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 3f7t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQILLANPRG FCAGVDRAIS IVENALAIYG APIYVRHEVV HNRYVVDSLR DATA SEQUENCE ERGAIFIEQI SEVPDGAILI FSAHGVSQAV RNEAKSRDLT VFDATCPLVT DATA SEQUENCE KVHMEVARAS RRGEESILIG HAGHPEVEGT MGQYSNPEGG MYLVESPDDV DATA SEQUENCE WKLTVKNEEK LSFMTQTTLS VDDTSDVIDA LRKRFPKIVG PRKDDICYAT DATA SEQUENCE TNRQEAVRAL AEQAEVVLVV GSKNSSNSNR LAELAQRMGK RAFLIDDAKD DATA SEQUENCE IQEEWVKEVK CVGVTAGASA PDILVQNVVA RLQQLGGGEA IPLEGREENI DATA SEQUENCE VFEVPKELRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 Q N 4.330 124.141 119.800 0.019 0.000 2.261 2 Q HA 0.659 4.998 4.340 -0.001 0.000 0.252 2 Q C -1.608 174.404 176.000 0.021 0.000 0.915 2 Q CA -0.355 55.458 55.803 0.017 0.000 0.915 2 Q CB 1.139 29.887 28.738 0.016 0.000 1.204 2 Q HN 0.735 nan 8.270 nan 0.000 0.421 3 I N 4.349 124.929 120.570 0.017 0.000 2.378 3 I HA 0.266 4.436 4.170 -0.001 0.000 0.291 3 I C -1.073 175.055 176.117 0.017 0.000 0.992 3 I CA -0.848 60.464 61.300 0.020 0.000 1.154 3 I CB 1.318 39.328 38.000 0.016 0.000 1.315 3 I HN 0.503 nan 8.210 nan 0.000 0.448 4 L N 7.217 128.452 121.223 0.020 0.000 2.346 4 L HA 0.533 4.873 4.340 -0.001 0.000 0.276 4 L C -0.682 176.198 176.870 0.017 0.000 1.006 4 L CA -0.631 54.219 54.840 0.017 0.000 0.817 4 L CB 1.626 43.696 42.059 0.018 0.000 1.272 4 L HN 0.323 nan 8.230 nan 0.000 0.421 5 L N 2.696 123.927 121.223 0.013 0.000 2.317 5 L HA 0.756 5.096 4.340 -0.001 0.000 0.281 5 L C 0.347 177.225 176.870 0.012 0.000 1.024 5 L CA -0.549 54.298 54.840 0.012 0.000 0.810 5 L CB 1.304 43.367 42.059 0.006 0.000 1.240 5 L HN 0.714 nan 8.230 nan 0.000 0.427 6 A N 3.208 126.037 122.820 0.014 0.000 2.322 6 A HA 0.682 5.001 4.320 -0.001 0.000 0.269 6 A C -0.258 177.335 177.584 0.015 0.000 1.094 6 A CA -0.224 51.822 52.037 0.015 0.000 0.807 6 A CB 0.100 19.109 19.000 0.016 0.000 1.047 6 A HN 0.807 nan 8.150 nan 0.000 0.487 7 N N 0.430 119.140 118.700 0.017 0.000 2.369 7 N HA 0.521 5.261 4.740 -0.001 0.000 0.287 7 N C -2.996 172.529 175.510 0.025 0.000 1.067 7 N CA -0.955 52.108 53.050 0.021 0.000 0.888 7 N CB 2.985 41.483 38.487 0.019 0.000 1.616 7 N HN 0.460 nan 8.380 nan 0.000 0.482 8 P HA 0.306 nan 4.420 nan 0.000 0.274 8 P C -1.125 176.193 177.300 0.030 0.000 1.256 8 P CA -0.240 62.882 63.100 0.036 0.000 0.795 8 P CB 1.031 32.762 31.700 0.052 0.000 1.038 9 R N -1.552 118.968 120.500 0.034 0.000 2.733 9 R HA 0.622 4.962 4.340 -0.001 0.000 0.272 9 R C 0.014 176.343 176.300 0.048 0.000 1.029 9 R CA -0.242 55.878 56.100 0.033 0.000 0.888 9 R CB 0.354 30.666 30.300 0.021 0.000 1.251 9 R HN 0.706 nan 8.270 nan 0.000 0.464 10 G N 0.503 109.341 108.800 0.062 0.000 2.569 10 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.259 10 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.259 10 G C -0.648 174.390 174.900 0.230 0.000 1.263 10 G CA 0.068 45.227 45.100 0.097 0.000 0.928 10 G HN 0.463 nan 8.290 nan 0.000 0.572 11 F N 1.712 121.689 119.950 0.045 0.000 2.635 11 F HA 0.340 4.867 4.527 -0.001 0.000 0.379 11 F C 1.869 177.703 175.800 0.057 0.000 1.094 11 F CA -0.436 57.597 58.000 0.055 0.000 1.300 11 F CB -0.722 38.315 39.000 0.060 0.000 1.035 11 F HN 0.871 nan 8.300 nan 0.000 0.581 12 C N 1.540 120.963 119.300 0.205 0.000 2.354 12 C HA 0.846 5.306 4.460 -0.001 0.000 0.381 12 C C 1.413 176.506 174.990 0.171 0.000 1.240 12 C CA -0.260 58.850 59.018 0.154 0.000 2.089 12 C CB 0.693 28.462 27.740 0.049 0.000 2.234 12 C HN 0.950 nan 8.230 nan 0.000 0.544 13 A N 0.748 123.719 122.820 0.252 0.000 1.969 13 A HA 0.197 4.517 4.320 -0.001 0.000 0.218 13 A C 2.145 179.911 177.584 0.303 0.000 1.169 13 A CA 2.047 54.189 52.037 0.175 0.000 0.635 13 A CB -1.459 17.482 19.000 -0.098 0.000 0.810 13 A HN 1.458 nan 8.150 nan 0.000 0.445 14 G N -0.528 108.484 108.800 0.353 0.000 2.418 14 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.217 14 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.217 14 G C 1.507 176.424 174.900 0.030 0.000 1.158 14 G CA 1.233 46.465 45.100 0.221 0.000 0.771 14 G HN 0.296 nan 8.290 nan 0.000 0.545 15 V N 0.963 120.844 119.914 -0.055 0.000 2.307 15 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 15 V C 2.551 178.453 176.094 -0.320 0.000 1.045 15 V CA 2.150 64.306 62.300 -0.240 0.000 1.024 15 V CB -0.357 31.247 31.823 -0.366 0.000 0.651 15 V HN 0.280 nan 8.190 nan 0.000 0.449 16 D N -0.182 120.072 120.400 -0.243 0.000 2.149 16 D HA -0.199 4.440 4.640 -0.001 0.000 0.198 16 D C 2.346 178.615 176.300 -0.051 0.000 0.990 16 D CA 1.423 55.333 54.000 -0.150 0.000 0.839 16 D CB -0.128 40.695 40.800 0.037 0.000 0.948 16 D HN 0.353 nan 8.370 nan 0.000 0.460 17 R N 0.049 120.554 120.500 0.007 0.000 2.062 17 R HA -0.037 4.303 4.340 -0.001 0.000 0.229 17 R C 2.143 178.441 176.300 -0.003 0.000 1.128 17 R CA 1.416 57.540 56.100 0.039 0.000 0.960 17 R CB -0.267 30.103 30.300 0.117 0.000 0.855 17 R HN 0.085 nan 8.270 nan 0.000 0.432 18 A N 1.375 124.174 122.820 -0.035 0.000 1.883 18 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 18 A C 2.199 179.764 177.584 -0.032 0.000 1.186 18 A CA 1.656 53.669 52.037 -0.040 0.000 0.624 18 A CB -0.599 18.355 19.000 -0.078 0.000 0.822 18 A HN 0.396 nan 8.150 nan 0.000 0.444 19 I N -0.238 120.292 120.570 -0.067 0.000 2.179 19 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 19 I C 2.630 178.746 176.117 -0.002 0.000 1.088 19 I CA 1.522 62.805 61.300 -0.029 0.000 1.357 19 I CB -0.290 37.673 38.000 -0.062 0.000 1.051 19 I HN 0.225 nan 8.210 nan 0.000 0.409 20 S N 0.701 116.398 115.700 -0.005 0.000 2.399 20 S HA -0.108 4.362 4.470 -0.001 0.000 0.231 20 S C 1.990 176.579 174.600 -0.019 0.000 1.022 20 S CA 1.111 59.312 58.200 0.002 0.000 0.983 20 S CB -0.314 62.891 63.200 0.009 0.000 0.803 20 S HN 0.329 nan 8.310 nan 0.000 0.480 21 I N 1.026 121.582 120.570 -0.023 0.000 2.179 21 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 21 I C 2.156 178.246 176.117 -0.046 0.000 1.088 21 I CA 1.064 62.335 61.300 -0.047 0.000 1.357 21 I CB -0.411 37.576 38.000 -0.022 0.000 1.051 21 I HN 0.166 nan 8.210 nan 0.000 0.409 22 V N 0.511 120.418 119.914 -0.011 0.000 2.307 22 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 22 V C 2.303 178.390 176.094 -0.011 0.000 1.045 22 V CA 1.847 64.143 62.300 -0.007 0.000 1.024 22 V CB -0.741 31.094 31.823 0.019 0.000 0.651 22 V HN 0.425 nan 8.190 nan 0.000 0.449 23 E N 0.479 120.678 120.200 -0.002 0.000 2.058 23 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 23 E C 2.070 178.661 176.600 -0.015 0.000 0.997 23 E CA 1.678 58.077 56.400 -0.000 0.000 0.801 23 E CB -0.300 29.408 29.700 0.012 0.000 0.746 23 E HN 0.705 nan 8.360 nan 0.000 0.450 24 N N 0.360 119.040 118.700 -0.034 0.000 2.188 24 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 24 N C 1.914 177.390 175.510 -0.057 0.000 1.018 24 N CA 0.564 53.579 53.050 -0.058 0.000 0.858 24 N CB -0.058 38.377 38.487 -0.086 0.000 0.989 24 N HN 0.075 nan 8.380 nan 0.000 0.426 25 A N 1.648 124.442 122.820 -0.044 0.000 1.877 25 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 25 A C 2.192 179.854 177.584 0.130 0.000 1.186 25 A CA 1.019 53.093 52.037 0.062 0.000 0.620 25 A CB -0.746 18.267 19.000 0.022 0.000 0.822 25 A HN 0.143 nan 8.150 nan 0.000 0.443 26 L N -0.702 120.550 121.223 0.047 0.000 2.017 26 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 26 L C 3.126 180.007 176.870 0.019 0.000 1.073 26 L CA 1.170 56.030 54.840 0.034 0.000 0.745 26 L CB -0.571 41.489 42.059 0.001 0.000 0.894 26 L HN 0.438 nan 8.230 nan 0.000 0.432 27 A N 0.012 122.827 122.820 -0.008 0.000 1.948 27 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 27 A C 2.189 179.736 177.584 -0.061 0.000 1.177 27 A CA 1.925 53.944 52.037 -0.030 0.000 0.636 27 A CB -0.642 18.335 19.000 -0.038 0.000 0.815 27 A HN 0.414 nan 8.150 nan 0.000 0.449 28 I N -3.210 117.300 120.570 -0.100 0.000 2.429 28 I HA -0.097 4.073 4.170 -0.001 0.000 0.247 28 I C 1.786 177.713 176.117 -0.317 0.000 1.099 28 I CA 0.952 62.095 61.300 -0.262 0.000 1.422 28 I CB -0.037 37.704 38.000 -0.432 0.000 1.112 28 I HN 0.361 nan 8.210 nan 0.000 0.430 29 Y N 0.950 121.245 120.300 -0.008 0.000 2.449 29 Y HA 0.415 4.965 4.550 -0.001 0.000 0.254 29 Y C 1.293 177.198 175.900 0.008 0.000 1.140 29 Y CA 0.165 58.273 58.100 0.014 0.000 1.272 29 Y CB -0.058 38.428 38.460 0.043 0.000 1.114 29 Y HN 0.164 nan 8.280 nan 0.000 0.525 30 G N 0.887 109.755 108.800 0.112 0.000 2.846 30 G HA2 0.006 3.965 3.960 -0.001 0.000 0.660 30 G HA3 0.006 3.965 3.960 -0.001 0.000 0.660 30 G C -0.152 174.786 174.900 0.062 0.000 1.464 30 G CA -0.757 44.382 45.100 0.065 0.000 0.891 30 G HN 0.581 nan 8.290 nan 0.000 0.552 31 A N 1.478 124.311 122.820 0.021 0.000 2.351 31 A HA 0.821 5.141 4.320 -0.001 0.000 0.257 31 A C -0.797 176.786 177.584 -0.002 0.000 1.087 31 A CA -0.093 51.937 52.037 -0.012 0.000 0.798 31 A CB 0.028 19.006 19.000 -0.037 0.000 1.033 31 A HN 1.070 nan 8.150 nan 0.000 0.488 32 P HA 0.573 nan 4.420 nan 0.000 0.282 32 P C -1.110 176.126 177.300 -0.108 0.000 1.259 32 P CA -0.348 62.664 63.100 -0.146 0.000 0.826 32 P CB 0.909 32.434 31.700 -0.291 0.000 1.064 33 I N 1.888 122.343 120.570 -0.191 0.000 2.436 33 I HA 0.252 4.421 4.170 -0.001 0.000 0.289 33 I C -0.372 175.595 176.117 -0.251 0.000 1.010 33 I CA -0.899 60.340 61.300 -0.102 0.000 1.098 33 I CB 1.109 39.070 38.000 -0.066 0.000 1.266 33 I HN 0.326 nan 8.210 nan 0.000 0.434 34 Y N 4.921 125.136 120.300 -0.142 0.000 2.308 34 Y HA 0.498 5.047 4.550 -0.001 0.000 0.329 34 Y C 0.347 176.147 175.900 -0.168 0.000 1.111 34 Y CA -0.498 57.508 58.100 -0.158 0.000 1.179 34 Y CB 1.495 39.897 38.460 -0.096 0.000 1.201 34 Y HN 0.184 nan 8.280 nan 0.000 0.483 35 V N 4.098 123.951 119.914 -0.101 0.000 2.577 35 V HA 0.400 4.520 4.120 -0.001 0.000 0.303 35 V C -0.364 175.822 176.094 0.155 0.000 1.042 35 V CA -1.391 60.888 62.300 -0.034 0.000 0.872 35 V CB 1.790 33.476 31.823 -0.230 0.000 0.998 35 V HN 0.659 nan 8.190 nan 0.000 0.423 36 R N 3.499 124.155 120.500 0.259 0.000 2.248 36 R HA 0.415 4.755 4.340 -0.001 0.000 0.337 36 R C -0.137 176.415 176.300 0.420 0.000 1.085 36 R CA 0.116 56.410 56.100 0.322 0.000 0.934 36 R CB -0.220 30.296 30.300 0.359 0.000 1.034 36 R HN 0.994 nan 8.270 nan 0.000 0.465 37 H N 0.877 120.114 119.070 0.278 0.000 4.850 37 H HA -0.180 4.376 4.556 -0.001 0.000 0.264 37 H C -1.143 174.398 175.328 0.356 0.000 0.536 37 H CA 0.703 56.907 56.048 0.261 0.000 0.699 37 H CB 0.161 30.053 29.762 0.217 0.000 0.876 37 H HN 0.756 nan 8.280 nan 0.000 0.309 38 E N 2.611 122.628 120.200 -0.305 0.000 2.652 38 E HA 0.000 4.350 4.350 -0.001 0.000 0.255 38 E C 1.139 177.846 176.600 0.178 0.000 0.952 38 E CA 0.609 56.889 56.400 -0.200 0.000 0.947 38 E CB 0.959 30.477 29.700 -0.303 0.000 0.912 38 E HN 0.427 nan 8.360 nan 0.000 0.489 39 V N 4.610 124.692 119.914 0.279 0.000 2.282 39 V HA -0.177 3.943 4.120 -0.001 0.000 0.249 39 V C 0.748 176.852 176.094 0.016 0.000 1.057 39 V CA 2.126 64.564 62.300 0.229 0.000 1.032 39 V CB 0.198 32.180 31.823 0.265 0.000 0.645 39 V HN 0.491 nan 8.190 nan 0.000 0.447 40 V N -2.920 116.998 119.914 0.007 0.000 3.040 40 V HA 0.537 4.656 4.120 -0.001 0.000 0.312 40 V C -0.186 175.965 176.094 0.095 0.000 1.115 40 V CA -0.906 61.369 62.300 -0.042 0.000 0.998 40 V CB 1.365 33.150 31.823 -0.064 0.000 1.042 40 V HN 0.406 nan 8.190 nan 0.000 0.433 41 H N 2.430 121.644 119.070 0.241 0.000 2.799 41 H HA 0.439 4.994 4.556 -0.001 0.000 0.225 41 H C -0.230 175.152 175.328 0.089 0.000 1.904 41 H CA 0.256 56.385 56.048 0.134 0.000 1.344 41 H CB -0.063 29.785 29.762 0.142 0.000 1.744 41 H HN 0.775 nan 8.280 nan 0.000 0.542 42 N N 0.579 119.376 118.700 0.162 0.000 2.500 42 N HA 0.092 4.831 4.740 -0.001 0.000 0.291 42 N C 0.794 176.355 175.510 0.085 0.000 1.092 42 N CA -0.645 52.492 53.050 0.144 0.000 0.890 42 N CB 1.079 39.685 38.487 0.199 0.000 1.466 42 N HN 0.225 nan 8.380 nan 0.000 0.507 43 R N 2.670 123.216 120.500 0.077 0.000 2.083 43 R HA -0.213 4.126 4.340 -0.001 0.000 0.237 43 R C 1.319 177.656 176.300 0.061 0.000 1.137 43 R CA 1.752 57.872 56.100 0.034 0.000 0.951 43 R CB -0.331 29.997 30.300 0.047 0.000 0.851 43 R HN 0.748 nan 8.270 nan 0.000 0.434 44 Y N 0.586 120.898 120.300 0.020 0.000 2.181 44 Y HA -0.199 4.350 4.550 -0.001 0.000 0.288 44 Y C 2.062 177.989 175.900 0.045 0.000 1.146 44 Y CA 1.722 59.842 58.100 0.032 0.000 1.164 44 Y CB -0.341 38.145 38.460 0.044 0.000 0.982 44 Y HN 0.022 nan 8.280 nan 0.000 0.515 45 V N -0.838 119.116 119.914 0.067 0.000 2.427 45 V HA -0.168 3.952 4.120 -0.001 0.000 0.248 45 V C 1.963 178.015 176.094 -0.070 0.000 1.051 45 V CA 2.044 64.336 62.300 -0.013 0.000 1.048 45 V CB -0.837 31.078 31.823 0.153 0.000 0.666 45 V HN 0.295 nan 8.190 nan 0.000 0.456 46 V N 0.871 120.714 119.914 -0.119 0.000 2.358 46 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 46 V C 2.506 178.510 176.094 -0.150 0.000 1.047 46 V CA 2.480 64.611 62.300 -0.283 0.000 1.035 46 V CB -0.892 30.617 31.823 -0.523 0.000 0.658 46 V HN 0.559 nan 8.190 nan 0.000 0.452 47 D N -0.133 120.185 120.400 -0.137 0.000 2.104 47 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 47 D C 2.435 178.674 176.300 -0.102 0.000 0.994 47 D CA 1.856 55.798 54.000 -0.096 0.000 0.830 47 D CB -0.424 40.315 40.800 -0.103 0.000 0.959 47 D HN 0.433 nan 8.370 nan 0.000 0.452 48 S N -0.362 115.210 115.700 -0.215 0.000 2.370 48 S HA -0.116 4.354 4.470 -0.001 0.000 0.226 48 S C 2.090 176.658 174.600 -0.053 0.000 1.033 48 S CA 0.808 58.889 58.200 -0.198 0.000 1.011 48 S CB -0.298 62.682 63.200 -0.366 0.000 0.852 48 S HN 0.214 nan 8.310 nan 0.000 0.457 49 L N 1.315 122.550 121.223 0.021 0.000 2.109 49 L HA -0.017 4.323 4.340 -0.001 0.000 0.207 49 L C 2.872 179.823 176.870 0.135 0.000 1.086 49 L CA 1.486 56.391 54.840 0.109 0.000 0.760 49 L CB -0.515 41.688 42.059 0.240 0.000 0.910 49 L HN 0.479 nan 8.230 nan 0.000 0.437 50 R N 0.343 120.978 120.500 0.225 0.000 2.092 50 R HA -0.207 4.133 4.340 -0.001 0.000 0.231 50 R C 1.958 178.289 176.300 0.053 0.000 1.119 50 R CA 1.473 57.682 56.100 0.181 0.000 0.970 50 R CB -0.542 29.924 30.300 0.277 0.000 0.864 50 R HN 0.134 nan 8.270 nan 0.000 0.440 51 E N 1.154 121.370 120.200 0.027 0.000 2.147 51 E HA -0.207 4.143 4.350 -0.001 0.000 0.199 51 E C 1.502 178.099 176.600 -0.005 0.000 1.005 51 E CA 1.804 58.204 56.400 -0.000 0.000 0.810 51 E CB 0.053 29.741 29.700 -0.020 0.000 0.736 51 E HN 0.460 nan 8.360 nan 0.000 0.460 52 R N -2.108 118.390 120.500 -0.003 0.000 2.317 52 R HA 0.288 4.628 4.340 -0.001 0.000 0.208 52 R C 1.031 177.317 176.300 -0.023 0.000 0.914 52 R CA 0.574 56.668 56.100 -0.010 0.000 1.060 52 R CB 0.854 31.152 30.300 -0.004 0.000 1.015 52 R HN 0.295 nan 8.270 nan 0.000 0.498 53 G N -0.596 108.182 108.800 -0.038 0.000 2.260 53 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.179 53 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.179 53 G C 0.152 174.967 174.900 -0.143 0.000 1.002 53 G CA -0.306 44.751 45.100 -0.072 0.000 0.677 53 G HN 0.402 nan 8.290 nan 0.000 0.486 54 A N 0.447 123.171 122.820 -0.159 0.000 2.425 54 A HA 0.696 5.016 4.320 -0.001 0.000 0.249 54 A C 0.227 177.559 177.584 -0.419 0.000 1.084 54 A CA 0.279 52.110 52.037 -0.342 0.000 0.781 54 A CB 0.180 18.921 19.000 -0.432 0.000 1.019 54 A HN 0.739 nan 8.150 nan 0.000 0.490 55 I N 2.114 122.333 120.570 -0.585 0.000 2.382 55 I HA 0.275 4.445 4.170 -0.001 0.000 0.286 55 I C -1.100 174.741 176.117 -0.461 0.000 1.002 55 I CA -0.179 60.844 61.300 -0.460 0.000 1.135 55 I CB 1.169 38.821 38.000 -0.579 0.000 1.288 55 I HN 0.514 nan 8.210 nan 0.000 0.448 56 F N 6.806 126.735 119.950 -0.034 0.000 2.420 56 F HA 0.438 4.965 4.527 -0.000 0.000 0.352 56 F C 0.133 175.970 175.800 0.062 0.000 1.108 56 F CA -0.297 57.717 58.000 0.022 0.000 1.162 56 F CB 0.825 39.826 39.000 0.001 0.000 1.118 56 F HN 0.246 nan 8.300 nan 0.000 0.510 57 I N 2.314 123.032 120.570 0.247 0.000 2.689 57 I HA 0.286 4.455 4.170 -0.001 0.000 0.299 57 I C 0.413 176.653 176.117 0.206 0.000 1.059 57 I CA -0.252 61.172 61.300 0.208 0.000 1.055 57 I CB 2.127 40.260 38.000 0.223 0.000 1.243 57 I HN 0.553 nan 8.210 nan 0.000 0.425 58 E N 1.463 121.760 120.200 0.163 0.000 2.256 58 E HA 0.213 4.563 4.350 -0.001 0.000 0.198 58 E C -0.460 176.214 176.600 0.123 0.000 0.908 58 E CA 0.596 57.087 56.400 0.152 0.000 0.915 58 E CB 0.466 30.240 29.700 0.124 0.000 0.890 58 E HN 0.378 nan 8.360 nan 0.000 0.484 59 Q N 0.265 120.125 119.800 0.100 0.000 2.316 59 Q HA 0.301 4.641 4.340 -0.001 0.000 0.264 59 Q C 0.802 176.843 176.000 0.068 0.000 0.987 59 Q CA -0.221 55.626 55.803 0.073 0.000 0.852 59 Q CB 1.612 30.381 28.738 0.052 0.000 1.287 59 Q HN 0.232 nan 8.270 nan 0.000 0.448 60 I N 0.597 121.204 120.570 0.062 0.000 2.657 60 I HA -0.309 3.860 4.170 -0.001 0.000 0.261 60 I C 1.445 177.560 176.117 -0.003 0.000 1.212 60 I CA 0.814 62.138 61.300 0.040 0.000 1.453 60 I CB -0.044 37.990 38.000 0.057 0.000 1.092 60 I HN 0.465 nan 8.210 nan 0.000 0.452 61 S N 0.816 116.520 115.700 0.007 0.000 2.387 61 S HA -0.237 4.232 4.470 -0.001 0.000 0.230 61 S C 1.678 176.268 174.600 -0.016 0.000 1.035 61 S CA 1.512 59.708 58.200 -0.006 0.000 1.014 61 S CB -0.376 62.829 63.200 0.008 0.000 0.836 61 S HN 0.599 nan 8.310 nan 0.000 0.466 62 E N 0.765 120.968 120.200 0.006 0.000 2.358 62 E HA 0.036 4.385 4.350 -0.001 0.000 0.195 62 E C -0.140 176.434 176.600 -0.044 0.000 1.010 62 E CA 0.205 56.618 56.400 0.022 0.000 0.856 62 E CB -0.049 29.701 29.700 0.083 0.000 0.795 62 E HN 0.256 nan 8.360 nan 0.000 0.504 63 V N 3.714 123.537 119.914 -0.152 0.000 2.498 63 V HA 0.172 4.292 4.120 -0.001 0.000 0.279 63 V C -1.996 173.879 176.094 -0.365 0.000 1.048 63 V CA -1.692 60.330 62.300 -0.463 0.000 0.967 63 V CB 0.692 32.278 31.823 -0.394 0.000 0.988 63 V HN 0.038 nan 8.190 nan 0.000 0.473 64 P HA 0.341 nan 4.420 nan 0.000 0.281 64 P C -0.855 176.321 177.300 -0.208 0.000 1.264 64 P CA -0.813 62.149 63.100 -0.231 0.000 0.824 64 P CB 0.636 32.243 31.700 -0.155 0.000 1.092 65 D N 0.147 120.470 120.400 -0.128 0.000 2.525 65 D HA 0.253 4.893 4.640 -0.001 0.000 0.235 65 D C 1.589 177.829 176.300 -0.100 0.000 1.137 65 D CA 1.945 55.883 54.000 -0.104 0.000 0.868 65 D CB -0.326 40.433 40.800 -0.068 0.000 1.180 65 D HN 0.726 nan 8.370 nan 0.000 0.465 66 G N 0.612 109.351 108.800 -0.101 0.000 2.162 66 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.260 66 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.260 66 G C 0.484 175.325 174.900 -0.098 0.000 0.976 66 G CA 0.405 45.454 45.100 -0.084 0.000 0.655 66 G HN 0.833 nan 8.290 nan 0.000 0.533 67 A N -0.759 121.975 122.820 -0.143 0.000 2.257 67 A HA 0.825 5.145 4.320 -0.001 0.000 0.289 67 A C 0.245 177.734 177.584 -0.159 0.000 1.095 67 A CA -0.333 51.623 52.037 -0.136 0.000 0.836 67 A CB 0.586 19.418 19.000 -0.281 0.000 1.111 67 A HN 0.731 nan 8.150 nan 0.000 0.497 68 I N 0.607 121.113 120.570 -0.108 0.000 2.365 68 I HA 0.354 4.524 4.170 -0.001 0.000 0.291 68 I C -0.153 175.930 176.117 -0.057 0.000 1.004 68 I CA 0.153 61.358 61.300 -0.157 0.000 1.311 68 I CB 1.190 39.066 38.000 -0.207 0.000 1.401 68 I HN 0.455 nan 8.210 nan 0.000 0.491 69 L N 7.391 128.527 121.223 -0.145 0.000 2.410 69 L HA 0.627 4.966 4.340 -0.001 0.000 0.270 69 L C -1.195 175.560 176.870 -0.192 0.000 0.983 69 L CA -0.543 54.223 54.840 -0.123 0.000 0.822 69 L CB 1.702 43.650 42.059 -0.185 0.000 1.285 69 L HN 0.537 nan 8.230 nan 0.000 0.409 70 I N 4.073 124.591 120.570 -0.086 0.000 2.433 70 I HA 0.348 4.517 4.170 -0.001 0.000 0.292 70 I C -0.562 175.582 176.117 0.044 0.000 1.001 70 I CA -0.544 60.720 61.300 -0.061 0.000 1.119 70 I CB 1.906 39.932 38.000 0.044 0.000 1.289 70 I HN 0.432 nan 8.210 nan 0.000 0.438 71 F N 3.378 123.379 119.950 0.084 0.000 2.399 71 F HA 0.215 4.742 4.527 -0.000 0.000 0.342 71 F C 1.335 177.192 175.800 0.094 0.000 1.106 71 F CA -0.660 57.394 58.000 0.090 0.000 1.196 71 F CB 1.465 40.505 39.000 0.067 0.000 1.163 71 F HN 0.544 nan 8.300 nan 0.000 0.547 72 S N 2.163 118.064 115.700 0.334 0.000 2.608 72 S HA 0.327 4.797 4.470 -0.001 0.000 0.261 72 S C 1.075 175.706 174.600 0.051 0.000 1.314 72 S CA -0.355 57.973 58.200 0.212 0.000 0.992 72 S CB 1.394 64.813 63.200 0.366 0.000 0.935 72 S HN 0.788 nan 8.310 nan 0.000 0.564 73 A N 0.275 122.990 122.820 -0.175 0.000 2.076 73 A HA -0.084 4.236 4.320 -0.001 0.000 0.220 73 A C 1.696 179.133 177.584 -0.245 0.000 1.160 73 A CA 1.811 53.691 52.037 -0.262 0.000 0.653 73 A CB -1.331 17.461 19.000 -0.346 0.000 0.801 73 A HN 0.991 nan 8.150 nan 0.000 0.455 74 H N -1.236 117.850 119.070 0.026 0.000 2.512 74 H HA 0.401 4.956 4.556 -0.001 0.000 0.279 74 H C 1.343 176.695 175.328 0.040 0.000 0.999 74 H CA 0.431 56.502 56.048 0.037 0.000 1.283 74 H CB 0.038 29.828 29.762 0.047 0.000 1.421 74 H HN 0.753 nan 8.280 nan 0.000 0.554 75 G N -0.096 108.784 108.800 0.132 0.000 2.603 75 G HA2 0.038 3.998 3.960 -0.001 0.000 0.686 75 G HA3 0.038 3.998 3.960 -0.001 0.000 0.686 75 G C -0.791 174.145 174.900 0.060 0.000 1.286 75 G CA -0.550 44.613 45.100 0.105 0.000 0.871 75 G HN 0.744 nan 8.290 nan 0.000 0.568 76 V N -2.977 116.930 119.914 -0.013 0.000 3.159 76 V HA 0.977 5.097 4.120 -0.001 0.000 0.308 76 V C 0.631 176.620 176.094 -0.174 0.000 1.190 76 V CA 0.218 62.403 62.300 -0.191 0.000 1.037 76 V CB 1.320 32.793 31.823 -0.583 0.000 1.060 76 V HN 2.577 nan 8.190 nan 0.000 0.437 77 S N 0.986 116.574 115.700 -0.187 0.000 2.608 77 S HA 0.245 4.715 4.470 -0.001 0.000 0.261 77 S C 0.761 175.257 174.600 -0.173 0.000 1.314 77 S CA -0.214 57.879 58.200 -0.178 0.000 0.992 77 S CB 0.988 64.111 63.200 -0.128 0.000 0.935 77 S HN 0.822 nan 8.310 nan 0.000 0.564 78 Q N 0.661 120.375 119.800 -0.143 0.000 2.170 78 Q HA -0.053 4.286 4.340 -0.001 0.000 0.203 78 Q C 2.526 178.477 176.000 -0.082 0.000 0.976 78 Q CA 1.752 57.493 55.803 -0.102 0.000 0.858 78 Q CB -1.237 27.448 28.738 -0.089 0.000 0.907 78 Q HN 0.916 nan 8.270 nan 0.000 0.433 79 A N 0.191 122.963 122.820 -0.080 0.000 1.908 79 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 79 A C 2.429 179.982 177.584 -0.052 0.000 1.181 79 A CA 1.617 53.621 52.037 -0.056 0.000 0.627 79 A CB -0.616 18.355 19.000 -0.048 0.000 0.818 79 A HN 0.214 nan 8.150 nan 0.000 0.445 80 V N -0.141 119.721 119.914 -0.086 0.000 2.307 80 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 80 V C 2.625 178.681 176.094 -0.064 0.000 1.045 80 V CA 2.210 64.457 62.300 -0.088 0.000 1.024 80 V CB -0.801 30.919 31.823 -0.173 0.000 0.651 80 V HN 0.702 nan 8.190 nan 0.000 0.449 81 R N 0.652 121.065 120.500 -0.146 0.000 2.096 81 R HA -0.240 4.099 4.340 -0.001 0.000 0.240 81 R C 2.026 178.374 176.300 0.080 0.000 1.139 81 R CA 2.640 58.740 56.100 -0.000 0.000 0.952 81 R CB -0.434 29.834 30.300 -0.053 0.000 0.854 81 R HN 0.680 nan 8.270 nan 0.000 0.436 82 N N -0.301 118.408 118.700 0.016 0.000 2.270 82 N HA -0.173 4.566 4.740 -0.001 0.000 0.181 82 N C 1.644 177.164 175.510 0.016 0.000 1.016 82 N CA 1.048 54.105 53.050 0.012 0.000 0.870 82 N CB -0.042 38.439 38.487 -0.010 0.000 0.979 82 N HN 0.408 nan 8.380 nan 0.000 0.431 83 E N 1.361 121.572 120.200 0.018 0.000 2.085 83 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 83 E C 1.943 178.565 176.600 0.035 0.000 0.994 83 E CA 1.209 57.621 56.400 0.020 0.000 0.801 83 E CB -0.071 29.640 29.700 0.018 0.000 0.743 83 E HN 0.372 nan 8.360 nan 0.000 0.453 84 A N 1.101 123.973 122.820 0.087 0.000 1.933 84 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 84 A C 2.059 179.651 177.584 0.012 0.000 1.175 84 A CA 1.699 53.782 52.037 0.076 0.000 0.628 84 A CB -0.371 18.750 19.000 0.201 0.000 0.814 84 A HN 0.197 nan 8.150 nan 0.000 0.444 85 K N 0.339 120.754 120.400 0.026 0.000 2.148 85 K HA -0.101 4.219 4.320 -0.001 0.000 0.204 85 K C 2.198 178.787 176.600 -0.020 0.000 1.050 85 K CA 1.445 57.727 56.287 -0.008 0.000 0.942 85 K CB -0.167 32.335 32.500 0.004 0.000 0.724 85 K HN 0.651 nan 8.250 nan 0.000 0.446 86 S N 0.451 116.144 115.700 -0.012 0.000 2.515 86 S HA 0.002 4.472 4.470 -0.001 0.000 0.231 86 S C 0.762 175.346 174.600 -0.027 0.000 0.987 86 S CA 0.136 58.325 58.200 -0.018 0.000 0.936 86 S CB 0.030 63.223 63.200 -0.013 0.000 0.766 86 S HN 0.044 nan 8.310 nan 0.000 0.528 87 R N 1.446 121.926 120.500 -0.034 0.000 2.720 87 R HA 0.342 4.681 4.340 -0.001 0.000 0.272 87 R C -1.136 175.126 176.300 -0.064 0.000 0.991 87 R CA -0.608 55.463 56.100 -0.048 0.000 1.010 87 R CB 0.569 30.838 30.300 -0.052 0.000 1.141 87 R HN 0.208 nan 8.270 nan 0.000 0.494 88 D N 2.324 122.682 120.400 -0.069 0.000 2.508 88 D HA 0.233 4.873 4.640 -0.001 0.000 0.224 88 D C -0.753 175.484 176.300 -0.105 0.000 1.171 88 D CA 0.143 54.097 54.000 -0.077 0.000 1.006 88 D CB -0.434 40.327 40.800 -0.064 0.000 1.073 88 D HN 0.239 nan 8.370 nan 0.000 0.513 89 L N 1.298 122.446 121.223 -0.126 0.000 2.424 89 L HA 0.435 4.775 4.340 -0.001 0.000 0.258 89 L C -0.052 176.689 176.870 -0.216 0.000 0.995 89 L CA -0.987 53.750 54.840 -0.171 0.000 0.821 89 L CB 2.500 44.453 42.059 -0.177 0.000 1.383 89 L HN -0.075 nan 8.230 nan 0.000 0.410 90 T N 1.903 116.291 114.554 -0.277 0.000 2.733 90 T HA 0.401 4.751 4.350 -0.001 0.000 0.294 90 T C -0.435 173.928 174.700 -0.560 0.000 0.956 90 T CA -0.305 61.545 62.100 -0.417 0.000 0.987 90 T CB 1.405 70.016 68.868 -0.428 0.000 0.920 90 T HN 0.359 nan 8.240 nan 0.000 0.470 91 V N 4.464 123.988 119.914 -0.650 0.000 2.513 91 V HA 0.817 4.936 4.120 -0.001 0.000 0.299 91 V C -1.574 174.003 176.094 -0.862 0.000 1.035 91 V CA -0.890 60.996 62.300 -0.690 0.000 0.889 91 V CB 0.858 32.287 31.823 -0.656 0.000 0.988 91 V HN 0.690 nan 8.190 nan 0.000 0.440 92 F N 3.828 123.605 119.950 -0.288 0.000 2.508 92 F HA 0.613 5.139 4.527 -0.001 0.000 0.325 92 F C -0.063 175.623 175.800 -0.191 0.000 1.090 92 F CA -0.730 57.164 58.000 -0.178 0.000 0.945 92 F CB 1.807 40.748 39.000 -0.099 0.000 1.156 92 F HN 0.586 nan 8.300 nan 0.000 0.463 93 D N 1.699 122.167 120.400 0.113 0.000 2.414 93 D HA 0.482 5.122 4.640 -0.001 0.000 0.232 93 D C 0.193 176.572 176.300 0.133 0.000 1.070 93 D CA -0.320 53.769 54.000 0.148 0.000 0.839 93 D CB 1.704 42.629 40.800 0.208 0.000 1.079 93 D HN 0.596 nan 8.370 nan 0.000 0.521 94 A N 3.150 126.048 122.820 0.130 0.000 2.251 94 A HA 0.140 4.460 4.320 -0.001 0.000 0.209 94 A C 0.950 178.543 177.584 0.015 0.000 1.187 94 A CA -0.087 51.987 52.037 0.061 0.000 0.823 94 A CB -0.378 18.653 19.000 0.052 0.000 0.846 94 A HN 0.512 nan 8.150 nan 0.000 0.486 95 T N 0.669 115.246 114.554 0.038 0.000 2.905 95 T HA 0.059 4.409 4.350 -0.001 0.000 0.299 95 T C 0.450 175.080 174.700 -0.116 0.000 1.024 95 T CA 0.220 62.299 62.100 -0.035 0.000 1.151 95 T CB -0.028 68.815 68.868 -0.042 0.000 0.987 95 T HN 0.437 nan 8.240 nan 0.000 0.535 96 C N 6.839 126.048 119.300 -0.152 0.000 2.648 96 C HA 0.179 4.639 4.460 -0.001 0.000 0.419 96 C C -0.716 174.080 174.990 -0.323 0.000 1.352 96 C CA -1.767 57.122 59.018 -0.215 0.000 1.816 96 C CB -0.029 27.639 27.740 -0.119 0.000 2.598 96 C HN 0.708 nan 8.230 nan 0.000 0.598 97 P HA -0.125 nan 4.420 nan 0.000 0.218 97 P C 1.271 178.382 177.300 -0.316 0.000 1.146 97 P CA 1.183 63.972 63.100 -0.518 0.000 0.813 97 P CB 0.027 31.163 31.700 -0.941 0.000 0.778 98 L N -1.850 119.232 121.223 -0.234 0.000 2.395 98 L HA -0.045 4.295 4.340 -0.001 0.000 0.218 98 L C 2.171 178.990 176.870 -0.086 0.000 1.130 98 L CA 1.261 56.067 54.840 -0.057 0.000 0.826 98 L CB -1.332 40.785 42.059 0.097 0.000 0.941 98 L HN -0.094 nan 8.230 nan 0.000 0.451 99 V N -1.341 118.476 119.914 -0.161 0.000 2.379 99 V HA -0.162 3.958 4.120 -0.001 0.000 0.243 99 V C 2.352 178.183 176.094 -0.438 0.000 1.035 99 V CA 1.613 63.774 62.300 -0.232 0.000 1.035 99 V CB -0.509 31.180 31.823 -0.222 0.000 0.673 99 V HN 0.373 nan 8.190 nan 0.000 0.457 100 T N 0.022 114.308 114.554 -0.447 0.000 2.737 100 T HA -0.313 4.036 4.350 -0.001 0.000 0.269 100 T C 1.921 176.523 174.700 -0.164 0.000 1.040 100 T CA 2.061 63.936 62.100 -0.375 0.000 1.142 100 T CB -0.266 68.469 68.868 -0.223 0.000 0.861 100 T HN 0.442 nan 8.240 nan 0.000 0.456 101 K N 0.731 121.058 120.400 -0.123 0.000 2.063 101 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 101 K C 2.159 178.748 176.600 -0.018 0.000 1.048 101 K CA 1.325 57.581 56.287 -0.053 0.000 0.928 101 K CB -0.249 32.227 32.500 -0.040 0.000 0.713 101 K HN 0.225 nan 8.250 nan 0.000 0.442 102 V N 0.785 120.691 119.914 -0.013 0.000 2.358 102 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 102 V C 2.116 178.284 176.094 0.124 0.000 1.047 102 V CA 1.816 64.140 62.300 0.040 0.000 1.035 102 V CB -0.822 31.034 31.823 0.055 0.000 0.658 102 V HN 0.371 nan 8.190 nan 0.000 0.452 103 H N -0.067 118.986 119.070 -0.027 0.000 2.321 103 H HA -0.172 4.383 4.556 -0.001 0.000 0.295 103 H C 2.285 177.594 175.328 -0.030 0.000 1.102 103 H CA 1.948 57.980 56.048 -0.028 0.000 1.266 103 H CB -0.537 29.205 29.762 -0.033 0.000 1.363 103 H HN 0.332 nan 8.280 nan 0.000 0.492 104 M N -0.126 119.540 119.600 0.109 0.000 2.229 104 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 104 M C 1.828 178.134 176.300 0.010 0.000 1.063 104 M CA 1.238 56.561 55.300 0.038 0.000 1.114 104 M CB 0.074 32.683 32.600 0.015 0.000 1.387 104 M HN 0.190 nan 8.290 nan 0.000 0.420 105 E N -0.119 120.087 120.200 0.010 0.000 2.158 105 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 105 E C 2.220 178.819 176.600 -0.001 0.000 0.982 105 E CA 1.024 57.418 56.400 -0.010 0.000 0.823 105 E CB -0.305 29.378 29.700 -0.029 0.000 0.766 105 E HN 0.335 nan 8.360 nan 0.000 0.468 106 V N 1.831 121.757 119.914 0.019 0.000 2.343 106 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 106 V C 2.492 178.581 176.094 -0.007 0.000 1.051 106 V CA 1.788 64.113 62.300 0.043 0.000 1.036 106 V CB -0.913 30.936 31.823 0.044 0.000 0.654 106 V HN 0.223 nan 8.190 nan 0.000 0.451 107 A N 0.001 122.795 122.820 -0.044 0.000 1.883 107 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 107 A C 2.325 179.849 177.584 -0.101 0.000 1.186 107 A CA 2.248 54.227 52.037 -0.095 0.000 0.624 107 A CB -0.566 18.395 19.000 -0.065 0.000 0.822 107 A HN 0.450 nan 8.150 nan 0.000 0.444 108 R N -0.385 120.080 120.500 -0.059 0.000 2.096 108 R HA -0.139 4.200 4.340 -0.001 0.000 0.240 108 R C 2.374 178.640 176.300 -0.057 0.000 1.139 108 R CA 1.843 57.912 56.100 -0.053 0.000 0.952 108 R CB -0.612 29.667 30.300 -0.035 0.000 0.854 108 R HN 0.505 nan 8.270 nan 0.000 0.436 109 A N -0.878 121.923 122.820 -0.032 0.000 1.902 109 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 109 A C 2.190 179.739 177.584 -0.058 0.000 1.181 109 A CA 1.929 53.971 52.037 0.008 0.000 0.623 109 A CB -0.968 18.089 19.000 0.094 0.000 0.818 109 A HN 0.410 nan 8.150 nan 0.000 0.443 110 S N -0.702 114.832 115.700 -0.276 0.000 2.370 110 S HA -0.225 4.245 4.470 -0.001 0.000 0.226 110 S C 2.203 176.584 174.600 -0.364 0.000 1.033 110 S CA 1.640 59.396 58.200 -0.739 0.000 1.011 110 S CB -0.367 62.285 63.200 -0.913 0.000 0.852 110 S HN 0.605 nan 8.310 nan 0.000 0.457 111 R N 0.281 120.647 120.500 -0.223 0.000 2.091 111 R HA 0.001 4.341 4.340 -0.001 0.000 0.238 111 R C 2.362 178.603 176.300 -0.098 0.000 1.136 111 R CA 1.642 57.657 56.100 -0.141 0.000 0.959 111 R CB -0.241 29.999 30.300 -0.100 0.000 0.856 111 R HN 0.418 nan 8.270 nan 0.000 0.437 112 R N -0.359 120.096 120.500 -0.075 0.000 2.323 112 R HA 0.056 4.396 4.340 -0.001 0.000 0.198 112 R C 1.008 177.293 176.300 -0.025 0.000 0.988 112 R CA 0.535 56.612 56.100 -0.040 0.000 1.041 112 R CB 0.195 30.481 30.300 -0.023 0.000 0.926 112 R HN 0.382 nan 8.270 nan 0.000 0.476 113 G N 1.883 110.659 108.800 -0.041 0.000 2.225 113 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.267 113 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.267 113 G C -0.379 174.563 174.900 0.069 0.000 1.024 113 G CA 0.286 45.391 45.100 0.008 0.000 0.784 113 G HN 0.433 nan 8.290 nan 0.000 0.507 114 E N 0.369 120.617 120.200 0.081 0.000 2.216 114 E HA 0.402 4.752 4.350 -0.001 0.000 0.279 114 E C 0.395 177.073 176.600 0.131 0.000 0.997 114 E CA -0.552 55.895 56.400 0.079 0.000 0.817 114 E CB 0.962 30.686 29.700 0.039 0.000 1.096 114 E HN 0.570 nan 8.360 nan 0.000 0.393 115 E N 1.109 121.338 120.200 0.048 0.000 2.404 115 E HA 0.164 4.514 4.350 -0.001 0.000 0.261 115 E C -0.660 175.883 176.600 -0.095 0.000 1.074 115 E CA 0.220 56.583 56.400 -0.061 0.000 0.917 115 E CB 0.934 30.655 29.700 0.035 0.000 0.965 115 E HN 0.215 nan 8.360 nan 0.000 0.433 116 S N 1.288 116.819 115.700 -0.281 0.000 2.542 116 S HA 0.529 4.999 4.470 -0.001 0.000 0.293 116 S C -0.613 173.892 174.600 -0.159 0.000 1.089 116 S CA -0.660 57.437 58.200 -0.172 0.000 0.961 116 S CB 0.891 64.003 63.200 -0.147 0.000 1.062 116 S HN 0.305 nan 8.310 nan 0.000 0.483 117 I N 2.609 123.171 120.570 -0.013 0.000 2.410 117 I HA 0.372 4.542 4.170 -0.001 0.000 0.286 117 I C -0.800 175.358 176.117 0.070 0.000 1.009 117 I CA -0.386 60.941 61.300 0.046 0.000 1.111 117 I CB 1.292 39.335 38.000 0.071 0.000 1.262 117 I HN 0.313 nan 8.210 nan 0.000 0.443 118 L N 7.387 128.624 121.223 0.024 0.000 2.275 118 L HA 0.553 4.893 4.340 -0.001 0.000 0.288 118 L C -0.438 176.446 176.870 0.024 0.000 1.046 118 L CA -0.590 54.269 54.840 0.031 0.000 0.805 118 L CB 1.165 43.218 42.059 -0.010 0.000 1.193 118 L HN 0.548 nan 8.230 nan 0.000 0.426 119 I N 4.776 125.366 120.570 0.032 0.000 2.325 119 I HA 0.541 4.711 4.170 -0.001 0.000 0.291 119 I C 0.618 176.678 176.117 -0.096 0.000 1.019 119 I CA -0.077 61.207 61.300 -0.028 0.000 1.302 119 I CB 1.241 39.231 38.000 -0.017 0.000 1.401 119 I HN 0.720 nan 8.210 nan 0.000 0.485 120 G N 4.979 113.677 108.800 -0.171 0.000 2.349 120 G HA2 0.297 4.256 3.960 -0.001 0.000 0.294 120 G HA3 0.297 4.256 3.960 -0.001 0.000 0.294 120 G C -1.595 173.119 174.900 -0.310 0.000 1.380 120 G CA -0.731 44.202 45.100 -0.279 0.000 0.811 120 G HN 0.491 nan 8.290 nan 0.000 0.519 121 H N 0.337 119.415 119.070 0.013 0.000 2.504 121 H HA 0.625 5.181 4.556 -0.001 0.000 0.322 121 H C 0.811 176.178 175.328 0.064 0.000 1.055 121 H CA 0.184 56.258 56.048 0.043 0.000 1.231 121 H CB 1.378 31.178 29.762 0.064 0.000 1.417 121 H HN 0.829 nan 8.280 nan 0.000 0.472 122 A N 1.916 124.831 122.820 0.158 0.000 2.567 122 A HA 0.338 4.658 4.320 -0.001 0.000 0.240 122 A C 1.506 179.151 177.584 0.102 0.000 1.053 122 A CA 0.950 53.047 52.037 0.100 0.000 0.755 122 A CB -0.514 18.530 19.000 0.072 0.000 0.978 122 A HN 1.076 nan 8.150 nan 0.000 0.507 123 G N 0.678 109.525 108.800 0.079 0.000 2.199 123 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.254 123 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.254 123 G C 0.370 175.305 174.900 0.057 0.000 0.982 123 G CA 0.478 45.609 45.100 0.052 0.000 0.632 123 G HN 1.338 nan 8.290 nan 0.000 0.529 124 H N 2.736 121.816 119.070 0.017 0.000 2.803 124 H HA 0.246 4.802 4.556 -0.000 0.000 0.330 124 H C -0.602 174.708 175.328 -0.031 0.000 1.057 124 H CA -0.676 55.378 56.048 0.010 0.000 1.458 124 H CB 1.673 31.478 29.762 0.071 0.000 1.470 124 H HN 0.154 nan 8.280 nan 0.000 0.560 125 P HA -0.177 nan 4.420 nan 0.000 0.218 125 P C 1.235 178.618 177.300 0.138 0.000 1.148 125 P CA 1.184 64.247 63.100 -0.062 0.000 0.822 125 P CB 0.340 31.753 31.700 -0.478 0.000 0.784 126 E N -0.001 120.432 120.200 0.389 0.000 2.110 126 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 126 E C 1.934 178.603 176.600 0.115 0.000 0.988 126 E CA 0.903 57.432 56.400 0.214 0.000 0.804 126 E CB -0.178 29.580 29.700 0.097 0.000 0.745 126 E HN -0.015 nan 8.360 nan 0.000 0.458 127 V N 1.127 121.097 119.914 0.094 0.000 2.379 127 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 127 V C 2.363 178.472 176.094 0.025 0.000 1.044 127 V CA 2.064 64.388 62.300 0.041 0.000 1.036 127 V CB -0.455 31.399 31.823 0.051 0.000 0.664 127 V HN 0.350 nan 8.190 nan 0.000 0.453 128 E N 0.344 120.564 120.200 0.034 0.000 2.077 128 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 128 E C 2.249 178.826 176.600 -0.038 0.000 0.989 128 E CA 1.433 57.829 56.400 -0.006 0.000 0.800 128 E CB -0.408 29.285 29.700 -0.012 0.000 0.746 128 E HN 0.573 nan 8.360 nan 0.000 0.452 129 G N -0.288 108.501 108.800 -0.018 0.000 2.404 129 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.215 129 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.215 129 G C 1.616 176.384 174.900 -0.219 0.000 1.174 129 G CA 1.278 46.342 45.100 -0.060 0.000 0.780 129 G HN 0.264 nan 8.290 nan 0.000 0.537 130 T N 1.347 115.843 114.554 -0.096 0.000 2.732 130 T HA -0.039 4.311 4.350 -0.001 0.000 0.261 130 T C 2.526 177.143 174.700 -0.139 0.000 1.040 130 T CA 1.208 63.216 62.100 -0.154 0.000 1.145 130 T CB -0.228 68.668 68.868 0.048 0.000 0.866 130 T HN 0.143 nan 8.240 nan 0.000 0.427 131 M N 1.052 120.605 119.600 -0.078 0.000 2.267 131 M HA -0.011 4.468 4.480 -0.001 0.000 0.263 131 M C 2.375 178.638 176.300 -0.062 0.000 1.063 131 M CA 1.236 56.496 55.300 -0.066 0.000 1.090 131 M CB -0.432 32.132 32.600 -0.060 0.000 1.392 131 M HN 0.330 nan 8.290 nan 0.000 0.422 132 G N -0.626 108.110 108.800 -0.106 0.000 2.848 132 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.208 132 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.208 132 G C 1.254 176.068 174.900 -0.143 0.000 1.152 132 G CA 0.100 45.135 45.100 -0.109 0.000 0.789 132 G HN 0.353 nan 8.290 nan 0.000 0.531 133 Q N -0.673 119.023 119.800 -0.173 0.000 2.360 133 Q HA 0.125 4.465 4.340 -0.001 0.000 0.202 133 Q C -0.522 175.426 176.000 -0.087 0.000 0.915 133 Q CA -0.265 55.437 55.803 -0.168 0.000 0.943 133 Q CB 0.331 28.928 28.738 -0.235 0.000 1.064 133 Q HN 0.609 nan 8.270 nan 0.000 0.511 134 Y N 1.467 121.683 120.300 -0.140 0.000 2.353 134 Y HA 0.116 4.666 4.550 -0.000 0.000 0.340 134 Y C 1.046 176.880 175.900 -0.110 0.000 0.972 134 Y CA -0.261 57.765 58.100 -0.124 0.000 1.157 134 Y CB 0.977 39.350 38.460 -0.143 0.000 1.157 134 Y HN 0.003 nan 8.280 nan 0.000 0.495 135 S N 1.749 117.273 115.700 -0.292 0.000 2.524 135 S HA 0.090 4.560 4.470 -0.001 0.000 0.222 135 S C 0.328 174.859 174.600 -0.115 0.000 1.040 135 S CA -0.371 57.742 58.200 -0.144 0.000 0.915 135 S CB -0.259 62.851 63.200 -0.149 0.000 0.831 135 S HN 0.744 nan 8.310 nan 0.000 0.492 136 N N 3.288 121.836 118.700 -0.254 0.000 2.402 136 N HA 0.244 4.984 4.740 -0.001 0.000 0.259 136 N C -2.110 173.449 175.510 0.081 0.000 1.167 136 N CA -1.653 51.324 53.050 -0.122 0.000 0.949 136 N CB 1.020 39.362 38.487 -0.241 0.000 1.212 136 N HN 0.105 nan 8.380 nan 0.000 0.493 137 P HA -0.107 nan 4.420 nan 0.000 0.226 137 P C 0.227 177.560 177.300 0.055 0.000 1.153 137 P CA 1.000 64.131 63.100 0.053 0.000 0.777 137 P CB 0.273 31.987 31.700 0.023 0.000 0.794 138 E N -0.671 119.557 120.200 0.047 0.000 2.358 138 E HA 0.022 4.371 4.350 -0.001 0.000 0.195 138 E C 1.530 178.170 176.600 0.067 0.000 1.010 138 E CA 0.586 57.012 56.400 0.043 0.000 0.856 138 E CB -0.159 29.554 29.700 0.022 0.000 0.795 138 E HN 0.274 nan 8.360 nan 0.000 0.504 139 G N 0.548 109.420 108.800 0.120 0.000 3.365 139 G HA2 0.552 4.512 3.960 -0.001 0.000 0.185 139 G HA3 0.552 4.512 3.960 -0.001 0.000 0.185 139 G C -0.003 174.918 174.900 0.035 0.000 1.565 139 G CA 0.184 45.370 45.100 0.143 0.000 0.984 139 G HN 0.293 nan 8.290 nan 0.000 0.604 140 G N -1.712 106.946 108.800 -0.237 0.000 2.404 140 G HA2 0.441 4.400 3.960 -0.001 0.000 0.298 140 G HA3 0.441 4.400 3.960 -0.001 0.000 0.298 140 G C -1.576 172.419 174.900 -1.508 0.000 1.577 140 G CA -0.547 44.106 45.100 -0.746 0.000 0.847 140 G HN 0.419 nan 8.290 nan 0.000 0.598 141 M N 1.565 120.276 119.600 -1.481 0.000 2.093 141 M HA 0.476 4.956 4.480 -0.001 0.000 0.297 141 M C -1.670 174.109 176.300 -0.869 0.000 0.938 141 M CA -0.615 53.996 55.300 -1.148 0.000 0.920 141 M CB 1.286 33.438 32.600 -0.747 0.000 1.517 141 M HN 0.593 nan 8.290 nan 0.000 0.427 142 Y N 2.920 123.091 120.300 -0.216 0.000 2.485 142 Y HA 0.594 5.144 4.550 -0.000 0.000 0.345 142 Y C -0.251 175.593 175.900 -0.094 0.000 0.998 142 Y CA -1.013 57.007 58.100 -0.133 0.000 1.059 142 Y CB 2.240 40.626 38.460 -0.124 0.000 1.234 142 Y HN 0.464 nan 8.280 nan 0.000 0.461 143 L N 5.070 126.348 121.223 0.091 0.000 2.307 143 L HA 0.760 5.100 4.340 -0.001 0.000 0.284 143 L C -1.032 175.864 176.870 0.043 0.000 1.023 143 L CA -0.925 53.939 54.840 0.040 0.000 0.810 143 L CB 1.326 43.399 42.059 0.022 0.000 1.231 143 L HN 0.645 nan 8.230 nan 0.000 0.423 144 V N 1.880 121.807 119.914 0.021 0.000 2.823 144 V HA 0.588 4.707 4.120 -0.001 0.000 0.312 144 V C 0.007 176.096 176.094 -0.009 0.000 1.072 144 V CA -0.539 61.767 62.300 0.010 0.000 0.937 144 V CB 1.952 33.775 31.823 0.000 0.000 1.013 144 V HN 0.895 nan 8.190 nan 0.000 0.430 145 E N 2.207 122.412 120.200 0.008 0.000 2.508 145 E HA 0.248 4.597 4.350 -0.001 0.000 0.217 145 E C 0.466 177.078 176.600 0.021 0.000 0.896 145 E CA 0.615 57.020 56.400 0.007 0.000 1.118 145 E CB 1.212 30.957 29.700 0.075 0.000 1.133 145 E HN 0.893 nan 8.360 nan 0.000 0.526 146 S N -0.160 115.555 115.700 0.024 0.000 2.618 146 S HA 0.354 4.823 4.470 -0.001 0.000 0.277 146 S C -2.552 172.070 174.600 0.036 0.000 1.138 146 S CA -1.384 56.837 58.200 0.035 0.000 0.844 146 S CB 2.200 65.430 63.200 0.050 0.000 1.127 146 S HN -0.337 nan 8.310 nan 0.000 0.474 147 P HA -0.108 nan 4.420 nan 0.000 0.216 147 P C 0.881 178.302 177.300 0.203 0.000 1.150 147 P CA 1.570 64.740 63.100 0.115 0.000 0.843 147 P CB -0.096 31.695 31.700 0.152 0.000 0.787 148 D N -0.836 119.658 120.400 0.157 0.000 2.123 148 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 148 D C 1.435 177.812 176.300 0.128 0.000 0.992 148 D CA 1.302 55.397 54.000 0.159 0.000 0.833 148 D CB -0.472 40.380 40.800 0.086 0.000 0.954 148 D HN 0.028 nan 8.370 nan 0.000 0.455 149 D N -0.601 119.841 120.400 0.071 0.000 2.144 149 D HA -0.111 4.529 4.640 -0.001 0.000 0.199 149 D C 2.251 178.557 176.300 0.010 0.000 0.984 149 D CA 0.472 54.495 54.000 0.039 0.000 0.834 149 D CB -0.260 40.556 40.800 0.026 0.000 0.955 149 D HN 0.177 nan 8.370 nan 0.000 0.465 150 V N -0.135 119.757 119.914 -0.038 0.000 2.295 150 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 150 V C 1.942 177.854 176.094 -0.303 0.000 1.049 150 V CA 1.325 63.517 62.300 -0.179 0.000 1.024 150 V CB -0.643 30.983 31.823 -0.328 0.000 0.648 150 V HN 0.287 nan 8.190 nan 0.000 0.447 151 W N 0.179 121.433 121.300 -0.077 0.000 2.611 151 W HA -0.025 4.635 4.660 -0.000 0.000 0.251 151 W C 2.176 178.651 176.519 -0.074 0.000 1.265 151 W CA 0.655 57.934 57.345 -0.109 0.000 1.295 151 W CB -0.087 29.315 29.460 -0.096 0.000 1.129 151 W HN 0.144 nan 8.180 nan 0.000 0.630 152 K N -0.387 120.073 120.400 0.099 0.000 2.374 152 K HA 0.168 4.487 4.320 -0.001 0.000 0.202 152 K C 0.478 177.087 176.600 0.015 0.000 1.040 152 K CA -0.229 56.096 56.287 0.063 0.000 1.085 152 K CB 0.406 32.940 32.500 0.057 0.000 0.873 152 K HN -0.051 nan 8.250 nan 0.000 0.539 153 L N 2.846 124.069 121.223 0.001 0.000 2.367 153 L HA 0.104 4.444 4.340 -0.001 0.000 0.275 153 L C 0.068 176.916 176.870 -0.037 0.000 1.129 153 L CA 0.244 55.057 54.840 -0.045 0.000 0.839 153 L CB 0.866 42.920 42.059 -0.009 0.000 1.133 153 L HN 0.152 nan 8.230 nan 0.000 0.453 154 T N 2.188 116.657 114.554 -0.142 0.000 2.824 154 T HA 0.620 4.969 4.350 -0.001 0.000 0.280 154 T C -0.477 174.058 174.700 -0.276 0.000 0.995 154 T CA -0.679 61.350 62.100 -0.119 0.000 1.009 154 T CB 1.839 70.662 68.868 -0.075 0.000 0.955 154 T HN 0.282 nan 8.240 nan 0.000 0.452 155 V N 3.697 123.508 119.914 -0.173 0.000 2.823 155 V HA 0.403 4.523 4.120 -0.001 0.000 0.312 155 V C 0.931 176.988 176.094 -0.063 0.000 1.072 155 V CA -0.972 61.204 62.300 -0.207 0.000 0.937 155 V CB 2.278 33.929 31.823 -0.285 0.000 1.013 155 V HN 1.001 nan 8.190 nan 0.000 0.430 156 K N 1.787 122.183 120.400 -0.008 0.000 2.062 156 K HA 0.017 4.337 4.320 -0.001 0.000 0.205 156 K C 0.725 177.331 176.600 0.011 0.000 1.051 156 K CA 1.206 57.503 56.287 0.017 0.000 0.941 156 K CB 0.115 32.641 32.500 0.043 0.000 0.719 156 K HN 0.614 nan 8.250 nan 0.000 0.440 157 N N 0.924 119.625 118.700 0.001 0.000 2.648 157 N HA 0.002 4.742 4.740 -0.001 0.000 0.261 157 N C -0.080 175.416 175.510 -0.023 0.000 1.138 157 N CA -0.123 52.928 53.050 0.002 0.000 0.804 157 N CB 0.922 39.414 38.487 0.009 0.000 1.237 157 N HN 0.149 nan 8.380 nan 0.000 0.532 158 E N 1.776 121.973 120.200 -0.006 0.000 2.516 158 E HA -0.092 4.257 4.350 -0.001 0.000 0.199 158 E C 0.220 176.834 176.600 0.023 0.000 1.069 158 E CA 0.604 56.995 56.400 -0.014 0.000 0.876 158 E CB 0.211 30.010 29.700 0.165 0.000 0.843 158 E HN 0.523 nan 8.360 nan 0.000 0.530 159 E N 1.205 121.419 120.200 0.022 0.000 2.230 159 E HA 0.010 4.359 4.350 -0.001 0.000 0.192 159 E C 0.201 176.808 176.600 0.012 0.000 0.987 159 E CA 0.663 57.078 56.400 0.026 0.000 0.841 159 E CB 0.254 29.970 29.700 0.026 0.000 0.783 159 E HN 0.156 nan 8.360 nan 0.000 0.481 160 K N 0.972 121.370 120.400 -0.004 0.000 2.484 160 K HA 0.426 4.745 4.320 -0.001 0.000 0.226 160 K C -0.360 176.224 176.600 -0.026 0.000 1.031 160 K CA -0.142 56.142 56.287 -0.005 0.000 1.026 160 K CB 1.330 33.833 32.500 0.004 0.000 1.412 160 K HN -0.025 nan 8.250 nan 0.000 0.492 161 L N 1.202 122.404 121.223 -0.035 0.000 2.445 161 L HA 0.413 4.753 4.340 -0.001 0.000 0.262 161 L C -0.450 176.411 176.870 -0.014 0.000 0.974 161 L CA -0.577 54.224 54.840 -0.065 0.000 0.822 161 L CB 2.469 44.424 42.059 -0.173 0.000 1.339 161 L HN 0.541 nan 8.230 nan 0.000 0.409 162 S N 1.552 117.250 115.700 -0.004 0.000 2.599 162 S HA 0.801 5.270 4.470 -0.001 0.000 0.287 162 S C -0.938 173.707 174.600 0.075 0.000 1.105 162 S CA -0.688 57.520 58.200 0.013 0.000 0.899 162 S CB 2.270 65.452 63.200 -0.030 0.000 1.100 162 S HN 0.448 nan 8.310 nan 0.000 0.482 163 F N -0.114 119.819 119.950 -0.028 0.000 2.577 163 F HA 0.961 5.488 4.527 -0.000 0.000 0.318 163 F C -1.136 174.656 175.800 -0.014 0.000 1.065 163 F CA -1.242 56.743 58.000 -0.026 0.000 0.929 163 F CB 1.391 40.379 39.000 -0.019 0.000 1.237 163 F HN 0.581 nan 8.300 nan 0.000 0.468 164 M N 1.206 120.868 119.600 0.103 0.000 2.667 164 M HA 0.659 5.139 4.480 -0.001 0.000 0.286 164 M C -0.986 175.404 176.300 0.150 0.000 1.270 164 M CA -0.353 54.959 55.300 0.021 0.000 0.826 164 M CB 2.706 35.306 32.600 -0.000 0.000 1.743 164 M HN 0.734 nan 8.290 nan 0.000 0.460 165 T N 0.122 114.727 114.554 0.086 0.000 2.909 165 T HA 0.404 4.754 4.350 -0.001 0.000 0.299 165 T C -1.294 173.416 174.700 0.017 0.000 1.073 165 T CA -0.760 61.383 62.100 0.072 0.000 0.999 165 T CB 2.005 70.937 68.868 0.107 0.000 1.098 165 T HN 0.640 nan 8.240 nan 0.000 0.477 166 Q N 0.917 120.701 119.800 -0.027 0.000 2.395 166 Q HA 0.114 4.454 4.340 -0.001 0.000 0.271 166 Q C 1.239 177.219 176.000 -0.033 0.000 1.026 166 Q CA 0.265 56.034 55.803 -0.058 0.000 0.900 166 Q CB 0.687 29.342 28.738 -0.138 0.000 1.266 166 Q HN 0.879 nan 8.270 nan 0.000 0.430 167 T N -1.410 113.128 114.554 -0.026 0.000 3.055 167 T HA -0.064 4.286 4.350 -0.001 0.000 0.265 167 T C 1.222 175.925 174.700 0.004 0.000 1.111 167 T CA 1.083 63.183 62.100 0.000 0.000 1.118 167 T CB -0.193 68.681 68.868 0.010 0.000 0.909 167 T HN 0.712 nan 8.240 nan 0.000 0.501 168 T N -0.341 114.212 114.554 -0.002 0.000 3.228 168 T HA 0.510 4.860 4.350 -0.001 0.000 0.278 168 T C 0.321 175.052 174.700 0.051 0.000 1.014 168 T CA -0.704 61.413 62.100 0.029 0.000 0.904 168 T CB -0.486 68.419 68.868 0.062 0.000 1.110 168 T HN 0.311 nan 8.240 nan 0.000 0.541 169 L N 1.700 122.941 121.223 0.030 0.000 2.466 169 L HA 0.436 4.776 4.340 -0.001 0.000 0.257 169 L C 1.084 177.989 176.870 0.059 0.000 1.189 169 L CA -0.888 53.983 54.840 0.051 0.000 0.813 169 L CB 0.487 42.537 42.059 -0.015 0.000 1.118 169 L HN 0.221 nan 8.230 nan 0.000 0.471 170 S N 0.197 115.944 115.700 0.078 0.000 2.544 170 S HA 0.036 4.506 4.470 -0.001 0.000 0.290 170 S C 1.076 175.698 174.600 0.037 0.000 1.276 170 S CA -0.686 57.546 58.200 0.053 0.000 1.075 170 S CB 0.755 63.989 63.200 0.058 0.000 0.849 170 S HN 0.398 nan 8.310 nan 0.000 0.494 171 V N 4.794 124.726 119.914 0.031 0.000 2.343 171 V HA -0.105 4.015 4.120 -0.001 0.000 0.247 171 V C 2.038 178.148 176.094 0.026 0.000 1.051 171 V CA 2.112 64.430 62.300 0.029 0.000 1.036 171 V CB -0.602 31.238 31.823 0.029 0.000 0.654 171 V HN 0.804 nan 8.190 nan 0.000 0.451 172 D N -0.151 120.262 120.400 0.023 0.000 2.149 172 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 172 D C 1.865 178.175 176.300 0.018 0.000 0.972 172 D CA 1.176 55.187 54.000 0.019 0.000 0.835 172 D CB -0.310 40.499 40.800 0.015 0.000 0.966 172 D HN 0.413 nan 8.370 nan 0.000 0.476 173 D N -0.088 120.325 120.400 0.023 0.000 2.144 173 D HA -0.070 4.570 4.640 -0.001 0.000 0.200 173 D C 1.913 178.220 176.300 0.012 0.000 0.978 173 D CA 0.963 54.978 54.000 0.024 0.000 0.833 173 D CB -0.431 40.394 40.800 0.042 0.000 0.961 173 D HN 0.141 nan 8.370 nan 0.000 0.470 174 T N -0.309 114.250 114.554 0.009 0.000 2.821 174 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 174 T C 1.995 176.685 174.700 -0.017 0.000 1.046 174 T CA 1.333 63.429 62.100 -0.007 0.000 1.139 174 T CB -0.259 68.615 68.868 0.009 0.000 0.871 174 T HN 0.066 nan 8.240 nan 0.000 0.454 175 S N 1.226 116.927 115.700 0.001 0.000 2.370 175 S HA -0.195 4.275 4.470 -0.001 0.000 0.226 175 S C 1.706 176.297 174.600 -0.015 0.000 1.033 175 S CA 1.513 59.712 58.200 -0.002 0.000 1.011 175 S CB -0.563 62.645 63.200 0.014 0.000 0.852 175 S HN 0.383 nan 8.310 nan 0.000 0.457 176 D N 0.661 121.057 120.400 -0.006 0.000 2.144 176 D HA -0.049 4.591 4.640 -0.001 0.000 0.199 176 D C 2.087 178.377 176.300 -0.016 0.000 0.984 176 D CA 1.106 55.106 54.000 0.001 0.000 0.834 176 D CB -0.547 40.261 40.800 0.014 0.000 0.955 176 D HN 0.352 nan 8.370 nan 0.000 0.465 177 V N 1.177 121.066 119.914 -0.041 0.000 2.358 177 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 177 V C 2.512 178.507 176.094 -0.165 0.000 1.047 177 V CA 0.968 63.221 62.300 -0.079 0.000 1.035 177 V CB -0.341 31.432 31.823 -0.083 0.000 0.658 177 V HN 0.168 nan 8.190 nan 0.000 0.452 178 I N 0.262 120.712 120.570 -0.200 0.000 2.226 178 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 178 I C 2.311 178.307 176.117 -0.200 0.000 1.100 178 I CA 1.598 62.705 61.300 -0.322 0.000 1.374 178 I CB -0.582 37.253 38.000 -0.275 0.000 1.057 178 I HN 0.292 nan 8.210 nan 0.000 0.413 179 D N 1.251 121.595 120.400 -0.094 0.000 2.116 179 D HA -0.217 4.422 4.640 -0.001 0.000 0.193 179 D C 2.249 178.528 176.300 -0.036 0.000 0.998 179 D CA 1.788 55.766 54.000 -0.037 0.000 0.836 179 D CB -0.280 40.524 40.800 0.007 0.000 0.951 179 D HN 0.391 nan 8.370 nan 0.000 0.449 180 A N 0.337 123.130 122.820 -0.045 0.000 1.902 180 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 180 A C 2.413 179.781 177.584 -0.360 0.000 1.181 180 A CA 0.966 52.945 52.037 -0.097 0.000 0.623 180 A CB -0.780 18.178 19.000 -0.070 0.000 0.818 180 A HN 0.219 nan 8.150 nan 0.000 0.443 181 L N -1.316 119.735 121.223 -0.287 0.000 2.046 181 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 181 L C 2.826 179.610 176.870 -0.142 0.000 1.077 181 L CA 1.546 56.255 54.840 -0.220 0.000 0.747 181 L CB -0.379 41.530 42.059 -0.250 0.000 0.896 181 L HN 0.313 nan 8.230 nan 0.000 0.432 182 R N -0.467 119.958 120.500 -0.125 0.000 2.189 182 R HA -0.135 4.205 4.340 -0.001 0.000 0.223 182 R C 2.235 178.507 176.300 -0.047 0.000 1.092 182 R CA 0.944 57.022 56.100 -0.037 0.000 0.989 182 R CB -0.007 30.288 30.300 -0.009 0.000 0.876 182 R HN 0.244 nan 8.270 nan 0.000 0.457 183 K N -0.098 120.246 120.400 -0.093 0.000 2.067 183 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 183 K C 2.093 178.582 176.600 -0.186 0.000 1.048 183 K CA 0.744 57.012 56.287 -0.031 0.000 0.954 183 K CB 0.146 32.735 32.500 0.148 0.000 0.737 183 K HN -0.156 nan 8.250 nan 0.000 0.444 184 R N 0.183 120.286 120.500 -0.662 0.000 2.075 184 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 184 R C -0.163 175.624 176.300 -0.856 0.000 1.126 184 R CA 1.462 56.879 56.100 -1.139 0.000 0.963 184 R CB -0.031 29.036 30.300 -2.054 0.000 0.858 184 R HN 0.058 nan 8.270 nan 0.000 0.435 185 F N 0.309 120.129 119.950 -0.217 0.000 2.453 185 F HA 0.393 4.920 4.527 -0.000 0.000 0.358 185 F C -1.728 174.037 175.800 -0.059 0.000 1.129 185 F CA -2.450 55.480 58.000 -0.116 0.000 1.200 185 F CB 1.999 40.932 39.000 -0.112 0.000 1.431 185 F HN -0.023 nan 8.300 nan 0.000 0.503 186 P HA -0.169 nan 4.420 nan 0.000 0.219 186 P C 0.914 178.268 177.300 0.089 0.000 1.146 186 P CA 1.378 64.522 63.100 0.073 0.000 0.808 186 P CB 0.189 31.920 31.700 0.051 0.000 0.779 187 K N -0.922 119.539 120.400 0.103 0.000 2.444 187 K HA 0.120 4.440 4.320 -0.001 0.000 0.193 187 K C 0.945 177.595 176.600 0.085 0.000 1.024 187 K CA -0.348 55.988 56.287 0.081 0.000 1.077 187 K CB -0.238 32.300 32.500 0.064 0.000 0.833 187 K HN 0.246 nan 8.250 nan 0.000 0.517 188 I N 1.823 122.465 120.570 0.121 0.000 2.752 188 I HA -0.085 4.085 4.170 -0.001 0.000 0.287 188 I C -0.384 175.821 176.117 0.146 0.000 1.188 188 I CA -0.052 61.329 61.300 0.135 0.000 1.427 188 I CB 0.661 38.778 38.000 0.194 0.000 1.365 188 I HN -0.250 nan 8.210 nan 0.000 0.585 189 V N 7.405 127.380 119.914 0.102 0.000 2.435 189 V HA 0.797 4.917 4.120 -0.001 0.000 0.290 189 V C 0.526 176.564 176.094 -0.092 0.000 1.030 189 V CA 0.062 62.381 62.300 0.031 0.000 0.881 189 V CB 1.000 32.818 31.823 -0.008 0.000 0.983 189 V HN 0.988 nan 8.190 nan 0.000 0.445 190 G N 4.825 113.498 108.800 -0.210 0.000 2.749 190 G HA2 0.739 4.699 3.960 -0.001 0.000 0.300 190 G HA3 0.739 4.699 3.960 -0.001 0.000 0.300 190 G C -3.038 171.629 174.900 -0.389 0.000 1.352 190 G CA -0.757 43.919 45.100 -0.705 0.000 0.789 190 G HN 0.553 nan 8.290 nan 0.000 0.509 191 P HA 0.312 nan 4.420 nan 0.000 0.297 191 P C 0.585 177.851 177.300 -0.057 0.000 1.303 191 P CA -0.515 62.484 63.100 -0.168 0.000 0.753 191 P CB 1.395 33.015 31.700 -0.133 0.000 1.281 192 R N -0.536 119.961 120.500 -0.005 0.000 2.083 192 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 192 R C 2.138 178.489 176.300 0.085 0.000 1.137 192 R CA 1.816 57.938 56.100 0.037 0.000 0.951 192 R CB -0.138 30.181 30.300 0.032 0.000 0.851 192 R HN 0.479 nan 8.270 nan 0.000 0.434 193 K N -1.174 119.281 120.400 0.092 0.000 2.550 193 K HA 0.022 4.342 4.320 -0.001 0.000 0.225 193 K C -0.662 176.054 176.600 0.195 0.000 1.361 193 K CA 0.654 57.021 56.287 0.133 0.000 0.801 193 K CB 0.764 33.317 32.500 0.089 0.000 1.698 193 K HN 0.095 nan 8.250 nan 0.000 0.411 194 D N -1.694 118.784 120.400 0.130 0.000 2.768 194 D HA 0.164 4.804 4.640 -0.001 0.000 0.327 194 D C -0.803 175.539 176.300 0.070 0.000 1.302 194 D CA -0.594 53.497 54.000 0.151 0.000 0.897 194 D CB 0.415 41.298 40.800 0.138 0.000 1.420 194 D HN -0.117 nan 8.370 nan 0.000 0.494 195 D N -0.414 120.024 120.400 0.062 0.000 2.388 195 D HA 0.225 4.865 4.640 -0.001 0.000 0.221 195 D C 0.172 176.497 176.300 0.041 0.000 1.133 195 D CA -0.085 53.936 54.000 0.035 0.000 0.831 195 D CB 0.367 41.177 40.800 0.017 0.000 0.962 195 D HN 0.340 nan 8.370 nan 0.000 0.502 196 I N 2.185 122.783 120.570 0.048 0.000 2.618 196 I HA -0.047 4.123 4.170 -0.001 0.000 0.284 196 I C 1.546 177.693 176.117 0.049 0.000 1.146 196 I CA -0.398 60.925 61.300 0.039 0.000 1.425 196 I CB 0.472 38.495 38.000 0.038 0.000 1.383 196 I HN 0.117 nan 8.210 nan 0.000 0.562 197 C N 5.613 124.936 119.300 0.039 0.000 2.563 197 C HA 0.161 4.621 4.460 -0.001 0.000 0.358 197 C C 1.828 176.845 174.990 0.046 0.000 1.336 197 C CA -0.586 58.477 59.018 0.074 0.000 2.454 197 C CB 0.151 27.933 27.740 0.069 0.000 2.448 197 C HN 0.910 nan 8.230 nan 0.000 0.670 198 Y N 0.777 121.111 120.300 0.056 0.000 2.151 198 Y HA -0.032 4.517 4.550 -0.001 0.000 0.284 198 Y C 2.163 178.090 175.900 0.046 0.000 1.166 198 Y CA 1.885 60.012 58.100 0.045 0.000 1.163 198 Y CB -1.273 37.209 38.460 0.036 0.000 0.974 198 Y HN 0.724 nan 8.280 nan 0.000 0.511 199 A N 0.649 122.738 122.820 -1.219 0.000 1.898 199 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 199 A C 2.192 179.597 177.584 -0.300 0.000 1.181 199 A CA 2.142 53.666 52.037 -0.854 0.000 0.620 199 A CB -1.382 17.149 19.000 -0.781 0.000 0.819 199 A HN 0.585 nan 8.150 nan 0.000 0.442 200 T N -0.317 114.117 114.554 -0.199 0.000 2.674 200 T HA -0.122 4.227 4.350 -0.001 0.000 0.265 200 T C 2.056 176.732 174.700 -0.040 0.000 1.039 200 T CA 1.938 63.994 62.100 -0.073 0.000 1.150 200 T CB -0.678 68.171 68.868 -0.032 0.000 0.864 200 T HN 0.510 nan 8.240 nan 0.000 0.427 201 T N 2.330 116.866 114.554 -0.029 0.000 2.665 201 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 201 T C 1.952 176.655 174.700 0.004 0.000 1.035 201 T CA 1.588 63.691 62.100 0.005 0.000 1.151 201 T CB -0.613 68.274 68.868 0.032 0.000 0.862 201 T HN 0.512 nan 8.240 nan 0.000 0.438 202 N N 0.224 118.920 118.700 -0.008 0.000 2.120 202 N HA -0.059 4.681 4.740 -0.001 0.000 0.188 202 N C 2.202 177.714 175.510 0.003 0.000 1.024 202 N CA 0.817 53.873 53.050 0.012 0.000 0.852 202 N CB -0.070 38.435 38.487 0.030 0.000 1.003 202 N HN 0.287 nan 8.380 nan 0.000 0.424 203 R N 1.001 121.491 120.500 -0.016 0.000 2.115 203 R HA -0.038 4.302 4.340 -0.001 0.000 0.230 203 R C 2.215 178.519 176.300 0.006 0.000 1.111 203 R CA 1.011 57.110 56.100 -0.001 0.000 0.976 203 R CB -0.037 30.261 30.300 -0.003 0.000 0.870 203 R HN 0.350 nan 8.270 nan 0.000 0.445 204 Q N 0.163 119.966 119.800 0.005 0.000 2.084 204 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 204 Q C 1.977 177.983 176.000 0.010 0.000 0.978 204 Q CA 1.264 57.072 55.803 0.009 0.000 0.844 204 Q CB -0.010 28.735 28.738 0.011 0.000 0.898 204 Q HN 0.369 nan 8.270 nan 0.000 0.426 205 E N 0.212 120.420 120.200 0.013 0.000 2.110 205 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 205 E C 1.843 178.451 176.600 0.014 0.000 0.988 205 E CA 1.006 57.415 56.400 0.015 0.000 0.804 205 E CB 0.003 29.715 29.700 0.021 0.000 0.745 205 E HN 0.341 nan 8.360 nan 0.000 0.458 206 A N 0.514 123.343 122.820 0.014 0.000 1.929 206 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 206 A C 2.302 179.893 177.584 0.011 0.000 1.176 206 A CA 1.107 53.153 52.037 0.015 0.000 0.628 206 A CB -0.530 18.480 19.000 0.017 0.000 0.816 206 A HN 0.260 nan 8.150 nan 0.000 0.444 207 V N -0.057 119.863 119.914 0.009 0.000 2.667 207 V HA -0.160 3.959 4.120 -0.001 0.000 0.252 207 V C 2.520 178.615 176.094 0.001 0.000 1.065 207 V CA 2.207 64.510 62.300 0.005 0.000 1.083 207 V CB -0.650 31.175 31.823 0.003 0.000 0.692 207 V HN 0.690 nan 8.190 nan 0.000 0.468 208 R N 0.103 120.604 120.500 0.002 0.000 2.081 208 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 208 R C 2.222 178.523 176.300 0.001 0.000 1.131 208 R CA 1.825 57.925 56.100 -0.000 0.000 0.960 208 R CB -0.522 29.779 30.300 0.003 0.000 0.856 208 R HN 0.528 nan 8.270 nan 0.000 0.436 209 A N 0.883 123.706 122.820 0.005 0.000 1.930 209 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 209 A C 2.031 179.619 177.584 0.006 0.000 1.175 209 A CA 1.122 53.163 52.037 0.007 0.000 0.627 209 A CB -0.540 18.465 19.000 0.010 0.000 0.815 209 A HN 0.396 nan 8.150 nan 0.000 0.443 210 L N -0.281 120.946 121.223 0.007 0.000 2.046 210 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 210 L C 2.596 179.469 176.870 0.005 0.000 1.077 210 L CA 2.190 57.035 54.840 0.008 0.000 0.747 210 L CB -0.520 41.545 42.059 0.010 0.000 0.896 210 L HN 0.311 nan 8.230 nan 0.000 0.432 211 A N -1.489 121.330 122.820 -0.001 0.000 2.119 211 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 211 A C 2.247 179.827 177.584 -0.007 0.000 1.153 211 A CA 1.213 53.245 52.037 -0.009 0.000 0.692 211 A CB -0.609 18.379 19.000 -0.020 0.000 0.799 211 A HN 0.588 nan 8.150 nan 0.000 0.458 212 E N -1.005 119.194 120.200 -0.003 0.000 2.427 212 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 212 E C 1.546 178.148 176.600 0.002 0.000 1.028 212 E CA 0.808 57.207 56.400 -0.001 0.000 0.864 212 E CB 0.138 29.839 29.700 0.001 0.000 0.813 212 E HN 0.618 nan 8.360 nan 0.000 0.514 213 Q N -0.548 119.255 119.800 0.005 0.000 2.423 213 Q HA 0.288 4.628 4.340 -0.001 0.000 0.231 213 Q C -0.175 175.832 176.000 0.011 0.000 0.894 213 Q CA 0.553 56.361 55.803 0.008 0.000 0.938 213 Q CB 1.091 29.835 28.738 0.010 0.000 1.079 213 Q HN 0.140 nan 8.270 nan 0.000 0.552 214 A N 0.486 123.313 122.820 0.012 0.000 2.301 214 A HA 0.328 4.648 4.320 -0.001 0.000 0.312 214 A C 0.148 177.741 177.584 0.016 0.000 1.182 214 A CA -0.369 51.679 52.037 0.019 0.000 0.826 214 A CB 0.566 19.581 19.000 0.024 0.000 1.134 214 A HN 0.219 nan 8.150 nan 0.000 0.501 215 E N 0.886 121.101 120.200 0.026 0.000 2.158 215 E HA 0.053 4.403 4.350 -0.001 0.000 0.191 215 E C -0.281 176.337 176.600 0.030 0.000 0.982 215 E CA 0.845 57.260 56.400 0.025 0.000 0.823 215 E CB 0.147 29.869 29.700 0.037 0.000 0.766 215 E HN 0.391 nan 8.360 nan 0.000 0.468 216 V N 1.249 121.197 119.914 0.057 0.000 2.638 216 V HA 0.292 4.411 4.120 -0.001 0.000 0.306 216 V C -0.727 175.416 176.094 0.082 0.000 1.052 216 V CA -0.855 61.501 62.300 0.092 0.000 0.885 216 V CB 2.294 34.236 31.823 0.199 0.000 0.999 216 V HN -0.176 nan 8.190 nan 0.000 0.424 217 V N 6.012 125.956 119.914 0.049 0.000 2.487 217 V HA 0.542 4.662 4.120 -0.001 0.000 0.298 217 V C -0.512 175.634 176.094 0.086 0.000 1.028 217 V CA -0.500 61.824 62.300 0.041 0.000 0.860 217 V CB 1.886 33.699 31.823 -0.018 0.000 0.991 217 V HN 0.642 nan 8.190 nan 0.000 0.427 218 L N 5.243 126.536 121.223 0.117 0.000 2.313 218 L HA 0.670 5.009 4.340 -0.001 0.000 0.283 218 L C -0.727 176.199 176.870 0.093 0.000 1.013 218 L CA -0.828 54.105 54.840 0.155 0.000 0.816 218 L CB 2.001 44.171 42.059 0.186 0.000 1.236 218 L HN 0.331 nan 8.230 nan 0.000 0.419 219 V N 4.054 124.020 119.914 0.086 0.000 2.357 219 V HA 0.276 4.396 4.120 -0.001 0.000 0.284 219 V C 0.152 176.291 176.094 0.074 0.000 1.018 219 V CA -0.702 61.635 62.300 0.062 0.000 0.841 219 V CB 1.958 33.804 31.823 0.039 0.000 0.991 219 V HN 0.418 nan 8.190 nan 0.000 0.437 220 V N 4.923 124.875 119.914 0.063 0.000 2.427 220 V HA 0.816 4.935 4.120 -0.001 0.000 0.268 220 V C 0.809 176.946 176.094 0.072 0.000 1.046 220 V CA 0.646 62.983 62.300 0.061 0.000 0.970 220 V CB 0.550 32.394 31.823 0.034 0.000 1.001 220 V HN 1.119 nan 8.190 nan 0.000 0.476 221 G N 3.183 112.031 108.800 0.080 0.000 2.387 221 G HA2 0.429 4.389 3.960 -0.001 0.000 0.294 221 G HA3 0.429 4.389 3.960 -0.001 0.000 0.294 221 G C -1.029 173.923 174.900 0.087 0.000 1.509 221 G CA -0.631 44.526 45.100 0.095 0.000 0.806 221 G HN 0.524 nan 8.290 nan 0.000 0.546 222 S N -0.477 115.280 115.700 0.094 0.000 2.632 222 S HA 0.293 4.762 4.470 -0.001 0.000 0.271 222 S C 1.409 176.033 174.600 0.039 0.000 1.260 222 S CA -0.632 57.609 58.200 0.068 0.000 1.010 222 S CB 1.682 64.925 63.200 0.072 0.000 0.965 222 S HN 0.597 nan 8.310 nan 0.000 0.534 223 K N 1.532 121.940 120.400 0.012 0.000 2.209 223 K HA -0.118 4.201 4.320 -0.001 0.000 0.204 223 K C 1.102 177.669 176.600 -0.056 0.000 1.048 223 K CA 1.223 57.503 56.287 -0.012 0.000 0.940 223 K CB -0.191 32.300 32.500 -0.014 0.000 0.729 223 K HN 0.581 nan 8.250 nan 0.000 0.451 224 N N -0.213 118.422 118.700 -0.107 0.000 2.336 224 N HA -0.061 4.679 4.740 -0.001 0.000 0.189 224 N C 0.049 175.394 175.510 -0.275 0.000 1.113 224 N CA 0.055 52.947 53.050 -0.264 0.000 0.858 224 N CB 0.396 38.623 38.487 -0.432 0.000 0.970 224 N HN -0.187 nan 8.380 nan 0.000 0.471 225 S N 0.247 115.942 115.700 -0.008 0.000 2.405 225 S HA 0.149 4.618 4.470 -0.001 0.000 0.291 225 S C 1.220 175.920 174.600 0.168 0.000 1.137 225 S CA -0.376 57.933 58.200 0.181 0.000 1.061 225 S CB 0.317 63.638 63.200 0.202 0.000 1.001 225 S HN 0.351 nan 8.310 nan 0.000 0.507 226 S N 5.203 121.073 115.700 0.283 0.000 2.351 226 S HA -0.238 4.232 4.470 -0.001 0.000 0.220 226 S C 1.851 176.552 174.600 0.169 0.000 1.035 226 S CA 2.395 60.746 58.200 0.251 0.000 1.031 226 S CB -0.852 62.568 63.200 0.366 0.000 0.928 226 S HN 0.998 nan 8.310 nan 0.000 0.433 227 N N 0.592 119.397 118.700 0.175 0.000 2.149 227 N HA -0.078 4.662 4.740 -0.001 0.000 0.188 227 N C 1.668 177.232 175.510 0.090 0.000 1.019 227 N CA 1.983 55.102 53.050 0.115 0.000 0.857 227 N CB -0.691 37.857 38.487 0.101 0.000 0.997 227 N HN 0.333 nan 8.380 nan 0.000 0.426 228 S N 0.258 116.020 115.700 0.103 0.000 2.368 228 S HA -0.077 4.392 4.470 -0.001 0.000 0.224 228 S C 1.577 176.207 174.600 0.050 0.000 1.029 228 S CA 1.225 59.472 58.200 0.078 0.000 0.988 228 S CB -0.609 62.646 63.200 0.093 0.000 0.838 228 S HN 0.469 nan 8.310 nan 0.000 0.462 229 N N 0.933 119.661 118.700 0.047 0.000 2.104 229 N HA -0.059 4.681 4.740 -0.001 0.000 0.190 229 N C 1.786 177.300 175.510 0.006 0.000 1.024 229 N CA 0.897 53.956 53.050 0.014 0.000 0.853 229 N CB -0.084 38.401 38.487 -0.003 0.000 1.008 229 N HN 0.036 nan 8.380 nan 0.000 0.424 230 R N 0.230 120.747 120.500 0.028 0.000 2.115 230 R HA 0.051 4.391 4.340 -0.001 0.000 0.230 230 R C 1.611 177.919 176.300 0.013 0.000 1.111 230 R CA 0.523 56.639 56.100 0.028 0.000 0.976 230 R CB -0.857 29.476 30.300 0.054 0.000 0.870 230 R HN 0.197 nan 8.270 nan 0.000 0.445 231 L N -0.057 121.176 121.223 0.016 0.000 1.994 231 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 231 L C 2.188 179.050 176.870 -0.015 0.000 1.071 231 L CA 2.118 56.962 54.840 0.007 0.000 0.745 231 L CB -1.378 40.692 42.059 0.019 0.000 0.892 231 L HN 0.163 nan 8.230 nan 0.000 0.431 232 A N -0.916 121.891 122.820 -0.022 0.000 1.940 232 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 232 A C 2.220 179.755 177.584 -0.082 0.000 1.176 232 A CA 1.783 53.783 52.037 -0.061 0.000 0.631 232 A CB -0.495 18.468 19.000 -0.062 0.000 0.814 232 A HN 0.521 nan 8.150 nan 0.000 0.446 233 E N -0.545 119.621 120.200 -0.057 0.000 2.107 233 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 233 E C 1.981 178.549 176.600 -0.052 0.000 0.982 233 E CA 0.769 57.133 56.400 -0.060 0.000 0.809 233 E CB -0.189 29.488 29.700 -0.039 0.000 0.756 233 E HN 0.631 nan 8.360 nan 0.000 0.459 234 L N 0.592 121.794 121.223 -0.036 0.000 2.005 234 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 234 L C 2.439 179.284 176.870 -0.042 0.000 1.072 234 L CA 1.311 56.134 54.840 -0.028 0.000 0.744 234 L CB -0.324 41.727 42.059 -0.013 0.000 0.895 234 L HN 0.149 nan 8.230 nan 0.000 0.433 235 A N -0.557 122.232 122.820 -0.052 0.000 1.917 235 A HA -0.347 3.973 4.320 -0.001 0.000 0.219 235 A C 2.109 179.634 177.584 -0.098 0.000 1.182 235 A CA 2.204 54.200 52.037 -0.069 0.000 0.633 235 A CB -0.744 18.211 19.000 -0.075 0.000 0.819 235 A HN 0.598 nan 8.150 nan 0.000 0.448 236 Q N -0.537 119.188 119.800 -0.126 0.000 2.084 236 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 236 Q C 2.160 178.098 176.000 -0.103 0.000 0.978 236 Q CA 2.001 57.713 55.803 -0.152 0.000 0.844 236 Q CB -0.225 28.410 28.738 -0.171 0.000 0.898 236 Q HN 0.577 nan 8.270 nan 0.000 0.426 237 R N -0.194 120.261 120.500 -0.075 0.000 2.105 237 R HA -0.089 4.250 4.340 -0.001 0.000 0.239 237 R C 1.949 178.221 176.300 -0.046 0.000 1.135 237 R CA 1.833 57.901 56.100 -0.053 0.000 0.967 237 R CB -0.278 30.000 30.300 -0.036 0.000 0.861 237 R HN 0.502 nan 8.270 nan 0.000 0.442 238 M N -1.441 118.131 119.600 -0.047 0.000 2.722 238 M HA 0.263 4.743 4.480 -0.001 0.000 0.238 238 M C 0.788 177.062 176.300 -0.044 0.000 1.098 238 M CA 1.103 56.380 55.300 -0.038 0.000 1.062 238 M CB 0.242 32.825 32.600 -0.030 0.000 1.573 238 M HN 0.263 nan 8.290 nan 0.000 0.531 239 G N 1.292 110.057 108.800 -0.059 0.000 2.143 239 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.249 239 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.249 239 G C -0.080 174.778 174.900 -0.069 0.000 0.981 239 G CA 0.114 45.178 45.100 -0.060 0.000 0.665 239 G HN 0.428 nan 8.290 nan 0.000 0.528 240 K N -0.156 120.193 120.400 -0.086 0.000 2.107 240 K HA 0.662 4.982 4.320 -0.001 0.000 0.251 240 K C 0.770 177.266 176.600 -0.174 0.000 1.012 240 K CA -0.543 55.686 56.287 -0.096 0.000 0.920 240 K CB 0.336 32.788 32.500 -0.080 0.000 1.033 240 K HN 0.256 nan 8.250 nan 0.000 0.478 241 R N 0.999 121.391 120.500 -0.180 0.000 2.220 241 R HA 0.439 4.779 4.340 -0.001 0.000 0.340 241 R C -0.740 175.192 176.300 -0.613 0.000 1.076 241 R CA -0.217 55.652 56.100 -0.384 0.000 0.920 241 R CB 0.849 31.068 30.300 -0.136 0.000 1.062 241 R HN 0.549 nan 8.270 nan 0.000 0.469 242 A N 3.623 125.927 122.820 -0.860 0.000 2.350 242 A HA 0.752 5.072 4.320 -0.001 0.000 0.324 242 A C -1.094 175.842 177.584 -1.080 0.000 1.118 242 A CA -0.618 51.004 52.037 -0.692 0.000 0.783 242 A CB 0.695 19.490 19.000 -0.342 0.000 1.236 242 A HN 0.605 nan 8.150 nan 0.000 0.457 243 F N 1.721 121.526 119.950 -0.242 0.000 2.539 243 F HA 0.408 4.935 4.527 -0.000 0.000 0.328 243 F C -0.266 175.462 175.800 -0.120 0.000 1.148 243 F CA -0.641 57.173 58.000 -0.309 0.000 0.940 243 F CB 1.959 40.583 39.000 -0.627 0.000 1.194 243 F HN 0.477 nan 8.300 nan 0.000 0.438 244 L N 6.418 127.676 121.223 0.059 0.000 2.361 244 L HA 0.561 4.901 4.340 -0.001 0.000 0.278 244 L C -0.353 176.596 176.870 0.132 0.000 1.113 244 L CA -0.096 54.791 54.840 0.079 0.000 0.849 244 L CB -0.032 42.053 42.059 0.042 0.000 1.155 244 L HN 0.522 nan 8.230 nan 0.000 0.452 245 I N 0.643 121.296 120.570 0.138 0.000 2.647 245 I HA 0.482 4.652 4.170 -0.001 0.000 0.295 245 I C -0.076 176.102 176.117 0.101 0.000 1.078 245 I CA -0.679 60.713 61.300 0.153 0.000 1.048 245 I CB 1.931 40.052 38.000 0.203 0.000 1.239 245 I HN 0.387 nan 8.210 nan 0.000 0.421 246 D N 2.468 122.919 120.400 0.086 0.000 2.183 246 D HA -0.017 4.623 4.640 -0.001 0.000 0.205 246 D C -0.155 176.168 176.300 0.039 0.000 0.962 246 D CA 1.552 55.591 54.000 0.066 0.000 0.849 246 D CB 0.434 41.273 40.800 0.064 0.000 0.978 246 D HN 0.867 nan 8.370 nan 0.000 0.488 247 D N -2.388 118.030 120.400 0.030 0.000 2.768 247 D HA 0.286 4.926 4.640 -0.001 0.000 0.327 247 D C 0.632 176.931 176.300 -0.001 0.000 1.302 247 D CA -0.333 53.663 54.000 -0.007 0.000 0.897 247 D CB 0.546 41.325 40.800 -0.034 0.000 1.420 247 D HN -0.133 nan 8.370 nan 0.000 0.494 248 A N 0.155 122.960 122.820 -0.025 0.000 1.948 248 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 248 A C 1.764 179.320 177.584 -0.047 0.000 1.177 248 A CA 2.037 54.055 52.037 -0.031 0.000 0.636 248 A CB -0.869 18.106 19.000 -0.041 0.000 0.815 248 A HN 0.553 nan 8.150 nan 0.000 0.449 249 K N -0.513 119.861 120.400 -0.042 0.000 2.074 249 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 249 K C 1.370 177.923 176.600 -0.079 0.000 1.048 249 K CA 1.562 57.816 56.287 -0.055 0.000 0.926 249 K CB -0.363 32.118 32.500 -0.032 0.000 0.713 249 K HN 0.412 nan 8.250 nan 0.000 0.444 250 D N 0.802 121.177 120.400 -0.043 0.000 2.263 250 D HA -0.055 4.584 4.640 -0.001 0.000 0.208 250 D C 0.587 176.775 176.300 -0.187 0.000 0.971 250 D CA 0.666 54.646 54.000 -0.034 0.000 0.867 250 D CB -0.184 40.668 40.800 0.086 0.000 0.929 250 D HN 0.195 nan 8.370 nan 0.000 0.492 251 I N 1.696 122.139 120.570 -0.212 0.000 2.662 251 I HA -0.093 4.076 4.170 -0.001 0.000 0.285 251 I C 0.610 176.276 176.117 -0.751 0.000 1.161 251 I CA 0.415 61.455 61.300 -0.433 0.000 1.415 251 I CB 0.209 38.100 38.000 -0.182 0.000 1.385 251 I HN -0.246 nan 8.210 nan 0.000 0.552 252 Q N 5.901 124.765 119.800 -1.560 0.000 2.331 252 Q HA 0.095 4.435 4.340 -0.001 0.000 0.257 252 Q C 0.925 176.369 176.000 -0.926 0.000 0.957 252 Q CA -0.292 54.729 55.803 -1.302 0.000 0.923 252 Q CB 1.601 29.298 28.738 -1.735 0.000 1.212 252 Q HN 0.557 nan 8.270 nan 0.000 0.443 253 E N 2.446 122.356 120.200 -0.483 0.000 2.233 253 E HA -0.292 4.058 4.350 -0.001 0.000 0.199 253 E C 0.503 176.987 176.600 -0.192 0.000 1.004 253 E CA 1.467 57.708 56.400 -0.266 0.000 0.819 253 E CB 0.429 30.023 29.700 -0.178 0.000 0.738 253 E HN 0.584 nan 8.360 nan 0.000 0.478 254 E N -0.403 119.658 120.200 -0.232 0.000 2.110 254 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 254 E C 1.504 178.161 176.600 0.095 0.000 0.988 254 E CA 1.337 57.699 56.400 -0.062 0.000 0.804 254 E CB -0.296 29.386 29.700 -0.030 0.000 0.745 254 E HN 0.474 nan 8.360 nan 0.000 0.458 255 W N 0.060 121.287 121.300 -0.122 0.000 2.421 255 W HA -0.020 4.640 4.660 -0.000 0.000 0.270 255 W C 1.803 178.323 176.519 0.001 0.000 1.233 255 W CA 1.180 58.462 57.345 -0.104 0.000 1.226 255 W CB -0.891 28.310 29.460 -0.432 0.000 1.121 255 W HN 0.087 nan 8.180 nan 0.000 0.579 256 V N -2.208 117.810 119.914 0.173 0.000 3.528 256 V HA 0.253 4.373 4.120 -0.001 0.000 0.294 256 V C 0.802 176.936 176.094 0.067 0.000 1.404 256 V CA -0.510 61.861 62.300 0.118 0.000 1.065 256 V CB -0.482 31.391 31.823 0.084 0.000 0.904 256 V HN -0.095 nan 8.190 nan 0.000 0.435 257 K N 1.969 122.400 120.400 0.053 0.000 2.466 257 K HA -0.056 4.264 4.320 -0.001 0.000 0.278 257 K C 0.691 177.318 176.600 0.045 0.000 1.048 257 K CA 1.177 57.484 56.287 0.034 0.000 1.088 257 K CB -0.223 32.293 32.500 0.027 0.000 0.884 257 K HN 0.595 nan 8.250 nan 0.000 0.478 258 E N 0.789 121.008 120.200 0.033 0.000 3.286 258 E HA -0.186 4.164 4.350 -0.001 0.000 0.292 258 E C -0.966 175.657 176.600 0.038 0.000 0.928 258 E CA 0.533 56.952 56.400 0.031 0.000 0.982 258 E CB -0.607 29.112 29.700 0.030 0.000 1.500 258 E HN 0.374 nan 8.360 nan 0.000 0.441 259 V N 1.256 121.198 119.914 0.047 0.000 2.461 259 V HA 0.059 4.179 4.120 -0.001 0.000 0.275 259 V C 1.401 177.519 176.094 0.040 0.000 1.047 259 V CA 0.192 62.523 62.300 0.053 0.000 0.955 259 V CB 1.543 33.412 31.823 0.077 0.000 0.988 259 V HN 0.145 nan 8.190 nan 0.000 0.471 260 K N 2.419 122.839 120.400 0.034 0.000 2.062 260 K HA 0.024 4.344 4.320 -0.001 0.000 0.205 260 K C 0.604 177.221 176.600 0.028 0.000 1.051 260 K CA 0.951 57.254 56.287 0.027 0.000 0.941 260 K CB 0.131 32.644 32.500 0.022 0.000 0.719 260 K HN 0.612 nan 8.250 nan 0.000 0.440 261 C N 1.490 120.810 119.300 0.033 0.000 2.446 261 C HA 0.477 4.937 4.460 -0.001 0.000 0.329 261 C C -0.917 174.100 174.990 0.044 0.000 1.166 261 C CA -0.710 58.328 59.018 0.033 0.000 1.341 261 C CB 0.616 28.371 27.740 0.025 0.000 1.970 261 C HN 0.048 nan 8.230 nan 0.000 0.452 262 V N 5.420 125.363 119.914 0.049 0.000 2.555 262 V HA 0.844 4.964 4.120 -0.001 0.000 0.302 262 V C 0.787 176.914 176.094 0.054 0.000 1.038 262 V CA 0.016 62.356 62.300 0.066 0.000 0.887 262 V CB 1.809 33.679 31.823 0.078 0.000 0.991 262 V HN 1.092 nan 8.190 nan 0.000 0.434 263 G N 2.641 111.476 108.800 0.057 0.000 2.420 263 G HA2 0.675 4.635 3.960 -0.001 0.000 0.331 263 G HA3 0.675 4.635 3.960 -0.001 0.000 0.331 263 G C -1.337 173.594 174.900 0.051 0.000 1.168 263 G CA -0.541 44.585 45.100 0.043 0.000 0.936 263 G HN 0.568 nan 8.290 nan 0.000 0.479 264 V N 0.508 120.446 119.914 0.040 0.000 2.588 264 V HA 0.775 4.895 4.120 -0.001 0.000 0.304 264 V C 0.185 176.296 176.094 0.029 0.000 1.042 264 V CA -0.557 61.767 62.300 0.041 0.000 0.877 264 V CB 1.591 33.435 31.823 0.034 0.000 0.996 264 V HN 0.929 nan 8.190 nan 0.000 0.425 265 T N 2.351 116.924 114.554 0.032 0.000 2.716 265 T HA 0.908 5.258 4.350 -0.001 0.000 0.286 265 T C -1.279 173.440 174.700 0.031 0.000 1.052 265 T CA 0.101 62.217 62.100 0.026 0.000 1.024 265 T CB 2.019 70.902 68.868 0.024 0.000 1.349 265 T HN 1.218 nan 8.240 nan 0.000 0.525 266 A N 0.263 123.102 122.820 0.033 0.000 2.520 266 A HA 0.798 5.117 4.320 -0.001 0.000 0.298 266 A C 0.220 177.842 177.584 0.063 0.000 1.051 266 A CA -0.246 51.818 52.037 0.045 0.000 0.690 266 A CB 1.253 20.270 19.000 0.028 0.000 1.281 266 A HN 1.134 nan 8.150 nan 0.000 0.402 267 G N -0.317 108.533 108.800 0.083 0.000 2.651 267 G HA2 0.520 4.479 3.960 -0.001 0.000 0.260 267 G HA3 0.520 4.479 3.960 -0.001 0.000 0.260 267 G C 1.046 176.029 174.900 0.137 0.000 1.216 267 G CA 0.200 45.359 45.100 0.099 0.000 0.913 267 G HN 1.740 nan 8.290 nan 0.000 0.535 268 A N -0.657 122.242 122.820 0.131 0.000 2.216 268 A HA 0.147 4.467 4.320 -0.001 0.000 0.214 268 A C 2.102 179.816 177.584 0.216 0.000 1.160 268 A CA 1.738 53.864 52.037 0.148 0.000 0.725 268 A CB -0.236 18.806 19.000 0.071 0.000 0.784 268 A HN 1.087 nan 8.150 nan 0.000 0.472 269 S N -1.703 114.136 115.700 0.232 0.000 2.629 269 S HA 0.604 5.074 4.470 -0.001 0.000 0.236 269 S C 0.504 175.379 174.600 0.458 0.000 1.010 269 S CA 0.257 58.605 58.200 0.247 0.000 0.981 269 S CB 0.041 63.336 63.200 0.159 0.000 0.919 269 S HN 0.742 nan 8.310 nan 0.000 0.514 270 A N 3.037 126.097 122.820 0.400 0.000 2.260 270 A HA 0.746 5.066 4.320 -0.001 0.000 0.308 270 A C -2.863 174.750 177.584 0.048 0.000 1.254 270 A CA -1.873 50.316 52.037 0.253 0.000 0.874 270 A CB 0.210 19.284 19.000 0.124 0.000 1.153 270 A HN 0.227 nan 8.150 nan 0.000 0.527 271 P HA 0.112 nan 4.420 nan 0.000 0.269 271 P C 0.077 177.175 177.300 -0.337 0.000 1.215 271 P CA 0.026 62.828 63.100 -0.496 0.000 0.780 271 P CB 0.767 32.417 31.700 -0.082 0.000 0.898 272 D N 1.377 121.557 120.400 -0.367 0.000 2.264 272 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 272 D C 1.583 177.788 176.300 -0.159 0.000 0.966 272 D CA 0.456 54.328 54.000 -0.212 0.000 0.864 272 D CB -0.357 40.338 40.800 -0.175 0.000 0.933 272 D HN 0.220 nan 8.370 nan 0.000 0.499 273 I N 0.435 120.907 120.570 -0.164 0.000 2.315 273 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 273 I C 1.644 177.648 176.117 -0.187 0.000 1.125 273 I CA 1.055 62.267 61.300 -0.145 0.000 1.392 273 I CB -0.185 37.746 38.000 -0.115 0.000 1.065 273 I HN 0.161 nan 8.210 nan 0.000 0.424 274 L N -0.005 121.073 121.223 -0.243 0.000 2.141 274 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 274 L C 2.658 179.453 176.870 -0.126 0.000 1.094 274 L CA 1.097 55.801 54.840 -0.227 0.000 0.763 274 L CB -0.789 41.134 42.059 -0.226 0.000 0.908 274 L HN 0.236 nan 8.230 nan 0.000 0.437 275 V N -1.486 118.367 119.914 -0.102 0.000 2.719 275 V HA -0.155 3.965 4.120 -0.001 0.000 0.252 275 V C 2.324 178.386 176.094 -0.054 0.000 1.065 275 V CA 1.147 63.410 62.300 -0.061 0.000 1.086 275 V CB -0.216 31.581 31.823 -0.042 0.000 0.700 275 V HN 0.420 nan 8.190 nan 0.000 0.467 276 Q N 0.603 120.362 119.800 -0.069 0.000 2.230 276 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 276 Q C 2.139 178.108 176.000 -0.051 0.000 0.963 276 Q CA 1.567 57.338 55.803 -0.053 0.000 0.866 276 Q CB -0.630 28.075 28.738 -0.054 0.000 0.931 276 Q HN 0.751 nan 8.270 nan 0.000 0.452 277 N N 0.060 118.720 118.700 -0.068 0.000 2.142 277 N HA -0.101 4.639 4.740 -0.001 0.000 0.186 277 N C 1.903 177.386 175.510 -0.045 0.000 1.023 277 N CA 1.048 54.061 53.050 -0.061 0.000 0.852 277 N CB 0.179 38.616 38.487 -0.083 0.000 0.998 277 N HN 0.036 nan 8.380 nan 0.000 0.424 278 V N 1.426 121.316 119.914 -0.039 0.000 2.332 278 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 278 V C 2.488 178.576 176.094 -0.011 0.000 1.055 278 V CA 1.263 63.553 62.300 -0.017 0.000 1.038 278 V CB -0.452 31.371 31.823 0.001 0.000 0.651 278 V HN 0.074 nan 8.190 nan 0.000 0.450 279 V N 0.250 120.156 119.914 -0.014 0.000 2.343 279 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 279 V C 2.675 178.761 176.094 -0.013 0.000 1.051 279 V CA 2.095 64.389 62.300 -0.009 0.000 1.036 279 V CB -1.138 30.678 31.823 -0.012 0.000 0.654 279 V HN 0.573 nan 8.190 nan 0.000 0.451 280 A N 0.256 123.064 122.820 -0.020 0.000 1.930 280 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 280 A C 2.301 179.872 177.584 -0.023 0.000 1.175 280 A CA 1.971 53.995 52.037 -0.021 0.000 0.627 280 A CB -0.485 18.501 19.000 -0.024 0.000 0.815 280 A HN 0.482 nan 8.150 nan 0.000 0.443 281 R N 0.147 120.631 120.500 -0.027 0.000 2.075 281 R HA 0.030 4.369 4.340 -0.001 0.000 0.232 281 R C 1.790 178.073 176.300 -0.028 0.000 1.126 281 R CA 1.527 57.607 56.100 -0.033 0.000 0.963 281 R CB -0.805 29.471 30.300 -0.042 0.000 0.858 281 R HN 0.479 nan 8.270 nan 0.000 0.435 282 L N 0.154 121.367 121.223 -0.017 0.000 2.191 282 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 282 L C 2.407 179.272 176.870 -0.008 0.000 1.103 282 L CA 1.457 56.293 54.840 -0.007 0.000 0.769 282 L CB -0.354 41.711 42.059 0.010 0.000 0.908 282 L HN 0.359 nan 8.230 nan 0.000 0.438 283 Q N -0.342 119.451 119.800 -0.010 0.000 2.311 283 Q HA -0.189 4.151 4.340 -0.001 0.000 0.203 283 Q C 2.090 178.082 176.000 -0.013 0.000 0.954 283 Q CA 0.961 56.759 55.803 -0.009 0.000 0.885 283 Q CB 0.149 28.881 28.738 -0.009 0.000 0.963 283 Q HN 0.642 nan 8.270 nan 0.000 0.471 284 Q N -0.768 119.021 119.800 -0.019 0.000 2.432 284 Q HA -0.035 4.304 4.340 -0.001 0.000 0.205 284 Q C 0.968 176.953 176.000 -0.024 0.000 0.945 284 Q CA 0.490 56.280 55.803 -0.022 0.000 0.924 284 Q CB 0.208 28.930 28.738 -0.026 0.000 1.016 284 Q HN 0.164 nan 8.270 nan 0.000 0.503 285 L N 0.217 121.426 121.223 -0.024 0.000 2.628 285 L HA 0.387 4.726 4.340 -0.001 0.000 0.229 285 L C 0.988 177.849 176.870 -0.014 0.000 1.137 285 L CA 1.115 55.939 54.840 -0.026 0.000 0.909 285 L CB 0.416 42.455 42.059 -0.033 0.000 1.137 285 L HN 0.498 nan 8.230 nan 0.000 0.470 286 G N -1.896 106.898 108.800 -0.010 0.000 2.192 286 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.193 286 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.193 286 G C 0.704 175.604 174.900 0.001 0.000 0.999 286 G CA -0.300 44.798 45.100 -0.004 0.000 0.659 286 G HN 0.611 nan 8.290 nan 0.000 0.503 287 G N 0.190 108.990 108.800 0.001 0.000 2.539 287 G HA2 0.677 4.637 3.960 -0.001 0.000 0.258 287 G HA3 0.677 4.637 3.960 -0.001 0.000 0.258 287 G C 0.768 175.670 174.900 0.003 0.000 1.202 287 G CA 0.551 45.654 45.100 0.005 0.000 0.851 287 G HN 1.049 nan 8.290 nan 0.000 0.556 288 G N -0.608 108.195 108.800 0.005 0.000 2.531 288 G HA2 0.442 4.402 3.960 -0.001 0.000 0.281 288 G HA3 0.442 4.402 3.960 -0.001 0.000 0.281 288 G C -0.087 174.814 174.900 0.002 0.000 1.382 288 G CA -0.520 44.582 45.100 0.003 0.000 1.045 288 G HN 0.489 nan 8.290 nan 0.000 0.533 289 E N -0.037 120.164 120.200 0.001 0.000 2.442 289 E HA 0.271 4.621 4.350 -0.001 0.000 0.262 289 E C 0.658 177.260 176.600 0.002 0.000 1.004 289 E CA 0.071 56.471 56.400 0.000 0.000 0.928 289 E CB 1.019 30.720 29.700 0.000 0.000 0.937 289 E HN 0.535 nan 8.360 nan 0.000 0.446 290 A N 4.342 127.163 122.820 0.001 0.000 2.440 290 A HA 0.314 4.633 4.320 -0.001 0.000 0.251 290 A C 0.205 177.791 177.584 0.003 0.000 1.089 290 A CA -0.196 51.843 52.037 0.003 0.000 0.779 290 A CB 0.095 19.095 19.000 0.000 0.000 1.022 290 A HN 0.545 nan 8.150 nan 0.000 0.492 291 I N 4.629 125.203 120.570 0.006 0.000 2.330 291 I HA 0.296 4.466 4.170 -0.001 0.000 0.289 291 I C -2.052 174.069 176.117 0.006 0.000 1.001 291 I CA -2.111 59.192 61.300 0.006 0.000 1.193 291 I CB 1.979 39.983 38.000 0.007 0.000 1.345 291 I HN 0.469 nan 8.210 nan 0.000 0.461 292 P HA 0.197 nan 4.420 nan 0.000 0.276 292 P C -0.581 176.723 177.300 0.008 0.000 1.235 292 P CA -0.138 62.965 63.100 0.006 0.000 0.772 292 P CB 1.002 32.705 31.700 0.004 0.000 0.871 293 L N 2.616 123.845 121.223 0.009 0.000 2.439 293 L HA 0.246 4.585 4.340 -0.001 0.000 0.261 293 L C 1.314 178.190 176.870 0.011 0.000 1.153 293 L CA -0.685 54.161 54.840 0.010 0.000 0.808 293 L CB 0.279 42.345 42.059 0.011 0.000 1.126 293 L HN 0.294 nan 8.230 nan 0.000 0.460 294 E N 1.173 121.380 120.200 0.011 0.000 2.331 294 E HA 0.434 4.784 4.350 -0.001 0.000 0.272 294 E C -0.149 176.460 176.600 0.015 0.000 1.036 294 E CA -0.161 56.246 56.400 0.012 0.000 0.864 294 E CB 1.594 31.301 29.700 0.011 0.000 1.035 294 E HN 0.733 nan 8.360 nan 0.000 0.408 295 G N 1.416 110.227 108.800 0.017 0.000 2.690 295 G HA2 0.356 4.316 3.960 -0.001 0.000 0.293 295 G HA3 0.356 4.316 3.960 -0.001 0.000 0.293 295 G C -0.654 174.261 174.900 0.026 0.000 1.399 295 G CA -1.020 44.093 45.100 0.022 0.000 0.890 295 G HN 0.311 nan 8.290 nan 0.000 0.485 296 R N 0.705 121.223 120.500 0.031 0.000 2.466 296 R HA -0.079 4.261 4.340 -0.001 0.000 0.280 296 R C 0.822 177.147 176.300 0.041 0.000 0.926 296 R CA 0.360 56.482 56.100 0.038 0.000 1.127 296 R CB 0.084 30.415 30.300 0.051 0.000 0.871 296 R HN 0.663 nan 8.270 nan 0.000 0.421 297 E N 3.487 123.706 120.200 0.032 0.000 2.415 297 E HA -0.063 4.286 4.350 -0.001 0.000 0.263 297 E C -0.868 175.756 176.600 0.039 0.000 0.995 297 E CA 0.193 56.609 56.400 0.027 0.000 0.915 297 E CB 0.504 30.211 29.700 0.011 0.000 0.951 297 E HN 0.519 nan 8.360 nan 0.000 0.449 298 E N 3.637 123.866 120.200 0.048 0.000 2.151 298 E HA 0.131 4.481 4.350 -0.001 0.000 0.275 298 E C -0.292 176.298 176.600 -0.017 0.000 0.936 298 E CA -0.576 55.855 56.400 0.052 0.000 0.777 298 E CB 1.000 30.800 29.700 0.167 0.000 1.108 298 E HN 0.595 nan 8.360 nan 0.000 0.401 299 N N 2.546 121.191 118.700 -0.092 0.000 2.160 299 N HA 0.120 4.859 4.740 -0.001 0.000 0.226 299 N C -0.357 175.040 175.510 -0.187 0.000 1.256 299 N CA -0.220 52.765 53.050 -0.108 0.000 0.890 299 N CB 0.326 38.764 38.487 -0.082 0.000 1.116 299 N HN 0.332 nan 8.380 nan 0.000 0.517 300 I N 1.050 121.434 120.570 -0.310 0.000 2.395 300 I HA 0.297 4.466 4.170 -0.001 0.000 0.289 300 I C -0.412 175.446 176.117 -0.432 0.000 1.023 300 I CA -0.870 60.148 61.300 -0.470 0.000 1.350 300 I CB 1.434 38.957 38.000 -0.796 0.000 1.409 300 I HN -0.217 nan 8.210 nan 0.000 0.507 301 V N 6.925 126.580 119.914 -0.432 0.000 2.735 301 V HA 0.454 4.573 4.120 -0.001 0.000 0.310 301 V C -0.632 175.219 176.094 -0.405 0.000 1.061 301 V CA -0.644 61.462 62.300 -0.323 0.000 0.913 301 V CB 2.048 33.791 31.823 -0.132 0.000 1.005 301 V HN 0.391 nan 8.190 nan 0.000 0.428 302 F N 1.670 121.621 119.950 0.000 0.000 2.458 302 F HA 0.501 5.028 4.527 -0.001 0.000 0.336 302 F C 0.671 176.470 175.800 -0.002 0.000 1.114 302 F CA -0.649 57.350 58.000 -0.003 0.000 0.987 302 F CB 1.521 40.522 39.000 0.002 0.000 1.130 302 F HN 0.447 nan 8.300 nan 0.000 0.458 303 E N 1.564 121.878 120.200 0.190 0.000 2.343 303 E HA 0.266 4.616 4.350 -0.001 0.000 0.269 303 E C -0.529 176.119 176.600 0.081 0.000 1.047 303 E CA -0.703 55.756 56.400 0.099 0.000 0.874 303 E CB 1.812 31.553 29.700 0.067 0.000 1.033 303 E HN 0.284 nan 8.360 nan 0.000 0.409 304 V N 3.851 123.792 119.914 0.044 0.000 2.999 304 V HA 0.009 4.128 4.120 -0.001 0.000 0.307 304 V C -1.936 174.166 176.094 0.013 0.000 1.084 304 V CA -1.070 61.239 62.300 0.014 0.000 1.155 304 V CB 0.335 32.151 31.823 -0.012 0.000 0.975 304 V HN 0.632 nan 8.190 nan 0.000 0.490 305 P HA 0.073 nan 4.420 nan 0.000 0.267 305 P C 0.485 177.791 177.300 0.010 0.000 1.200 305 P CA -0.213 62.906 63.100 0.032 0.000 0.772 305 P CB 0.290 32.035 31.700 0.076 0.000 0.855 306 K N 1.731 122.148 120.400 0.030 0.000 2.152 306 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 306 K C 0.949 177.553 176.600 0.008 0.000 1.048 306 K CA 1.708 58.006 56.287 0.017 0.000 0.933 306 K CB -0.393 32.123 32.500 0.027 0.000 0.721 306 K HN 0.245 nan 8.250 nan 0.000 0.447 307 E N 0.871 121.093 120.200 0.036 0.000 2.338 307 E HA -0.021 4.329 4.350 -0.001 0.000 0.197 307 E C 1.209 177.760 176.600 -0.081 0.000 1.007 307 E CA 0.776 57.204 56.400 0.048 0.000 0.849 307 E CB 0.044 29.886 29.700 0.236 0.000 0.774 307 E HN 0.351 nan 8.360 nan 0.000 0.506 308 L N 0.346 121.474 121.223 -0.158 0.000 2.857 308 L HA 0.226 4.566 4.340 -0.001 0.000 0.249 308 L C 0.346 177.141 176.870 -0.125 0.000 1.172 308 L CA -0.364 54.343 54.840 -0.221 0.000 0.980 308 L CB 0.272 42.125 42.059 -0.344 0.000 1.299 308 L HN -0.098 nan 8.230 nan 0.000 0.535 309 R N 0.706 121.158 120.500 -0.080 0.000 2.590 309 R HA 0.327 4.667 4.340 -0.001 0.000 0.274 309 R C 0.115 176.380 176.300 -0.058 0.000 1.061 309 R CA 0.033 56.101 56.100 -0.053 0.000 1.081 309 R CB 1.154 31.435 30.300 -0.032 0.000 0.984 309 R HN -0.127 nan 8.270 nan 0.000 0.448 310 V N 0.000 119.887 119.914 -0.045 0.000 2.409 310 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 310 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 310 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556