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 3l57_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDITTITRQ NVTSVVGXXX XXXXXXXXXX XXFTSWQGTG AEALGLSGDV DATA SEQUENCE ESARFKELLV GEIDTFTHMQ RHXXXXKKER LGYDLTFSAP KGVSMQALIH DATA SEQUENCE GDKTIIEAHE KAVAAAVREA EKLAQARTTR QGKSVTQNTN NLVVATFRHE DATA SEQUENCE TSRXLDPDLH THAFVMNMTQ REDGQWRALK NDELMRNKMH LGDVYKQELA DATA SEQUENCE LELTKAGYEL RYNSKNNTFD MAH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.717 32.600 0.194 0.000 1.302 2 L N 2.070 123.226 121.223 -0.111 0.000 2.349 2 L HA 0.521 4.862 4.340 0.001 0.000 0.278 2 L C -1.799 174.943 176.870 -0.214 0.000 0.996 2 L CA -0.477 54.185 54.840 -0.297 0.000 0.825 2 L CB 1.242 43.143 42.059 -0.265 0.000 1.243 2 L HN 0.240 nan 8.230 nan 0.000 0.412 3 D N 5.260 125.510 120.400 -0.249 0.000 2.350 3 D HA 0.526 5.166 4.640 0.001 0.000 0.245 3 D C -0.491 175.722 176.300 -0.145 0.000 1.036 3 D CA -0.060 53.851 54.000 -0.148 0.000 0.848 3 D CB 2.932 43.669 40.800 -0.105 0.000 1.307 3 D HN 0.337 nan 8.370 nan 0.000 0.469 4 I N 1.515 122.040 120.570 -0.074 0.000 2.382 4 I HA 0.206 4.377 4.170 0.001 0.000 0.286 4 I C -0.311 175.832 176.117 0.043 0.000 1.002 4 I CA -0.358 60.927 61.300 -0.025 0.000 1.135 4 I CB 1.810 39.790 38.000 -0.033 0.000 1.288 4 I HN 0.031 nan 8.210 nan 0.000 0.448 5 T N 3.788 118.396 114.554 0.090 0.000 2.791 5 T HA 0.229 4.580 4.350 0.001 0.000 0.288 5 T C 0.117 174.903 174.700 0.144 0.000 0.999 5 T CA -0.432 61.733 62.100 0.108 0.000 0.952 5 T CB 1.189 70.120 68.868 0.105 0.000 0.938 5 T HN 0.432 nan 8.240 nan 0.000 0.444 6 T N 5.190 119.832 114.554 0.147 0.000 2.817 6 T HA 0.170 4.521 4.350 0.001 0.000 0.295 6 T C 0.462 175.155 174.700 -0.011 0.000 0.958 6 T CA -0.271 61.873 62.100 0.074 0.000 1.157 6 T CB -0.133 68.803 68.868 0.114 0.000 0.898 6 T HN 0.313 nan 8.240 nan 0.000 0.536 7 I N 4.627 125.140 120.570 -0.094 0.000 2.304 7 I HA 0.291 4.462 4.170 0.001 0.000 0.291 7 I C 0.866 176.969 176.117 -0.023 0.000 1.018 7 I CA -0.330 60.982 61.300 0.021 0.000 1.260 7 I CB 0.499 38.631 38.000 0.220 0.000 1.390 7 I HN 0.579 nan 8.210 nan 0.000 0.475 8 T N 5.795 120.349 114.554 -0.001 0.000 2.940 8 T HA 0.419 4.769 4.350 0.001 0.000 0.288 8 T C 1.378 176.077 174.700 -0.001 0.000 1.045 8 T CA -0.726 61.368 62.100 -0.010 0.000 1.018 8 T CB 1.997 70.860 68.868 -0.008 0.000 1.151 8 T HN 0.434 nan 8.240 nan 0.000 0.529 9 R N 0.437 120.933 120.500 -0.007 0.000 2.159 9 R HA -0.137 4.204 4.340 0.001 0.000 0.237 9 R C 2.980 179.276 176.300 -0.007 0.000 1.131 9 R CA 1.718 57.812 56.100 -0.009 0.000 0.982 9 R CB -0.494 29.799 30.300 -0.011 0.000 0.868 9 R HN 0.787 nan 8.270 nan 0.000 0.453 10 Q N 1.577 121.375 119.800 -0.004 0.000 2.049 10 Q HA -0.146 4.194 4.340 0.001 0.000 0.198 10 Q C 1.393 177.393 176.000 -0.001 0.000 0.971 10 Q CA 1.738 57.539 55.803 -0.003 0.000 0.833 10 Q CB -1.038 27.700 28.738 0.000 0.000 0.896 10 Q HN 0.832 nan 8.270 nan 0.000 0.434 11 N N -1.385 117.318 118.700 0.004 0.000 2.299 11 N HA 0.273 5.014 4.740 0.001 0.000 0.187 11 N C 1.305 176.820 175.510 0.009 0.000 1.099 11 N CA 0.658 53.712 53.050 0.008 0.000 0.867 11 N CB 0.240 38.737 38.487 0.017 0.000 0.974 11 N HN 0.370 nan 8.380 nan 0.000 0.477 12 V N 1.988 121.905 119.914 0.005 0.000 3.488 12 V HA -0.087 4.034 4.120 0.001 0.000 0.286 12 V C 2.359 178.438 176.094 -0.025 0.000 1.206 12 V CA 1.453 63.751 62.300 -0.003 0.000 1.238 12 V CB -1.588 30.230 31.823 -0.009 0.000 1.004 12 V HN 0.531 nan 8.190 nan 0.000 0.445 13 T N -2.105 112.436 114.554 -0.021 0.000 2.595 13 T HA -0.204 4.147 4.350 0.001 0.000 0.264 13 T C 1.858 176.530 174.700 -0.046 0.000 1.058 13 T CA 1.885 63.967 62.100 -0.030 0.000 1.166 13 T CB -0.526 68.329 68.868 -0.022 0.000 0.863 13 T HN 0.613 nan 8.240 nan 0.000 0.415 14 S N 2.276 117.948 115.700 -0.047 0.000 2.118 14 S HA 0.131 4.602 4.470 0.001 0.000 0.160 14 S C 1.566 176.100 174.600 -0.111 0.000 1.407 14 S CA 0.860 59.016 58.200 -0.072 0.000 2.425 14 S CB -0.990 62.174 63.200 -0.059 0.000 0.270 14 S HN 1.608 nan 8.310 nan 0.000 0.349 15 V N -2.403 117.420 119.914 -0.151 0.000 4.075 15 V HA -0.166 3.955 4.120 0.001 0.000 0.218 15 V C -0.094 175.829 176.094 -0.286 0.000 0.527 15 V CA 0.837 63.001 62.300 -0.226 0.000 0.911 15 V CB -2.766 28.971 31.823 -0.144 0.000 0.963 15 V HN 0.878 nan 8.190 nan 0.000 1.147 16 V N -1.191 118.567 119.914 -0.260 0.000 2.834 16 V HA 1.072 5.192 4.120 0.001 0.000 0.313 16 V C 0.866 176.756 176.094 -0.340 0.000 1.060 16 V CA -0.214 61.934 62.300 -0.253 0.000 0.989 16 V CB 1.711 33.439 31.823 -0.158 0.000 1.041 16 V HN 1.814 nan 8.190 nan 0.000 0.459 34 T N -0.842 113.750 114.554 0.063 0.000 2.916 34 T HA 0.810 5.161 4.350 0.001 0.000 0.292 34 T C -0.335 174.219 174.700 -0.244 0.000 1.064 34 T CA -0.099 61.890 62.100 -0.185 0.000 1.011 34 T CB 2.419 71.138 68.868 -0.247 0.000 1.152 34 T HN 0.453 nan 8.240 nan 0.000 0.510 35 S N 0.091 115.550 115.700 -0.403 0.000 2.556 35 S HA 0.467 4.938 4.470 0.001 0.000 0.280 35 S C -1.740 172.670 174.600 -0.317 0.000 1.141 35 S CA -1.227 56.807 58.200 -0.276 0.000 0.883 35 S CB 0.173 63.301 63.200 -0.121 0.000 1.103 35 S HN 0.883 nan 8.310 nan 0.000 0.453 36 W N 1.723 122.988 121.300 -0.059 0.000 2.272 36 W HA 0.587 5.248 4.660 0.001 0.000 0.318 36 W C 0.776 177.293 176.519 -0.004 0.000 1.255 36 W CA -0.077 57.257 57.345 -0.017 0.000 1.200 36 W CB 0.885 30.355 29.460 0.015 0.000 1.170 36 W HN 0.689 nan 8.180 nan 0.000 0.549 37 Q N 1.486 121.477 119.800 0.318 0.000 2.501 37 Q HA 0.642 4.983 4.340 0.001 0.000 0.288 37 Q C -0.302 175.811 176.000 0.188 0.000 1.051 37 Q CA -0.949 54.967 55.803 0.187 0.000 0.788 37 Q CB 2.519 31.320 28.738 0.104 0.000 1.469 37 Q HN 0.751 nan 8.270 nan 0.000 0.416 38 G N -0.195 108.682 108.800 0.130 0.000 2.675 38 G HA2 -0.192 3.768 3.960 0.001 0.000 0.686 38 G HA3 -0.192 3.768 3.960 0.001 0.000 0.686 38 G C 0.230 175.193 174.900 0.106 0.000 1.215 38 G CA -0.223 44.948 45.100 0.118 0.000 0.777 38 G HN 0.515 nan 8.290 nan 0.000 0.638 39 T N 1.162 115.768 114.554 0.086 0.000 2.833 39 T HA 0.006 4.356 4.350 0.001 0.000 0.269 39 T C 2.689 177.452 174.700 0.106 0.000 1.054 39 T CA 2.600 64.744 62.100 0.073 0.000 1.135 39 T CB -0.523 68.372 68.868 0.045 0.000 0.869 39 T HN 1.471 nan 8.240 nan 0.000 0.466 40 G N 1.314 110.206 108.800 0.153 0.000 2.446 40 G HA2 -0.119 3.842 3.960 0.001 0.000 0.217 40 G HA3 -0.119 3.842 3.960 0.001 0.000 0.217 40 G C 1.850 176.885 174.900 0.225 0.000 1.168 40 G CA 0.949 46.223 45.100 0.289 0.000 0.771 40 G HN 0.573 nan 8.290 nan 0.000 0.551 41 A N 0.733 123.621 122.820 0.114 0.000 1.908 41 A HA -0.094 4.227 4.320 0.001 0.000 0.218 41 A C 2.157 179.709 177.584 -0.053 0.000 1.181 41 A CA 2.071 54.090 52.037 -0.031 0.000 0.627 41 A CB -0.478 18.555 19.000 0.056 0.000 0.818 41 A HN 0.482 nan 8.150 nan 0.000 0.445 42 E N -0.497 119.719 120.200 0.027 0.000 2.038 42 E HA -0.184 4.166 4.350 0.001 0.000 0.195 42 E C 2.307 178.927 176.600 0.033 0.000 1.000 42 E CA 1.099 57.512 56.400 0.022 0.000 0.803 42 E CB -0.336 29.389 29.700 0.041 0.000 0.750 42 E HN 0.613 nan 8.360 nan 0.000 0.448 43 A N 0.723 123.601 122.820 0.097 0.000 2.076 43 A HA -0.143 4.178 4.320 0.001 0.000 0.220 43 A C 1.926 179.595 177.584 0.141 0.000 1.160 43 A CA 1.064 53.193 52.037 0.154 0.000 0.653 43 A CB -0.351 18.806 19.000 0.263 0.000 0.801 43 A HN 0.161 nan 8.150 nan 0.000 0.455 44 L N -1.468 119.775 121.223 0.032 0.000 2.667 44 L HA 0.264 4.604 4.340 0.001 0.000 0.232 44 L C 1.527 178.309 176.870 -0.148 0.000 1.138 44 L CA 0.376 55.151 54.840 -0.108 0.000 0.921 44 L CB 0.010 41.903 42.059 -0.276 0.000 1.180 44 L HN 0.512 nan 8.230 nan 0.000 0.487 45 G N 0.865 109.608 108.800 -0.096 0.000 2.168 45 G HA2 -0.289 3.672 3.960 0.001 0.000 0.257 45 G HA3 -0.289 3.672 3.960 0.001 0.000 0.257 45 G C 0.182 174.988 174.900 -0.157 0.000 0.997 45 G CA 0.061 45.106 45.100 -0.091 0.000 0.708 45 G HN 0.277 nan 8.290 nan 0.000 0.520 46 L N 0.938 121.989 121.223 -0.287 0.000 2.326 46 L HA 0.695 5.036 4.340 0.001 0.000 0.278 46 L C 0.688 177.431 176.870 -0.213 0.000 1.092 46 L CA 0.116 54.642 54.840 -0.525 0.000 0.810 46 L CB 1.634 42.920 42.059 -1.288 0.000 1.153 46 L HN 0.549 nan 8.230 nan 0.000 0.439 47 S N 1.019 116.738 115.700 0.032 0.000 2.578 47 S HA 0.814 5.284 4.470 0.001 0.000 0.272 47 S C -0.199 174.598 174.600 0.329 0.000 1.145 47 S CA -0.180 58.148 58.200 0.214 0.000 0.835 47 S CB 1.559 64.819 63.200 0.099 0.000 1.104 47 S HN 1.290 nan 8.310 nan 0.000 0.458 48 G N 2.030 110.973 108.800 0.238 0.000 2.527 48 G HA2 -0.134 3.827 3.960 0.001 0.000 0.268 48 G HA3 -0.134 3.827 3.960 0.001 0.000 0.268 48 G C -0.807 174.159 174.900 0.110 0.000 1.175 48 G CA 0.421 45.612 45.100 0.152 0.000 0.962 48 G HN 1.047 nan 8.290 nan 0.000 0.560 49 D N 0.025 120.463 120.400 0.062 0.000 2.361 49 D HA 0.442 5.082 4.640 0.001 0.000 0.239 49 D C 0.581 176.797 176.300 -0.141 0.000 1.200 49 D CA 0.059 54.029 54.000 -0.050 0.000 0.915 49 D CB 1.209 42.011 40.800 0.003 0.000 1.170 49 D HN 0.481 nan 8.370 nan 0.000 0.444 50 V N 0.816 120.514 119.914 -0.360 0.000 2.350 50 V HA 0.416 4.537 4.120 0.001 0.000 0.276 50 V C 0.685 176.736 176.094 -0.071 0.000 1.028 50 V CA -0.596 61.395 62.300 -0.515 0.000 0.860 50 V CB 0.571 31.783 31.823 -1.017 0.000 0.990 50 V HN 0.630 nan 8.190 nan 0.000 0.453 51 E N 2.302 122.605 120.200 0.170 0.000 2.259 51 E HA 0.325 4.675 4.350 0.001 0.000 0.281 51 E C 1.207 177.933 176.600 0.211 0.000 1.037 51 E CA 0.120 56.624 56.400 0.173 0.000 0.854 51 E CB 0.969 30.788 29.700 0.198 0.000 1.051 51 E HN 0.995 nan 8.360 nan 0.000 0.409 52 S N 0.988 116.771 115.700 0.138 0.000 2.469 52 S HA -0.033 4.438 4.470 0.001 0.000 0.238 52 S C 2.130 176.853 174.600 0.206 0.000 0.998 52 S CA 1.044 59.344 58.200 0.166 0.000 0.957 52 S CB -0.116 63.123 63.200 0.065 0.000 0.764 52 S HN 1.023 nan 8.310 nan 0.000 0.514 53 A N 2.853 125.771 122.820 0.163 0.000 1.832 53 A HA 0.091 4.412 4.320 0.001 0.000 0.214 53 A C 2.243 179.924 177.584 0.161 0.000 1.204 53 A CA 1.410 53.525 52.037 0.129 0.000 0.606 53 A CB -0.811 18.243 19.000 0.091 0.000 0.849 53 A HN 0.449 nan 8.150 nan 0.000 0.445 54 R N -0.698 119.925 120.500 0.205 0.000 2.117 54 R HA -0.175 4.166 4.340 0.001 0.000 0.243 54 R C 1.777 178.266 176.300 0.314 0.000 1.143 54 R CA 2.162 58.394 56.100 0.220 0.000 0.968 54 R CB -1.004 29.456 30.300 0.267 0.000 0.863 54 R HN 0.544 nan 8.270 nan 0.000 0.444 55 F N 0.822 120.943 119.950 0.284 0.000 2.102 55 F HA -0.100 4.428 4.527 0.001 0.000 0.298 55 F C 2.352 178.238 175.800 0.142 0.000 1.105 55 F CA 2.696 60.871 58.000 0.292 0.000 1.239 55 F CB -0.473 38.643 39.000 0.194 0.000 0.991 55 F HN 0.177 nan 8.300 nan 0.000 0.474 56 K N 0.445 120.876 120.400 0.052 0.000 2.148 56 K HA -0.140 4.181 4.320 0.001 0.000 0.204 56 K C 1.826 178.364 176.600 -0.105 0.000 1.050 56 K CA 1.766 57.994 56.287 -0.098 0.000 0.942 56 K CB -1.047 31.466 32.500 0.022 0.000 0.724 56 K HN 0.619 nan 8.250 nan 0.000 0.446 57 E N 0.120 120.299 120.200 -0.036 0.000 2.028 57 E HA -0.009 4.342 4.350 0.001 0.000 0.191 57 E C 2.131 178.686 176.600 -0.075 0.000 0.988 57 E CA 1.052 57.426 56.400 -0.043 0.000 0.799 57 E CB -0.176 29.513 29.700 -0.018 0.000 0.755 57 E HN 0.464 nan 8.360 nan 0.000 0.447 58 L N 0.969 122.151 121.223 -0.069 0.000 2.187 58 L HA -0.190 4.151 4.340 0.001 0.000 0.213 58 L C 2.500 179.317 176.870 -0.088 0.000 1.100 58 L CA 0.583 55.377 54.840 -0.078 0.000 0.765 58 L CB -0.236 41.822 42.059 -0.002 0.000 0.904 58 L HN 0.205 nan 8.230 nan 0.000 0.437 59 L N -0.254 120.855 121.223 -0.190 0.000 2.093 59 L HA -0.144 4.196 4.340 0.001 0.000 0.208 59 L C 2.263 179.086 176.870 -0.079 0.000 1.085 59 L CA 1.025 55.754 54.840 -0.185 0.000 0.755 59 L CB 0.053 41.848 42.059 -0.440 0.000 0.904 59 L HN 0.253 nan 8.230 nan 0.000 0.435 60 V N -4.085 115.779 119.914 -0.083 0.000 3.608 60 V HA 0.405 4.525 4.120 0.001 0.000 0.269 60 V C 1.250 177.320 176.094 -0.039 0.000 1.245 60 V CA 0.634 62.903 62.300 -0.052 0.000 1.138 60 V CB 0.008 31.801 31.823 -0.049 0.000 0.841 60 V HN 0.497 nan 8.190 nan 0.000 0.451 61 G N -0.717 108.054 108.800 -0.049 0.000 2.168 61 G HA2 -0.086 3.875 3.960 0.001 0.000 0.197 61 G HA3 -0.086 3.875 3.960 0.001 0.000 0.197 61 G C 0.109 174.966 174.900 -0.071 0.000 0.997 61 G CA 0.275 45.347 45.100 -0.047 0.000 0.658 61 G HN 1.315 nan 8.290 nan 0.000 0.513 62 E N -0.050 120.104 120.200 -0.077 0.000 1.858 62 E HA 0.754 5.105 4.350 0.001 0.000 0.267 62 E C 1.639 178.159 176.600 -0.133 0.000 1.215 62 E CA 0.618 56.967 56.400 -0.084 0.000 0.952 62 E CB -0.281 29.382 29.700 -0.061 0.000 1.058 62 E HN 1.773 nan 8.360 nan 0.000 0.407 63 I N 0.678 121.141 120.570 -0.178 0.000 2.333 63 I HA 0.148 4.319 4.170 0.001 0.000 0.246 63 I C 1.211 177.204 176.117 -0.207 0.000 1.106 63 I CA 1.882 63.007 61.300 -0.291 0.000 1.411 63 I CB -0.383 37.353 38.000 -0.440 0.000 1.082 63 I HN 0.775 nan 8.210 nan 0.000 0.420 64 D N -2.998 117.325 120.400 -0.129 0.000 2.652 64 D HA 0.461 5.102 4.640 0.001 0.000 0.285 64 D C 0.999 177.268 176.300 -0.052 0.000 1.173 64 D CA 0.444 54.394 54.000 -0.082 0.000 0.981 64 D CB 0.676 41.438 40.800 -0.063 0.000 1.440 64 D HN 0.340 nan 8.370 nan 0.000 0.485 65 T N -1.020 113.513 114.554 -0.035 0.000 2.620 65 T HA -0.009 4.341 4.350 0.001 0.000 0.267 65 T C 1.432 176.121 174.700 -0.019 0.000 1.044 65 T CA 3.444 65.531 62.100 -0.023 0.000 1.161 65 T CB -0.907 67.952 68.868 -0.015 0.000 0.862 65 T HN 0.816 nan 8.240 nan 0.000 0.438 66 F N 1.354 121.295 119.950 -0.015 0.000 2.942 66 F HA 0.709 5.237 4.527 0.001 0.000 0.324 66 F C 0.951 176.748 175.800 -0.005 0.000 1.265 66 F CA 0.114 58.110 58.000 -0.007 0.000 1.255 66 F CB -0.607 38.392 39.000 -0.001 0.000 1.048 66 F HN 0.677 nan 8.300 nan 0.000 0.512 67 T N -0.723 113.821 114.554 -0.016 0.000 3.734 67 T HA 0.521 4.872 4.350 0.001 0.000 0.238 67 T C -0.071 174.615 174.700 -0.024 0.000 1.205 67 T CA 0.292 62.385 62.100 -0.012 0.000 1.606 67 T CB -1.668 67.187 68.868 -0.021 0.000 0.832 67 T HN 1.585 nan 8.240 nan 0.000 0.655 68 H N 1.752 120.814 119.070 -0.013 0.000 2.955 68 H HA 0.700 5.256 4.556 0.001 0.000 0.290 68 H C 0.619 175.946 175.328 -0.002 0.000 1.047 68 H CA -0.211 55.828 56.048 -0.015 0.000 1.484 68 H CB 0.079 29.835 29.762 -0.010 0.000 1.501 68 H HN 0.703 nan 8.280 nan 0.000 0.521 69 M N 2.439 122.036 119.600 -0.005 0.000 2.239 69 M HA 0.072 4.553 4.480 0.001 0.000 0.348 69 M C 0.093 176.403 176.300 0.018 0.000 1.239 69 M CA 0.320 55.631 55.300 0.017 0.000 1.114 69 M CB 0.746 33.356 32.600 0.017 0.000 1.641 69 M HN 0.778 nan 8.290 nan 0.000 0.453 70 Q N 2.856 122.673 119.800 0.028 0.000 2.508 70 Q HA 0.289 4.630 4.340 0.001 0.000 0.247 70 Q C -0.368 175.648 176.000 0.027 0.000 1.047 70 Q CA 0.188 56.005 55.803 0.023 0.000 0.783 70 Q CB 0.611 29.362 28.738 0.022 0.000 1.172 70 Q HN 0.565 nan 8.270 nan 0.000 0.515 71 R N 0.071 120.584 120.500 0.023 0.000 2.469 71 R HA 0.218 4.558 4.340 0.001 0.000 0.250 71 R C 0.998 177.310 176.300 0.020 0.000 0.909 71 R CA 0.286 56.402 56.100 0.026 0.000 1.050 71 R CB -0.079 30.238 30.300 0.029 0.000 1.256 71 R HN 0.704 nan 8.270 nan 0.000 0.550 78 K N 1.958 122.356 120.400 -0.003 0.000 3.542 78 K HA 0.131 4.451 4.320 0.001 0.000 0.161 78 K C -0.867 175.731 176.600 -0.004 0.000 1.001 78 K CA 0.362 56.647 56.287 -0.004 0.000 0.817 78 K CB 0.922 33.421 32.500 -0.001 0.000 0.742 78 K HN 0.673 nan 8.250 nan 0.000 0.466 79 E N 0.401 120.597 120.200 -0.007 0.000 2.397 79 E HA 0.215 4.566 4.350 0.001 0.000 0.254 79 E C -0.563 176.022 176.600 -0.025 0.000 1.231 79 E CA -0.682 55.714 56.400 -0.008 0.000 0.954 79 E CB 0.734 30.431 29.700 -0.005 0.000 1.024 79 E HN 0.049 nan 8.360 nan 0.000 0.481 80 R N 0.775 121.253 120.500 -0.037 0.000 2.248 80 R HA 0.126 4.467 4.340 0.001 0.000 0.328 80 R C 0.186 176.415 176.300 -0.119 0.000 1.067 80 R CA -0.312 55.724 56.100 -0.106 0.000 0.924 80 R CB 0.387 30.616 30.300 -0.117 0.000 1.013 80 R HN 0.475 nan 8.270 nan 0.000 0.454 81 L N 1.619 122.774 121.223 -0.113 0.000 2.416 81 L HA 0.258 4.599 4.340 0.001 0.000 0.216 81 L C 1.155 177.994 176.870 -0.052 0.000 1.098 81 L CA 0.807 55.630 54.840 -0.030 0.000 0.840 81 L CB 0.166 42.254 42.059 0.049 0.000 0.981 81 L HN 0.932 nan 8.230 nan 0.000 0.462 82 G N -2.429 106.172 108.800 -0.332 0.000 2.333 82 G HA2 0.242 4.203 3.960 0.001 0.000 0.288 82 G HA3 0.242 4.203 3.960 0.001 0.000 0.288 82 G C -2.009 172.287 174.900 -1.007 0.000 1.286 82 G CA -0.718 43.985 45.100 -0.662 0.000 0.865 82 G HN -0.218 nan 8.290 nan 0.000 0.506 83 Y N 0.406 120.411 120.300 -0.491 0.000 2.331 83 Y HA 0.444 4.994 4.550 0.001 0.000 0.326 83 Y C -0.700 175.073 175.900 -0.211 0.000 1.020 83 Y CA -0.959 57.001 58.100 -0.234 0.000 1.136 83 Y CB 2.261 40.641 38.460 -0.134 0.000 1.157 83 Y HN 0.478 nan 8.280 nan 0.000 0.444 84 D N 4.719 125.191 120.400 0.120 0.000 2.352 84 D HA 0.150 4.791 4.640 0.001 0.000 0.245 84 D C -0.709 175.672 176.300 0.135 0.000 1.224 84 D CA 0.086 54.233 54.000 0.246 0.000 0.879 84 D CB 0.648 41.660 40.800 0.352 0.000 1.057 84 D HN 0.548 nan 8.370 nan 0.000 0.491 85 L N 4.251 125.521 121.223 0.079 0.000 2.282 85 L HA 0.222 4.563 4.340 0.001 0.000 0.287 85 L C 0.386 177.097 176.870 -0.264 0.000 1.075 85 L CA -0.390 54.362 54.840 -0.146 0.000 0.839 85 L CB 0.689 42.659 42.059 -0.148 0.000 1.219 85 L HN 0.199 nan 8.230 nan 0.000 0.434 86 T N 3.338 117.707 114.554 -0.308 0.000 2.727 86 T HA 0.411 4.762 4.350 0.001 0.000 0.298 86 T C -0.207 174.209 174.700 -0.473 0.000 0.942 86 T CA -0.131 61.788 62.100 -0.302 0.000 0.997 86 T CB 0.040 68.760 68.868 -0.246 0.000 0.917 86 T HN 0.089 nan 8.240 nan 0.000 0.487 87 F N 2.143 121.962 119.950 -0.218 0.000 2.405 87 F HA 0.449 4.976 4.527 0.001 0.000 0.355 87 F C 0.963 176.605 175.800 -0.263 0.000 1.121 87 F CA -0.663 57.080 58.000 -0.429 0.000 1.112 87 F CB 1.110 39.647 39.000 -0.771 0.000 1.126 87 F HN 0.373 nan 8.300 nan 0.000 0.481 88 S N 1.983 117.637 115.700 -0.077 0.000 2.500 88 S HA 0.791 5.262 4.470 0.001 0.000 0.301 88 S C -0.206 174.503 174.600 0.182 0.000 1.092 88 S CA -0.882 57.356 58.200 0.064 0.000 1.030 88 S CB 1.710 64.905 63.200 -0.009 0.000 1.031 88 S HN 0.747 nan 8.310 nan 0.000 0.483 89 A N 3.449 126.391 122.820 0.203 0.000 2.304 89 A HA 0.707 5.027 4.320 0.001 0.000 0.271 89 A C -2.534 175.068 177.584 0.029 0.000 1.091 89 A CA -1.543 50.618 52.037 0.206 0.000 0.812 89 A CB -0.654 18.411 19.000 0.108 0.000 1.056 89 A HN 0.516 nan 8.150 nan 0.000 0.489 90 P HA 0.051 nan 4.420 nan 0.000 0.269 90 P C 0.333 177.559 177.300 -0.122 0.000 1.211 90 P CA 0.012 63.007 63.100 -0.174 0.000 0.781 90 P CB 0.440 31.903 31.700 -0.395 0.000 0.877 91 K N 1.306 121.642 120.400 -0.106 0.000 2.020 91 K HA -0.160 4.161 4.320 0.001 0.000 0.212 91 K C 2.238 178.787 176.600 -0.084 0.000 1.050 91 K CA 2.016 58.255 56.287 -0.079 0.000 0.929 91 K CB -1.074 31.386 32.500 -0.067 0.000 0.714 91 K HN 0.619 nan 8.250 nan 0.000 0.443 92 G N 1.142 109.886 108.800 -0.092 0.000 2.440 92 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 92 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 92 G C 1.643 176.495 174.900 -0.079 0.000 1.154 92 G CA 0.944 45.999 45.100 -0.075 0.000 0.767 92 G HN 0.115 nan 8.290 nan 0.000 0.552 93 V N 1.042 120.895 119.914 -0.101 0.000 2.287 93 V HA -0.206 3.915 4.120 0.001 0.000 0.248 93 V C 3.138 179.176 176.094 -0.092 0.000 1.053 93 V CA 2.299 64.541 62.300 -0.097 0.000 1.027 93 V CB -0.691 31.075 31.823 -0.095 0.000 0.646 93 V HN 0.377 nan 8.190 nan 0.000 0.447 94 S N -0.610 115.038 115.700 -0.087 0.000 2.370 94 S HA -0.317 4.154 4.470 0.001 0.000 0.226 94 S C 2.352 176.898 174.600 -0.090 0.000 1.033 94 S CA 2.550 60.701 58.200 -0.082 0.000 1.011 94 S CB -0.553 62.611 63.200 -0.059 0.000 0.852 94 S HN 0.655 nan 8.310 nan 0.000 0.457 95 M N 1.201 120.740 119.600 -0.102 0.000 2.065 95 M HA -0.090 4.391 4.480 0.001 0.000 0.259 95 M C 2.232 178.416 176.300 -0.194 0.000 1.069 95 M CA 2.624 57.833 55.300 -0.151 0.000 1.110 95 M CB -1.928 30.582 32.600 -0.151 0.000 1.328 95 M HN 0.393 nan 8.290 nan 0.000 0.405 96 Q N 0.300 120.033 119.800 -0.112 0.000 2.112 96 Q HA -0.075 4.265 4.340 0.001 0.000 0.206 96 Q C 2.101 178.097 176.000 -0.006 0.000 0.987 96 Q CA 3.113 58.907 55.803 -0.016 0.000 0.858 96 Q CB -0.602 28.134 28.738 -0.004 0.000 0.905 96 Q HN 0.788 nan 8.270 nan 0.000 0.420 97 A N -0.600 122.189 122.820 -0.052 0.000 1.874 97 A HA 0.035 4.356 4.320 0.001 0.000 0.214 97 A C 2.019 179.586 177.584 -0.027 0.000 1.189 97 A CA 1.159 53.172 52.037 -0.040 0.000 0.615 97 A CB -0.397 18.556 19.000 -0.078 0.000 0.830 97 A HN 0.406 nan 8.150 nan 0.000 0.443 98 L N -0.949 120.244 121.223 -0.051 0.000 2.202 98 L HA 0.099 4.440 4.340 0.001 0.000 0.205 98 L C 2.325 179.175 176.870 -0.034 0.000 1.083 98 L CA 0.599 55.419 54.840 -0.032 0.000 0.790 98 L CB -0.335 41.704 42.059 -0.033 0.000 0.942 98 L HN 0.306 nan 8.230 nan 0.000 0.452 99 I N -0.801 119.711 120.570 -0.097 0.000 2.339 99 I HA -0.199 3.972 4.170 0.001 0.000 0.245 99 I C 2.030 178.130 176.117 -0.029 0.000 1.096 99 I CA 1.226 62.453 61.300 -0.122 0.000 1.408 99 I CB -0.161 37.673 38.000 -0.277 0.000 1.092 99 I HN 0.264 nan 8.210 nan 0.000 0.423 100 H N 0.179 119.256 119.070 0.011 0.000 2.563 100 H HA 0.179 4.736 4.556 0.001 0.000 0.264 100 H C 1.357 176.698 175.328 0.022 0.000 0.957 100 H CA 0.307 56.366 56.048 0.019 0.000 1.173 100 H CB 0.397 30.174 29.762 0.025 0.000 1.420 100 H HN 0.438 nan 8.280 nan 0.000 0.551 101 G N 2.016 110.885 108.800 0.115 0.000 2.221 101 G HA2 -0.285 3.676 3.960 0.001 0.000 0.265 101 G HA3 -0.285 3.676 3.960 0.001 0.000 0.265 101 G C -0.365 174.580 174.900 0.075 0.000 1.041 101 G CA 0.382 45.528 45.100 0.076 0.000 0.807 101 G HN 0.476 nan 8.290 nan 0.000 0.502 102 D N 0.170 120.620 120.400 0.083 0.000 2.346 102 D HA 0.213 4.853 4.640 0.001 0.000 0.260 102 D C 1.564 177.891 176.300 0.045 0.000 1.252 102 D CA -0.300 53.749 54.000 0.082 0.000 0.895 102 D CB 0.552 41.414 40.800 0.104 0.000 1.097 102 D HN 0.145 nan 8.370 nan 0.000 0.489 103 K N 2.252 122.682 120.400 0.049 0.000 2.288 103 K HA -0.042 4.279 4.320 0.001 0.000 0.201 103 K C 1.613 178.230 176.600 0.029 0.000 1.048 103 K CA 0.585 56.889 56.287 0.028 0.000 0.956 103 K CB -0.004 32.515 32.500 0.031 0.000 0.746 103 K HN 0.413 nan 8.250 nan 0.000 0.461 104 T N 1.983 116.575 114.554 0.064 0.000 2.904 104 T HA -0.014 4.337 4.350 0.001 0.000 0.267 104 T C 1.848 176.555 174.700 0.013 0.000 1.059 104 T CA 0.515 62.663 62.100 0.079 0.000 1.137 104 T CB 0.041 69.031 68.868 0.202 0.000 0.879 104 T HN 0.004 nan 8.240 nan 0.000 0.467 105 I N 1.103 121.642 120.570 -0.052 0.000 2.179 105 I HA -0.078 4.092 4.170 0.001 0.000 0.242 105 I C 2.215 178.317 176.117 -0.025 0.000 1.088 105 I CA 1.171 62.406 61.300 -0.109 0.000 1.357 105 I CB -1.258 36.657 38.000 -0.143 0.000 1.051 105 I HN 0.220 nan 8.210 nan 0.000 0.409 106 I N 0.934 121.490 120.570 -0.023 0.000 2.163 106 I HA -0.261 3.910 4.170 0.001 0.000 0.243 106 I C 2.607 178.741 176.117 0.029 0.000 1.085 106 I CA 1.413 62.708 61.300 -0.009 0.000 1.347 106 I CB -0.490 37.468 38.000 -0.070 0.000 1.044 106 I HN 0.207 nan 8.210 nan 0.000 0.408 107 E N 0.483 120.687 120.200 0.005 0.000 2.077 107 E HA -0.219 4.131 4.350 0.001 0.000 0.193 107 E C 2.395 178.998 176.600 0.005 0.000 0.989 107 E CA 1.520 57.921 56.400 0.002 0.000 0.800 107 E CB -0.468 29.236 29.700 0.006 0.000 0.746 107 E HN 0.538 nan 8.360 nan 0.000 0.452 108 A N 1.004 123.830 122.820 0.010 0.000 1.902 108 A HA -0.238 4.082 4.320 0.001 0.000 0.217 108 A C 2.051 179.637 177.584 0.003 0.000 1.181 108 A CA 2.057 54.090 52.037 -0.007 0.000 0.623 108 A CB -0.882 18.104 19.000 -0.023 0.000 0.818 108 A HN 0.371 nan 8.150 nan 0.000 0.443 109 H N -0.060 118.991 119.070 -0.032 0.000 2.319 109 H HA -0.118 4.439 4.556 0.001 0.000 0.299 109 H C 1.863 177.221 175.328 0.050 0.000 1.092 109 H CA 2.069 58.140 56.048 0.039 0.000 1.302 109 H CB 0.046 29.840 29.762 0.054 0.000 1.373 109 H HN 0.414 nan 8.280 nan 0.000 0.497 110 E N 0.593 120.731 120.200 -0.103 0.000 2.152 110 E HA -0.100 4.251 4.350 0.001 0.000 0.192 110 E C 2.147 178.654 176.600 -0.155 0.000 0.983 110 E CA 0.753 57.049 56.400 -0.174 0.000 0.818 110 E CB -0.028 29.625 29.700 -0.078 0.000 0.758 110 E HN 0.577 nan 8.360 nan 0.000 0.467 111 K N 0.790 121.126 120.400 -0.106 0.000 2.097 111 K HA -0.040 4.281 4.320 0.001 0.000 0.205 111 K C 2.176 178.700 176.600 -0.127 0.000 1.050 111 K CA 1.093 57.323 56.287 -0.096 0.000 0.938 111 K CB -0.104 32.356 32.500 -0.067 0.000 0.718 111 K HN 0.021 nan 8.250 nan 0.000 0.442 112 A N 1.031 123.760 122.820 -0.152 0.000 1.902 112 A HA -0.130 4.190 4.320 0.001 0.000 0.217 112 A C 2.374 179.866 177.584 -0.154 0.000 1.181 112 A CA 1.446 53.378 52.037 -0.174 0.000 0.623 112 A CB -0.690 18.106 19.000 -0.341 0.000 0.818 112 A HN 0.064 nan 8.150 nan 0.000 0.443 113 V N -0.116 119.645 119.914 -0.256 0.000 2.295 113 V HA -0.252 3.869 4.120 0.001 0.000 0.246 113 V C 3.072 178.939 176.094 -0.378 0.000 1.049 113 V CA 1.961 63.939 62.300 -0.537 0.000 1.024 113 V CB -1.280 30.228 31.823 -0.524 0.000 0.648 113 V HN 0.617 nan 8.190 nan 0.000 0.447 114 A N -0.081 122.608 122.820 -0.219 0.000 1.940 114 A HA -0.157 4.164 4.320 0.001 0.000 0.219 114 A C 2.397 179.919 177.584 -0.103 0.000 1.176 114 A CA 2.232 54.193 52.037 -0.127 0.000 0.631 114 A CB -0.719 18.231 19.000 -0.084 0.000 0.814 114 A HN 0.588 nan 8.150 nan 0.000 0.446 115 A N -0.254 122.498 122.820 -0.115 0.000 1.873 115 A HA 0.220 4.541 4.320 0.001 0.000 0.215 115 A C 2.499 180.047 177.584 -0.061 0.000 1.186 115 A CA 1.904 53.897 52.037 -0.074 0.000 0.616 115 A CB -0.999 17.956 19.000 -0.074 0.000 0.823 115 A HN 1.069 nan 8.150 nan 0.000 0.442 116 A N -0.620 122.129 122.820 -0.120 0.000 1.972 116 A HA 0.043 4.364 4.320 0.001 0.000 0.219 116 A C 2.199 179.794 177.584 0.018 0.000 1.169 116 A CA 1.674 53.677 52.037 -0.056 0.000 0.635 116 A CB -0.770 18.120 19.000 -0.184 0.000 0.810 116 A HN 0.345 nan 8.150 nan 0.000 0.446 117 V N 0.048 119.935 119.914 -0.045 0.000 2.307 117 V HA -0.259 3.861 4.120 0.001 0.000 0.245 117 V C 2.619 178.745 176.094 0.054 0.000 1.045 117 V CA 2.171 64.497 62.300 0.043 0.000 1.024 117 V CB -0.771 31.066 31.823 0.023 0.000 0.651 117 V HN 0.542 nan 8.190 nan 0.000 0.449 118 R N -0.138 120.378 120.500 0.027 0.000 2.091 118 R HA -0.243 4.098 4.340 0.001 0.000 0.238 118 R C 2.319 178.649 176.300 0.049 0.000 1.136 118 R CA 1.866 57.987 56.100 0.035 0.000 0.959 118 R CB -0.306 30.005 30.300 0.019 0.000 0.856 118 R HN 0.507 nan 8.270 nan 0.000 0.437 119 E N 0.747 120.984 120.200 0.063 0.000 2.106 119 E HA -0.110 4.240 4.350 0.001 0.000 0.192 119 E C 1.820 178.478 176.600 0.097 0.000 0.984 119 E CA 1.302 57.759 56.400 0.095 0.000 0.806 119 E CB -0.074 29.712 29.700 0.142 0.000 0.750 119 E HN 0.345 nan 8.360 nan 0.000 0.458 120 A N 0.702 123.585 122.820 0.104 0.000 1.972 120 A HA -0.219 4.101 4.320 0.001 0.000 0.219 120 A C 1.954 179.573 177.584 0.058 0.000 1.169 120 A CA 1.585 53.677 52.037 0.093 0.000 0.635 120 A CB -0.529 18.542 19.000 0.119 0.000 0.810 120 A HN 0.327 nan 8.150 nan 0.000 0.446 121 E N 0.105 120.339 120.200 0.057 0.000 2.085 121 E HA -0.228 4.123 4.350 0.001 0.000 0.194 121 E C 1.765 178.379 176.600 0.023 0.000 0.994 121 E CA 1.460 57.885 56.400 0.042 0.000 0.801 121 E CB -0.212 29.513 29.700 0.043 0.000 0.743 121 E HN 0.623 nan 8.360 nan 0.000 0.453 122 K N 0.342 120.755 120.400 0.021 0.000 2.360 122 K HA -0.117 4.203 4.320 0.001 0.000 0.201 122 K C 1.779 178.373 176.600 -0.010 0.000 1.046 122 K CA 0.698 56.987 56.287 0.003 0.000 0.940 122 K CB -0.015 32.486 32.500 0.003 0.000 0.748 122 K HN 0.180 nan 8.250 nan 0.000 0.465 123 L N 0.271 121.491 121.223 -0.006 0.000 2.585 123 L HA 0.163 4.503 4.340 0.001 0.000 0.226 123 L C 0.685 177.542 176.870 -0.022 0.000 1.113 123 L CA -0.572 54.255 54.840 -0.021 0.000 0.876 123 L CB 0.093 42.139 42.059 -0.023 0.000 1.072 123 L HN -0.009 nan 8.230 nan 0.000 0.468 124 A N 1.019 123.834 122.820 -0.009 0.000 2.524 124 A HA 0.306 4.627 4.320 0.001 0.000 0.250 124 A C -0.052 177.524 177.584 -0.014 0.000 1.078 124 A CA 0.507 52.541 52.037 -0.005 0.000 0.761 124 A CB 0.103 19.109 19.000 0.011 0.000 1.012 124 A HN 0.387 nan 8.150 nan 0.000 0.500 125 Q N 0.002 119.794 119.800 -0.014 0.000 2.421 125 Q HA 0.681 5.021 4.340 0.001 0.000 0.280 125 Q C -0.920 175.077 176.000 -0.005 0.000 1.085 125 Q CA -0.717 55.077 55.803 -0.016 0.000 0.807 125 Q CB 2.610 31.336 28.738 -0.021 0.000 1.405 125 Q HN 0.999 nan 8.270 nan 0.000 0.419 126 A N 1.544 124.359 122.820 -0.009 0.000 2.414 126 A HA 0.635 4.956 4.320 0.001 0.000 0.306 126 A C -1.084 176.498 177.584 -0.003 0.000 1.054 126 A CA -0.715 51.322 52.037 0.000 0.000 0.724 126 A CB 1.378 20.374 19.000 -0.007 0.000 1.267 126 A HN 0.656 nan 8.150 nan 0.000 0.418 127 R N 0.850 121.354 120.500 0.006 0.000 2.347 127 R HA 0.489 4.830 4.340 0.001 0.000 0.304 127 R C -0.057 176.243 176.300 0.001 0.000 1.072 127 R CA 0.243 56.345 56.100 0.004 0.000 0.980 127 R CB 1.129 31.435 30.300 0.010 0.000 0.986 127 R HN 0.763 nan 8.270 nan 0.000 0.448 128 T N 0.269 114.820 114.554 -0.004 0.000 2.716 128 T HA 0.396 4.747 4.350 0.001 0.000 0.286 128 T C -1.057 173.640 174.700 -0.005 0.000 1.052 128 T CA -0.406 61.690 62.100 -0.007 0.000 1.024 128 T CB 2.126 70.986 68.868 -0.015 0.000 1.349 128 T HN 0.457 nan 8.240 nan 0.000 0.525 129 T N 0.977 115.527 114.554 -0.006 0.000 2.912 129 T HA 0.638 4.988 4.350 0.001 0.000 0.299 129 T C -1.518 173.178 174.700 -0.007 0.000 1.052 129 T CA -0.638 61.459 62.100 -0.005 0.000 0.996 129 T CB 1.136 70.003 68.868 -0.002 0.000 1.070 129 T HN 0.556 nan 8.240 nan 0.000 0.465 130 R N 3.227 123.723 120.500 -0.007 0.000 2.451 130 R HA 0.304 4.644 4.340 0.001 0.000 0.307 130 R C -0.024 176.272 176.300 -0.006 0.000 0.965 130 R CA -0.281 55.814 56.100 -0.008 0.000 0.865 130 R CB 0.677 30.971 30.300 -0.009 0.000 1.174 130 R HN 0.950 nan 8.270 nan 0.000 0.455 131 Q N 2.467 122.264 119.800 -0.005 0.000 2.480 131 Q HA -0.274 4.067 4.340 0.001 0.000 0.265 131 Q C 0.353 176.351 176.000 -0.003 0.000 1.072 131 Q CA 1.453 57.254 55.803 -0.004 0.000 1.018 131 Q CB -1.054 27.682 28.738 -0.004 0.000 1.433 131 Q HN 1.205 nan 8.270 nan 0.000 0.513 132 G N -2.827 105.971 108.800 -0.003 0.000 2.279 132 G HA2 -0.308 3.653 3.960 0.001 0.000 0.223 132 G HA3 -0.308 3.653 3.960 0.001 0.000 0.223 132 G C 0.077 174.976 174.900 -0.002 0.000 1.015 132 G CA 0.436 45.535 45.100 -0.002 0.000 0.621 132 G HN 0.958 nan 8.290 nan 0.000 0.506 133 K N 1.374 121.772 120.400 -0.003 0.000 2.292 133 K HA 0.711 5.031 4.320 0.001 0.000 0.290 133 K C 0.728 177.326 176.600 -0.003 0.000 1.083 133 K CA 0.625 56.910 56.287 -0.003 0.000 0.918 133 K CB 0.090 32.588 32.500 -0.004 0.000 1.089 133 K HN 1.864 nan 8.250 nan 0.000 0.473 134 S N 0.969 116.668 115.700 -0.002 0.000 2.481 134 S HA 0.398 4.868 4.470 0.001 0.000 0.282 134 S C 0.443 175.041 174.600 -0.004 0.000 1.243 134 S CA 0.017 58.216 58.200 -0.002 0.000 1.078 134 S CB -0.394 62.806 63.200 0.000 0.000 0.916 134 S HN 1.422 nan 8.310 nan 0.000 0.495 135 V N 0.465 120.375 119.914 -0.005 0.000 3.145 135 V HA 0.837 4.958 4.120 0.001 0.000 0.311 135 V C 0.006 176.095 176.094 -0.009 0.000 1.238 135 V CA -0.841 61.455 62.300 -0.007 0.000 1.066 135 V CB 1.351 33.168 31.823 -0.009 0.000 1.144 135 V HN 0.784 nan 8.190 nan 0.000 0.465 136 T N 1.155 115.702 114.554 -0.011 0.000 2.823 136 T HA 0.470 4.820 4.350 0.001 0.000 0.279 136 T C -0.851 173.839 174.700 -0.017 0.000 0.998 136 T CA -0.284 61.809 62.100 -0.013 0.000 0.994 136 T CB 1.121 69.981 68.868 -0.013 0.000 0.960 136 T HN 0.983 nan 8.240 nan 0.000 0.448 137 Q N 3.915 123.704 119.800 -0.020 0.000 2.325 137 Q HA 0.363 4.703 4.340 0.001 0.000 0.270 137 Q C -0.964 175.019 176.000 -0.028 0.000 1.020 137 Q CA -0.870 54.918 55.803 -0.026 0.000 0.785 137 Q CB 0.741 29.460 28.738 -0.031 0.000 1.259 137 Q HN 0.540 nan 8.270 nan 0.000 0.452 138 N N 2.179 120.862 118.700 -0.028 0.000 2.452 138 N HA 0.020 4.761 4.740 0.001 0.000 0.266 138 N C 0.537 176.025 175.510 -0.036 0.000 1.175 138 N CA 0.426 53.459 53.050 -0.029 0.000 0.945 138 N CB 1.393 39.864 38.487 -0.026 0.000 1.063 138 N HN 0.715 nan 8.380 nan 0.000 0.472 139 T N -1.960 112.572 114.554 -0.038 0.000 3.023 139 T HA 0.099 4.450 4.350 0.001 0.000 0.249 139 T C 0.502 175.174 174.700 -0.047 0.000 1.050 139 T CA -0.208 61.859 62.100 -0.055 0.000 1.088 139 T CB 0.101 68.929 68.868 -0.067 0.000 0.946 139 T HN 0.507 nan 8.240 nan 0.000 0.480 140 N N 2.579 121.263 118.700 -0.026 0.000 2.741 140 N HA -0.156 4.584 4.740 0.001 0.000 0.250 140 N C -0.774 174.732 175.510 -0.007 0.000 1.115 140 N CA 1.317 54.358 53.050 -0.014 0.000 0.724 140 N CB -1.707 36.770 38.487 -0.017 0.000 1.090 140 N HN 0.975 nan 8.380 nan 0.000 0.558 141 N N -0.708 117.990 118.700 -0.003 0.000 2.369 141 N HA 0.671 5.412 4.740 0.001 0.000 0.287 141 N C -1.195 174.356 175.510 0.069 0.000 1.067 141 N CA -0.831 52.232 53.050 0.023 0.000 0.888 141 N CB 1.456 39.935 38.487 -0.013 0.000 1.616 141 N HN 0.009 nan 8.380 nan 0.000 0.482 142 L N 1.047 122.335 121.223 0.108 0.000 2.333 142 L HA 0.715 5.056 4.340 0.001 0.000 0.263 142 L C -0.816 176.171 176.870 0.194 0.000 1.014 142 L CA -1.499 53.430 54.840 0.148 0.000 0.820 142 L CB 2.334 44.467 42.059 0.123 0.000 1.352 142 L HN 0.372 nan 8.230 nan 0.000 0.421 143 V N 2.318 122.365 119.914 0.222 0.000 2.357 143 V HA 0.459 4.580 4.120 0.001 0.000 0.284 143 V C -0.418 175.855 176.094 0.297 0.000 1.018 143 V CA -0.510 61.932 62.300 0.237 0.000 0.841 143 V CB 1.788 33.723 31.823 0.186 0.000 0.991 143 V HN 0.395 nan 8.190 nan 0.000 0.437 144 V N 4.034 124.163 119.914 0.358 0.000 2.577 144 V HA 0.798 4.919 4.120 0.001 0.000 0.303 144 V C 0.109 176.444 176.094 0.401 0.000 1.042 144 V CA -0.621 61.888 62.300 0.349 0.000 0.872 144 V CB 1.942 33.901 31.823 0.227 0.000 0.998 144 V HN 0.914 nan 8.190 nan 0.000 0.423 145 A N 3.121 126.142 122.820 0.335 0.000 2.287 145 A HA 0.804 5.124 4.320 0.001 0.000 0.317 145 A C 0.206 177.574 177.584 -0.359 0.000 1.220 145 A CA -0.399 51.529 52.037 -0.180 0.000 0.835 145 A CB 0.959 19.795 19.000 -0.273 0.000 1.180 145 A HN 0.952 nan 8.150 nan 0.000 0.500 146 T N -0.390 113.837 114.554 -0.546 0.000 2.867 146 T HA 0.758 5.108 4.350 0.001 0.000 0.282 146 T C -0.760 173.504 174.700 -0.726 0.000 1.000 146 T CA -0.375 61.487 62.100 -0.397 0.000 1.042 146 T CB 0.411 69.179 68.868 -0.167 0.000 0.973 146 T HN 0.295 nan 8.240 nan 0.000 0.465 147 F N 1.231 121.145 119.950 -0.060 0.000 2.539 147 F HA 0.509 5.036 4.527 0.001 0.000 0.328 147 F C 0.440 176.154 175.800 -0.144 0.000 1.148 147 F CA -1.157 56.782 58.000 -0.100 0.000 0.940 147 F CB 2.073 40.989 39.000 -0.140 0.000 1.194 147 F HN 0.540 nan 8.300 nan 0.000 0.438 148 R N 2.862 123.423 120.500 0.101 0.000 2.297 148 R HA 0.417 4.758 4.340 0.001 0.000 0.308 148 R C -1.248 175.157 176.300 0.174 0.000 1.029 148 R CA -0.485 55.620 56.100 0.008 0.000 0.929 148 R CB 0.601 30.851 30.300 -0.083 0.000 1.046 148 R HN 0.782 nan 8.270 nan 0.000 0.461 149 H N 2.978 121.987 119.070 -0.102 0.000 2.551 149 H HA 0.167 4.724 4.556 0.001 0.000 0.321 149 H C -0.228 174.988 175.328 -0.186 0.000 1.028 149 H CA -0.687 55.289 56.048 -0.120 0.000 1.215 149 H CB 1.964 31.620 29.762 -0.177 0.000 1.414 149 H HN 0.725 nan 8.280 nan 0.000 0.480 150 E N 2.004 122.303 120.200 0.165 0.000 2.378 150 E HA 0.067 4.417 4.350 0.001 0.000 0.200 150 E C 0.917 177.582 176.600 0.108 0.000 0.882 150 E CA 0.247 56.707 56.400 0.100 0.000 1.061 150 E CB 0.254 30.030 29.700 0.128 0.000 1.049 150 E HN 0.686 nan 8.360 nan 0.000 0.494 151 T N 1.004 115.641 114.554 0.138 0.000 2.833 151 T HA 0.402 4.753 4.350 0.001 0.000 0.254 151 T C 0.070 174.772 174.700 0.003 0.000 0.972 151 T CA 0.945 63.072 62.100 0.045 0.000 1.246 151 T CB -0.898 67.962 68.868 -0.014 0.000 0.949 151 T HN 0.213 nan 8.240 nan 0.000 0.567 152 S N 0.949 116.660 115.700 0.019 0.000 2.614 152 S HA 0.856 5.326 4.470 0.001 0.000 0.275 152 S C 0.377 174.985 174.600 0.013 0.000 1.161 152 S CA -0.195 58.013 58.200 0.014 0.000 0.969 152 S CB 0.717 63.962 63.200 0.074 0.000 1.059 152 S HN 1.218 nan 8.310 nan 0.000 0.482 156 D N 2.179 122.576 120.400 -0.005 0.000 2.295 156 D HA 0.562 5.203 4.640 0.001 0.000 0.248 156 D C -2.297 173.999 176.300 -0.006 0.000 1.154 156 D CA -0.912 53.081 54.000 -0.012 0.000 0.857 156 D CB 0.168 40.958 40.800 -0.016 0.000 1.117 156 D HN 0.620 nan 8.370 nan 0.000 0.468 157 P HA 0.237 nan 4.420 nan 0.000 0.258 157 P C -0.983 176.316 177.300 -0.003 0.000 1.187 157 P CA 0.300 63.390 63.100 -0.016 0.000 0.767 157 P CB 0.586 32.257 31.700 -0.048 0.000 0.770 158 D N 3.551 123.975 120.400 0.040 0.000 2.346 158 D HA 0.171 4.812 4.640 0.001 0.000 0.255 158 D C -1.314 175.087 176.300 0.168 0.000 1.276 158 D CA -0.647 53.404 54.000 0.085 0.000 0.941 158 D CB 0.357 41.207 40.800 0.083 0.000 1.199 158 D HN 0.029 nan 8.370 nan 0.000 0.537 159 L N 6.366 127.603 121.223 0.024 0.000 2.315 159 L HA 0.366 4.706 4.340 0.001 0.000 0.283 159 L C -0.686 176.114 176.870 -0.117 0.000 1.089 159 L CA 0.224 54.989 54.840 -0.124 0.000 0.833 159 L CB 0.059 41.963 42.059 -0.259 0.000 1.170 159 L HN 0.445 nan 8.230 nan 0.000 0.442 160 H N 1.541 120.505 119.070 -0.177 0.000 3.016 160 H HA 0.596 5.153 4.556 0.001 0.000 0.362 160 H C -1.351 173.981 175.328 0.006 0.000 1.233 160 H CA -0.947 55.051 56.048 -0.083 0.000 1.124 160 H CB 1.411 31.104 29.762 -0.115 0.000 1.850 160 H HN 0.395 nan 8.280 nan 0.000 0.549 161 T N 1.965 116.612 114.554 0.154 0.000 2.841 161 T HA 0.193 4.544 4.350 0.001 0.000 0.285 161 T C -0.581 174.135 174.700 0.028 0.000 0.991 161 T CA -0.653 61.492 62.100 0.075 0.000 0.966 161 T CB 0.733 69.710 68.868 0.181 0.000 0.962 161 T HN 0.481 nan 8.240 nan 0.000 0.438 162 H N 2.250 121.368 119.070 0.080 0.000 2.911 162 H HA 0.401 4.958 4.556 0.001 0.000 0.273 162 H C 0.150 175.611 175.328 0.222 0.000 1.157 162 H CA -0.319 55.828 56.048 0.165 0.000 1.402 162 H CB 0.498 30.357 29.762 0.161 0.000 1.463 162 H HN 0.672 nan 8.280 nan 0.000 0.475 163 A N 5.527 128.538 122.820 0.319 0.000 2.506 163 A HA 0.126 4.447 4.320 0.001 0.000 0.320 163 A C -0.320 177.468 177.584 0.340 0.000 1.424 163 A CA -0.516 51.699 52.037 0.298 0.000 1.044 163 A CB -0.699 18.520 19.000 0.365 0.000 1.140 163 A HN 0.578 nan 8.150 nan 0.000 0.538 164 F N 4.192 124.300 119.950 0.263 0.000 2.434 164 F HA 0.394 4.921 4.527 0.001 0.000 0.358 164 F C -0.030 175.949 175.800 0.298 0.000 1.136 164 F CA -0.123 58.072 58.000 0.323 0.000 1.157 164 F CB 0.771 40.067 39.000 0.493 0.000 1.167 164 F HN 0.249 nan 8.300 nan 0.000 0.539 165 V N 7.984 127.775 119.914 -0.206 0.000 2.385 165 V HA 0.129 4.250 4.120 0.001 0.000 0.269 165 V C 0.519 176.433 176.094 -0.301 0.000 1.043 165 V CA -0.850 61.402 62.300 -0.080 0.000 0.906 165 V CB 0.662 32.515 31.823 0.050 0.000 0.995 165 V HN 0.609 nan 8.190 nan 0.000 0.467 166 M N 3.680 123.255 119.600 -0.041 0.000 2.252 166 M HA 0.097 4.578 4.480 0.001 0.000 0.333 166 M C 0.735 177.056 176.300 0.034 0.000 1.111 166 M CA 0.034 55.340 55.300 0.009 0.000 1.140 166 M CB -0.691 32.008 32.600 0.165 0.000 1.538 166 M HN 0.617 nan 8.290 nan 0.000 0.448 167 N N 4.486 123.190 118.700 0.006 0.000 3.178 167 N HA 0.308 5.049 4.740 0.001 0.000 0.300 167 N C -1.302 174.281 175.510 0.121 0.000 1.242 167 N CA -0.039 53.058 53.050 0.078 0.000 1.192 167 N CB -0.355 38.119 38.487 -0.020 0.000 1.463 167 N HN 0.675 nan 8.380 nan 0.000 0.539 168 M N -1.284 118.415 119.600 0.165 0.000 2.523 168 M HA 0.388 4.869 4.480 0.001 0.000 0.287 168 M C -1.582 174.886 176.300 0.280 0.000 1.160 168 M CA -0.787 54.648 55.300 0.224 0.000 0.902 168 M CB 1.910 34.642 32.600 0.221 0.000 1.752 168 M HN -0.051 nan 8.290 nan 0.000 0.504 169 T N 0.625 115.351 114.554 0.286 0.000 2.932 169 T HA 0.337 4.688 4.350 0.001 0.000 0.318 169 T C -2.077 172.579 174.700 -0.073 0.000 1.265 169 T CA -0.407 61.786 62.100 0.155 0.000 1.036 169 T CB 2.496 71.397 68.868 0.056 0.000 1.209 169 T HN 0.900 nan 8.240 nan 0.000 0.484 170 Q N 3.589 123.080 119.800 -0.514 0.000 2.296 170 Q HA 0.440 4.781 4.340 0.001 0.000 0.257 170 Q C 0.136 175.867 176.000 -0.449 0.000 0.942 170 Q CA -0.650 54.604 55.803 -0.915 0.000 0.939 170 Q CB 0.637 28.408 28.738 -1.612 0.000 1.198 170 Q HN 0.517 nan 8.270 nan 0.000 0.429 171 R N 1.958 122.265 120.500 -0.321 0.000 2.726 171 R HA -0.030 4.310 4.340 0.001 0.000 0.272 171 R C 0.953 177.141 176.300 -0.187 0.000 1.097 171 R CA -0.209 55.777 56.100 -0.189 0.000 1.198 171 R CB 0.363 30.591 30.300 -0.121 0.000 1.114 171 R HN 0.775 nan 8.270 nan 0.000 0.550 172 E N 1.178 121.304 120.200 -0.124 0.000 2.265 172 E HA -0.203 4.147 4.350 0.001 0.000 0.196 172 E C 0.441 176.985 176.600 -0.094 0.000 0.996 172 E CA 1.492 57.831 56.400 -0.101 0.000 0.832 172 E CB 0.102 29.760 29.700 -0.070 0.000 0.756 172 E HN 0.563 nan 8.360 nan 0.000 0.491 173 D N -1.376 118.969 120.400 -0.092 0.000 2.328 173 D HA 0.049 4.690 4.640 0.001 0.000 0.221 173 D C 1.233 177.482 176.300 -0.086 0.000 1.072 173 D CA 0.742 54.699 54.000 -0.071 0.000 0.850 173 D CB 0.250 41.020 40.800 -0.050 0.000 0.922 173 D HN 0.283 nan 8.370 nan 0.000 0.516 174 G N -1.382 107.332 108.800 -0.144 0.000 2.199 174 G HA2 -0.263 3.697 3.960 0.001 0.000 0.254 174 G HA3 -0.263 3.697 3.960 0.001 0.000 0.254 174 G C 0.529 175.302 174.900 -0.211 0.000 0.982 174 G CA 0.465 45.458 45.100 -0.179 0.000 0.632 174 G HN 0.905 nan 8.290 nan 0.000 0.529 175 Q N -0.531 119.178 119.800 -0.151 0.000 2.296 175 Q HA 0.507 4.848 4.340 0.001 0.000 0.262 175 Q C -0.047 175.877 176.000 -0.126 0.000 0.981 175 Q CA -0.162 55.602 55.803 -0.066 0.000 0.905 175 Q CB 0.068 28.799 28.738 -0.012 0.000 1.186 175 Q HN 0.673 nan 8.270 nan 0.000 0.399 176 W N 2.212 123.513 121.300 0.002 0.000 2.345 176 W HA 0.578 5.238 4.660 0.001 0.000 0.308 176 W C 0.416 176.940 176.519 0.008 0.000 1.273 176 W CA -0.000 57.347 57.345 0.004 0.000 1.243 176 W CB 1.092 30.554 29.460 0.002 0.000 1.260 176 W HN 0.644 nan 8.180 nan 0.000 0.509 177 R N 2.134 122.750 120.500 0.194 0.000 2.854 177 R HA 0.724 5.065 4.340 0.001 0.000 0.271 177 R C -0.197 176.184 176.300 0.134 0.000 0.996 177 R CA -1.171 55.006 56.100 0.128 0.000 0.961 177 R CB 1.147 31.483 30.300 0.061 0.000 1.182 177 R HN 0.499 nan 8.270 nan 0.000 0.479 178 A N 1.750 124.633 122.820 0.105 0.000 2.547 178 A HA 0.108 4.429 4.320 0.001 0.000 0.233 178 A C -0.489 177.157 177.584 0.104 0.000 1.067 178 A CA 0.003 52.102 52.037 0.103 0.000 0.763 178 A CB -0.060 18.988 19.000 0.081 0.000 1.007 178 A HN 0.531 nan 8.150 nan 0.000 0.506 179 L N 1.512 122.814 121.223 0.131 0.000 2.319 179 L HA 0.253 4.594 4.340 0.001 0.000 0.280 179 L C 0.777 177.697 176.870 0.083 0.000 1.099 179 L CA 0.261 55.169 54.840 0.114 0.000 0.828 179 L CB 0.654 42.810 42.059 0.162 0.000 1.150 179 L HN 0.683 nan 8.230 nan 0.000 0.442 180 K N 3.869 124.290 120.400 0.036 0.000 2.278 180 K HA 0.067 4.387 4.320 0.001 0.000 0.289 180 K C 0.550 177.130 176.600 -0.034 0.000 1.080 180 K CA -0.190 56.103 56.287 0.011 0.000 0.934 180 K CB 0.165 32.666 32.500 0.003 0.000 1.093 180 K HN 0.743 nan 8.250 nan 0.000 0.459 181 N N 3.739 122.400 118.700 -0.065 0.000 2.314 181 N HA -0.089 4.652 4.740 0.001 0.000 0.200 181 N C 0.109 175.524 175.510 -0.158 0.000 1.135 181 N CA 0.164 53.093 53.050 -0.200 0.000 0.835 181 N CB 0.300 38.522 38.487 -0.442 0.000 0.989 181 N HN 0.530 nan 8.380 nan 0.000 0.478 182 D N 1.245 121.594 120.400 -0.084 0.000 2.084 182 D HA -0.149 4.492 4.640 0.001 0.000 0.194 182 D C 1.214 177.474 176.300 -0.066 0.000 0.990 182 D CA 1.106 55.069 54.000 -0.062 0.000 0.826 182 D CB 0.158 40.936 40.800 -0.036 0.000 0.971 182 D HN 0.330 nan 8.370 nan 0.000 0.453 183 E N 0.640 120.802 120.200 -0.063 0.000 2.153 183 E HA -0.125 4.226 4.350 0.001 0.000 0.194 183 E C 2.243 178.804 176.600 -0.065 0.000 0.988 183 E CA 0.128 56.494 56.400 -0.057 0.000 0.811 183 E CB -0.262 29.407 29.700 -0.051 0.000 0.746 183 E HN 0.201 nan 8.360 nan 0.000 0.466 184 L N 0.527 121.694 121.223 -0.092 0.000 2.046 184 L HA -0.141 4.200 4.340 0.001 0.000 0.208 184 L C 2.072 178.884 176.870 -0.096 0.000 1.077 184 L CA 1.560 56.338 54.840 -0.104 0.000 0.747 184 L CB -0.389 41.558 42.059 -0.186 0.000 0.896 184 L HN 0.027 nan 8.230 nan 0.000 0.432 185 M N -0.870 118.663 119.600 -0.112 0.000 2.200 185 M HA -0.093 4.388 4.480 0.001 0.000 0.265 185 M C 2.391 178.666 176.300 -0.042 0.000 1.066 185 M CA 1.388 56.641 55.300 -0.080 0.000 1.127 185 M CB -1.183 31.371 32.600 -0.077 0.000 1.379 185 M HN 0.237 nan 8.290 nan 0.000 0.420 186 R N 0.355 120.831 120.500 -0.040 0.000 2.193 186 R HA -0.035 4.305 4.340 0.001 0.000 0.229 186 R C 0.679 176.973 176.300 -0.010 0.000 1.110 186 R CA 0.787 56.873 56.100 -0.024 0.000 0.988 186 R CB -0.133 30.150 30.300 -0.028 0.000 0.871 186 R HN 0.473 nan 8.270 nan 0.000 0.458 187 N N 0.417 119.112 118.700 -0.008 0.000 2.338 187 N HA 0.010 4.751 4.740 0.001 0.000 0.251 187 N C 0.476 176.028 175.510 0.071 0.000 1.199 187 N CA -0.030 53.036 53.050 0.026 0.000 0.879 187 N CB 0.957 39.435 38.487 -0.014 0.000 1.159 187 N HN 0.151 nan 8.380 nan 0.000 0.514 188 K N 1.246 121.667 120.400 0.035 0.000 2.044 188 K HA -0.115 4.206 4.320 0.001 0.000 0.210 188 K C 2.013 178.652 176.600 0.066 0.000 1.049 188 K CA 1.286 57.591 56.287 0.029 0.000 0.927 188 K CB 0.080 32.576 32.500 -0.007 0.000 0.713 188 K HN 0.097 nan 8.250 nan 0.000 0.443 189 M N -0.189 119.455 119.600 0.073 0.000 2.080 189 M HA -0.248 4.232 4.480 0.001 0.000 0.260 189 M C 2.117 178.490 176.300 0.122 0.000 1.068 189 M CA 2.227 57.577 55.300 0.084 0.000 1.109 189 M CB -0.312 32.332 32.600 0.073 0.000 1.342 189 M HN 0.388 nan 8.290 nan 0.000 0.405 190 H N 0.141 119.243 119.070 0.054 0.000 2.319 190 H HA -0.156 4.401 4.556 0.001 0.000 0.299 190 H C 1.741 177.127 175.328 0.097 0.000 1.092 190 H CA 2.437 58.523 56.048 0.064 0.000 1.302 190 H CB -0.200 29.589 29.762 0.045 0.000 1.373 190 H HN 0.412 nan 8.280 nan 0.000 0.497 191 L N -0.584 120.771 121.223 0.221 0.000 2.046 191 L HA -0.095 4.246 4.340 0.001 0.000 0.208 191 L C 2.883 179.907 176.870 0.257 0.000 1.077 191 L CA 1.064 56.041 54.840 0.228 0.000 0.747 191 L CB -0.865 41.346 42.059 0.253 0.000 0.896 191 L HN 0.525 nan 8.230 nan 0.000 0.432 192 G N -0.329 108.593 108.800 0.204 0.000 2.442 192 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 192 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 192 G C 1.151 176.191 174.900 0.233 0.000 1.141 192 G CA 0.896 46.138 45.100 0.236 0.000 0.763 192 G HN 0.311 nan 8.290 nan 0.000 0.554 193 D N -0.033 120.431 120.400 0.106 0.000 2.194 193 D HA -0.018 4.622 4.640 0.001 0.000 0.204 193 D C 2.755 179.057 176.300 0.002 0.000 0.964 193 D CA 0.266 54.296 54.000 0.049 0.000 0.846 193 D CB -0.117 40.673 40.800 -0.018 0.000 0.962 193 D HN 0.199 nan 8.370 nan 0.000 0.490 194 V N 0.959 120.843 119.914 -0.049 0.000 2.295 194 V HA -0.288 3.833 4.120 0.001 0.000 0.246 194 V C 2.250 178.358 176.094 0.023 0.000 1.049 194 V CA 1.526 63.796 62.300 -0.050 0.000 1.024 194 V CB -0.696 31.100 31.823 -0.045 0.000 0.648 194 V HN 0.181 nan 8.190 nan 0.000 0.447 195 Y N 1.218 121.514 120.300 -0.006 0.000 2.097 195 Y HA -0.286 4.265 4.550 0.001 0.000 0.282 195 Y C 2.681 178.615 175.900 0.058 0.000 1.152 195 Y CA 2.382 60.468 58.100 -0.024 0.000 1.136 195 Y CB -0.373 38.133 38.460 0.077 0.000 0.975 195 Y HN 0.084 nan 8.280 nan 0.000 0.498 196 K N 0.076 120.513 120.400 0.063 0.000 2.044 196 K HA -0.289 4.032 4.320 0.001 0.000 0.210 196 K C 2.080 178.697 176.600 0.029 0.000 1.049 196 K CA 2.364 58.696 56.287 0.074 0.000 0.927 196 K CB -0.244 32.378 32.500 0.204 0.000 0.713 196 K HN 0.560 nan 8.250 nan 0.000 0.443 197 Q N -0.171 119.620 119.800 -0.015 0.000 2.079 197 Q HA -0.118 4.222 4.340 0.001 0.000 0.200 197 Q C 2.033 177.960 176.000 -0.121 0.000 0.974 197 Q CA 1.125 56.892 55.803 -0.059 0.000 0.840 197 Q CB 0.087 28.798 28.738 -0.045 0.000 0.898 197 Q HN 0.279 nan 8.270 nan 0.000 0.430 198 E N 0.674 120.794 120.200 -0.134 0.000 2.072 198 E HA -0.169 4.182 4.350 0.001 0.000 0.191 198 E C 2.054 178.544 176.600 -0.183 0.000 0.985 198 E CA 0.619 56.933 56.400 -0.144 0.000 0.801 198 E CB -0.205 29.415 29.700 -0.133 0.000 0.750 198 E HN 0.204 nan 8.360 nan 0.000 0.452 199 L N 1.303 122.368 121.223 -0.263 0.000 1.989 199 L HA -0.148 4.193 4.340 0.001 0.000 0.211 199 L C 2.287 179.038 176.870 -0.198 0.000 1.071 199 L CA 2.347 57.053 54.840 -0.222 0.000 0.749 199 L CB -0.968 40.916 42.059 -0.291 0.000 0.890 199 L HN 0.052 nan 8.230 nan 0.000 0.431 200 A N -0.580 122.007 122.820 -0.388 0.000 1.917 200 A HA -0.211 4.109 4.320 0.001 0.000 0.219 200 A C 2.300 179.681 177.584 -0.338 0.000 1.182 200 A CA 2.193 53.769 52.037 -0.769 0.000 0.633 200 A CB -0.979 17.408 19.000 -1.021 0.000 0.819 200 A HN 0.546 nan 8.150 nan 0.000 0.448 201 L N -0.749 120.348 121.223 -0.210 0.000 1.994 201 L HA -0.181 4.160 4.340 0.001 0.000 0.208 201 L C 2.760 179.582 176.870 -0.080 0.000 1.071 201 L CA 1.464 56.234 54.840 -0.117 0.000 0.745 201 L CB -0.637 41.366 42.059 -0.093 0.000 0.892 201 L HN 0.381 nan 8.230 nan 0.000 0.431 202 E N 0.270 120.421 120.200 -0.081 0.000 2.077 202 E HA -0.201 4.149 4.350 0.001 0.000 0.193 202 E C 2.346 178.948 176.600 0.004 0.000 0.989 202 E CA 1.176 57.553 56.400 -0.038 0.000 0.800 202 E CB -0.304 29.367 29.700 -0.047 0.000 0.746 202 E HN 0.493 nan 8.360 nan 0.000 0.452 203 L N 0.718 121.929 121.223 -0.020 0.000 2.046 203 L HA -0.163 4.178 4.340 0.001 0.000 0.208 203 L C 2.599 179.553 176.870 0.141 0.000 1.077 203 L CA 1.370 56.244 54.840 0.056 0.000 0.747 203 L CB -0.737 41.297 42.059 -0.041 0.000 0.896 203 L HN 0.118 nan 8.230 nan 0.000 0.432 204 T N -0.433 114.139 114.554 0.029 0.000 2.622 204 T HA -0.263 4.088 4.350 0.001 0.000 0.266 204 T C 1.916 176.639 174.700 0.038 0.000 1.047 204 T CA 1.591 63.712 62.100 0.035 0.000 1.159 204 T CB -0.192 68.674 68.868 -0.004 0.000 0.863 204 T HN 0.241 nan 8.240 nan 0.000 0.422 205 K N 1.211 121.623 120.400 0.019 0.000 2.089 205 K HA -0.158 4.163 4.320 0.001 0.000 0.210 205 K C 2.261 178.878 176.600 0.029 0.000 1.048 205 K CA 1.630 57.926 56.287 0.014 0.000 0.926 205 K CB -0.373 32.130 32.500 0.005 0.000 0.714 205 K HN 0.317 nan 8.250 nan 0.000 0.448 206 A N -0.092 122.774 122.820 0.076 0.000 2.209 206 A HA 0.103 4.424 4.320 0.001 0.000 0.212 206 A C 1.338 178.911 177.584 -0.019 0.000 1.158 206 A CA 1.235 53.326 52.037 0.090 0.000 0.742 206 A CB -0.412 18.738 19.000 0.251 0.000 0.790 206 A HN 0.658 nan 8.150 nan 0.000 0.472 207 G N -2.774 106.021 108.800 -0.008 0.000 2.131 207 G HA2 -0.246 3.715 3.960 0.001 0.000 0.223 207 G HA3 -0.246 3.715 3.960 0.001 0.000 0.223 207 G C -0.119 174.686 174.900 -0.160 0.000 0.990 207 G CA 0.053 45.096 45.100 -0.095 0.000 0.671 207 G HN 0.405 nan 8.290 nan 0.000 0.521 208 Y N 0.570 120.870 120.300 0.001 0.000 2.304 208 Y HA 0.493 5.044 4.550 0.001 0.000 0.327 208 Y C 0.963 176.869 175.900 0.008 0.000 1.209 208 Y CA -0.253 57.852 58.100 0.008 0.000 1.299 208 Y CB 0.862 39.331 38.460 0.015 0.000 1.249 208 Y HN 0.213 nan 8.280 nan 0.000 0.519 209 E N 3.763 124.060 120.200 0.162 0.000 2.194 209 E HA 0.343 4.694 4.350 0.001 0.000 0.284 209 E C -1.405 175.254 176.600 0.098 0.000 1.035 209 E CA -0.304 56.159 56.400 0.105 0.000 0.836 209 E CB 0.493 30.238 29.700 0.075 0.000 1.070 209 E HN 0.560 nan 8.360 nan 0.000 0.401 210 L N 4.056 125.315 121.223 0.059 0.000 2.331 210 L HA 0.540 4.881 4.340 0.001 0.000 0.275 210 L C 0.234 177.067 176.870 -0.061 0.000 1.022 210 L CA -0.896 53.917 54.840 -0.045 0.000 0.812 210 L CB 1.730 43.625 42.059 -0.274 0.000 1.257 210 L HN 0.425 nan 8.230 nan 0.000 0.435 211 R N 1.551 121.996 120.500 -0.091 0.000 2.310 211 R HA 0.404 4.744 4.340 0.001 0.000 0.324 211 R C -1.603 174.644 176.300 -0.089 0.000 0.955 211 R CA -0.485 55.602 56.100 -0.023 0.000 0.830 211 R CB 0.825 31.134 30.300 0.016 0.000 1.154 211 R HN 0.416 nan 8.270 nan 0.000 0.458 212 Y N 2.315 122.679 120.300 0.106 0.000 2.334 212 Y HA 0.198 4.748 4.550 0.001 0.000 0.328 212 Y C 0.396 176.343 175.900 0.079 0.000 1.130 212 Y CA -0.425 57.744 58.100 0.115 0.000 1.163 212 Y CB 1.408 39.915 38.460 0.079 0.000 1.207 212 Y HN 0.581 nan 8.280 nan 0.000 0.471 213 N N 1.104 119.933 118.700 0.215 0.000 2.501 213 N HA 0.305 5.046 4.740 0.001 0.000 0.245 213 N C 0.666 176.254 175.510 0.131 0.000 0.974 213 N CA 0.365 53.494 53.050 0.133 0.000 0.941 213 N CB 0.732 39.267 38.487 0.080 0.000 1.122 213 N HN 0.932 nan 8.380 nan 0.000 0.507 214 S N 3.653 119.415 115.700 0.104 0.000 2.383 214 S HA -0.169 4.302 4.470 0.001 0.000 0.227 214 S C 1.900 176.535 174.600 0.059 0.000 1.026 214 S CA 0.881 59.126 58.200 0.076 0.000 0.981 214 S CB -0.251 62.980 63.200 0.052 0.000 0.818 214 S HN 0.545 nan 8.310 nan 0.000 0.472 215 K N 1.205 121.636 120.400 0.051 0.000 2.032 215 K HA -0.095 4.225 4.320 0.001 0.000 0.209 215 K C 0.751 177.376 176.600 0.042 0.000 1.048 215 K CA 1.425 57.736 56.287 0.040 0.000 0.927 215 K CB -0.270 32.250 32.500 0.033 0.000 0.712 215 K HN 0.399 nan 8.250 nan 0.000 0.441 216 N N 1.077 119.807 118.700 0.050 0.000 2.280 216 N HA -0.070 4.670 4.740 0.001 0.000 0.192 216 N C -0.160 175.392 175.510 0.068 0.000 1.109 216 N CA 0.096 53.176 53.050 0.050 0.000 0.855 216 N CB -0.136 38.375 38.487 0.040 0.000 0.974 216 N HN 0.191 nan 8.380 nan 0.000 0.482 217 N N 1.005 119.757 118.700 0.086 0.000 2.727 217 N HA -0.166 4.574 4.740 0.001 0.000 0.249 217 N C -0.550 175.055 175.510 0.159 0.000 1.048 217 N CA 1.030 54.150 53.050 0.116 0.000 0.714 217 N CB -1.173 37.366 38.487 0.086 0.000 0.959 217 N HN 0.432 nan 8.380 nan 0.000 0.544 218 T N -2.944 111.706 114.554 0.160 0.000 2.844 218 T HA 0.814 5.164 4.350 0.001 0.000 0.274 218 T C -0.024 174.819 174.700 0.239 0.000 0.991 218 T CA -0.377 61.820 62.100 0.162 0.000 0.983 218 T CB 1.655 70.546 68.868 0.039 0.000 1.310 218 T HN 0.503 nan 8.240 nan 0.000 0.596 219 F N -1.505 118.418 119.950 -0.044 0.000 2.713 219 F HA 0.864 5.391 4.527 0.001 0.000 0.311 219 F C -1.821 173.879 175.800 -0.166 0.000 1.141 219 F CA -0.953 56.922 58.000 -0.209 0.000 0.939 219 F CB 1.435 40.153 39.000 -0.470 0.000 1.325 219 F HN 0.715 nan 8.300 nan 0.000 0.453 220 D N 0.924 121.193 120.400 -0.218 0.000 2.677 220 D HA 0.373 5.014 4.640 0.001 0.000 0.298 220 D C -1.006 175.291 176.300 -0.005 0.000 1.250 220 D CA -0.459 53.381 54.000 -0.266 0.000 0.888 220 D CB 2.297 42.973 40.800 -0.206 0.000 1.397 220 D HN 0.600 nan 8.370 nan 0.000 0.461 221 M N 1.469 121.061 119.600 -0.014 0.000 2.239 221 M HA 0.220 4.700 4.480 0.001 0.000 0.348 221 M C 1.244 177.563 176.300 0.032 0.000 1.239 221 M CA -0.021 55.301 55.300 0.037 0.000 1.114 221 M CB 0.487 33.103 32.600 0.027 0.000 1.641 221 M HN 0.578 nan 8.290 nan 0.000 0.453 222 A N 3.016 125.868 122.820 0.053 0.000 1.940 222 A HA -0.083 4.238 4.320 0.001 0.000 0.219 222 A C 1.434 179.045 177.584 0.045 0.000 1.176 222 A CA 2.104 54.169 52.037 0.047 0.000 0.631 222 A CB -1.518 17.517 19.000 0.058 0.000 0.814 222 A HN 0.954 nan 8.150 nan 0.000 0.446 223 H N 0.000 119.106 119.070 0.060 0.000 2.539 223 H HA 0.000 4.557 4.556 0.001 0.000 0.296 223 H CA 0.000 56.084 56.048 0.060 0.000 1.023 223 H CB 0.000 29.813 29.762 0.085 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496