287 0.099 0.000 0.989 199 K CB 0.248 32.815 32.500 0.112 0.000 0.935 199 K HN 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.236 110.528 108.800 -0.846 0.000 2.179 200 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.260 200 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.260 200 G C -0.702 173.931 174.900 -0.445 0.000 0.977 200 G CA -0.027 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 0.904 121.999 121.300 -0.342 0.000 2.313 201 W HA 0.669 5.328 4.660 -0.002 0.000 0.328 201 W C 0.640 177.093 176.519 -0.110 0.000 1.197 201 W CA -0.711 56.536 57.345 -0.163 0.000 1.235 201 W CB 0.461 29.853 29.460 -0.113 0.000 1.158 201 W HN 0.209 nan 8.180 nan 0.000 0.578 202 N N 1.407 120.172 118.700 0.109 0.000 2.399 202 N HA 0.187 4.926 4.740 -0.002 0.000 0.250 202 N C -0.208 175.380 175.510 0.130 0.000 1.272 202 N CA -0.134 52.963 53.050 0.078 0.000 0.928 202 N CB 0.427 38.949 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 0.089 0.000 2.180 203 M HA 0.079 4.558 4.480 -0.002 0.000 0.358 203 M C 1.392 177.777 176.300 0.141 0.000 1.233 203 M CA -0.049 55.309 55.300 0.096 0.000 1.114 203 M CB 0.981 33.626 32.600 0.075 0.000 1.594 203 M HN 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.459 118.225 115.700 0.111 0.000 2.368 204 S HA -0.047 4.422 4.470 -0.002 0.000 0.225 204 S C 1.160 175.839 174.600 0.131 0.000 1.030 204 S CA 0.856 59.124 58.200 0.114 0.000 0.999 204 S CB -0.592 62.644 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.448 110.321 108.800 0.122 0.000 2.580 205 G HA2 0.414 4.374 3.960 -0.002 0.000 0.225 205 G HA3 0.414 4.374 3.960 -0.002 0.000 0.225 205 G C -0.218 174.802 174.900 0.201 0.000 1.521 205 G CA -0.091 45.084 45.100 0.125 0.000 1.068 205 G HN 0.420 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 -0.002 0.000 0.312 206 T C -0.688 174.212 174.700 0.334 0.000 1.071 206 T CA 0.197 62.422 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 1.055 122.373 121.300 0.030 0.000 2.436 207 W HA 0.493 5.151 4.660 -0.002 0.000 0.347 207 W C -0.381 176.158 176.519 0.034 0.000 1.136 207 W CA -1.213 56.155 57.345 0.037 0.000 1.286 207 W CB 0.488 29.971 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 4.063 4.120 -0.002 0.000 0.291 208 V C -0.071 176.140 176.094 0.195 0.000 1.039 208 V CA -0.360 62.024 62.300 0.139 0.000 1.055 208 V CB -0.195 31.681 31.823 0.088 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.127 123.626 120.400 0.164 0.000 2.400 209 D HA 0.116 4.755 4.640 -0.002 0.000 0.238 209 D C 1.180 177.621 176.300 0.236 0.000 1.157 209 D CA -0.124 53.989 54.000 0.188 0.000 0.889 209 D CB 0.495 41.393 40.800 0.164 0.000 1.199 209 D HN 0.442 nan 8.370 nan 0.000 0.436 210 R N 1.735 122.351 120.500 0.193 0.000 2.119 210 R HA -0.146 4.193 4.340 -0.002 0.000 0.246 210 R C -0.846 175.553 176.300 0.166 0.000 1.146 210 R CA 1.451 57.650 56.100 0.165 0.000 0.962 210 R CB -0.759 29.614 30.300 0.121 0.000 0.863 210 R HN 0.424 nan 8.270 nan 0.000 0.442 211 P HA -0.084 nan 4.420 nan 0.000 0.226 211 P C 0.280 177.579 177.300 -0.001 0.000 1.153 211 P CA 1.182 64.332 63.100 0.084 0.000 0.777 211 P CB 0.083 31.827 31.700 0.073 0.000 0.794 212 F N -1.167 118.842 119.950 0.099 0.000 2.727 212 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 212 F C 1.198 177.106 175.800 0.181 0.000 1.097 212 F CA -0.337 57.744 58.000 0.136 0.000 1.330 212 F CB 0.065 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 2.576 123.236 120.500 0.266 0.000 2.401 213 R HA 0.144 4.483 4.340 -0.002 0.000 0.299 213 R C -2.298 174.108 176.300 0.175 0.000 1.064 213 R CA -1.489 54.723 56.100 0.187 0.000 1.000 213 R CB -0.065 30.323 30.300 0.147 0.000 0.973 213 R HN -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.094 nan 4.420 nan 0.000 0.276 214 P C -0.217 177.144 177.300 0.102 0.000 1.261 214 P CA -0.254 62.951 63.100 0.176 0.000 0.800 214 P CB 0.945 32.719 31.700 0.123 0.000 1.066 215 A N 0.615 123.497 122.820 0.103 0.000 1.929 215 A HA 0.281 4.600 4.320 -0.002 0.000 0.216 215 A C 1.203 178.817 177.584 0.050 0.000 1.176 215 A CA 1.704 53.782 52.037 0.069 0.000 0.628 215 A CB -0.929 18.110 19.000 0.065 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.540 121.309 122.820 0.047 0.000 2.430 216 A HA 0.580 4.899 4.320 -0.002 0.000 0.300 216 A C -0.264 177.318 177.584 -0.004 0.000 1.124 216 A CA -0.222 51.829 52.037 0.023 0.000 0.766 216 A CB 0.806 19.822 19.000 0.026 0.000 1.328 216 A HN 0.916 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 4.272 4.120 -0.002 0.000 0.281 217 V C -0.519 175.540 176.094 -0.058 0.000 1.005 217 V CA 0.332 62.608 62.300 -0.041 0.000 1.089 217 V CB 0.161 31.969 31.823 -0.024 0.000 0.978 217 V HN 0.711 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 0.381 4.720 4.340 -0.002 0.000 0.257 218 Q C -0.165 175.787 176.000 -0.080 0.000 0.941 218 Q CA -0.096 55.631 55.803 -0.126 0.000 0.931 218 Q CB 1.621 30.190 28.738 -0.282 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.736 119.412 115.700 -0.040 0.000 2.411 219 S HA 0.369 4.838 4.470 -0.002 0.000 0.304 219 S C 0.183 174.798 174.600 0.026 0.000 1.098 219 S CA -0.488 57.732 58.200 0.035 0.000 1.068 219 S CB 0.045 63.187 63.200 -0.097 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.862 125.147 121.223 0.104 0.000 2.265 220 L HA 0.433 4.772 4.340 -0.002 0.000 0.289 220 L C -0.259 176.684 176.870 0.121 0.000 1.033 220 L CA -0.873 54.038 54.840 0.118 0.000 0.814 220 L CB 1.090 43.238 42.059 0.149 0.000 1.203 220 L HN 0.296 nan 8.230 nan 0.000 0.423 221 V N 2.667 122.566 119.914 -0.026 0.000 2.555 221 V HA 0.552 4.671 4.120 -0.002 0.000 0.286 221 V C 0.832 176.638 176.094 -0.480 0.000 1.044 221 V CA -0.162 61.992 62.300 -0.243 0.000 1.026 221 V CB 0.982 32.685 31.823 -0.200 0.000 0.981 221 V HN 0.902 nan 8.190 nan 0.000 0.480 222 G N 2.366 110.421 108.800 -1.241 0.000 3.108 222 G HA2 0.632 4.591 3.960 -0.002 0.000 0.268 222 G HA3 0.632 4.591 3.960 -0.002 0.000 0.268 222 G C -1.358 172.855 174.900 -1.146 0.000 1.361 222 G CA -0.430 43.589 45.100 -1.803 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.936 117.659 119.070 -0.792 0.000 2.996 223 H HA 0.383 4.938 4.556 -0.002 0.000 0.368 223 H C -1.452 173.809 175.328 -0.111 0.000 1.185 223 H CA -0.577 55.287 56.048 -0.307 0.000 1.160 223 H CB 1.950 31.619 29.762 -0.155 0.000 1.820 223 H HN 0.234 nan 8.280 nan 0.000 0.547 224 F N 2.306 121.990 119.950 -0.444 0.000 2.404 224 F HA 0.373 4.899 4.527 -0.002 0.000 0.358 224 F C 1.043 176.673 175.800 -0.283 0.000 1.120 224 F CA -0.378 57.481 58.000 -0.236 0.000 1.144 224 F CB 0.885 39.792 39.000 -0.155 0.000 1.133 224 F HN 0.518 nan 8.300 nan 0.000 0.495 225 A N 2.896 125.792 122.820 0.127 0.000 2.566 225 A HA 0.387 4.706 4.320 -0.002 0.000 0.245 225 A C 1.342 179.005 177.584 0.133 0.000 1.056 225 A CA 0.571 52.707 52.037 0.164 0.000 0.757 225 A CB -0.785 18.306 19.000 0.153 0.000 0.979 225 A HN 1.600 nan 8.150 nan 0.000 0.508 226 G N 2.191 111.085 108.800 0.155 0.000 2.153 226 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.252 226 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.252 226 G C 0.270 175.232 174.900 0.103 0.000 0.994 226 G CA 0.823 45.993 45.100 0.117 0.000 0.698 226 G HN 0.997 nan 8.290 nan 0.000 0.521 227 R N -0.941 119.632 120.500 0.123 0.000 2.905 227 R HA 0.543 4.882 4.340 -0.002 0.000 0.260 227 R C -0.194 176.212 176.300 0.178 0.000 1.086 227 R CA -0.285 55.868 56.100 0.089 0.000 0.978 227 R CB 0.731 31.045 30.300 0.024 0.000 1.215 227 R HN 0.149 nan 8.270 nan 0.000 0.480 228 D N -1.189 119.300 120.400 0.150 0.000 2.424 228 D HA 0.004 4.643 4.640 -0.002 0.000 0.220 228 D C -0.172 176.244 176.300 0.193 0.000 1.150 228 D CA -0.207 53.916 54.000 0.205 0.000 0.831 228 D CB 0.352 41.225 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 0.662 5.011 4.350 -0.002 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 1.911 70.841 68.868 0.104 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.534 117.438 115.700 0.340 0.000 2.745 230 S HA 0.942 5.412 4.470 -0.002 0.000 0.306 230 S C -0.882 173.876 174.600 0.264 0.000 1.137 230 S CA -1.044 57.286 58.200 0.216 0.000 0.900 230 S CB 1.305 64.570 63.200 0.109 0.000 1.176 230 S HN 1.144 nan 8.310 nan 0.000 0.520 231 F N -1.805 118.008 119.950 -0.229 0.000 2.711 231 F HA 0.780 5.306 4.527 -0.001 0.000 0.313 231 F C -1.008 174.597 175.800 -0.324 0.000 1.141 231 F CA -0.930 56.865 58.000 -0.341 0.000 0.941 231 F CB 1.397 40.028 39.000 -0.614 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.493 120.352 119.070 -0.353 0.000 2.954 232 H HA 0.648 5.203 4.556 -0.001 0.000 0.361 232 H C -1.947 173.324 175.328 -0.094 0.000 1.122 232 H CA -0.916 54.959 56.048 -0.288 0.000 1.217 232 H CB 2.097 31.738 29.762 -0.203 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.437 121.025 120.570 0.029 0.000 2.562 233 I HA 0.490 4.659 4.170 -0.002 0.000 0.301 233 I C -1.185 175.026 176.117 0.158 0.000 1.003 233 I CA -0.838 60.526 61.300 0.107 0.000 1.127 233 I CB 2.083 40.261 38.000 0.298 0.000 1.304 233 I HN 0.331 nan 8.210 nan 0.000 0.446 234 D N 6.197 126.699 120.400 0.170 0.000 2.427 234 D HA 0.459 5.098 4.640 -0.002 0.000 0.226 234 D C -0.436 175.887 176.300 0.038 0.000 1.076 234 D CA 0.007 54.088 54.000 0.134 0.000 0.849 234 D CB 1.416 42.350 40.800 0.223 0.000 1.052 234 D HN 0.462 nan 8.370 nan 0.000 0.515 235 I N 3.261 123.804 120.570 -0.046 0.000 2.256 235 I HA 0.108 4.277 4.170 -0.002 0.000 0.294 235 I C 0.399 176.445 176.117 -0.118 0.000 1.127 235 I CA -0.593 60.638 61.300 -0.116 0.000 1.247 235 I CB -0.047 37.839 38.000 -0.189 0.000 1.460 235 I HN 0.175 nan 8.210 nan 0.000 0.511 236 N N 7.801 126.441 118.700 -0.101 0.000 2.415 236 N HA 0.080 4.819 4.740 -0.002 0.000 0.248 236 N C -1.649 173.828 175.510 -0.056 0.000 1.271 236 N CA -1.071 51.935 53.050 -0.072 0.000 0.913 236 N CB 0.516 38.955 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 0.781 178.113 177.300 0.053 0.000 1.147 237 P CA 1.025 64.139 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 -0.968 117.764 118.700 0.053 0.000 2.461 238 N HA 0.007 4.747 4.740 -0.002 0.000 0.188 238 N C 1.340 176.970 175.510 0.200 0.000 1.134 238 N CA 1.111 54.247 53.050 0.143 0.000 0.878 238 N CB -0.694 37.910 38.487 0.195 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.013 108.833 108.800 0.033 0.000 2.232 239 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.226 239 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.226 239 G C 0.036 174.687 174.900 -0.415 0.000 0.996 239 G CA 0.239 45.350 45.100 0.020 0.000 0.626 239 G HN 0.789 nan 8.290 nan 0.000 0.509 240 S N 0.355 115.482 115.700 -0.955 0.000 2.562 240 S HA 0.626 5.095 4.470 -0.002 0.000 0.281 240 S C 0.141 174.388 174.600 -0.588 0.000 1.333 240 S CA -0.185 57.188 58.200 -1.378 0.000 1.052 240 S CB 1.396 63.852 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 4.470 4.170 -0.002 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 1.800 39.763 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 4.520 4.350 -0.002 0.000 0.283 242 T C -0.559 174.192 174.700 0.084 0.000 0.988 242 T CA -0.431 61.702 62.100 0.055 0.000 0.957 242 T CB 0.955 69.889 68.868 0.111 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.751 124.955 121.300 -0.160 0.000 2.216 243 W HA 0.224 4.884 4.660 -0.001 0.000 0.326 243 W C -1.318 174.968 176.519 -0.389 0.000 1.319 243 W CA -0.757 56.497 57.345 -0.152 0.000 1.213 243 W CB 0.478 29.871 29.460 -0.111 0.000 1.171 243 W HN 0.870 nan 8.180 nan 0.000 0.557 244 W N 4.797 125.606 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.942 4.660 -0.001 0.000 0.297 244 W C 0.696 176.775 176.519 -0.733 0.000 0.891 244 W CA -0.344 56.587 57.345 -0.690 0.000 2.000 244 W CB 0.330 29.324 29.460 -0.777 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.503 108.680 108.800 -1.038 0.000 2.736 245 G HA2 0.653 4.612 3.960 -0.002 0.000 0.229 245 G HA3 0.653 4.612 3.960 -0.002 0.000 0.229 245 G C -0.264 174.746 174.900 0.184 0.000 1.380 245 G CA -0.393 44.469 45.100 -0.397 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.488 122.565 122.820 0.389 0.000 2.351 246 A HA 0.492 4.811 4.320 -0.002 0.000 0.257 246 A C 0.160 177.969 177.584 0.374 0.000 1.087 246 A CA -0.512 51.710 52.037 0.308 0.000 0.798 246 A CB 0.056 19.159 19.000 0.172 0.000 1.033 246 A HN 0.503 nan 8.150 nan 0.000 0.488 247 N N 0.974 119.772 118.700 0.163 0.000 2.483 247 N HA 0.243 4.982 4.740 -0.002 0.000 0.264 247 N C -0.482 174.978 175.510 -0.084 0.000 1.197 247 N CA 0.160 53.219 53.050 0.015 0.000 0.927 247 N CB 0.442 38.899 38.487 -0.050 0.000 1.065 247 N HN 0.398 nan 8.380 nan 0.000 0.461 248 I N 1.662 122.104 120.570 -0.213 0.000 2.377 248 I HA 0.185 4.354 4.170 -0.002 0.000 0.293 248 I C 0.650 176.624 176.117 -0.238 0.000 0.987 248 I CA -0.891 60.259 61.300 -0.251 0.000 1.185 248 I CB 1.018 38.806 38.000 -0.352 0.000 1.341 248 I HN 0.527 nan 8.210 nan 0.000 0.455 249 D N 5.413 125.700 120.400 -0.189 0.000 2.478 249 D HA 0.202 4.841 4.640 -0.002 0.000 0.274 249 D C 1.154 177.361 176.300 -0.155 0.000 1.234 249 D CA -0.598 53.305 54.000 -0.162 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 4.204 4.320 -0.002 0.000 0.208 250 K C 0.218 176.758 176.600 -0.100 0.000 1.047 250 K CA 1.029 57.251 56.287 -0.109 0.000 0.928 250 K CB -1.111 31.337 32.500 -0.087 0.000 0.716 250 K HN 0.371 nan 8.250 nan 0.000 0.446 251 T N 4.312 118.808 114.554 -0.097 0.000 2.867 251 T HA 0.144 4.493 4.350 -0.002 0.000 0.297 251 T C -2.457 172.185 174.700 -0.097 0.000 0.989 251 T CA -1.157 60.891 62.100 -0.086 0.000 1.159 251 T CB 0.927 69.746 68.868 -0.081 0.000 0.928 251 T HN 0.201 nan 8.240 nan 0.000 0.538 252 P HA 0.506 nan 4.420 nan 0.000 0.292 252 P C -0.766 176.509 177.300 -0.041 0.000 1.287 252 P CA -0.617 62.443 63.100 -0.067 0.000 0.800 252 P CB 0.517 32.189 31.700 -0.046 0.000 0.945 253 I N 1.866 122.418 120.570 -0.028 0.000 2.378 253 I HA 0.496 4.665 4.170 -0.002 0.000 0.291 253 I C 0.560 176.754 176.117 0.128 0.000 0.992 253 I CA -1.065 60.252 61.300 0.030 0.000 1.154 253 I CB 1.662 39.631 38.000 -0.051 0.000 1.315 253 I HN 0.282 nan 8.210 nan 0.000 0.448 254 A N 4.189 127.085 122.820 0.127 0.000 2.546 254 A HA 0.419 4.738 4.320 -0.002 0.000 0.243 254 A C 0.420 178.106 177.584 0.171 0.000 1.063 254 A CA 0.068 52.188 52.037 0.139 0.000 0.757 254 A CB -0.336 18.740 19.000 0.126 0.000 0.991 254 A HN 0.752 nan 8.150 nan 0.000 0.503 255 T N 1.921 116.551 114.554 0.127 0.000 2.770 255 T HA 0.745 5.094 4.350 -0.002 0.000 0.283 255 T C -0.289 174.512 174.700 0.167 0.000 0.988 255 T CA -0.945 61.206 62.100 0.085 0.000 0.957 255 T CB 1.077 69.892 68.868 -0.088 0.000 0.930 255 T HN 0.671 nan 8.240 nan 0.000 0.443 256 R N 1.571 122.157 120.500 0.142 0.000 2.837 256 R HA 0.926 5.265 4.340 -0.002 0.000 0.271 256 R C -0.035 176.317 176.300 0.087 0.000 0.993 256 R CA -0.753 55.410 56.100 0.105 0.000 0.931 256 R CB 2.097 32.461 30.300 0.107 0.000 1.206 256 R HN 1.203 nan 8.270 nan 0.000 0.474 257 G N 0.922 109.785 108.800 0.106 0.000 2.347 257 G HA2 0.021 3.980 3.960 -0.002 0.000 0.321 257 G HA3 0.021 3.980 3.960 -0.002 0.000 0.321 257 G C -1.871 173.150 174.900 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 -0.733 118.029 118.700 0.104 0.000 2.296 258 N HA 0.729 5.469 4.740 -0.002 0.000 0.294 258 N C -0.045 175.491 175.510 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 40.715 38.487 -0.017 0.000 1.395 258 N HN 1.058 nan 8.380 nan 0.000 0.479 259 G N -0.057 108.749 108.800 0.010 0.000 2.683 259 G HA2 0.492 4.451 3.960 -0.002 0.000 0.299 259 G HA3 0.492 4.451 3.960 -0.002 0.000 0.299 259 G C -0.906 174.009 174.900 0.024 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 0.882 116.578 115.700 -0.007 0.000 2.509 260 S HA 0.868 5.338 4.470 -0.002 0.000 0.297 260 S C -0.646 173.935 174.600 -0.031 0.000 1.118 260 S CA -0.798 57.366 58.200 -0.061 0.000 1.074 260 S CB 1.347 64.458 63.200 -0.149 0.000 1.038 260 S HN 1.321 nan 8.310 nan 0.000 0.498 261 Y N -0.911 119.264 120.300 -0.208 0.000 2.638 261 Y HA 0.816 5.365 4.550 -0.002 0.000 0.335 261 Y C -2.060 173.726 175.900 -0.191 0.000 1.155 261 Y CA -1.980 55.988 58.100 -0.220 0.000 1.046 261 Y CB 0.640 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 2.366 122.364 119.950 0.080 0.000 2.422 262 F HA 0.540 5.066 4.527 -0.002 0.000 0.333 262 F C 0.906 176.771 175.800 0.108 0.000 1.095 262 F CA -1.107 56.889 58.000 -0.007 0.000 1.038 262 F CB 1.438 40.444 39.000 0.010 0.000 1.156 262 F HN 0.588 nan 8.300 nan 0.000 0.483 263 I N 0.764 121.466 120.570 0.219 0.000 2.296 263 I HA -0.073 4.097 4.170 -0.002 0.000 0.242 263 I C 1.101 177.295 176.117 0.128 0.000 1.087 263 I CA 0.643 62.054 61.300 0.185 0.000 1.393 263 I CB -0.103 37.948 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 4.319 4.320 -0.002 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