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 1yjx_1_J DATA FIRST_RESID 3 DATA SEQUENCE AYKLVLIRHG ESAWNLENRF SGWYDADLSP AGHEEAKRGG QALRDAGYEF DATA SEQUENCE DICFTSVQKR AIRTLWTVLD AIDQMWLPVV RTWRLNERHY GGLTGLNKAE DATA SEQUENCE TAAKHGEAQV KIWRRSYDVP PPPMEPDHPF YSNISKDRRY ADLTEDQLPS DATA SEQUENCE CESLKDTIAR ALPFWNEEIV PQIKEGKRVL IAAHGNSLRG IVKHLEGLSE DATA SEQUENCE EAIMELNLPT GIPIVYELDK NLKPIKPMQF LGDEETVRKA MEAV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.783 177.584 0.332 0.000 1.274 3 A CA 0.000 52.164 52.037 0.212 0.000 0.836 3 A CB 0.000 19.074 19.000 0.123 0.000 0.831 4 Y N 1.396 121.741 120.300 0.075 0.000 2.279 4 Y HA 0.355 4.905 4.550 -0.000 0.000 0.350 4 Y C 0.982 176.957 175.900 0.125 0.000 1.288 4 Y CA -0.254 57.902 58.100 0.092 0.000 1.547 4 Y CB 0.645 39.166 38.460 0.102 0.000 1.381 4 Y HN 0.364 nan 8.280 nan 0.000 0.630 5 K N 2.042 122.633 120.400 0.319 0.000 2.443 5 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 5 K C -1.556 175.254 176.600 0.350 0.000 0.933 5 K CA -0.677 55.787 56.287 0.295 0.000 0.792 5 K CB 2.459 35.088 32.500 0.215 0.000 1.185 5 K HN 0.546 nan 8.250 nan 0.000 0.425 6 L N 2.884 124.343 121.223 0.393 0.000 2.436 6 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 6 L C -1.350 175.773 176.870 0.420 0.000 0.974 6 L CA -0.966 54.120 54.840 0.410 0.000 0.826 6 L CB 2.095 44.388 42.059 0.390 0.000 1.291 6 L HN 0.273 nan 8.230 nan 0.000 0.406 7 V N 5.542 125.698 119.914 0.403 0.000 2.487 7 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 7 V C -0.165 176.019 176.094 0.150 0.000 1.028 7 V CA -0.469 62.006 62.300 0.291 0.000 0.860 7 V CB 1.930 33.983 31.823 0.383 0.000 0.991 7 V HN 0.578 nan 8.190 nan 0.000 0.427 8 L N 5.383 126.679 121.223 0.120 0.000 2.330 8 L HA 0.725 5.065 4.340 -0.000 0.000 0.271 8 L C -0.667 176.178 176.870 -0.042 0.000 1.013 8 L CA -0.684 54.186 54.840 0.051 0.000 0.816 8 L CB 2.302 44.423 42.059 0.104 0.000 1.287 8 L HN 0.553 nan 8.230 nan 0.000 0.435 9 I N 2.048 122.566 120.570 -0.086 0.000 2.586 9 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 9 I C -0.857 175.167 176.117 -0.155 0.000 1.147 9 I CA -0.467 60.755 61.300 -0.132 0.000 1.047 9 I CB 1.901 39.820 38.000 -0.135 0.000 1.244 9 I HN 0.671 nan 8.210 nan 0.000 0.429 10 R N 6.049 126.438 120.500 -0.185 0.000 2.254 10 R HA 0.348 4.688 4.340 -0.000 0.000 0.318 10 R C -0.582 175.555 176.300 -0.271 0.000 1.031 10 R CA -0.437 55.509 56.100 -0.256 0.000 0.905 10 R CB 0.591 30.741 30.300 -0.250 0.000 1.050 10 R HN 0.744 nan 8.270 nan 0.000 0.456 11 H N 1.738 120.702 119.070 -0.178 0.000 2.929 11 H HA 0.245 4.801 4.556 -0.000 0.000 0.358 11 H C 0.512 175.786 175.328 -0.089 0.000 1.111 11 H CA 0.086 56.041 56.048 -0.155 0.000 1.409 11 H CB 0.447 30.094 29.762 -0.192 0.000 1.373 11 H HN 0.726 nan 8.280 nan 0.000 0.610 12 G N 0.625 109.491 108.800 0.110 0.000 2.509 12 G HA2 0.115 4.075 3.960 -0.000 0.000 0.269 12 G HA3 0.115 4.075 3.960 -0.000 0.000 0.269 12 G C -0.568 174.448 174.900 0.195 0.000 1.416 12 G CA -0.615 44.535 45.100 0.084 0.000 1.052 12 G HN 0.958 nan 8.290 nan 0.000 0.542 13 E N -0.484 119.783 120.200 0.112 0.000 2.608 13 E HA 0.169 4.519 4.350 -0.000 0.000 0.259 13 E C 0.529 177.194 176.600 0.108 0.000 0.951 13 E CA 0.148 56.615 56.400 0.112 0.000 0.945 13 E CB 0.237 29.981 29.700 0.074 0.000 0.916 13 E HN 0.456 nan 8.360 nan 0.000 0.477 14 S N 3.097 118.866 115.700 0.114 0.000 2.718 14 S HA 0.577 5.047 4.470 -0.000 0.000 0.300 14 S C 0.997 175.664 174.600 0.112 0.000 1.117 14 S CA -0.285 57.956 58.200 0.067 0.000 1.002 14 S CB 1.664 64.881 63.200 0.029 0.000 1.092 14 S HN 0.640 nan 8.310 nan 0.000 0.542 15 A N 0.340 123.228 122.820 0.112 0.000 1.908 15 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 15 A C 1.663 179.442 177.584 0.326 0.000 1.181 15 A CA 1.396 53.545 52.037 0.187 0.000 0.627 15 A CB -1.212 17.901 19.000 0.188 0.000 0.818 15 A HN 0.911 nan 8.150 nan 0.000 0.445 16 W N 0.559 121.882 121.300 0.039 0.000 2.519 16 W HA 0.030 4.690 4.660 -0.000 0.000 0.266 16 W C 2.024 178.530 176.519 -0.022 0.000 1.253 16 W CA 0.315 57.664 57.345 0.007 0.000 1.274 16 W CB -0.652 28.822 29.460 0.023 0.000 1.114 16 W HN 0.372 nan 8.180 nan 0.000 0.596 17 N N 0.654 119.483 118.700 0.215 0.000 2.084 17 N HA -0.119 4.620 4.740 -0.000 0.000 0.190 17 N C 1.828 177.368 175.510 0.049 0.000 1.030 17 N CA 1.883 54.998 53.050 0.109 0.000 0.849 17 N CB -0.816 37.739 38.487 0.112 0.000 1.012 17 N HN 0.264 nan 8.380 nan 0.000 0.423 18 L N -1.142 120.118 121.223 0.062 0.000 2.599 18 L HA 0.242 4.582 4.340 -0.000 0.000 0.230 18 L C 1.076 177.944 176.870 -0.002 0.000 1.141 18 L CA 0.864 55.720 54.840 0.026 0.000 0.877 18 L CB -0.144 41.937 42.059 0.037 0.000 1.009 18 L HN -0.064 nan 8.230 nan 0.000 0.447 19 E N 1.033 121.226 120.200 -0.012 0.000 2.479 19 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 19 E C -0.095 176.410 176.600 -0.158 0.000 1.049 19 E CA -0.139 56.208 56.400 -0.089 0.000 0.870 19 E CB 0.095 29.708 29.700 -0.145 0.000 0.944 19 E HN 0.590 nan 8.360 nan 0.000 0.492 20 N N 1.607 120.228 118.700 -0.131 0.000 2.738 20 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 20 N C -1.020 174.297 175.510 -0.321 0.000 1.047 20 N CA 0.074 53.010 53.050 -0.190 0.000 0.707 20 N CB -0.268 38.121 38.487 -0.163 0.000 0.937 20 N HN 0.104 nan 8.380 nan 0.000 0.545 21 R N 0.231 120.531 120.500 -0.333 0.000 2.832 21 R HA 0.367 4.707 4.340 -0.000 0.000 0.271 21 R C -0.556 175.550 176.300 -0.324 0.000 0.996 21 R CA -0.628 55.196 56.100 -0.461 0.000 0.977 21 R CB 0.699 30.537 30.300 -0.769 0.000 1.168 21 R HN -0.001 nan 8.270 nan 0.000 0.482 22 F N 0.536 120.366 119.950 -0.199 0.000 2.467 22 F HA 0.092 4.619 4.527 -0.000 0.000 0.362 22 F C 1.393 177.253 175.800 0.100 0.000 1.090 22 F CA 0.370 58.226 58.000 -0.239 0.000 1.202 22 F CB 1.206 39.931 39.000 -0.459 0.000 1.113 22 F HN 0.488 nan 8.300 nan 0.000 0.541 23 S N 1.581 117.503 115.700 0.370 0.000 2.438 23 S HA 0.291 4.761 4.470 -0.000 0.000 0.220 23 S C 1.714 176.473 174.600 0.266 0.000 1.045 23 S CA 0.369 58.826 58.200 0.429 0.000 0.940 23 S CB -0.569 62.799 63.200 0.280 0.000 0.863 23 S HN 1.074 nan 8.310 nan 0.000 0.539 24 G N 1.411 110.386 108.800 0.292 0.000 2.629 24 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.313 24 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.313 24 G C 0.331 175.357 174.900 0.210 0.000 1.217 24 G CA 0.682 45.958 45.100 0.293 0.000 0.994 24 G HN 0.461 nan 8.290 nan 0.000 0.549 25 W N 0.933 122.068 121.300 -0.275 0.000 3.180 25 W HA 0.447 5.107 4.660 -0.000 0.000 0.254 25 W C 1.016 177.402 176.519 -0.223 0.000 1.318 25 W CA -0.243 56.932 57.345 -0.283 0.000 1.608 25 W CB -0.860 28.341 29.460 -0.431 0.000 1.124 25 W HN 0.431 nan 8.180 nan 0.000 0.694 26 Y N 2.025 122.235 120.300 -0.150 0.000 2.620 26 Y HA -0.044 4.506 4.550 -0.000 0.000 0.330 26 Y C 0.910 176.572 175.900 -0.397 0.000 1.186 26 Y CA 0.036 57.920 58.100 -0.360 0.000 1.467 26 Y CB 0.374 38.361 38.460 -0.788 0.000 1.262 26 Y HN -0.206 nan 8.280 nan 0.000 0.550 27 D N 5.393 125.085 120.400 -1.179 0.000 2.982 27 D HA 0.188 4.828 4.640 -0.000 0.000 0.238 27 D C -0.271 175.410 176.300 -1.032 0.000 1.168 27 D CA 0.198 53.662 54.000 -0.893 0.000 0.947 27 D CB -0.906 39.531 40.800 -0.604 0.000 1.147 27 D HN 0.677 nan 8.370 nan 0.000 0.450 28 A N 1.226 123.446 122.820 -1.000 0.000 2.498 28 A HA 0.170 4.490 4.320 -0.000 0.000 0.239 28 A C 0.641 177.997 177.584 -0.380 0.000 1.068 28 A CA -0.259 51.399 52.037 -0.632 0.000 0.766 28 A CB 0.418 19.149 19.000 -0.448 0.000 1.003 28 A HN 0.351 nan 8.150 nan 0.000 0.497 29 D N 0.763 121.015 120.400 -0.247 0.000 2.387 29 D HA 0.420 5.059 4.640 -0.000 0.000 0.251 29 D C 0.147 176.378 176.300 -0.114 0.000 1.141 29 D CA -0.256 53.636 54.000 -0.179 0.000 0.987 29 D CB 0.689 41.423 40.800 -0.110 0.000 1.116 29 D HN 0.437 nan 8.370 nan 0.000 0.491 30 L N 0.925 122.091 121.223 -0.094 0.000 2.452 30 L HA 0.105 4.445 4.340 -0.000 0.000 0.267 30 L C 1.086 177.975 176.870 0.031 0.000 1.188 30 L CA -0.250 54.570 54.840 -0.033 0.000 0.821 30 L CB 0.844 42.889 42.059 -0.023 0.000 1.102 30 L HN 0.399 nan 8.230 nan 0.000 0.470 31 S N 1.310 117.044 115.700 0.056 0.000 2.669 31 S HA 0.353 4.823 4.470 -0.000 0.000 0.270 31 S C -1.955 172.692 174.600 0.080 0.000 1.225 31 S CA -1.252 56.988 58.200 0.066 0.000 0.991 31 S CB 1.388 64.629 63.200 0.068 0.000 0.987 31 S HN 0.376 nan 8.310 nan 0.000 0.552 32 P HA -0.108 nan 4.420 nan 0.000 0.216 32 P C 1.606 178.951 177.300 0.074 0.000 1.153 32 P CA 2.152 65.282 63.100 0.050 0.000 0.858 32 P CB -0.262 31.448 31.700 0.017 0.000 0.789 33 A N -0.298 122.559 122.820 0.061 0.000 1.877 33 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 33 A C 2.517 180.146 177.584 0.075 0.000 1.186 33 A CA 2.148 54.221 52.037 0.059 0.000 0.620 33 A CB -1.912 17.116 19.000 0.046 0.000 0.822 33 A HN 0.283 nan 8.150 nan 0.000 0.443 34 G N -1.581 107.267 108.800 0.080 0.000 2.442 34 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 34 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 34 G C 1.631 176.579 174.900 0.080 0.000 1.141 34 G CA 1.274 46.418 45.100 0.074 0.000 0.763 34 G HN 0.681 nan 8.290 nan 0.000 0.554 35 H N 0.762 119.838 119.070 0.010 0.000 2.326 35 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 35 H C 2.480 177.815 175.328 0.011 0.000 1.081 35 H CA 1.844 57.896 56.048 0.007 0.000 1.334 35 H CB -0.064 29.704 29.762 0.009 0.000 1.385 35 H HN 0.346 nan 8.280 nan 0.000 0.504 36 E N 0.935 121.275 120.200 0.233 0.000 2.118 36 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 36 E C 2.313 178.966 176.600 0.088 0.000 0.992 36 E CA 1.293 57.784 56.400 0.151 0.000 0.804 36 E CB -0.098 29.653 29.700 0.084 0.000 0.741 36 E HN 0.576 nan 8.360 nan 0.000 0.458 37 E N -0.559 119.676 120.200 0.058 0.000 2.058 37 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 37 E C 1.991 178.590 176.600 -0.002 0.000 0.997 37 E CA 1.061 57.473 56.400 0.020 0.000 0.801 37 E CB -0.224 29.481 29.700 0.009 0.000 0.746 37 E HN 0.354 nan 8.360 nan 0.000 0.450 38 A N 1.433 124.240 122.820 -0.022 0.000 1.883 38 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 38 A C 2.032 179.600 177.584 -0.027 0.000 1.186 38 A CA 1.848 53.848 52.037 -0.061 0.000 0.624 38 A CB -0.457 18.458 19.000 -0.142 0.000 0.822 38 A HN 0.089 nan 8.150 nan 0.000 0.444 39 K N -0.582 119.829 120.400 0.017 0.000 2.074 39 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 39 K C 2.342 178.966 176.600 0.039 0.000 1.048 39 K CA 1.709 58.031 56.287 0.057 0.000 0.926 39 K CB -0.150 32.427 32.500 0.127 0.000 0.713 39 K HN 0.489 nan 8.250 nan 0.000 0.444 40 R N -0.773 119.746 120.500 0.030 0.000 2.070 40 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 40 R C 2.515 178.820 176.300 0.008 0.000 1.137 40 R CA 1.407 57.520 56.100 0.021 0.000 0.945 40 R CB -0.697 29.613 30.300 0.017 0.000 0.845 40 R HN 0.348 nan 8.270 nan 0.000 0.430 41 G N 0.174 108.968 108.800 -0.011 0.000 2.503 41 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 41 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 41 G C 1.470 176.364 174.900 -0.010 0.000 1.131 41 G CA 1.098 46.181 45.100 -0.028 0.000 0.756 41 G HN 0.487 nan 8.290 nan 0.000 0.572 42 G N -0.124 108.678 108.800 0.003 0.000 2.404 42 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 42 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 42 G C 1.765 176.690 174.900 0.043 0.000 1.174 42 G CA 1.153 46.269 45.100 0.027 0.000 0.780 42 G HN 0.474 nan 8.290 nan 0.000 0.537 43 Q N 0.200 120.023 119.800 0.038 0.000 2.096 43 Q HA 0.032 4.372 4.340 -0.000 0.000 0.204 43 Q C 2.854 178.882 176.000 0.046 0.000 0.982 43 Q CA 1.752 57.581 55.803 0.044 0.000 0.850 43 Q CB -0.355 28.406 28.738 0.039 0.000 0.901 43 Q HN 0.449 nan 8.270 nan 0.000 0.422 44 A N 0.056 122.896 122.820 0.033 0.000 1.865 44 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 44 A C 2.017 179.630 177.584 0.048 0.000 1.191 44 A CA 1.406 53.463 52.037 0.033 0.000 0.623 44 A CB -0.843 18.161 19.000 0.008 0.000 0.826 44 A HN 0.405 nan 8.150 nan 0.000 0.444 45 L N -1.070 120.174 121.223 0.036 0.000 2.083 45 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 45 L C 2.873 179.834 176.870 0.151 0.000 1.083 45 L CA 1.419 56.301 54.840 0.070 0.000 0.752 45 L CB -0.465 41.654 42.059 0.101 0.000 0.899 45 L HN 0.396 nan 8.230 nan 0.000 0.433 46 R N 0.445 121.011 120.500 0.110 0.000 2.073 46 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 46 R C 1.716 178.072 176.300 0.092 0.000 1.134 46 R CA 1.949 58.109 56.100 0.099 0.000 0.952 46 R CB -0.442 29.904 30.300 0.077 0.000 0.850 46 R HN 0.361 nan 8.270 nan 0.000 0.433 47 D N 0.261 120.711 120.400 0.084 0.000 2.144 47 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 47 D C 1.485 177.841 176.300 0.094 0.000 0.984 47 D CA 1.464 55.509 54.000 0.075 0.000 0.834 47 D CB -0.199 40.639 40.800 0.063 0.000 0.955 47 D HN 0.317 nan 8.370 nan 0.000 0.465 48 A N 0.097 123.005 122.820 0.147 0.000 2.235 48 A HA 0.329 4.649 4.320 -0.000 0.000 0.208 48 A C 1.692 179.372 177.584 0.159 0.000 1.172 48 A CA 0.983 53.144 52.037 0.206 0.000 0.786 48 A CB -0.524 18.712 19.000 0.394 0.000 0.804 48 A HN 0.241 nan 8.150 nan 0.000 0.479 49 G N -1.515 107.360 108.800 0.125 0.000 2.305 49 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.287 49 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.287 49 G C -0.101 174.788 174.900 -0.019 0.000 1.036 49 G CA 0.363 45.491 45.100 0.046 0.000 0.887 49 G HN 0.426 nan 8.290 nan 0.000 0.505 50 Y N 0.417 120.657 120.300 -0.100 0.000 2.397 50 Y HA 0.441 4.991 4.550 -0.000 0.000 0.335 50 Y C 1.156 176.839 175.900 -0.361 0.000 1.213 50 Y CA 0.079 58.020 58.100 -0.266 0.000 1.391 50 Y CB 0.755 39.020 38.460 -0.327 0.000 1.293 50 Y HN 0.364 nan 8.280 nan 0.000 0.557 51 E N 3.130 123.079 120.200 -0.418 0.000 2.248 51 E HA 0.428 4.777 4.350 -0.000 0.000 0.267 51 E C -1.530 174.779 176.600 -0.485 0.000 0.877 51 E CA -0.620 55.597 56.400 -0.306 0.000 0.759 51 E CB 1.874 31.503 29.700 -0.119 0.000 1.182 51 E HN 0.375 nan 8.360 nan 0.000 0.418 52 F N 0.524 120.482 119.950 0.013 0.000 2.618 52 F HA 0.346 4.873 4.527 -0.000 0.000 0.332 52 F C 1.050 176.807 175.800 -0.072 0.000 1.061 52 F CA -0.599 57.395 58.000 -0.010 0.000 0.974 52 F CB 1.557 40.539 39.000 -0.031 0.000 1.310 52 F HN 0.372 nan 8.300 nan 0.000 0.491 53 D N 0.318 120.815 120.400 0.162 0.000 2.473 53 D HA 0.259 4.899 4.640 -0.000 0.000 0.242 53 D C -0.342 175.949 176.300 -0.016 0.000 1.106 53 D CA 0.740 54.775 54.000 0.058 0.000 0.854 53 D CB 2.045 42.894 40.800 0.081 0.000 1.192 53 D HN 0.286 nan 8.370 nan 0.000 0.503 54 I N 0.544 121.099 120.570 -0.026 0.000 2.842 54 I HA 0.279 4.449 4.170 -0.000 0.000 0.297 54 I C -1.770 174.196 176.117 -0.253 0.000 1.380 54 I CA -0.499 60.696 61.300 -0.174 0.000 1.018 54 I CB 2.139 40.024 38.000 -0.192 0.000 1.311 54 I HN -0.147 nan 8.210 nan 0.000 0.439 55 C N 5.552 124.609 119.300 -0.405 0.000 2.561 55 C HA 0.700 5.160 4.460 -0.000 0.000 0.319 55 C C -0.879 173.805 174.990 -0.511 0.000 1.198 55 C CA -0.569 58.239 59.018 -0.350 0.000 1.665 55 C CB 1.197 28.788 27.740 -0.248 0.000 2.258 55 C HN 0.524 nan 8.230 nan 0.000 0.493 56 F N 0.876 120.811 119.950 -0.025 0.000 2.529 56 F HA 0.690 5.217 4.527 -0.000 0.000 0.320 56 F C 0.477 176.234 175.800 -0.072 0.000 1.118 56 F CA -0.223 57.785 58.000 0.013 0.000 0.915 56 F CB 2.183 41.263 39.000 0.134 0.000 1.161 56 F HN 0.584 nan 8.300 nan 0.000 0.445 57 T N 0.387 114.973 114.554 0.054 0.000 2.754 57 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 57 T C -0.323 174.305 174.700 -0.120 0.000 1.205 57 T CA -0.418 61.642 62.100 -0.067 0.000 1.009 57 T CB 1.254 70.049 68.868 -0.121 0.000 1.368 57 T HN 0.715 nan 8.240 nan 0.000 0.509 58 S N 0.044 115.669 115.700 -0.124 0.000 2.598 58 S HA 0.391 4.861 4.470 -0.000 0.000 0.267 58 S C 1.053 175.573 174.600 -0.133 0.000 1.189 58 S CA 0.239 58.373 58.200 -0.111 0.000 1.010 58 S CB 0.197 63.434 63.200 0.061 0.000 1.084 58 S HN 1.198 nan 8.310 nan 0.000 0.541 59 V N -2.030 117.797 119.914 -0.146 0.000 3.043 59 V HA 0.425 4.545 4.120 -0.000 0.000 0.357 59 V C -0.236 175.718 176.094 -0.233 0.000 1.372 59 V CA -0.463 61.726 62.300 -0.185 0.000 1.214 59 V CB -1.426 30.284 31.823 -0.189 0.000 1.224 59 V HN 0.666 nan 8.190 nan 0.000 0.507 60 Q N 0.533 120.215 119.800 -0.197 0.000 2.322 60 Q HA 0.464 4.804 4.340 -0.000 0.000 0.265 60 Q C 0.341 176.184 176.000 -0.262 0.000 0.985 60 Q CA -0.618 55.050 55.803 -0.225 0.000 0.849 60 Q CB 2.746 31.380 28.738 -0.173 0.000 1.274 60 Q HN 0.282 nan 8.270 nan 0.000 0.449 61 K N 1.954 122.161 120.400 -0.321 0.000 2.013 61 K HA -0.335 3.985 4.320 -0.000 0.000 0.225 61 K C 1.871 178.254 176.600 -0.363 0.000 1.056 61 K CA 2.486 58.558 56.287 -0.359 0.000 0.971 61 K CB -0.216 32.088 32.500 -0.326 0.000 0.731 61 K HN 0.630 nan 8.250 nan 0.000 0.450 62 R N 0.573 120.863 120.500 -0.351 0.000 2.153 62 R HA -0.202 4.138 4.340 -0.000 0.000 0.252 62 R C 2.180 178.249 176.300 -0.384 0.000 1.158 62 R CA 1.778 57.636 56.100 -0.405 0.000 0.975 62 R CB -0.584 29.345 30.300 -0.619 0.000 0.871 62 R HN 0.236 nan 8.270 nan 0.000 0.450 63 A N 1.636 124.242 122.820 -0.356 0.000 1.861 63 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 63 A C 2.319 179.708 177.584 -0.325 0.000 1.199 63 A CA 0.917 52.757 52.037 -0.328 0.000 0.613 63 A CB -0.322 18.423 19.000 -0.425 0.000 0.846 63 A HN 0.258 nan 8.150 nan 0.000 0.446 64 I N -0.474 119.862 120.570 -0.390 0.000 2.151 64 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 64 I C 2.726 178.410 176.117 -0.721 0.000 1.080 64 I CA 2.034 62.998 61.300 -0.560 0.000 1.339 64 I CB -0.347 37.243 38.000 -0.682 0.000 1.039 64 I HN 0.395 nan 8.210 nan 0.000 0.409 65 R N 0.554 120.681 120.500 -0.621 0.000 2.120 65 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 65 R C 2.209 178.345 176.300 -0.274 0.000 1.123 65 R CA 1.929 57.755 56.100 -0.456 0.000 0.975 65 R CB -0.257 29.850 30.300 -0.321 0.000 0.866 65 R HN 0.260 nan 8.270 nan 0.000 0.446 66 T N 1.648 116.046 114.554 -0.260 0.000 2.708 66 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 66 T C 1.684 176.301 174.700 -0.138 0.000 1.037 66 T CA 1.191 63.179 62.100 -0.187 0.000 1.146 66 T CB -0.188 68.595 68.868 -0.141 0.000 0.865 66 T HN 0.206 nan 8.240 nan 0.000 0.435 67 L N -0.512 120.620 121.223 -0.152 0.000 1.989 67 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 67 L C 2.428 179.343 176.870 0.075 0.000 1.071 67 L CA 1.911 56.703 54.840 -0.079 0.000 0.749 67 L CB -0.455 41.547 42.059 -0.095 0.000 0.890 67 L HN 0.392 nan 8.230 nan 0.000 0.431 68 W N 0.502 121.723 121.300 -0.132 0.000 2.318 68 W HA -0.199 4.461 4.660 -0.000 0.000 0.313 68 W C 2.738 179.197 176.519 -0.100 0.000 1.221 68 W CA 1.756 59.037 57.345 -0.107 0.000 1.266 68 W CB -1.641 27.765 29.460 -0.091 0.000 1.150 68 W HN 0.178 nan 8.180 nan 0.000 0.496 69 T N 0.571 115.192 114.554 0.113 0.000 2.720 69 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 69 T C 2.008 176.716 174.700 0.014 0.000 1.037 69 T CA 2.020 64.126 62.100 0.011 0.000 1.144 69 T CB -0.729 68.041 68.868 -0.163 0.000 0.864 69 T HN -0.105 nan 8.240 nan 0.000 0.444 70 V N 1.460 121.370 119.914 -0.007 0.000 2.261 70 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 70 V C 2.520 178.624 176.094 0.016 0.000 1.047 70 V CA 1.501 63.798 62.300 -0.006 0.000 1.015 70 V CB -0.694 31.102 31.823 -0.046 0.000 0.642 70 V HN 0.442 nan 8.190 nan 0.000 0.446 71 L N 0.107 121.331 121.223 0.002 0.000 2.043 71 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 71 L C 2.468 179.336 176.870 -0.004 0.000 1.075 71 L CA 2.013 56.842 54.840 -0.018 0.000 0.752 71 L CB -0.743 41.284 42.059 -0.053 0.000 0.891 71 L HN 0.422 nan 8.230 nan 0.000 0.432 72 D N 0.145 120.552 120.400 0.010 0.000 2.097 72 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 72 D C 2.157 178.480 176.300 0.037 0.000 0.989 72 D CA 1.531 55.542 54.000 0.017 0.000 0.827 72 D CB 0.135 40.953 40.800 0.029 0.000 0.966 72 D HN 0.237 nan 8.370 nan 0.000 0.456 73 A N 0.899 123.745 122.820 0.044 0.000 1.908 73 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 73 A C 2.320 179.941 177.584 0.062 0.000 1.181 73 A CA 1.664 53.732 52.037 0.052 0.000 0.627 73 A CB -0.900 18.130 19.000 0.050 0.000 0.818 73 A HN 0.550 nan 8.150 nan 0.000 0.445 74 I N -4.395 116.217 120.570 0.070 0.000 3.855 74 I HA 0.217 4.387 4.170 -0.000 0.000 0.327 74 I C 0.052 176.221 176.117 0.086 0.000 1.359 74 I CA 0.399 61.753 61.300 0.090 0.000 1.142 74 I CB -0.258 37.821 38.000 0.133 0.000 1.041 74 I HN 0.146 nan 8.210 nan 0.000 0.403 75 D N 2.884 123.329 120.400 0.074 0.000 2.735 75 D HA -0.258 4.382 4.640 -0.000 0.000 0.235 75 D C 0.114 176.490 176.300 0.126 0.000 1.175 75 D CA 1.050 55.109 54.000 0.099 0.000 0.683 75 D CB -0.835 40.035 40.800 0.117 0.000 1.008 75 D HN 0.792 nan 8.370 nan 0.000 0.416 76 Q N -0.231 119.565 119.800 -0.007 0.000 2.141 76 Q HA 0.271 4.610 4.340 -0.000 0.000 0.295 76 Q C 1.490 177.237 176.000 -0.422 0.000 0.870 76 Q CA -0.243 55.379 55.803 -0.303 0.000 1.096 76 Q CB 0.417 28.983 28.738 -0.287 0.000 1.288 76 Q HN 0.390 nan 8.270 nan 0.000 0.418 77 M N 0.063 119.569 119.600 -0.156 0.000 2.460 77 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 77 M C 1.342 177.581 176.300 -0.100 0.000 1.071 77 M CA 1.249 56.473 55.300 -0.128 0.000 1.096 77 M CB -0.144 32.416 32.600 -0.066 0.000 1.408 77 M HN 0.519 nan 8.290 nan 0.000 0.463 78 W N 0.429 121.709 121.300 -0.033 0.000 2.905 78 W HA 0.217 4.877 4.660 -0.000 0.000 0.251 78 W C 0.094 176.599 176.519 -0.022 0.000 1.305 78 W CA -0.230 57.095 57.345 -0.032 0.000 1.465 78 W CB -0.914 28.532 29.460 -0.023 0.000 1.122 78 W HN 0.033 nan 8.180 nan 0.000 0.659 79 L N 4.123 124.967 121.223 -0.631 0.000 2.483 79 L HA 0.077 4.417 4.340 -0.000 0.000 0.276 79 L C -1.337 175.416 176.870 -0.194 0.000 1.213 79 L CA -1.357 53.160 54.840 -0.540 0.000 0.843 79 L CB -0.083 41.624 42.059 -0.586 0.000 1.107 79 L HN -0.373 nan 8.230 nan 0.000 0.487 80 P HA 0.145 nan 4.420 nan 0.000 0.280 80 P C -0.955 176.246 177.300 -0.165 0.000 1.244 80 P CA -0.172 62.873 63.100 -0.090 0.000 0.784 80 P CB 1.594 33.259 31.700 -0.058 0.000 0.913 81 V N 2.409 122.246 119.914 -0.129 0.000 2.735 81 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 81 V C -1.063 174.955 176.094 -0.127 0.000 1.061 81 V CA -0.827 61.377 62.300 -0.159 0.000 0.913 81 V CB 2.263 34.048 31.823 -0.062 0.000 1.005 81 V HN 0.236 nan 8.190 nan 0.000 0.428 82 V N 6.267 126.072 119.914 -0.180 0.000 2.487 82 V HA 0.625 4.744 4.120 -0.000 0.000 0.298 82 V C 0.138 176.272 176.094 0.066 0.000 1.028 82 V CA -0.617 61.670 62.300 -0.021 0.000 0.860 82 V CB 1.715 33.564 31.823 0.043 0.000 0.991 82 V HN 1.029 nan 8.190 nan 0.000 0.427 83 R N 2.148 122.679 120.500 0.052 0.000 2.540 83 R HA 0.800 5.140 4.340 -0.000 0.000 0.287 83 R C -0.395 175.897 176.300 -0.012 0.000 0.980 83 R CA -0.475 55.621 56.100 -0.006 0.000 0.966 83 R CB 1.952 32.232 30.300 -0.033 0.000 1.106 83 R HN 0.684 nan 8.270 nan 0.000 0.480 84 T N 1.539 116.004 114.554 -0.149 0.000 3.193 84 T HA 0.146 4.496 4.350 -0.000 0.000 0.332 84 T C 0.368 174.901 174.700 -0.278 0.000 1.208 84 T CA -0.850 61.106 62.100 -0.240 0.000 1.080 84 T CB 0.626 69.100 68.868 -0.658 0.000 1.180 84 T HN 0.805 nan 8.240 nan 0.000 0.469 85 W N 5.087 126.303 121.300 -0.140 0.000 2.421 85 W HA -0.019 4.641 4.660 -0.000 0.000 0.270 85 W C 1.028 177.450 176.519 -0.161 0.000 1.233 85 W CA 0.233 57.478 57.345 -0.168 0.000 1.226 85 W CB -0.632 28.823 29.460 -0.009 0.000 1.121 85 W HN 0.683 nan 8.180 nan 0.000 0.579 86 R N 0.911 120.700 120.500 -1.185 0.000 2.293 86 R HA -0.002 4.338 4.340 -0.000 0.000 0.219 86 R C 1.902 177.882 176.300 -0.532 0.000 1.091 86 R CA 0.915 56.365 56.100 -1.082 0.000 1.004 86 R CB -0.263 29.431 30.300 -1.010 0.000 0.865 86 R HN 0.288 nan 8.270 nan 0.000 0.469 87 L N 0.298 121.245 121.223 -0.461 0.000 2.667 87 L HA 0.129 4.469 4.340 -0.000 0.000 0.232 87 L C -0.046 176.793 176.870 -0.050 0.000 1.138 87 L CA -0.472 54.221 54.840 -0.245 0.000 0.921 87 L CB -0.005 41.884 42.059 -0.284 0.000 1.180 87 L HN 0.050 nan 8.230 nan 0.000 0.487 88 N N 1.055 119.675 118.700 -0.133 0.000 2.307 88 N HA -0.045 4.695 4.740 -0.000 0.000 0.230 88 N C 0.285 175.698 175.510 -0.162 0.000 1.297 88 N CA 0.149 53.055 53.050 -0.240 0.000 0.884 88 N CB 0.383 38.521 38.487 -0.582 0.000 1.115 88 N HN 0.034 nan 8.380 nan 0.000 0.436 89 E N 0.626 120.505 120.200 -0.533 0.000 2.408 89 E HA -0.013 4.337 4.350 -0.000 0.000 0.259 89 E C -0.152 176.550 176.600 0.170 0.000 1.110 89 E CA -0.353 55.905 56.400 -0.237 0.000 0.929 89 E CB 0.546 30.041 29.700 -0.341 0.000 0.971 89 E HN 0.328 nan 8.360 nan 0.000 0.438 90 R N 3.018 123.617 120.500 0.166 0.000 2.537 90 R HA -0.031 4.309 4.340 -0.000 0.000 0.280 90 R C -0.706 175.683 176.300 0.148 0.000 1.058 90 R CA -0.091 56.092 56.100 0.138 0.000 1.057 90 R CB -0.009 30.279 30.300 -0.020 0.000 0.973 90 R HN 0.794 nan 8.270 nan 0.000 0.438 91 H N 3.439 122.427 119.070 -0.138 0.000 2.975 91 H HA -0.046 4.510 4.556 -0.000 0.000 0.303 91 H C -0.348 174.798 175.328 -0.303 0.000 1.023 91 H CA 0.128 55.935 56.048 -0.401 0.000 1.473 91 H CB 0.376 29.566 29.762 -0.953 0.000 1.498 91 H HN 0.593 nan 8.280 nan 0.000 0.549 92 Y N 4.481 124.780 120.300 -0.003 0.000 2.495 92 Y HA 0.114 4.664 4.550 -0.000 0.000 0.293 92 Y C 1.618 177.444 175.900 -0.123 0.000 1.186 92 Y CA 0.651 58.698 58.100 -0.088 0.000 1.266 92 Y CB -0.103 38.294 38.460 -0.105 0.000 1.101 92 Y HN 1.095 nan 8.280 nan 0.000 0.517 93 G N 0.542 109.463 108.800 0.201 0.000 2.602 93 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.306 93 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.306 93 G C 1.560 176.417 174.900 -0.071 0.000 1.301 93 G CA 0.173 45.247 45.100 -0.043 0.000 0.974 93 G HN 0.559 nan 8.290 nan 0.000 0.547 94 G N -0.540 108.198 108.800 -0.103 0.000 2.499 94 G HA2 0.013 3.973 3.960 -0.000 0.000 0.221 94 G HA3 0.013 3.973 3.960 -0.000 0.000 0.221 94 G C 1.836 176.800 174.900 0.106 0.000 1.109 94 G CA 1.351 46.492 45.100 0.068 0.000 0.749 94 G HN 0.726 nan 8.290 nan 0.000 0.568 95 L N 0.822 121.973 121.223 -0.119 0.000 2.362 95 L HA 0.008 4.348 4.340 -0.000 0.000 0.219 95 L C 1.207 178.125 176.870 0.080 0.000 1.134 95 L CA 0.090 54.833 54.840 -0.162 0.000 0.807 95 L CB -0.843 40.840 42.059 -0.628 0.000 0.927 95 L HN 0.009 nan 8.230 nan 0.000 0.447 96 T N 0.612 115.248 114.554 0.137 0.000 2.866 96 T HA 0.191 4.541 4.350 -0.000 0.000 0.293 96 T C 1.254 176.085 174.700 0.218 0.000 1.005 96 T CA 0.962 63.172 62.100 0.183 0.000 1.162 96 T CB 0.753 69.652 68.868 0.052 0.000 0.968 96 T HN 0.613 nan 8.240 nan 0.000 0.530 97 G N 2.656 111.475 108.800 0.030 0.000 2.284 97 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.247 97 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.247 97 G C 0.223 174.958 174.900 -0.275 0.000 1.012 97 G CA -0.114 44.747 45.100 -0.398 0.000 0.618 97 G HN 0.686 nan 8.290 nan 0.000 0.521 98 L N 1.207 122.435 121.223 0.009 0.000 2.467 98 L HA 0.257 4.597 4.340 -0.000 0.000 0.270 98 L C 0.969 177.792 176.870 -0.077 0.000 1.205 98 L CA -0.577 54.286 54.840 0.039 0.000 0.828 98 L CB 0.421 42.604 42.059 0.206 0.000 1.101 98 L HN 0.324 nan 8.230 nan 0.000 0.479 99 N N 1.787 120.423 118.700 -0.108 0.000 2.470 99 N HA 0.018 4.758 4.740 -0.000 0.000 0.268 99 N C 0.573 175.976 175.510 -0.178 0.000 1.136 99 N CA -0.059 52.875 53.050 -0.195 0.000 0.961 99 N CB 1.170 39.574 38.487 -0.139 0.000 1.067 99 N HN 0.555 nan 8.380 nan 0.000 0.468 100 K N 2.880 123.030 120.400 -0.416 0.000 2.063 100 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 100 K C 1.788 178.331 176.600 -0.095 0.000 1.048 100 K CA 1.799 57.827 56.287 -0.431 0.000 0.928 100 K CB -0.124 31.994 32.500 -0.636 0.000 0.713 100 K HN 0.654 nan 8.250 nan 0.000 0.442 101 A N 1.898 124.661 122.820 -0.094 0.000 1.877 101 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 101 A C 1.946 179.542 177.584 0.019 0.000 1.186 101 A CA 1.600 53.621 52.037 -0.027 0.000 0.620 101 A CB -0.402 18.573 19.000 -0.042 0.000 0.822 101 A HN 0.335 nan 8.150 nan 0.000 0.443 102 E N -0.780 119.428 120.200 0.014 0.000 2.072 102 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 102 E C 2.023 178.694 176.600 0.119 0.000 0.985 102 E CA 1.496 57.923 56.400 0.045 0.000 0.801 102 E CB -0.444 29.270 29.700 0.024 0.000 0.750 102 E HN 0.579 nan 8.360 nan 0.000 0.452 103 T N 1.228 115.896 114.554 0.191 0.000 2.746 103 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 103 T C 2.057 176.958 174.700 0.336 0.000 1.039 103 T CA 1.252 63.569 62.100 0.361 0.000 1.142 103 T CB -0.214 68.951 68.868 0.495 0.000 0.866 103 T HN 0.265 nan 8.240 nan 0.000 0.444 104 A N 1.308 124.265 122.820 0.228 0.000 1.933 104 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 104 A C 2.606 180.263 177.584 0.122 0.000 1.175 104 A CA 1.776 53.914 52.037 0.169 0.000 0.628 104 A CB -0.991 18.077 19.000 0.113 0.000 0.814 104 A HN 0.510 nan 8.150 nan 0.000 0.444 105 A N -0.460 122.417 122.820 0.096 0.000 1.854 105 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 105 A C 2.050 179.660 177.584 0.043 0.000 1.192 105 A CA 1.698 53.768 52.037 0.055 0.000 0.611 105 A CB -0.314 18.706 19.000 0.034 0.000 0.832 105 A HN 0.333 nan 8.150 nan 0.000 0.442 106 K N -1.431 118.998 120.400 0.048 0.000 2.522 106 K HA -0.026 4.294 4.320 -0.000 0.000 0.194 106 K C 0.263 176.760 176.600 -0.171 0.000 1.026 106 K CA 0.434 56.692 56.287 -0.048 0.000 1.119 106 K CB -0.222 32.242 32.500 -0.060 0.000 0.856 106 K HN 0.669 nan 8.250 nan 0.000 0.513 107 H N -1.466 117.648 119.070 0.074 0.000 3.899 107 H HA 0.141 4.697 4.556 -0.000 0.000 0.260 107 H C 0.067 175.381 175.328 -0.023 0.000 1.122 107 H CA 0.714 56.795 56.048 0.056 0.000 1.165 107 H CB 1.358 31.205 29.762 0.142 0.000 1.503 107 H HN 0.308 nan 8.280 nan 0.000 0.671 108 G N 2.375 111.235 108.800 0.099 0.000 3.338 108 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 108 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 108 G C 0.601 175.508 174.900 0.012 0.000 1.053 108 G CA -0.031 45.087 45.100 0.030 0.000 0.852 108 G HN 0.141 nan 8.290 nan 0.000 0.545 109 E N 1.012 121.224 120.200 0.020 0.000 2.147 109 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 109 E C 2.852 179.439 176.600 -0.021 0.000 1.005 109 E CA 1.988 58.400 56.400 0.019 0.000 0.810 109 E CB -0.212 29.501 29.700 0.022 0.000 0.736 109 E HN 1.073 nan 8.360 nan 0.000 0.460 110 A N 1.333 124.127 122.820 -0.043 0.000 1.892 110 A HA -0.302 4.017 4.320 -0.000 0.000 0.218 110 A C 2.212 179.705 177.584 -0.151 0.000 1.188 110 A CA 2.213 54.207 52.037 -0.073 0.000 0.631 110 A CB -0.590 18.371 19.000 -0.065 0.000 0.822 110 A HN 0.207 nan 8.150 nan 0.000 0.447 111 Q N -0.134 119.532 119.800 -0.224 0.000 2.016 111 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 111 Q C 1.862 177.468 176.000 -0.657 0.000 0.978 111 Q CA 2.340 57.846 55.803 -0.495 0.000 0.833 111 Q CB -0.757 27.657 28.738 -0.541 0.000 0.895 111 Q HN 0.309 nan 8.270 nan 0.000 0.427 112 V N 1.100 120.813 119.914 -0.335 0.000 2.469 112 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 112 V C 2.654 178.788 176.094 0.067 0.000 1.064 112 V CA 2.495 64.787 62.300 -0.013 0.000 1.066 112 V CB -1.496 30.454 31.823 0.210 0.000 0.667 112 V HN 0.600 nan 8.190 nan 0.000 0.461 113 K N 0.009 120.409 120.400 -0.000 0.000 2.097 113 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 113 K C 1.906 178.520 176.600 0.023 0.000 1.049 113 K CA 1.773 58.085 56.287 0.041 0.000 0.933 113 K CB -0.609 31.900 32.500 0.015 0.000 0.717 113 K HN 0.391 nan 8.250 nan 0.000 0.442 114 I N -0.423 120.093 120.570 -0.091 0.000 2.142 114 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 114 I C 2.490 178.636 176.117 0.050 0.000 1.078 114 I CA 1.215 62.462 61.300 -0.087 0.000 1.343 114 I CB -1.160 36.691 38.000 -0.247 0.000 1.046 114 I HN 0.475 nan 8.210 nan 0.000 0.405 115 W N 1.679 122.977 121.300 -0.005 0.000 2.355 115 W HA -0.120 4.540 4.660 -0.000 0.000 0.309 115 W C 2.760 179.284 176.519 0.010 0.000 1.206 115 W CA 0.738 58.063 57.345 -0.035 0.000 1.284 115 W CB -1.104 28.317 29.460 -0.065 0.000 1.145 115 W HN 0.227 nan 8.180 nan 0.000 0.502 116 R N -0.063 120.646 120.500 0.348 0.000 2.240 116 R HA 0.019 4.359 4.340 -0.000 0.000 0.203 116 R C 1.773 178.205 176.300 0.220 0.000 1.011 116 R CA 0.820 57.124 56.100 0.341 0.000 1.007 116 R CB -0.038 30.502 30.300 0.399 0.000 0.911 116 R HN 0.250 nan 8.270 nan 0.000 0.468 117 R N -0.211 120.384 120.500 0.159 0.000 2.513 117 R HA 0.120 4.460 4.340 -0.000 0.000 0.245 117 R C 0.648 177.014 176.300 0.110 0.000 0.908 117 R CA 0.111 56.286 56.100 0.125 0.000 1.023 117 R CB 0.472 30.838 30.300 0.110 0.000 1.338 117 R HN -0.015 nan 8.270 nan 0.000 0.575 118 S N 0.265 116.023 115.700 0.097 0.000 2.566 118 S HA -0.075 4.395 4.470 -0.000 0.000 0.280 118 S C 0.777 175.449 174.600 0.119 0.000 1.343 118 S CA -0.420 57.839 58.200 0.099 0.000 1.036 118 S CB 0.670 63.914 63.200 0.073 0.000 0.866 118 S HN 0.302 nan 8.310 nan 0.000 0.526 119 Y N 2.221 122.530 120.300 0.016 0.000 2.243 119 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 119 Y C 1.379 177.279 175.900 -0.001 0.000 1.124 119 Y CA 1.919 60.024 58.100 0.008 0.000 1.159 119 Y CB 0.007 38.471 38.460 0.007 0.000 1.008 119 Y HN 0.877 nan 8.280 nan 0.000 0.527 120 D N -1.457 118.973 120.400 0.050 0.000 2.535 120 D HA 0.162 4.802 4.640 -0.000 0.000 0.229 120 D C -0.835 175.452 176.300 -0.021 0.000 1.238 120 D CA 0.116 54.092 54.000 -0.039 0.000 0.824 120 D CB -0.389 40.455 40.800 0.073 0.000 1.045 120 D HN 0.003 nan 8.370 nan 0.000 0.500 121 V N 3.035 122.952 119.914 0.006 0.000 2.318 121 V HA 0.363 4.483 4.120 -0.000 0.000 0.271 121 V C -2.044 174.067 176.094 0.029 0.000 1.030 121 V CA -1.448 60.874 62.300 0.037 0.000 0.844 121 V CB 1.123 32.994 31.823 0.080 0.000 1.015 121 V HN 0.115 nan 8.190 nan 0.000 0.460 122 P HA 0.320 nan 4.420 nan 0.000 0.274 122 P C -2.597 174.627 177.300 -0.126 0.000 1.231 122 P CA -1.484 61.546 63.100 -0.117 0.000 0.790 122 P CB 0.776 32.385 31.700 -0.151 0.000 0.951 123 P HA 0.293 nan 4.420 nan 0.000 0.275 123 P C -2.576 174.414 177.300 -0.517 0.000 1.266 123 P CA -1.931 60.737 63.100 -0.720 0.000 0.793 123 P CB -1.199 30.040 31.700 -0.767 0.000 1.074 124 P HA 0.154 nan 4.420 nan 0.000 0.266 124 P C -2.278 174.871 177.300 -0.252 0.000 1.195 124 P CA -0.445 62.464 63.100 -0.317 0.000 0.768 124 P CB -1.197 30.316 31.700 -0.311 0.000 0.838 125 P HA 0.121 nan 4.420 nan 0.000 0.269 125 P C -0.326 176.909 177.300 -0.110 0.000 1.215 125 P CA 0.043 63.041 63.100 -0.171 0.000 0.780 125 P CB 0.317 31.939 31.700 -0.130 0.000 0.898 126 M N 2.824 122.355 119.600 -0.114 0.000 2.135 126 M HA 0.108 4.587 4.480 -0.000 0.000 0.345 126 M C 0.024 176.372 176.300 0.079 0.000 1.340 126 M CA -0.194 55.097 55.300 -0.015 0.000 1.162 126 M CB 0.106 32.684 32.600 -0.036 0.000 1.570 126 M HN 0.225 nan 8.290 nan 0.000 0.454 127 E N 5.458 125.707 120.200 0.081 0.000 2.390 127 E HA 0.138 4.488 4.350 -0.000 0.000 0.261 127 E C -2.027 174.471 176.600 -0.170 0.000 1.076 127 E CA -1.731 54.653 56.400 -0.027 0.000 0.905 127 E CB 0.290 29.978 29.700 -0.020 0.000 0.984 127 E HN 0.500 nan 8.360 nan 0.000 0.427 128 P HA -0.161 nan 4.420 nan 0.000 0.222 128 P C 0.540 177.554 177.300 -0.478 0.000 1.142 128 P CA 1.271 63.646 63.100 -1.209 0.000 0.788 128 P CB 0.191 31.393 31.700 -0.829 0.000 0.767 129 D N -3.405 116.882 120.400 -0.188 0.000 2.340 129 D HA -0.070 4.570 4.640 -0.000 0.000 0.217 129 D C 0.469 176.787 176.300 0.030 0.000 1.081 129 D CA -0.126 53.837 54.000 -0.062 0.000 0.842 129 D CB -0.862 39.902 40.800 -0.060 0.000 0.934 129 D HN 0.213 nan 8.370 nan 0.000 0.511 130 H N 1.891 120.975 119.070 0.024 0.000 2.815 130 H HA 0.083 4.639 4.556 -0.000 0.000 0.350 130 H C -1.545 173.849 175.328 0.111 0.000 1.080 130 H CA -0.971 55.142 56.048 0.107 0.000 1.433 130 H CB 1.735 31.612 29.762 0.192 0.000 1.432 130 H HN -0.201 nan 8.280 nan 0.000 0.592 131 P HA -0.140 nan 4.420 nan 0.000 0.220 131 P C 0.123 177.282 177.300 -0.235 0.000 1.144 131 P CA 1.434 64.423 63.100 -0.185 0.000 0.800 131 P CB 0.004 31.492 31.700 -0.354 0.000 0.772 132 F N -5.125 115.174 119.950 0.581 0.000 2.698 132 F HA 0.245 4.772 4.527 -0.000 0.000 0.304 132 F C 1.723 177.690 175.800 0.278 0.000 1.108 132 F CA -0.707 57.518 58.000 0.376 0.000 1.263 132 F CB -0.499 38.708 39.000 0.346 0.000 1.013 132 F HN -0.190 nan 8.300 nan 0.000 0.532 133 Y N 1.172 121.653 120.300 0.302 0.000 2.030 133 Y HA -0.338 4.212 4.550 -0.000 0.000 0.274 133 Y C 2.449 178.444 175.900 0.159 0.000 1.153 133 Y CA 2.294 60.501 58.100 0.177 0.000 1.115 133 Y CB -0.572 37.970 38.460 0.137 0.000 0.969 133 Y HN -0.006 nan 8.280 nan 0.000 0.488 134 S N 0.640 116.431 115.700 0.150 0.000 2.356 134 S HA -0.246 4.223 4.470 -0.000 0.000 0.223 134 S C 1.980 176.618 174.600 0.063 0.000 1.032 134 S CA 1.209 59.435 58.200 0.043 0.000 1.005 134 S CB -0.761 62.515 63.200 0.127 0.000 0.867 134 S HN 0.641 nan 8.310 nan 0.000 0.449 135 N N 1.184 119.980 118.700 0.160 0.000 2.137 135 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 135 N C 1.353 176.989 175.510 0.209 0.000 1.017 135 N CA 1.438 54.620 53.050 0.221 0.000 0.859 135 N CB -0.089 38.646 38.487 0.414 0.000 1.002 135 N HN 0.291 nan 8.380 nan 0.000 0.428 136 I N 0.432 121.125 120.570 0.206 0.000 3.313 136 I HA -0.097 4.073 4.170 -0.000 0.000 0.233 136 I C 2.640 178.879 176.117 0.203 0.000 1.050 136 I CA 0.997 62.436 61.300 0.232 0.000 1.499 136 I CB -1.700 36.401 38.000 0.169 0.000 1.373 136 I HN 0.171 nan 8.210 nan 0.000 0.458 137 S N 1.169 116.846 115.700 -0.039 0.000 2.383 137 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 137 S C 1.532 176.069 174.600 -0.106 0.000 1.030 137 S CA 1.072 59.176 58.200 -0.160 0.000 1.002 137 S CB -0.331 62.552 63.200 -0.528 0.000 0.829 137 S HN 0.263 nan 8.310 nan 0.000 0.467 138 K N 1.881 122.194 120.400 -0.144 0.000 2.437 138 K HA 0.264 4.584 4.320 -0.000 0.000 0.198 138 K C -0.110 176.499 176.600 0.015 0.000 1.024 138 K CA -0.098 56.154 56.287 -0.058 0.000 1.148 138 K CB -0.462 32.005 32.500 -0.054 0.000 0.860 138 K HN 0.498 nan 8.250 nan 0.000 0.515 139 D N 1.669 122.113 120.400 0.073 0.000 2.383 139 D HA -0.006 4.634 4.640 -0.000 0.000 0.252 139 D C 1.192 177.465 176.300 -0.045 0.000 1.166 139 D CA 0.072 54.085 54.000 0.022 0.000 0.879 139 D CB 0.840 41.657 40.800 0.029 0.000 1.164 139 D HN -0.022 nan 8.370 nan 0.000 0.462 140 R N 3.965 124.423 120.500 -0.070 0.000 2.153 140 R HA -0.254 4.086 4.340 -0.000 0.000 0.252 140 R C 2.080 178.293 176.300 -0.145 0.000 1.158 140 R CA 1.588 57.641 56.100 -0.080 0.000 0.975 140 R CB -0.081 30.176 30.300 -0.072 0.000 0.871 140 R HN 0.551 nan 8.270 nan 0.000 0.450 141 R N -0.457 119.874 120.500 -0.281 0.000 2.140 141 R HA -0.212 4.128 4.340 -0.000 0.000 0.250 141 R C 0.856 176.851 176.300 -0.508 0.000 1.150 141 R CA 2.190 57.996 56.100 -0.490 0.000 0.966 141 R CB -0.248 29.552 30.300 -0.834 0.000 0.869 141 R HN 0.335 nan 8.270 nan 0.000 0.445 142 Y N -0.780 119.473 120.300 -0.079 0.000 2.571 142 Y HA 0.374 4.923 4.550 -0.000 0.000 0.275 142 Y C 1.586 177.415 175.900 -0.120 0.000 1.179 142 Y CA -0.088 57.935 58.100 -0.127 0.000 1.242 142 Y CB 0.029 38.437 38.460 -0.087 0.000 1.126 142 Y HN 0.144 nan 8.280 nan 0.000 0.524 143 A N 0.107 122.929 122.820 0.003 0.000 1.948 143 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 143 A C 1.649 179.229 177.584 -0.007 0.000 1.177 143 A CA 2.154 54.189 52.037 -0.002 0.000 0.636 143 A CB -0.353 18.639 19.000 -0.014 0.000 0.815 143 A HN 0.315 nan 8.150 nan 0.000 0.449 144 D N -0.232 120.165 120.400 -0.006 0.000 2.349 144 D HA 0.106 4.746 4.640 -0.000 0.000 0.224 144 D C 0.121 176.411 176.300 -0.016 0.000 1.029 144 D CA 0.072 54.076 54.000 0.006 0.000 0.879 144 D CB -0.042 40.783 40.800 0.041 0.000 0.906 144 D HN 0.235 nan 8.370 nan 0.000 0.528 145 L N 2.201 123.371 121.223 -0.087 0.000 2.360 145 L HA 0.082 4.422 4.340 -0.000 0.000 0.276 145 L C 1.494 178.305 176.870 -0.099 0.000 1.121 145 L CA 0.190 54.918 54.840 -0.185 0.000 0.845 145 L CB 0.705 42.542 42.059 -0.369 0.000 1.143 145 L HN 0.030 nan 8.230 nan 0.000 0.452 146 T N -0.321 114.198 114.554 -0.058 0.000 2.680 146 T HA -0.020 4.330 4.350 -0.000 0.000 0.314 146 T C 1.119 175.784 174.700 -0.059 0.000 1.045 146 T CA -0.386 61.696 62.100 -0.030 0.000 1.025 146 T CB 1.085 69.954 68.868 0.002 0.000 1.000 146 T HN 0.545 nan 8.240 nan 0.000 0.535 147 E N 0.306 120.482 120.200 -0.041 0.000 2.153 147 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 147 E C 1.711 178.272 176.600 -0.066 0.000 0.988 147 E CA 1.522 57.891 56.400 -0.051 0.000 0.811 147 E CB -0.435 29.247 29.700 -0.030 0.000 0.746 147 E HN 0.689 nan 8.360 nan 0.000 0.466 148 D N -0.096 120.276 120.400 -0.047 0.000 2.149 148 D HA -0.132 4.507 4.640 -0.000 0.000 0.201 148 D C 1.848 178.115 176.300 -0.056 0.000 0.972 148 D CA 0.773 54.747 54.000 -0.043 0.000 0.835 148 D CB -0.116 40.677 40.800 -0.012 0.000 0.966 148 D HN 0.397 nan 8.370 nan 0.000 0.476 149 Q N 0.088 119.853 119.800 -0.059 0.000 2.046 149 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 149 Q C 1.017 176.870 176.000 -0.245 0.000 0.975 149 Q CA 0.295 56.050 55.803 -0.080 0.000 0.836 149 Q CB 0.103 28.778 28.738 -0.106 0.000 0.896 149 Q HN 0.177 nan 8.270 nan 0.000 0.428 150 L N 3.909 124.953 121.223 -0.299 0.000 2.597 150 L HA 0.113 4.453 4.340 -0.000 0.000 0.271 150 L C -2.174 174.477 176.870 -0.365 0.000 1.157 150 L CA -0.865 53.759 54.840 -0.360 0.000 0.928 150 L CB 0.027 41.930 42.059 -0.260 0.000 1.216 150 L HN 0.045 nan 8.230 nan 0.000 0.481 151 P HA 0.230 nan 4.420 nan 0.000 0.282 151 P C -0.164 176.663 177.300 -0.789 0.000 1.259 151 P CA -0.418 62.345 63.100 -0.562 0.000 0.826 151 P CB 1.213 32.572 31.700 -0.569 0.000 1.064 152 S N -0.724 114.556 115.700 -0.699 0.000 2.540 152 S HA 0.287 4.757 4.470 -0.000 0.000 0.222 152 S C 0.580 174.630 174.600 -0.916 0.000 1.008 152 S CA -0.082 57.694 58.200 -0.706 0.000 0.939 152 S CB -1.139 61.866 63.200 -0.325 0.000 0.865 152 S HN 0.808 nan 8.310 nan 0.000 0.499 153 C N -0.617 118.157 119.300 -0.877 0.000 3.099 153 C HA 0.743 5.203 4.460 -0.000 0.000 0.357 153 C C -1.793 172.932 174.990 -0.441 0.000 1.171 153 C CA -0.990 57.663 59.018 -0.609 0.000 1.129 153 C CB 0.525 28.028 27.740 -0.395 0.000 1.420 153 C HN 0.431 nan 8.230 nan 0.000 0.510 154 E N 1.031 121.024 120.200 -0.345 0.000 2.331 154 E HA 0.667 5.017 4.350 -0.000 0.000 0.275 154 E C -0.673 175.765 176.600 -0.269 0.000 0.895 154 E CA -0.325 55.916 56.400 -0.265 0.000 0.753 154 E CB 2.613 32.193 29.700 -0.200 0.000 1.216 154 E HN 0.997 nan 8.360 nan 0.000 0.434 155 S N 1.247 116.809 115.700 -0.229 0.000 2.687 155 S HA 0.230 4.700 4.470 -0.000 0.000 0.283 155 S C 0.880 175.316 174.600 -0.273 0.000 1.170 155 S CA -0.738 57.318 58.200 -0.240 0.000 1.008 155 S CB 1.289 64.360 63.200 -0.215 0.000 1.026 155 S HN 0.551 nan 8.310 nan 0.000 0.541 156 L N 1.297 122.336 121.223 -0.306 0.000 2.043 156 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 156 L C 2.444 179.046 176.870 -0.447 0.000 1.075 156 L CA 1.999 56.654 54.840 -0.307 0.000 0.752 156 L CB -0.936 40.968 42.059 -0.260 0.000 0.891 156 L HN 0.961 nan 8.230 nan 0.000 0.432 157 K N -0.893 119.054 120.400 -0.756 0.000 2.097 157 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 157 K C 1.659 178.104 176.600 -0.259 0.000 1.049 157 K CA 1.694 57.582 56.287 -0.664 0.000 0.933 157 K CB -0.125 32.005 32.500 -0.616 0.000 0.717 157 K HN 0.434 nan 8.250 nan 0.000 0.442 158 D N 0.047 120.316 120.400 -0.218 0.000 2.077 158 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 158 D C 1.858 178.112 176.300 -0.076 0.000 0.986 158 D CA 1.769 55.694 54.000 -0.124 0.000 0.829 158 D CB -0.677 40.041 40.800 -0.136 0.000 0.983 158 D HN 0.233 nan 8.370 nan 0.000 0.453 159 T N 2.031 116.536 114.554 -0.082 0.000 2.592 159 T HA -0.202 4.147 4.350 -0.000 0.000 0.267 159 T C 2.259 176.945 174.700 -0.023 0.000 1.060 159 T CA 1.158 63.247 62.100 -0.019 0.000 1.167 159 T CB -0.563 68.294 68.868 -0.020 0.000 0.863 159 T HN 0.165 nan 8.240 nan 0.000 0.431 160 I N 1.723 122.263 120.570 -0.050 0.000 2.113 160 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 160 I C 3.041 179.144 176.117 -0.024 0.000 1.064 160 I CA 1.506 62.786 61.300 -0.033 0.000 1.320 160 I CB -0.725 37.267 38.000 -0.015 0.000 1.028 160 I HN 0.253 nan 8.210 nan 0.000 0.406 161 A N 1.440 124.250 122.820 -0.017 0.000 1.986 161 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 161 A C 2.138 179.727 177.584 0.007 0.000 1.171 161 A CA 2.388 54.425 52.037 0.001 0.000 0.640 161 A CB -0.578 18.425 19.000 0.005 0.000 0.811 161 A HN 0.593 nan 8.150 nan 0.000 0.451 162 R N -1.069 119.435 120.500 0.006 0.000 2.312 162 R HA 0.541 4.881 4.340 -0.000 0.000 0.205 162 R C 1.493 177.726 176.300 -0.112 0.000 0.904 162 R CA 1.140 57.235 56.100 -0.009 0.000 1.052 162 R CB -0.801 29.549 30.300 0.083 0.000 1.014 162 R HN 0.224 nan 8.270 nan 0.000 0.503 163 A N 1.100 123.875 122.820 -0.075 0.000 1.956 163 A HA 0.233 4.553 4.320 -0.000 0.000 0.212 163 A C 1.868 179.462 177.584 0.017 0.000 1.188 163 A CA 0.334 52.323 52.037 -0.081 0.000 0.675 163 A CB -0.158 18.802 19.000 -0.066 0.000 0.845 163 A HN 0.181 nan 8.150 nan 0.000 0.455 164 L N -0.102 121.119 121.223 -0.003 0.000 2.083 164 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 164 L C -0.641 176.268 176.870 0.064 0.000 1.083 164 L CA 1.981 56.828 54.840 0.011 0.000 0.752 164 L CB -2.109 39.891 42.059 -0.098 0.000 0.899 164 L HN 0.213 nan 8.230 nan 0.000 0.433 165 P HA -0.207 nan 4.420 nan 0.000 0.219 165 P C 1.660 178.966 177.300 0.009 0.000 1.146 165 P CA 1.264 64.376 63.100 0.019 0.000 0.808 165 P CB -0.062 31.654 31.700 0.027 0.000 0.779 166 F N -0.974 118.915 119.950 -0.101 0.000 2.149 166 F HA -0.072 4.455 4.527 -0.000 0.000 0.294 166 F C 2.299 178.005 175.800 -0.157 0.000 1.095 166 F CA 0.984 58.898 58.000 -0.143 0.000 1.276 166 F CB -0.737 38.149 39.000 -0.190 0.000 1.023 166 F HN -0.059 nan 8.300 nan 0.000 0.480 167 W N 2.098 123.366 121.300 -0.053 0.000 2.318 167 W HA -0.292 4.368 4.660 -0.000 0.000 0.313 167 W C 1.641 178.012 176.519 -0.246 0.000 1.221 167 W CA 2.134 59.378 57.345 -0.169 0.000 1.266 167 W CB -0.806 28.562 29.460 -0.154 0.000 1.150 167 W HN 0.096 nan 8.180 nan 0.000 0.496 168 N N 0.565 119.136 118.700 -0.214 0.000 2.109 168 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 168 N C 1.625 176.944 175.510 -0.318 0.000 1.034 168 N CA 1.951 54.839 53.050 -0.271 0.000 0.846 168 N CB -0.855 37.595 38.487 -0.061 0.000 1.010 168 N HN 0.384 nan 8.380 nan 0.000 0.425 169 E N 0.404 120.440 120.200 -0.274 0.000 2.106 169 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 169 E C 1.322 177.688 176.600 -0.389 0.000 0.984 169 E CA 0.840 57.078 56.400 -0.271 0.000 0.806 169 E CB 0.191 29.773 29.700 -0.196 0.000 0.750 169 E HN 0.343 nan 8.360 nan 0.000 0.458 170 E N -0.124 119.684 120.200 -0.655 0.000 2.256 170 E HA 0.081 4.431 4.350 -0.000 0.000 0.198 170 E C 2.194 178.365 176.600 -0.715 0.000 0.908 170 E CA 0.260 56.203 56.400 -0.761 0.000 0.915 170 E CB 0.134 28.970 29.700 -1.441 0.000 0.890 170 E HN 0.236 nan 8.360 nan 0.000 0.484 171 I N 0.965 120.960 120.570 -0.957 0.000 2.206 171 I HA -0.152 4.018 4.170 -0.000 0.000 0.239 171 I C 2.441 178.115 176.117 -0.739 0.000 1.078 171 I CA 0.493 61.227 61.300 -0.943 0.000 1.367 171 I CB -0.397 36.991 38.000 -1.021 0.000 1.078 171 I HN -0.137 nan 8.210 nan 0.000 0.413 172 V N 1.858 121.194 119.914 -0.963 0.000 2.250 172 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 172 V C -0.195 175.707 176.094 -0.320 0.000 1.065 172 V CA 2.530 64.421 62.300 -0.681 0.000 1.039 172 V CB -2.062 29.413 31.823 -0.581 0.000 0.647 172 V HN 0.291 nan 8.190 nan 0.000 0.446 173 P HA -0.199 nan 4.420 nan 0.000 0.216 173 P C 1.852 179.100 177.300 -0.087 0.000 1.157 173 P CA 1.491 64.506 63.100 -0.142 0.000 0.880 173 P CB -0.141 31.474 31.700 -0.142 0.000 0.791 174 Q N -0.651 119.099 119.800 -0.083 0.000 2.061 174 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 174 Q C 2.319 178.317 176.000 -0.003 0.000 0.984 174 Q CA 1.488 57.291 55.803 -0.000 0.000 0.846 174 Q CB -1.155 27.652 28.738 0.115 0.000 0.902 174 Q HN 0.370 nan 8.270 nan 0.000 0.421 175 I N 0.743 121.304 120.570 -0.016 0.000 2.208 175 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 175 I C 2.262 178.429 176.117 0.084 0.000 1.097 175 I CA 1.271 62.611 61.300 0.067 0.000 1.363 175 I CB -0.313 37.766 38.000 0.131 0.000 1.051 175 I HN 0.171 nan 8.210 nan 0.000 0.413 176 K N 0.665 121.134 120.400 0.115 0.000 2.280 176 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 176 K C 1.002 177.611 176.600 0.016 0.000 1.047 176 K CA 0.960 57.341 56.287 0.156 0.000 0.942 176 K CB -0.043 32.510 32.500 0.088 0.000 0.739 176 K HN 0.406 nan 8.250 nan 0.000 0.457 177 E N -0.093 120.086 120.200 -0.035 0.000 2.370 177 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 177 E C 0.451 176.986 176.600 -0.109 0.000 1.057 177 E CA 0.043 56.411 56.400 -0.054 0.000 1.011 177 E CB 0.557 30.240 29.700 -0.027 0.000 1.132 177 E HN 0.432 nan 8.360 nan 0.000 0.450 178 G N 2.231 110.889 108.800 -0.238 0.000 2.175 178 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 178 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 178 G C 0.275 175.077 174.900 -0.162 0.000 0.979 178 G CA 0.251 45.162 45.100 -0.314 0.000 0.663 178 G HN 0.084 nan 8.290 nan 0.000 0.533 179 K N 0.488 120.842 120.400 -0.076 0.000 2.379 179 K HA 0.313 4.633 4.320 -0.000 0.000 0.284 179 K C 0.710 177.344 176.600 0.057 0.000 1.044 179 K CA -0.294 55.998 56.287 0.007 0.000 0.974 179 K CB 0.616 33.141 32.500 0.040 0.000 0.962 179 K HN 0.295 nan 8.250 nan 0.000 0.474 180 R N 1.447 122.005 120.500 0.096 0.000 2.248 180 R HA 0.163 4.502 4.340 -0.000 0.000 0.337 180 R C -0.110 176.390 176.300 0.334 0.000 1.085 180 R CA -0.227 55.988 56.100 0.192 0.000 0.934 180 R CB 0.262 30.640 30.300 0.130 0.000 1.034 180 R HN 0.216 nan 8.270 nan 0.000 0.465 181 V N 4.453 124.571 119.914 0.341 0.000 2.686 181 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 181 V C -0.405 175.859 176.094 0.283 0.000 1.057 181 V CA -0.746 61.751 62.300 0.329 0.000 1.012 181 V CB 1.458 33.489 31.823 0.346 0.000 1.006 181 V HN 0.456 nan 8.190 nan 0.000 0.477 182 L N 6.217 127.443 121.223 0.006 0.000 2.376 182 L HA 0.642 4.982 4.340 -0.000 0.000 0.275 182 L C -0.786 176.037 176.870 -0.078 0.000 0.987 182 L CA 0.041 54.674 54.840 -0.346 0.000 0.828 182 L CB 1.331 42.703 42.059 -1.145 0.000 1.249 182 L HN 0.539 nan 8.230 nan 0.000 0.409 183 I N 5.272 125.844 120.570 0.003 0.000 2.382 183 I HA 0.617 4.787 4.170 -0.000 0.000 0.286 183 I C -0.071 176.021 176.117 -0.040 0.000 1.002 183 I CA -0.645 60.695 61.300 0.067 0.000 1.135 183 I CB 1.839 39.925 38.000 0.142 0.000 1.288 183 I HN 0.801 nan 8.210 nan 0.000 0.448 184 A N 5.641 128.413 122.820 -0.079 0.000 2.273 184 A HA 0.885 5.205 4.320 -0.000 0.000 0.320 184 A C -0.065 177.416 177.584 -0.173 0.000 1.358 184 A CA -0.118 51.837 52.037 -0.137 0.000 0.910 184 A CB 0.635 19.540 19.000 -0.158 0.000 1.159 184 A HN 0.855 nan 8.150 nan 0.000 0.526 185 A N 2.474 125.171 122.820 -0.205 0.000 4.015 185 A HA 0.873 5.193 4.320 -0.000 0.000 0.233 185 A C -0.437 176.870 177.584 -0.460 0.000 0.909 185 A CA -0.540 51.311 52.037 -0.309 0.000 0.683 185 A CB 0.650 19.586 19.000 -0.106 0.000 1.540 185 A HN 0.805 nan 8.150 nan 0.000 0.809 186 H N -1.227 117.843 119.070 -0.000 0.000 2.651 186 H HA 0.431 4.987 4.556 -0.000 0.000 0.353 186 H C 1.461 176.751 175.328 -0.064 0.000 1.178 186 H CA -0.137 55.899 56.048 -0.020 0.000 1.224 186 H CB 1.291 31.117 29.762 0.106 0.000 1.702 186 H HN 0.819 nan 8.280 nan 0.000 0.550 187 G N 0.931 109.752 108.800 0.036 0.000 2.586 187 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 187 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 187 G C 1.246 176.183 174.900 0.063 0.000 1.216 187 G CA 0.878 45.992 45.100 0.023 0.000 0.786 187 G HN 0.552 nan 8.290 nan 0.000 0.583 188 N N 0.908 119.668 118.700 0.100 0.000 2.188 188 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 188 N C 2.702 178.243 175.510 0.052 0.000 1.018 188 N CA 1.659 54.753 53.050 0.073 0.000 0.858 188 N CB -0.439 38.090 38.487 0.071 0.000 0.989 188 N HN 0.487 nan 8.380 nan 0.000 0.426 189 S N 1.295 117.040 115.700 0.074 0.000 2.368 189 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 189 S C 2.191 176.794 174.600 0.004 0.000 1.029 189 S CA 0.551 58.774 58.200 0.038 0.000 0.988 189 S CB -0.755 62.483 63.200 0.063 0.000 0.838 189 S HN 0.191 nan 8.310 nan 0.000 0.462 190 L N 0.906 122.136 121.223 0.012 0.000 2.083 190 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 190 L C 3.155 180.014 176.870 -0.019 0.000 1.083 190 L CA 1.252 56.083 54.840 -0.015 0.000 0.752 190 L CB -0.439 41.610 42.059 -0.017 0.000 0.899 190 L HN 0.298 nan 8.230 nan 0.000 0.433 191 R N -0.204 120.301 120.500 0.007 0.000 2.091 191 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 191 R C 2.342 178.638 176.300 -0.006 0.000 1.136 191 R CA 1.360 57.472 56.100 0.020 0.000 0.959 191 R CB -0.704 29.624 30.300 0.047 0.000 0.856 191 R HN 0.465 nan 8.270 nan 0.000 0.437 192 G N 1.147 109.933 108.800 -0.024 0.000 2.476 192 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 192 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 192 G C 1.275 176.092 174.900 -0.139 0.000 1.164 192 G CA 0.876 45.945 45.100 -0.052 0.000 0.768 192 G HN 0.113 nan 8.290 nan 0.000 0.560 193 I N 0.479 120.920 120.570 -0.214 0.000 2.142 193 I HA -0.139 4.031 4.170 -0.000 0.000 0.240 193 I C 2.954 178.846 176.117 -0.375 0.000 1.078 193 I CA 0.640 61.673 61.300 -0.444 0.000 1.343 193 I CB -0.664 37.073 38.000 -0.438 0.000 1.046 193 I HN 0.046 nan 8.210 nan 0.000 0.405 194 V N 0.684 120.477 119.914 -0.202 0.000 2.255 194 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 194 V C 2.548 178.590 176.094 -0.087 0.000 1.051 194 V CA 2.282 64.515 62.300 -0.110 0.000 1.018 194 V CB -0.821 31.035 31.823 0.055 0.000 0.641 194 V HN 0.459 nan 8.190 nan 0.000 0.445 195 K N -0.605 119.768 120.400 -0.045 0.000 2.063 195 K HA -0.302 4.018 4.320 -0.000 0.000 0.208 195 K C 2.225 178.796 176.600 -0.048 0.000 1.048 195 K CA 2.276 58.552 56.287 -0.018 0.000 0.928 195 K CB -0.292 32.225 32.500 0.030 0.000 0.713 195 K HN 0.670 nan 8.250 nan 0.000 0.442 196 H N 0.410 119.364 119.070 -0.194 0.000 2.326 196 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 196 H C 1.913 177.108 175.328 -0.221 0.000 1.081 196 H CA 1.972 57.887 56.048 -0.220 0.000 1.334 196 H CB -0.156 29.392 29.762 -0.357 0.000 1.385 196 H HN 0.126 nan 8.280 nan 0.000 0.504 197 L N 0.079 121.098 121.223 -0.339 0.000 1.989 197 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 197 L C 2.026 178.766 176.870 -0.216 0.000 1.071 197 L CA 1.888 56.520 54.840 -0.346 0.000 0.749 197 L CB -0.330 41.428 42.059 -0.503 0.000 0.890 197 L HN 0.440 nan 8.230 nan 0.000 0.431 198 E N -0.365 119.756 120.200 -0.132 0.000 2.489 198 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 198 E C 1.057 177.617 176.600 -0.066 0.000 1.057 198 E CA 0.409 56.783 56.400 -0.044 0.000 0.866 198 E CB 0.193 29.915 29.700 0.036 0.000 0.916 198 E HN 0.541 nan 8.360 nan 0.000 0.500 199 G N 2.329 111.062 108.800 -0.112 0.000 2.356 199 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.296 199 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.296 199 G C 0.195 175.061 174.900 -0.056 0.000 1.022 199 G CA 0.168 45.211 45.100 -0.095 0.000 0.961 199 G HN 0.165 nan 8.290 nan 0.000 0.510 200 L N 0.468 121.666 121.223 -0.042 0.000 2.464 200 L HA 0.422 4.761 4.340 -0.000 0.000 0.264 200 L C 1.574 178.413 176.870 -0.051 0.000 1.199 200 L CA 0.012 54.832 54.840 -0.032 0.000 0.818 200 L CB 0.738 42.790 42.059 -0.011 0.000 1.102 200 L HN 0.496 nan 8.230 nan 0.000 0.473 201 S N 0.225 115.887 115.700 -0.062 0.000 2.624 201 S HA 0.112 4.582 4.470 -0.000 0.000 0.263 201 S C 0.763 175.269 174.600 -0.157 0.000 1.287 201 S CA -0.663 57.477 58.200 -0.101 0.000 0.990 201 S CB 1.022 64.171 63.200 -0.085 0.000 0.950 201 S HN 0.667 nan 8.310 nan 0.000 0.561 202 E N 1.055 121.084 120.200 -0.286 0.000 2.077 202 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 202 E C 2.557 179.007 176.600 -0.251 0.000 0.989 202 E CA 1.397 57.482 56.400 -0.526 0.000 0.800 202 E CB -0.741 28.412 29.700 -0.912 0.000 0.746 202 E HN 0.913 nan 8.360 nan 0.000 0.452 203 E N 1.610 121.715 120.200 -0.158 0.000 2.023 203 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 203 E C 2.103 178.683 176.600 -0.032 0.000 1.003 203 E CA 1.567 57.925 56.400 -0.070 0.000 0.809 203 E CB -0.981 28.686 29.700 -0.054 0.000 0.755 203 E HN 0.338 nan 8.360 nan 0.000 0.449 204 A N 0.060 122.859 122.820 -0.036 0.000 1.908 204 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 204 A C 2.486 180.078 177.584 0.014 0.000 1.181 204 A CA 1.834 53.866 52.037 -0.009 0.000 0.627 204 A CB -0.434 18.558 19.000 -0.013 0.000 0.818 204 A HN 0.584 nan 8.150 nan 0.000 0.445 205 I N -0.447 120.130 120.570 0.013 0.000 2.394 205 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 205 I C 2.319 178.491 176.117 0.092 0.000 1.136 205 I CA 1.358 62.693 61.300 0.058 0.000 1.425 205 I CB -0.255 37.796 38.000 0.085 0.000 1.079 205 I HN 0.349 nan 8.210 nan 0.000 0.425 206 M N -0.068 119.589 119.600 0.095 0.000 2.319 206 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 206 M C 2.204 178.555 176.300 0.084 0.000 1.068 206 M CA 1.721 57.091 55.300 0.117 0.000 1.118 206 M CB -0.615 32.057 32.600 0.120 0.000 1.395 206 M HN 0.416 nan 8.290 nan 0.000 0.435 207 E N 0.697 120.933 120.200 0.061 0.000 2.250 207 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 207 E C 0.847 177.480 176.600 0.056 0.000 0.986 207 E CA 0.162 56.593 56.400 0.052 0.000 0.849 207 E CB -0.267 29.454 29.700 0.036 0.000 0.797 207 E HN 0.370 nan 8.360 nan 0.000 0.482 208 L N 1.748 123.007 121.223 0.059 0.000 2.410 208 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 208 L C -0.997 175.914 176.870 0.068 0.000 1.144 208 L CA -0.028 54.850 54.840 0.064 0.000 0.863 208 L CB 0.782 42.882 42.059 0.068 0.000 1.140 208 L HN 0.097 nan 8.230 nan 0.000 0.463 209 N N 4.532 123.272 118.700 0.067 0.000 2.576 209 N HA 0.419 5.159 4.740 -0.000 0.000 0.269 209 N C -1.208 174.331 175.510 0.049 0.000 1.058 209 N CA -0.406 52.678 53.050 0.056 0.000 0.860 209 N CB 1.011 39.530 38.487 0.054 0.000 1.249 209 N HN 0.553 nan 8.380 nan 0.000 0.525 210 L N 2.581 123.821 121.223 0.028 0.000 2.485 210 L HA 0.294 4.634 4.340 -0.000 0.000 0.275 210 L C -1.730 175.098 176.870 -0.070 0.000 1.207 210 L CA -1.370 53.463 54.840 -0.012 0.000 0.855 210 L CB 0.005 42.042 42.059 -0.035 0.000 1.114 210 L HN 0.250 nan 8.230 nan 0.000 0.485 211 P HA 0.109 nan 4.420 nan 0.000 0.272 211 P C -0.615 176.572 177.300 -0.188 0.000 1.223 211 P CA -0.427 62.576 63.100 -0.162 0.000 0.784 211 P CB 0.618 32.150 31.700 -0.279 0.000 0.923 212 T N -2.177 112.295 114.554 -0.136 0.000 2.907 212 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 212 T C 1.146 175.770 174.700 -0.125 0.000 1.004 212 T CA 0.000 62.017 62.100 -0.138 0.000 1.063 212 T CB 0.960 69.770 68.868 -0.097 0.000 0.992 212 T HN 0.769 nan 8.240 nan 0.000 0.483 213 G N 1.838 110.563 108.800 -0.125 0.000 2.196 213 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.268 213 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.268 213 G C 0.113 174.941 174.900 -0.120 0.000 0.975 213 G CA 0.426 45.467 45.100 -0.100 0.000 0.648 213 G HN 0.922 nan 8.290 nan 0.000 0.538 214 I N 1.738 122.200 120.570 -0.181 0.000 2.336 214 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 214 I C -2.157 173.804 176.117 -0.260 0.000 0.991 214 I CA -2.485 58.684 61.300 -0.219 0.000 1.227 214 I CB 1.790 39.604 38.000 -0.310 0.000 1.366 214 I HN -0.188 nan 8.210 nan 0.000 0.466 215 P HA 0.133 nan 4.420 nan 0.000 0.262 215 P C -0.649 176.555 177.300 -0.159 0.000 1.199 215 P CA 0.333 63.341 63.100 -0.154 0.000 0.763 215 P CB 0.240 31.852 31.700 -0.146 0.000 0.790 216 I N 4.033 124.528 120.570 -0.125 0.000 2.312 216 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 216 I C -0.075 176.084 176.117 0.070 0.000 1.008 216 I CA -0.828 60.447 61.300 -0.042 0.000 1.226 216 I CB 1.289 39.256 38.000 -0.055 0.000 1.371 216 I HN -0.014 nan 8.210 nan 0.000 0.468 217 V N 7.222 127.184 119.914 0.081 0.000 2.394 217 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 217 V C -0.702 175.420 176.094 0.047 0.000 1.031 217 V CA -0.613 61.761 62.300 0.123 0.000 0.881 217 V CB 1.163 33.075 31.823 0.149 0.000 0.982 217 V HN 0.430 nan 8.190 nan 0.000 0.451 218 Y N 2.053 122.462 120.300 0.181 0.000 2.429 218 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 218 Y C 0.382 176.383 175.900 0.168 0.000 1.004 218 Y CA -0.624 57.569 58.100 0.155 0.000 1.075 218 Y CB 2.167 40.714 38.460 0.146 0.000 1.214 218 Y HN 0.588 nan 8.280 nan 0.000 0.455 219 E N 4.541 124.924 120.200 0.304 0.000 2.145 219 E HA 0.420 4.770 4.350 -0.000 0.000 0.262 219 E C -1.365 175.353 176.600 0.196 0.000 0.883 219 E CA -0.399 56.136 56.400 0.226 0.000 0.748 219 E CB 1.248 31.039 29.700 0.152 0.000 1.140 219 E HN 0.464 nan 8.360 nan 0.000 0.417 220 L N 2.588 123.917 121.223 0.178 0.000 2.334 220 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 220 L C 0.314 177.137 176.870 -0.078 0.000 1.036 220 L CA -1.079 53.795 54.840 0.056 0.000 0.807 220 L CB 0.923 43.008 42.059 0.043 0.000 1.231 220 L HN 0.527 nan 8.230 nan 0.000 0.438 221 D N 0.757 121.079 120.400 -0.129 0.000 2.478 221 D HA 0.250 4.890 4.640 -0.000 0.000 0.274 221 D C 1.011 177.083 176.300 -0.381 0.000 1.234 221 D CA -0.218 53.681 54.000 -0.168 0.000 1.069 221 D CB 0.513 41.266 40.800 -0.079 0.000 1.113 221 D HN 0.419 nan 8.370 nan 0.000 0.571 222 K N -0.556 119.690 120.400 -0.256 0.000 2.442 222 K HA -0.087 4.233 4.320 -0.000 0.000 0.198 222 K C 1.073 177.548 176.600 -0.208 0.000 1.044 222 K CA 1.311 57.445 56.287 -0.255 0.000 0.948 222 K CB -1.075 31.389 32.500 -0.060 0.000 0.762 222 K HN 0.530 nan 8.250 nan 0.000 0.472 223 N N 0.507 119.110 118.700 -0.162 0.000 2.251 223 N HA 0.171 4.910 4.740 -0.000 0.000 0.217 223 N C -0.026 175.435 175.510 -0.083 0.000 1.124 223 N CA 0.279 53.274 53.050 -0.090 0.000 0.843 223 N CB 0.385 38.839 38.487 -0.055 0.000 1.024 223 N HN 0.371 nan 8.380 nan 0.000 0.501 224 L N -1.412 119.713 121.223 -0.163 0.000 4.179 224 L HA -0.289 4.051 4.340 -0.000 0.000 0.418 224 L C 0.455 177.314 176.870 -0.019 0.000 1.168 224 L CA 1.096 55.894 54.840 -0.070 0.000 0.972 224 L CB -2.448 39.662 42.059 0.086 0.000 2.005 224 L HN 0.340 nan 8.230 nan 0.000 0.935 225 K N 0.345 120.712 120.400 -0.054 0.000 2.211 225 K HA 0.687 5.007 4.320 -0.000 0.000 0.275 225 K C -2.283 174.316 176.600 -0.001 0.000 1.024 225 K CA -1.664 54.601 56.287 -0.038 0.000 0.887 225 K CB 0.425 32.898 32.500 -0.044 0.000 1.084 225 K HN -0.107 nan 8.250 nan 0.000 0.463 226 P HA 0.006 nan 4.420 nan 0.000 0.267 226 P C 0.555 177.899 177.300 0.073 0.000 1.195 226 P CA 0.079 63.255 63.100 0.127 0.000 0.773 226 P CB 0.367 32.204 31.700 0.228 0.000 0.837 227 I N -0.787 119.829 120.570 0.078 0.000 4.139 227 I HA 0.349 4.519 4.170 -0.000 0.000 0.335 227 I C 0.435 176.576 176.117 0.040 0.000 1.327 227 I CA 0.099 61.426 61.300 0.045 0.000 1.112 227 I CB -0.024 38.001 38.000 0.041 0.000 1.058 227 I HN 0.215 nan 8.210 nan 0.000 0.396 228 K N 1.489 121.920 120.400 0.052 0.000 2.578 228 K HA 0.565 4.885 4.320 -0.000 0.000 0.287 228 K C -3.078 173.530 176.600 0.013 0.000 1.010 228 K CA -1.349 54.952 56.287 0.023 0.000 0.889 228 K CB 1.029 33.536 32.500 0.012 0.000 1.514 228 K HN -0.241 nan 8.250 nan 0.000 0.424 229 P HA 0.042 nan 4.420 nan 0.000 0.270 229 P C -0.119 177.083 177.300 -0.162 0.000 1.223 229 P CA -0.267 62.790 63.100 -0.072 0.000 0.785 229 P CB 0.330 31.977 31.700 -0.088 0.000 0.923 230 M N -0.729 118.697 119.600 -0.289 0.000 2.249 230 M HA 0.383 4.863 4.480 -0.000 0.000 0.340 230 M C 0.127 176.253 176.300 -0.289 0.000 1.166 230 M CA 0.294 55.313 55.300 -0.468 0.000 1.115 230 M CB -0.465 31.801 32.600 -0.557 0.000 1.606 230 M HN 0.409 nan 8.290 nan 0.000 0.448 231 Q N 3.879 123.587 119.800 -0.153 0.000 2.301 231 Q HA 0.721 5.061 4.340 -0.000 0.000 0.267 231 Q C -1.710 174.435 176.000 0.241 0.000 1.035 231 Q CA -0.724 55.028 55.803 -0.086 0.000 0.856 231 Q CB 1.826 30.553 28.738 -0.017 0.000 1.337 231 Q HN 0.796 nan 8.270 nan 0.000 0.450 232 F N 0.749 120.664 119.950 -0.059 0.000 2.480 232 F HA 0.630 5.157 4.527 -0.000 0.000 0.329 232 F C 0.074 175.852 175.800 -0.036 0.000 1.091 232 F CA -1.039 56.929 58.000 -0.054 0.000 0.972 232 F CB 1.836 40.809 39.000 -0.045 0.000 1.150 232 F HN 0.420 nan 8.300 nan 0.000 0.467 233 L N 2.038 123.339 121.223 0.129 0.000 2.322 233 L HA 0.879 5.219 4.340 -0.000 0.000 0.279 233 L C 0.273 177.171 176.870 0.047 0.000 1.036 233 L CA -0.367 54.506 54.840 0.054 0.000 0.807 233 L CB 1.602 43.631 42.059 -0.051 0.000 1.226 233 L HN 0.890 nan 8.230 nan 0.000 0.433 234 G N 1.484 110.316 108.800 0.054 0.000 2.369 234 G HA2 0.102 4.062 3.960 -0.000 0.000 0.293 234 G HA3 0.102 4.062 3.960 -0.000 0.000 0.293 234 G C -1.969 172.961 174.900 0.050 0.000 1.301 234 G CA -0.869 44.257 45.100 0.044 0.000 0.913 234 G HN 0.699 nan 8.290 nan 0.000 0.540 235 D N -0.439 119.986 120.400 0.041 0.000 2.372 235 D HA 0.474 5.114 4.640 -0.000 0.000 0.243 235 D C 1.504 177.827 176.300 0.039 0.000 1.121 235 D CA 0.869 54.892 54.000 0.038 0.000 0.898 235 D CB 0.568 41.387 40.800 0.032 0.000 1.202 235 D HN 1.031 nan 8.370 nan 0.000 0.428 236 E N 1.385 121.605 120.200 0.034 0.000 2.132 236 E HA -0.343 4.007 4.350 -0.000 0.000 0.218 236 E C 2.077 178.695 176.600 0.030 0.000 1.058 236 E CA 3.325 59.743 56.400 0.030 0.000 0.882 236 E CB -1.846 27.867 29.700 0.022 0.000 0.774 236 E HN 0.803 nan 8.360 nan 0.000 0.467 237 E N -0.003 120.213 120.200 0.028 0.000 2.013 237 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 237 E C 2.480 179.102 176.600 0.036 0.000 1.018 237 E CA 2.368 58.784 56.400 0.028 0.000 0.834 237 E CB -1.678 28.036 29.700 0.024 0.000 0.770 237 E HN 0.651 nan 8.360 nan 0.000 0.459 238 T N 0.135 114.712 114.554 0.039 0.000 2.720 238 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 238 T C 2.084 176.830 174.700 0.076 0.000 1.037 238 T CA 1.585 63.713 62.100 0.047 0.000 1.144 238 T CB -0.546 68.344 68.868 0.037 0.000 0.864 238 T HN 0.281 nan 8.240 nan 0.000 0.444 239 V N 1.624 121.588 119.914 0.083 0.000 2.490 239 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 239 V C 2.890 179.047 176.094 0.105 0.000 1.061 239 V CA 2.442 64.819 62.300 0.129 0.000 1.064 239 V CB -0.672 31.210 31.823 0.097 0.000 0.670 239 V HN 0.564 nan 8.190 nan 0.000 0.461 240 R N -0.044 120.491 120.500 0.059 0.000 2.093 240 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 240 R C 2.355 178.683 176.300 0.047 0.000 1.101 240 R CA 1.862 57.981 56.100 0.032 0.000 0.979 240 R CB -1.391 28.920 30.300 0.018 0.000 0.877 240 R HN 0.658 nan 8.270 nan 0.000 0.441 241 K N 0.479 120.915 120.400 0.059 0.000 2.113 241 K HA 0.181 4.501 4.320 -0.000 0.000 0.208 241 K C 2.538 179.189 176.600 0.086 0.000 1.047 241 K CA 1.898 58.220 56.287 0.058 0.000 0.928 241 K CB -1.041 31.489 32.500 0.050 0.000 0.716 241 K HN 0.784 nan 8.250 nan 0.000 0.446 242 A N -0.110 122.799 122.820 0.148 0.000 2.021 242 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 242 A C 2.383 180.104 177.584 0.230 0.000 1.163 242 A CA 1.232 53.425 52.037 0.260 0.000 0.676 242 A CB -0.184 19.081 19.000 0.442 0.000 0.818 242 A HN 0.440 nan 8.150 nan 0.000 0.453 243 M N 0.005 119.651 119.600 0.078 0.000 2.065 243 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 243 M C 1.835 178.116 176.300 -0.032 0.000 1.071 243 M CA 1.882 57.136 55.300 -0.077 0.000 1.109 243 M CB -1.496 31.056 32.600 -0.080 0.000 1.313 243 M HN 0.491 nan 8.290 nan 0.000 0.408 244 E N 0.357 120.559 120.200 0.002 0.000 2.265 244 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 244 E C 1.795 178.410 176.600 0.025 0.000 0.996 244 E CA 1.015 57.419 56.400 0.007 0.000 0.832 244 E CB -0.264 29.443 29.700 0.012 0.000 0.756 244 E HN 0.527 nan 8.360 nan 0.000 0.491 245 A N 0.503 123.356 122.820 0.054 0.000 2.272 245 A HA 0.141 4.460 4.320 -0.000 0.000 0.213 245 A C 1.002 178.625 177.584 0.064 0.000 1.183 245 A CA 1.408 53.486 52.037 0.069 0.000 0.719 245 A CB -0.658 18.407 19.000 0.108 0.000 0.771 245 A HN 0.187 nan 8.150 nan 0.000 0.484 246 V N 0.000 119.937 119.914 0.039 0.000 2.409 246 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 246 V CA 0.000 62.314 62.300 0.024 0.000 1.235 246 V CB 0.000 31.842 31.823 0.031 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556