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 2q45_1_A DATA FIRST_RESID 7 DATA SEQUENCE SQRWSLKAKT VLVTGGTKGI GHAIVEEFAG FGAVIHTCAR NEYELNECLS DATA SEQUENCE KWQKKGFQVT GSVCDASLRP EREKLMQTVS SMFGGKLDIL INNLGAXXXX DATA SEQUENCE XXLDYTAEDF SFHISTNLES AYHLSQLAHP LLKASGCGNI IFMSXXXXXX DATA SEQUENCE XXXXGSIYSA TKGALNQLAR NLACEWASDG IRANAVAPAV IAXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXGEP EEVSSLVAFL CMPAASYITG QTICVDGGLT DATA SEQUENCE VNGFSYQPQ 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.707 174.600 0.179 0.000 1.055 7 S CA 0.000 58.279 58.200 0.131 0.000 1.107 7 S CB 0.000 63.256 63.200 0.093 0.000 0.593 8 Q N 1.157 121.035 119.800 0.131 0.000 2.181 8 Q HA 0.065 4.407 4.340 0.002 0.000 0.205 8 Q C 2.100 178.169 176.000 0.115 0.000 0.980 8 Q CA 1.442 57.307 55.803 0.104 0.000 0.862 8 Q CB -0.469 28.308 28.738 0.064 0.000 0.905 8 Q HN 0.566 nan 8.270 nan 0.000 0.429 9 R N -1.173 119.434 120.500 0.180 0.000 2.115 9 R HA -0.120 4.222 4.340 0.002 0.000 0.230 9 R C 0.855 177.208 176.300 0.088 0.000 1.111 9 R CA 0.972 57.157 56.100 0.142 0.000 0.976 9 R CB -0.021 30.422 30.300 0.239 0.000 0.870 9 R HN 0.262 nan 8.270 nan 0.000 0.445 10 W N 0.461 121.781 121.300 0.034 0.000 3.015 10 W HA 0.282 4.944 4.660 0.003 0.000 0.429 10 W C 0.098 176.633 176.519 0.026 0.000 0.976 10 W CA -0.392 56.976 57.345 0.039 0.000 2.086 10 W CB 0.343 29.876 29.460 0.121 0.000 1.125 10 W HN -0.172 nan 8.180 nan 0.000 0.721 11 S N 0.940 116.739 115.700 0.165 0.000 2.462 11 S HA 0.492 4.963 4.470 0.002 0.000 0.294 11 S C 0.235 174.842 174.600 0.012 0.000 1.144 11 S CA -0.447 57.832 58.200 0.131 0.000 1.088 11 S CB 0.869 64.141 63.200 0.119 0.000 1.009 11 S HN 0.219 nan 8.310 nan 0.000 0.484 12 L N 2.844 124.082 121.223 0.025 0.000 2.808 12 L HA 0.370 4.711 4.340 0.002 0.000 0.246 12 L C 0.395 177.271 176.870 0.009 0.000 1.153 12 L CA -0.369 54.451 54.840 -0.033 0.000 0.956 12 L CB 0.096 42.126 42.059 -0.049 0.000 1.270 12 L HN 0.513 nan 8.230 nan 0.000 0.528 13 K N 2.195 122.627 120.400 0.054 0.000 2.453 13 K HA 0.166 4.487 4.320 0.002 0.000 0.280 13 K C 1.024 177.608 176.600 -0.026 0.000 1.045 13 K CA 1.056 57.366 56.287 0.037 0.000 1.059 13 K CB 0.266 32.799 32.500 0.055 0.000 0.901 13 K HN 0.242 nan 8.250 nan 0.000 0.475 14 A N 3.045 125.837 122.820 -0.048 0.000 2.899 14 A HA -0.177 4.144 4.320 0.002 0.000 0.257 14 A C -0.192 177.293 177.584 -0.165 0.000 1.335 14 A CA 1.163 53.145 52.037 -0.092 0.000 0.924 14 A CB -1.692 17.268 19.000 -0.066 0.000 1.105 14 A HN 0.599 nan 8.150 nan 0.000 0.765 15 K N 1.725 122.011 120.400 -0.190 0.000 2.258 15 K HA 0.390 4.711 4.320 0.002 0.000 0.284 15 K C 0.622 176.981 176.600 -0.401 0.000 1.051 15 K CA 0.604 56.727 56.287 -0.273 0.000 0.923 15 K CB 0.906 33.251 32.500 -0.259 0.000 1.046 15 K HN 0.712 nan 8.250 nan 0.000 0.474 16 T N -0.744 113.485 114.554 -0.543 0.000 2.794 16 T HA 0.382 4.734 4.350 0.002 0.000 0.296 16 T C 0.235 174.549 174.700 -0.643 0.000 0.949 16 T CA -0.783 60.777 62.100 -0.900 0.000 1.101 16 T CB 0.582 68.486 68.868 -1.606 0.000 0.905 16 T HN 0.125 nan 8.240 nan 0.000 0.516 17 V N 4.494 124.122 119.914 -0.477 0.000 2.588 17 V HA 0.521 4.643 4.120 0.002 0.000 0.304 17 V C -0.499 175.572 176.094 -0.038 0.000 1.042 17 V CA -1.081 61.022 62.300 -0.328 0.000 0.877 17 V CB 1.544 33.028 31.823 -0.565 0.000 0.996 17 V HN 0.934 nan 8.190 nan 0.000 0.425 18 L N 6.192 127.407 121.223 -0.014 0.000 2.280 18 L HA 0.795 5.136 4.340 0.002 0.000 0.287 18 L C -0.638 176.220 176.870 -0.020 0.000 1.023 18 L CA -0.120 54.758 54.840 0.063 0.000 0.819 18 L CB 1.508 43.611 42.059 0.074 0.000 1.212 18 L HN 0.525 nan 8.230 nan 0.000 0.420 19 V N 5.523 125.430 119.914 -0.011 0.000 2.444 19 V HA 0.627 4.748 4.120 0.002 0.000 0.294 19 V C -0.007 176.088 176.094 0.002 0.000 1.022 19 V CA 0.100 62.395 62.300 -0.009 0.000 0.850 19 V CB 2.031 33.856 31.823 0.004 0.000 0.992 19 V HN 1.000 nan 8.190 nan 0.000 0.426 20 T N 2.774 117.332 114.554 0.006 0.000 2.910 20 T HA 0.566 4.917 4.350 0.002 0.000 0.293 20 T C 0.963 175.685 174.700 0.037 0.000 1.015 20 T CA 0.263 62.373 62.100 0.015 0.000 1.094 20 T CB 1.186 70.060 68.868 0.010 0.000 0.968 20 T HN 2.344 nan 8.240 nan 0.000 0.521 21 G N 1.269 110.097 108.800 0.047 0.000 2.338 21 G HA2 -0.116 3.846 3.960 0.002 0.000 0.296 21 G HA3 -0.116 3.846 3.960 0.002 0.000 0.296 21 G C 0.757 175.725 174.900 0.113 0.000 1.040 21 G CA -0.067 45.075 45.100 0.071 0.000 1.004 21 G HN 1.461 nan 8.290 nan 0.000 0.509 22 G N -0.699 108.184 108.800 0.137 0.000 3.124 22 G HA2 0.312 4.273 3.960 0.002 0.000 0.212 22 G HA3 0.312 4.273 3.960 0.002 0.000 0.212 22 G C 1.376 176.506 174.900 0.384 0.000 1.181 22 G CA 1.494 46.730 45.100 0.228 0.000 0.803 22 G HN 1.286 nan 8.290 nan 0.000 0.529 23 T N -2.169 112.551 114.554 0.277 0.000 3.086 23 T HA 0.361 4.712 4.350 0.002 0.000 0.250 23 T C 0.562 175.411 174.700 0.249 0.000 1.074 23 T CA 0.012 62.271 62.100 0.265 0.000 0.988 23 T CB 0.205 69.141 68.868 0.113 0.000 0.988 23 T HN 0.354 nan 8.240 nan 0.000 0.530 24 K N -0.803 119.736 120.400 0.233 0.000 2.578 24 K HA 0.727 5.048 4.320 0.002 0.000 0.287 24 K C 0.622 177.309 176.600 0.145 0.000 1.010 24 K CA -0.428 55.937 56.287 0.130 0.000 0.889 24 K CB 0.274 32.814 32.500 0.067 0.000 1.514 24 K HN 0.251 nan 8.250 nan 0.000 0.424 25 G N 1.007 109.859 108.800 0.087 0.000 2.652 25 G HA2 -0.367 3.594 3.960 0.002 0.000 0.318 25 G HA3 -0.367 3.594 3.960 0.002 0.000 0.318 25 G C 1.001 175.974 174.900 0.122 0.000 1.295 25 G CA 0.874 46.027 45.100 0.088 0.000 0.999 25 G HN 0.741 nan 8.290 nan 0.000 0.548 26 I N 1.630 122.258 120.570 0.097 0.000 2.252 26 I HA -0.046 4.125 4.170 0.002 0.000 0.245 26 I C 3.159 179.345 176.117 0.114 0.000 1.102 26 I CA 1.680 63.035 61.300 0.090 0.000 1.385 26 I CB -0.957 37.077 38.000 0.057 0.000 1.064 26 I HN 0.607 nan 8.210 nan 0.000 0.414 27 G N 0.091 108.966 108.800 0.124 0.000 2.446 27 G HA2 -0.353 3.608 3.960 0.002 0.000 0.217 27 G HA3 -0.353 3.608 3.960 0.002 0.000 0.217 27 G C 1.518 176.536 174.900 0.197 0.000 1.168 27 G CA 1.408 46.589 45.100 0.136 0.000 0.771 27 G HN 0.455 nan 8.290 nan 0.000 0.551 28 H N 0.742 119.917 119.070 0.175 0.000 2.353 28 H HA 0.152 4.709 4.556 0.002 0.000 0.300 28 H C 2.699 178.164 175.328 0.228 0.000 1.090 28 H CA 1.697 57.915 56.048 0.284 0.000 1.327 28 H CB -0.072 29.836 29.762 0.243 0.000 1.383 28 H HN 0.317 nan 8.280 nan 0.000 0.508 29 A N 0.499 123.503 122.820 0.307 0.000 1.930 29 A HA -0.089 4.233 4.320 0.002 0.000 0.217 29 A C 2.439 180.058 177.584 0.058 0.000 1.175 29 A CA 1.449 53.600 52.037 0.190 0.000 0.627 29 A CB -0.631 18.452 19.000 0.137 0.000 0.815 29 A HN 0.529 nan 8.150 nan 0.000 0.443 30 I N -0.592 120.003 120.570 0.042 0.000 2.315 30 I HA -0.185 3.986 4.170 0.002 0.000 0.248 30 I C 2.306 178.413 176.117 -0.016 0.000 1.117 30 I CA 0.878 62.164 61.300 -0.024 0.000 1.404 30 I CB -0.239 37.792 38.000 0.052 0.000 1.071 30 I HN 0.145 nan 8.210 nan 0.000 0.419 31 V N 0.736 120.619 119.914 -0.051 0.000 2.295 31 V HA -0.246 3.875 4.120 0.002 0.000 0.246 31 V C 2.497 178.354 176.094 -0.395 0.000 1.049 31 V CA 1.744 63.890 62.300 -0.256 0.000 1.024 31 V CB -0.606 30.899 31.823 -0.529 0.000 0.648 31 V HN 0.406 nan 8.190 nan 0.000 0.447 32 E N -0.099 119.931 120.200 -0.283 0.000 2.038 32 E HA -0.277 4.074 4.350 0.002 0.000 0.195 32 E C 2.191 178.605 176.600 -0.309 0.000 1.000 32 E CA 1.611 57.835 56.400 -0.292 0.000 0.803 32 E CB -0.200 29.539 29.700 0.066 0.000 0.750 32 E HN 0.656 nan 8.360 nan 0.000 0.448 33 E N 0.341 120.440 120.200 -0.169 0.000 2.023 33 E HA -0.182 4.170 4.350 0.002 0.000 0.196 33 E C 1.875 178.430 176.600 -0.075 0.000 1.003 33 E CA 1.212 57.531 56.400 -0.135 0.000 0.809 33 E CB -0.332 29.239 29.700 -0.215 0.000 0.755 33 E HN 0.116 nan 8.360 nan 0.000 0.449 34 F N 0.265 120.166 119.950 -0.083 0.000 2.171 34 F HA -0.040 4.489 4.527 0.003 0.000 0.300 34 F C 2.303 178.004 175.800 -0.165 0.000 1.090 34 F CA 1.156 59.108 58.000 -0.081 0.000 1.293 34 F CB -0.905 37.999 39.000 -0.159 0.000 1.013 34 F HN 0.148 nan 8.300 nan 0.000 0.486 35 A N -0.129 122.539 122.820 -0.253 0.000 2.015 35 A HA 0.033 4.354 4.320 0.002 0.000 0.219 35 A C 2.549 179.810 177.584 -0.538 0.000 1.163 35 A CA 1.430 53.126 52.037 -0.567 0.000 0.646 35 A CB -1.473 16.771 19.000 -1.259 0.000 0.806 35 A HN 0.387 nan 8.150 nan 0.000 0.448 36 G N -1.538 107.001 108.800 -0.435 0.000 2.422 36 G HA2 -0.104 3.858 3.960 0.002 0.000 0.218 36 G HA3 -0.104 3.858 3.960 0.002 0.000 0.218 36 G C 0.996 175.784 174.900 -0.185 0.000 1.140 36 G CA 0.654 45.609 45.100 -0.242 0.000 0.775 36 G HN 0.461 nan 8.290 nan 0.000 0.545 37 F N 1.189 121.103 119.950 -0.060 0.000 2.731 37 F HA 0.324 4.854 4.527 0.005 0.000 0.304 37 F C 1.824 177.625 175.800 0.003 0.000 1.133 37 F CA 0.246 58.250 58.000 0.007 0.000 1.380 37 F CB 0.252 39.281 39.000 0.049 0.000 1.079 37 F HN 0.200 nan 8.300 nan 0.000 0.550 38 G N 1.230 110.085 108.800 0.093 0.000 2.295 38 G HA2 -0.110 3.851 3.960 0.002 0.000 0.287 38 G HA3 -0.110 3.851 3.960 0.002 0.000 0.287 38 G C 0.165 175.091 174.900 0.043 0.000 1.055 38 G CA 0.042 45.181 45.100 0.065 0.000 0.922 38 G HN 0.661 nan 8.290 nan 0.000 0.503 39 A N -0.960 121.870 122.820 0.017 0.000 2.282 39 A HA 0.840 5.161 4.320 0.002 0.000 0.319 39 A C 0.326 177.848 177.584 -0.104 0.000 1.121 39 A CA -0.292 51.712 52.037 -0.056 0.000 0.836 39 A CB 1.630 20.587 19.000 -0.072 0.000 1.146 39 A HN 1.167 nan 8.150 nan 0.000 0.494 40 V N 2.101 121.919 119.914 -0.160 0.000 2.348 40 V HA 0.341 4.463 4.120 0.002 0.000 0.270 40 V C -0.638 175.371 176.094 -0.142 0.000 1.037 40 V CA 0.134 62.359 62.300 -0.126 0.000 0.872 40 V CB 0.172 31.910 31.823 -0.142 0.000 1.002 40 V HN 0.600 nan 8.190 nan 0.000 0.464 41 I N 4.137 124.678 120.570 -0.049 0.000 2.530 41 I HA 0.510 4.681 4.170 0.002 0.000 0.297 41 I C -0.388 175.816 176.117 0.146 0.000 1.011 41 I CA -0.510 60.783 61.300 -0.012 0.000 1.107 41 I CB 1.856 39.753 38.000 -0.172 0.000 1.285 41 I HN 0.623 nan 8.210 nan 0.000 0.436 42 H N 2.696 121.843 119.070 0.127 0.000 2.529 42 H HA 0.732 5.290 4.556 0.003 0.000 0.348 42 H C -0.798 174.539 175.328 0.016 0.000 1.079 42 H CA -0.184 55.900 56.048 0.059 0.000 1.198 42 H CB 1.630 31.374 29.762 -0.030 0.000 1.521 42 H HN 0.647 nan 8.280 nan 0.000 0.514 43 T N 2.972 117.232 114.554 -0.490 0.000 2.789 43 T HA 0.669 5.020 4.350 0.002 0.000 0.285 43 T C -1.019 173.502 174.700 -0.298 0.000 1.051 43 T CA 0.043 61.995 62.100 -0.245 0.000 1.013 43 T CB 0.204 69.040 68.868 -0.053 0.000 1.292 43 T HN 0.897 nan 8.240 nan 0.000 0.536 44 C N 0.510 119.754 119.300 -0.093 0.000 3.291 44 C HA 1.050 5.511 4.460 0.002 0.000 0.316 44 C C -0.912 174.081 174.990 0.004 0.000 1.391 44 C CA -0.415 58.571 59.018 -0.053 0.000 1.394 44 C CB 0.604 28.331 27.740 -0.021 0.000 1.744 44 C HN 1.343 nan 8.230 nan 0.000 0.461 45 A N 0.928 123.749 122.820 0.001 0.000 2.590 45 A HA 0.714 5.035 4.320 0.002 0.000 0.296 45 A C 0.116 177.695 177.584 -0.008 0.000 1.050 45 A CA -0.655 51.389 52.037 0.011 0.000 0.697 45 A CB 0.706 19.719 19.000 0.021 0.000 1.277 45 A HN 0.932 nan 8.150 nan 0.000 0.411 46 R N 0.642 121.142 120.500 -0.000 0.000 2.090 46 R HA -0.022 4.319 4.340 0.002 0.000 0.228 46 R C 0.654 176.926 176.300 -0.047 0.000 1.110 46 R CA 1.025 57.118 56.100 -0.011 0.000 0.973 46 R CB 0.079 30.386 30.300 0.012 0.000 0.869 46 R HN 0.659 nan 8.270 nan 0.000 0.440 47 N N 2.082 120.757 118.700 -0.042 0.000 2.439 47 N HA -0.057 4.684 4.740 0.002 0.000 0.243 47 N C 0.451 175.848 175.510 -0.188 0.000 1.088 47 N CA 0.084 53.081 53.050 -0.089 0.000 0.940 47 N CB 0.912 39.407 38.487 0.013 0.000 1.180 47 N HN 0.312 nan 8.380 nan 0.000 0.505 48 E N 2.976 122.936 120.200 -0.400 0.000 2.333 48 E HA -0.205 4.146 4.350 0.002 0.000 0.198 48 E C 0.306 176.683 176.600 -0.373 0.000 1.007 48 E CA 1.206 57.362 56.400 -0.406 0.000 0.845 48 E CB -0.229 29.189 29.700 -0.469 0.000 0.766 48 E HN 0.606 nan 8.360 nan 0.000 0.507 49 Y N 1.610 121.912 120.300 0.003 0.000 2.269 49 Y HA 0.070 4.622 4.550 0.002 0.000 0.294 49 Y C 2.102 177.992 175.900 -0.017 0.000 1.120 49 Y CA 0.674 58.771 58.100 -0.006 0.000 1.159 49 Y CB -0.305 38.153 38.460 -0.004 0.000 1.024 49 Y HN 0.009 nan 8.280 nan 0.000 0.532 50 E N -0.015 120.240 120.200 0.092 0.000 2.150 50 E HA -0.170 4.182 4.350 0.002 0.000 0.193 50 E C 1.945 178.534 176.600 -0.018 0.000 0.985 50 E CA 0.971 57.391 56.400 0.033 0.000 0.814 50 E CB -0.251 29.468 29.700 0.032 0.000 0.752 50 E HN 0.257 nan 8.360 nan 0.000 0.466 51 L N 1.993 123.202 121.223 -0.022 0.000 1.948 51 L HA -0.193 4.148 4.340 0.002 0.000 0.212 51 L C 1.970 178.822 176.870 -0.031 0.000 1.074 51 L CA 1.837 56.664 54.840 -0.022 0.000 0.753 51 L CB -0.845 41.203 42.059 -0.019 0.000 0.888 51 L HN 0.057 nan 8.230 nan 0.000 0.432 52 N N -0.100 118.595 118.700 -0.008 0.000 2.192 52 N HA -0.294 4.448 4.740 0.002 0.000 0.188 52 N C 1.892 177.390 175.510 -0.020 0.000 1.013 52 N CA 1.796 54.851 53.050 0.010 0.000 0.863 52 N CB -0.091 38.418 38.487 0.037 0.000 0.990 52 N HN 0.629 nan 8.380 nan 0.000 0.430 53 E N -0.398 119.783 120.200 -0.031 0.000 2.051 53 E HA -0.127 4.225 4.350 0.002 0.000 0.192 53 E C 2.012 178.507 176.600 -0.176 0.000 0.991 53 E CA 1.303 57.664 56.400 -0.065 0.000 0.799 53 E CB -0.014 29.666 29.700 -0.035 0.000 0.748 53 E HN 0.402 nan 8.360 nan 0.000 0.449 54 C N 0.302 119.427 119.300 -0.291 0.000 2.457 54 C HA 0.022 4.483 4.460 0.002 0.000 0.278 54 C C 2.571 177.053 174.990 -0.846 0.000 1.309 54 C CA 0.121 58.714 59.018 -0.709 0.000 1.735 54 C CB -0.848 26.347 27.740 -0.908 0.000 1.992 54 C HN 0.471 nan 8.230 nan 0.000 0.493 55 L N 0.695 121.743 121.223 -0.292 0.000 2.042 55 L HA -0.166 4.175 4.340 0.002 0.000 0.210 55 L C 2.794 179.727 176.870 0.105 0.000 1.076 55 L CA 1.817 56.746 54.840 0.149 0.000 0.749 55 L CB -0.789 41.376 42.059 0.177 0.000 0.893 55 L HN 0.412 nan 8.230 nan 0.000 0.432 56 S N 0.260 115.956 115.700 -0.007 0.000 2.351 56 S HA -0.233 4.238 4.470 0.002 0.000 0.220 56 S C 2.008 176.604 174.600 -0.007 0.000 1.035 56 S CA 1.547 59.751 58.200 0.006 0.000 1.031 56 S CB -0.089 63.102 63.200 -0.016 0.000 0.928 56 S HN 0.320 nan 8.310 nan 0.000 0.433 57 K N -0.403 119.943 120.400 -0.090 0.000 2.160 57 K HA -0.131 4.190 4.320 0.002 0.000 0.206 57 K C 1.965 178.563 176.600 -0.003 0.000 1.047 57 K CA 1.486 57.720 56.287 -0.087 0.000 0.930 57 K CB -0.251 32.157 32.500 -0.153 0.000 0.720 57 K HN 0.517 nan 8.250 nan 0.000 0.450 58 W N 1.838 123.154 121.300 0.027 0.000 2.379 58 W HA -0.152 4.508 4.660 0.001 0.000 0.307 58 W C 2.350 178.827 176.519 -0.070 0.000 1.200 58 W CA 1.296 58.661 57.345 0.033 0.000 1.297 58 W CB -0.907 28.669 29.460 0.194 0.000 1.140 58 W HN 0.303 nan 8.180 nan 0.000 0.507 59 Q N 0.549 120.487 119.800 0.230 0.000 2.226 59 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 59 Q C 1.660 177.671 176.000 0.018 0.000 0.975 59 Q CA 1.636 57.510 55.803 0.119 0.000 0.866 59 Q CB -0.477 28.327 28.738 0.111 0.000 0.915 59 Q HN -0.135 nan 8.270 nan 0.000 0.440 60 K N 0.516 120.909 120.400 -0.011 0.000 2.525 60 K HA 0.083 4.404 4.320 0.002 0.000 0.192 60 K C 0.546 177.070 176.600 -0.127 0.000 1.029 60 K CA 0.539 56.796 56.287 -0.050 0.000 1.029 60 K CB 0.381 32.859 32.500 -0.037 0.000 0.814 60 K HN 0.236 nan 8.250 nan 0.000 0.503 61 K N -1.730 118.518 120.400 -0.253 0.000 2.402 61 K HA 0.190 4.511 4.320 0.002 0.000 0.204 61 K C 0.340 176.658 176.600 -0.469 0.000 1.056 61 K CA 0.461 56.448 56.287 -0.499 0.000 1.069 61 K CB 1.197 33.072 32.500 -1.041 0.000 0.888 61 K HN 0.181 nan 8.250 nan 0.000 0.546 62 G N 1.696 110.380 108.800 -0.193 0.000 2.143 62 G HA2 -0.273 3.688 3.960 0.002 0.000 0.249 62 G HA3 -0.273 3.688 3.960 0.002 0.000 0.249 62 G C 0.003 175.016 174.900 0.188 0.000 0.981 62 G CA -0.249 44.849 45.100 -0.003 0.000 0.665 62 G HN 0.280 nan 8.290 nan 0.000 0.528 63 F N 0.560 120.544 119.950 0.057 0.000 2.427 63 F HA 0.380 4.908 4.527 0.001 0.000 0.352 63 F C 1.149 176.955 175.800 0.010 0.000 1.100 63 F CA -0.632 57.370 58.000 0.004 0.000 1.191 63 F CB 1.082 40.050 39.000 -0.055 0.000 1.128 63 F HN 0.086 nan 8.300 nan 0.000 0.533 64 Q N 4.326 124.226 119.800 0.166 0.000 2.571 64 Q HA 0.375 4.717 4.340 0.002 0.000 0.222 64 Q C -1.653 174.377 176.000 0.050 0.000 1.167 64 Q CA -0.332 55.532 55.803 0.101 0.000 0.966 64 Q CB 0.634 29.415 28.738 0.072 0.000 1.274 64 Q HN 0.515 nan 8.270 nan 0.000 0.552 65 V N 2.679 122.635 119.914 0.071 0.000 2.656 65 V HA 0.541 4.663 4.120 0.002 0.000 0.307 65 V C 0.080 176.248 176.094 0.122 0.000 1.051 65 V CA -0.707 61.604 62.300 0.017 0.000 0.893 65 V CB 1.908 33.611 31.823 -0.201 0.000 0.999 65 V HN 0.782 nan 8.190 nan 0.000 0.426 66 T N 0.837 115.464 114.554 0.121 0.000 2.940 66 T HA 0.965 5.317 4.350 0.002 0.000 0.288 66 T C -0.038 174.653 174.700 -0.014 0.000 1.045 66 T CA -0.368 61.822 62.100 0.149 0.000 1.018 66 T CB 2.247 71.261 68.868 0.244 0.000 1.151 66 T HN 1.175 nan 8.240 nan 0.000 0.529 67 G N -0.168 108.608 108.800 -0.040 0.000 2.687 67 G HA2 0.681 4.642 3.960 0.002 0.000 0.291 67 G HA3 0.681 4.642 3.960 0.002 0.000 0.291 67 G C -1.251 173.613 174.900 -0.060 0.000 1.420 67 G CA -0.588 44.337 45.100 -0.292 0.000 0.796 67 G HN 1.431 nan 8.290 nan 0.000 0.485 68 S N -1.672 113.978 115.700 -0.083 0.000 2.550 68 S HA 0.565 5.037 4.470 0.002 0.000 0.270 68 S C -1.109 173.489 174.600 -0.003 0.000 1.145 68 S CA -0.712 57.509 58.200 0.034 0.000 0.852 68 S CB 1.690 64.979 63.200 0.148 0.000 1.119 68 S HN 0.957 nan 8.310 nan 0.000 0.465 69 V N 1.588 121.497 119.914 -0.009 0.000 2.352 69 V HA 0.360 4.481 4.120 0.002 0.000 0.253 69 V C 0.228 176.318 176.094 -0.007 0.000 1.083 69 V CA -0.366 61.918 62.300 -0.026 0.000 0.993 69 V CB -0.469 31.321 31.823 -0.055 0.000 1.111 69 V HN 1.025 nan 8.190 nan 0.000 0.490 70 C N 4.614 123.915 119.300 0.002 0.000 2.507 70 C HA 0.596 5.058 4.460 0.002 0.000 0.319 70 C C -0.171 174.828 174.990 0.015 0.000 1.208 70 C CA -0.670 58.355 59.018 0.013 0.000 1.619 70 C CB 1.578 29.332 27.740 0.023 0.000 2.230 70 C HN 0.851 nan 8.230 nan 0.000 0.492 71 D N 3.393 123.805 120.400 0.021 0.000 2.505 71 D HA 0.359 5.000 4.640 0.002 0.000 0.242 71 D C 1.025 177.344 176.300 0.032 0.000 1.136 71 D CA 0.081 54.097 54.000 0.026 0.000 0.954 71 D CB 1.004 41.822 40.800 0.029 0.000 1.002 71 D HN 0.760 nan 8.370 nan 0.000 0.512 72 A N 2.358 125.196 122.820 0.030 0.000 2.255 72 A HA -0.174 4.147 4.320 0.002 0.000 0.218 72 A C 1.927 179.534 177.584 0.038 0.000 1.175 72 A CA 1.680 53.737 52.037 0.034 0.000 0.682 72 A CB -0.426 18.591 19.000 0.027 0.000 0.784 72 A HN 0.506 nan 8.150 nan 0.000 0.482 73 S N -1.447 114.272 115.700 0.032 0.000 2.548 73 S HA 0.376 4.847 4.470 0.002 0.000 0.215 73 S C 0.315 174.940 174.600 0.041 0.000 0.976 73 S CA -0.313 57.899 58.200 0.021 0.000 0.908 73 S CB -0.287 62.923 63.200 0.016 0.000 0.781 73 S HN 0.347 nan 8.310 nan 0.000 0.519 74 L N 2.004 123.258 121.223 0.053 0.000 2.307 74 L HA 0.520 4.861 4.340 0.002 0.000 0.284 74 L C 1.589 178.506 176.870 0.079 0.000 1.023 74 L CA -0.891 53.984 54.840 0.058 0.000 0.810 74 L CB 1.498 43.587 42.059 0.050 0.000 1.231 74 L HN 0.078 nan 8.230 nan 0.000 0.423 75 R N 4.146 124.694 120.500 0.079 0.000 2.115 75 R HA -0.131 4.211 4.340 0.002 0.000 0.239 75 R C -0.751 175.627 176.300 0.130 0.000 1.133 75 R CA 2.022 58.195 56.100 0.121 0.000 0.935 75 R CB -0.936 29.392 30.300 0.046 0.000 0.853 75 R HN 0.514 nan 8.270 nan 0.000 0.433 76 P HA -0.147 nan 4.420 nan 0.000 0.219 76 P C 0.507 177.836 177.300 0.048 0.000 1.146 76 P CA 1.334 64.470 63.100 0.060 0.000 0.808 76 P CB -0.079 31.646 31.700 0.041 0.000 0.779 77 E N 0.335 120.565 120.200 0.049 0.000 2.072 77 E HA -0.096 4.256 4.350 0.002 0.000 0.190 77 E C 2.264 178.882 176.600 0.031 0.000 0.982 77 E CA 0.845 57.267 56.400 0.035 0.000 0.803 77 E CB -0.460 29.262 29.700 0.036 0.000 0.755 77 E HN 0.368 nan 8.360 nan 0.000 0.453 78 R N 0.764 121.293 120.500 0.050 0.000 2.115 78 R HA -0.082 4.259 4.340 0.002 0.000 0.230 78 R C 2.207 178.488 176.300 -0.032 0.000 1.111 78 R CA 1.051 57.161 56.100 0.017 0.000 0.976 78 R CB -0.115 30.218 30.300 0.056 0.000 0.870 78 R HN 0.297 nan 8.270 nan 0.000 0.445 79 E N 0.660 120.862 120.200 0.003 0.000 2.107 79 E HA -0.173 4.178 4.350 0.002 0.000 0.191 79 E C 1.916 178.497 176.600 -0.031 0.000 0.982 79 E CA 0.806 57.194 56.400 -0.020 0.000 0.809 79 E CB 0.010 29.729 29.700 0.032 0.000 0.756 79 E HN 0.238 nan 8.360 nan 0.000 0.459 80 K N 1.173 121.565 120.400 -0.014 0.000 2.062 80 K HA -0.149 4.173 4.320 0.002 0.000 0.205 80 K C 2.283 178.859 176.600 -0.040 0.000 1.051 80 K CA 0.633 56.906 56.287 -0.024 0.000 0.941 80 K CB -0.042 32.453 32.500 -0.008 0.000 0.719 80 K HN 0.035 nan 8.250 nan 0.000 0.440 81 L N 1.203 122.410 121.223 -0.026 0.000 2.012 81 L HA -0.146 4.195 4.340 0.002 0.000 0.210 81 L C 2.352 179.177 176.870 -0.076 0.000 1.073 81 L CA 1.765 56.593 54.840 -0.020 0.000 0.748 81 L CB -0.510 41.556 42.059 0.011 0.000 0.891 81 L HN 0.279 nan 8.230 nan 0.000 0.431 82 M N -0.820 118.730 119.600 -0.084 0.000 2.296 82 M HA -0.176 4.306 4.480 0.002 0.000 0.265 82 M C 2.249 178.467 176.300 -0.136 0.000 1.064 82 M CA 1.610 56.842 55.300 -0.113 0.000 1.109 82 M CB -0.459 32.073 32.600 -0.114 0.000 1.396 82 M HN 0.518 nan 8.290 nan 0.000 0.430 83 Q N -1.415 118.315 119.800 -0.117 0.000 2.123 83 Q HA -0.136 4.206 4.340 0.002 0.000 0.199 83 Q C 1.424 177.324 176.000 -0.166 0.000 0.966 83 Q CA 1.836 57.568 55.803 -0.118 0.000 0.845 83 Q CB 0.011 28.700 28.738 -0.083 0.000 0.907 83 Q HN 0.463 nan 8.270 nan 0.000 0.439 84 T N -0.060 114.377 114.554 -0.194 0.000 2.867 84 T HA -0.063 4.288 4.350 0.002 0.000 0.268 84 T C 1.732 176.140 174.700 -0.486 0.000 1.057 84 T CA 1.070 63.001 62.100 -0.281 0.000 1.136 84 T CB 0.040 68.763 68.868 -0.241 0.000 0.874 84 T HN 0.086 nan 8.240 nan 0.000 0.466 85 V N 0.829 120.452 119.914 -0.485 0.000 2.346 85 V HA -0.105 4.017 4.120 0.002 0.000 0.244 85 V C 2.663 178.442 176.094 -0.525 0.000 1.037 85 V CA 1.700 63.597 62.300 -0.672 0.000 1.029 85 V CB -0.621 30.971 31.823 -0.385 0.000 0.663 85 V HN 0.455 nan 8.190 nan 0.000 0.454 86 S N 0.782 116.320 115.700 -0.270 0.000 2.353 86 S HA -0.223 4.249 4.470 0.002 0.000 0.222 86 S C 2.361 176.872 174.600 -0.149 0.000 1.035 86 S CA 2.309 60.417 58.200 -0.152 0.000 1.025 86 S CB -0.467 62.665 63.200 -0.113 0.000 0.902 86 S HN 0.797 nan 8.310 nan 0.000 0.440 87 S N 1.962 117.557 115.700 -0.175 0.000 2.400 87 S HA -0.181 4.291 4.470 0.002 0.000 0.232 87 S C 2.022 176.532 174.600 -0.149 0.000 1.025 87 S CA 1.593 59.710 58.200 -0.138 0.000 0.993 87 S CB -0.779 62.342 63.200 -0.131 0.000 0.808 87 S HN 0.832 nan 8.310 nan 0.000 0.478 88 M N -1.905 117.533 119.600 -0.269 0.000 2.476 88 M HA 0.392 4.873 4.480 0.002 0.000 0.262 88 M C 0.635 176.904 176.300 -0.051 0.000 1.111 88 M CA 0.884 56.034 55.300 -0.250 0.000 1.127 88 M CB -0.203 32.125 32.600 -0.452 0.000 1.376 88 M HN 0.153 nan 8.290 nan 0.000 0.465 89 F N 1.613 121.498 119.950 -0.108 0.000 2.678 89 F HA 0.523 5.051 4.527 0.002 0.000 0.305 89 F C 1.489 177.237 175.800 -0.088 0.000 1.090 89 F CA -0.533 57.408 58.000 -0.097 0.000 1.272 89 F CB -0.263 38.670 39.000 -0.112 0.000 1.060 89 F HN 0.414 nan 8.300 nan 0.000 0.576 90 G N 0.439 109.285 108.800 0.077 0.000 2.225 90 G HA2 -0.003 3.958 3.960 0.002 0.000 0.264 90 G HA3 -0.003 3.958 3.960 0.002 0.000 0.264 90 G C 1.275 176.175 174.900 -0.000 0.000 1.060 90 G CA 0.296 45.407 45.100 0.019 0.000 0.833 90 G HN 1.147 nan 8.290 nan 0.000 0.498 91 G N -1.499 107.296 108.800 -0.008 0.000 2.168 91 G HA2 -0.277 3.685 3.960 0.002 0.000 0.263 91 G HA3 -0.277 3.685 3.960 0.002 0.000 0.263 91 G C 0.261 175.140 174.900 -0.036 0.000 0.977 91 G CA 1.325 46.405 45.100 -0.033 0.000 0.659 91 G HN 1.179 nan 8.290 nan 0.000 0.533 92 K N -0.679 119.718 120.400 -0.005 0.000 2.378 92 K HA 0.719 5.041 4.320 0.002 0.000 0.252 92 K C -1.225 175.362 176.600 -0.020 0.000 0.931 92 K CA -1.008 55.253 56.287 -0.043 0.000 0.794 92 K CB 2.544 35.003 32.500 -0.069 0.000 1.181 92 K HN 0.169 nan 8.250 nan 0.000 0.425 93 L N 2.681 123.862 121.223 -0.070 0.000 2.406 93 L HA 0.323 4.664 4.340 0.002 0.000 0.272 93 L C 0.063 176.834 176.870 -0.164 0.000 0.980 93 L CA -0.016 54.773 54.840 -0.086 0.000 0.831 93 L CB 1.518 43.571 42.059 -0.010 0.000 1.253 93 L HN 0.622 nan 8.230 nan 0.000 0.406 94 D N 4.313 124.572 120.400 -0.235 0.000 2.149 94 D HA 0.118 4.760 4.640 0.002 0.000 0.206 94 D C 0.318 176.481 176.300 -0.228 0.000 0.967 94 D CA 1.355 55.217 54.000 -0.231 0.000 0.848 94 D CB 0.564 41.203 40.800 -0.269 0.000 0.998 94 D HN 0.261 nan 8.370 nan 0.000 0.474 95 I N 1.014 121.420 120.570 -0.274 0.000 2.569 95 I HA 0.340 4.512 4.170 0.002 0.000 0.296 95 I C -0.484 175.505 176.117 -0.214 0.000 1.028 95 I CA -0.965 60.169 61.300 -0.275 0.000 1.082 95 I CB 2.101 39.828 38.000 -0.454 0.000 1.264 95 I HN -0.160 nan 8.210 nan 0.000 0.429 96 L N 6.924 128.040 121.223 -0.178 0.000 2.406 96 L HA 0.538 4.880 4.340 0.002 0.000 0.270 96 L C -1.202 175.566 176.870 -0.170 0.000 0.982 96 L CA -0.136 54.611 54.840 -0.154 0.000 0.843 96 L CB 1.197 43.168 42.059 -0.146 0.000 1.225 96 L HN 0.266 nan 8.230 nan 0.000 0.412 97 I N 4.710 125.204 120.570 -0.126 0.000 2.347 97 I HA 0.279 4.451 4.170 0.002 0.000 0.283 97 I C 0.068 176.117 176.117 -0.112 0.000 1.058 97 I CA -0.229 61.015 61.300 -0.093 0.000 1.202 97 I CB 0.587 38.594 38.000 0.012 0.000 1.386 97 I HN 0.581 nan 8.210 nan 0.000 0.475 98 N N 5.005 123.576 118.700 -0.215 0.000 2.549 98 N HA -0.023 4.719 4.740 0.002 0.000 0.267 98 N C 0.082 175.563 175.510 -0.049 0.000 1.182 98 N CA 0.110 53.060 53.050 -0.167 0.000 1.019 98 N CB 0.192 38.482 38.487 -0.328 0.000 1.380 98 N HN 0.456 nan 8.380 nan 0.000 0.505 99 N N 3.312 122.003 118.700 -0.015 0.000 2.500 99 N HA 0.106 4.848 4.740 0.002 0.000 0.236 99 N C -0.518 175.002 175.510 0.015 0.000 1.022 99 N CA -0.454 52.603 53.050 0.012 0.000 0.935 99 N CB 0.431 38.934 38.487 0.026 0.000 1.147 99 N HN 0.187 nan 8.380 nan 0.000 0.512 100 L N 1.910 123.140 121.223 0.011 0.000 2.417 100 L HA 0.458 4.799 4.340 0.002 0.000 0.268 100 L C 1.462 178.325 176.870 -0.012 0.000 1.158 100 L CA -0.243 54.596 54.840 -0.002 0.000 0.819 100 L CB 0.419 42.468 42.059 -0.016 0.000 1.112 100 L HN 0.590 nan 8.230 nan 0.000 0.458 101 G N 0.767 109.567 108.800 -0.001 0.000 2.502 101 G HA2 0.547 4.508 3.960 0.002 0.000 0.305 101 G HA3 0.547 4.508 3.960 0.002 0.000 0.305 101 G C -0.078 174.841 174.900 0.032 0.000 1.190 101 G CA -0.056 45.057 45.100 0.021 0.000 0.933 101 G HN 0.839 nan 8.290 nan 0.000 0.503 110 D N 0.236 120.584 120.400 -0.087 0.000 2.756 110 D HA 0.297 4.939 4.640 0.002 0.000 0.226 110 D C -0.793 175.478 176.300 -0.048 0.000 1.186 110 D CA -0.255 53.724 54.000 -0.036 0.000 0.845 110 D CB 1.739 42.557 40.800 0.030 0.000 1.610 110 D HN 0.023 nan 8.370 nan 0.000 0.465 111 Y N 0.962 121.255 120.300 -0.012 0.000 2.702 111 Y HA 0.071 4.623 4.550 0.002 0.000 0.336 111 Y C 1.805 177.715 175.900 0.016 0.000 1.235 111 Y CA 0.226 58.325 58.100 -0.002 0.000 1.492 111 Y CB 0.371 38.831 38.460 -0.001 0.000 1.308 111 Y HN 0.182 nan 8.280 nan 0.000 0.589 112 T N -1.423 113.229 114.554 0.162 0.000 2.888 112 T HA 0.613 4.965 4.350 0.002 0.000 0.283 112 T C 1.265 176.059 174.700 0.156 0.000 1.013 112 T CA -0.338 61.827 62.100 0.108 0.000 0.938 112 T CB 0.958 69.868 68.868 0.069 0.000 1.298 112 T HN 0.642 nan 8.240 nan 0.000 0.580 113 A N 0.141 123.024 122.820 0.104 0.000 1.872 113 A HA 0.058 4.379 4.320 0.002 0.000 0.214 113 A C 2.225 179.952 177.584 0.239 0.000 1.187 113 A CA 1.423 53.538 52.037 0.130 0.000 0.614 113 A CB -1.226 17.807 19.000 0.055 0.000 0.826 113 A HN 0.880 nan 8.150 nan 0.000 0.442 114 E N 0.646 120.952 120.200 0.178 0.000 2.085 114 E HA -0.170 4.182 4.350 0.002 0.000 0.194 114 E C 1.524 178.298 176.600 0.290 0.000 0.994 114 E CA 1.566 58.082 56.400 0.194 0.000 0.801 114 E CB -0.225 29.543 29.700 0.112 0.000 0.743 114 E HN 0.555 nan 8.360 nan 0.000 0.453 115 D N -0.579 119.990 120.400 0.281 0.000 2.144 115 D HA -0.129 4.512 4.640 0.002 0.000 0.200 115 D C 1.657 178.198 176.300 0.402 0.000 0.978 115 D CA 0.564 54.790 54.000 0.377 0.000 0.833 115 D CB -0.326 40.632 40.800 0.263 0.000 0.961 115 D HN 0.153 nan 8.370 nan 0.000 0.470 116 F N 1.991 122.043 119.950 0.170 0.000 2.102 116 F HA -0.247 4.282 4.527 0.002 0.000 0.298 116 F C 2.425 178.308 175.800 0.139 0.000 1.105 116 F CA 2.157 60.213 58.000 0.094 0.000 1.239 116 F CB -0.332 38.703 39.000 0.057 0.000 0.991 116 F HN -0.026 nan 8.300 nan 0.000 0.474 117 S N -0.192 115.686 115.700 0.296 0.000 2.406 117 S HA -0.214 4.258 4.470 0.002 0.000 0.228 117 S C 2.026 176.701 174.600 0.126 0.000 1.020 117 S CA 0.863 59.150 58.200 0.145 0.000 0.965 117 S CB -1.570 61.781 63.200 0.252 0.000 0.798 117 S HN 0.543 nan 8.310 nan 0.000 0.488 118 F N 2.403 122.430 119.950 0.129 0.000 2.146 118 F HA -0.005 4.523 4.527 0.002 0.000 0.298 118 F C 2.219 178.081 175.800 0.104 0.000 1.096 118 F CA 1.695 59.771 58.000 0.127 0.000 1.275 118 F CB -0.302 38.811 39.000 0.187 0.000 1.008 118 F HN 0.185 nan 8.300 nan 0.000 0.480 119 H N 0.111 119.129 119.070 -0.087 0.000 2.363 119 H HA 0.023 4.580 4.556 0.002 0.000 0.301 119 H C 2.333 177.515 175.328 -0.243 0.000 1.074 119 H CA 2.021 57.956 56.048 -0.188 0.000 1.354 119 H CB -0.380 29.387 29.762 0.009 0.000 1.397 119 H HN 0.282 nan 8.280 nan 0.000 0.516 120 I N 0.071 120.549 120.570 -0.152 0.000 2.252 120 I HA -0.248 3.924 4.170 0.002 0.000 0.245 120 I C 2.372 178.382 176.117 -0.177 0.000 1.102 120 I CA 1.504 62.675 61.300 -0.215 0.000 1.385 120 I CB -0.230 37.540 38.000 -0.383 0.000 1.064 120 I HN 0.327 nan 8.210 nan 0.000 0.414 121 S N -0.852 114.742 115.700 -0.176 0.000 2.377 121 S HA -0.187 4.284 4.470 0.002 0.000 0.223 121 S C 2.107 176.599 174.600 -0.181 0.000 1.030 121 S CA 1.545 59.656 58.200 -0.148 0.000 0.970 121 S CB -0.773 62.364 63.200 -0.105 0.000 0.830 121 S HN 0.396 nan 8.310 nan 0.000 0.473 122 T N 2.156 116.525 114.554 -0.309 0.000 2.720 122 T HA -0.145 4.207 4.350 0.002 0.000 0.268 122 T C 1.703 176.284 174.700 -0.199 0.000 1.037 122 T CA 2.021 63.910 62.100 -0.351 0.000 1.144 122 T CB -0.999 67.439 68.868 -0.717 0.000 0.864 122 T HN 0.670 nan 8.240 nan 0.000 0.444 123 N N 0.400 118.995 118.700 -0.176 0.000 2.084 123 N HA -0.040 4.701 4.740 0.002 0.000 0.190 123 N C 1.917 177.412 175.510 -0.025 0.000 1.030 123 N CA 1.006 54.005 53.050 -0.086 0.000 0.849 123 N CB -0.144 38.295 38.487 -0.080 0.000 1.012 123 N HN 0.232 nan 8.380 nan 0.000 0.423 124 L N 1.725 122.921 121.223 -0.045 0.000 2.046 124 L HA -0.139 4.203 4.340 0.002 0.000 0.208 124 L C 2.485 179.389 176.870 0.057 0.000 1.077 124 L CA 1.552 56.389 54.840 -0.005 0.000 0.747 124 L CB -1.081 40.940 42.059 -0.064 0.000 0.896 124 L HN 0.332 nan 8.230 nan 0.000 0.432 125 E N 0.098 120.304 120.200 0.010 0.000 2.017 125 E HA -0.231 4.121 4.350 0.002 0.000 0.193 125 E C 2.234 178.929 176.600 0.159 0.000 0.997 125 E CA 2.011 58.447 56.400 0.060 0.000 0.804 125 E CB 0.143 29.834 29.700 -0.016 0.000 0.757 125 E HN 0.530 nan 8.360 nan 0.000 0.448 126 S N 0.907 116.664 115.700 0.096 0.000 2.365 126 S HA -0.228 4.244 4.470 0.002 0.000 0.225 126 S C 2.241 176.943 174.600 0.170 0.000 1.039 126 S CA 1.439 59.713 58.200 0.125 0.000 1.033 126 S CB -0.674 62.559 63.200 0.054 0.000 0.887 126 S HN 0.431 nan 8.310 nan 0.000 0.447 127 A N 0.720 123.650 122.820 0.183 0.000 1.898 127 A HA -0.005 4.317 4.320 0.002 0.000 0.216 127 A C 2.111 179.899 177.584 0.341 0.000 1.181 127 A CA 1.502 53.694 52.037 0.258 0.000 0.620 127 A CB -1.245 17.968 19.000 0.356 0.000 0.819 127 A HN 0.671 nan 8.150 nan 0.000 0.442 128 Y N -0.570 119.854 120.300 0.206 0.000 2.242 128 Y HA -0.233 4.318 4.550 0.002 0.000 0.291 128 Y C 2.371 178.414 175.900 0.239 0.000 1.137 128 Y CA 2.240 60.460 58.100 0.199 0.000 1.181 128 Y CB -0.433 38.089 38.460 0.102 0.000 0.989 128 Y HN 0.593 nan 8.280 nan 0.000 0.527 129 H N -1.092 118.103 119.070 0.208 0.000 2.363 129 H HA -0.127 4.431 4.556 0.002 0.000 0.301 129 H C 2.086 177.438 175.328 0.039 0.000 1.074 129 H CA 1.172 57.285 56.048 0.108 0.000 1.354 129 H CB 0.016 29.855 29.762 0.128 0.000 1.397 129 H HN 0.417 nan 8.280 nan 0.000 0.516 130 L N 0.727 121.959 121.223 0.015 0.000 2.083 130 L HA -0.148 4.193 4.340 0.002 0.000 0.209 130 L C 2.456 179.283 176.870 -0.070 0.000 1.083 130 L CA 1.346 56.134 54.840 -0.087 0.000 0.752 130 L CB -0.465 41.577 42.059 -0.029 0.000 0.899 130 L HN 0.135 nan 8.230 nan 0.000 0.433 131 S N -1.028 114.679 115.700 0.010 0.000 2.382 131 S HA -0.215 4.256 4.470 0.002 0.000 0.228 131 S C 1.841 176.469 174.600 0.047 0.000 1.027 131 S CA 1.297 59.546 58.200 0.082 0.000 0.991 131 S CB -0.238 63.115 63.200 0.255 0.000 0.823 131 S HN 0.570 nan 8.310 nan 0.000 0.469 132 Q N 0.278 120.066 119.800 -0.019 0.000 2.187 132 Q HA 0.139 4.480 4.340 0.002 0.000 0.199 132 Q C 1.937 177.869 176.000 -0.113 0.000 0.957 132 Q CA 0.700 56.461 55.803 -0.071 0.000 0.857 132 Q CB -0.204 28.504 28.738 -0.049 0.000 0.929 132 Q HN 0.460 nan 8.270 nan 0.000 0.453 133 L N -0.289 120.831 121.223 -0.171 0.000 2.376 133 L HA -0.040 4.301 4.340 0.002 0.000 0.219 133 L C 2.009 178.800 176.870 -0.133 0.000 1.133 133 L CA 0.557 55.288 54.840 -0.183 0.000 0.816 133 L CB -0.094 41.796 42.059 -0.281 0.000 0.933 133 L HN 0.161 nan 8.230 nan 0.000 0.449 134 A N -1.746 121.002 122.820 -0.119 0.000 2.140 134 A HA -0.092 4.230 4.320 0.002 0.000 0.209 134 A C 1.862 179.360 177.584 -0.145 0.000 1.181 134 A CA 0.260 52.230 52.037 -0.113 0.000 0.824 134 A CB -0.403 18.540 19.000 -0.095 0.000 0.879 134 A HN 0.395 nan 8.150 nan 0.000 0.480 135 H N 2.069 120.952 119.070 -0.311 0.000 2.260 135 H HA -0.165 4.392 4.556 0.002 0.000 0.288 135 H C -0.593 174.533 175.328 -0.336 0.000 1.094 135 H CA 3.300 59.064 56.048 -0.473 0.000 1.197 135 H CB -0.855 28.483 29.762 -0.707 0.000 1.346 135 H HN 0.348 nan 8.280 nan 0.000 0.486 136 P HA -0.175 nan 4.420 nan 0.000 0.216 136 P C 1.545 178.693 177.300 -0.253 0.000 1.153 136 P CA 1.472 64.399 63.100 -0.289 0.000 0.858 136 P CB -0.002 31.610 31.700 -0.148 0.000 0.789 137 L N -1.168 119.938 121.223 -0.194 0.000 2.072 137 L HA -0.072 4.270 4.340 0.002 0.000 0.205 137 L C 2.918 179.683 176.870 -0.175 0.000 1.079 137 L CA 1.473 56.227 54.840 -0.144 0.000 0.752 137 L CB -1.728 40.280 42.059 -0.085 0.000 0.906 137 L HN -0.126 nan 8.230 nan 0.000 0.436 138 L N -0.586 120.506 121.223 -0.219 0.000 1.976 138 L HA -0.253 4.089 4.340 0.002 0.000 0.209 138 L C 2.629 179.346 176.870 -0.255 0.000 1.071 138 L CA 1.556 56.264 54.840 -0.219 0.000 0.746 138 L CB -0.646 41.285 42.059 -0.213 0.000 0.890 138 L HN 0.258 nan 8.230 nan 0.000 0.432 139 K N 0.478 120.642 120.400 -0.393 0.000 2.063 139 K HA -0.222 4.099 4.320 0.002 0.000 0.208 139 K C 2.017 178.476 176.600 -0.235 0.000 1.048 139 K CA 1.559 57.626 56.287 -0.367 0.000 0.928 139 K CB -0.140 32.016 32.500 -0.574 0.000 0.713 139 K HN 0.298 nan 8.250 nan 0.000 0.442 140 A N 0.746 123.436 122.820 -0.217 0.000 2.121 140 A HA -0.114 4.207 4.320 0.002 0.000 0.218 140 A C 2.031 179.539 177.584 -0.128 0.000 1.154 140 A CA 1.758 53.705 52.037 -0.151 0.000 0.679 140 A CB -0.556 18.365 19.000 -0.132 0.000 0.795 140 A HN 0.589 nan 8.150 nan 0.000 0.458 141 S N -1.749 113.866 115.700 -0.141 0.000 2.406 141 S HA 0.267 4.738 4.470 0.002 0.000 0.228 141 S C 1.751 176.282 174.600 -0.115 0.000 1.020 141 S CA 1.509 59.632 58.200 -0.129 0.000 0.965 141 S CB -0.391 62.721 63.200 -0.147 0.000 0.798 141 S HN 1.848 nan 8.310 nan 0.000 0.488 142 G N 0.381 109.112 108.800 -0.115 0.000 2.284 142 G HA2 -0.314 3.648 3.960 0.002 0.000 0.230 142 G HA3 -0.314 3.648 3.960 0.002 0.000 0.230 142 G C 0.603 175.450 174.900 -0.089 0.000 1.021 142 G CA 0.309 45.353 45.100 -0.093 0.000 0.619 142 G HN 1.736 nan 8.290 nan 0.000 0.510 143 C N 0.855 120.093 119.300 -0.103 0.000 3.074 143 C HA 0.742 5.204 4.460 0.002 0.000 0.224 143 C C 1.231 176.151 174.990 -0.116 0.000 1.988 143 C CA -0.268 58.689 59.018 -0.103 0.000 1.470 143 C CB -0.550 27.125 27.740 -0.109 0.000 2.762 143 C HN 1.431 nan 8.230 nan 0.000 0.502 144 G N 1.676 110.411 108.800 -0.110 0.000 2.414 144 G HA2 0.358 4.320 3.960 0.002 0.000 0.236 144 G HA3 0.358 4.320 3.960 0.002 0.000 0.236 144 G C -0.643 174.205 174.900 -0.086 0.000 1.293 144 G CA 0.236 45.271 45.100 -0.109 0.000 0.869 144 G HN 0.822 nan 8.290 nan 0.000 0.556 145 N N 0.223 118.862 118.700 -0.102 0.000 2.310 145 N HA 0.537 5.278 4.740 0.002 0.000 0.292 145 N C -0.980 174.477 175.510 -0.089 0.000 1.049 145 N CA -0.591 52.403 53.050 -0.093 0.000 0.849 145 N CB 2.056 40.464 38.487 -0.132 0.000 1.532 145 N HN 0.373 nan 8.380 nan 0.000 0.479 146 I N 2.844 123.379 120.570 -0.058 0.000 2.647 146 I HA 0.520 4.691 4.170 0.002 0.000 0.295 146 I C -0.950 175.100 176.117 -0.113 0.000 1.078 146 I CA -0.643 60.584 61.300 -0.123 0.000 1.048 146 I CB 2.141 40.079 38.000 -0.103 0.000 1.239 146 I HN 0.337 nan 8.210 nan 0.000 0.421 147 I N 5.132 125.579 120.570 -0.206 0.000 2.534 147 I HA 0.325 4.497 4.170 0.002 0.000 0.288 147 I C -1.280 174.721 176.117 -0.193 0.000 1.077 147 I CA -0.408 60.843 61.300 -0.081 0.000 1.051 147 I CB 2.087 40.082 38.000 -0.009 0.000 1.234 147 I HN 0.298 nan 8.210 nan 0.000 0.425 148 F N 6.387 126.342 119.950 0.008 0.000 2.371 148 F HA 0.413 4.941 4.527 0.002 0.000 0.363 148 F C 0.402 176.199 175.800 -0.004 0.000 1.122 148 F CA -0.448 57.554 58.000 0.003 0.000 1.129 148 F CB 0.943 39.941 39.000 -0.002 0.000 1.173 148 F HN 0.217 nan 8.300 nan 0.000 0.489 149 M N 4.058 123.722 119.600 0.106 0.000 2.208 149 M HA 0.326 4.808 4.480 0.002 0.000 0.352 149 M C -0.387 175.933 176.300 0.032 0.000 1.137 149 M CA 0.262 55.599 55.300 0.062 0.000 1.091 149 M CB 0.542 33.163 32.600 0.036 0.000 1.309 149 M HN 0.729 nan 8.290 nan 0.000 0.408 162 S N -1.461 114.229 115.700 -0.017 0.000 4.148 162 S HA -0.324 4.147 4.470 0.002 0.000 0.515 162 S C 2.059 176.726 174.600 0.112 0.000 1.828 162 S CA 2.409 60.641 58.200 0.054 0.000 4.202 162 S CB -1.498 61.721 63.200 0.031 0.000 0.562 162 S HN 1.212 nan 8.310 nan 0.000 0.454 163 I N 1.463 122.044 120.570 0.018 0.000 2.127 163 I HA -0.174 3.998 4.170 0.002 0.000 0.241 163 I C 2.259 178.440 176.117 0.106 0.000 1.075 163 I CA 2.387 63.672 61.300 -0.024 0.000 1.334 163 I CB -1.898 35.998 38.000 -0.173 0.000 1.040 163 I HN 0.617 nan 8.210 nan 0.000 0.405 164 Y N 1.250 121.507 120.300 -0.072 0.000 2.097 164 Y HA -0.278 4.273 4.550 0.002 0.000 0.282 164 Y C 3.046 178.931 175.900 -0.026 0.000 1.152 164 Y CA 1.112 59.187 58.100 -0.043 0.000 1.136 164 Y CB -0.365 38.082 38.460 -0.021 0.000 0.975 164 Y HN 0.168 nan 8.280 nan 0.000 0.498 165 S N 0.288 116.092 115.700 0.173 0.000 2.359 165 S HA -0.310 4.162 4.470 0.002 0.000 0.223 165 S C 2.223 176.862 174.600 0.065 0.000 1.039 165 S CA 1.253 59.514 58.200 0.101 0.000 1.042 165 S CB -0.698 62.554 63.200 0.088 0.000 0.915 165 S HN 0.541 nan 8.310 nan 0.000 0.439 166 A N 0.911 123.773 122.820 0.069 0.000 1.972 166 A HA -0.112 4.209 4.320 0.002 0.000 0.219 166 A C 2.304 179.874 177.584 -0.025 0.000 1.169 166 A CA 2.003 54.062 52.037 0.037 0.000 0.635 166 A CB -1.189 17.849 19.000 0.062 0.000 0.810 166 A HN 0.488 nan 8.150 nan 0.000 0.446 167 T N -0.367 114.167 114.554 -0.033 0.000 2.737 167 T HA -0.141 4.210 4.350 0.002 0.000 0.265 167 T C 1.979 176.650 174.700 -0.049 0.000 1.038 167 T CA 1.637 63.702 62.100 -0.059 0.000 1.144 167 T CB -0.194 68.639 68.868 -0.057 0.000 0.866 167 T HN 0.664 nan 8.240 nan 0.000 0.434 168 K N 0.668 121.054 120.400 -0.024 0.000 2.000 168 K HA -0.163 4.159 4.320 0.002 0.000 0.218 168 K C 2.507 179.086 176.600 -0.034 0.000 1.053 168 K CA 1.932 58.205 56.287 -0.023 0.000 0.946 168 K CB -0.886 31.617 32.500 0.006 0.000 0.723 168 K HN 0.334 nan 8.250 nan 0.000 0.446 169 G N 0.178 108.966 108.800 -0.019 0.000 2.505 169 G HA2 -0.326 3.635 3.960 0.002 0.000 0.220 169 G HA3 -0.326 3.635 3.960 0.002 0.000 0.220 169 G C 1.587 176.455 174.900 -0.053 0.000 1.145 169 G CA 1.329 46.413 45.100 -0.026 0.000 0.761 169 G HN 0.548 nan 8.290 nan 0.000 0.571 170 A N 0.391 123.174 122.820 -0.062 0.000 1.873 170 A HA 0.145 4.466 4.320 0.002 0.000 0.215 170 A C 2.463 179.971 177.584 -0.126 0.000 1.186 170 A CA 1.302 53.287 52.037 -0.086 0.000 0.616 170 A CB -0.433 18.515 19.000 -0.087 0.000 0.823 170 A HN 0.349 nan 8.150 nan 0.000 0.442 171 L N -0.274 120.870 121.223 -0.133 0.000 2.093 171 L HA -0.181 4.160 4.340 0.002 0.000 0.208 171 L C 2.310 179.021 176.870 -0.265 0.000 1.085 171 L CA 0.999 55.709 54.840 -0.217 0.000 0.755 171 L CB -0.604 41.369 42.059 -0.142 0.000 0.904 171 L HN 0.380 nan 8.230 nan 0.000 0.435 172 N N -0.334 118.272 118.700 -0.157 0.000 2.104 172 N HA -0.198 4.543 4.740 0.002 0.000 0.190 172 N C 1.885 177.302 175.510 -0.154 0.000 1.024 172 N CA 1.135 54.105 53.050 -0.132 0.000 0.853 172 N CB -0.195 38.249 38.487 -0.071 0.000 1.008 172 N HN 0.347 nan 8.380 nan 0.000 0.424 173 Q N 0.461 120.176 119.800 -0.141 0.000 2.050 173 Q HA -0.087 4.255 4.340 0.002 0.000 0.202 173 Q C 2.208 178.102 176.000 -0.176 0.000 0.980 173 Q CA 0.681 56.405 55.803 -0.131 0.000 0.840 173 Q CB -0.692 27.984 28.738 -0.104 0.000 0.898 173 Q HN 0.300 nan 8.270 nan 0.000 0.424 174 L N 0.901 121.985 121.223 -0.231 0.000 2.042 174 L HA -0.128 4.213 4.340 0.002 0.000 0.210 174 L C 2.166 178.813 176.870 -0.371 0.000 1.076 174 L CA 2.221 56.899 54.840 -0.270 0.000 0.749 174 L CB -0.992 40.891 42.059 -0.294 0.000 0.893 174 L HN 0.130 nan 8.230 nan 0.000 0.432 175 A N -0.117 122.393 122.820 -0.517 0.000 1.851 175 A HA -0.257 4.064 4.320 0.002 0.000 0.216 175 A C 2.436 179.912 177.584 -0.179 0.000 1.195 175 A CA 2.130 53.912 52.037 -0.426 0.000 0.622 175 A CB -0.675 18.126 19.000 -0.332 0.000 0.831 175 A HN 0.530 nan 8.150 nan 0.000 0.444 176 R N -0.863 119.548 120.500 -0.150 0.000 2.152 176 R HA -0.152 4.190 4.340 0.002 0.000 0.232 176 R C 2.158 178.388 176.300 -0.117 0.000 1.117 176 R CA 1.461 57.501 56.100 -0.100 0.000 0.981 176 R CB -0.460 29.793 30.300 -0.078 0.000 0.870 176 R HN 0.780 nan 8.270 nan 0.000 0.451 177 N N 0.768 119.377 118.700 -0.152 0.000 2.080 177 N HA -0.104 4.637 4.740 0.002 0.000 0.189 177 N C 1.761 177.128 175.510 -0.240 0.000 1.036 177 N CA 0.854 53.805 53.050 -0.164 0.000 0.846 177 N CB 0.007 38.400 38.487 -0.156 0.000 1.015 177 N HN 0.067 nan 8.380 nan 0.000 0.423 178 L N 0.190 121.226 121.223 -0.312 0.000 2.012 178 L HA -0.138 4.204 4.340 0.002 0.000 0.210 178 L C 2.548 179.217 176.870 -0.335 0.000 1.073 178 L CA 1.310 55.831 54.840 -0.532 0.000 0.748 178 L CB -0.822 40.941 42.059 -0.493 0.000 0.891 178 L HN 0.313 nan 8.230 nan 0.000 0.431 179 A N -0.986 121.751 122.820 -0.138 0.000 1.986 179 A HA -0.244 4.077 4.320 0.002 0.000 0.220 179 A C 2.122 179.678 177.584 -0.047 0.000 1.171 179 A CA 1.859 53.873 52.037 -0.038 0.000 0.640 179 A CB -1.056 17.936 19.000 -0.014 0.000 0.811 179 A HN 0.597 nan 8.150 nan 0.000 0.451 180 C N -1.079 118.167 119.300 -0.090 0.000 2.551 180 C HA 0.290 4.751 4.460 0.002 0.000 0.284 180 C C 1.903 176.846 174.990 -0.078 0.000 1.329 180 C CA 0.878 59.857 59.018 -0.065 0.000 1.683 180 C CB -1.190 26.511 27.740 -0.066 0.000 1.730 180 C HN 0.776 nan 8.230 nan 0.000 0.591 181 E N -1.540 118.577 120.200 -0.138 0.000 2.444 181 E HA 0.101 4.453 4.350 0.002 0.000 0.209 181 E C 1.181 177.831 176.600 0.083 0.000 0.806 181 E CA 0.317 56.630 56.400 -0.144 0.000 1.240 181 E CB 0.136 29.593 29.700 -0.406 0.000 1.238 181 E HN 0.513 nan 8.360 nan 0.000 0.591 182 W N 0.338 121.656 121.300 0.030 0.000 2.991 182 W HA 0.552 5.213 4.660 0.002 0.000 0.391 182 W C 1.290 177.838 176.519 0.048 0.000 1.054 182 W CA -0.003 57.381 57.345 0.065 0.000 1.856 182 W CB -0.234 29.290 29.460 0.108 0.000 1.132 182 W HN 0.195 nan 8.180 nan 0.000 0.601 183 A N 0.880 123.825 122.820 0.208 0.000 1.940 183 A HA -0.230 4.091 4.320 0.002 0.000 0.219 183 A C 2.237 179.880 177.584 0.099 0.000 1.176 183 A CA 2.648 54.758 52.037 0.122 0.000 0.631 183 A CB -0.856 18.188 19.000 0.073 0.000 0.814 183 A HN 0.178 nan 8.150 nan 0.000 0.446 184 S N -0.016 115.749 115.700 0.108 0.000 2.419 184 S HA -0.146 4.325 4.470 0.002 0.000 0.233 184 S C 1.053 175.688 174.600 0.058 0.000 1.016 184 S CA 1.327 59.572 58.200 0.074 0.000 0.974 184 S CB -0.415 62.831 63.200 0.076 0.000 0.786 184 S HN 0.540 nan 8.310 nan 0.000 0.492 185 D N 1.379 121.829 120.400 0.083 0.000 2.349 185 D HA 0.215 4.857 4.640 0.002 0.000 0.224 185 D C 1.415 177.705 176.300 -0.017 0.000 1.029 185 D CA 0.836 54.843 54.000 0.012 0.000 0.879 185 D CB -0.086 40.705 40.800 -0.015 0.000 0.906 185 D HN 0.654 nan 8.370 nan 0.000 0.528 186 G N 1.063 109.875 108.800 0.021 0.000 2.136 186 G HA2 -0.279 3.682 3.960 0.002 0.000 0.242 186 G HA3 -0.279 3.682 3.960 0.002 0.000 0.242 186 G C 0.047 174.949 174.900 0.003 0.000 0.989 186 G CA -0.335 44.764 45.100 -0.002 0.000 0.682 186 G HN 0.232 nan 8.290 nan 0.000 0.522 187 I N 0.928 121.536 120.570 0.063 0.000 2.304 187 I HA 0.596 4.767 4.170 0.002 0.000 0.291 187 I C 0.605 176.797 176.117 0.126 0.000 1.018 187 I CA -0.892 60.468 61.300 0.100 0.000 1.260 187 I CB 1.263 39.390 38.000 0.211 0.000 1.390 187 I HN 0.049 nan 8.210 nan 0.000 0.475 188 R N 4.272 124.806 120.500 0.057 0.000 2.536 188 R HA 0.906 5.248 4.340 0.002 0.000 0.279 188 R C -0.788 175.551 176.300 0.066 0.000 1.001 188 R CA -0.791 55.331 56.100 0.038 0.000 1.027 188 R CB 1.670 31.949 30.300 -0.035 0.000 1.096 188 R HN 0.701 nan 8.270 nan 0.000 0.502 189 A N 2.499 125.365 122.820 0.077 0.000 2.427 189 A HA 0.656 4.977 4.320 0.002 0.000 0.298 189 A C -1.330 176.323 177.584 0.115 0.000 1.036 189 A CA -0.760 51.360 52.037 0.138 0.000 0.701 189 A CB 1.199 20.339 19.000 0.233 0.000 1.250 189 A HN 0.682 nan 8.150 nan 0.000 0.412 190 N N -0.107 118.680 118.700 0.145 0.000 2.416 190 N HA 0.746 5.487 4.740 0.002 0.000 0.276 190 N C -0.975 174.652 175.510 0.196 0.000 1.261 190 N CA -0.337 52.780 53.050 0.110 0.000 0.790 190 N CB 2.517 41.026 38.487 0.037 0.000 1.554 190 N HN 0.927 nan 8.380 nan 0.000 0.481 191 A N 0.645 123.544 122.820 0.131 0.000 2.355 191 A HA 0.744 5.065 4.320 0.002 0.000 0.317 191 A C -0.874 176.759 177.584 0.081 0.000 1.094 191 A CA -0.515 51.608 52.037 0.144 0.000 0.764 191 A CB 1.101 20.144 19.000 0.071 0.000 1.230 191 A HN 0.309 nan 8.150 nan 0.000 0.448 192 V N 1.007 120.969 119.914 0.080 0.000 2.656 192 V HA 0.782 4.904 4.120 0.002 0.000 0.307 192 V C 0.199 176.317 176.094 0.041 0.000 1.051 192 V CA -0.261 62.069 62.300 0.051 0.000 0.893 192 V CB 1.668 33.517 31.823 0.043 0.000 0.999 192 V HN 1.360 nan 8.190 nan 0.000 0.426 193 A N 6.101 128.939 122.820 0.031 0.000 2.365 193 A HA 1.009 5.331 4.320 0.002 0.000 0.318 193 A C -2.934 174.666 177.584 0.027 0.000 1.091 193 A CA -1.896 50.154 52.037 0.023 0.000 0.763 193 A CB 1.763 20.776 19.000 0.023 0.000 1.248 193 A HN 0.623 nan 8.150 nan 0.000 0.442 194 P HA 0.413 nan 4.420 nan 0.000 0.274 194 P C -0.110 177.215 177.300 0.041 0.000 1.256 194 P CA -0.166 62.954 63.100 0.034 0.000 0.795 194 P CB 0.634 32.355 31.700 0.035 0.000 1.038 195 A N 0.890 123.735 122.820 0.043 0.000 2.445 195 A HA 0.146 4.467 4.320 0.002 0.000 0.242 195 A C 1.238 178.853 177.584 0.053 0.000 1.075 195 A CA -0.009 52.054 52.037 0.045 0.000 0.777 195 A CB -0.426 18.598 19.000 0.040 0.000 1.013 195 A HN 0.389 nan 8.150 nan 0.000 0.493 196 V N 2.110 122.056 119.914 0.053 0.000 2.825 196 V HA 0.177 4.298 4.120 0.002 0.000 0.246 196 V C 0.778 176.900 176.094 0.046 0.000 1.068 196 V CA 1.216 63.550 62.300 0.057 0.000 1.088 196 V CB -0.280 31.577 31.823 0.057 0.000 0.733 196 V HN 0.718 nan 8.190 nan 0.000 0.468 197 I N 0.082 120.677 120.570 0.041 0.000 2.571 197 I HA 0.696 4.868 4.170 0.002 0.000 0.289 197 I C 0.256 176.393 176.117 0.033 0.000 1.115 197 I CA -0.704 60.616 61.300 0.034 0.000 1.045 197 I CB 1.599 39.617 38.000 0.030 0.000 1.238 197 I HN 0.130 nan 8.210 nan 0.000 0.424 225 E N 1.112 121.331 120.200 0.031 0.000 2.442 225 E HA 0.170 4.522 4.350 0.002 0.000 0.262 225 E C -1.613 175.010 176.600 0.037 0.000 1.004 225 E CA -1.211 55.211 56.400 0.036 0.000 0.928 225 E CB 1.350 31.074 29.700 0.040 0.000 0.937 225 E HN 0.006 nan 8.360 nan 0.000 0.446 226 P HA -0.123 nan 4.420 nan 0.000 0.222 226 P C 0.447 177.772 177.300 0.041 0.000 1.147 226 P CA 0.917 64.042 63.100 0.041 0.000 0.790 226 P CB 0.294 32.022 31.700 0.046 0.000 0.780 227 E N -0.523 119.705 120.200 0.047 0.000 2.516 227 E HA -0.097 4.255 4.350 0.002 0.000 0.199 227 E C 1.523 178.149 176.600 0.044 0.000 1.069 227 E CA 0.464 56.896 56.400 0.052 0.000 0.876 227 E CB -0.677 29.065 29.700 0.069 0.000 0.843 227 E HN 0.378 nan 8.360 nan 0.000 0.530 228 E N -0.366 119.857 120.200 0.038 0.000 2.338 228 E HA -0.098 4.253 4.350 0.002 0.000 0.197 228 E C 1.613 178.226 176.600 0.021 0.000 1.007 228 E CA 0.237 56.655 56.400 0.031 0.000 0.849 228 E CB 0.133 29.851 29.700 0.030 0.000 0.774 228 E HN 0.089 nan 8.360 nan 0.000 0.506 229 V N 1.259 121.185 119.914 0.020 0.000 3.186 229 V HA -0.222 3.900 4.120 0.002 0.000 0.270 229 V C 2.095 178.184 176.094 -0.007 0.000 1.149 229 V CA 1.921 64.229 62.300 0.013 0.000 1.160 229 V CB -0.512 31.322 31.823 0.019 0.000 0.758 229 V HN 0.358 nan 8.190 nan 0.000 0.516 230 S N 0.623 116.312 115.700 -0.018 0.000 2.400 230 S HA -0.213 4.258 4.470 0.002 0.000 0.232 230 S C 2.111 176.639 174.600 -0.120 0.000 1.025 230 S CA 1.694 59.849 58.200 -0.076 0.000 0.993 230 S CB -0.830 62.330 63.200 -0.066 0.000 0.808 230 S HN 0.901 nan 8.310 nan 0.000 0.478 231 S N 2.009 117.682 115.700 -0.045 0.000 2.402 231 S HA 0.021 4.492 4.470 0.002 0.000 0.229 231 S C 1.785 176.389 174.600 0.006 0.000 1.021 231 S CA 0.855 59.051 58.200 -0.007 0.000 0.974 231 S CB -0.727 62.504 63.200 0.051 0.000 0.800 231 S HN 0.440 nan 8.310 nan 0.000 0.484 232 L N 1.966 123.194 121.223 0.008 0.000 2.109 232 L HA 0.124 4.465 4.340 0.002 0.000 0.207 232 L C 2.381 179.267 176.870 0.028 0.000 1.086 232 L CA 1.275 56.144 54.840 0.049 0.000 0.760 232 L CB -0.762 41.319 42.059 0.037 0.000 0.910 232 L HN 0.202 nan 8.230 nan 0.000 0.437 233 V N 0.390 120.277 119.914 -0.044 0.000 2.287 233 V HA -0.316 3.806 4.120 0.002 0.000 0.248 233 V C 2.836 178.845 176.094 -0.142 0.000 1.053 233 V CA 1.750 64.007 62.300 -0.071 0.000 1.027 233 V CB -1.534 30.232 31.823 -0.096 0.000 0.646 233 V HN 0.615 nan 8.190 nan 0.000 0.447 234 A N -0.423 122.190 122.820 -0.345 0.000 1.858 234 A HA -0.243 4.079 4.320 0.002 0.000 0.216 234 A C 2.151 179.609 177.584 -0.211 0.000 1.190 234 A CA 2.063 53.812 52.037 -0.480 0.000 0.617 234 A CB -0.804 17.831 19.000 -0.608 0.000 0.827 234 A HN 0.534 nan 8.150 nan 0.000 0.443 235 F N 0.738 120.536 119.950 -0.254 0.000 2.091 235 F HA -0.210 4.318 4.527 0.003 0.000 0.299 235 F C 1.913 177.551 175.800 -0.271 0.000 1.103 235 F CA 1.932 59.770 58.000 -0.270 0.000 1.228 235 F CB -0.225 38.661 39.000 -0.189 0.000 0.984 235 F HN 0.150 nan 8.300 nan 0.000 0.477 236 L N -0.499 120.564 121.223 -0.268 0.000 2.129 236 L HA -0.310 4.032 4.340 0.002 0.000 0.212 236 L C 2.241 178.891 176.870 -0.367 0.000 1.087 236 L CA 1.109 55.741 54.840 -0.347 0.000 0.757 236 L CB -0.915 41.073 42.059 -0.119 0.000 0.896 236 L HN 0.337 nan 8.230 nan 0.000 0.434 237 C N -1.154 117.997 119.300 -0.249 0.000 2.618 237 C HA 0.154 4.615 4.460 0.002 0.000 0.264 237 C C 1.439 176.258 174.990 -0.284 0.000 1.334 237 C CA -0.570 58.332 59.018 -0.192 0.000 1.731 237 C CB -0.876 26.858 27.740 -0.010 0.000 1.852 237 C HN 0.315 nan 8.230 nan 0.000 0.566 238 M N 1.719 121.056 119.600 -0.440 0.000 2.240 238 M HA 0.151 4.633 4.480 0.002 0.000 0.333 238 M C -1.283 174.747 176.300 -0.449 0.000 1.110 238 M CA -0.975 54.049 55.300 -0.461 0.000 1.173 238 M CB 0.511 32.734 32.600 -0.628 0.000 1.458 238 M HN -0.142 nan 8.290 nan 0.000 0.458 239 P HA -0.112 nan 4.420 nan 0.000 0.219 239 P C 0.730 177.863 177.300 -0.279 0.000 1.146 239 P CA 1.257 64.216 63.100 -0.235 0.000 0.808 239 P CB -0.009 31.608 31.700 -0.138 0.000 0.779 240 A N -0.306 122.258 122.820 -0.428 0.000 2.125 240 A HA 0.037 4.359 4.320 0.002 0.000 0.219 240 A C 1.885 179.174 177.584 -0.492 0.000 1.156 240 A CA 1.670 53.425 52.037 -0.470 0.000 0.671 240 A CB -1.098 17.280 19.000 -1.036 0.000 0.794 240 A HN 0.224 nan 8.150 nan 0.000 0.459 241 A N -0.257 122.113 122.820 -0.751 0.000 2.594 241 A HA 0.417 4.738 4.320 0.002 0.000 0.287 241 A C 1.692 178.839 177.584 -0.729 0.000 1.227 241 A CA 0.773 52.243 52.037 -0.944 0.000 0.952 241 A CB -0.522 17.730 19.000 -1.247 0.000 1.161 241 A HN 0.692 nan 8.150 nan 0.000 0.524 242 S N 0.020 115.475 115.700 -0.409 0.000 2.419 242 S HA -0.269 4.203 4.470 0.002 0.000 0.235 242 S C 1.597 176.093 174.600 -0.174 0.000 1.019 242 S CA 1.640 59.703 58.200 -0.228 0.000 0.982 242 S CB -1.001 62.144 63.200 -0.091 0.000 0.789 242 S HN 0.957 nan 8.310 nan 0.000 0.490 243 Y N 0.828 121.069 120.300 -0.099 0.000 2.529 243 Y HA 0.546 5.098 4.550 0.002 0.000 0.290 243 Y C 0.431 176.303 175.900 -0.048 0.000 1.177 243 Y CA -1.314 56.752 58.100 -0.057 0.000 1.305 243 Y CB -0.669 37.768 38.460 -0.038 0.000 1.047 243 Y HN 0.167 nan 8.280 nan 0.000 0.522 244 I N 1.877 122.106 120.570 -0.568 0.000 2.297 244 I HA 0.351 4.523 4.170 0.002 0.000 0.291 244 I C 0.025 176.035 176.117 -0.179 0.000 1.033 244 I CA -0.251 60.838 61.300 -0.353 0.000 1.253 244 I CB 1.290 39.017 38.000 -0.455 0.000 1.396 244 I HN 0.165 nan 8.210 nan 0.000 0.476 245 T N 3.315 117.824 114.554 -0.076 0.000 2.889 245 T HA 0.548 4.900 4.350 0.002 0.000 0.315 245 T C 0.427 175.121 174.700 -0.010 0.000 1.291 245 T CA 0.332 62.411 62.100 -0.036 0.000 1.028 245 T CB 1.599 70.456 68.868 -0.017 0.000 1.235 245 T HN 0.914 nan 8.240 nan 0.000 0.491 246 G N 2.387 111.186 108.800 -0.001 0.000 2.148 246 G HA2 -0.177 3.785 3.960 0.002 0.000 0.254 246 G HA3 -0.177 3.785 3.960 0.002 0.000 0.254 246 G C -0.041 174.857 174.900 -0.004 0.000 0.981 246 G CA 0.229 45.325 45.100 -0.006 0.000 0.670 246 G HN 0.742 nan 8.290 nan 0.000 0.528 247 Q N 0.766 120.568 119.800 0.003 0.000 2.259 247 Q HA 0.536 4.878 4.340 0.002 0.000 0.249 247 Q C 0.406 176.414 176.000 0.014 0.000 0.914 247 Q CA 0.622 56.430 55.803 0.008 0.000 0.904 247 Q CB 1.484 30.228 28.738 0.010 0.000 1.213 247 Q HN 0.657 nan 8.270 nan 0.000 0.428 248 T N -0.252 114.308 114.554 0.010 0.000 3.060 248 T HA 0.647 4.998 4.350 0.002 0.000 0.367 248 T C 0.095 174.806 174.700 0.018 0.000 1.229 248 T CA -0.522 61.584 62.100 0.010 0.000 1.104 248 T CB -0.364 68.500 68.868 -0.007 0.000 1.083 248 T HN 0.375 nan 8.240 nan 0.000 0.524 249 I N 2.473 123.058 120.570 0.026 0.000 2.354 249 I HA 0.450 4.622 4.170 0.002 0.000 0.292 249 I C 0.109 176.244 176.117 0.030 0.000 0.989 249 I CA -1.007 60.311 61.300 0.029 0.000 1.188 249 I CB 1.521 39.541 38.000 0.033 0.000 1.342 249 I HN 0.658 nan 8.210 nan 0.000 0.457 250 C N 7.758 127.076 119.300 0.030 0.000 2.293 250 C HA 0.461 4.923 4.460 0.002 0.000 0.323 250 C C 0.608 175.618 174.990 0.033 0.000 1.240 250 C CA -0.602 58.435 59.018 0.032 0.000 1.497 250 C CB 0.029 27.790 27.740 0.034 0.000 2.171 250 C HN 0.633 nan 8.230 nan 0.000 0.465 251 V N 3.664 123.598 119.914 0.032 0.000 2.054 251 V HA 0.276 4.398 4.120 0.002 0.000 0.243 251 V C 0.136 176.250 176.094 0.033 0.000 1.480 251 V CA 0.217 62.536 62.300 0.031 0.000 1.440 251 V CB -0.742 31.098 31.823 0.027 0.000 1.489 251 V HN 0.866 nan 8.190 nan 0.000 0.502 252 D N 3.469 123.890 120.400 0.037 0.000 2.253 252 D HA 0.585 5.226 4.640 0.002 0.000 0.249 252 D C 1.431 177.754 176.300 0.038 0.000 1.049 252 D CA 0.445 54.469 54.000 0.040 0.000 0.929 252 D CB 2.009 42.837 40.800 0.046 0.000 1.176 252 D HN 0.303 nan 8.370 nan 0.000 0.437 253 G N 1.345 110.168 108.800 0.037 0.000 2.443 253 G HA2 0.259 4.221 3.960 0.002 0.000 0.219 253 G HA3 0.259 4.221 3.960 0.002 0.000 0.219 253 G C 0.897 175.821 174.900 0.040 0.000 1.131 253 G CA 0.495 45.616 45.100 0.035 0.000 0.775 253 G HN 0.968 nan 8.290 nan 0.000 0.547 254 G N -0.841 107.989 108.800 0.049 0.000 2.888 254 G HA2 0.189 4.151 3.960 0.002 0.000 0.441 254 G HA3 0.189 4.151 3.960 0.002 0.000 0.441 254 G C -0.361 174.579 174.900 0.067 0.000 1.461 254 G CA -0.044 45.094 45.100 0.064 0.000 0.897 254 G HN 1.566 nan 8.290 nan 0.000 0.547 255 L N -3.508 117.772 121.223 0.095 0.000 2.794 255 L HA 0.920 5.261 4.340 0.002 0.000 0.261 255 L C -0.110 176.852 176.870 0.153 0.000 0.989 255 L CA -0.673 54.224 54.840 0.095 0.000 0.900 255 L CB 1.770 43.866 42.059 0.063 0.000 1.473 255 L HN 1.526 nan 8.230 nan 0.000 0.414 256 T N -1.187 113.447 114.554 0.134 0.000 2.893 256 T HA 0.814 5.166 4.350 0.002 0.000 0.291 256 T C -0.771 174.038 174.700 0.182 0.000 1.028 256 T CA -0.878 61.334 62.100 0.186 0.000 0.995 256 T CB 2.144 71.078 68.868 0.110 0.000 1.051 256 T HN 0.546 nan 8.240 nan 0.000 0.470 257 V N 2.850 122.938 119.914 0.289 0.000 2.407 257 V HA 0.432 4.554 4.120 0.002 0.000 0.291 257 V C 0.622 176.913 176.094 0.328 0.000 1.018 257 V CA -0.831 61.616 62.300 0.245 0.000 0.842 257 V CB 0.529 32.491 31.823 0.231 0.000 0.996 257 V HN 1.149 nan 8.190 nan 0.000 0.426 258 N N 3.743 122.564 118.700 0.203 0.000 2.732 258 N HA -0.269 4.473 4.740 0.002 0.000 0.250 258 N C 1.078 176.632 175.510 0.074 0.000 1.097 258 N CA 0.776 53.938 53.050 0.187 0.000 0.812 258 N CB -0.559 38.109 38.487 0.302 0.000 1.148 258 N HN 1.305 nan 8.380 nan 0.000 0.572 259 G N -1.332 107.484 108.800 0.027 0.000 2.211 259 G HA2 -0.235 3.726 3.960 0.002 0.000 0.201 259 G HA3 -0.235 3.726 3.960 0.002 0.000 0.201 259 G C -0.133 174.603 174.900 -0.274 0.000 0.997 259 G CA -0.098 44.897 45.100 -0.174 0.000 0.652 259 G HN 0.261 nan 8.290 nan 0.000 0.500 260 F N 2.254 122.245 119.950 0.068 0.000 2.410 260 F HA 0.722 5.251 4.527 0.002 0.000 0.349 260 F C 1.015 176.862 175.800 0.080 0.000 1.117 260 F CA -0.270 57.758 58.000 0.046 0.000 1.104 260 F CB 1.850 40.870 39.000 0.033 0.000 1.122 260 F HN 0.059 nan 8.300 nan 0.000 0.483 261 S N 2.840 118.634 115.700 0.158 0.000 2.584 261 S HA 0.382 4.853 4.470 0.002 0.000 0.270 261 S C -1.329 173.316 174.600 0.075 0.000 1.346 261 S CA 0.041 58.314 58.200 0.120 0.000 1.018 261 S CB 0.224 63.455 63.200 0.051 0.000 0.899 261 S HN 0.474 nan 8.310 nan 0.000 0.542 262 Y N 1.250 121.590 120.300 0.066 0.000 2.390 262 Y HA 0.382 4.933 4.550 0.002 0.000 0.324 262 Y C -0.033 175.891 175.900 0.040 0.000 1.151 262 Y CA -0.612 57.520 58.100 0.052 0.000 1.053 262 Y CB 1.663 40.153 38.460 0.050 0.000 1.277 262 Y HN 0.682 nan 8.280 nan 0.000 0.432 263 Q N 3.070 122.980 119.800 0.184 0.000 2.501 263 Q HA 0.529 4.870 4.340 0.002 0.000 0.288 263 Q C -2.666 173.397 176.000 0.104 0.000 1.051 263 Q CA -2.288 53.588 55.803 0.122 0.000 0.788 263 Q CB 2.454 31.239 28.738 0.078 0.000 1.469 263 Q HN 0.397 nan 8.270 nan 0.000 0.416 264 P HA 0.047 nan 4.420 nan 0.000 0.269 264 P C -0.892 176.441 177.300 0.055 0.000 1.209 264 P CA 0.124 63.264 63.100 0.068 0.000 0.776 264 P CB 0.621 32.357 31.700 0.059 0.000 0.876 265 Q N 0.000 119.830 119.800 0.050 0.000 2.315 265 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 265 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 265 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 265 Q HN 0.000 nan 8.270 nan 0.000 0.481