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 3pki_1_A DATA FIRST_RESID 11 DATA SEQUENCE ADKGKCGLPE IFDPPEELER KVWELARLVW QSSSVVFHTG AGISTASGIP DATA SEQUENCE DFRGPHGVWT MEERGLAPKF DTTFESARPT QTHMALVQLE RVGLLRFLVS DATA SEQUENCE QNVDGLHVRS GFPRDKLAEL HGNMFVEECA KCKTQYVRDT VVGTMGLKAT DATA SEQUENCE GRLCTVAKAR GLRACRGELR DTILDWEDSL PDRDLALADE ASRNADLSIT DATA SEQUENCE LGTSLQIRPS GNLPLATKRR GGRLVIVNLQ PTKHDRHADL RIHGYVDEVM DATA SEQUENCE TRLMEHLGLE IPAWDGPRVL ERALPPLPRP PTPKL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.070 177.584 -0.856 0.000 1.274 11 A CA 0.000 51.445 52.037 -0.987 0.000 0.836 11 A CB 0.000 18.684 19.000 -0.526 0.000 0.831 12 D N 1.245 121.207 120.400 -0.729 0.000 2.352 12 D HA 0.440 5.085 4.640 0.008 0.000 0.245 12 D C 0.471 176.442 176.300 -0.549 0.000 1.224 12 D CA 0.322 54.032 54.000 -0.483 0.000 0.879 12 D CB 0.831 41.458 40.800 -0.288 0.000 1.057 12 D HN 0.317 nan 8.370 nan 0.000 0.491 13 K N 2.296 122.409 120.400 -0.478 0.000 2.404 13 K HA 0.300 4.625 4.320 0.008 0.000 0.194 13 K C 1.164 177.736 176.600 -0.046 0.000 1.023 13 K CA 0.163 56.224 56.287 -0.377 0.000 1.094 13 K CB 0.296 32.449 32.500 -0.578 0.000 0.841 13 K HN 0.688 nan 8.250 nan 0.000 0.523 14 G N 1.953 110.716 108.800 -0.062 0.000 2.601 14 G HA2 -0.325 3.640 3.960 0.008 0.000 0.252 14 G HA3 -0.325 3.640 3.960 0.008 0.000 0.252 14 G C -0.934 173.985 174.900 0.032 0.000 1.294 14 G CA -0.592 44.511 45.100 0.005 0.000 0.912 14 G HN 0.253 nan 8.290 nan 0.000 0.574 15 K N 0.158 120.584 120.400 0.044 0.000 2.310 15 K HA 0.455 4.780 4.320 0.008 0.000 0.290 15 K C -0.138 176.512 176.600 0.083 0.000 1.077 15 K CA -0.195 56.120 56.287 0.045 0.000 0.922 15 K CB 0.323 32.837 32.500 0.023 0.000 1.057 15 K HN 0.584 nan 8.250 nan 0.000 0.479 16 C N 1.255 120.611 119.300 0.094 0.000 2.435 16 C HA 0.560 5.025 4.460 0.008 0.000 0.333 16 C C 1.391 176.435 174.990 0.090 0.000 1.202 16 C CA -0.420 58.674 59.018 0.126 0.000 1.830 16 C CB 0.682 28.529 27.740 0.179 0.000 2.326 16 C HN 1.095 nan 8.230 nan 0.000 0.507 17 G N 2.013 110.865 108.800 0.088 0.000 2.179 17 G HA2 -0.230 3.735 3.960 0.008 0.000 0.257 17 G HA3 -0.230 3.735 3.960 0.008 0.000 0.257 17 G C -0.008 174.917 174.900 0.040 0.000 1.010 17 G CA -0.090 45.051 45.100 0.068 0.000 0.736 17 G HN 0.751 nan 8.290 nan 0.000 0.513 18 L N 0.637 121.876 121.223 0.027 0.000 2.490 18 L HA 0.218 4.563 4.340 0.008 0.000 0.274 18 L C -1.282 175.581 176.870 -0.012 0.000 1.201 18 L CA -1.531 53.312 54.840 0.005 0.000 0.869 18 L CB 0.246 42.303 42.059 -0.004 0.000 1.123 18 L HN -0.021 nan 8.230 nan 0.000 0.484 19 P HA 0.024 nan 4.420 nan 0.000 0.267 19 P C -0.690 176.565 177.300 -0.076 0.000 1.200 19 P CA -0.063 63.022 63.100 -0.025 0.000 0.772 19 P CB 0.455 32.147 31.700 -0.012 0.000 0.855 20 E N 1.366 121.505 120.200 -0.101 0.000 2.373 20 E HA 0.288 4.643 4.350 0.008 0.000 0.263 20 E C -0.143 176.237 176.600 -0.367 0.000 1.073 20 E CA -0.301 55.931 56.400 -0.280 0.000 0.894 20 E CB 0.482 29.959 29.700 -0.372 0.000 1.008 20 E HN 0.350 nan 8.360 nan 0.000 0.420 21 I N 2.260 122.499 120.570 -0.552 0.000 2.474 21 I HA 0.331 4.506 4.170 0.008 0.000 0.294 21 I C -0.876 174.826 176.117 -0.691 0.000 1.005 21 I CA -0.593 60.405 61.300 -0.503 0.000 1.113 21 I CB 0.929 38.559 38.000 -0.617 0.000 1.289 21 I HN 0.332 nan 8.210 nan 0.000 0.436 22 F N 2.999 122.886 119.950 -0.105 0.000 2.536 22 F HA 0.355 4.886 4.527 0.006 0.000 0.322 22 F C -0.071 175.729 175.800 -0.001 0.000 1.144 22 F CA -0.970 57.009 58.000 -0.035 0.000 0.924 22 F CB 1.246 40.227 39.000 -0.031 0.000 1.181 22 F HN 0.329 nan 8.300 nan 0.000 0.438 23 D N 4.249 124.772 120.400 0.204 0.000 2.382 23 D HA 0.207 4.852 4.640 0.008 0.000 0.245 23 D C -2.174 174.214 176.300 0.145 0.000 1.120 23 D CA -1.066 53.033 54.000 0.164 0.000 0.890 23 D CB 0.778 41.676 40.800 0.164 0.000 1.201 23 D HN 0.158 nan 8.370 nan 0.000 0.433 24 P HA 0.073 nan 4.420 nan 0.000 0.269 24 P C -1.899 175.454 177.300 0.088 0.000 1.215 24 P CA -0.933 62.219 63.100 0.086 0.000 0.780 24 P CB 0.077 31.817 31.700 0.066 0.000 0.898 25 P HA -0.225 nan 4.420 nan 0.000 0.215 25 P C 1.402 178.755 177.300 0.088 0.000 1.163 25 P CA 1.494 64.641 63.100 0.079 0.000 0.894 25 P CB -0.093 31.645 31.700 0.063 0.000 0.791 26 E N -0.666 119.583 120.200 0.081 0.000 2.110 26 E HA -0.216 4.139 4.350 0.008 0.000 0.193 26 E C 2.102 178.760 176.600 0.098 0.000 0.988 26 E CA 1.187 57.640 56.400 0.088 0.000 0.804 26 E CB -0.982 28.759 29.700 0.069 0.000 0.745 26 E HN 0.560 nan 8.360 nan 0.000 0.458 27 E N -0.262 119.992 120.200 0.089 0.000 2.072 27 E HA -0.167 4.188 4.350 0.008 0.000 0.191 27 E C 2.206 178.868 176.600 0.103 0.000 0.985 27 E CA 1.031 57.485 56.400 0.091 0.000 0.801 27 E CB -0.130 29.621 29.700 0.085 0.000 0.750 27 E HN 0.243 nan 8.360 nan 0.000 0.452 28 L N 1.579 122.864 121.223 0.104 0.000 2.017 28 L HA -0.189 4.156 4.340 0.008 0.000 0.208 28 L C 2.116 179.054 176.870 0.113 0.000 1.073 28 L CA 1.828 56.728 54.840 0.100 0.000 0.745 28 L CB -0.374 41.745 42.059 0.101 0.000 0.894 28 L HN 0.067 nan 8.230 nan 0.000 0.432 29 E N -0.272 120.013 120.200 0.142 0.000 2.077 29 E HA -0.269 4.086 4.350 0.008 0.000 0.193 29 E C 2.385 179.166 176.600 0.302 0.000 0.989 29 E CA 1.280 57.806 56.400 0.211 0.000 0.800 29 E CB -0.296 29.541 29.700 0.230 0.000 0.746 29 E HN 0.497 nan 8.360 nan 0.000 0.452 30 R N 1.052 121.694 120.500 0.237 0.000 2.081 30 R HA -0.107 4.238 4.340 0.008 0.000 0.235 30 R C 2.193 178.621 176.300 0.214 0.000 1.131 30 R CA 1.505 57.743 56.100 0.229 0.000 0.960 30 R CB 0.085 30.468 30.300 0.139 0.000 0.856 30 R HN 0.011 nan 8.270 nan 0.000 0.436 31 K N -0.395 120.095 120.400 0.149 0.000 2.097 31 K HA -0.070 4.255 4.320 0.008 0.000 0.205 31 K C 1.942 178.603 176.600 0.102 0.000 1.050 31 K CA 1.426 57.775 56.287 0.104 0.000 0.938 31 K CB 0.069 32.604 32.500 0.059 0.000 0.718 31 K HN 0.044 nan 8.250 nan 0.000 0.442 32 V N -0.174 119.800 119.914 0.100 0.000 2.427 32 V HA -0.204 3.921 4.120 0.008 0.000 0.248 32 V C 1.741 177.896 176.094 0.103 0.000 1.051 32 V CA 1.479 63.802 62.300 0.039 0.000 1.048 32 V CB -0.538 31.254 31.823 -0.051 0.000 0.666 32 V HN 0.413 nan 8.190 nan 0.000 0.456 33 W N 0.360 121.753 121.300 0.155 0.000 2.363 33 W HA -0.157 4.508 4.660 0.008 0.000 0.296 33 W C 2.613 179.170 176.519 0.064 0.000 1.212 33 W CA 1.443 58.826 57.345 0.062 0.000 1.260 33 W CB -0.042 29.402 29.460 -0.028 0.000 1.131 33 W HN 0.198 nan 8.180 nan 0.000 0.530 34 E N 0.505 120.873 120.200 0.281 0.000 2.106 34 E HA -0.217 4.138 4.350 0.008 0.000 0.192 34 E C 1.939 178.607 176.600 0.113 0.000 0.984 34 E CA 1.222 57.728 56.400 0.177 0.000 0.806 34 E CB -0.595 29.179 29.700 0.123 0.000 0.750 34 E HN 0.150 nan 8.360 nan 0.000 0.458 35 L N 0.289 121.552 121.223 0.065 0.000 2.046 35 L HA -0.020 4.325 4.340 0.008 0.000 0.208 35 L C 2.180 179.017 176.870 -0.055 0.000 1.077 35 L CA 2.265 57.102 54.840 -0.005 0.000 0.747 35 L CB -1.105 40.936 42.059 -0.029 0.000 0.896 35 L HN 0.171 nan 8.230 nan 0.000 0.432 36 A N -0.329 122.437 122.820 -0.091 0.000 1.908 36 A HA -0.272 4.053 4.320 0.008 0.000 0.218 36 A C 2.560 180.014 177.584 -0.216 0.000 1.181 36 A CA 1.923 53.737 52.037 -0.371 0.000 0.627 36 A CB -0.709 18.022 19.000 -0.447 0.000 0.818 36 A HN 0.529 nan 8.150 nan 0.000 0.445 37 R N -0.357 120.263 120.500 0.200 0.000 2.083 37 R HA -0.100 4.245 4.340 0.008 0.000 0.237 37 R C 2.034 178.475 176.300 0.234 0.000 1.137 37 R CA 1.732 58.060 56.100 0.379 0.000 0.951 37 R CB -0.431 30.046 30.300 0.295 0.000 0.851 37 R HN 0.539 nan 8.270 nan 0.000 0.434 38 L N 0.174 121.464 121.223 0.111 0.000 2.083 38 L HA -0.161 4.184 4.340 0.008 0.000 0.209 38 L C 2.466 179.364 176.870 0.045 0.000 1.083 38 L CA 0.887 55.765 54.840 0.064 0.000 0.752 38 L CB -0.329 41.741 42.059 0.017 0.000 0.899 38 L HN 0.094 nan 8.230 nan 0.000 0.433 39 V N -1.360 118.547 119.914 -0.013 0.000 2.307 39 V HA -0.252 3.873 4.120 0.008 0.000 0.245 39 V C 2.278 178.410 176.094 0.065 0.000 1.045 39 V CA 1.583 63.861 62.300 -0.037 0.000 1.024 39 V CB -0.539 31.202 31.823 -0.136 0.000 0.651 39 V HN 0.511 nan 8.190 nan 0.000 0.449 40 W N 0.433 121.776 121.300 0.073 0.000 2.358 40 W HA -0.146 4.519 4.660 0.009 0.000 0.303 40 W C 2.512 179.063 176.519 0.053 0.000 1.208 40 W CA 1.425 58.812 57.345 0.069 0.000 1.274 40 W CB -0.784 28.725 29.460 0.081 0.000 1.138 40 W HN 0.374 nan 8.180 nan 0.000 0.515 41 Q N -0.597 119.366 119.800 0.272 0.000 2.331 41 Q HA 0.008 4.353 4.340 0.008 0.000 0.203 41 Q C 0.724 176.790 176.000 0.109 0.000 0.944 41 Q CA 0.407 56.308 55.803 0.162 0.000 0.892 41 Q CB 0.013 28.832 28.738 0.135 0.000 0.983 41 Q HN -0.099 nan 8.270 nan 0.000 0.482 42 S N 0.158 115.917 115.700 0.098 0.000 2.565 42 S HA 0.147 4.622 4.470 0.008 0.000 0.274 42 S C 0.701 175.342 174.600 0.068 0.000 1.309 42 S CA -0.521 57.717 58.200 0.064 0.000 1.043 42 S CB 1.625 64.848 63.200 0.037 0.000 0.939 42 S HN 0.128 nan 8.310 nan 0.000 0.504 43 S N 1.539 117.270 115.700 0.053 0.000 2.470 43 S HA 0.119 4.594 4.470 0.008 0.000 0.222 43 S C 0.743 175.373 174.600 0.050 0.000 1.024 43 S CA -0.012 58.219 58.200 0.052 0.000 0.931 43 S CB 0.272 63.496 63.200 0.040 0.000 0.791 43 S HN 0.576 nan 8.310 nan 0.000 0.513 44 S N 1.719 117.444 115.700 0.042 0.000 2.746 44 S HA 0.495 4.970 4.470 0.008 0.000 0.273 44 S C -0.933 173.691 174.600 0.039 0.000 1.172 44 S CA -0.480 57.747 58.200 0.045 0.000 1.116 44 S CB 0.617 63.836 63.200 0.032 0.000 1.057 44 S HN 0.030 nan 8.310 nan 0.000 0.483 45 V N 5.398 125.346 119.914 0.057 0.000 2.370 45 V HA 0.540 4.665 4.120 0.008 0.000 0.279 45 V C -0.156 175.975 176.094 0.062 0.000 1.029 45 V CA -0.606 61.708 62.300 0.023 0.000 0.870 45 V CB 1.514 33.357 31.823 0.034 0.000 0.984 45 V HN 0.615 nan 8.190 nan 0.000 0.451 46 V N 5.739 125.644 119.914 -0.015 0.000 2.417 46 V HA 0.510 4.635 4.120 0.008 0.000 0.291 46 V C -0.541 175.465 176.094 -0.147 0.000 1.024 46 V CA -0.477 61.821 62.300 -0.004 0.000 0.861 46 V CB 1.560 33.382 31.823 -0.002 0.000 0.985 46 V HN 0.655 nan 8.190 nan 0.000 0.436 47 F N 3.481 123.321 119.950 -0.184 0.000 2.421 47 F HA 0.554 5.086 4.527 0.008 0.000 0.337 47 F C 0.633 176.217 175.800 -0.361 0.000 1.105 47 F CA -0.365 57.529 58.000 -0.177 0.000 1.049 47 F CB 1.270 40.178 39.000 -0.154 0.000 1.139 47 F HN 0.456 nan 8.300 nan 0.000 0.479 48 H N 1.462 120.599 119.070 0.112 0.000 2.646 48 H HA 0.330 4.891 4.556 0.009 0.000 0.328 48 H C -0.486 174.870 175.328 0.046 0.000 0.998 48 H CA -0.601 55.475 56.048 0.047 0.000 1.225 48 H CB 1.628 31.408 29.762 0.030 0.000 1.457 48 H HN 0.601 nan 8.280 nan 0.000 0.505 49 T N 0.904 115.513 114.554 0.092 0.000 2.885 49 T HA 0.720 5.075 4.350 0.008 0.000 0.285 49 T C 0.568 175.312 174.700 0.074 0.000 1.019 49 T CA -0.933 61.215 62.100 0.080 0.000 1.010 49 T CB 2.467 71.391 68.868 0.094 0.000 1.022 49 T HN 0.603 nan 8.240 nan 0.000 0.466 50 G N -0.364 108.476 108.800 0.067 0.000 3.015 50 G HA2 0.621 4.586 3.960 0.008 0.000 0.281 50 G HA3 0.621 4.586 3.960 0.008 0.000 0.281 50 G C 0.899 175.845 174.900 0.078 0.000 1.386 50 G CA -0.498 44.652 45.100 0.082 0.000 0.959 50 G HN 1.007 nan 8.290 nan 0.000 0.522 51 A N -0.834 122.062 122.820 0.128 0.000 2.084 51 A HA 0.079 4.404 4.320 0.008 0.000 0.221 51 A C 2.436 180.033 177.584 0.022 0.000 1.161 51 A CA 2.418 54.517 52.037 0.103 0.000 0.653 51 A CB -0.838 18.267 19.000 0.176 0.000 0.802 51 A HN 1.282 nan 8.150 nan 0.000 0.457 52 G N 0.724 109.537 108.800 0.021 0.000 2.448 52 G HA2 -0.123 3.842 3.960 0.008 0.000 0.219 52 G HA3 -0.123 3.842 3.960 0.008 0.000 0.219 52 G C 1.371 176.260 174.900 -0.017 0.000 1.127 52 G CA 1.048 46.145 45.100 -0.006 0.000 0.766 52 G HN 0.951 nan 8.290 nan 0.000 0.552 53 I N -2.247 118.298 120.570 -0.041 0.000 3.564 53 I HA 0.241 4.416 4.170 0.008 0.000 0.294 53 I C 1.544 177.641 176.117 -0.034 0.000 1.289 53 I CA 0.793 62.031 61.300 -0.103 0.000 1.325 53 I CB 0.470 38.320 38.000 -0.251 0.000 1.039 53 I HN -0.060 nan 8.210 nan 0.000 0.474 54 S N 0.255 115.970 115.700 0.025 0.000 2.559 54 S HA 0.021 4.496 4.470 0.008 0.000 0.226 54 S C 1.818 176.403 174.600 -0.026 0.000 1.000 54 S CA 0.586 58.825 58.200 0.064 0.000 0.948 54 S CB 0.094 63.338 63.200 0.074 0.000 0.870 54 S HN 0.707 nan 8.310 nan 0.000 0.497 55 T N 0.924 115.451 114.554 -0.044 0.000 2.833 55 T HA 0.008 4.363 4.350 0.008 0.000 0.269 55 T C 1.875 176.540 174.700 -0.059 0.000 1.054 55 T CA 1.092 63.147 62.100 -0.075 0.000 1.135 55 T CB -0.443 68.390 68.868 -0.058 0.000 0.869 55 T HN 0.299 nan 8.240 nan 0.000 0.466 56 A N 0.852 123.654 122.820 -0.030 0.000 2.172 56 A HA 0.178 4.503 4.320 0.008 0.000 0.216 56 A C 2.351 179.900 177.584 -0.058 0.000 1.154 56 A CA 1.175 53.189 52.037 -0.039 0.000 0.701 56 A CB -0.594 18.391 19.000 -0.024 0.000 0.789 56 A HN 0.500 nan 8.150 nan 0.000 0.465 57 S N -1.814 113.846 115.700 -0.067 0.000 2.557 57 S HA 0.397 4.872 4.470 0.008 0.000 0.223 57 S C 1.248 175.793 174.600 -0.092 0.000 0.969 57 S CA 0.655 58.802 58.200 -0.089 0.000 0.927 57 S CB 0.209 63.334 63.200 -0.124 0.000 0.806 57 S HN 1.487 nan 8.310 nan 0.000 0.489 58 G N 1.576 110.316 108.800 -0.100 0.000 2.157 58 G HA2 -0.207 3.758 3.960 0.008 0.000 0.239 58 G HA3 -0.207 3.758 3.960 0.008 0.000 0.239 58 G C -0.019 174.759 174.900 -0.202 0.000 0.982 58 G CA -0.308 44.720 45.100 -0.121 0.000 0.650 58 G HN 0.494 nan 8.290 nan 0.000 0.527 59 I N 3.138 123.571 120.570 -0.228 0.000 2.321 59 I HA 0.324 4.499 4.170 0.008 0.000 0.291 59 I C -1.598 174.240 176.117 -0.464 0.000 0.998 59 I CA -2.446 58.625 61.300 -0.381 0.000 1.227 59 I CB 1.601 39.515 38.000 -0.143 0.000 1.368 59 I HN -0.087 nan 8.210 nan 0.000 0.466 60 P HA 0.082 nan 4.420 nan 0.000 0.272 60 P C -1.087 175.902 177.300 -0.519 0.000 1.223 60 P CA -0.276 62.494 63.100 -0.550 0.000 0.784 60 P CB 0.758 32.080 31.700 -0.630 0.000 0.923 61 D N 0.766 120.946 120.400 -0.367 0.000 2.403 61 D HA 0.122 4.767 4.640 0.008 0.000 0.278 61 D C 0.649 176.616 176.300 -0.555 0.000 1.230 61 D CA -0.019 53.772 54.000 -0.349 0.000 1.062 61 D CB -0.277 40.457 40.800 -0.111 0.000 1.119 61 D HN 0.246 nan 8.370 nan 0.000 0.557 62 F N -1.669 118.170 119.950 -0.185 0.000 2.453 62 F HA 0.326 4.856 4.527 0.006 0.000 0.284 62 F C 2.195 177.934 175.800 -0.102 0.000 1.065 62 F CA -0.011 57.787 58.000 -0.338 0.000 1.411 62 F CB 0.309 39.041 39.000 -0.446 0.000 1.131 62 F HN -0.005 nan 8.300 nan 0.000 0.582 63 R N -0.060 120.555 120.500 0.192 0.000 2.508 63 R HA 0.264 4.609 4.340 0.008 0.000 0.300 63 R C 0.858 177.221 176.300 0.105 0.000 0.970 63 R CA -0.086 56.131 56.100 0.195 0.000 1.102 63 R CB 0.452 30.889 30.300 0.228 0.000 1.246 63 R HN 0.166 nan 8.270 nan 0.000 0.539 64 G N 1.591 110.423 108.800 0.054 0.000 2.653 64 G HA2 0.096 4.061 3.960 0.008 0.000 0.265 64 G HA3 0.096 4.061 3.960 0.008 0.000 0.265 64 G C -1.686 173.238 174.900 0.040 0.000 1.237 64 G CA -1.050 44.061 45.100 0.019 0.000 0.946 64 G HN -0.176 nan 8.290 nan 0.000 0.522 65 P HA -0.123 nan 4.420 nan 0.000 0.217 65 P C 0.714 178.150 177.300 0.226 0.000 1.151 65 P CA 1.438 64.573 63.100 0.059 0.000 0.849 65 P CB 0.022 31.689 31.700 -0.055 0.000 0.787 66 H N -2.054 117.009 119.070 -0.013 0.000 2.467 66 H HA 0.333 4.893 4.556 0.006 0.000 0.275 66 H C 1.028 176.310 175.328 -0.075 0.000 1.131 66 H CA -0.895 55.134 56.048 -0.033 0.000 0.989 66 H CB 0.259 29.995 29.762 -0.043 0.000 1.696 66 H HN 0.070 nan 8.280 nan 0.000 0.574 67 G N 0.284 109.112 108.800 0.047 0.000 2.636 67 G HA2 0.081 4.046 3.960 0.008 0.000 0.246 67 G HA3 0.081 4.046 3.960 0.008 0.000 0.246 67 G C 1.233 176.087 174.900 -0.076 0.000 1.216 67 G CA -0.414 44.647 45.100 -0.064 0.000 0.854 67 G HN 0.136 nan 8.290 nan 0.000 0.572 68 V N 0.381 120.139 119.914 -0.260 0.000 2.252 68 V HA -0.238 3.887 4.120 0.008 0.000 0.249 68 V C 2.354 178.520 176.094 0.120 0.000 1.056 68 V CA 2.131 64.300 62.300 -0.219 0.000 1.022 68 V CB -0.935 30.546 31.823 -0.570 0.000 0.641 68 V HN 0.848 nan 8.190 nan 0.000 0.445 69 W N -0.082 121.359 121.300 0.235 0.000 2.381 69 W HA -0.145 4.516 4.660 0.003 0.000 0.301 69 W C 2.660 179.255 176.519 0.127 0.000 1.205 69 W CA 0.783 58.254 57.345 0.210 0.000 1.285 69 W CB -0.896 28.713 29.460 0.249 0.000 1.133 69 W HN 0.141 nan 8.180 nan 0.000 0.521 70 T N 1.068 115.811 114.554 0.315 0.000 2.635 70 T HA -0.264 4.091 4.350 0.008 0.000 0.267 70 T C 1.818 176.606 174.700 0.146 0.000 1.040 70 T CA 1.707 63.923 62.100 0.194 0.000 1.156 70 T CB -0.400 68.558 68.868 0.149 0.000 0.863 70 T HN -0.063 nan 8.240 nan 0.000 0.430 71 M N 1.028 120.698 119.600 0.118 0.000 2.132 71 M HA 0.015 4.500 4.480 0.008 0.000 0.263 71 M C 2.315 178.675 176.300 0.099 0.000 1.065 71 M CA 1.209 56.550 55.300 0.069 0.000 1.122 71 M CB -1.219 31.391 32.600 0.017 0.000 1.365 71 M HN 0.387 nan 8.290 nan 0.000 0.411 72 E N 0.684 120.984 120.200 0.167 0.000 2.058 72 E HA -0.217 4.138 4.350 0.008 0.000 0.194 72 E C 1.773 178.455 176.600 0.137 0.000 0.997 72 E CA 1.410 57.922 56.400 0.186 0.000 0.801 72 E CB 0.079 29.973 29.700 0.322 0.000 0.746 72 E HN 0.567 nan 8.360 nan 0.000 0.450 73 E N -0.123 120.162 120.200 0.142 0.000 2.110 73 E HA -0.148 4.207 4.350 0.008 0.000 0.193 73 E C 1.766 178.404 176.600 0.063 0.000 0.988 73 E CA 0.749 57.202 56.400 0.089 0.000 0.804 73 E CB 0.008 29.764 29.700 0.093 0.000 0.745 73 E HN 0.165 nan 8.360 nan 0.000 0.458 74 R N -0.211 120.329 120.500 0.066 0.000 2.391 74 R HA 0.111 4.456 4.340 0.008 0.000 0.249 74 R C 0.782 177.102 176.300 0.034 0.000 0.957 74 R CA 0.383 56.509 56.100 0.044 0.000 1.093 74 R CB 0.416 30.741 30.300 0.042 0.000 1.156 74 R HN 0.161 nan 8.270 nan 0.000 0.526 75 G N 0.140 108.965 108.800 0.042 0.000 2.225 75 G HA2 -0.303 3.662 3.960 0.008 0.000 0.267 75 G HA3 -0.303 3.662 3.960 0.008 0.000 0.267 75 G C 0.042 174.959 174.900 0.027 0.000 1.024 75 G CA 0.654 45.774 45.100 0.035 0.000 0.784 75 G HN 0.368 nan 8.290 nan 0.000 0.507 76 L N -2.078 119.161 121.223 0.027 0.000 2.271 76 L HA 1.064 5.409 4.340 0.008 0.000 0.265 76 L C 0.586 177.470 176.870 0.024 0.000 1.013 76 L CA -0.564 54.280 54.840 0.007 0.000 0.820 76 L CB 1.322 43.365 42.059 -0.027 0.000 1.352 76 L HN 1.865 nan 8.230 nan 0.000 0.443 77 A N 0.835 123.660 122.820 0.009 0.000 2.337 77 A HA 0.882 5.207 4.320 0.008 0.000 0.329 77 A C -2.480 175.110 177.584 0.010 0.000 1.146 77 A CA -1.513 50.543 52.037 0.032 0.000 0.800 77 A CB 0.406 19.428 19.000 0.037 0.000 1.220 77 A HN 0.812 nan 8.150 nan 0.000 0.472 78 P HA 0.364 nan 4.420 nan 0.000 0.274 78 P C -0.942 176.361 177.300 0.004 0.000 1.231 78 P CA -0.293 62.791 63.100 -0.027 0.000 0.790 78 P CB 0.794 32.459 31.700 -0.060 0.000 0.951 79 K N 1.506 121.861 120.400 -0.076 0.000 2.244 79 K HA 0.512 4.837 4.320 0.008 0.000 0.260 79 K C -1.534 174.984 176.600 -0.137 0.000 0.951 79 K CA -0.459 55.813 56.287 -0.026 0.000 0.826 79 K CB 0.333 32.815 32.500 -0.029 0.000 1.108 79 K HN 0.177 nan 8.250 nan 0.000 0.433 80 F N 2.645 122.526 119.950 -0.116 0.000 2.436 80 F HA 0.281 4.813 4.527 0.008 0.000 0.340 80 F C 0.701 176.424 175.800 -0.128 0.000 1.113 80 F CA -0.389 57.513 58.000 -0.164 0.000 1.022 80 F CB 1.780 40.639 39.000 -0.235 0.000 1.128 80 F HN 0.612 nan 8.300 nan 0.000 0.466 81 D N 1.215 121.613 120.400 -0.004 0.000 2.363 81 D HA 0.065 4.710 4.640 0.008 0.000 0.214 81 D C 0.532 176.824 176.300 -0.014 0.000 1.093 81 D CA 0.552 54.543 54.000 -0.015 0.000 0.837 81 D CB 0.840 41.614 40.800 -0.043 0.000 0.948 81 D HN 0.479 nan 8.370 nan 0.000 0.507 82 T N -0.549 114.002 114.554 -0.005 0.000 2.749 82 T HA 0.283 4.638 4.350 0.008 0.000 0.310 82 T C -0.943 173.711 174.700 -0.076 0.000 1.496 82 T CA -0.545 61.536 62.100 -0.030 0.000 1.006 82 T CB 1.618 70.462 68.868 -0.041 0.000 1.457 82 T HN 0.002 nan 8.240 nan 0.000 0.497 83 T N 0.301 114.807 114.554 -0.081 0.000 2.881 83 T HA 0.530 4.885 4.350 0.008 0.000 0.278 83 T C 0.989 175.632 174.700 -0.095 0.000 0.982 83 T CA -0.498 61.521 62.100 -0.135 0.000 0.989 83 T CB 0.519 69.366 68.868 -0.034 0.000 1.058 83 T HN 0.412 nan 8.240 nan 0.000 0.529 84 F N 0.431 120.408 119.950 0.045 0.000 2.234 84 F HA 0.097 4.629 4.527 0.008 0.000 0.299 84 F C 2.506 178.495 175.800 0.315 0.000 1.087 84 F CA 1.041 59.126 58.000 0.142 0.000 1.340 84 F CB -0.668 38.354 39.000 0.037 0.000 1.031 84 F HN 0.611 nan 8.300 nan 0.000 0.500 85 E N -0.252 120.202 120.200 0.423 0.000 2.106 85 E HA -0.134 4.221 4.350 0.008 0.000 0.192 85 E C 2.223 178.975 176.600 0.253 0.000 0.984 85 E CA 1.494 58.142 56.400 0.414 0.000 0.806 85 E CB -0.271 29.596 29.700 0.278 0.000 0.750 85 E HN 0.319 nan 8.360 nan 0.000 0.458 86 S N -0.124 115.674 115.700 0.163 0.000 2.548 86 S HA 0.308 4.783 4.470 0.008 0.000 0.215 86 S C 1.022 175.675 174.600 0.087 0.000 0.976 86 S CA -0.102 58.168 58.200 0.116 0.000 0.908 86 S CB 0.182 63.425 63.200 0.070 0.000 0.781 86 S HN 0.196 nan 8.310 nan 0.000 0.519 87 A N 2.649 125.510 122.820 0.068 0.000 2.511 87 A HA 0.488 4.813 4.320 0.008 0.000 0.242 87 A C 0.540 178.045 177.584 -0.131 0.000 1.069 87 A CA -0.603 51.420 52.037 -0.022 0.000 0.763 87 A CB 0.020 19.017 19.000 -0.005 0.000 1.001 87 A HN 0.766 nan 8.150 nan 0.000 0.498 88 R N 1.983 122.334 120.500 -0.247 0.000 2.664 88 R HA 0.684 5.029 4.340 0.008 0.000 0.286 88 R C -3.162 172.717 176.300 -0.701 0.000 0.967 88 R CA -1.965 53.789 56.100 -0.577 0.000 0.933 88 R CB 0.658 30.772 30.300 -0.310 0.000 1.146 88 R HN 0.330 nan 8.270 nan 0.000 0.468 89 P HA 0.003 nan 4.420 nan 0.000 0.268 89 P C -0.288 176.749 177.300 -0.438 0.000 1.205 89 P CA -0.071 62.501 63.100 -0.881 0.000 0.771 89 P CB 0.825 31.970 31.700 -0.925 0.000 0.858 90 T N -0.543 113.930 114.554 -0.135 0.000 2.732 90 T HA 0.079 4.434 4.350 0.008 0.000 0.287 90 T C 1.282 175.979 174.700 -0.005 0.000 0.993 90 T CA -0.206 61.894 62.100 -0.000 0.000 0.966 90 T CB 0.209 69.139 68.868 0.104 0.000 1.047 90 T HN 0.360 nan 8.240 nan 0.000 0.527 91 Q N -0.204 119.583 119.800 -0.022 0.000 2.135 91 Q HA -0.099 4.246 4.340 0.008 0.000 0.204 91 Q C 2.523 178.499 176.000 -0.039 0.000 0.981 91 Q CA 1.991 57.777 55.803 -0.029 0.000 0.856 91 Q CB -0.587 28.130 28.738 -0.035 0.000 0.902 91 Q HN 0.796 nan 8.270 nan 0.000 0.425 92 T N -0.352 114.168 114.554 -0.055 0.000 2.737 92 T HA -0.152 4.203 4.350 0.008 0.000 0.265 92 T C 1.287 175.899 174.700 -0.146 0.000 1.038 92 T CA 1.538 63.566 62.100 -0.121 0.000 1.144 92 T CB -0.293 68.479 68.868 -0.159 0.000 0.866 92 T HN 0.402 nan 8.240 nan 0.000 0.434 93 H N 0.571 119.563 119.070 -0.130 0.000 2.319 93 H HA 0.001 4.561 4.556 0.008 0.000 0.299 93 H C 2.268 177.555 175.328 -0.068 0.000 1.092 93 H CA 1.442 57.413 56.048 -0.127 0.000 1.302 93 H CB -0.124 29.497 29.762 -0.237 0.000 1.373 93 H HN 0.151 nan 8.280 nan 0.000 0.497 94 M N -0.133 119.497 119.600 0.050 0.000 2.254 94 M HA 0.039 4.524 4.480 0.008 0.000 0.265 94 M C 2.509 178.815 176.300 0.010 0.000 1.066 94 M CA 1.027 56.349 55.300 0.037 0.000 1.123 94 M CB -0.968 31.648 32.600 0.026 0.000 1.388 94 M HN 0.363 nan 8.290 nan 0.000 0.425 95 A N 0.300 123.098 122.820 -0.038 0.000 1.930 95 A HA -0.067 4.258 4.320 0.008 0.000 0.217 95 A C 2.304 179.821 177.584 -0.112 0.000 1.175 95 A CA 1.083 53.075 52.037 -0.076 0.000 0.627 95 A CB -0.810 18.126 19.000 -0.107 0.000 0.815 95 A HN 0.459 nan 8.150 nan 0.000 0.443 96 L N -0.640 120.494 121.223 -0.147 0.000 2.141 96 L HA -0.137 4.208 4.340 0.008 0.000 0.209 96 L C 2.472 179.382 176.870 0.066 0.000 1.094 96 L CA 0.752 55.476 54.840 -0.193 0.000 0.763 96 L CB -0.534 41.348 42.059 -0.295 0.000 0.908 96 L HN 0.226 nan 8.230 nan 0.000 0.437 97 V N -0.367 119.628 119.914 0.135 0.000 2.261 97 V HA -0.328 3.797 4.120 0.008 0.000 0.246 97 V C 2.507 178.617 176.094 0.027 0.000 1.047 97 V CA 2.007 64.395 62.300 0.147 0.000 1.015 97 V CB -0.439 31.465 31.823 0.136 0.000 0.642 97 V HN 0.437 nan 8.190 nan 0.000 0.446 98 Q N -0.149 119.657 119.800 0.011 0.000 2.124 98 Q HA -0.142 4.203 4.340 0.008 0.000 0.202 98 Q C 1.997 177.989 176.000 -0.013 0.000 0.977 98 Q CA 1.787 57.586 55.803 -0.006 0.000 0.850 98 Q CB -0.449 28.285 28.738 -0.006 0.000 0.901 98 Q HN 0.635 nan 8.270 nan 0.000 0.429 99 L N 0.309 121.516 121.223 -0.027 0.000 2.083 99 L HA -0.154 4.191 4.340 0.008 0.000 0.209 99 L C 2.567 179.445 176.870 0.013 0.000 1.083 99 L CA 1.403 56.235 54.840 -0.014 0.000 0.752 99 L CB -0.528 41.495 42.059 -0.059 0.000 0.899 99 L HN 0.331 nan 8.230 nan 0.000 0.433 100 E N 0.856 121.056 120.200 0.000 0.000 2.072 100 E HA -0.188 4.167 4.350 0.008 0.000 0.190 100 E C 2.288 178.845 176.600 -0.072 0.000 0.982 100 E CA 1.164 57.535 56.400 -0.047 0.000 0.803 100 E CB 0.064 29.636 29.700 -0.214 0.000 0.755 100 E HN 0.384 nan 8.360 nan 0.000 0.453 101 R N 0.161 120.617 120.500 -0.073 0.000 2.105 101 R HA -0.125 4.220 4.340 0.008 0.000 0.239 101 R C 2.352 178.639 176.300 -0.021 0.000 1.135 101 R CA 1.668 57.735 56.100 -0.056 0.000 0.967 101 R CB -0.290 29.985 30.300 -0.042 0.000 0.861 101 R HN 0.207 nan 8.270 nan 0.000 0.442 102 V N -3.146 116.768 119.914 -0.000 0.000 3.649 102 V HA 0.376 4.501 4.120 0.008 0.000 0.275 102 V C 0.964 177.079 176.094 0.035 0.000 1.281 102 V CA 0.543 62.856 62.300 0.022 0.000 1.143 102 V CB 0.084 31.929 31.823 0.037 0.000 0.892 102 V HN 0.435 nan 8.190 nan 0.000 0.441 103 G N 0.991 109.808 108.800 0.028 0.000 2.149 103 G HA2 -0.235 3.730 3.960 0.008 0.000 0.235 103 G HA3 -0.235 3.730 3.960 0.008 0.000 0.235 103 G C 0.233 175.175 174.900 0.069 0.000 1.018 103 G CA 0.484 45.610 45.100 0.043 0.000 0.728 103 G HN 0.574 nan 8.290 nan 0.000 0.508 104 L N -0.717 120.553 121.223 0.078 0.000 2.700 104 L HA 0.560 4.905 4.340 0.008 0.000 0.234 104 L C 0.744 177.708 176.870 0.157 0.000 1.156 104 L CA 0.079 54.982 54.840 0.105 0.000 0.946 104 L CB 0.595 42.707 42.059 0.089 0.000 1.216 104 L HN 0.332 nan 8.230 nan 0.000 0.493 105 L N -0.508 120.805 121.223 0.150 0.000 2.482 105 L HA 0.343 4.688 4.340 0.008 0.000 0.269 105 L C 0.580 177.553 176.870 0.172 0.000 0.967 105 L CA -0.474 54.496 54.840 0.218 0.000 0.851 105 L CB 1.770 43.950 42.059 0.202 0.000 1.242 105 L HN -0.108 nan 8.230 nan 0.000 0.404 106 R N 4.072 124.685 120.500 0.189 0.000 2.075 106 R HA 0.286 4.631 4.340 0.008 0.000 0.220 106 R C -0.682 175.795 176.300 0.296 0.000 1.118 106 R CA 1.323 57.535 56.100 0.187 0.000 0.986 106 R CB 0.165 30.554 30.300 0.148 0.000 0.884 106 R HN 0.502 nan 8.270 nan 0.000 0.439 107 F N -1.128 118.877 119.950 0.092 0.000 2.668 107 F HA 0.480 5.012 4.527 0.008 0.000 0.309 107 F C -1.941 173.874 175.800 0.026 0.000 1.117 107 F CA -1.371 56.671 58.000 0.071 0.000 0.951 107 F CB 1.681 40.685 39.000 0.007 0.000 1.323 107 F HN -0.137 nan 8.300 nan 0.000 0.451 108 L N 4.822 125.770 121.223 -0.460 0.000 2.372 108 L HA 0.741 5.086 4.340 0.008 0.000 0.274 108 L C -1.740 174.836 176.870 -0.489 0.000 0.988 108 L CA -0.623 53.926 54.840 -0.485 0.000 0.833 108 L CB 1.603 43.116 42.059 -0.911 0.000 1.236 108 L HN 0.331 nan 8.230 nan 0.000 0.410 109 V N 3.930 123.681 119.914 -0.271 0.000 2.370 109 V HA 0.677 4.802 4.120 0.008 0.000 0.283 109 V C 0.137 176.154 176.094 -0.129 0.000 1.023 109 V CA -0.300 61.930 62.300 -0.116 0.000 0.857 109 V CB 1.169 32.996 31.823 0.007 0.000 0.985 109 V HN 0.840 nan 8.190 nan 0.000 0.443 110 S N 2.920 118.544 115.700 -0.127 0.000 2.542 110 S HA 0.478 4.953 4.470 0.008 0.000 0.293 110 S C 0.229 174.753 174.600 -0.126 0.000 1.089 110 S CA -0.539 57.613 58.200 -0.080 0.000 0.961 110 S CB 2.168 65.356 63.200 -0.020 0.000 1.062 110 S HN 0.785 nan 8.310 nan 0.000 0.483 111 Q N 1.318 121.032 119.800 -0.145 0.000 2.247 111 Q HA 0.248 4.593 4.340 0.008 0.000 0.211 111 Q C -0.513 175.439 176.000 -0.080 0.000 0.861 111 Q CA -0.160 55.418 55.803 -0.375 0.000 0.949 111 Q CB 0.281 28.849 28.738 -0.284 0.000 1.115 111 Q HN 0.496 nan 8.270 nan 0.000 0.507 112 N N 0.760 119.483 118.700 0.038 0.000 2.520 112 N HA -0.007 4.738 4.740 0.008 0.000 0.273 112 N C 0.697 176.271 175.510 0.106 0.000 1.155 112 N CA 0.048 53.168 53.050 0.117 0.000 0.967 112 N CB 1.660 40.215 38.487 0.114 0.000 1.092 112 N HN -0.003 nan 8.380 nan 0.000 0.457 113 V N -1.298 118.689 119.914 0.121 0.000 3.660 113 V HA 0.060 4.185 4.120 0.008 0.000 0.276 113 V C 1.033 177.137 176.094 0.016 0.000 1.317 113 V CA 0.359 62.696 62.300 0.060 0.000 1.097 113 V CB -0.336 31.505 31.823 0.031 0.000 0.863 113 V HN 0.519 nan 8.190 nan 0.000 0.438 114 D N 1.908 122.356 120.400 0.080 0.000 2.351 114 D HA 0.052 4.697 4.640 0.008 0.000 0.216 114 D C 1.811 178.260 176.300 0.248 0.000 0.968 114 D CA 1.085 55.178 54.000 0.155 0.000 0.899 114 D CB -0.677 40.289 40.800 0.277 0.000 0.907 114 D HN 0.903 nan 8.370 nan 0.000 0.514 115 G N -0.105 108.802 108.800 0.178 0.000 2.166 115 G HA2 -0.353 3.612 3.960 0.008 0.000 0.260 115 G HA3 -0.353 3.612 3.960 0.008 0.000 0.260 115 G C 0.911 175.779 174.900 -0.053 0.000 0.986 115 G CA 0.627 45.814 45.100 0.144 0.000 0.683 115 G HN 0.454 nan 8.290 nan 0.000 0.527 116 L N -0.785 120.370 121.223 -0.112 0.000 2.156 116 L HA 0.024 4.369 4.340 0.008 0.000 0.208 116 L C 2.687 179.407 176.870 -0.250 0.000 1.095 116 L CA 1.140 55.777 54.840 -0.338 0.000 0.770 116 L CB -0.397 41.244 42.059 -0.697 0.000 0.914 116 L HN 0.291 nan 8.230 nan 0.000 0.439 117 H N -0.703 118.362 119.070 -0.010 0.000 2.353 117 H HA -0.113 4.448 4.556 0.008 0.000 0.300 117 H C 2.406 177.762 175.328 0.047 0.000 1.090 117 H CA 1.603 57.657 56.048 0.009 0.000 1.327 117 H CB -0.146 29.542 29.762 -0.123 0.000 1.383 117 H HN 0.120 nan 8.280 nan 0.000 0.508 118 V N 1.022 121.021 119.914 0.141 0.000 2.295 118 V HA -0.234 3.891 4.120 0.008 0.000 0.246 118 V C 2.476 178.614 176.094 0.075 0.000 1.049 118 V CA 1.756 64.118 62.300 0.104 0.000 1.024 118 V CB -0.344 31.514 31.823 0.058 0.000 0.648 118 V HN 0.302 nan 8.190 nan 0.000 0.447 119 R N 0.817 121.319 120.500 0.002 0.000 2.189 119 R HA -0.098 4.247 4.340 0.008 0.000 0.223 119 R C 2.395 178.874 176.300 0.298 0.000 1.092 119 R CA 1.355 57.494 56.100 0.065 0.000 0.989 119 R CB -0.421 29.838 30.300 -0.068 0.000 0.876 119 R HN 0.693 nan 8.270 nan 0.000 0.457 120 S N -0.756 115.025 115.700 0.135 0.000 2.515 120 S HA 0.037 4.512 4.470 0.008 0.000 0.231 120 S C 1.442 176.218 174.600 0.295 0.000 0.987 120 S CA 0.593 58.894 58.200 0.170 0.000 0.936 120 S CB 0.334 63.545 63.200 0.019 0.000 0.766 120 S HN 0.489 nan 8.310 nan 0.000 0.528 121 G N 0.302 109.236 108.800 0.224 0.000 2.131 121 G HA2 -0.244 3.721 3.960 0.008 0.000 0.223 121 G HA3 -0.244 3.721 3.960 0.008 0.000 0.223 121 G C -0.186 174.777 174.900 0.106 0.000 0.990 121 G CA -0.137 45.048 45.100 0.141 0.000 0.671 121 G HN 0.581 nan 8.290 nan 0.000 0.521 122 F N 3.392 123.362 119.950 0.034 0.000 2.538 122 F HA 0.481 5.014 4.527 0.009 0.000 0.371 122 F C -1.201 174.577 175.800 -0.037 0.000 1.087 122 F CA -1.690 56.303 58.000 -0.011 0.000 1.250 122 F CB 0.748 39.736 39.000 -0.020 0.000 1.110 122 F HN 0.019 nan 8.300 nan 0.000 0.570 123 P HA 0.044 nan 4.420 nan 0.000 0.266 123 P C -0.144 177.112 177.300 -0.073 0.000 1.215 123 P CA 0.147 63.079 63.100 -0.280 0.000 0.763 123 P CB 0.664 32.137 31.700 -0.377 0.000 0.806 124 R N 2.552 123.059 120.500 0.011 0.000 2.152 124 R HA -0.134 4.211 4.340 0.008 0.000 0.232 124 R C 1.490 177.806 176.300 0.027 0.000 1.117 124 R CA 1.720 57.849 56.100 0.047 0.000 0.981 124 R CB -0.383 29.938 30.300 0.034 0.000 0.870 124 R HN 0.585 nan 8.270 nan 0.000 0.451 125 D N 0.431 120.837 120.400 0.010 0.000 2.371 125 D HA -0.131 4.514 4.640 0.008 0.000 0.221 125 D C 0.815 177.167 176.300 0.087 0.000 0.986 125 D CA 0.935 54.964 54.000 0.049 0.000 0.899 125 D CB 0.021 40.843 40.800 0.035 0.000 0.902 125 D HN 0.129 nan 8.370 nan 0.000 0.530 126 K N -0.559 119.827 120.400 -0.022 0.000 2.478 126 K HA 0.228 4.553 4.320 0.008 0.000 0.205 126 K C -0.467 175.759 176.600 -0.624 0.000 1.033 126 K CA -0.484 55.709 56.287 -0.157 0.000 1.091 126 K CB 0.906 33.370 32.500 -0.061 0.000 0.844 126 K HN 0.042 nan 8.250 nan 0.000 0.507 127 L N 0.485 121.453 121.223 -0.426 0.000 2.385 127 L HA 0.553 4.898 4.340 0.008 0.000 0.273 127 L C -1.516 175.182 176.870 -0.285 0.000 0.990 127 L CA -0.622 53.945 54.840 -0.455 0.000 0.821 127 L CB 1.736 43.717 42.059 -0.130 0.000 1.279 127 L HN -0.012 nan 8.230 nan 0.000 0.412 128 A N 4.289 126.968 122.820 -0.235 0.000 2.273 128 A HA 0.632 4.957 4.320 0.008 0.000 0.315 128 A C -0.544 177.027 177.584 -0.022 0.000 1.256 128 A CA -0.489 51.576 52.037 0.047 0.000 0.851 128 A CB 0.300 19.466 19.000 0.277 0.000 1.172 128 A HN 0.730 nan 8.150 nan 0.000 0.508 129 E N 3.930 124.133 120.200 0.004 0.000 2.136 129 E HA 0.204 4.559 4.350 0.008 0.000 0.246 129 E C 0.332 176.942 176.600 0.017 0.000 1.017 129 E CA -0.266 56.135 56.400 0.001 0.000 0.883 129 E CB 0.623 30.340 29.700 0.029 0.000 1.199 129 E HN 0.736 nan 8.360 nan 0.000 0.447 130 L N 0.456 121.664 121.223 -0.025 0.000 2.131 130 L HA -0.174 4.172 4.340 0.008 0.000 0.210 130 L C 1.524 178.498 176.870 0.173 0.000 1.092 130 L CA 1.373 56.227 54.840 0.024 0.000 0.759 130 L CB -0.439 41.584 42.059 -0.060 0.000 0.903 130 L HN 0.554 nan 8.230 nan 0.000 0.435 131 H N -1.069 118.007 119.070 0.010 0.000 2.652 131 H HA 0.362 4.923 4.556 0.008 0.000 0.274 131 H C 0.959 176.273 175.328 -0.024 0.000 1.021 131 H CA -0.068 55.965 56.048 -0.025 0.000 1.187 131 H CB 0.684 30.414 29.762 -0.054 0.000 1.505 131 H HN 0.369 nan 8.280 nan 0.000 0.530 132 G N 1.336 110.199 108.800 0.104 0.000 2.498 132 G HA2 -0.216 3.749 3.960 0.008 0.000 0.651 132 G HA3 -0.216 3.749 3.960 0.008 0.000 0.651 132 G C -1.484 173.450 174.900 0.057 0.000 1.284 132 G CA -0.715 44.422 45.100 0.062 0.000 0.950 132 G HN 0.318 nan 8.290 nan 0.000 0.511 133 N N -0.131 118.599 118.700 0.050 0.000 2.454 133 N HA 0.374 5.119 4.740 0.008 0.000 0.291 133 N C 1.382 176.915 175.510 0.038 0.000 1.079 133 N CA -0.266 52.828 53.050 0.073 0.000 0.893 133 N CB 1.424 39.978 38.487 0.111 0.000 1.512 133 N HN 0.924 nan 8.380 nan 0.000 0.497 134 M N 1.185 120.759 119.600 -0.044 0.000 2.549 134 M HA 0.123 4.608 4.480 0.008 0.000 0.260 134 M C -0.134 176.012 176.300 -0.257 0.000 1.076 134 M CA 1.284 56.449 55.300 -0.224 0.000 1.090 134 M CB -0.344 31.960 32.600 -0.493 0.000 1.418 134 M HN 0.233 nan 8.290 nan 0.000 0.486 135 F N 0.737 120.662 119.950 -0.042 0.000 2.749 135 F HA 0.296 4.828 4.527 0.008 0.000 0.300 135 F C 0.341 176.157 175.800 0.027 0.000 1.103 135 F CA -0.296 57.705 58.000 0.001 0.000 1.342 135 F CB 0.516 39.528 39.000 0.021 0.000 1.098 135 F HN -0.146 nan 8.300 nan 0.000 0.586 136 V N 1.936 121.951 119.914 0.168 0.000 2.384 136 V HA 0.246 4.371 4.120 0.008 0.000 0.287 136 V C -0.202 175.952 176.094 0.100 0.000 1.020 136 V CA -0.970 61.413 62.300 0.139 0.000 0.850 136 V CB 1.246 33.142 31.823 0.120 0.000 0.987 136 V HN 0.164 nan 8.190 nan 0.000 0.436 137 E N 3.603 123.881 120.200 0.130 0.000 2.207 137 E HA 0.744 5.099 4.350 0.008 0.000 0.270 137 E C -0.895 175.814 176.600 0.182 0.000 0.927 137 E CA -0.881 55.586 56.400 0.111 0.000 0.799 137 E CB 2.846 32.582 29.700 0.060 0.000 1.172 137 E HN 0.652 nan 8.360 nan 0.000 0.404 138 E N 1.628 121.910 120.200 0.136 0.000 2.248 138 E HA 0.248 4.604 4.350 0.008 0.000 0.267 138 E C -1.319 175.360 176.600 0.133 0.000 0.877 138 E CA -1.013 55.477 56.400 0.151 0.000 0.759 138 E CB 1.943 31.698 29.700 0.091 0.000 1.182 138 E HN 0.701 nan 8.360 nan 0.000 0.418 139 C N 4.138 123.542 119.300 0.173 0.000 2.648 139 C HA 0.379 4.844 4.460 0.008 0.000 0.415 139 C C 1.726 176.761 174.990 0.075 0.000 1.366 139 C CA 0.341 59.433 59.018 0.125 0.000 1.756 139 C CB -0.818 27.020 27.740 0.163 0.000 2.549 139 C HN 0.864 nan 8.230 nan 0.000 0.597 140 A N 5.407 128.257 122.820 0.050 0.000 2.070 140 A HA -0.091 4.235 4.320 0.008 0.000 0.220 140 A C 2.158 179.762 177.584 0.035 0.000 1.159 140 A CA 1.476 53.535 52.037 0.036 0.000 0.656 140 A CB -0.197 18.818 19.000 0.025 0.000 0.800 140 A HN 0.959 nan 8.150 nan 0.000 0.453 141 K N -0.761 119.663 120.400 0.039 0.000 2.107 141 K HA -0.020 4.305 4.320 0.008 0.000 0.211 141 K C 2.090 178.711 176.600 0.037 0.000 1.024 141 K CA 1.196 57.503 56.287 0.034 0.000 0.953 141 K CB -0.530 31.989 32.500 0.032 0.000 0.831 141 K HN 0.650 nan 8.250 nan 0.000 0.454 142 C N 1.062 120.389 119.300 0.045 0.000 2.500 142 C HA 0.256 4.721 4.460 0.008 0.000 0.273 142 C C 0.390 175.402 174.990 0.038 0.000 1.428 142 C CA -0.351 58.691 59.018 0.040 0.000 1.766 142 C CB -0.450 27.316 27.740 0.043 0.000 1.817 142 C HN 0.435 nan 8.230 nan 0.000 0.543 143 K N -0.317 120.113 120.400 0.049 0.000 3.446 143 K HA -0.136 4.189 4.320 0.008 0.000 0.312 143 K C 0.019 176.641 176.600 0.037 0.000 1.329 143 K CA 1.443 57.757 56.287 0.045 0.000 0.935 143 K CB -3.058 29.461 32.500 0.032 0.000 1.281 143 K HN 0.682 nan 8.250 nan 0.000 0.457 144 T N 2.678 117.255 114.554 0.039 0.000 2.902 144 T HA 0.127 4.482 4.350 0.008 0.000 0.301 144 T C 0.669 175.344 174.700 -0.041 0.000 1.012 144 T CA 0.117 62.193 62.100 -0.040 0.000 1.151 144 T CB 0.664 69.489 68.868 -0.072 0.000 0.946 144 T HN 0.079 nan 8.240 nan 0.000 0.542 145 Q N 1.765 121.485 119.800 -0.134 0.000 2.245 145 Q HA 0.395 4.740 4.340 0.008 0.000 0.256 145 Q C -1.265 174.587 176.000 -0.245 0.000 0.942 145 Q CA -0.611 55.158 55.803 -0.057 0.000 0.896 145 Q CB 1.411 30.145 28.738 -0.006 0.000 1.272 145 Q HN 0.632 nan 8.270 nan 0.000 0.442 146 Y N 0.340 120.662 120.300 0.036 0.000 2.338 146 Y HA 0.272 4.827 4.550 0.008 0.000 0.328 146 Y C -0.396 175.537 175.900 0.056 0.000 0.965 146 Y CA -0.873 57.251 58.100 0.040 0.000 1.208 146 Y CB 1.362 39.843 38.460 0.034 0.000 1.132 146 Y HN 0.299 nan 8.280 nan 0.000 0.469 147 V N 5.743 125.741 119.914 0.141 0.000 2.356 147 V HA 0.330 4.455 4.120 0.008 0.000 0.258 147 V C 0.252 176.440 176.094 0.157 0.000 1.065 147 V CA -0.785 61.595 62.300 0.134 0.000 0.935 147 V CB -0.221 31.647 31.823 0.075 0.000 1.061 147 V HN 0.597 nan 8.190 nan 0.000 0.484 148 R N 3.164 123.788 120.500 0.206 0.000 2.528 148 R HA 0.249 4.594 4.340 0.008 0.000 0.271 148 R C 0.887 177.341 176.300 0.258 0.000 1.056 148 R CA -0.612 55.611 56.100 0.205 0.000 1.117 148 R CB 0.897 31.305 30.300 0.181 0.000 1.085 148 R HN 0.794 nan 8.270 nan 0.000 0.530 149 D N -1.153 119.367 120.400 0.199 0.000 2.355 149 D HA -0.062 4.583 4.640 0.008 0.000 0.218 149 D C 0.087 176.589 176.300 0.337 0.000 1.004 149 D CA 0.291 54.407 54.000 0.193 0.000 0.880 149 D CB 0.151 41.015 40.800 0.108 0.000 0.911 149 D HN 0.499 nan 8.370 nan 0.000 0.528 150 T N -2.287 112.472 114.554 0.342 0.000 2.906 150 T HA 0.528 4.883 4.350 0.008 0.000 0.295 150 T C 0.136 174.818 174.700 -0.030 0.000 1.075 150 T CA -0.754 61.479 62.100 0.222 0.000 1.005 150 T CB 2.015 70.941 68.868 0.096 0.000 1.136 150 T HN 0.121 nan 8.240 nan 0.000 0.498 151 V N 0.258 119.943 119.914 -0.382 0.000 2.740 151 V HA 0.482 4.607 4.120 0.008 0.000 0.303 151 V C 0.280 176.215 176.094 -0.265 0.000 1.054 151 V CA -0.708 61.227 62.300 -0.607 0.000 1.106 151 V CB 0.309 31.759 31.823 -0.622 0.000 0.957 151 V HN 0.776 nan 8.190 nan 0.000 0.486 152 V N 5.678 125.456 119.914 -0.226 0.000 2.439 152 V HA 0.284 4.409 4.120 0.008 0.000 0.271 152 V C 1.749 177.768 176.094 -0.124 0.000 1.040 152 V CA 0.882 63.111 62.300 -0.118 0.000 1.002 152 V CB 0.530 32.309 31.823 -0.074 0.000 1.000 152 V HN 1.211 nan 8.190 nan 0.000 0.477 153 G N 4.130 112.878 108.800 -0.088 0.000 2.740 153 G HA2 0.008 3.973 3.960 0.008 0.000 0.208 153 G HA3 0.008 3.973 3.960 0.008 0.000 0.208 153 G C 0.654 175.519 174.900 -0.058 0.000 1.148 153 G CA 0.819 45.876 45.100 -0.072 0.000 0.795 153 G HN 0.757 nan 8.290 nan 0.000 0.526 154 T N -3.082 111.437 114.554 -0.059 0.000 2.916 154 T HA 0.771 5.126 4.350 0.008 0.000 0.292 154 T C -0.610 174.062 174.700 -0.048 0.000 1.055 154 T CA -0.957 61.118 62.100 -0.042 0.000 1.009 154 T CB 2.524 71.375 68.868 -0.029 0.000 1.118 154 T HN -0.062 nan 8.240 nan 0.000 0.497 155 M N 0.713 120.294 119.600 -0.032 0.000 2.501 155 M HA 0.593 5.079 4.480 0.008 0.000 0.293 155 M C 0.617 176.906 176.300 -0.018 0.000 1.192 155 M CA -0.346 54.935 55.300 -0.032 0.000 0.886 155 M CB 2.507 35.091 32.600 -0.027 0.000 1.710 155 M HN 1.281 nan 8.290 nan 0.000 0.457 156 G N 1.545 110.330 108.800 -0.025 0.000 2.131 156 G HA2 -0.191 3.774 3.960 0.008 0.000 0.201 156 G HA3 -0.191 3.774 3.960 0.008 0.000 0.201 156 G C 0.109 175.003 174.900 -0.010 0.000 1.000 156 G CA -0.139 44.951 45.100 -0.017 0.000 0.680 156 G HN 0.911 nan 8.290 nan 0.000 0.514 157 L N -2.005 119.211 121.223 -0.010 0.000 3.717 157 L HA -0.184 4.161 4.340 0.008 0.000 0.411 157 L C 0.929 177.799 176.870 0.000 0.000 1.233 157 L CA 1.435 56.274 54.840 -0.002 0.000 0.917 157 L CB -1.773 40.289 42.059 0.004 0.000 1.902 157 L HN 0.509 nan 8.230 nan 0.000 0.894 158 K N 0.645 121.042 120.400 -0.004 0.000 2.098 158 K HA 0.740 5.065 4.320 0.008 0.000 0.257 158 K C 0.753 177.349 176.600 -0.006 0.000 0.999 158 K CA -0.019 56.266 56.287 -0.004 0.000 0.924 158 K CB 1.096 33.593 32.500 -0.005 0.000 1.028 158 K HN 0.251 nan 8.250 nan 0.000 0.466 159 A N 0.865 123.681 122.820 -0.007 0.000 2.477 159 A HA 0.048 4.373 4.320 0.008 0.000 0.246 159 A C 1.067 178.640 177.584 -0.018 0.000 1.078 159 A CA 0.104 52.135 52.037 -0.011 0.000 0.770 159 A CB -0.040 18.954 19.000 -0.010 0.000 1.011 159 A HN 0.869 nan 8.150 nan 0.000 0.494 160 T N -0.896 113.643 114.554 -0.025 0.000 3.044 160 T HA 0.426 4.781 4.350 0.008 0.000 0.250 160 T C 1.332 176.011 174.700 -0.034 0.000 1.081 160 T CA 1.078 63.159 62.100 -0.031 0.000 1.040 160 T CB 0.159 69.004 68.868 -0.038 0.000 0.962 160 T HN 2.367 nan 8.240 nan 0.000 0.506 161 G N 1.359 110.138 108.800 -0.034 0.000 2.213 161 G HA2 -0.197 3.768 3.960 0.008 0.000 0.226 161 G HA3 -0.197 3.768 3.960 0.008 0.000 0.226 161 G C 0.183 175.057 174.900 -0.044 0.000 0.992 161 G CA -0.239 44.842 45.100 -0.033 0.000 0.632 161 G HN 0.675 nan 8.290 nan 0.000 0.511 162 R N -0.310 120.153 120.500 -0.062 0.000 2.573 162 R HA 0.794 5.139 4.340 0.008 0.000 0.272 162 R C 0.095 176.334 176.300 -0.102 0.000 1.009 162 R CA -0.577 55.469 56.100 -0.089 0.000 1.059 162 R CB 1.007 31.233 30.300 -0.123 0.000 1.112 162 R HN 0.211 nan 8.270 nan 0.000 0.517 163 L N 0.438 121.593 121.223 -0.113 0.000 2.330 163 L HA 0.419 4.764 4.340 0.008 0.000 0.271 163 L C 0.051 176.831 176.870 -0.150 0.000 1.013 163 L CA -1.071 53.710 54.840 -0.097 0.000 0.816 163 L CB 1.897 43.923 42.059 -0.054 0.000 1.287 163 L HN 0.663 nan 8.230 nan 0.000 0.435 164 C N 1.061 120.308 119.300 -0.087 0.000 2.679 164 C HA 0.202 4.667 4.460 0.008 0.000 0.417 164 C C 1.557 176.559 174.990 0.021 0.000 1.302 164 C CA 0.340 59.345 59.018 -0.021 0.000 1.973 164 C CB -0.042 27.755 27.740 0.094 0.000 2.715 164 C HN 0.941 nan 8.230 nan 0.000 0.628 165 T N 1.606 116.233 114.554 0.121 0.000 3.200 165 T HA 0.209 4.565 4.350 0.008 0.000 0.284 165 T C -0.050 174.728 174.700 0.130 0.000 1.009 165 T CA 0.161 62.322 62.100 0.102 0.000 0.907 165 T CB -0.780 68.134 68.868 0.077 0.000 1.120 165 T HN 1.093 nan 8.240 nan 0.000 0.534 166 V N 0.986 120.988 119.914 0.147 0.000 2.450 166 V HA 0.754 4.879 4.120 0.008 0.000 0.281 166 V C 0.713 176.842 176.094 0.058 0.000 1.019 166 V CA -1.204 61.151 62.300 0.092 0.000 1.062 166 V CB -0.904 30.963 31.823 0.072 0.000 0.979 166 V HN 0.563 nan 8.190 nan 0.000 0.477 167 A N 5.670 128.516 122.820 0.044 0.000 2.327 167 A HA 0.469 4.794 4.320 0.008 0.000 0.255 167 A C 0.685 178.284 177.584 0.024 0.000 1.099 167 A CA -0.564 51.492 52.037 0.031 0.000 0.801 167 A CB 0.211 19.227 19.000 0.027 0.000 1.062 167 A HN 1.093 nan 8.150 nan 0.000 0.496 168 K N 0.136 120.547 120.400 0.019 0.000 2.382 168 K HA 0.511 4.836 4.320 0.008 0.000 0.275 168 K C 0.031 176.639 176.600 0.013 0.000 1.009 168 K CA 0.281 56.577 56.287 0.015 0.000 0.970 168 K CB 0.529 33.037 32.500 0.013 0.000 0.934 168 K HN 0.687 nan 8.250 nan 0.000 0.479 169 A N 2.067 124.894 122.820 0.011 0.000 2.578 169 A HA 0.738 5.063 4.320 0.008 0.000 0.255 169 A C -0.469 177.120 177.584 0.008 0.000 1.251 169 A CA -0.759 51.283 52.037 0.009 0.000 0.882 169 A CB 0.470 19.474 19.000 0.008 0.000 1.416 169 A HN 0.880 nan 8.150 nan 0.000 0.462 170 R N -0.344 120.159 120.500 0.006 0.000 2.288 170 R HA 0.475 4.820 4.340 0.008 0.000 0.330 170 R C 1.181 177.484 176.300 0.006 0.000 1.069 170 R CA 0.557 56.660 56.100 0.005 0.000 0.941 170 R CB -1.279 29.023 30.300 0.004 0.000 0.998 170 R HN 2.731 nan 8.270 nan 0.000 0.452 171 G N -1.633 107.171 108.800 0.006 0.000 2.221 171 G HA2 0.237 4.202 3.960 0.008 0.000 0.265 171 G HA3 0.237 4.202 3.960 0.008 0.000 0.265 171 G C 0.099 175.003 174.900 0.007 0.000 1.041 171 G CA 0.614 45.717 45.100 0.006 0.000 0.807 171 G HN 2.239 nan 8.290 nan 0.000 0.502 172 L N -1.111 120.117 121.223 0.008 0.000 2.526 172 L HA 0.943 5.288 4.340 0.008 0.000 0.263 172 L C -0.028 176.849 176.870 0.011 0.000 0.943 172 L CA -0.286 54.560 54.840 0.010 0.000 0.859 172 L CB 1.130 43.195 42.059 0.010 0.000 1.313 172 L HN 0.537 nan 8.230 nan 0.000 0.406 173 R N 1.929 122.437 120.500 0.013 0.000 2.705 173 R HA 0.921 5.266 4.340 0.008 0.000 0.246 173 R C 0.710 177.021 176.300 0.018 0.000 1.142 173 R CA 0.103 56.212 56.100 0.014 0.000 1.114 173 R CB 1.798 32.105 30.300 0.012 0.000 1.256 173 R HN 1.571 nan 8.270 nan 0.000 0.536 174 A N 0.217 123.048 122.820 0.019 0.000 2.520 174 A HA -0.023 4.302 4.320 0.008 0.000 0.235 174 A C 1.072 178.671 177.584 0.026 0.000 1.065 174 A CA -0.173 51.879 52.037 0.024 0.000 0.764 174 A CB 0.165 19.177 19.000 0.021 0.000 1.002 174 A HN 0.960 nan 8.150 nan 0.000 0.502 175 C N 1.299 120.620 119.300 0.034 0.000 2.631 175 C HA 0.372 4.837 4.460 0.008 0.000 0.283 175 C C 2.499 177.505 174.990 0.028 0.000 1.295 175 C CA 2.362 61.402 59.018 0.036 0.000 1.697 175 C CB -0.977 26.795 27.740 0.053 0.000 2.128 175 C HN 1.948 nan 8.230 nan 0.000 0.503 176 R N -0.695 119.821 120.500 0.026 0.000 3.953 176 R HA -0.099 4.246 4.340 0.008 0.000 0.340 176 R C 0.585 176.890 176.300 0.008 0.000 1.195 176 R CA 2.039 58.145 56.100 0.011 0.000 0.929 176 R CB -3.104 27.201 30.300 0.007 0.000 1.402 176 R HN 1.500 nan 8.270 nan 0.000 0.540 177 G N -0.593 108.218 108.800 0.019 0.000 2.614 177 G HA2 0.369 4.334 3.960 0.008 0.000 0.239 177 G HA3 0.369 4.334 3.960 0.008 0.000 0.239 177 G C 0.030 174.932 174.900 0.004 0.000 1.240 177 G CA 0.219 45.330 45.100 0.019 0.000 0.842 177 G HN 0.803 nan 8.290 nan 0.000 0.584 178 E N 0.297 120.499 120.200 0.004 0.000 2.290 178 E HA 0.175 4.530 4.350 0.008 0.000 0.277 178 E C 0.063 176.660 176.600 -0.006 0.000 1.035 178 E CA -0.321 56.074 56.400 -0.008 0.000 0.873 178 E CB 0.359 30.058 29.700 -0.003 0.000 1.029 178 E HN 0.254 nan 8.360 nan 0.000 0.419 179 L N 5.247 126.451 121.223 -0.032 0.000 2.305 179 L HA 0.418 4.763 4.340 0.008 0.000 0.281 179 L C 0.430 177.292 176.870 -0.013 0.000 1.085 179 L CA -0.182 54.639 54.840 -0.031 0.000 0.813 179 L CB 0.885 42.878 42.059 -0.111 0.000 1.157 179 L HN 0.514 nan 8.230 nan 0.000 0.436 180 R N 0.685 121.191 120.500 0.011 0.000 2.795 180 R HA 0.290 4.635 4.340 0.008 0.000 0.275 180 R C -1.003 175.306 176.300 0.015 0.000 0.981 180 R CA -0.968 55.137 56.100 0.008 0.000 0.917 180 R CB 2.108 32.416 30.300 0.013 0.000 1.202 180 R HN 0.727 nan 8.270 nan 0.000 0.469 181 D N -0.617 119.784 120.400 0.001 0.000 2.362 181 D HA -0.041 4.604 4.640 0.008 0.000 0.238 181 D C 0.687 176.992 176.300 0.008 0.000 1.212 181 D CA -0.245 53.754 54.000 -0.002 0.000 0.902 181 D CB 0.782 41.567 40.800 -0.025 0.000 1.180 181 D HN 0.580 nan 8.370 nan 0.000 0.445 182 T N -1.978 112.582 114.554 0.011 0.000 3.092 182 T HA 0.188 4.543 4.350 0.008 0.000 0.258 182 T C 0.681 175.385 174.700 0.007 0.000 1.031 182 T CA -0.575 61.537 62.100 0.020 0.000 0.925 182 T CB -0.110 68.782 68.868 0.040 0.000 1.036 182 T HN 0.314 nan 8.240 nan 0.000 0.544 183 I N 3.584 124.144 120.570 -0.017 0.000 2.406 183 I HA 0.252 4.427 4.170 0.008 0.000 0.293 183 I C 0.573 176.660 176.117 -0.049 0.000 1.101 183 I CA -1.249 60.031 61.300 -0.034 0.000 1.334 183 I CB -0.451 37.516 38.000 -0.056 0.000 1.421 183 I HN 0.300 nan 8.210 nan 0.000 0.513 184 L N 5.373 126.560 121.223 -0.060 0.000 2.456 184 L HA 0.135 4.480 4.340 0.008 0.000 0.272 184 L C 0.716 177.484 176.870 -0.171 0.000 1.189 184 L CA 0.128 54.912 54.840 -0.092 0.000 0.846 184 L CB 0.305 42.304 42.059 -0.100 0.000 1.111 184 L HN 0.509 nan 8.230 nan 0.000 0.475 185 D N 0.987 121.305 120.400 -0.136 0.000 2.437 185 D HA 0.108 4.753 4.640 0.008 0.000 0.259 185 D C 0.575 176.770 176.300 -0.174 0.000 1.118 185 D CA -0.417 53.481 54.000 -0.170 0.000 1.017 185 D CB 0.961 41.740 40.800 -0.035 0.000 1.120 185 D HN 0.338 nan 8.370 nan 0.000 0.541 186 W N 0.280 121.552 121.300 -0.046 0.000 2.321 186 W HA -0.156 4.511 4.660 0.010 0.000 0.306 186 W C 2.267 178.753 176.519 -0.056 0.000 1.217 186 W CA 1.072 58.375 57.345 -0.070 0.000 1.257 186 W CB -0.073 29.335 29.460 -0.087 0.000 1.145 186 W HN 0.529 nan 8.180 nan 0.000 0.509 187 E N 0.234 120.535 120.200 0.169 0.000 2.285 187 E HA -0.085 4.270 4.350 0.008 0.000 0.194 187 E C -0.156 176.475 176.600 0.052 0.000 0.997 187 E CA 0.897 57.353 56.400 0.094 0.000 0.845 187 E CB -0.808 28.934 29.700 0.070 0.000 0.782 187 E HN 0.158 nan 8.360 nan 0.000 0.491 188 D N 2.515 122.932 120.400 0.027 0.000 2.382 188 D HA 0.059 4.704 4.640 0.008 0.000 0.245 188 D C 0.155 176.461 176.300 0.009 0.000 1.120 188 D CA 0.195 54.200 54.000 0.009 0.000 0.890 188 D CB 1.263 42.058 40.800 -0.010 0.000 1.201 188 D HN 0.170 nan 8.370 nan 0.000 0.433 189 S N 1.325 117.036 115.700 0.018 0.000 2.601 189 S HA 0.308 4.783 4.470 0.008 0.000 0.271 189 S C 0.194 174.813 174.600 0.030 0.000 1.305 189 S CA -0.970 57.245 58.200 0.025 0.000 1.022 189 S CB 0.948 64.164 63.200 0.027 0.000 0.940 189 S HN 0.249 nan 8.310 nan 0.000 0.525 190 L N 2.890 124.141 121.223 0.046 0.000 2.485 190 L HA 0.291 4.636 4.340 0.008 0.000 0.275 190 L C -1.806 175.099 176.870 0.058 0.000 1.207 190 L CA -1.235 53.646 54.840 0.069 0.000 0.855 190 L CB -0.474 41.640 42.059 0.092 0.000 1.114 190 L HN 0.575 nan 8.230 nan 0.000 0.485 191 P HA 0.006 nan 4.420 nan 0.000 0.263 191 P C -0.279 177.051 177.300 0.051 0.000 1.195 191 P CA -0.140 62.992 63.100 0.052 0.000 0.762 191 P CB 0.595 32.329 31.700 0.057 0.000 0.799 192 D N 2.842 123.266 120.400 0.040 0.000 2.104 192 D HA -0.180 4.465 4.640 0.008 0.000 0.194 192 D C 1.873 178.194 176.300 0.035 0.000 0.994 192 D CA 1.460 55.481 54.000 0.034 0.000 0.830 192 D CB -0.233 40.583 40.800 0.027 0.000 0.959 192 D HN 0.476 nan 8.370 nan 0.000 0.452 193 R N 0.450 120.973 120.500 0.039 0.000 2.066 193 R HA -0.132 4.214 4.340 0.008 0.000 0.232 193 R C 1.514 177.849 176.300 0.059 0.000 1.131 193 R CA 1.646 57.771 56.100 0.042 0.000 0.955 193 R CB -0.023 30.303 30.300 0.043 0.000 0.851 193 R HN 0.078 nan 8.270 nan 0.000 0.432 194 D N 0.357 120.801 120.400 0.074 0.000 2.097 194 D HA -0.190 4.455 4.640 0.008 0.000 0.195 194 D C 1.719 178.077 176.300 0.096 0.000 0.989 194 D CA 1.093 55.156 54.000 0.104 0.000 0.827 194 D CB -0.096 40.759 40.800 0.092 0.000 0.966 194 D HN 0.102 nan 8.370 nan 0.000 0.456 195 L N 0.640 121.905 121.223 0.070 0.000 2.046 195 L HA -0.029 4.316 4.340 0.008 0.000 0.208 195 L C 1.999 178.885 176.870 0.026 0.000 1.077 195 L CA 1.614 56.488 54.840 0.057 0.000 0.747 195 L CB -0.827 41.265 42.059 0.055 0.000 0.896 195 L HN 0.027 nan 8.230 nan 0.000 0.432 196 A N -0.679 122.150 122.820 0.014 0.000 1.902 196 A HA -0.146 4.179 4.320 0.008 0.000 0.217 196 A C 2.256 179.805 177.584 -0.058 0.000 1.181 196 A CA 1.923 53.952 52.037 -0.014 0.000 0.623 196 A CB -0.824 18.172 19.000 -0.007 0.000 0.818 196 A HN 0.494 nan 8.150 nan 0.000 0.443 197 L N -0.956 120.232 121.223 -0.059 0.000 2.109 197 L HA -0.120 4.225 4.340 0.008 0.000 0.207 197 L C 3.039 179.668 176.870 -0.401 0.000 1.086 197 L CA 0.891 55.617 54.840 -0.191 0.000 0.760 197 L CB -0.427 41.605 42.059 -0.045 0.000 0.910 197 L HN 0.424 nan 8.230 nan 0.000 0.437 198 A N -0.255 122.488 122.820 -0.129 0.000 1.930 198 A HA -0.259 4.066 4.320 0.008 0.000 0.217 198 A C 1.949 179.489 177.584 -0.073 0.000 1.175 198 A CA 2.036 54.049 52.037 -0.040 0.000 0.627 198 A CB -0.534 18.544 19.000 0.130 0.000 0.815 198 A HN 0.402 nan 8.150 nan 0.000 0.443 199 D N -0.800 119.567 120.400 -0.056 0.000 2.123 199 D HA -0.156 4.489 4.640 0.008 0.000 0.200 199 D C 1.968 178.219 176.300 -0.081 0.000 0.976 199 D CA 1.412 55.387 54.000 -0.041 0.000 0.831 199 D CB -0.114 40.672 40.800 -0.024 0.000 0.974 199 D HN 0.593 nan 8.370 nan 0.000 0.469 200 E N -0.361 119.761 120.200 -0.130 0.000 2.051 200 E HA -0.220 4.136 4.350 0.008 0.000 0.192 200 E C 1.969 178.467 176.600 -0.169 0.000 0.991 200 E CA 1.104 57.420 56.400 -0.139 0.000 0.799 200 E CB -0.165 29.444 29.700 -0.152 0.000 0.748 200 E HN 0.306 nan 8.360 nan 0.000 0.449 201 A N 0.431 123.074 122.820 -0.295 0.000 1.902 201 A HA -0.152 4.173 4.320 0.008 0.000 0.217 201 A C 2.379 179.904 177.584 -0.099 0.000 1.181 201 A CA 1.794 53.665 52.037 -0.277 0.000 0.623 201 A CB -0.557 18.087 19.000 -0.593 0.000 0.818 201 A HN 0.281 nan 8.150 nan 0.000 0.443 202 S N -0.537 115.134 115.700 -0.047 0.000 2.356 202 S HA -0.163 4.312 4.470 0.008 0.000 0.223 202 S C 2.083 176.686 174.600 0.004 0.000 1.032 202 S CA 1.497 59.725 58.200 0.046 0.000 1.005 202 S CB -0.319 62.944 63.200 0.105 0.000 0.867 202 S HN 0.597 nan 8.310 nan 0.000 0.449 203 R N 1.462 121.946 120.500 -0.026 0.000 2.091 203 R HA 0.018 4.363 4.340 0.008 0.000 0.238 203 R C 1.434 177.717 176.300 -0.028 0.000 1.136 203 R CA 1.433 57.514 56.100 -0.032 0.000 0.959 203 R CB -0.211 30.065 30.300 -0.040 0.000 0.856 203 R HN 0.316 nan 8.270 nan 0.000 0.437 204 N N -0.057 118.623 118.700 -0.034 0.000 2.398 204 N HA 0.061 4.806 4.740 0.008 0.000 0.188 204 N C -0.303 175.200 175.510 -0.012 0.000 1.122 204 N CA 0.309 53.343 53.050 -0.026 0.000 0.866 204 N CB 0.518 38.984 38.487 -0.036 0.000 0.970 204 N HN 0.132 nan 8.380 nan 0.000 0.462 205 A N 1.118 123.935 122.820 -0.005 0.000 2.371 205 A HA 0.210 4.535 4.320 0.008 0.000 0.257 205 A C 0.476 178.062 177.584 0.003 0.000 1.089 205 A CA -0.379 51.663 52.037 0.007 0.000 0.794 205 A CB 0.329 19.342 19.000 0.023 0.000 1.029 205 A HN 0.193 nan 8.150 nan 0.000 0.488 206 D N -0.046 120.357 120.400 0.005 0.000 2.379 206 D HA 0.315 4.960 4.640 0.008 0.000 0.208 206 D C -0.240 176.056 176.300 -0.005 0.000 1.065 206 D CA 0.042 54.044 54.000 0.003 0.000 0.848 206 D CB 0.234 41.040 40.800 0.011 0.000 0.949 206 D HN 0.242 nan 8.370 nan 0.000 0.509 207 L N -0.082 121.132 121.223 -0.015 0.000 2.562 207 L HA 0.531 4.876 4.340 0.008 0.000 0.266 207 L C -1.662 175.170 176.870 -0.063 0.000 0.949 207 L CA -0.409 54.404 54.840 -0.045 0.000 0.879 207 L CB 2.424 44.447 42.059 -0.061 0.000 1.278 207 L HN -0.193 nan 8.230 nan 0.000 0.404 208 S N 5.360 121.028 115.700 -0.054 0.000 2.478 208 S HA 0.763 5.238 4.470 0.008 0.000 0.312 208 S C -0.694 173.852 174.600 -0.091 0.000 1.094 208 S CA -0.341 57.858 58.200 -0.002 0.000 1.081 208 S CB 0.979 64.237 63.200 0.098 0.000 1.007 208 S HN 0.479 nan 8.310 nan 0.000 0.475 209 I N 3.298 123.753 120.570 -0.192 0.000 2.418 209 I HA 0.325 4.500 4.170 0.008 0.000 0.287 209 I C 0.327 176.424 176.117 -0.033 0.000 1.008 209 I CA -0.529 60.613 61.300 -0.264 0.000 1.104 209 I CB 2.052 39.636 38.000 -0.694 0.000 1.264 209 I HN 0.545 nan 8.210 nan 0.000 0.438 210 T N 5.547 120.110 114.554 0.017 0.000 2.829 210 T HA 0.756 5.111 4.350 0.008 0.000 0.282 210 T C -0.619 174.123 174.700 0.070 0.000 0.990 210 T CA -0.644 61.506 62.100 0.082 0.000 1.028 210 T CB 1.041 69.927 68.868 0.030 0.000 0.951 210 T HN 0.381 nan 8.240 nan 0.000 0.460 211 L N 2.947 124.230 121.223 0.100 0.000 2.376 211 L HA 0.625 4.970 4.340 0.008 0.000 0.275 211 L C 1.088 177.978 176.870 0.033 0.000 0.987 211 L CA -0.983 53.894 54.840 0.062 0.000 0.828 211 L CB 1.679 43.787 42.059 0.083 0.000 1.249 211 L HN 1.112 nan 8.230 nan 0.000 0.409 212 G N 1.468 110.273 108.800 0.008 0.000 2.356 212 G HA2 -0.260 3.705 3.960 0.008 0.000 0.296 212 G HA3 -0.260 3.705 3.960 0.008 0.000 0.296 212 G C 0.097 175.016 174.900 0.031 0.000 1.022 212 G CA 0.893 45.996 45.100 0.004 0.000 0.961 212 G HN 0.669 nan 8.290 nan 0.000 0.510 213 T N -1.441 113.136 114.554 0.039 0.000 2.881 213 T HA 0.616 4.971 4.350 0.008 0.000 0.290 213 T C 1.448 176.177 174.700 0.048 0.000 1.000 213 T CA 0.627 62.764 62.100 0.062 0.000 0.978 213 T CB 1.217 70.131 68.868 0.077 0.000 0.997 213 T HN 0.964 nan 8.240 nan 0.000 0.443 214 S N 4.252 119.988 115.700 0.060 0.000 2.561 214 S HA 0.086 4.561 4.470 0.008 0.000 0.225 214 S C 1.370 175.981 174.600 0.018 0.000 0.977 214 S CA 0.259 58.482 58.200 0.039 0.000 0.926 214 S CB -0.958 62.278 63.200 0.059 0.000 0.769 214 S HN 0.939 nan 8.310 nan 0.000 0.533 215 L N -0.296 120.953 121.223 0.044 0.000 4.001 215 L HA -0.282 4.063 4.340 0.008 0.000 0.413 215 L C 1.403 178.274 176.870 0.002 0.000 1.185 215 L CA 0.863 55.731 54.840 0.046 0.000 0.963 215 L CB -2.165 39.933 42.059 0.065 0.000 1.976 215 L HN 0.442 nan 8.230 nan 0.000 0.939 216 Q N -0.335 119.486 119.800 0.035 0.000 2.398 216 Q HA 0.151 4.496 4.340 0.008 0.000 0.204 216 Q C 0.768 176.818 176.000 0.083 0.000 0.932 216 Q CA 0.342 56.166 55.803 0.034 0.000 0.916 216 Q CB 0.684 29.459 28.738 0.062 0.000 1.024 216 Q HN 0.433 nan 8.270 nan 0.000 0.504 217 I N 2.767 123.413 120.570 0.127 0.000 2.365 217 I HA 0.153 4.328 4.170 0.008 0.000 0.291 217 I C 0.195 176.401 176.117 0.148 0.000 1.004 217 I CA -0.128 61.262 61.300 0.151 0.000 1.311 217 I CB 1.008 39.120 38.000 0.186 0.000 1.401 217 I HN 0.129 nan 8.210 nan 0.000 0.491 218 R N 7.449 128.025 120.500 0.127 0.000 2.532 218 R HA 0.535 4.880 4.340 0.008 0.000 0.295 218 R C -2.100 174.267 176.300 0.111 0.000 0.968 218 R CA -1.425 54.745 56.100 0.117 0.000 0.916 218 R CB 0.848 31.205 30.300 0.096 0.000 1.124 218 R HN 0.336 nan 8.270 nan 0.000 0.463 219 P HA 0.070 nan 4.420 nan 0.000 0.245 219 P C 0.550 177.914 177.300 0.106 0.000 1.203 219 P CA 0.200 63.355 63.100 0.092 0.000 0.792 219 P CB 0.391 32.133 31.700 0.069 0.000 0.997 220 S N 1.179 116.966 115.700 0.145 0.000 2.378 220 S HA -0.175 4.300 4.470 0.008 0.000 0.229 220 S C 2.216 176.885 174.600 0.114 0.000 1.052 220 S CA 1.951 60.236 58.200 0.141 0.000 1.084 220 S CB -1.434 61.887 63.200 0.200 0.000 0.950 220 S HN 0.430 nan 8.310 nan 0.000 0.440 221 G N 1.540 110.421 108.800 0.135 0.000 2.598 221 G HA2 -0.105 3.860 3.960 0.008 0.000 0.215 221 G HA3 -0.105 3.860 3.960 0.008 0.000 0.215 221 G C 1.163 176.165 174.900 0.170 0.000 1.131 221 G CA 0.332 45.521 45.100 0.148 0.000 0.785 221 G HN 0.431 nan 8.290 nan 0.000 0.539 222 N N 0.187 118.945 118.700 0.098 0.000 2.405 222 N HA 0.096 4.841 4.740 0.008 0.000 0.175 222 N C 2.147 177.594 175.510 -0.106 0.000 1.051 222 N CA -0.017 53.010 53.050 -0.039 0.000 0.899 222 N CB 0.022 38.504 38.487 -0.008 0.000 1.000 222 N HN 0.250 nan 8.380 nan 0.000 0.451 223 L N 1.218 122.413 121.223 -0.047 0.000 2.043 223 L HA -0.149 4.196 4.340 0.008 0.000 0.212 223 L C -0.647 176.137 176.870 -0.143 0.000 1.075 223 L CA 1.634 56.456 54.840 -0.031 0.000 0.752 223 L CB -1.550 40.570 42.059 0.102 0.000 0.891 223 L HN 0.094 nan 8.230 nan 0.000 0.432 224 P HA -0.140 nan 4.420 nan 0.000 0.225 224 P C 1.710 178.872 177.300 -0.229 0.000 1.148 224 P CA 1.152 63.971 63.100 -0.469 0.000 0.779 224 P CB 0.043 31.394 31.700 -0.582 0.000 0.780 225 L N -1.332 119.747 121.223 -0.240 0.000 2.217 225 L HA -0.035 4.310 4.340 0.008 0.000 0.211 225 L C 2.364 179.130 176.870 -0.173 0.000 1.107 225 L CA 0.999 55.689 54.840 -0.251 0.000 0.783 225 L CB -1.077 40.749 42.059 -0.388 0.000 0.919 225 L HN -0.038 nan 8.230 nan 0.000 0.442 226 A N -0.043 122.703 122.820 -0.124 0.000 2.019 226 A HA -0.169 4.156 4.320 0.008 0.000 0.219 226 A C 2.342 179.890 177.584 -0.059 0.000 1.164 226 A CA 2.158 54.148 52.037 -0.079 0.000 0.644 226 A CB -0.662 18.309 19.000 -0.048 0.000 0.805 226 A HN 0.375 nan 8.150 nan 0.000 0.449 227 T N -0.582 113.941 114.554 -0.052 0.000 2.809 227 T HA -0.070 4.285 4.350 0.008 0.000 0.260 227 T C 2.047 176.719 174.700 -0.045 0.000 1.039 227 T CA 1.637 63.718 62.100 -0.032 0.000 1.141 227 T CB -0.132 68.729 68.868 -0.011 0.000 0.869 227 T HN 0.468 nan 8.240 nan 0.000 0.437 228 K N 1.743 122.102 120.400 -0.068 0.000 2.057 228 K HA -0.071 4.254 4.320 0.008 0.000 0.207 228 K C 2.374 178.934 176.600 -0.067 0.000 1.049 228 K CA 1.169 57.417 56.287 -0.066 0.000 0.931 228 K CB -0.153 32.294 32.500 -0.088 0.000 0.714 228 K HN 0.429 nan 8.250 nan 0.000 0.440 229 R N -0.519 119.928 120.500 -0.088 0.000 2.148 229 R HA 0.003 4.348 4.340 0.008 0.000 0.227 229 R C 1.438 177.709 176.300 -0.049 0.000 1.103 229 R CA 0.983 57.037 56.100 -0.076 0.000 0.983 229 R CB -0.202 30.044 30.300 -0.090 0.000 0.874 229 R HN -0.041 nan 8.270 nan 0.000 0.451 230 R N 0.169 120.643 120.500 -0.042 0.000 2.310 230 R HA 0.117 4.462 4.340 0.008 0.000 0.202 230 R C 0.772 177.059 176.300 -0.021 0.000 0.933 230 R CA 0.791 56.874 56.100 -0.029 0.000 1.054 230 R CB 0.847 31.131 30.300 -0.027 0.000 0.985 230 R HN 0.673 nan 8.270 nan 0.000 0.489 231 G N -0.257 108.530 108.800 -0.022 0.000 2.201 231 G HA2 -0.216 3.749 3.960 0.008 0.000 0.212 231 G HA3 -0.216 3.749 3.960 0.008 0.000 0.212 231 G C 0.537 175.431 174.900 -0.010 0.000 0.994 231 G CA -0.191 44.901 45.100 -0.013 0.000 0.644 231 G HN 0.562 nan 8.290 nan 0.000 0.508 232 G N -0.341 108.450 108.800 -0.014 0.000 2.651 232 G HA2 0.552 4.517 3.960 0.008 0.000 0.260 232 G HA3 0.552 4.517 3.960 0.008 0.000 0.260 232 G C 0.123 175.015 174.900 -0.013 0.000 1.216 232 G CA -0.404 44.690 45.100 -0.011 0.000 0.913 232 G HN 0.497 nan 8.290 nan 0.000 0.535 233 R N -1.185 119.307 120.500 -0.013 0.000 2.598 233 R HA 0.540 4.885 4.340 0.008 0.000 0.279 233 R C -1.162 175.121 176.300 -0.029 0.000 0.984 233 R CA -0.777 55.314 56.100 -0.015 0.000 0.999 233 R CB 1.786 32.081 30.300 -0.008 0.000 1.114 233 R HN 0.315 nan 8.270 nan 0.000 0.493 234 L N 2.024 123.231 121.223 -0.027 0.000 2.349 234 L HA 0.447 4.792 4.340 0.008 0.000 0.278 234 L C -1.393 175.452 176.870 -0.041 0.000 0.996 234 L CA -0.567 54.249 54.840 -0.039 0.000 0.825 234 L CB 2.081 44.122 42.059 -0.030 0.000 1.243 234 L HN 0.307 nan 8.230 nan 0.000 0.412 235 V N 6.510 126.385 119.914 -0.065 0.000 2.495 235 V HA 0.526 4.651 4.120 0.008 0.000 0.298 235 V C -0.072 175.981 176.094 -0.069 0.000 1.031 235 V CA -0.416 61.843 62.300 -0.070 0.000 0.871 235 V CB 1.722 33.492 31.823 -0.088 0.000 0.988 235 V HN 0.616 nan 8.190 nan 0.000 0.432 236 I N 4.859 125.386 120.570 -0.072 0.000 2.389 236 I HA 0.473 4.648 4.170 0.008 0.000 0.288 236 I C -0.768 175.281 176.117 -0.114 0.000 0.999 236 I CA -0.742 60.514 61.300 -0.073 0.000 1.129 236 I CB 2.040 40.007 38.000 -0.056 0.000 1.288 236 I HN 0.270 nan 8.210 nan 0.000 0.444 237 V N 5.841 125.706 119.914 -0.082 0.000 2.357 237 V HA 0.529 4.654 4.120 0.008 0.000 0.284 237 V C -0.510 175.534 176.094 -0.085 0.000 1.018 237 V CA -0.452 61.791 62.300 -0.096 0.000 0.841 237 V CB 1.327 33.123 31.823 -0.045 0.000 0.991 237 V HN 0.791 nan 8.190 nan 0.000 0.437 238 N N 2.721 121.348 118.700 -0.123 0.000 2.815 238 N HA 0.417 5.162 4.740 0.008 0.000 0.253 238 N C 0.123 175.571 175.510 -0.104 0.000 1.202 238 N CA -0.689 52.306 53.050 -0.091 0.000 0.925 238 N CB 1.812 40.267 38.487 -0.054 0.000 1.622 238 N HN 0.360 nan 8.380 nan 0.000 0.497 239 L N 0.496 121.619 121.223 -0.166 0.000 2.179 239 L HA 0.160 4.505 4.340 0.008 0.000 0.208 239 L C 0.730 177.456 176.870 -0.240 0.000 1.096 239 L CA 0.964 55.620 54.840 -0.307 0.000 0.779 239 L CB -0.068 41.732 42.059 -0.432 0.000 0.922 239 L HN 0.510 nan 8.230 nan 0.000 0.443 240 Q N -0.451 119.272 119.800 -0.129 0.000 2.180 240 Q HA 0.310 4.655 4.340 0.008 0.000 0.241 240 Q C -2.248 173.737 176.000 -0.026 0.000 0.970 240 Q CA -2.111 53.636 55.803 -0.092 0.000 0.919 240 Q CB 1.050 29.753 28.738 -0.058 0.000 1.222 240 Q HN -0.095 nan 8.270 nan 0.000 0.482 241 P HA -0.004 nan 4.420 nan 0.000 0.272 241 P C -0.736 176.562 177.300 -0.004 0.000 1.223 241 P CA -0.079 63.024 63.100 0.005 0.000 0.784 241 P CB 0.608 32.295 31.700 -0.021 0.000 0.923 242 T N -2.012 112.541 114.554 -0.003 0.000 2.949 242 T HA 0.275 4.630 4.350 0.008 0.000 0.287 242 T C 1.105 175.761 174.700 -0.074 0.000 1.034 242 T CA -0.601 61.481 62.100 -0.028 0.000 1.018 242 T CB 1.276 70.136 68.868 -0.013 0.000 1.135 242 T HN 0.099 nan 8.240 nan 0.000 0.532 243 K N -0.401 119.902 120.400 -0.161 0.000 2.147 243 K HA -0.083 4.242 4.320 0.008 0.000 0.205 243 K C 0.998 177.381 176.600 -0.361 0.000 1.049 243 K CA 1.391 57.492 56.287 -0.310 0.000 0.936 243 K CB -0.984 31.224 32.500 -0.486 0.000 0.722 243 K HN 0.817 nan 8.250 nan 0.000 0.446 244 H N -0.237 118.854 119.070 0.035 0.000 2.467 244 H HA 0.293 4.855 4.556 0.010 0.000 0.275 244 H C 0.434 175.761 175.328 -0.002 0.000 1.131 244 H CA -0.193 55.895 56.048 0.066 0.000 0.989 244 H CB 0.310 30.163 29.762 0.152 0.000 1.696 244 H HN 0.317 nan 8.280 nan 0.000 0.574 245 D N 1.008 121.425 120.400 0.028 0.000 2.149 245 D HA -0.173 4.472 4.640 0.008 0.000 0.198 245 D C 2.457 178.732 176.300 -0.042 0.000 0.990 245 D CA 1.183 55.185 54.000 0.003 0.000 0.839 245 D CB 0.148 40.952 40.800 0.007 0.000 0.948 245 D HN 0.359 nan 8.370 nan 0.000 0.460 246 R N 0.370 120.786 120.500 -0.140 0.000 2.152 246 R HA -0.095 4.250 4.340 0.008 0.000 0.232 246 R C 1.775 177.922 176.300 -0.256 0.000 1.117 246 R CA 1.143 57.107 56.100 -0.228 0.000 0.981 246 R CB -1.704 28.407 30.300 -0.314 0.000 0.870 246 R HN 0.517 nan 8.270 nan 0.000 0.451 247 H N 0.104 119.194 119.070 0.032 0.000 2.553 247 H HA 0.517 5.078 4.556 0.009 0.000 0.265 247 H C 0.910 176.233 175.328 -0.008 0.000 0.964 247 H CA 0.324 56.375 56.048 0.004 0.000 1.156 247 H CB -0.254 29.497 29.762 -0.018 0.000 1.411 247 H HN 0.596 nan 8.280 nan 0.000 0.558 248 A N 1.202 124.064 122.820 0.070 0.000 2.401 248 A HA 0.067 4.392 4.320 0.008 0.000 0.259 248 A C 0.874 178.467 177.584 0.015 0.000 1.103 248 A CA -0.353 51.701 52.037 0.029 0.000 0.789 248 A CB 0.547 19.548 19.000 0.002 0.000 1.035 248 A HN 0.210 nan 8.150 nan 0.000 0.491 249 D N 0.180 120.584 120.400 0.007 0.000 2.249 249 D HA 0.060 4.706 4.640 0.008 0.000 0.205 249 D C -0.257 176.044 176.300 0.001 0.000 0.962 249 D CA 1.124 55.128 54.000 0.007 0.000 0.860 249 D CB 0.266 41.069 40.800 0.005 0.000 0.955 249 D HN 0.333 nan 8.370 nan 0.000 0.505 250 L N 0.507 121.722 121.223 -0.014 0.000 2.505 250 L HA 0.354 4.699 4.340 0.008 0.000 0.266 250 L C -1.496 175.338 176.870 -0.060 0.000 0.954 250 L CA -0.533 54.293 54.840 -0.023 0.000 0.852 250 L CB 2.208 44.257 42.059 -0.017 0.000 1.282 250 L HN -0.394 nan 8.230 nan 0.000 0.403 251 R N 5.483 125.931 120.500 -0.087 0.000 2.360 251 R HA 0.606 4.952 4.340 0.008 0.000 0.318 251 R C -1.319 174.791 176.300 -0.317 0.000 0.950 251 R CA -0.453 55.522 56.100 -0.208 0.000 0.837 251 R CB 0.992 31.194 30.300 -0.163 0.000 1.165 251 R HN 0.670 nan 8.270 nan 0.000 0.458 252 I N 4.148 124.506 120.570 -0.354 0.000 2.355 252 I HA 0.260 4.435 4.170 0.008 0.000 0.288 252 I C -0.230 175.660 176.117 -0.380 0.000 0.999 252 I CA -0.740 60.397 61.300 -0.271 0.000 1.163 252 I CB 1.196 39.126 38.000 -0.118 0.000 1.316 252 I HN 0.451 nan 8.210 nan 0.000 0.454 253 H N 4.936 123.969 119.070 -0.061 0.000 2.746 253 H HA 0.676 5.238 4.556 0.009 0.000 0.269 253 H C 0.361 175.617 175.328 -0.119 0.000 1.248 253 H CA -0.319 55.652 56.048 -0.129 0.000 1.258 253 H CB 0.934 30.609 29.762 -0.144 0.000 1.441 253 H HN 0.809 nan 8.280 nan 0.000 0.508 254 G N 0.819 109.575 108.800 -0.073 0.000 2.559 254 G HA2 0.193 4.158 3.960 0.008 0.000 0.291 254 G HA3 0.193 4.158 3.960 0.008 0.000 0.291 254 G C -1.717 173.102 174.900 -0.134 0.000 1.424 254 G CA -1.010 44.056 45.100 -0.056 0.000 0.786 254 G HN 0.261 nan 8.290 nan 0.000 0.485 255 Y N 0.436 120.776 120.300 0.065 0.000 2.569 255 Y HA 0.192 4.746 4.550 0.008 0.000 0.332 255 Y C 1.822 177.720 175.900 -0.004 0.000 1.120 255 Y CA 0.473 58.591 58.100 0.030 0.000 1.416 255 Y CB 1.551 40.035 38.460 0.040 0.000 1.210 255 Y HN 0.275 nan 8.280 nan 0.000 0.528 256 V N 3.014 122.983 119.914 0.092 0.000 2.392 256 V HA -0.305 3.820 4.120 0.008 0.000 0.249 256 V C 1.355 177.462 176.094 0.022 0.000 1.059 256 V CA 2.463 64.780 62.300 0.029 0.000 1.051 256 V CB -0.120 31.701 31.823 -0.004 0.000 0.658 256 V HN 0.853 nan 8.190 nan 0.000 0.455 257 D N -0.528 119.898 120.400 0.043 0.000 2.144 257 D HA -0.175 4.470 4.640 0.008 0.000 0.199 257 D C 2.148 178.447 176.300 -0.001 0.000 0.984 257 D CA 1.599 55.602 54.000 0.005 0.000 0.834 257 D CB -0.148 40.649 40.800 -0.004 0.000 0.955 257 D HN 0.659 nan 8.370 nan 0.000 0.465 258 E N 0.364 120.589 120.200 0.043 0.000 2.072 258 E HA -0.115 4.240 4.350 0.008 0.000 0.191 258 E C 2.094 178.682 176.600 -0.020 0.000 0.985 258 E CA 0.574 56.988 56.400 0.022 0.000 0.801 258 E CB 0.248 30.001 29.700 0.087 0.000 0.750 258 E HN 0.009 nan 8.360 nan 0.000 0.452 259 V N 1.313 121.223 119.914 -0.007 0.000 2.295 259 V HA -0.288 3.837 4.120 0.008 0.000 0.246 259 V C 2.515 178.553 176.094 -0.093 0.000 1.049 259 V CA 1.538 63.810 62.300 -0.047 0.000 1.024 259 V CB -0.396 31.413 31.823 -0.023 0.000 0.648 259 V HN 0.387 nan 8.190 nan 0.000 0.447 260 M N 0.655 120.212 119.600 -0.072 0.000 2.175 260 M HA -0.113 4.372 4.480 0.008 0.000 0.264 260 M C 2.479 178.702 176.300 -0.128 0.000 1.063 260 M CA 2.330 57.575 55.300 -0.092 0.000 1.119 260 M CB -1.806 30.746 32.600 -0.080 0.000 1.377 260 M HN 0.702 nan 8.290 nan 0.000 0.415 261 T N -1.520 112.964 114.554 -0.116 0.000 2.821 261 T HA -0.081 4.275 4.350 0.008 0.000 0.267 261 T C 2.008 176.584 174.700 -0.206 0.000 1.046 261 T CA 0.737 62.761 62.100 -0.126 0.000 1.139 261 T CB -0.217 68.598 68.868 -0.088 0.000 0.871 261 T HN 0.175 nan 8.240 nan 0.000 0.454 262 R N 0.757 121.096 120.500 -0.268 0.000 2.075 262 R HA 0.170 4.515 4.340 0.008 0.000 0.232 262 R C 2.476 178.284 176.300 -0.818 0.000 1.126 262 R CA 0.838 56.637 56.100 -0.501 0.000 0.963 262 R CB -1.319 28.727 30.300 -0.424 0.000 0.858 262 R HN 0.421 nan 8.270 nan 0.000 0.435 263 L N 0.812 121.724 121.223 -0.518 0.000 2.012 263 L HA -0.141 4.204 4.340 0.008 0.000 0.210 263 L C 2.128 178.790 176.870 -0.347 0.000 1.073 263 L CA 1.785 56.367 54.840 -0.431 0.000 0.748 263 L CB -0.446 41.475 42.059 -0.228 0.000 0.891 263 L HN 0.026 nan 8.230 nan 0.000 0.431 264 M N -0.075 119.377 119.600 -0.246 0.000 2.159 264 M HA -0.148 4.337 4.480 0.008 0.000 0.263 264 M C 2.502 178.726 176.300 -0.127 0.000 1.063 264 M CA 2.101 57.309 55.300 -0.154 0.000 1.110 264 M CB -1.849 30.686 32.600 -0.108 0.000 1.374 264 M HN 0.553 nan 8.290 nan 0.000 0.411 265 E N -0.213 119.877 120.200 -0.184 0.000 2.077 265 E HA -0.208 4.147 4.350 0.008 0.000 0.193 265 E C 1.775 178.374 176.600 -0.003 0.000 0.989 265 E CA 1.769 58.110 56.400 -0.099 0.000 0.800 265 E CB -1.239 28.380 29.700 -0.134 0.000 0.746 265 E HN 0.599 nan 8.360 nan 0.000 0.452 266 H N 0.069 118.998 119.070 -0.236 0.000 2.353 266 H HA 0.070 4.631 4.556 0.008 0.000 0.300 266 H C 2.188 177.541 175.328 0.041 0.000 1.090 266 H CA 1.342 57.212 56.048 -0.295 0.000 1.327 266 H CB -0.330 28.949 29.762 -0.805 0.000 1.383 266 H HN 0.354 nan 8.280 nan 0.000 0.508 267 L N -0.659 120.583 121.223 0.031 0.000 2.552 267 L HA 0.104 4.449 4.340 0.008 0.000 0.227 267 L C 1.355 178.371 176.870 0.244 0.000 1.146 267 L CA 0.552 55.470 54.840 0.130 0.000 0.858 267 L CB -0.141 41.856 42.059 -0.104 0.000 0.969 267 L HN 0.410 nan 8.230 nan 0.000 0.451 268 G N 0.992 109.897 108.800 0.176 0.000 2.198 268 G HA2 -0.275 3.690 3.960 0.008 0.000 0.257 268 G HA3 -0.275 3.690 3.960 0.008 0.000 0.257 268 G C -0.068 174.886 174.900 0.091 0.000 1.042 268 G CA -0.032 45.154 45.100 0.143 0.000 0.791 268 G HN 0.255 nan 8.290 nan 0.000 0.502 269 L N -0.016 121.238 121.223 0.053 0.000 2.329 269 L HA 0.562 4.907 4.340 0.008 0.000 0.279 269 L C 0.356 177.231 176.870 0.008 0.000 1.014 269 L CA -1.089 53.769 54.840 0.030 0.000 0.814 269 L CB 1.464 43.532 42.059 0.016 0.000 1.257 269 L HN 0.019 nan 8.230 nan 0.000 0.424 270 E N 2.700 122.908 120.200 0.012 0.000 2.301 270 E HA 0.357 4.712 4.350 0.008 0.000 0.275 270 E C -0.525 176.075 176.600 0.000 0.000 1.030 270 E CA -0.511 55.893 56.400 0.006 0.000 0.852 270 E CB 2.289 31.997 29.700 0.014 0.000 1.060 270 E HN 0.417 nan 8.360 nan 0.000 0.401 271 I N 5.344 125.912 120.570 -0.004 0.000 2.379 271 I HA 0.075 4.250 4.170 0.008 0.000 0.290 271 I C -1.652 174.475 176.117 0.017 0.000 1.063 271 I CA -1.556 59.743 61.300 -0.002 0.000 1.351 271 I CB 0.497 38.488 38.000 -0.013 0.000 1.410 271 I HN 0.137 nan 8.210 nan 0.000 0.505 272 P HA 0.171 nan 4.420 nan 0.000 0.272 272 P C -0.588 176.753 177.300 0.068 0.000 1.230 272 P CA -0.478 62.647 63.100 0.042 0.000 0.788 272 P CB 0.795 32.521 31.700 0.044 0.000 0.949 273 A N 1.790 124.651 122.820 0.069 0.000 2.407 273 A HA 0.222 4.547 4.320 0.008 0.000 0.248 273 A C -0.806 176.874 177.584 0.161 0.000 1.082 273 A CA -0.384 51.710 52.037 0.094 0.000 0.785 273 A CB -0.196 18.835 19.000 0.051 0.000 1.020 273 A HN 0.694 nan 8.150 nan 0.000 0.489 274 W N 1.530 122.819 121.300 -0.018 0.000 2.294 274 W HA 0.506 5.171 4.660 0.010 0.000 0.314 274 W C 0.228 176.732 176.519 -0.026 0.000 1.044 274 W CA 0.028 57.359 57.345 -0.024 0.000 1.284 274 W CB 0.708 30.149 29.460 -0.031 0.000 1.231 274 W HN 0.773 nan 8.180 nan 0.000 0.419 275 D N 4.581 124.755 120.400 -0.378 0.000 2.538 275 D HA 0.470 5.115 4.640 0.008 0.000 0.234 275 D C 0.800 176.668 176.300 -0.721 0.000 1.191 275 D CA 0.535 54.285 54.000 -0.417 0.000 0.828 275 D CB -0.331 40.331 40.800 -0.230 0.000 0.981 275 D HN 1.032 nan 8.370 nan 0.000 0.490 276 G N 0.206 108.081 108.800 -1.540 0.000 2.603 276 G HA2 0.081 4.046 3.960 0.008 0.000 0.686 276 G HA3 0.081 4.046 3.960 0.008 0.000 0.686 276 G C -3.041 171.151 174.900 -1.180 0.000 1.286 276 G CA -0.704 43.455 45.100 -1.570 0.000 0.871 276 G HN 0.269 nan 8.290 nan 0.000 0.568 277 P HA 0.373 nan 4.420 nan 0.000 0.266 277 P C -0.334 176.922 177.300 -0.073 0.000 1.215 277 P CA 0.227 63.330 63.100 0.006 0.000 0.763 277 P CB 0.505 32.228 31.700 0.039 0.000 0.806 278 R N 2.518 123.022 120.500 0.006 0.000 2.574 278 R HA 0.472 4.818 4.340 0.008 0.000 0.288 278 R C -1.288 175.027 176.300 0.024 0.000 1.004 278 R CA -0.982 55.108 56.100 -0.016 0.000 0.895 278 R CB 1.748 32.022 30.300 -0.043 0.000 1.191 278 R HN 0.154 nan 8.270 nan 0.000 0.444 279 V N 4.056 123.973 119.914 0.006 0.000 2.370 279 V HA 0.368 4.493 4.120 0.008 0.000 0.279 279 V C -0.291 175.805 176.094 0.003 0.000 1.029 279 V CA -0.838 61.470 62.300 0.013 0.000 0.870 279 V CB 1.458 33.287 31.823 0.009 0.000 0.984 279 V HN 0.479 nan 8.190 nan 0.000 0.451 280 L N 4.449 125.675 121.223 0.004 0.000 2.298 280 L HA 0.567 4.912 4.340 0.008 0.000 0.284 280 L C 1.099 177.955 176.870 -0.024 0.000 1.013 280 L CA 0.391 55.219 54.840 -0.021 0.000 0.824 280 L CB 1.423 43.456 42.059 -0.043 0.000 1.221 280 L HN 0.542 nan 8.230 nan 0.000 0.418 281 E N 3.818 124.003 120.200 -0.025 0.000 2.046 281 E HA 0.055 4.410 4.350 0.008 0.000 0.190 281 E C 0.058 176.640 176.600 -0.031 0.000 0.982 281 E CA 1.048 57.435 56.400 -0.021 0.000 0.800 281 E CB 0.162 29.850 29.700 -0.020 0.000 0.756 281 E HN 0.571 nan 8.360 nan 0.000 0.449 282 R N -0.349 120.125 120.500 -0.042 0.000 2.740 282 R HA 0.608 4.953 4.340 0.008 0.000 0.282 282 R C -0.549 175.706 176.300 -0.076 0.000 0.969 282 R CA -0.566 55.505 56.100 -0.047 0.000 0.918 282 R CB 2.082 32.365 30.300 -0.029 0.000 1.175 282 R HN -0.013 nan 8.270 nan 0.000 0.464 283 A N 3.048 125.815 122.820 -0.089 0.000 2.386 283 A HA 0.402 4.727 4.320 0.008 0.000 0.248 283 A C -0.159 177.381 177.584 -0.073 0.000 1.082 283 A CA -0.219 51.749 52.037 -0.115 0.000 0.789 283 A CB 0.361 19.288 19.000 -0.121 0.000 1.025 283 A HN 0.566 nan 8.150 nan 0.000 0.490 284 L N 1.215 122.393 121.223 -0.074 0.000 2.332 284 L HA 0.431 4.776 4.340 0.008 0.000 0.269 284 L C -1.921 174.927 176.870 -0.037 0.000 1.016 284 L CA -2.079 52.732 54.840 -0.048 0.000 0.809 284 L CB 1.137 43.169 42.059 -0.046 0.000 1.280 284 L HN 0.492 nan 8.230 nan 0.000 0.447 285 P HA 0.107 nan 4.420 nan 0.000 0.268 285 P C -2.494 174.799 177.300 -0.012 0.000 1.208 285 P CA -0.763 62.330 63.100 -0.012 0.000 0.777 285 P CB -0.422 31.275 31.700 -0.006 0.000 0.875 286 P HA 0.040 nan 4.420 nan 0.000 0.266 286 P C -0.249 177.054 177.300 0.004 0.000 1.195 286 P CA 0.325 63.426 63.100 0.002 0.000 0.768 286 P CB 0.567 32.277 31.700 0.017 0.000 0.838 287 L N 4.047 125.272 121.223 0.003 0.000 2.466 287 L HA 0.286 4.631 4.340 0.008 0.000 0.257 287 L C -1.714 175.167 176.870 0.019 0.000 1.189 287 L CA -2.000 52.844 54.840 0.007 0.000 0.813 287 L CB -0.338 41.723 42.059 0.003 0.000 1.118 287 L HN 0.255 nan 8.230 nan 0.000 0.471 288 P HA 0.143 nan 4.420 nan 0.000 0.269 288 P C -1.393 175.931 177.300 0.041 0.000 1.209 288 P CA -0.146 62.972 63.100 0.029 0.000 0.776 288 P CB 0.469 32.184 31.700 0.025 0.000 0.876 289 R N 1.189 121.721 120.500 0.054 0.000 2.771 289 R HA 0.746 5.091 4.340 0.008 0.000 0.274 289 R C -2.828 173.523 176.300 0.086 0.000 0.987 289 R CA -2.137 54.009 56.100 0.076 0.000 0.908 289 R CB -0.390 29.967 30.300 0.094 0.000 1.213 289 R HN 0.144 nan 8.270 nan 0.000 0.468 290 P HA 0.154 nan 4.420 nan 0.000 0.267 290 P C -2.287 175.070 177.300 0.094 0.000 1.200 290 P CA -0.752 62.410 63.100 0.103 0.000 0.772 290 P CB -0.024 31.757 31.700 0.135 0.000 0.855 291 P HA 0.043 nan 4.420 nan 0.000 0.270 291 P C -0.551 176.697 177.300 -0.087 0.000 1.223 291 P CA -0.014 63.082 63.100 -0.007 0.000 0.785 291 P CB 0.278 31.964 31.700 -0.022 0.000 0.923 292 T N 2.966 117.413 114.554 -0.177 0.000 2.869 292 T HA 0.338 4.693 4.350 0.008 0.000 0.295 292 T C -1.851 172.557 174.700 -0.487 0.000 0.987 292 T CA -0.627 61.189 62.100 -0.474 0.000 1.109 292 T CB -0.336 68.331 68.868 -0.336 0.000 0.932 292 T HN 0.375 nan 8.240 nan 0.000 0.518 293 P HA 0.256 nan 4.420 nan 0.000 0.273 293 P C 0.878 177.988 177.300 -0.316 0.000 1.250 293 P CA -0.641 62.185 63.100 -0.457 0.000 0.793 293 P CB 0.760 32.148 31.700 -0.519 0.000 1.011 294 K N 0.154 120.438 120.400 -0.194 0.000 2.057 294 K HA 0.004 4.329 4.320 0.008 0.000 0.206 294 K C 0.604 177.145 176.600 -0.099 0.000 1.050 294 K CA 0.505 56.717 56.287 -0.125 0.000 0.935 294 K CB -0.541 31.904 32.500 -0.091 0.000 0.715 294 K HN 0.306 nan 8.250 nan 0.000 0.439 295 L N 0.000 121.163 121.223 -0.100 0.000 2.949 295 L HA 0.000 4.345 4.340 0.008 0.000 0.249 295 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 295 L CB 0.000 42.069 42.059 0.016 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502