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 1jxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDDLSFKFKN FSQNGKDLSF QGNASVIETG VLQLNKVGNN LPDETGGIAR DATA SEQUENCE YIAPIHIWNC NTGELASFIT SFSFFMETSA NPKAATDGLT FFLAPPDSPL DATA SEQUENCE RRAGGYFGLF NDTKcDSSYQ TVAVEFDTIG SPVNFWDPGF PHIGIDVNcV DATA SEQUENCE KSINAERWNK RYGLNNVANV EIIYEASSKT LTASLTYPSD QTSISVTSIV DATA SEQUENCE DLKEILPEWV SVGFSGSTYI GRQATHEVLN WYFTSTFINT 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.769 174.600 0.282 0.000 1.055 1 S CA 0.000 58.375 58.200 0.291 0.000 1.107 1 S CB 0.000 63.358 63.200 0.263 0.000 0.593 2 D N 0.717 121.242 120.400 0.208 0.000 2.431 2 D HA 0.179 5.007 4.640 0.313 0.000 0.235 2 D C -0.649 175.780 176.300 0.215 0.000 0.980 2 D CA 0.548 54.690 54.000 0.237 0.000 0.912 2 D CB 0.213 41.088 40.800 0.126 0.000 1.056 2 D HN 0.535 nan 8.370 nan 0.000 0.494 3 D N 0.541 121.022 120.400 0.135 0.000 2.350 3 D HA 0.499 5.327 4.640 0.313 0.000 0.245 3 D C -0.459 175.889 176.300 0.081 0.000 1.036 3 D CA -0.338 53.709 54.000 0.078 0.000 0.848 3 D CB 2.750 43.579 40.800 0.049 0.000 1.307 3 D HN -0.091 nan 8.370 nan 0.000 0.469 4 L N 0.806 122.055 121.223 0.043 0.000 2.506 4 L HA 0.596 5.124 4.340 0.313 0.000 0.257 4 L C -1.576 175.262 176.870 -0.053 0.000 0.964 4 L CA -0.394 54.486 54.840 0.067 0.000 0.836 4 L CB 1.862 44.030 42.059 0.182 0.000 1.384 4 L HN 0.670 nan 8.230 nan 0.000 0.410 5 S N 2.405 118.056 115.700 -0.081 0.000 2.560 5 S HA 0.748 5.406 4.470 0.313 0.000 0.283 5 S C -1.196 173.273 174.600 -0.217 0.000 1.141 5 S CA -0.738 57.274 58.200 -0.314 0.000 0.902 5 S CB 1.630 64.669 63.200 -0.267 0.000 1.104 5 S HN 0.621 nan 8.310 nan 0.000 0.454 6 F N -0.834 118.907 119.950 -0.349 0.000 2.628 6 F HA 0.867 5.581 4.527 0.311 0.000 0.309 6 F C -1.045 174.579 175.800 -0.293 0.000 1.108 6 F CA -0.999 56.779 58.000 -0.371 0.000 0.971 6 F CB 1.551 40.205 39.000 -0.577 0.000 1.279 6 F HN 0.786 nan 8.300 nan 0.000 0.441 7 K N 2.717 123.121 120.400 0.007 0.000 2.397 7 K HA 0.697 5.205 4.320 0.313 0.000 0.253 7 K C -2.313 174.315 176.600 0.047 0.000 0.932 7 K CA -0.554 55.818 56.287 0.142 0.000 0.795 7 K CB 1.492 34.113 32.500 0.202 0.000 1.159 7 K HN 0.706 nan 8.250 nan 0.000 0.424 8 F N 4.049 124.045 119.950 0.076 0.000 2.402 8 F HA 0.369 5.086 4.527 0.317 0.000 0.355 8 F C 1.000 176.762 175.800 -0.062 0.000 1.123 8 F CA -0.652 57.271 58.000 -0.128 0.000 1.021 8 F CB 1.816 40.526 39.000 -0.484 0.000 1.160 8 F HN 0.491 nan 8.300 nan 0.000 0.451 9 K N 1.343 121.805 120.400 0.103 0.000 2.314 9 K HA 0.112 4.620 4.320 0.313 0.000 0.198 9 K C 0.453 177.136 176.600 0.138 0.000 1.045 9 K CA 0.465 56.828 56.287 0.128 0.000 0.988 9 K CB 0.313 32.866 32.500 0.089 0.000 0.783 9 K HN 0.543 nan 8.250 nan 0.000 0.484 10 N N -0.679 118.065 118.700 0.074 0.000 3.387 10 N HA 0.386 5.314 4.740 0.313 0.000 0.322 10 N C -1.638 173.888 175.510 0.026 0.000 1.588 10 N CA -0.502 52.643 53.050 0.159 0.000 0.778 10 N CB 1.658 40.233 38.487 0.146 0.000 1.883 10 N HN -0.225 nan 8.380 nan 0.000 0.628 11 F N 0.770 120.882 119.950 0.269 0.000 2.689 11 F HA 0.194 4.909 4.527 0.314 0.000 0.332 11 F C 0.072 176.004 175.800 0.219 0.000 1.209 11 F CA -0.674 57.503 58.000 0.295 0.000 1.028 11 F CB 1.597 40.742 39.000 0.242 0.000 1.291 11 F HN 0.251 nan 8.300 nan 0.000 0.500 12 S N 1.921 117.832 115.700 0.352 0.000 2.586 12 S HA 0.266 4.924 4.470 0.313 0.000 0.274 12 S C 0.485 175.225 174.600 0.234 0.000 1.281 12 S CA -0.784 57.560 58.200 0.240 0.000 1.035 12 S CB 1.649 64.954 63.200 0.176 0.000 0.962 12 S HN 0.769 nan 8.310 nan 0.000 0.512 13 Q N 1.097 120.994 119.800 0.163 0.000 2.515 13 Q HA -0.013 4.515 4.340 0.313 0.000 0.212 13 Q C 0.707 176.776 176.000 0.114 0.000 0.970 13 Q CA 0.502 56.378 55.803 0.122 0.000 0.941 13 Q CB -0.240 28.542 28.738 0.073 0.000 0.998 13 Q HN 0.851 nan 8.270 nan 0.000 0.518 14 N N -0.519 118.256 118.700 0.126 0.000 2.275 14 N HA 0.047 4.975 4.740 0.313 0.000 0.236 14 N C 0.285 175.874 175.510 0.131 0.000 1.154 14 N CA 0.001 53.115 53.050 0.107 0.000 0.866 14 N CB 0.258 38.793 38.487 0.080 0.000 1.093 14 N HN -0.030 nan 8.380 nan 0.000 0.515 15 G N 0.839 109.753 108.800 0.190 0.000 2.562 15 G HA2 0.058 4.206 3.960 0.313 0.000 0.233 15 G HA3 0.058 4.206 3.960 0.313 0.000 0.233 15 G C 0.562 175.562 174.900 0.166 0.000 1.266 15 G CA -0.217 45.014 45.100 0.218 0.000 0.852 15 G HN 0.180 nan 8.290 nan 0.000 0.581 16 K N 0.130 120.600 120.400 0.117 0.000 2.520 16 K HA 0.073 4.581 4.320 0.313 0.000 0.206 16 K C 0.175 176.768 176.600 -0.012 0.000 1.122 16 K CA 0.088 56.406 56.287 0.052 0.000 1.045 16 K CB 1.251 33.767 32.500 0.026 0.000 0.932 16 K HN 0.678 nan 8.250 nan 0.000 0.571 17 D N 0.343 120.748 120.400 0.008 0.000 2.593 17 D HA 0.149 4.977 4.640 0.313 0.000 0.241 17 D C 0.000 176.192 176.300 -0.180 0.000 1.257 17 D CA -0.209 53.709 54.000 -0.137 0.000 0.828 17 D CB 0.047 40.793 40.800 -0.091 0.000 1.049 17 D HN -0.029 nan 8.370 nan 0.000 0.490 18 L N 0.778 121.912 121.223 -0.149 0.000 2.470 18 L HA 0.390 4.918 4.340 0.313 0.000 0.268 18 L C -0.570 175.991 176.870 -0.515 0.000 0.964 18 L CA -0.815 53.825 54.840 -0.334 0.000 0.839 18 L CB 2.300 44.136 42.059 -0.371 0.000 1.276 18 L HN 0.011 nan 8.230 nan 0.000 0.403 19 S N 1.579 116.982 115.700 -0.495 0.000 2.462 19 S HA 0.774 5.432 4.470 0.313 0.000 0.294 19 S C -0.821 173.510 174.600 -0.449 0.000 1.144 19 S CA -0.594 57.399 58.200 -0.345 0.000 1.088 19 S CB 0.996 64.086 63.200 -0.183 0.000 1.009 19 S HN 0.286 nan 8.310 nan 0.000 0.484 20 F N 0.965 120.919 119.950 0.008 0.000 2.492 20 F HA 0.596 5.309 4.527 0.311 0.000 0.327 20 F C 0.696 176.502 175.800 0.010 0.000 1.079 20 F CA -0.728 57.280 58.000 0.013 0.000 0.967 20 F CB 1.892 40.898 39.000 0.009 0.000 1.169 20 F HN 0.535 nan 8.300 nan 0.000 0.472 21 Q N 0.428 120.351 119.800 0.204 0.000 2.456 21 Q HA 0.615 5.143 4.340 0.313 0.000 0.283 21 Q C 0.232 176.290 176.000 0.097 0.000 1.084 21 Q CA -0.568 55.302 55.803 0.113 0.000 0.801 21 Q CB 2.690 31.470 28.738 0.070 0.000 1.434 21 Q HN 0.926 nan 8.270 nan 0.000 0.419 22 G N 1.796 110.632 108.800 0.061 0.000 2.574 22 G HA2 -0.307 3.841 3.960 0.313 0.000 0.286 22 G HA3 -0.307 3.841 3.960 0.313 0.000 0.286 22 G C -0.339 174.586 174.900 0.042 0.000 1.212 22 G CA -0.028 45.099 45.100 0.045 0.000 0.979 22 G HN 0.685 nan 8.290 nan 0.000 0.557 23 N N 2.039 120.759 118.700 0.033 0.000 2.806 23 N HA 0.519 5.447 4.740 0.313 0.000 0.315 23 N C 0.043 175.549 175.510 -0.007 0.000 1.738 23 N CA 0.541 53.595 53.050 0.007 0.000 0.993 23 N CB 1.043 39.532 38.487 0.004 0.000 1.324 23 N HN 0.920 nan 8.380 nan 0.000 0.493 24 A N 0.905 123.730 122.820 0.008 0.000 2.337 24 A HA 0.823 5.331 4.320 0.313 0.000 0.329 24 A C 0.056 177.491 177.584 -0.249 0.000 1.146 24 A CA -0.477 51.560 52.037 0.000 0.000 0.800 24 A CB 1.143 20.243 19.000 0.166 0.000 1.220 24 A HN 0.301 nan 8.150 nan 0.000 0.472 25 S N -0.061 115.398 115.700 -0.402 0.000 2.633 25 S HA 0.490 5.148 4.470 0.313 0.000 0.271 25 S C -1.017 173.321 174.600 -0.436 0.000 1.112 25 S CA -0.652 57.021 58.200 -0.877 0.000 0.828 25 S CB 0.149 62.984 63.200 -0.608 0.000 1.086 25 S HN 1.155 nan 8.310 nan 0.000 0.461 26 V N 2.508 122.203 119.914 -0.365 0.000 2.775 26 V HA 0.503 4.811 4.120 0.313 0.000 0.299 26 V C 0.669 176.722 176.094 -0.068 0.000 1.062 26 V CA -0.313 61.936 62.300 -0.086 0.000 1.063 26 V CB 0.588 32.482 31.823 0.119 0.000 0.994 26 V HN 0.890 nan 8.190 nan 0.000 0.483 27 I N 0.084 120.648 120.570 -0.009 0.000 3.133 27 I HA 0.549 4.907 4.170 0.313 0.000 0.311 27 I C 1.023 177.173 176.117 0.055 0.000 1.072 27 I CA -0.766 60.539 61.300 0.007 0.000 1.015 27 I CB 1.480 39.482 38.000 0.003 0.000 1.233 27 I HN 0.514 nan 8.210 nan 0.000 0.473 28 E N 0.498 120.727 120.200 0.048 0.000 2.160 28 E HA -0.184 4.354 4.350 0.313 0.000 0.195 28 E C 1.534 178.183 176.600 0.081 0.000 0.991 28 E CA 2.033 58.470 56.400 0.061 0.000 0.810 28 E CB -0.183 29.544 29.700 0.046 0.000 0.742 28 E HN 0.883 nan 8.360 nan 0.000 0.466 29 T N -2.450 112.158 114.554 0.089 0.000 3.252 29 T HA 0.209 4.747 4.350 0.313 0.000 0.250 29 T C 1.369 176.156 174.700 0.145 0.000 1.123 29 T CA 0.380 62.546 62.100 0.109 0.000 1.006 29 T CB 0.158 69.096 68.868 0.117 0.000 0.992 29 T HN 0.269 nan 8.240 nan 0.000 0.547 30 G N 0.450 109.344 108.800 0.156 0.000 2.168 30 G HA2 -0.230 3.918 3.960 0.313 0.000 0.257 30 G HA3 -0.230 3.918 3.960 0.313 0.000 0.257 30 G C 0.029 175.098 174.900 0.281 0.000 0.997 30 G CA 0.105 45.339 45.100 0.224 0.000 0.708 30 G HN 0.705 nan 8.290 nan 0.000 0.520 31 V N 0.857 120.880 119.914 0.183 0.000 2.481 31 V HA 0.572 4.880 4.120 0.313 0.000 0.286 31 V C 0.626 176.669 176.094 -0.084 0.000 1.042 31 V CA -0.774 61.593 62.300 0.112 0.000 0.928 31 V CB 1.716 33.616 31.823 0.127 0.000 0.986 31 V HN 0.408 nan 8.190 nan 0.000 0.462 32 L N 5.290 126.298 121.223 -0.357 0.000 2.363 32 L HA 0.333 4.861 4.340 0.313 0.000 0.286 32 L C 0.148 176.819 176.870 -0.331 0.000 1.106 32 L CA 0.554 55.073 54.840 -0.534 0.000 0.859 32 L CB 0.434 41.795 42.059 -1.164 0.000 1.223 32 L HN 0.809 nan 8.230 nan 0.000 0.446 33 Q N 3.998 123.672 119.800 -0.210 0.000 2.296 33 Q HA 0.251 4.779 4.340 0.313 0.000 0.257 33 Q C 0.117 176.049 176.000 -0.114 0.000 0.942 33 Q CA -0.334 55.370 55.803 -0.165 0.000 0.939 33 Q CB 1.088 29.754 28.738 -0.120 0.000 1.198 33 Q HN 0.892 nan 8.270 nan 0.000 0.429 34 L N 3.040 124.206 121.223 -0.094 0.000 2.341 34 L HA 0.098 4.626 4.340 0.313 0.000 0.214 34 L C 0.487 177.374 176.870 0.029 0.000 1.115 34 L CA 0.222 55.047 54.840 -0.025 0.000 0.820 34 L CB -0.158 41.867 42.059 -0.056 0.000 0.944 34 L HN 0.662 nan 8.230 nan 0.000 0.452 35 N N -0.708 118.018 118.700 0.043 0.000 2.367 35 N HA 0.241 5.169 4.740 0.313 0.000 0.278 35 N C -1.412 174.120 175.510 0.037 0.000 1.117 35 N CA -0.707 52.384 53.050 0.068 0.000 0.867 35 N CB 1.862 40.438 38.487 0.149 0.000 1.649 35 N HN -0.125 nan 8.380 nan 0.000 0.479 36 K N 0.581 120.996 120.400 0.025 0.000 2.110 36 K HA 0.560 5.068 4.320 0.313 0.000 0.263 36 K C 0.099 176.712 176.600 0.021 0.000 0.975 36 K CA -0.816 55.476 56.287 0.009 0.000 0.895 36 K CB 1.899 34.396 32.500 -0.004 0.000 1.060 36 K HN 0.529 nan 8.250 nan 0.000 0.448 37 V N -1.521 118.399 119.914 0.011 0.000 3.103 37 V HA 0.943 5.251 4.120 0.313 0.000 0.318 37 V C 0.358 176.453 176.094 0.003 0.000 1.114 37 V CA -0.039 62.268 62.300 0.012 0.000 1.020 37 V CB 0.987 32.816 31.823 0.010 0.000 1.085 37 V HN 0.994 nan 8.190 nan 0.000 0.446 38 G N 1.191 109.989 108.800 -0.002 0.000 2.428 38 G HA2 -0.113 4.035 3.960 0.313 0.000 0.202 38 G HA3 -0.113 4.035 3.960 0.313 0.000 0.202 38 G C -0.725 174.168 174.900 -0.012 0.000 1.247 38 G CA -0.196 44.900 45.100 -0.007 0.000 1.020 38 G HN 1.088 nan 8.290 nan 0.000 0.529 39 N N 1.612 120.305 118.700 -0.012 0.000 2.381 39 N HA 0.301 5.229 4.740 0.313 0.000 0.254 39 N C 0.697 176.201 175.510 -0.011 0.000 1.264 39 N CA 0.235 53.277 53.050 -0.014 0.000 0.942 39 N CB -0.001 38.479 38.487 -0.012 0.000 1.190 39 N HN 0.757 nan 8.380 nan 0.000 0.495 40 N N -0.316 118.377 118.700 -0.011 0.000 2.714 40 N HA -0.187 4.741 4.740 0.313 0.000 0.253 40 N C -1.268 174.240 175.510 -0.005 0.000 1.024 40 N CA 0.686 53.731 53.050 -0.008 0.000 0.726 40 N CB -1.062 37.421 38.487 -0.006 0.000 0.908 40 N HN 0.440 nan 8.380 nan 0.000 0.542 41 L N 0.002 121.222 121.223 -0.006 0.000 2.434 41 L HA 0.602 5.130 4.340 0.313 0.000 0.260 41 L C -1.868 175.002 176.870 -0.000 0.000 0.983 41 L CA -1.549 53.292 54.840 0.002 0.000 0.820 41 L CB 2.153 44.215 42.059 0.004 0.000 1.361 41 L HN -0.098 nan 8.230 nan 0.000 0.410 42 P HA 0.145 nan 4.420 nan 0.000 0.272 42 P C -0.474 176.835 177.300 0.016 0.000 1.240 42 P CA -0.334 62.777 63.100 0.018 0.000 0.791 42 P CB 0.970 32.690 31.700 0.033 0.000 0.978 43 D N -0.116 120.290 120.400 0.011 0.000 2.149 43 D HA -0.175 4.653 4.640 0.313 0.000 0.194 43 D C 0.153 176.514 176.300 0.101 0.000 1.001 43 D CA 1.673 55.651 54.000 -0.036 0.000 0.849 43 D CB -0.109 40.703 40.800 0.020 0.000 0.939 43 D HN 0.571 nan 8.370 nan 0.000 0.449 44 E N -0.215 120.101 120.200 0.194 0.000 2.101 44 E HA 0.341 4.879 4.350 0.313 0.000 0.260 44 E C -0.627 176.055 176.600 0.136 0.000 0.897 44 E CA -0.270 56.274 56.400 0.240 0.000 0.744 44 E CB 1.630 31.465 29.700 0.224 0.000 1.140 44 E HN -0.109 nan 8.360 nan 0.000 0.419 45 T N 1.549 116.177 114.554 0.123 0.000 2.932 45 T HA 0.851 5.389 4.350 0.313 0.000 0.289 45 T C -0.205 174.550 174.700 0.091 0.000 1.039 45 T CA -0.286 61.866 62.100 0.086 0.000 1.024 45 T CB 1.510 70.417 68.868 0.065 0.000 1.090 45 T HN 0.586 nan 8.240 nan 0.000 0.496 46 G N 0.058 108.901 108.800 0.071 0.000 2.349 46 G HA2 0.575 4.723 3.960 0.313 0.000 0.294 46 G HA3 0.575 4.723 3.960 0.313 0.000 0.294 46 G C -0.803 174.129 174.900 0.053 0.000 1.380 46 G CA -0.142 45.001 45.100 0.072 0.000 0.811 46 G HN 1.066 nan 8.290 nan 0.000 0.519 47 G N -1.119 107.712 108.800 0.052 0.000 2.718 47 G HA2 0.674 4.822 3.960 0.313 0.000 0.295 47 G HA3 0.674 4.822 3.960 0.313 0.000 0.295 47 G C -1.303 173.634 174.900 0.061 0.000 1.421 47 G CA -0.671 44.465 45.100 0.059 0.000 0.902 47 G HN 0.690 nan 8.290 nan 0.000 0.501 48 I N 0.408 121.032 120.570 0.090 0.000 2.530 48 I HA 0.694 5.052 4.170 0.313 0.000 0.297 48 I C 0.023 176.234 176.117 0.158 0.000 1.011 48 I CA -1.079 60.289 61.300 0.112 0.000 1.107 48 I CB 2.379 40.440 38.000 0.101 0.000 1.285 48 I HN 0.644 nan 8.210 nan 0.000 0.436 49 A N 6.250 129.150 122.820 0.133 0.000 2.446 49 A HA 0.705 5.213 4.320 0.313 0.000 0.282 49 A C -0.714 176.828 177.584 -0.071 0.000 1.102 49 A CA -0.698 51.317 52.037 -0.037 0.000 0.737 49 A CB 0.943 19.988 19.000 0.074 0.000 1.212 49 A HN 0.832 nan 8.150 nan 0.000 0.434 50 R N 1.501 121.904 120.500 -0.161 0.000 2.854 50 R HA 0.591 5.119 4.340 0.313 0.000 0.271 50 R C -0.886 175.366 176.300 -0.079 0.000 0.996 50 R CA -0.790 55.235 56.100 -0.126 0.000 0.961 50 R CB 1.228 31.392 30.300 -0.226 0.000 1.182 50 R HN 0.574 nan 8.270 nan 0.000 0.479 51 Y N 1.549 121.784 120.300 -0.108 0.000 2.620 51 Y HA -0.057 4.680 4.550 0.312 0.000 0.330 51 Y C 1.441 177.203 175.900 -0.229 0.000 1.186 51 Y CA -0.007 57.944 58.100 -0.248 0.000 1.467 51 Y CB 0.712 38.869 38.460 -0.505 0.000 1.262 51 Y HN 0.738 nan 8.280 nan 0.000 0.550 52 I N 4.937 125.010 120.570 -0.829 0.000 2.335 52 I HA -0.165 4.193 4.170 0.313 0.000 0.251 52 I C 0.947 176.771 176.117 -0.488 0.000 1.129 52 I CA 1.395 62.339 61.300 -0.593 0.000 1.402 52 I CB -0.484 37.192 38.000 -0.539 0.000 1.069 52 I HN 0.651 nan 8.210 nan 0.000 0.424 53 A N 0.647 123.097 122.820 -0.616 0.000 2.290 53 A HA 0.620 5.128 4.320 0.313 0.000 0.310 53 A C -2.407 175.181 177.584 0.007 0.000 1.202 53 A CA -1.351 50.565 52.037 -0.201 0.000 0.837 53 A CB -0.116 18.853 19.000 -0.052 0.000 1.139 53 A HN 0.030 nan 8.150 nan 0.000 0.509 54 P HA 0.207 nan 4.420 nan 0.000 0.276 54 P C -0.450 177.023 177.300 0.287 0.000 1.230 54 P CA -0.080 63.085 63.100 0.109 0.000 0.776 54 P CB 0.511 32.254 31.700 0.071 0.000 0.888 55 I N 2.856 123.560 120.570 0.222 0.000 2.472 55 I HA 0.100 4.458 4.170 0.313 0.000 0.290 55 I C 0.826 177.051 176.117 0.181 0.000 1.016 55 I CA -0.322 61.108 61.300 0.218 0.000 1.348 55 I CB 0.136 38.195 38.000 0.097 0.000 1.417 55 I HN 0.419 nan 8.210 nan 0.000 0.521 56 H N 5.632 124.644 119.070 -0.097 0.000 3.067 56 H HA 0.163 4.907 4.556 0.313 0.000 0.265 56 H C 0.547 175.749 175.328 -0.211 0.000 1.234 56 H CA -0.091 55.623 56.048 -0.557 0.000 1.452 56 H CB 0.685 30.113 29.762 -0.557 0.000 1.527 56 H HN 0.508 nan 8.280 nan 0.000 0.486 57 I N 5.364 125.915 120.570 -0.031 0.000 2.333 57 I HA 0.009 4.367 4.170 0.313 0.000 0.246 57 I C 0.286 176.447 176.117 0.072 0.000 1.106 57 I CA 0.687 61.973 61.300 -0.022 0.000 1.411 57 I CB 0.154 38.203 38.000 0.083 0.000 1.082 57 I HN 0.533 nan 8.210 nan 0.000 0.420 58 W N 0.263 121.644 121.300 0.135 0.000 3.217 58 W HA 0.400 5.247 4.660 0.312 0.000 0.323 58 W C -1.319 175.343 176.519 0.238 0.000 1.216 58 W CA -1.107 56.413 57.345 0.292 0.000 1.194 58 W CB 0.112 29.652 29.460 0.134 0.000 1.397 58 W HN -0.214 nan 8.180 nan 0.000 0.537 59 N N 1.990 120.914 118.700 0.373 0.000 2.457 59 N HA 0.161 5.089 4.740 0.313 0.000 0.250 59 N C 0.255 175.907 175.510 0.237 0.000 0.982 59 N CA -0.199 52.819 53.050 -0.054 0.000 0.941 59 N CB 1.728 39.927 38.487 -0.480 0.000 1.120 59 N HN 0.630 nan 8.380 nan 0.000 0.505 60 C N 3.769 123.137 119.300 0.113 0.000 2.511 60 C HA 0.153 4.801 4.460 0.313 0.000 0.277 60 C C 1.643 176.745 174.990 0.186 0.000 1.451 60 C CA 0.293 59.504 59.018 0.320 0.000 1.735 60 C CB -1.526 26.322 27.740 0.179 0.000 1.704 60 C HN 0.739 nan 8.230 nan 0.000 0.571 61 N N -0.549 118.204 118.700 0.088 0.000 2.499 61 N HA -0.041 4.887 4.740 0.313 0.000 0.182 61 N C 1.841 177.376 175.510 0.041 0.000 1.034 61 N CA 1.452 54.535 53.050 0.055 0.000 0.882 61 N CB -0.016 38.486 38.487 0.023 0.000 1.125 61 N HN 0.567 nan 8.380 nan 0.000 0.436 62 T N -3.174 111.387 114.554 0.012 0.000 3.035 62 T HA 0.253 4.791 4.350 0.313 0.000 0.259 62 T C 1.703 176.431 174.700 0.048 0.000 1.078 62 T CA 0.835 62.936 62.100 0.002 0.000 1.132 62 T CB 0.100 68.931 68.868 -0.062 0.000 0.900 62 T HN 0.261 nan 8.240 nan 0.000 0.480 63 G N 1.208 110.071 108.800 0.105 0.000 2.199 63 G HA2 -0.228 3.920 3.960 0.313 0.000 0.254 63 G HA3 -0.228 3.920 3.960 0.313 0.000 0.254 63 G C -0.047 174.952 174.900 0.165 0.000 0.982 63 G CA 0.051 45.236 45.100 0.142 0.000 0.632 63 G HN 0.600 nan 8.290 nan 0.000 0.529 64 E N 0.029 120.322 120.200 0.156 0.000 2.437 64 E HA 0.374 4.912 4.350 0.313 0.000 0.263 64 E C 0.205 177.102 176.600 0.495 0.000 1.030 64 E CA 0.163 56.711 56.400 0.247 0.000 0.934 64 E CB 1.346 31.148 29.700 0.170 0.000 0.943 64 E HN 0.443 nan 8.360 nan 0.000 0.444 65 L N 1.030 122.478 121.223 0.375 0.000 2.362 65 L HA 0.519 5.047 4.340 0.313 0.000 0.271 65 L C -0.770 176.059 176.870 -0.068 0.000 1.002 65 L CA -0.717 54.255 54.840 0.222 0.000 0.818 65 L CB 1.785 43.941 42.059 0.163 0.000 1.298 65 L HN 0.527 nan 8.230 nan 0.000 0.420 66 A N 2.627 125.164 122.820 -0.471 0.000 2.290 66 A HA 0.659 5.167 4.320 0.313 0.000 0.310 66 A C -0.292 177.266 177.584 -0.042 0.000 1.202 66 A CA -0.339 51.379 52.037 -0.532 0.000 0.837 66 A CB 0.869 19.252 19.000 -1.028 0.000 1.139 66 A HN 0.677 nan 8.150 nan 0.000 0.509 67 S N 0.929 116.620 115.700 -0.016 0.000 2.610 67 S HA 0.758 5.416 4.470 0.313 0.000 0.273 67 S C -0.457 174.185 174.600 0.070 0.000 1.274 67 S CA -0.160 58.063 58.200 0.039 0.000 1.023 67 S CB 0.465 63.622 63.200 -0.072 0.000 0.962 67 S HN 0.888 nan 8.310 nan 0.000 0.523 68 F N 0.032 119.966 119.950 -0.027 0.000 2.686 68 F HA 0.820 5.532 4.527 0.308 0.000 0.311 68 F C -1.354 174.351 175.800 -0.158 0.000 1.128 68 F CA -1.289 56.585 58.000 -0.210 0.000 0.946 68 F CB 1.166 39.989 39.000 -0.296 0.000 1.336 68 F HN 0.523 nan 8.300 nan 0.000 0.457 69 I N 1.589 122.156 120.570 -0.004 0.000 2.722 69 I HA 0.663 5.021 4.170 0.313 0.000 0.295 69 I C -1.781 174.363 176.117 0.045 0.000 1.161 69 I CA -0.206 61.124 61.300 0.051 0.000 1.032 69 I CB 2.410 40.431 38.000 0.036 0.000 1.244 69 I HN 1.022 nan 8.210 nan 0.000 0.421 70 T N 4.371 119.064 114.554 0.232 0.000 2.956 70 T HA 0.701 5.239 4.350 0.313 0.000 0.312 70 T C -1.372 173.573 174.700 0.408 0.000 1.151 70 T CA -0.303 61.992 62.100 0.326 0.000 1.024 70 T CB 1.317 70.394 68.868 0.349 0.000 1.140 70 T HN 0.738 nan 8.240 nan 0.000 0.473 71 S N 3.178 119.228 115.700 0.584 0.000 2.549 71 S HA 0.944 5.602 4.470 0.313 0.000 0.280 71 S C -1.080 173.932 174.600 0.686 0.000 1.109 71 S CA -0.903 57.573 58.200 0.459 0.000 0.905 71 S CB 1.360 64.716 63.200 0.259 0.000 1.081 71 S HN 1.047 nan 8.310 nan 0.000 0.477 72 F N -1.758 118.351 119.950 0.263 0.000 2.703 72 F HA 0.811 5.519 4.527 0.301 0.000 0.308 72 F C -1.090 174.802 175.800 0.152 0.000 1.126 72 F CA -0.941 57.220 58.000 0.267 0.000 0.959 72 F CB 1.034 40.192 39.000 0.263 0.000 1.297 72 F HN 0.493 nan 8.300 nan 0.000 0.441 73 S N 2.160 117.997 115.700 0.229 0.000 2.472 73 S HA 0.824 5.482 4.470 0.313 0.000 0.303 73 S C -1.106 173.609 174.600 0.192 0.000 1.099 73 S CA -0.648 57.584 58.200 0.053 0.000 1.077 73 S CB 1.303 64.546 63.200 0.073 0.000 1.031 73 S HN 0.716 nan 8.310 nan 0.000 0.487 74 F N 0.806 120.751 119.950 -0.008 0.000 2.650 74 F HA 0.942 5.641 4.527 0.287 0.000 0.320 74 F C -1.203 174.656 175.800 0.099 0.000 1.091 74 F CA -1.749 56.239 58.000 -0.021 0.000 0.962 74 F CB 0.965 39.882 39.000 -0.139 0.000 1.363 74 F HN 0.546 nan 8.300 nan 0.000 0.482 75 F N -0.060 119.973 119.950 0.138 0.000 2.643 75 F HA 0.882 5.597 4.527 0.312 0.000 0.314 75 F C -1.622 174.291 175.800 0.188 0.000 1.096 75 F CA -1.767 56.265 58.000 0.053 0.000 0.953 75 F CB 1.935 40.944 39.000 0.016 0.000 1.345 75 F HN 0.582 nan 8.300 nan 0.000 0.468 76 M N 0.991 120.738 119.600 0.246 0.000 2.591 76 M HA 0.553 5.221 4.480 0.313 0.000 0.306 76 M C -1.644 174.827 176.300 0.285 0.000 1.190 76 M CA -0.558 54.795 55.300 0.090 0.000 0.889 76 M CB 2.900 35.433 32.600 -0.111 0.000 1.728 76 M HN 0.716 nan 8.290 nan 0.000 0.458 77 E N 0.525 120.873 120.200 0.246 0.000 2.275 77 E HA 0.579 5.117 4.350 0.313 0.000 0.270 77 E C -1.400 175.322 176.600 0.204 0.000 0.882 77 E CA -0.624 55.946 56.400 0.284 0.000 0.758 77 E CB 2.989 32.828 29.700 0.233 0.000 1.195 77 E HN 0.573 nan 8.360 nan 0.000 0.419 78 T N 0.029 114.669 114.554 0.144 0.000 2.916 78 T HA 0.261 4.799 4.350 0.313 0.000 0.305 78 T C 0.656 175.338 174.700 -0.030 0.000 1.119 78 T CA -0.242 61.853 62.100 -0.009 0.000 1.008 78 T CB 1.460 70.197 68.868 -0.218 0.000 1.129 78 T HN 0.466 nan 8.240 nan 0.000 0.480 79 S N 2.413 118.092 115.700 -0.035 0.000 2.427 79 S HA 0.480 5.138 4.470 0.313 0.000 0.224 79 S C 1.144 175.715 174.600 -0.049 0.000 1.047 79 S CA 0.323 58.506 58.200 -0.028 0.000 0.953 79 S CB -0.227 62.963 63.200 -0.016 0.000 0.824 79 S HN 0.918 nan 8.310 nan 0.000 0.502 80 A N 2.026 124.808 122.820 -0.065 0.000 2.806 80 A HA 0.594 5.102 4.320 0.313 0.000 0.254 80 A C 0.103 177.621 177.584 -0.110 0.000 1.437 80 A CA -0.725 51.270 52.037 -0.069 0.000 0.903 80 A CB -0.387 18.583 19.000 -0.049 0.000 1.609 80 A HN 0.254 nan 8.150 nan 0.000 0.505 81 N N 0.768 119.413 118.700 -0.092 0.000 1.981 81 N HA -0.069 4.859 4.740 0.313 0.000 0.289 81 N C -1.848 173.554 175.510 -0.179 0.000 1.371 81 N CA -0.334 52.654 53.050 -0.105 0.000 0.932 81 N CB 0.142 38.592 38.487 -0.063 0.000 1.309 81 N HN 0.152 nan 8.380 nan 0.000 0.487 82 P HA -0.129 nan 4.420 nan 0.000 0.214 82 P C 1.252 178.381 177.300 -0.284 0.000 1.162 82 P CA 2.186 64.988 63.100 -0.496 0.000 0.879 82 P CB 0.090 31.566 31.700 -0.373 0.000 0.786 83 K N -0.183 120.145 120.400 -0.121 0.000 2.280 83 K HA 0.057 4.565 4.320 0.313 0.000 0.202 83 K C 1.962 178.551 176.600 -0.018 0.000 1.047 83 K CA 1.788 58.053 56.287 -0.037 0.000 0.942 83 K CB -1.645 30.841 32.500 -0.023 0.000 0.739 83 K HN 0.277 nan 8.250 nan 0.000 0.457 84 A N -0.460 122.334 122.820 -0.044 0.000 2.390 84 A HA 0.679 5.187 4.320 0.313 0.000 0.232 84 A C 1.256 178.844 177.584 0.006 0.000 1.233 84 A CA 0.444 52.474 52.037 -0.012 0.000 0.907 84 A CB -0.170 18.822 19.000 -0.013 0.000 0.967 84 A HN 0.712 nan 8.150 nan 0.000 0.512 85 A N 0.780 123.586 122.820 -0.024 0.000 2.425 85 A HA 0.539 5.047 4.320 0.313 0.000 0.249 85 A C 0.722 178.412 177.584 0.177 0.000 1.084 85 A CA 0.587 52.645 52.037 0.035 0.000 0.781 85 A CB -0.151 18.779 19.000 -0.117 0.000 1.019 85 A HN 0.733 nan 8.150 nan 0.000 0.490 86 T N -1.410 113.269 114.554 0.208 0.000 2.950 86 T HA 0.620 5.158 4.350 0.313 0.000 0.288 86 T C -0.190 174.721 174.700 0.351 0.000 1.035 86 T CA -0.471 61.765 62.100 0.227 0.000 1.028 86 T CB 1.925 70.891 68.868 0.164 0.000 1.109 86 T HN 0.520 nan 8.240 nan 0.000 0.514 87 D N -0.287 120.286 120.400 0.288 0.000 2.399 87 D HA 0.349 5.177 4.640 0.313 0.000 0.269 87 D C 0.977 177.425 176.300 0.247 0.000 1.105 87 D CA 0.650 54.721 54.000 0.120 0.000 0.844 87 D CB 1.371 42.093 40.800 -0.131 0.000 1.372 87 D HN 1.058 nan 8.370 nan 0.000 0.517 88 G N 1.104 109.949 108.800 0.075 0.000 2.316 88 G HA2 0.085 4.233 3.960 0.313 0.000 0.349 88 G HA3 0.085 4.233 3.960 0.313 0.000 0.349 88 G C -1.317 173.423 174.900 -0.267 0.000 1.274 88 G CA -0.356 44.765 45.100 0.034 0.000 1.018 88 G HN 0.191 nan 8.290 nan 0.000 0.486 89 L N -3.803 117.325 121.223 -0.159 0.000 2.194 89 L HA 1.071 5.599 4.340 0.313 0.000 0.248 89 L C -0.154 176.561 176.870 -0.260 0.000 1.071 89 L CA -0.951 53.734 54.840 -0.259 0.000 0.901 89 L CB 1.835 43.638 42.059 -0.427 0.000 1.497 89 L HN 0.911 nan 8.230 nan 0.000 0.442 90 T N -0.034 114.428 114.554 -0.155 0.000 2.885 90 T HA 0.442 4.980 4.350 0.313 0.000 0.322 90 T C -1.826 172.997 174.700 0.206 0.000 1.387 90 T CA -0.355 61.721 62.100 -0.039 0.000 1.041 90 T CB 1.770 70.446 68.868 -0.320 0.000 1.287 90 T HN 0.588 nan 8.240 nan 0.000 0.491 91 F N 4.417 124.462 119.950 0.159 0.000 2.467 91 F HA 0.758 5.466 4.527 0.302 0.000 0.336 91 F C -1.472 174.423 175.800 0.157 0.000 1.123 91 F CA -0.978 57.042 58.000 0.034 0.000 0.964 91 F CB 0.728 39.757 39.000 0.049 0.000 1.136 91 F HN 0.585 nan 8.300 nan 0.000 0.447 92 F N 5.002 124.329 119.950 -1.038 0.000 2.626 92 F HA 0.823 5.538 4.527 0.313 0.000 0.311 92 F C -2.555 172.803 175.800 -0.736 0.000 1.088 92 F CA -1.929 55.636 58.000 -0.725 0.000 0.949 92 F CB 1.009 39.765 39.000 -0.408 0.000 1.322 92 F HN 0.241 nan 8.300 nan 0.000 0.461 93 L N 2.749 123.691 121.223 -0.469 0.000 2.346 93 L HA 0.972 5.500 4.340 0.313 0.000 0.276 93 L C -0.177 176.593 176.870 -0.167 0.000 1.006 93 L CA -0.440 54.154 54.840 -0.410 0.000 0.817 93 L CB 1.351 43.255 42.059 -0.258 0.000 1.272 93 L HN 1.198 nan 8.230 nan 0.000 0.421 94 A N 3.391 126.114 122.820 -0.161 0.000 2.540 94 A HA 0.793 5.301 4.320 0.313 0.000 0.291 94 A C -2.997 174.581 177.584 -0.011 0.000 1.083 94 A CA -1.190 50.847 52.037 0.000 0.000 0.650 94 A CB 0.877 19.953 19.000 0.127 0.000 1.292 94 A HN 0.401 nan 8.150 nan 0.000 0.435 95 P HA 0.138 nan 4.420 nan 0.000 0.262 95 P C -1.785 175.514 177.300 -0.003 0.000 1.199 95 P CA -0.632 62.488 63.100 0.032 0.000 0.763 95 P CB 0.380 32.109 31.700 0.049 0.000 0.790 96 P HA -0.222 nan 4.420 nan 0.000 0.219 96 P C 0.426 177.696 177.300 -0.050 0.000 1.144 96 P CA 1.629 64.692 63.100 -0.063 0.000 0.806 96 P CB -0.018 31.645 31.700 -0.061 0.000 0.771 97 D N -0.875 119.507 120.400 -0.029 0.000 2.463 97 D HA 0.015 4.843 4.640 0.313 0.000 0.224 97 D C -0.013 176.288 176.300 0.000 0.000 1.174 97 D CA -0.217 53.769 54.000 -0.024 0.000 0.829 97 D CB -0.221 40.559 40.800 -0.034 0.000 0.993 97 D HN 0.100 nan 8.370 nan 0.000 0.497 98 S N 1.407 117.119 115.700 0.021 0.000 2.549 98 S HA 0.354 5.012 4.470 0.313 0.000 0.279 98 S C -1.876 172.745 174.600 0.035 0.000 1.321 98 S CA -0.962 57.263 58.200 0.041 0.000 1.054 98 S CB 1.288 64.533 63.200 0.075 0.000 0.899 98 S HN 0.080 nan 8.310 nan 0.000 0.497 99 P HA 0.150 nan 4.420 nan 0.000 0.274 99 P C -0.459 176.843 177.300 0.005 0.000 1.256 99 P CA -0.797 62.312 63.100 0.015 0.000 0.795 99 P CB 0.481 32.189 31.700 0.013 0.000 1.038 100 L N 1.591 122.815 121.223 0.001 0.000 2.305 100 L HA 0.238 4.766 4.340 0.313 0.000 0.281 100 L C 0.614 177.473 176.870 -0.018 0.000 1.085 100 L CA -0.113 54.717 54.840 -0.017 0.000 0.813 100 L CB 0.512 42.572 42.059 0.002 0.000 1.157 100 L HN 0.512 nan 8.230 nan 0.000 0.436 101 R N 3.383 123.859 120.500 -0.040 0.000 2.647 101 R HA 0.420 4.948 4.340 0.313 0.000 0.124 101 R C -0.330 175.958 176.300 -0.021 0.000 1.294 101 R CA -0.856 55.229 56.100 -0.024 0.000 1.060 101 R CB 0.353 30.643 30.300 -0.016 0.000 1.282 101 R HN 0.530 nan 8.270 nan 0.000 0.430 102 R N 0.632 121.113 120.500 -0.031 0.000 2.340 102 R HA 0.351 4.879 4.340 0.313 0.000 0.300 102 R C -0.577 175.761 176.300 0.063 0.000 1.069 102 R CA 0.019 56.107 56.100 -0.021 0.000 0.984 102 R CB 1.087 31.288 30.300 -0.166 0.000 1.003 102 R HN 0.579 nan 8.270 nan 0.000 0.459 103 A N 3.076 125.944 122.820 0.080 0.000 2.621 103 A HA 0.771 5.279 4.320 0.313 0.000 0.267 103 A C 0.764 178.419 177.584 0.118 0.000 1.506 103 A CA 0.092 52.183 52.037 0.090 0.000 0.873 103 A CB -0.304 18.744 19.000 0.080 0.000 1.577 103 A HN 1.016 nan 8.150 nan 0.000 0.536 104 G N -1.355 107.487 108.800 0.069 0.000 2.523 104 G HA2 -0.004 4.144 3.960 0.313 0.000 0.271 104 G HA3 -0.004 4.144 3.960 0.313 0.000 0.271 104 G C 1.268 176.052 174.900 -0.194 0.000 1.146 104 G CA 0.845 45.965 45.100 0.033 0.000 0.961 104 G HN 1.945 nan 8.290 nan 0.000 0.549 105 G N -1.003 107.688 108.800 -0.182 0.000 2.598 105 G HA2 0.216 4.364 3.960 0.313 0.000 0.215 105 G HA3 0.216 4.364 3.960 0.313 0.000 0.215 105 G C 1.281 175.797 174.900 -0.641 0.000 1.131 105 G CA 1.611 46.481 45.100 -0.383 0.000 0.785 105 G HN 0.626 nan 8.290 nan 0.000 0.539 106 Y N -1.437 118.727 120.300 -0.227 0.000 2.466 106 Y HA 0.319 5.066 4.550 0.329 0.000 0.272 106 Y C 1.129 177.074 175.900 0.076 0.000 1.169 106 Y CA -0.686 57.380 58.100 -0.057 0.000 1.285 106 Y CB -0.148 38.299 38.460 -0.022 0.000 1.078 106 Y HN 0.162 nan 8.280 nan 0.000 0.523 107 F N -0.982 119.043 119.950 0.124 0.000 2.890 107 F HA -0.373 4.319 4.527 0.275 0.000 0.346 107 F C 1.775 177.499 175.800 -0.127 0.000 0.660 107 F CA 1.034 59.022 58.000 -0.019 0.000 1.091 107 F CB -1.562 37.404 39.000 -0.057 0.000 1.535 107 F HN 0.193 nan 8.300 nan 0.000 0.314 108 G N -0.460 108.362 108.800 0.038 0.000 2.234 108 G HA2 -0.331 3.817 3.960 0.313 0.000 0.235 108 G HA3 -0.331 3.817 3.960 0.313 0.000 0.235 108 G C 0.760 175.515 174.900 -0.242 0.000 0.997 108 G CA 0.207 45.258 45.100 -0.082 0.000 0.623 108 G HN 0.447 nan 8.290 nan 0.000 0.514 109 L N -0.953 120.015 121.223 -0.426 0.000 2.209 109 L HA 0.407 4.935 4.340 0.313 0.000 0.207 109 L C 0.952 177.231 176.870 -0.984 0.000 1.094 109 L CA 0.616 54.931 54.840 -0.875 0.000 0.790 109 L CB -0.178 41.027 42.059 -1.423 0.000 0.932 109 L HN 0.179 nan 8.230 nan 0.000 0.447 110 F N 0.154 119.983 119.950 -0.202 0.000 2.546 110 F HA 0.279 4.988 4.527 0.303 0.000 0.320 110 F C 0.855 176.585 175.800 -0.117 0.000 1.076 110 F CA -1.249 56.599 58.000 -0.253 0.000 0.928 110 F CB 0.657 39.492 39.000 -0.275 0.000 1.189 110 F HN -0.117 nan 8.300 nan 0.000 0.465 111 N N -0.230 118.549 118.700 0.130 0.000 2.336 111 N HA 0.122 5.050 4.740 0.313 0.000 0.189 111 N C -0.899 174.398 175.510 -0.355 0.000 1.113 111 N CA 0.274 53.267 53.050 -0.095 0.000 0.858 111 N CB -0.378 38.109 38.487 -0.000 0.000 0.970 111 N HN 0.780 nan 8.380 nan 0.000 0.471 112 D N -4.211 115.958 120.400 -0.384 0.000 2.827 112 D HA 0.103 4.931 4.640 0.313 0.000 0.336 112 D C -0.354 175.906 176.300 -0.067 0.000 1.374 112 D CA -0.610 53.102 54.000 -0.480 0.000 0.794 112 D CB -0.078 40.591 40.800 -0.218 0.000 1.364 112 D HN -0.210 nan 8.370 nan 0.000 0.464 113 T N -1.153 113.406 114.554 0.008 0.000 3.085 113 T HA 0.057 4.595 4.350 0.313 0.000 0.263 113 T C 0.553 175.226 174.700 -0.046 0.000 1.127 113 T CA 0.431 62.481 62.100 -0.083 0.000 1.103 113 T CB -0.291 68.536 68.868 -0.069 0.000 0.921 113 T HN 0.153 nan 8.240 nan 0.000 0.510 114 K N 1.566 121.976 120.400 0.017 0.000 2.451 114 K HA 0.170 4.678 4.320 0.313 0.000 0.280 114 K C -0.417 176.230 176.600 0.079 0.000 1.020 114 K CA -0.387 55.925 56.287 0.041 0.000 1.008 114 K CB 0.253 32.777 32.500 0.039 0.000 0.917 114 K HN 0.224 nan 8.250 nan 0.000 0.478 115 c N 2.827 121.461 118.600 0.056 0.000 2.435 115 c HA 0.302 5.060 4.570 0.313 0.000 0.375 115 c C 0.202 174.361 174.090 0.113 0.000 1.281 115 c CA -0.739 55.646 56.329 0.093 0.000 1.963 115 c CB -0.062 42.470 42.510 0.037 0.000 2.490 115 c HN 0.684 nan 8.230 nan 0.000 0.557 116 D N 0.889 121.404 120.400 0.191 0.000 2.936 116 D HA 0.216 5.044 4.640 0.313 0.000 0.238 116 D C 0.478 176.839 176.300 0.101 0.000 1.248 116 D CA -0.277 53.751 54.000 0.047 0.000 0.903 116 D CB 2.109 42.798 40.800 -0.185 0.000 1.544 116 D HN 0.461 nan 8.370 nan 0.000 0.543 117 S N 0.655 116.392 115.700 0.061 0.000 2.442 117 S HA -0.143 4.515 4.470 0.313 0.000 0.236 117 S C 1.896 176.540 174.600 0.073 0.000 1.007 117 S CA 1.235 59.484 58.200 0.082 0.000 0.965 117 S CB 0.034 63.267 63.200 0.055 0.000 0.773 117 S HN 0.623 nan 8.310 nan 0.000 0.504 118 S N 0.168 115.864 115.700 -0.006 0.000 2.481 118 S HA -0.057 4.601 4.470 0.313 0.000 0.231 118 S C 1.485 176.092 174.600 0.012 0.000 0.996 118 S CA 0.444 58.626 58.200 -0.029 0.000 0.942 118 S CB -0.601 62.537 63.200 -0.103 0.000 0.768 118 S HN 0.472 nan 8.310 nan 0.000 0.520 119 Y N 1.970 122.324 120.300 0.089 0.000 2.224 119 Y HA 0.018 4.761 4.550 0.321 0.000 0.289 119 Y C 1.476 177.428 175.900 0.086 0.000 1.146 119 Y CA 0.985 59.143 58.100 0.097 0.000 1.182 119 Y CB -0.852 37.715 38.460 0.180 0.000 0.983 119 Y HN 0.387 nan 8.280 nan 0.000 0.524 120 Q N 0.477 120.433 119.800 0.259 0.000 2.435 120 Q HA -0.201 4.327 4.340 0.313 0.000 0.312 120 Q C -0.565 175.535 176.000 0.168 0.000 1.333 120 Q CA 0.861 56.774 55.803 0.184 0.000 0.883 120 Q CB -2.319 26.511 28.738 0.154 0.000 1.170 120 Q HN 0.265 nan 8.270 nan 0.000 0.443 121 T N -0.032 114.639 114.554 0.194 0.000 2.856 121 T HA 0.622 5.160 4.350 0.313 0.000 0.283 121 T C -0.227 174.558 174.700 0.141 0.000 1.008 121 T CA -0.566 61.620 62.100 0.142 0.000 0.997 121 T CB 2.249 71.158 68.868 0.069 0.000 0.992 121 T HN 0.081 nan 8.240 nan 0.000 0.454 122 V N 2.083 122.056 119.914 0.099 0.000 2.509 122 V HA 0.762 5.070 4.120 0.313 0.000 0.289 122 V C -0.373 175.772 176.094 0.085 0.000 1.026 122 V CA -0.822 61.538 62.300 0.099 0.000 0.872 122 V CB 1.231 33.099 31.823 0.076 0.000 1.017 122 V HN 1.115 nan 8.190 nan 0.000 0.436 123 A N 4.065 126.951 122.820 0.110 0.000 2.401 123 A HA 0.910 5.418 4.320 0.313 0.000 0.310 123 A C -0.887 176.749 177.584 0.087 0.000 1.075 123 A CA -0.664 51.425 52.037 0.088 0.000 0.746 123 A CB 2.136 21.158 19.000 0.038 0.000 1.277 123 A HN 0.644 nan 8.150 nan 0.000 0.425 124 V N 3.241 123.236 119.914 0.135 0.000 2.277 124 V HA 0.247 4.555 4.120 0.313 0.000 0.269 124 V C 0.243 176.270 176.094 -0.112 0.000 1.036 124 V CA -0.309 62.021 62.300 0.050 0.000 0.821 124 V CB 0.353 32.308 31.823 0.219 0.000 1.052 124 V HN 1.010 nan 8.190 nan 0.000 0.462 125 E N 4.006 124.030 120.200 -0.293 0.000 2.319 125 E HA 0.537 5.075 4.350 0.313 0.000 0.268 125 E C -1.350 174.849 176.600 -0.670 0.000 1.050 125 E CA -0.580 55.563 56.400 -0.428 0.000 0.878 125 E CB 1.098 30.510 29.700 -0.480 0.000 1.066 125 E HN 0.398 nan 8.360 nan 0.000 0.406 126 F N 1.284 121.057 119.950 -0.294 0.000 2.564 126 F HA 0.207 4.927 4.527 0.321 0.000 0.361 126 F C -0.390 175.501 175.800 0.152 0.000 1.161 126 F CA -1.004 56.876 58.000 -0.200 0.000 1.198 126 F CB 1.021 39.796 39.000 -0.375 0.000 1.424 126 F HN 0.434 nan 8.300 nan 0.000 0.517 127 D N 1.467 121.993 120.400 0.211 0.000 2.325 127 D HA 0.087 4.915 4.640 0.313 0.000 0.251 127 D C 1.241 177.787 176.300 0.410 0.000 1.196 127 D CA 0.260 54.453 54.000 0.321 0.000 0.866 127 D CB 1.497 42.264 40.800 -0.055 0.000 1.101 127 D HN 0.553 nan 8.370 nan 0.000 0.476 128 T N 1.206 115.998 114.554 0.397 0.000 3.065 128 T HA 0.160 4.698 4.350 0.313 0.000 0.252 128 T C 0.785 175.601 174.700 0.193 0.000 1.099 128 T CA -0.154 62.100 62.100 0.257 0.000 1.063 128 T CB 0.290 69.339 68.868 0.303 0.000 0.948 128 T HN 0.244 nan 8.240 nan 0.000 0.506 129 I N 1.486 122.159 120.570 0.171 0.000 2.497 129 I HA 0.688 5.046 4.170 0.313 0.000 0.284 129 I C 0.261 176.378 176.117 -0.001 0.000 1.060 129 I CA -0.698 60.647 61.300 0.075 0.000 1.071 129 I CB 1.415 39.433 38.000 0.030 0.000 1.216 129 I HN 0.217 nan 8.210 nan 0.000 0.442 130 G N 3.359 112.146 108.800 -0.022 0.000 2.857 130 G HA2 0.436 4.584 3.960 0.313 0.000 0.217 130 G HA3 0.436 4.584 3.960 0.313 0.000 0.217 130 G C -0.585 174.143 174.900 -0.287 0.000 1.357 130 G CA -0.554 44.440 45.100 -0.176 0.000 1.033 130 G HN 0.493 nan 8.290 nan 0.000 0.571 131 S N 0.855 116.339 115.700 -0.360 0.000 2.568 131 S HA 0.234 4.892 4.470 0.313 0.000 0.282 131 S C -0.811 173.675 174.600 -0.190 0.000 1.338 131 S CA -0.651 57.371 58.200 -0.296 0.000 1.045 131 S CB 1.069 64.092 63.200 -0.295 0.000 0.873 131 S HN 0.404 nan 8.310 nan 0.000 0.516 132 P HA 0.058 nan 4.420 nan 0.000 0.245 132 P C 1.206 178.429 177.300 -0.128 0.000 1.206 132 P CA 0.318 63.352 63.100 -0.109 0.000 0.781 132 P CB 0.053 31.717 31.700 -0.060 0.000 0.994 133 V N 0.703 120.522 119.914 -0.158 0.000 2.307 133 V HA -0.131 4.177 4.120 0.313 0.000 0.245 133 V C 1.224 177.133 176.094 -0.308 0.000 1.045 133 V CA 1.520 63.715 62.300 -0.174 0.000 1.024 133 V CB -1.188 30.548 31.823 -0.146 0.000 0.651 133 V HN 0.236 nan 8.190 nan 0.000 0.449 134 N N 0.304 118.707 118.700 -0.494 0.000 2.817 134 N HA 0.223 5.151 4.740 0.313 0.000 0.234 134 N C 0.676 175.547 175.510 -1.064 0.000 1.066 134 N CA -0.289 52.124 53.050 -1.063 0.000 0.926 134 N CB 0.644 38.469 38.487 -1.104 0.000 1.176 134 N HN 0.378 nan 8.380 nan 0.000 0.506 135 F N 2.755 122.243 119.950 -0.770 0.000 2.048 135 F HA -0.314 4.408 4.527 0.325 0.000 0.296 135 F C 1.730 177.349 175.800 -0.302 0.000 1.109 135 F CA 1.681 59.461 58.000 -0.366 0.000 1.214 135 F CB -0.565 38.388 39.000 -0.079 0.000 0.963 135 F HN 0.538 nan 8.300 nan 0.000 0.491 136 W N 1.386 121.973 121.300 -1.188 0.000 2.560 136 W HA 0.113 4.954 4.660 0.301 0.000 0.252 136 W C 0.002 176.198 176.519 -0.539 0.000 1.242 136 W CA 0.098 56.799 57.345 -1.073 0.000 1.242 136 W CB -1.028 28.032 29.460 -0.667 0.000 1.136 136 W HN -0.058 nan 8.180 nan 0.000 0.625 137 D N 1.291 121.270 120.400 -0.702 0.000 2.326 137 D HA 0.278 5.106 4.640 0.313 0.000 0.248 137 D C -1.972 174.016 176.300 -0.521 0.000 1.001 137 D CA -2.071 51.640 54.000 -0.482 0.000 0.961 137 D CB 1.077 41.611 40.800 -0.443 0.000 1.183 137 D HN -0.262 nan 8.370 nan 0.000 0.502 138 P HA 0.117 nan 4.420 nan 0.000 0.273 138 P C 0.280 177.053 177.300 -0.879 0.000 1.250 138 P CA -0.361 62.260 63.100 -0.800 0.000 0.793 138 P CB 0.420 31.498 31.700 -1.037 0.000 1.011 139 G N 0.587 108.823 108.800 -0.941 0.000 3.401 139 G HA2 0.472 4.620 3.960 0.313 0.000 0.251 139 G HA3 0.472 4.620 3.960 0.313 0.000 0.251 139 G C -0.378 174.247 174.900 -0.457 0.000 0.960 139 G CA -0.325 44.430 45.100 -0.575 0.000 1.900 139 G HN 0.512 nan 8.290 nan 0.000 0.645 140 F N -3.066 116.860 119.950 -0.040 0.000 2.940 140 F HA 0.399 5.068 4.527 0.237 0.000 0.334 140 F C -2.931 172.958 175.800 0.149 0.000 1.129 140 F CA -2.247 55.771 58.000 0.031 0.000 0.893 140 F CB 0.430 39.451 39.000 0.034 0.000 1.363 140 F HN -0.058 nan 8.300 nan 0.000 0.452 141 P HA 0.197 nan 4.420 nan 0.000 0.268 141 P C -1.064 176.652 177.300 0.694 0.000 1.205 141 P CA 0.732 64.089 63.100 0.429 0.000 0.771 141 P CB 0.726 32.479 31.700 0.087 0.000 0.858 142 H N 0.703 120.106 119.070 0.555 0.000 2.883 142 H HA 0.544 5.524 4.556 0.707 0.000 0.277 142 H C -1.445 174.149 175.328 0.443 0.000 1.451 142 H CA -0.996 55.384 56.048 0.553 0.000 1.157 142 H CB 0.437 30.480 29.762 0.468 0.000 1.851 142 H HN 0.219 nan 8.280 nan 0.000 0.566 143 I N 0.271 120.902 120.570 0.102 0.000 2.509 143 I HA 0.627 4.985 4.170 0.313 0.000 0.293 143 I C 0.123 176.179 176.117 -0.102 0.000 1.020 143 I CA -0.468 60.683 61.300 -0.249 0.000 1.088 143 I CB 2.099 39.864 38.000 -0.392 0.000 1.267 143 I HN 0.858 nan 8.210 nan 0.000 0.430 144 G N 5.666 114.350 108.800 -0.193 0.000 2.692 144 G HA2 0.687 4.835 3.960 0.313 0.000 0.291 144 G HA3 0.687 4.835 3.960 0.313 0.000 0.291 144 G C -1.484 173.375 174.900 -0.068 0.000 1.423 144 G CA -0.522 44.560 45.100 -0.030 0.000 0.843 144 G HN 0.419 nan 8.290 nan 0.000 0.486 145 I N 1.398 121.970 120.570 0.003 0.000 2.330 145 I HA 0.243 4.601 4.170 0.313 0.000 0.289 145 I C -1.013 175.134 176.117 0.049 0.000 1.001 145 I CA -0.673 60.643 61.300 0.028 0.000 1.193 145 I CB 1.660 39.690 38.000 0.049 0.000 1.345 145 I HN 0.199 nan 8.210 nan 0.000 0.461 146 D N 6.703 127.143 120.400 0.066 0.000 2.274 146 D HA 0.328 5.156 4.640 0.313 0.000 0.239 146 D C -0.500 175.872 176.300 0.119 0.000 1.104 146 D CA -0.090 53.961 54.000 0.084 0.000 0.840 146 D CB 2.060 42.954 40.800 0.157 0.000 1.100 146 D HN 0.034 nan 8.370 nan 0.000 0.477 147 V N 3.824 123.787 119.914 0.083 0.000 2.326 147 V HA 0.219 4.527 4.120 0.313 0.000 0.281 147 V C 0.295 176.462 176.094 0.121 0.000 1.015 147 V CA -0.931 61.434 62.300 0.109 0.000 0.823 147 V CB 0.705 32.578 31.823 0.083 0.000 1.009 147 V HN 0.542 nan 8.190 nan 0.000 0.436 148 N N 1.449 120.282 118.700 0.221 0.000 2.714 148 N HA -0.205 4.723 4.740 0.313 0.000 0.250 148 N C -0.393 175.229 175.510 0.188 0.000 1.117 148 N CA 1.282 54.523 53.050 0.319 0.000 0.719 148 N CB -0.945 37.697 38.487 0.259 0.000 1.081 148 N HN 0.749 nan 8.380 nan 0.000 0.557 149 c N -1.823 116.680 118.600 -0.163 0.000 3.283 149 c HA 0.297 5.055 4.570 0.313 0.000 0.359 149 c C 1.573 174.965 174.090 -1.164 0.000 1.160 149 c CA -0.561 55.398 56.329 -0.618 0.000 1.232 149 c CB 1.454 43.818 42.510 -0.243 0.000 1.571 149 c HN 0.115 nan 8.230 nan 0.000 0.522 150 V N 2.524 121.625 119.914 -1.355 0.000 3.141 150 V HA 0.064 4.372 4.120 0.313 0.000 0.265 150 V C 1.069 176.945 176.094 -0.364 0.000 1.126 150 V CA 1.653 63.384 62.300 -0.948 0.000 1.141 150 V CB -0.600 30.721 31.823 -0.837 0.000 0.743 150 V HN 0.669 nan 8.190 nan 0.000 0.492 151 K N 0.980 121.200 120.400 -0.301 0.000 2.248 151 K HA 0.311 4.819 4.320 0.313 0.000 0.281 151 K C 0.273 176.850 176.600 -0.039 0.000 1.054 151 K CA -0.207 56.039 56.287 -0.068 0.000 0.903 151 K CB 0.960 33.409 32.500 -0.085 0.000 1.077 151 K HN 0.361 nan 8.250 nan 0.000 0.474 152 S N 3.331 119.056 115.700 0.043 0.000 2.576 152 S HA -0.016 4.642 4.470 0.313 0.000 0.272 152 S C 1.215 175.832 174.600 0.027 0.000 1.352 152 S CA -0.540 57.689 58.200 0.048 0.000 1.021 152 S CB 0.761 64.024 63.200 0.104 0.000 0.887 152 S HN 0.643 nan 8.310 nan 0.000 0.542 153 I N 1.113 121.703 120.570 0.033 0.000 2.400 153 I HA 0.133 4.491 4.170 0.313 0.000 0.248 153 I C 0.418 176.554 176.117 0.032 0.000 1.109 153 I CA 1.106 62.423 61.300 0.029 0.000 1.425 153 I CB 0.006 38.027 38.000 0.036 0.000 1.094 153 I HN 0.649 nan 8.210 nan 0.000 0.425 154 N N 0.011 118.736 118.700 0.043 0.000 2.331 154 N HA 0.703 5.631 4.740 0.313 0.000 0.280 154 N C -1.456 174.097 175.510 0.072 0.000 1.155 154 N CA 0.011 53.090 53.050 0.048 0.000 0.822 154 N CB 1.906 40.416 38.487 0.039 0.000 1.619 154 N HN 0.229 nan 8.380 nan 0.000 0.476 155 A N 1.124 124.002 122.820 0.097 0.000 2.593 155 A HA 0.825 5.333 4.320 0.313 0.000 0.290 155 A C -1.683 176.004 177.584 0.173 0.000 1.126 155 A CA -0.541 51.598 52.037 0.169 0.000 0.695 155 A CB 1.502 20.667 19.000 0.274 0.000 1.290 155 A HN 0.531 nan 8.150 nan 0.000 0.414 156 E N 0.752 121.087 120.200 0.227 0.000 2.278 156 E HA 0.237 4.775 4.350 0.313 0.000 0.272 156 E C -1.002 175.759 176.600 0.268 0.000 0.890 156 E CA -0.693 55.819 56.400 0.186 0.000 0.770 156 E CB 2.081 31.835 29.700 0.090 0.000 1.212 156 E HN 0.677 nan 8.360 nan 0.000 0.415 157 R N 2.436 123.013 120.500 0.128 0.000 2.486 157 R HA -0.006 4.522 4.340 0.313 0.000 0.303 157 R C -0.824 175.571 176.300 0.158 0.000 0.958 157 R CA 0.147 56.193 56.100 -0.091 0.000 1.077 157 R CB 0.334 30.151 30.300 -0.805 0.000 0.921 157 R HN 0.421 nan 8.270 nan 0.000 0.406 158 W N 5.702 127.056 121.300 0.090 0.000 2.471 158 W HA 0.303 4.826 4.660 -0.229 0.000 0.318 158 W C -1.262 175.347 176.519 0.151 0.000 1.034 158 W CA -1.527 55.898 57.345 0.134 0.000 1.224 158 W CB 0.682 30.253 29.460 0.185 0.000 1.335 158 W HN 0.573 nan 8.180 nan 0.000 0.452 159 N N 6.170 124.948 118.700 0.130 0.000 2.602 159 N HA 0.066 4.994 4.740 0.313 0.000 0.238 159 N C -0.212 175.137 175.510 -0.269 0.000 1.084 159 N CA -0.443 52.563 53.050 -0.073 0.000 0.952 159 N CB 0.538 39.038 38.487 0.022 0.000 1.244 159 N HN 0.345 nan 8.380 nan 0.000 0.512 160 K N 1.677 121.630 120.400 -0.745 0.000 2.436 160 K HA 0.165 4.673 4.320 0.313 0.000 0.275 160 K C -0.371 176.098 176.600 -0.217 0.000 0.999 160 K CA 0.015 55.783 56.287 -0.864 0.000 0.980 160 K CB 0.912 32.785 32.500 -1.045 0.000 0.919 160 K HN 0.346 nan 8.250 nan 0.000 0.484 161 R N 2.107 122.565 120.500 -0.070 0.000 2.686 161 R HA 0.359 4.887 4.340 0.313 0.000 0.286 161 R C -1.109 175.188 176.300 -0.006 0.000 0.969 161 R CA -0.877 55.197 56.100 -0.042 0.000 0.898 161 R CB 1.165 31.270 30.300 -0.325 0.000 1.183 161 R HN 0.536 nan 8.270 nan 0.000 0.456 162 Y N -0.104 120.219 120.300 0.039 0.000 2.621 162 Y HA 0.680 5.419 4.550 0.315 0.000 0.334 162 Y C 0.821 176.772 175.900 0.084 0.000 1.074 162 Y CA -0.304 57.854 58.100 0.097 0.000 1.149 162 Y CB 2.246 40.746 38.460 0.066 0.000 1.302 162 Y HN 0.855 nan 8.280 nan 0.000 0.501 163 G N 0.175 109.151 108.800 0.293 0.000 2.692 163 G HA2 -0.139 4.009 3.960 0.313 0.000 0.686 163 G HA3 -0.139 4.009 3.960 0.313 0.000 0.686 163 G C -0.244 174.712 174.900 0.094 0.000 1.243 163 G CA -0.408 44.797 45.100 0.175 0.000 0.782 163 G HN 0.807 nan 8.290 nan 0.000 0.625 164 L N 1.171 122.339 121.223 -0.091 0.000 2.265 164 L HA -0.018 4.510 4.340 0.313 0.000 0.215 164 L C 2.607 179.335 176.870 -0.238 0.000 1.117 164 L CA 2.620 57.178 54.840 -0.471 0.000 0.782 164 L CB -0.540 41.169 42.059 -0.583 0.000 0.914 164 L HN 0.748 nan 8.230 nan 0.000 0.441 165 N N -0.529 118.108 118.700 -0.106 0.000 2.443 165 N HA -0.185 4.743 4.740 0.313 0.000 0.184 165 N C 0.105 175.593 175.510 -0.036 0.000 1.037 165 N CA 0.992 54.004 53.050 -0.063 0.000 0.896 165 N CB -0.689 37.775 38.487 -0.038 0.000 0.959 165 N HN 0.495 nan 8.380 nan 0.000 0.442 166 N N 0.357 119.054 118.700 -0.004 0.000 2.813 166 N HA 0.226 5.154 4.740 0.313 0.000 0.282 166 N C -1.252 174.338 175.510 0.135 0.000 1.748 166 N CA -0.264 52.809 53.050 0.039 0.000 0.860 166 N CB 1.511 39.971 38.487 -0.044 0.000 1.204 166 N HN -0.123 nan 8.380 nan 0.000 0.490 167 V N 1.153 121.110 119.914 0.072 0.000 2.740 167 V HA 0.434 4.742 4.120 0.313 0.000 0.303 167 V C 0.543 176.617 176.094 -0.034 0.000 1.054 167 V CA -0.221 62.098 62.300 0.031 0.000 1.106 167 V CB 0.913 32.741 31.823 0.009 0.000 0.957 167 V HN 0.444 nan 8.190 nan 0.000 0.486 168 A N 4.554 127.167 122.820 -0.344 0.000 2.342 168 A HA 0.639 5.147 4.320 0.313 0.000 0.323 168 A C -0.289 176.959 177.584 -0.558 0.000 1.125 168 A CA -0.814 50.867 52.037 -0.594 0.000 0.785 168 A CB 0.563 18.940 19.000 -1.039 0.000 1.221 168 A HN 0.903 nan 8.150 nan 0.000 0.463 169 N N 0.755 119.219 118.700 -0.393 0.000 2.425 169 N HA 0.515 5.443 4.740 0.313 0.000 0.268 169 N C -1.004 174.293 175.510 -0.356 0.000 0.991 169 N CA -0.476 52.391 53.050 -0.306 0.000 0.931 169 N CB 2.021 40.405 38.487 -0.171 0.000 1.130 169 N HN 0.366 nan 8.380 nan 0.000 0.493 170 V N 1.517 121.132 119.914 -0.498 0.000 2.581 170 V HA 0.435 4.743 4.120 0.313 0.000 0.303 170 V C -0.150 175.762 176.094 -0.303 0.000 1.041 170 V CA -0.592 61.419 62.300 -0.481 0.000 0.907 170 V CB 1.785 33.057 31.823 -0.917 0.000 0.994 170 V HN 0.704 nan 8.190 nan 0.000 0.442 171 E N 3.260 123.402 120.200 -0.098 0.000 2.278 171 E HA 0.605 5.143 4.350 0.313 0.000 0.272 171 E C -1.954 174.689 176.600 0.071 0.000 0.890 171 E CA -0.574 55.835 56.400 0.015 0.000 0.770 171 E CB 1.975 31.675 29.700 0.000 0.000 1.212 171 E HN 0.619 nan 8.360 nan 0.000 0.415 172 I N 5.112 125.765 120.570 0.139 0.000 2.474 172 I HA 0.453 4.811 4.170 0.313 0.000 0.294 172 I C -0.545 175.623 176.117 0.084 0.000 1.005 172 I CA -0.931 60.464 61.300 0.158 0.000 1.113 172 I CB 1.803 39.988 38.000 0.309 0.000 1.289 172 I HN 0.482 nan 8.210 nan 0.000 0.436 173 I N 4.735 125.289 120.570 -0.027 0.000 2.534 173 I HA 0.486 4.844 4.170 0.313 0.000 0.288 173 I C -1.862 174.088 176.117 -0.279 0.000 1.077 173 I CA -0.519 60.683 61.300 -0.162 0.000 1.051 173 I CB 1.633 39.566 38.000 -0.111 0.000 1.234 173 I HN 0.515 nan 8.210 nan 0.000 0.425 174 Y N 5.682 125.554 120.300 -0.713 0.000 2.356 174 Y HA 0.510 5.246 4.550 0.310 0.000 0.334 174 Y C -0.401 175.254 175.900 -0.409 0.000 0.958 174 Y CA -0.436 57.275 58.100 -0.648 0.000 1.196 174 Y CB 1.123 38.919 38.460 -1.107 0.000 1.137 174 Y HN 0.670 nan 8.280 nan 0.000 0.485 175 E N 5.199 124.919 120.200 -0.801 0.000 2.044 175 E HA 0.271 4.809 4.350 0.313 0.000 0.282 175 E C 0.408 176.546 176.600 -0.769 0.000 1.031 175 E CA 0.165 56.222 56.400 -0.573 0.000 0.824 175 E CB 1.478 30.957 29.700 -0.368 0.000 1.076 175 E HN 1.013 nan 8.360 nan 0.000 0.395 176 A N 3.485 126.022 122.820 -0.471 0.000 1.908 176 A HA -0.240 4.268 4.320 0.313 0.000 0.218 176 A C 2.169 179.661 177.584 -0.154 0.000 1.181 176 A CA 2.226 54.132 52.037 -0.219 0.000 0.627 176 A CB -0.409 18.599 19.000 0.014 0.000 0.818 176 A HN 0.651 nan 8.150 nan 0.000 0.445 177 S N 0.351 115.968 115.700 -0.139 0.000 2.356 177 S HA -0.153 4.505 4.470 0.313 0.000 0.223 177 S C 1.908 176.445 174.600 -0.104 0.000 1.032 177 S CA 1.719 59.865 58.200 -0.090 0.000 1.005 177 S CB -0.850 62.306 63.200 -0.072 0.000 0.867 177 S HN 0.991 nan 8.310 nan 0.000 0.449 178 S N 0.890 116.497 115.700 -0.154 0.000 2.575 178 S HA 0.286 4.944 4.470 0.313 0.000 0.215 178 S C 0.498 174.999 174.600 -0.165 0.000 0.966 178 S CA -0.156 57.962 58.200 -0.136 0.000 0.911 178 S CB -0.606 62.514 63.200 -0.132 0.000 0.780 178 S HN 0.557 nan 8.310 nan 0.000 0.514 179 K N 0.741 120.989 120.400 -0.253 0.000 3.020 179 K HA -0.130 4.378 4.320 0.313 0.000 0.266 179 K C -0.835 175.603 176.600 -0.270 0.000 1.067 179 K CA 1.062 57.198 56.287 -0.251 0.000 0.780 179 K CB -2.754 29.749 32.500 0.004 0.000 1.220 179 K HN 0.505 nan 8.250 nan 0.000 0.483 180 T N 1.612 115.938 114.554 -0.380 0.000 2.729 180 T HA 0.350 4.888 4.350 0.313 0.000 0.296 180 T C -0.138 174.418 174.700 -0.240 0.000 0.928 180 T CA -0.608 61.354 62.100 -0.231 0.000 1.045 180 T CB 0.971 69.730 68.868 -0.182 0.000 0.902 180 T HN 0.151 nan 8.240 nan 0.000 0.500 181 L N 4.780 125.995 121.223 -0.014 0.000 2.265 181 L HA 0.508 5.036 4.340 0.313 0.000 0.289 181 L C -0.310 176.579 176.870 0.032 0.000 1.033 181 L CA 0.095 54.992 54.840 0.094 0.000 0.814 181 L CB 0.865 43.078 42.059 0.258 0.000 1.203 181 L HN 0.596 nan 8.230 nan 0.000 0.423 182 T N 4.645 119.198 114.554 -0.003 0.000 2.841 182 T HA 0.841 5.379 4.350 0.313 0.000 0.285 182 T C -0.575 174.136 174.700 0.018 0.000 0.991 182 T CA -0.442 61.655 62.100 -0.005 0.000 0.966 182 T CB 1.510 70.357 68.868 -0.035 0.000 0.962 182 T HN 0.747 nan 8.240 nan 0.000 0.438 183 A N 2.619 125.451 122.820 0.020 0.000 2.355 183 A HA 0.876 5.384 4.320 0.313 0.000 0.317 183 A C -0.063 177.514 177.584 -0.011 0.000 1.094 183 A CA -0.859 51.199 52.037 0.035 0.000 0.764 183 A CB 1.166 20.198 19.000 0.053 0.000 1.230 183 A HN 0.899 nan 8.150 nan 0.000 0.448 184 S N 1.864 117.560 115.700 -0.007 0.000 2.538 184 S HA 0.715 5.373 4.470 0.313 0.000 0.288 184 S C -0.871 173.693 174.600 -0.059 0.000 1.108 184 S CA -0.613 57.562 58.200 -0.042 0.000 0.971 184 S CB 1.256 64.430 63.200 -0.043 0.000 1.041 184 S HN 1.190 nan 8.310 nan 0.000 0.483 185 L N 2.435 123.595 121.223 -0.104 0.000 2.307 185 L HA 0.779 5.307 4.340 0.313 0.000 0.284 185 L C -1.155 175.575 176.870 -0.233 0.000 1.023 185 L CA -0.027 54.697 54.840 -0.194 0.000 0.810 185 L CB 1.906 43.793 42.059 -0.287 0.000 1.231 185 L HN 0.905 nan 8.230 nan 0.000 0.423 186 T N 3.433 117.816 114.554 -0.285 0.000 2.937 186 T HA 0.360 4.898 4.350 0.313 0.000 0.297 186 T C -1.151 173.407 174.700 -0.238 0.000 0.991 186 T CA -0.198 61.784 62.100 -0.197 0.000 0.990 186 T CB 0.584 69.388 68.868 -0.107 0.000 0.991 186 T HN 0.268 nan 8.240 nan 0.000 0.440 187 Y N 5.042 125.329 120.300 -0.021 0.000 2.486 187 Y HA 0.223 4.954 4.550 0.302 0.000 0.348 187 Y C -1.189 174.696 175.900 -0.026 0.000 1.000 187 Y CA -2.171 55.914 58.100 -0.024 0.000 1.253 187 Y CB 0.812 39.284 38.460 0.019 0.000 1.140 187 Y HN 0.464 nan 8.280 nan 0.000 0.526 188 P HA -0.189 nan 4.420 nan 0.000 0.220 188 P C 1.293 178.623 177.300 0.049 0.000 1.148 188 P CA 1.698 64.823 63.100 0.042 0.000 0.803 188 P CB 0.232 31.938 31.700 0.011 0.000 0.782 189 S N 0.669 116.409 115.700 0.066 0.000 2.419 189 S HA -0.165 4.493 4.470 0.313 0.000 0.235 189 S C 0.983 175.601 174.600 0.031 0.000 1.019 189 S CA 1.673 59.894 58.200 0.035 0.000 0.982 189 S CB -1.024 62.187 63.200 0.019 0.000 0.789 189 S HN 0.295 nan 8.310 nan 0.000 0.490 190 D N -2.056 118.376 120.400 0.053 0.000 2.567 190 D HA 0.126 4.954 4.640 0.313 0.000 0.268 190 D C 0.064 176.397 176.300 0.055 0.000 1.448 190 D CA -0.226 53.800 54.000 0.043 0.000 0.811 190 D CB -0.638 40.182 40.800 0.033 0.000 1.192 190 D HN 0.018 nan 8.370 nan 0.000 0.488 191 Q N -0.256 119.583 119.800 0.064 0.000 2.481 191 Q HA -0.149 4.379 4.340 0.313 0.000 0.258 191 Q C -0.383 175.660 176.000 0.073 0.000 0.961 191 Q CA 1.162 56.996 55.803 0.052 0.000 1.121 191 Q CB -3.109 25.645 28.738 0.028 0.000 1.503 191 Q HN 0.443 nan 8.270 nan 0.000 0.544 192 T N 1.508 116.141 114.554 0.131 0.000 2.825 192 T HA 0.245 4.783 4.350 0.313 0.000 0.270 192 T C 0.495 175.283 174.700 0.146 0.000 0.919 192 T CA 0.324 62.523 62.100 0.164 0.000 1.159 192 T CB 0.258 69.280 68.868 0.255 0.000 0.889 192 T HN 0.169 nan 8.240 nan 0.000 0.565 193 S N 3.486 119.230 115.700 0.073 0.000 2.713 193 S HA 0.811 5.469 4.470 0.313 0.000 0.283 193 S C -0.189 174.430 174.600 0.032 0.000 1.161 193 S CA -0.891 57.322 58.200 0.022 0.000 0.999 193 S CB 1.372 64.572 63.200 0.000 0.000 1.039 193 S HN 0.721 nan 8.310 nan 0.000 0.548 194 I N 1.009 121.575 120.570 -0.006 0.000 2.800 194 I HA 0.483 4.841 4.170 0.313 0.000 0.294 194 I C -1.751 174.345 176.117 -0.036 0.000 1.538 194 I CA -0.098 61.202 61.300 -0.000 0.000 1.010 194 I CB 1.888 39.904 38.000 0.028 0.000 1.381 194 I HN 0.868 nan 8.210 nan 0.000 0.462 195 S N 5.526 121.210 115.700 -0.026 0.000 2.537 195 S HA 0.695 5.353 4.470 0.313 0.000 0.271 195 S C -1.978 172.606 174.600 -0.026 0.000 1.148 195 S CA -0.670 57.508 58.200 -0.037 0.000 0.868 195 S CB 1.961 65.144 63.200 -0.028 0.000 1.115 195 S HN 0.715 nan 8.310 nan 0.000 0.461 196 V N 2.419 122.311 119.914 -0.035 0.000 2.531 196 V HA 0.764 5.072 4.120 0.313 0.000 0.301 196 V C -0.543 175.546 176.094 -0.009 0.000 1.034 196 V CA 0.144 62.434 62.300 -0.017 0.000 0.865 196 V CB 1.688 33.495 31.823 -0.027 0.000 0.995 196 V HN 1.173 nan 8.190 nan 0.000 0.424 197 T N 4.519 119.073 114.554 0.001 0.000 2.948 197 T HA 0.790 5.328 4.350 0.313 0.000 0.285 197 T C -0.685 174.023 174.700 0.014 0.000 1.019 197 T CA -0.465 61.636 62.100 0.002 0.000 1.013 197 T CB 1.661 70.524 68.868 -0.009 0.000 1.117 197 T HN 0.874 nan 8.240 nan 0.000 0.533 198 S N -0.076 115.636 115.700 0.019 0.000 2.614 198 S HA 0.483 5.141 4.470 0.313 0.000 0.280 198 S C -2.162 172.460 174.600 0.036 0.000 1.111 198 S CA -0.653 57.566 58.200 0.031 0.000 0.847 198 S CB 0.506 63.736 63.200 0.049 0.000 1.079 198 S HN 0.460 nan 8.310 nan 0.000 0.452 199 I N 3.171 123.761 120.570 0.034 0.000 2.359 199 I HA 0.525 4.883 4.170 0.313 0.000 0.284 199 I C -0.747 175.411 176.117 0.068 0.000 1.018 199 I CA -0.298 61.023 61.300 0.036 0.000 1.173 199 I CB 1.423 39.426 38.000 0.005 0.000 1.326 199 I HN 0.357 nan 8.210 nan 0.000 0.462 200 V N 4.370 124.361 119.914 0.129 0.000 2.588 200 V HA 0.384 4.692 4.120 0.313 0.000 0.304 200 V C -0.555 175.640 176.094 0.168 0.000 1.042 200 V CA -0.739 61.639 62.300 0.129 0.000 0.877 200 V CB 2.199 34.101 31.823 0.131 0.000 0.996 200 V HN 0.512 nan 8.190 nan 0.000 0.425 201 D N 3.667 124.119 120.400 0.087 0.000 2.468 201 D HA 0.305 5.133 4.640 0.313 0.000 0.218 201 D C 1.159 177.459 176.300 -0.001 0.000 1.155 201 D CA -0.094 53.942 54.000 0.060 0.000 0.924 201 D CB 0.949 41.748 40.800 -0.002 0.000 1.029 201 D HN 0.486 nan 8.370 nan 0.000 0.515 202 L N 2.808 124.028 121.223 -0.006 0.000 2.261 202 L HA -0.161 4.367 4.340 0.313 0.000 0.216 202 L C 2.286 179.069 176.870 -0.144 0.000 1.114 202 L CA 0.830 55.624 54.840 -0.075 0.000 0.777 202 L CB -0.248 41.700 42.059 -0.185 0.000 0.910 202 L HN 0.339 nan 8.230 nan 0.000 0.440 203 K N 0.706 120.920 120.400 -0.310 0.000 2.147 203 K HA -0.185 4.323 4.320 0.313 0.000 0.205 203 K C 1.849 178.073 176.600 -0.626 0.000 1.049 203 K CA 1.357 57.142 56.287 -0.837 0.000 0.936 203 K CB 0.146 32.207 32.500 -0.732 0.000 0.722 203 K HN 0.374 nan 8.250 nan 0.000 0.446 204 E N -0.059 119.974 120.200 -0.278 0.000 2.170 204 E HA -0.063 4.475 4.350 0.313 0.000 0.191 204 E C 1.838 178.420 176.600 -0.030 0.000 0.981 204 E CA 0.520 56.838 56.400 -0.136 0.000 0.830 204 E CB 0.218 29.872 29.700 -0.077 0.000 0.775 204 E HN 0.238 nan 8.360 nan 0.000 0.470 205 I N 0.942 121.507 120.570 -0.007 0.000 2.270 205 I HA -0.024 4.334 4.170 0.313 0.000 0.239 205 I C 1.313 177.502 176.117 0.120 0.000 1.080 205 I CA 0.819 62.156 61.300 0.061 0.000 1.383 205 I CB -0.763 37.272 38.000 0.059 0.000 1.097 205 I HN 0.017 nan 8.210 nan 0.000 0.420 206 L N 2.105 123.418 121.223 0.151 0.000 2.399 206 L HA 0.310 4.838 4.340 0.313 0.000 0.265 206 L C -2.128 175.006 176.870 0.440 0.000 1.089 206 L CA -1.643 53.340 54.840 0.238 0.000 0.802 206 L CB 0.599 42.780 42.059 0.203 0.000 1.180 206 L HN -0.035 nan 8.230 nan 0.000 0.454 207 P HA 0.119 nan 4.420 nan 0.000 0.279 207 P C -0.122 177.224 177.300 0.077 0.000 1.276 207 P CA -0.439 62.822 63.100 0.269 0.000 0.801 207 P CB 0.833 32.625 31.700 0.153 0.000 1.127 208 E N -0.422 119.601 120.200 -0.295 0.000 2.130 208 E HA -0.166 4.372 4.350 0.313 0.000 0.196 208 E C -0.195 176.153 176.600 -0.419 0.000 0.998 208 E CA 1.694 57.646 56.400 -0.748 0.000 0.806 208 E CB -0.099 29.272 29.700 -0.549 0.000 0.738 208 E HN 0.491 nan 8.360 nan 0.000 0.459 209 W N 0.136 121.345 121.300 -0.151 0.000 2.785 209 W HA 0.392 5.239 4.660 0.312 0.000 0.333 209 W C -0.391 176.092 176.519 -0.059 0.000 1.062 209 W CA -0.747 56.547 57.345 -0.084 0.000 1.233 209 W CB 1.285 30.661 29.460 -0.139 0.000 1.413 209 W HN -0.272 nan 8.180 nan 0.000 0.489 210 V N -0.440 119.559 119.914 0.142 0.000 3.160 210 V HA 0.863 5.171 4.120 0.313 0.000 0.310 210 V C -0.201 175.863 176.094 -0.049 0.000 1.181 210 V CA -1.393 60.921 62.300 0.024 0.000 1.047 210 V CB 1.300 33.103 31.823 -0.033 0.000 1.068 210 V HN 0.528 nan 8.190 nan 0.000 0.441 211 S N 0.657 116.259 115.700 -0.165 0.000 2.608 211 S HA 0.893 5.551 4.470 0.313 0.000 0.291 211 S C -0.288 174.036 174.600 -0.461 0.000 1.146 211 S CA -0.184 57.862 58.200 -0.257 0.000 1.043 211 S CB 1.436 64.473 63.200 -0.271 0.000 1.037 211 S HN 2.202 nan 8.310 nan 0.000 0.520 212 V N -0.998 118.650 119.914 -0.443 0.000 2.588 212 V HA 1.024 5.332 4.120 0.313 0.000 0.304 212 V C 0.194 176.037 176.094 -0.418 0.000 1.042 212 V CA 0.227 62.180 62.300 -0.579 0.000 0.877 212 V CB 0.839 32.370 31.823 -0.487 0.000 0.996 212 V HN 1.435 nan 8.190 nan 0.000 0.425 213 G N 2.994 111.292 108.800 -0.836 0.000 2.510 213 G HA2 0.661 4.809 3.960 0.313 0.000 0.277 213 G HA3 0.661 4.809 3.960 0.313 0.000 0.277 213 G C -1.825 172.556 174.900 -0.866 0.000 1.223 213 G CA -0.636 44.019 45.100 -0.743 0.000 0.887 213 G HN 0.733 nan 8.290 nan 0.000 0.485 214 F N 0.140 120.006 119.950 -0.140 0.000 2.620 214 F HA 0.794 5.504 4.527 0.305 0.000 0.320 214 F C 0.388 176.220 175.800 0.053 0.000 1.069 214 F CA -0.432 57.517 58.000 -0.085 0.000 0.953 214 F CB 2.739 41.513 39.000 -0.377 0.000 1.322 214 F HN 0.686 nan 8.300 nan 0.000 0.479 215 S N 0.217 115.980 115.700 0.106 0.000 2.537 215 S HA 0.889 5.547 4.470 0.313 0.000 0.270 215 S C -1.166 173.405 174.600 -0.049 0.000 1.142 215 S CA -0.482 57.687 58.200 -0.052 0.000 0.870 215 S CB 1.883 64.893 63.200 -0.316 0.000 1.112 215 S HN 1.232 nan 8.310 nan 0.000 0.466 216 G N 1.183 109.979 108.800 -0.007 0.000 2.753 216 G HA2 0.661 4.809 3.960 0.313 0.000 0.295 216 G HA3 0.661 4.809 3.960 0.313 0.000 0.295 216 G C -1.007 173.929 174.900 0.061 0.000 1.437 216 G CA -0.391 44.699 45.100 -0.016 0.000 1.094 216 G HN 1.478 nan 8.290 nan 0.000 0.540 217 S N 0.172 115.893 115.700 0.034 0.000 2.588 217 S HA 0.900 5.558 4.470 0.313 0.000 0.275 217 S C -0.505 174.202 174.600 0.179 0.000 1.130 217 S CA -0.715 57.547 58.200 0.103 0.000 0.855 217 S CB 2.378 65.611 63.200 0.055 0.000 1.116 217 S HN 0.982 nan 8.310 nan 0.000 0.472 218 T N -0.419 114.270 114.554 0.225 0.000 2.618 218 T HA 0.687 5.225 4.350 0.313 0.000 0.293 218 T C -2.239 172.626 174.700 0.275 0.000 1.093 218 T CA -0.566 61.700 62.100 0.277 0.000 1.061 218 T CB 1.124 70.166 68.868 0.289 0.000 1.498 218 T HN 0.788 nan 8.240 nan 0.000 0.494 219 Y N 0.251 120.601 120.300 0.084 0.000 2.544 219 Y HA 0.628 5.367 4.550 0.315 0.000 0.342 219 Y C -0.614 175.313 175.900 0.046 0.000 1.062 219 Y CA -1.398 56.737 58.100 0.059 0.000 1.023 219 Y CB 1.230 39.721 38.460 0.051 0.000 1.308 219 Y HN 0.739 nan 8.280 nan 0.000 0.457 220 I N 5.420 125.637 120.570 -0.587 0.000 2.826 220 I HA 0.232 4.590 4.170 0.313 0.000 0.295 220 I C 0.965 176.856 176.117 -0.376 0.000 1.213 220 I CA 2.406 63.428 61.300 -0.464 0.000 1.436 220 I CB 0.168 37.864 38.000 -0.506 0.000 1.348 220 I HN 0.944 nan 8.210 nan 0.000 0.570 221 G N 6.635 115.340 108.800 -0.158 0.000 2.454 221 G HA2 -0.327 3.821 3.960 0.313 0.000 0.225 221 G HA3 -0.327 3.821 3.960 0.313 0.000 0.225 221 G C 0.876 175.770 174.900 -0.010 0.000 1.138 221 G CA 0.323 45.379 45.100 -0.073 0.000 0.667 221 G HN 0.624 nan 8.290 nan 0.000 0.512 222 R N 1.339 121.864 120.500 0.041 0.000 2.935 222 R HA 0.345 4.873 4.340 0.313 0.000 0.354 222 R C 0.312 176.663 176.300 0.085 0.000 1.206 222 R CA -0.260 55.886 56.100 0.077 0.000 1.082 222 R CB 0.425 30.813 30.300 0.146 0.000 1.431 222 R HN 0.479 nan 8.270 nan 0.000 0.582 223 Q N 0.977 120.803 119.800 0.043 0.000 2.352 223 Q HA 0.458 4.986 4.340 0.313 0.000 0.260 223 Q C -0.395 175.629 176.000 0.040 0.000 0.976 223 Q CA 0.089 55.924 55.803 0.054 0.000 0.881 223 Q CB 1.491 30.241 28.738 0.021 0.000 1.235 223 Q HN 0.345 nan 8.270 nan 0.000 0.419 224 A N 1.755 124.607 122.820 0.053 0.000 2.594 224 A HA 0.510 5.018 4.320 0.313 0.000 0.296 224 A C -0.991 176.489 177.584 -0.173 0.000 1.061 224 A CA -0.594 51.438 52.037 -0.009 0.000 0.689 224 A CB 2.085 21.145 19.000 0.100 0.000 1.280 224 A HN 0.521 nan 8.150 nan 0.000 0.406 225 T N 0.326 114.752 114.554 -0.214 0.000 2.902 225 T HA 0.653 5.191 4.350 0.313 0.000 0.283 225 T C -0.971 173.440 174.700 -0.481 0.000 1.009 225 T CA -0.189 61.756 62.100 -0.258 0.000 1.051 225 T CB 0.238 69.049 68.868 -0.095 0.000 0.999 225 T HN 0.638 nan 8.240 nan 0.000 0.474 226 H N 2.550 121.598 119.070 -0.036 0.000 2.589 226 H HA 0.494 5.239 4.556 0.314 0.000 0.335 226 H C -0.371 174.819 175.328 -0.229 0.000 1.019 226 H CA -0.825 55.163 56.048 -0.099 0.000 1.213 226 H CB 0.983 30.703 29.762 -0.069 0.000 1.472 226 H HN 0.565 nan 8.280 nan 0.000 0.508 227 E N 2.339 122.367 120.200 -0.286 0.000 2.272 227 E HA 0.432 4.970 4.350 0.313 0.000 0.269 227 E C -1.069 175.318 176.600 -0.354 0.000 0.877 227 E CA -1.110 55.055 56.400 -0.392 0.000 0.755 227 E CB 2.395 31.808 29.700 -0.478 0.000 1.192 227 E HN 0.188 nan 8.360 nan 0.000 0.422 228 V N 3.365 123.056 119.914 -0.372 0.000 2.530 228 V HA 0.007 4.315 4.120 0.313 0.000 0.282 228 V C 0.855 176.924 176.094 -0.041 0.000 1.048 228 V CA -0.282 61.844 62.300 -0.290 0.000 0.997 228 V CB 0.987 32.371 31.823 -0.732 0.000 0.987 228 V HN 0.704 nan 8.190 nan 0.000 0.477 229 L N 4.674 126.020 121.223 0.204 0.000 2.416 229 L HA 0.307 4.835 4.340 0.313 0.000 0.216 229 L C 0.865 178.028 176.870 0.489 0.000 1.098 229 L CA 0.895 55.942 54.840 0.345 0.000 0.840 229 L CB -0.317 41.943 42.059 0.335 0.000 0.981 229 L HN 1.029 nan 8.230 nan 0.000 0.462 230 N N -3.657 115.393 118.700 0.584 0.000 3.373 230 N HA 0.089 5.017 4.740 0.313 0.000 0.275 230 N C -1.894 174.095 175.510 0.798 0.000 1.489 230 N CA -0.637 52.803 53.050 0.650 0.000 0.872 230 N CB 0.668 39.405 38.487 0.417 0.000 1.555 230 N HN -0.089 nan 8.380 nan 0.000 0.500 231 W N 0.436 122.047 121.300 0.518 0.000 3.645 231 W HA 0.617 5.472 4.660 0.325 0.000 0.285 231 W C -2.316 174.523 176.519 0.534 0.000 1.266 231 W CA -1.077 56.618 57.345 0.583 0.000 1.212 231 W CB 0.505 30.352 29.460 0.645 0.000 1.306 231 W HN 0.620 nan 8.180 nan 0.000 0.552 232 Y N 6.001 126.640 120.300 0.565 0.000 2.553 232 Y HA 0.781 5.518 4.550 0.311 0.000 0.347 232 Y C -2.072 173.779 175.900 -0.081 0.000 1.019 232 Y CA -1.767 56.386 58.100 0.089 0.000 1.032 232 Y CB 1.826 40.364 38.460 0.131 0.000 1.284 232 Y HN 0.329 nan 8.280 nan 0.000 0.466 233 F N 2.398 121.436 119.950 -1.520 0.000 2.688 233 F HA 0.639 5.352 4.527 0.310 0.000 0.308 233 F C -1.738 173.288 175.800 -1.290 0.000 1.117 233 F CA -0.214 57.024 58.000 -1.270 0.000 0.976 233 F CB 2.113 40.187 39.000 -1.544 0.000 1.291 233 F HN 0.504 nan 8.300 nan 0.000 0.439 234 T N 3.400 117.132 114.554 -1.369 0.000 3.548 234 T HA 0.424 4.962 4.350 0.313 0.000 0.329 234 T C -1.168 173.096 174.700 -0.726 0.000 0.960 234 T CA -0.678 60.931 62.100 -0.818 0.000 1.041 234 T CB 1.439 70.017 68.868 -0.482 0.000 1.065 234 T HN 0.521 nan 8.240 nan 0.000 0.459 235 S N 1.606 117.028 115.700 -0.463 0.000 2.690 235 S HA 0.915 5.573 4.470 0.313 0.000 0.291 235 S C -0.117 174.416 174.600 -0.112 0.000 1.138 235 S CA -0.721 57.343 58.200 -0.226 0.000 1.013 235 S CB 1.807 64.997 63.200 -0.017 0.000 1.053 235 S HN 0.807 nan 8.310 nan 0.000 0.539 236 T N 0.937 115.432 114.554 -0.098 0.000 4.252 236 T HA 0.285 4.823 4.350 0.313 0.000 0.395 236 T C -0.690 173.979 174.700 -0.053 0.000 1.131 236 T CA -0.499 61.579 62.100 -0.037 0.000 1.087 236 T CB -0.192 68.662 68.868 -0.023 0.000 1.218 236 T HN 0.351 nan 8.240 nan 0.000 0.470 237 F N 3.335 123.271 119.950 -0.024 0.000 2.512 237 F HA 0.396 5.112 4.527 0.316 0.000 0.296 237 F C 1.506 177.293 175.800 -0.022 0.000 1.110 237 F CA 0.099 58.078 58.000 -0.034 0.000 1.446 237 F CB 0.355 39.300 39.000 -0.090 0.000 1.092 237 F HN 0.483 nan 8.300 nan 0.000 0.554 238 I N 1.658 122.325 120.570 0.162 0.000 2.781 238 I HA 0.064 4.422 4.170 0.313 0.000 0.303 238 I C 0.330 176.474 176.117 0.045 0.000 1.161 238 I CA -0.414 60.941 61.300 0.091 0.000 1.341 238 I CB -1.794 36.246 38.000 0.068 0.000 1.585 238 I HN 0.157 nan 8.210 nan 0.000 0.567 239 N N 1.331 120.053 118.700 0.037 0.000 1.170 239 N HA -0.258 4.670 4.740 0.313 0.000 0.121 239 N C 0.484 175.989 175.510 -0.008 0.000 0.786 239 N CA 1.686 54.740 53.050 0.007 0.000 0.876 239 N CB -1.289 37.203 38.487 0.008 0.000 1.094 239 N HN 0.457 nan 8.380 nan 0.000 0.586 240 T N 0.000 114.547 114.554 -0.012 0.000 3.816 240 T HA 0.000 4.538 4.350 0.313 0.000 0.228 240 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 240 T CB 0.000 68.852 68.868 -0.028 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658