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 2p4z_1_A DATA FIRST_RESID 10 DATA SEQUENCE HGSVEVQVLI ENVVFARNFV AEHGLSLLLK KGNKEIVVDT GQSENFIKNC DATA SEQUENCE GLMGIDVGRI KKVVLTHGHY DHIGGLKGLL ERNPEVKIYT HKEILNKKYA DATA SEQUENCE MRKGGQFEEI GFDLSFYEKY KNNFVLIDKD AEIEEGFYVI TNTDITYDNE DATA SEQUENCE FTTKNFFVEK EGKRIPDKFL DEVFVVVKEE DGINVVTGcS HAGILNILET DATA SEQUENCE ARNRFGVSYI KSLIGGFHLR GMEEEKVKDI ARKIEEYGVK KVLTGHcTGI DATA SEQUENCE DEYGFLKSVL KDKISYLTTS SSIVV 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.337 175.328 0.014 0.000 0.993 10 H CA 0.000 56.057 56.048 0.015 0.000 1.023 10 H CB 0.000 29.770 29.762 0.014 0.000 1.292 11 G N 1.458 110.306 108.800 0.080 0.000 2.313 11 G HA2 0.161 4.122 3.960 0.001 0.000 0.250 11 G HA3 0.161 4.122 3.960 0.001 0.000 0.250 11 G C 0.587 175.516 174.900 0.048 0.000 1.281 11 G CA 0.463 45.599 45.100 0.059 0.000 0.917 11 G HN 0.172 nan 8.290 nan 0.000 0.501 12 S N 0.650 116.377 115.700 0.045 0.000 2.587 12 S HA 0.094 4.564 4.470 0.001 0.000 0.260 12 S C 0.875 175.487 174.600 0.019 0.000 1.353 12 S CA -0.407 57.812 58.200 0.031 0.000 0.995 12 S CB 0.926 64.144 63.200 0.029 0.000 0.912 12 S HN 0.926 nan 8.310 nan 0.000 0.568 13 V N 2.322 122.237 119.914 0.002 0.000 2.740 13 V HA 0.333 4.453 4.120 0.001 0.000 0.303 13 V C 0.001 176.107 176.094 0.019 0.000 1.054 13 V CA 0.354 62.655 62.300 0.001 0.000 1.106 13 V CB 0.492 32.290 31.823 -0.041 0.000 0.957 13 V HN 0.950 nan 8.190 nan 0.000 0.486 14 E N 5.000 125.222 120.200 0.036 0.000 2.256 14 E HA 0.635 4.986 4.350 0.001 0.000 0.267 14 E C -1.470 175.154 176.600 0.041 0.000 0.892 14 E CA -0.915 55.505 56.400 0.033 0.000 0.775 14 E CB 2.194 31.913 29.700 0.032 0.000 1.207 14 E HN 0.622 nan 8.360 nan 0.000 0.420 15 V N 2.575 122.506 119.914 0.027 0.000 2.417 15 V HA 0.342 4.462 4.120 0.001 0.000 0.291 15 V C -1.249 174.854 176.094 0.015 0.000 1.024 15 V CA -0.302 62.013 62.300 0.024 0.000 0.861 15 V CB 1.390 33.220 31.823 0.012 0.000 0.985 15 V HN 0.803 nan 8.190 nan 0.000 0.436 16 Q N 4.947 124.760 119.800 0.021 0.000 2.322 16 Q HA 0.548 4.888 4.340 0.001 0.000 0.265 16 Q C -0.985 175.020 176.000 0.008 0.000 0.985 16 Q CA -0.792 55.019 55.803 0.014 0.000 0.849 16 Q CB 2.523 31.279 28.738 0.030 0.000 1.274 16 Q HN 0.700 nan 8.270 nan 0.000 0.449 17 V N 4.591 124.497 119.914 -0.013 0.000 2.372 17 V HA 0.001 4.122 4.120 0.001 0.000 0.261 17 V C 0.723 176.822 176.094 0.009 0.000 1.055 17 V CA -0.044 62.243 62.300 -0.022 0.000 0.930 17 V CB 0.397 32.193 31.823 -0.046 0.000 1.031 17 V HN 0.741 nan 8.190 nan 0.000 0.479 18 L N 5.030 126.282 121.223 0.049 0.000 2.131 18 L HA 0.368 4.708 4.340 0.001 0.000 0.206 18 L C 0.506 177.467 176.870 0.152 0.000 1.087 18 L CA 1.385 56.313 54.840 0.147 0.000 0.767 18 L CB -0.404 41.801 42.059 0.244 0.000 0.917 18 L HN 0.569 nan 8.230 nan 0.000 0.441 19 I N -1.855 118.747 120.570 0.054 0.000 2.828 19 I HA 0.337 4.508 4.170 0.001 0.000 0.295 19 I C -1.084 174.992 176.117 -0.069 0.000 1.459 19 I CA -0.345 60.971 61.300 0.027 0.000 1.015 19 I CB 2.235 40.278 38.000 0.071 0.000 1.345 19 I HN -0.050 nan 8.210 nan 0.000 0.449 20 E N 3.350 123.520 120.200 -0.049 0.000 2.442 20 E HA 0.287 4.638 4.350 0.001 0.000 0.278 20 E C -0.947 175.656 176.600 0.006 0.000 1.082 20 E CA -0.378 55.980 56.400 -0.070 0.000 0.861 20 E CB 1.592 31.260 29.700 -0.053 0.000 1.462 20 E HN 0.689 nan 8.360 nan 0.000 0.458 21 N N -0.786 117.954 118.700 0.066 0.000 2.512 21 N HA 0.049 4.789 4.740 0.001 0.000 0.183 21 N C -0.056 175.497 175.510 0.071 0.000 1.073 21 N CA 0.573 53.690 53.050 0.112 0.000 0.911 21 N CB 0.268 38.870 38.487 0.192 0.000 0.964 21 N HN 0.045 nan 8.380 nan 0.000 0.447 22 V N 0.076 120.036 119.914 0.077 0.000 2.656 22 V HA 0.548 4.668 4.120 0.001 0.000 0.307 22 V C -0.623 175.445 176.094 -0.044 0.000 1.051 22 V CA -0.962 61.329 62.300 -0.015 0.000 0.893 22 V CB 2.296 34.129 31.823 0.017 0.000 0.999 22 V HN -0.255 nan 8.190 nan 0.000 0.426 23 V N 4.163 123.959 119.914 -0.197 0.000 2.888 23 V HA 0.613 4.733 4.120 0.001 0.000 0.309 23 V C -0.992 174.887 176.094 -0.359 0.000 1.114 23 V CA -0.085 62.132 62.300 -0.138 0.000 0.940 23 V CB 2.321 34.130 31.823 -0.023 0.000 1.021 23 V HN 0.766 nan 8.190 nan 0.000 0.426 24 F N 3.517 123.450 119.950 -0.028 0.000 2.778 24 F HA 0.583 5.110 4.527 0.001 0.000 0.314 24 F C 1.238 177.044 175.800 0.009 0.000 1.073 24 F CA 0.451 58.439 58.000 -0.020 0.000 1.218 24 F CB 0.449 39.422 39.000 -0.045 0.000 1.037 24 F HN 0.593 nan 8.300 nan 0.000 0.594 25 A N 1.583 124.502 122.820 0.165 0.000 2.401 25 A HA 0.358 4.679 4.320 0.001 0.000 0.259 25 A C 0.499 178.256 177.584 0.289 0.000 1.103 25 A CA -0.401 51.738 52.037 0.170 0.000 0.789 25 A CB 0.137 19.134 19.000 -0.004 0.000 1.035 25 A HN 0.303 nan 8.150 nan 0.000 0.491 26 R N 1.883 122.522 120.500 0.231 0.000 2.638 26 R HA -0.035 4.306 4.340 0.001 0.000 0.268 26 R C 0.531 176.941 176.300 0.184 0.000 1.006 26 R CA 1.470 57.672 56.100 0.171 0.000 1.088 26 R CB -0.278 30.088 30.300 0.110 0.000 0.950 26 R HN 1.039 nan 8.270 nan 0.000 0.419 27 N N -0.031 118.707 118.700 0.063 0.000 2.951 27 N HA -0.272 4.468 4.740 0.001 0.000 0.213 27 N C -0.717 174.696 175.510 -0.160 0.000 0.877 27 N CA 1.203 54.207 53.050 -0.077 0.000 1.042 27 N CB -0.964 37.416 38.487 -0.180 0.000 1.005 27 N HN 0.283 nan 8.380 nan 0.000 0.604 28 F N 0.734 120.686 119.950 0.004 0.000 2.380 28 F HA 0.544 5.071 4.527 0.000 0.000 0.325 28 F C 0.779 176.576 175.800 -0.005 0.000 1.136 28 F CA -0.365 57.637 58.000 0.004 0.000 1.171 28 F CB 0.929 39.938 39.000 0.016 0.000 1.230 28 F HN -0.242 nan 8.300 nan 0.000 0.554 29 V N 1.448 121.477 119.914 0.191 0.000 2.823 29 V HA 0.872 4.992 4.120 0.001 0.000 0.312 29 V C -0.805 175.349 176.094 0.100 0.000 1.072 29 V CA -0.616 61.744 62.300 0.099 0.000 0.937 29 V CB 1.800 33.653 31.823 0.049 0.000 1.013 29 V HN 0.920 nan 8.190 nan 0.000 0.430 30 A N 4.630 127.483 122.820 0.055 0.000 2.354 30 A HA 1.012 5.332 4.320 0.001 0.000 0.321 30 A C -0.701 176.911 177.584 0.046 0.000 1.125 30 A CA -0.434 51.629 52.037 0.043 0.000 0.799 30 A CB 1.646 20.654 19.000 0.013 0.000 1.293 30 A HN 1.014 nan 8.150 nan 0.000 0.452 31 E N 0.297 120.526 120.200 0.050 0.000 2.423 31 E HA 0.218 4.568 4.350 0.001 0.000 0.280 31 E C -1.246 175.414 176.600 0.100 0.000 1.030 31 E CA -0.809 55.638 56.400 0.077 0.000 0.812 31 E CB 0.637 30.379 29.700 0.070 0.000 1.313 31 E HN 0.755 nan 8.360 nan 0.000 0.456 32 H N 0.407 119.514 119.070 0.062 0.000 3.138 32 H HA 0.366 4.922 4.556 -0.000 0.000 0.275 32 H C -0.188 175.135 175.328 -0.008 0.000 0.997 32 H CA 1.755 57.860 56.048 0.095 0.000 1.460 32 H CB 0.020 29.869 29.762 0.145 0.000 1.524 32 H HN 0.770 nan 8.280 nan 0.000 0.532 33 G N 3.811 112.324 108.800 -0.478 0.000 2.359 33 G HA2 0.191 4.151 3.960 0.001 0.000 0.293 33 G HA3 0.191 4.151 3.960 0.001 0.000 0.293 33 G C -2.248 172.052 174.900 -1.000 0.000 1.300 33 G CA -0.787 43.799 45.100 -0.858 0.000 0.888 33 G HN 0.603 nan 8.290 nan 0.000 0.541 34 L N 0.333 120.998 121.223 -0.929 0.000 2.526 34 L HA 0.771 5.112 4.340 0.001 0.000 0.263 34 L C -0.963 175.662 176.870 -0.408 0.000 0.943 34 L CA -0.736 53.735 54.840 -0.614 0.000 0.859 34 L CB 2.082 43.789 42.059 -0.586 0.000 1.313 34 L HN 0.937 nan 8.230 nan 0.000 0.406 35 S N 4.938 120.471 115.700 -0.278 0.000 2.668 35 S HA 0.695 5.165 4.470 0.001 0.000 0.277 35 S C -1.372 173.153 174.600 -0.125 0.000 1.170 35 S CA -0.460 57.585 58.200 -0.257 0.000 0.994 35 S CB 1.102 64.039 63.200 -0.437 0.000 1.051 35 S HN 0.495 nan 8.310 nan 0.000 0.484 36 L N 4.039 125.211 121.223 -0.085 0.000 2.346 36 L HA 0.682 5.022 4.340 0.001 0.000 0.274 36 L C -0.801 176.072 176.870 0.005 0.000 1.007 36 L CA -1.046 53.778 54.840 -0.027 0.000 0.818 36 L CB 1.817 43.867 42.059 -0.015 0.000 1.284 36 L HN 0.536 nan 8.230 nan 0.000 0.424 37 L N 4.040 125.281 121.223 0.030 0.000 2.272 37 L HA 0.517 4.858 4.340 0.001 0.000 0.289 37 L C -0.939 175.970 176.870 0.065 0.000 1.032 37 L CA 0.025 54.893 54.840 0.047 0.000 0.810 37 L CB 1.018 43.111 42.059 0.056 0.000 1.205 37 L HN 0.423 nan 8.230 nan 0.000 0.422 38 L N 5.953 127.236 121.223 0.100 0.000 2.280 38 L HA 0.522 4.862 4.340 0.001 0.000 0.287 38 L C -0.282 176.723 176.870 0.224 0.000 1.023 38 L CA -0.623 54.321 54.840 0.173 0.000 0.819 38 L CB 1.050 43.274 42.059 0.275 0.000 1.212 38 L HN 0.568 nan 8.230 nan 0.000 0.420 39 K N 3.660 124.165 120.400 0.175 0.000 2.182 39 K HA 0.530 4.850 4.320 0.001 0.000 0.262 39 K C -0.768 175.949 176.600 0.195 0.000 0.957 39 K CA -0.846 55.547 56.287 0.177 0.000 0.842 39 K CB 2.587 35.145 32.500 0.097 0.000 1.099 39 K HN 0.347 nan 8.250 nan 0.000 0.438 40 K N 1.847 122.401 120.400 0.258 0.000 2.613 40 K HA 0.262 4.582 4.320 0.001 0.000 0.248 40 K C 0.129 176.807 176.600 0.129 0.000 0.959 40 K CA -0.085 56.290 56.287 0.148 0.000 0.855 40 K CB 1.181 33.726 32.500 0.075 0.000 1.143 40 K HN 0.799 nan 8.250 nan 0.000 0.437 41 G N 3.883 112.725 108.800 0.071 0.000 2.634 41 G HA2 -0.433 3.527 3.960 0.001 0.000 0.309 41 G HA3 -0.433 3.527 3.960 0.001 0.000 0.309 41 G C 0.278 175.211 174.900 0.055 0.000 1.265 41 G CA 0.754 45.884 45.100 0.050 0.000 0.998 41 G HN 0.853 nan 8.290 nan 0.000 0.551 42 N N 1.004 119.730 118.700 0.044 0.000 2.370 42 N HA 0.218 4.958 4.740 0.001 0.000 0.198 42 N C 0.400 175.925 175.510 0.025 0.000 1.156 42 N CA 0.838 53.906 53.050 0.030 0.000 0.839 42 N CB 0.306 38.803 38.487 0.017 0.000 0.989 42 N HN 0.701 nan 8.380 nan 0.000 0.468 43 K N 0.189 120.621 120.400 0.054 0.000 2.203 43 K HA 0.374 4.694 4.320 0.001 0.000 0.251 43 K C -0.494 176.098 176.600 -0.014 0.000 0.944 43 K CA -0.713 55.578 56.287 0.008 0.000 0.829 43 K CB 1.586 34.128 32.500 0.070 0.000 1.125 43 K HN 0.395 nan 8.250 nan 0.000 0.430 44 E N 2.426 122.518 120.200 -0.181 0.000 2.412 44 E HA 0.552 4.903 4.350 0.001 0.000 0.279 44 E C -1.115 175.266 176.600 -0.365 0.000 0.984 44 E CA -1.013 55.269 56.400 -0.196 0.000 0.788 44 E CB 1.550 31.220 29.700 -0.050 0.000 1.277 44 E HN 0.528 nan 8.360 nan 0.000 0.455 45 I N -1.586 118.794 120.570 -0.316 0.000 2.969 45 I HA 0.699 4.869 4.170 0.001 0.000 0.307 45 I C -1.302 174.776 176.117 -0.064 0.000 1.149 45 I CA -1.379 59.784 61.300 -0.228 0.000 1.008 45 I CB 2.234 40.037 38.000 -0.329 0.000 1.232 45 I HN 0.358 nan 8.210 nan 0.000 0.435 46 V N 4.407 124.300 119.914 -0.035 0.000 2.427 46 V HA 0.404 4.525 4.120 0.001 0.000 0.286 46 V C -0.031 176.055 176.094 -0.013 0.000 1.034 46 V CA -0.619 61.675 62.300 -0.010 0.000 0.893 46 V CB 1.590 33.413 31.823 0.001 0.000 0.982 46 V HN 0.534 nan 8.190 nan 0.000 0.452 47 V N 4.840 124.747 119.914 -0.011 0.000 2.328 47 V HA 0.485 4.605 4.120 0.001 0.000 0.278 47 V C -0.407 175.660 176.094 -0.045 0.000 1.021 47 V CA -0.349 61.952 62.300 0.002 0.000 0.838 47 V CB 0.682 32.530 31.823 0.041 0.000 0.999 47 V HN 1.077 nan 8.190 nan 0.000 0.447 48 D N 2.956 123.327 120.400 -0.048 0.000 10.822 48 D HA -0.160 4.480 4.640 0.001 0.000 0.356 48 D C 0.558 176.669 176.300 -0.315 0.000 3.123 48 D CA 1.315 55.257 54.000 -0.096 0.000 2.621 48 D CB -0.202 40.607 40.800 0.015 0.000 1.197 48 D HN 0.897 nan 8.370 nan 0.000 0.942 49 T N -1.722 112.596 114.554 -0.394 0.000 3.399 49 T HA 0.548 4.898 4.350 0.001 0.000 0.305 49 T C 0.920 175.265 174.700 -0.591 0.000 0.983 49 T CA 0.973 62.613 62.100 -0.767 0.000 0.967 49 T CB 0.225 68.794 68.868 -0.498 0.000 1.186 49 T HN 1.612 nan 8.240 nan 0.000 0.504 50 G N 2.013 110.546 108.800 -0.445 0.000 2.601 50 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 50 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 50 G C 0.347 175.105 174.900 -0.237 0.000 1.294 50 G CA 0.416 45.312 45.100 -0.341 0.000 0.912 50 G HN 0.599 nan 8.290 nan 0.000 0.574 51 Q N -0.391 119.334 119.800 -0.124 0.000 2.378 51 Q HA 0.395 4.735 4.340 0.001 0.000 0.216 51 Q C 1.394 177.435 176.000 0.068 0.000 0.892 51 Q CA 1.420 57.219 55.803 -0.006 0.000 0.931 51 Q CB 0.067 28.846 28.738 0.068 0.000 1.086 51 Q HN 1.280 nan 8.270 nan 0.000 0.528 52 S N -1.341 114.402 115.700 0.072 0.000 2.843 52 S HA 0.105 4.576 4.470 0.001 0.000 0.301 52 S C 0.162 174.857 174.600 0.158 0.000 1.206 52 S CA -0.404 57.851 58.200 0.092 0.000 0.875 52 S CB 0.489 63.737 63.200 0.079 0.000 1.248 52 S HN 0.328 nan 8.310 nan 0.000 0.555 53 E N 0.322 120.586 120.200 0.108 0.000 2.511 53 E HA 0.066 4.417 4.350 0.001 0.000 0.196 53 E C 0.862 177.468 176.600 0.010 0.000 1.066 53 E CA 0.394 56.837 56.400 0.071 0.000 0.871 53 E CB -0.876 28.825 29.700 0.001 0.000 0.863 53 E HN 0.607 nan 8.360 nan 0.000 0.520 54 N N 0.515 119.262 118.700 0.078 0.000 2.205 54 N HA -0.166 4.575 4.740 0.001 0.000 0.186 54 N C 1.492 177.041 175.510 0.066 0.000 1.015 54 N CA 1.449 54.531 53.050 0.053 0.000 0.862 54 N CB -0.353 38.179 38.487 0.075 0.000 0.986 54 N HN 0.417 nan 8.380 nan 0.000 0.429 55 F N 0.639 120.587 119.950 -0.004 0.000 2.293 55 F HA 0.040 4.568 4.527 0.001 0.000 0.300 55 F C 1.648 177.456 175.800 0.014 0.000 1.086 55 F CA 0.735 58.739 58.000 0.007 0.000 1.375 55 F CB -0.501 38.489 39.000 -0.016 0.000 1.045 55 F HN -0.037 nan 8.300 nan 0.000 0.516 56 I N 0.904 120.920 120.570 -0.924 0.000 2.315 56 I HA -0.218 3.953 4.170 0.001 0.000 0.248 56 I C 2.312 178.243 176.117 -0.310 0.000 1.117 56 I CA 1.314 62.174 61.300 -0.733 0.000 1.404 56 I CB -0.625 36.984 38.000 -0.652 0.000 1.071 56 I HN 0.138 nan 8.210 nan 0.000 0.419 57 K N 0.890 121.163 120.400 -0.210 0.000 2.032 57 K HA -0.173 4.147 4.320 0.001 0.000 0.209 57 K C 1.930 178.449 176.600 -0.134 0.000 1.048 57 K CA 1.606 57.808 56.287 -0.142 0.000 0.927 57 K CB -0.290 32.148 32.500 -0.103 0.000 0.712 57 K HN 0.250 nan 8.250 nan 0.000 0.441 58 N N 0.834 119.503 118.700 -0.051 0.000 2.120 58 N HA -0.135 4.606 4.740 0.001 0.000 0.188 58 N C 1.864 177.443 175.510 0.115 0.000 1.024 58 N CA 1.031 54.129 53.050 0.080 0.000 0.852 58 N CB -0.723 37.946 38.487 0.303 0.000 1.003 58 N HN 0.199 nan 8.380 nan 0.000 0.424 59 C N 0.321 119.642 119.300 0.036 0.000 2.413 59 C HA -0.066 4.394 4.460 0.001 0.000 0.276 59 C C 2.769 177.761 174.990 0.004 0.000 1.236 59 C CA 0.938 59.978 59.018 0.036 0.000 1.735 59 C CB -1.456 26.259 27.740 -0.041 0.000 2.031 59 C HN 0.554 nan 8.230 nan 0.000 0.474 60 G N 0.356 109.118 108.800 -0.063 0.000 2.469 60 G HA2 -0.206 3.755 3.960 0.001 0.000 0.220 60 G HA3 -0.206 3.755 3.960 0.001 0.000 0.220 60 G C 1.474 176.332 174.900 -0.069 0.000 1.136 60 G CA 0.833 45.891 45.100 -0.070 0.000 0.759 60 G HN 0.570 nan 8.290 nan 0.000 0.562 61 L N -0.409 120.737 121.223 -0.129 0.000 2.217 61 L HA 0.141 4.482 4.340 0.001 0.000 0.211 61 L C 2.735 179.636 176.870 0.051 0.000 1.107 61 L CA 0.540 55.272 54.840 -0.180 0.000 0.783 61 L CB -0.207 41.453 42.059 -0.666 0.000 0.919 61 L HN 0.201 nan 8.230 nan 0.000 0.442 62 M N -0.720 118.975 119.600 0.160 0.000 2.561 62 M HA 0.179 4.660 4.480 0.001 0.000 0.238 62 M C 1.358 177.719 176.300 0.101 0.000 1.131 62 M CA 0.749 56.172 55.300 0.206 0.000 1.046 62 M CB 0.232 32.968 32.600 0.226 0.000 1.532 62 M HN 0.357 nan 8.290 nan 0.000 0.497 63 G N 1.746 110.580 108.800 0.057 0.000 2.143 63 G HA2 -0.240 3.720 3.960 0.001 0.000 0.249 63 G HA3 -0.240 3.720 3.960 0.001 0.000 0.249 63 G C 0.022 174.938 174.900 0.026 0.000 0.981 63 G CA -0.324 44.796 45.100 0.032 0.000 0.665 63 G HN 0.474 nan 8.290 nan 0.000 0.528 64 I N 1.486 122.074 120.570 0.031 0.000 2.301 64 I HA 0.267 4.438 4.170 0.001 0.000 0.292 64 I C -0.036 176.081 176.117 0.001 0.000 1.046 64 I CA -0.653 60.663 61.300 0.026 0.000 1.282 64 I CB 1.187 39.216 38.000 0.049 0.000 1.409 64 I HN 0.077 nan 8.210 nan 0.000 0.484 65 D N 6.088 126.486 120.400 -0.003 0.000 2.339 65 D HA 0.077 4.718 4.640 0.001 0.000 0.241 65 D C 0.823 177.115 176.300 -0.013 0.000 1.183 65 D CA -0.081 53.910 54.000 -0.017 0.000 0.859 65 D CB 1.628 42.421 40.800 -0.013 0.000 1.067 65 D HN 0.258 nan 8.370 nan 0.000 0.484 66 V N 4.212 124.106 119.914 -0.032 0.000 2.720 66 V HA -0.089 4.032 4.120 0.001 0.000 0.256 66 V C 2.187 178.276 176.094 -0.007 0.000 1.082 66 V CA 2.130 64.417 62.300 -0.021 0.000 1.101 66 V CB -0.391 31.377 31.823 -0.092 0.000 0.693 66 V HN 0.794 nan 8.190 nan 0.000 0.479 67 G N 0.374 109.164 108.800 -0.016 0.000 2.559 67 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 67 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 67 G C 1.533 176.429 174.900 -0.006 0.000 1.126 67 G CA 0.666 45.760 45.100 -0.011 0.000 0.778 67 G HN 0.650 nan 8.290 nan 0.000 0.543 68 R N -0.103 120.395 120.500 -0.003 0.000 2.240 68 R HA 0.218 4.558 4.340 0.001 0.000 0.203 68 R C 0.549 176.846 176.300 -0.004 0.000 1.011 68 R CA -0.214 55.884 56.100 -0.004 0.000 1.007 68 R CB -0.335 29.964 30.300 -0.002 0.000 0.911 68 R HN 0.250 nan 8.270 nan 0.000 0.468 69 I N 2.462 123.034 120.570 0.003 0.000 2.618 69 I HA -0.023 4.148 4.170 0.001 0.000 0.284 69 I C 0.912 177.023 176.117 -0.009 0.000 1.146 69 I CA 0.294 61.595 61.300 0.002 0.000 1.425 69 I CB 1.159 39.176 38.000 0.028 0.000 1.383 69 I HN 0.172 nan 8.210 nan 0.000 0.562 70 K N 4.481 124.868 120.400 -0.021 0.000 2.287 70 K HA 0.222 4.542 4.320 0.001 0.000 0.199 70 K C -0.043 176.562 176.600 0.007 0.000 1.061 70 K CA 0.553 56.831 56.287 -0.016 0.000 0.976 70 K CB 0.337 32.819 32.500 -0.030 0.000 0.898 70 K HN 0.451 nan 8.250 nan 0.000 0.492 71 K N 1.258 121.659 120.400 0.000 0.000 2.482 71 K HA 0.403 4.723 4.320 0.001 0.000 0.251 71 K C -1.473 175.148 176.600 0.035 0.000 0.936 71 K CA -0.555 55.773 56.287 0.069 0.000 0.791 71 K CB 3.061 35.571 32.500 0.015 0.000 1.213 71 K HN -0.227 nan 8.250 nan 0.000 0.428 72 V N 2.716 122.688 119.914 0.097 0.000 2.604 72 V HA 0.410 4.530 4.120 0.001 0.000 0.305 72 V C -0.545 175.624 176.094 0.126 0.000 1.043 72 V CA -0.966 61.367 62.300 0.056 0.000 0.888 72 V CB 2.016 33.841 31.823 0.004 0.000 0.995 72 V HN 0.461 nan 8.190 nan 0.000 0.429 73 V N 5.698 125.659 119.914 0.078 0.000 2.398 73 V HA 0.467 4.588 4.120 0.001 0.000 0.286 73 V C -0.211 175.933 176.094 0.082 0.000 1.026 73 V CA -0.529 61.834 62.300 0.104 0.000 0.868 73 V CB 1.643 33.512 31.823 0.076 0.000 0.982 73 V HN 0.623 nan 8.190 nan 0.000 0.443 74 L N 4.610 125.894 121.223 0.102 0.000 2.264 74 L HA 0.338 4.679 4.340 0.001 0.000 0.289 74 L C 1.632 178.559 176.870 0.094 0.000 1.044 74 L CA -0.301 54.594 54.840 0.092 0.000 0.807 74 L CB 1.571 43.700 42.059 0.115 0.000 1.192 74 L HN 0.874 nan 8.230 nan 0.000 0.425 75 T N -1.951 112.661 114.554 0.097 0.000 2.904 75 T HA -0.030 4.320 4.350 0.001 0.000 0.267 75 T C 0.559 175.373 174.700 0.189 0.000 1.059 75 T CA 0.843 63.021 62.100 0.131 0.000 1.137 75 T CB -0.165 68.785 68.868 0.135 0.000 0.879 75 T HN 0.770 nan 8.240 nan 0.000 0.467 76 H N -2.671 116.339 119.070 -0.100 0.000 2.904 76 H HA 0.417 4.973 4.556 -0.000 0.000 0.290 76 H C 0.897 176.188 175.328 -0.061 0.000 1.437 76 H CA -0.521 55.461 56.048 -0.110 0.000 1.147 76 H CB 0.914 30.575 29.762 -0.169 0.000 1.824 76 H HN 0.049 nan 8.280 nan 0.000 0.505 77 G N -0.670 108.071 108.800 -0.099 0.000 2.848 77 G HA2 -0.028 3.932 3.960 0.001 0.000 0.208 77 G HA3 -0.028 3.932 3.960 0.001 0.000 0.208 77 G C 0.159 175.103 174.900 0.073 0.000 1.152 77 G CA -0.106 44.992 45.100 -0.004 0.000 0.789 77 G HN 0.648 nan 8.290 nan 0.000 0.531 78 H N -0.659 118.314 119.070 -0.163 0.000 2.815 78 H HA 0.061 4.616 4.556 -0.001 0.000 0.350 78 H C 1.520 176.848 175.328 0.001 0.000 1.080 78 H CA -0.275 55.765 56.048 -0.014 0.000 1.433 78 H CB 0.685 30.464 29.762 0.027 0.000 1.432 78 H HN 0.381 nan 8.280 nan 0.000 0.592 79 Y N 1.627 122.060 120.300 0.223 0.000 2.298 79 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 79 Y C 1.483 177.427 175.900 0.074 0.000 1.164 79 Y CA 1.169 59.338 58.100 0.115 0.000 1.229 79 Y CB -0.248 38.269 38.460 0.095 0.000 0.977 79 Y HN 0.608 nan 8.280 nan 0.000 0.538 80 D N -1.305 118.641 120.400 -0.756 0.000 2.328 80 D HA -0.101 4.540 4.640 0.001 0.000 0.226 80 D C 0.919 176.821 176.300 -0.663 0.000 1.066 80 D CA 0.556 54.139 54.000 -0.694 0.000 0.861 80 D CB -0.709 39.565 40.800 -0.877 0.000 0.912 80 D HN 0.649 nan 8.370 nan 0.000 0.521 81 H N -0.049 118.854 119.070 -0.279 0.000 3.205 81 H HA 0.220 4.776 4.556 0.001 0.000 0.252 81 H C 1.823 177.056 175.328 -0.158 0.000 1.015 81 H CA 0.270 56.175 56.048 -0.239 0.000 1.192 81 H CB 1.349 30.949 29.762 -0.270 0.000 1.474 81 H HN 0.233 nan 8.280 nan 0.000 0.484 82 I N -2.469 118.106 120.570 0.008 0.000 4.082 82 I HA 0.398 4.569 4.170 0.001 0.000 0.337 82 I C 1.957 178.046 176.117 -0.047 0.000 1.352 82 I CA 0.269 61.598 61.300 0.048 0.000 1.097 82 I CB 0.258 38.379 38.000 0.201 0.000 1.048 82 I HN -0.095 nan 8.210 nan 0.000 0.393 83 G N 1.649 110.417 108.800 -0.052 0.000 2.471 83 G HA2 -0.086 3.874 3.960 0.001 0.000 0.219 83 G HA3 -0.086 3.874 3.960 0.001 0.000 0.219 83 G C 1.423 176.313 174.900 -0.017 0.000 1.125 83 G CA 0.751 45.830 45.100 -0.037 0.000 0.775 83 G HN 0.544 nan 8.290 nan 0.000 0.548 84 G N 0.168 108.974 108.800 0.009 0.000 3.042 84 G HA2 0.176 4.136 3.960 0.001 0.000 0.212 84 G HA3 0.176 4.136 3.960 0.001 0.000 0.212 84 G C 1.576 176.595 174.900 0.198 0.000 1.166 84 G CA -0.137 45.091 45.100 0.214 0.000 0.767 84 G HN 0.390 nan 8.290 nan 0.000 0.546 85 L N 0.280 121.519 121.223 0.027 0.000 2.013 85 L HA -0.163 4.177 4.340 0.001 0.000 0.212 85 L C 2.784 179.723 176.870 0.115 0.000 1.073 85 L CA 1.854 56.726 54.840 0.054 0.000 0.753 85 L CB -0.266 41.822 42.059 0.048 0.000 0.890 85 L HN 0.224 nan 8.230 nan 0.000 0.432 86 K N 0.107 120.514 120.400 0.011 0.000 2.009 86 K HA -0.191 4.130 4.320 0.001 0.000 0.210 86 K C 2.065 178.745 176.600 0.133 0.000 1.049 86 K CA 1.740 58.146 56.287 0.198 0.000 0.929 86 K CB -0.470 32.102 32.500 0.120 0.000 0.714 86 K HN 0.331 nan 8.250 nan 0.000 0.440 87 G N 1.763 110.616 108.800 0.089 0.000 2.418 87 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 87 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 87 G C 1.517 176.433 174.900 0.028 0.000 1.158 87 G CA 0.707 45.834 45.100 0.045 0.000 0.771 87 G HN 0.297 nan 8.290 nan 0.000 0.545 88 L N -0.115 121.160 121.223 0.086 0.000 1.989 88 L HA -0.013 4.327 4.340 0.001 0.000 0.211 88 L C 2.946 179.821 176.870 0.008 0.000 1.071 88 L CA 1.373 56.262 54.840 0.083 0.000 0.749 88 L CB -0.319 41.858 42.059 0.196 0.000 0.890 88 L HN 0.231 nan 8.230 nan 0.000 0.431 89 L N -0.329 120.868 121.223 -0.043 0.000 2.131 89 L HA -0.240 4.101 4.340 0.001 0.000 0.210 89 L C 2.516 179.348 176.870 -0.063 0.000 1.092 89 L CA 1.212 55.951 54.840 -0.168 0.000 0.759 89 L CB -0.406 41.292 42.059 -0.602 0.000 0.903 89 L HN 0.328 nan 8.230 nan 0.000 0.435 90 E N -0.434 119.769 120.200 0.005 0.000 2.085 90 E HA -0.208 4.143 4.350 0.001 0.000 0.194 90 E C 2.307 178.922 176.600 0.025 0.000 0.994 90 E CA 0.845 57.277 56.400 0.054 0.000 0.801 90 E CB 0.009 29.748 29.700 0.065 0.000 0.743 90 E HN 0.332 nan 8.360 nan 0.000 0.453 91 R N 0.329 120.830 120.500 0.001 0.000 2.119 91 R HA 0.049 4.390 4.340 0.001 0.000 0.222 91 R C 0.733 177.028 176.300 -0.008 0.000 1.088 91 R CA 0.495 56.588 56.100 -0.012 0.000 0.984 91 R CB -0.121 30.158 30.300 -0.035 0.000 0.884 91 R HN 0.026 nan 8.270 nan 0.000 0.447 92 N N 0.528 119.223 118.700 -0.009 0.000 2.727 92 N HA 0.141 4.881 4.740 0.001 0.000 0.252 92 N C -2.237 173.265 175.510 -0.014 0.000 1.283 92 N CA -1.785 51.259 53.050 -0.010 0.000 0.782 92 N CB 1.356 39.837 38.487 -0.010 0.000 1.199 92 N HN -0.137 nan 8.380 nan 0.000 0.520 93 P HA 0.027 nan 4.420 nan 0.000 0.234 93 P C 0.688 177.994 177.300 0.011 0.000 1.167 93 P CA 1.008 64.124 63.100 0.025 0.000 0.763 93 P CB 0.303 32.028 31.700 0.042 0.000 0.835 94 E N -0.301 119.895 120.200 -0.007 0.000 2.498 94 E HA 0.172 4.522 4.350 0.001 0.000 0.203 94 E C 0.748 177.328 176.600 -0.032 0.000 1.013 94 E CA -0.196 56.195 56.400 -0.015 0.000 0.927 94 E CB -0.525 29.169 29.700 -0.010 0.000 1.012 94 E HN 0.098 nan 8.360 nan 0.000 0.482 95 V N 2.138 122.025 119.914 -0.045 0.000 2.763 95 V HA 0.219 4.339 4.120 0.001 0.000 0.306 95 V C -0.328 175.704 176.094 -0.104 0.000 1.059 95 V CA -0.242 62.023 62.300 -0.058 0.000 1.138 95 V CB 1.334 33.126 31.823 -0.052 0.000 0.940 95 V HN 0.337 nan 8.190 nan 0.000 0.489 96 K N 7.052 127.397 120.400 -0.091 0.000 2.213 96 K HA 0.493 4.814 4.320 0.001 0.000 0.270 96 K C -0.882 175.588 176.600 -0.216 0.000 1.002 96 K CA -0.244 55.929 56.287 -0.189 0.000 0.868 96 K CB 1.725 34.135 32.500 -0.149 0.000 1.093 96 K HN 0.565 nan 8.250 nan 0.000 0.454 97 I N 4.018 124.357 120.570 -0.386 0.000 2.354 97 I HA 0.201 4.371 4.170 0.001 0.000 0.286 97 I C -0.767 175.206 176.117 -0.240 0.000 1.007 97 I CA -0.849 60.268 61.300 -0.305 0.000 1.167 97 I CB 0.503 38.128 38.000 -0.626 0.000 1.320 97 I HN 0.362 nan 8.210 nan 0.000 0.458 98 Y N 4.347 124.632 120.300 -0.025 0.000 2.320 98 Y HA 0.635 5.185 4.550 0.001 0.000 0.334 98 Y C 0.644 176.573 175.900 0.049 0.000 1.055 98 Y CA -0.394 57.718 58.100 0.021 0.000 1.143 98 Y CB 1.729 40.191 38.460 0.003 0.000 1.193 98 Y HN 0.460 nan 8.280 nan 0.000 0.477 99 T N 1.414 116.080 114.554 0.186 0.000 2.830 99 T HA 0.204 4.554 4.350 0.001 0.000 0.322 99 T C -1.690 173.065 174.700 0.093 0.000 1.501 99 T CA -0.782 61.400 62.100 0.136 0.000 1.036 99 T CB 0.520 69.460 68.868 0.120 0.000 1.379 99 T HN 0.758 nan 8.240 nan 0.000 0.493 100 H N 2.468 121.537 119.070 -0.003 0.000 2.815 100 H HA 0.325 4.880 4.556 -0.001 0.000 0.350 100 H C 1.807 177.081 175.328 -0.089 0.000 1.080 100 H CA 0.600 56.630 56.048 -0.030 0.000 1.433 100 H CB 1.072 30.817 29.762 -0.029 0.000 1.432 100 H HN 0.686 nan 8.280 nan 0.000 0.592 101 K N 3.153 123.446 120.400 -0.179 0.000 2.160 101 K HA -0.200 4.120 4.320 0.001 0.000 0.206 101 K C 0.880 177.466 176.600 -0.024 0.000 1.047 101 K CA 1.779 57.992 56.287 -0.124 0.000 0.930 101 K CB 0.078 32.484 32.500 -0.158 0.000 0.720 101 K HN 0.601 nan 8.250 nan 0.000 0.450 102 E N 0.952 121.303 120.200 0.252 0.000 2.472 102 E HA -0.089 4.262 4.350 0.001 0.000 0.200 102 E C 1.768 178.326 176.600 -0.070 0.000 1.046 102 E CA 0.452 56.893 56.400 0.067 0.000 0.871 102 E CB -0.169 29.538 29.700 0.012 0.000 0.806 102 E HN 0.513 nan 8.360 nan 0.000 0.533 103 I N 0.562 121.062 120.570 -0.117 0.000 2.614 103 I HA -0.210 3.960 4.170 0.001 0.000 0.258 103 I C 1.850 177.782 176.117 -0.308 0.000 1.189 103 I CA 0.488 61.654 61.300 -0.224 0.000 1.462 103 I CB 0.138 37.952 38.000 -0.311 0.000 1.092 103 I HN 0.074 nan 8.210 nan 0.000 0.442 104 L N 0.099 121.131 121.223 -0.319 0.000 2.201 104 L HA -0.103 4.237 4.340 0.001 0.000 0.212 104 L C 0.552 177.380 176.870 -0.070 0.000 1.105 104 L CA 0.499 55.189 54.840 -0.251 0.000 0.775 104 L CB -0.933 40.924 42.059 -0.337 0.000 0.913 104 L HN 0.247 nan 8.230 nan 0.000 0.440 105 N N 1.163 119.816 118.700 -0.079 0.000 2.483 105 N HA 0.049 4.789 4.740 0.001 0.000 0.264 105 N C -0.235 175.245 175.510 -0.050 0.000 1.197 105 N CA 0.019 53.041 53.050 -0.048 0.000 0.927 105 N CB 0.477 38.931 38.487 -0.057 0.000 1.065 105 N HN 0.088 nan 8.380 nan 0.000 0.461 106 K N 2.205 122.569 120.400 -0.060 0.000 2.485 106 K HA 0.056 4.376 4.320 0.001 0.000 0.277 106 K C -0.208 176.161 176.600 -0.384 0.000 0.990 106 K CA 0.513 56.687 56.287 -0.188 0.000 0.994 106 K CB 0.501 32.886 32.500 -0.192 0.000 0.906 106 K HN 0.412 nan 8.250 nan 0.000 0.488 107 K N 2.407 122.530 120.400 -0.462 0.000 2.318 107 K HA 0.392 4.712 4.320 0.001 0.000 0.249 107 K C -1.258 175.073 176.600 -0.448 0.000 0.942 107 K CA -0.779 55.316 56.287 -0.319 0.000 0.808 107 K CB 1.434 33.960 32.500 0.044 0.000 1.189 107 K HN 0.365 nan 8.250 nan 0.000 0.428 108 Y N -0.565 119.907 120.300 0.286 0.000 2.581 108 Y HA 0.613 5.161 4.550 -0.003 0.000 0.345 108 Y C -0.474 175.732 175.900 0.509 0.000 1.036 108 Y CA -1.293 57.013 58.100 0.344 0.000 1.042 108 Y CB 2.052 40.672 38.460 0.266 0.000 1.289 108 Y HN 0.578 nan 8.280 nan 0.000 0.471 109 A N 2.429 125.614 122.820 0.609 0.000 2.342 109 A HA 0.678 4.999 4.320 0.001 0.000 0.323 109 A C -0.980 176.812 177.584 0.346 0.000 1.125 109 A CA -0.811 51.502 52.037 0.460 0.000 0.785 109 A CB 1.132 20.305 19.000 0.289 0.000 1.221 109 A HN 0.844 nan 8.150 nan 0.000 0.463 110 M N 3.432 123.182 119.600 0.250 0.000 2.120 110 M HA 0.257 4.737 4.480 0.001 0.000 0.354 110 M C 0.206 176.441 176.300 -0.107 0.000 1.287 110 M CA -0.564 54.657 55.300 -0.131 0.000 1.103 110 M CB 0.335 32.812 32.600 -0.204 0.000 1.623 110 M HN 0.742 nan 8.290 nan 0.000 0.471 111 R N 2.867 123.277 120.500 -0.149 0.000 2.822 111 R HA 0.144 4.485 4.340 0.001 0.000 0.277 111 R C 1.383 177.624 176.300 -0.099 0.000 1.102 111 R CA 0.520 56.562 56.100 -0.096 0.000 1.207 111 R CB -0.063 30.187 30.300 -0.084 0.000 1.139 111 R HN 0.822 nan 8.270 nan 0.000 0.557 112 K N 0.730 121.089 120.400 -0.068 0.000 2.113 112 K HA -0.084 4.236 4.320 0.001 0.000 0.208 112 K C 1.172 177.735 176.600 -0.062 0.000 1.047 112 K CA 1.910 58.164 56.287 -0.055 0.000 0.928 112 K CB -0.413 32.064 32.500 -0.037 0.000 0.716 112 K HN 0.730 nan 8.250 nan 0.000 0.446 113 G N -1.940 106.817 108.800 -0.073 0.000 2.704 113 G HA2 0.593 4.553 3.960 0.001 0.000 0.280 113 G HA3 0.593 4.553 3.960 0.001 0.000 0.280 113 G C 0.466 175.305 174.900 -0.101 0.000 1.499 113 G CA 0.378 45.432 45.100 -0.077 0.000 1.146 113 G HN 1.184 nan 8.290 nan 0.000 0.558 114 G N 0.401 109.116 108.800 -0.141 0.000 2.893 114 G HA2 0.402 4.362 3.960 0.001 0.000 0.222 114 G HA3 0.402 4.362 3.960 0.001 0.000 0.222 114 G C 0.460 175.191 174.900 -0.281 0.000 1.345 114 G CA 0.686 45.687 45.100 -0.166 0.000 1.129 114 G HN 1.748 nan 8.290 nan 0.000 0.560 115 Q N -0.301 119.358 119.800 -0.234 0.000 2.222 115 Q HA 0.775 5.115 4.340 0.001 0.000 0.211 115 Q C -0.235 175.551 176.000 -0.356 0.000 1.013 115 Q CA -0.129 55.515 55.803 -0.265 0.000 0.993 115 Q CB 0.389 29.076 28.738 -0.085 0.000 1.151 115 Q HN 1.010 nan 8.270 nan 0.000 0.544 116 F N 0.760 120.656 119.950 -0.091 0.000 2.410 116 F HA 0.320 4.853 4.527 0.010 0.000 0.349 116 F C 0.788 176.616 175.800 0.046 0.000 1.117 116 F CA -0.432 57.537 58.000 -0.052 0.000 1.104 116 F CB 1.671 40.557 39.000 -0.190 0.000 1.122 116 F HN 0.707 nan 8.300 nan 0.000 0.483 117 E N 3.397 123.753 120.200 0.260 0.000 2.200 117 E HA 0.086 4.437 4.350 0.001 0.000 0.283 117 E C -0.611 176.182 176.600 0.322 0.000 1.015 117 E CA -0.502 56.026 56.400 0.213 0.000 0.819 117 E CB 0.815 30.588 29.700 0.122 0.000 1.081 117 E HN 0.667 nan 8.360 nan 0.000 0.397 118 E N 4.652 125.017 120.200 0.275 0.000 2.290 118 E HA 0.102 4.452 4.350 0.001 0.000 0.277 118 E C 0.437 177.104 176.600 0.111 0.000 1.035 118 E CA -0.051 56.478 56.400 0.217 0.000 0.873 118 E CB 0.490 30.287 29.700 0.161 0.000 1.029 118 E HN 0.633 nan 8.360 nan 0.000 0.419 119 I N 1.284 121.935 120.570 0.135 0.000 3.994 119 I HA 0.467 4.638 4.170 0.001 0.000 0.323 119 I C 0.437 176.754 176.117 0.333 0.000 1.501 119 I CA -0.726 60.725 61.300 0.252 0.000 1.112 119 I CB 0.863 39.051 38.000 0.312 0.000 1.254 119 I HN 0.391 nan 8.210 nan 0.000 0.495 120 G N 0.794 109.705 108.800 0.184 0.000 2.990 120 G HA2 0.467 4.427 3.960 0.001 0.000 0.208 120 G HA3 0.467 4.427 3.960 0.001 0.000 0.208 120 G C -1.232 173.781 174.900 0.188 0.000 1.334 120 G CA -0.684 44.538 45.100 0.203 0.000 1.024 120 G HN 0.081 nan 8.290 nan 0.000 0.574 121 F N 0.367 120.332 119.950 0.025 0.000 2.429 121 F HA 0.382 4.907 4.527 -0.002 0.000 0.348 121 F C 0.179 175.995 175.800 0.027 0.000 1.109 121 F CA -0.440 57.576 58.000 0.027 0.000 1.232 121 F CB 1.411 40.417 39.000 0.010 0.000 1.157 121 F HN 0.344 nan 8.300 nan 0.000 0.564 122 D N 5.575 125.780 120.400 -0.325 0.000 2.359 122 D HA 0.109 4.749 4.640 0.001 0.000 0.230 122 D C 1.008 177.302 176.300 -0.011 0.000 1.118 122 D CA -0.364 53.565 54.000 -0.119 0.000 0.844 122 D CB 0.757 41.489 40.800 -0.114 0.000 1.059 122 D HN 0.520 nan 8.370 nan 0.000 0.493 123 L N 3.580 124.905 121.223 0.169 0.000 2.127 123 L HA -0.144 4.196 4.340 0.001 0.000 0.211 123 L C 1.906 178.913 176.870 0.229 0.000 1.089 123 L CA 1.782 56.778 54.840 0.260 0.000 0.757 123 L CB -1.004 41.159 42.059 0.173 0.000 0.899 123 L HN 0.608 nan 8.230 nan 0.000 0.434 124 S N -0.841 114.945 115.700 0.143 0.000 2.419 124 S HA -0.261 4.210 4.470 0.001 0.000 0.233 124 S C 2.013 176.686 174.600 0.121 0.000 1.016 124 S CA 1.160 59.424 58.200 0.106 0.000 0.974 124 S CB -0.518 62.727 63.200 0.076 0.000 0.786 124 S HN 0.476 nan 8.310 nan 0.000 0.492 125 F N 0.821 120.785 119.950 0.024 0.000 2.128 125 F HA 0.030 4.556 4.527 -0.001 0.000 0.295 125 F C 2.061 177.981 175.800 0.201 0.000 1.100 125 F CA 1.450 59.504 58.000 0.090 0.000 1.260 125 F CB -0.731 38.247 39.000 -0.037 0.000 1.009 125 F HN 0.367 nan 8.300 nan 0.000 0.476 126 Y N 1.414 121.826 120.300 0.187 0.000 2.053 126 Y HA -0.297 4.253 4.550 0.001 0.000 0.277 126 Y C 2.446 178.303 175.900 -0.072 0.000 1.159 126 Y CA 2.206 60.276 58.100 -0.050 0.000 1.125 126 Y CB -0.562 37.884 38.460 -0.025 0.000 0.969 126 Y HN 0.027 nan 8.280 nan 0.000 0.492 127 E N 0.720 120.802 120.200 -0.197 0.000 2.114 127 E HA -0.290 4.061 4.350 0.001 0.000 0.199 127 E C 2.110 178.521 176.600 -0.315 0.000 1.008 127 E CA 1.705 57.934 56.400 -0.285 0.000 0.810 127 E CB -0.400 29.261 29.700 -0.065 0.000 0.739 127 E HN 0.552 nan 8.360 nan 0.000 0.456 128 K N -0.247 119.971 120.400 -0.303 0.000 2.097 128 K HA -0.127 4.193 4.320 0.001 0.000 0.205 128 K C 0.874 177.110 176.600 -0.608 0.000 1.050 128 K CA 1.045 57.050 56.287 -0.469 0.000 0.938 128 K CB 0.058 32.213 32.500 -0.576 0.000 0.718 128 K HN 0.150 nan 8.250 nan 0.000 0.442 129 Y N 0.782 120.913 120.300 -0.283 0.000 2.720 129 Y HA 0.127 4.677 4.550 -0.000 0.000 0.277 129 Y C 1.279 177.183 175.900 0.007 0.000 1.144 129 Y CA -0.557 57.467 58.100 -0.128 0.000 1.221 129 Y CB 0.583 38.984 38.460 -0.098 0.000 1.163 129 Y HN 0.043 nan 8.280 nan 0.000 0.537 130 K N -0.393 119.895 120.400 -0.186 0.000 2.160 130 K HA -0.210 4.110 4.320 0.001 0.000 0.206 130 K C 0.791 177.383 176.600 -0.013 0.000 1.047 130 K CA 1.870 57.924 56.287 -0.389 0.000 0.930 130 K CB -0.105 31.954 32.500 -0.735 0.000 0.720 130 K HN 0.215 nan 8.250 nan 0.000 0.450 131 N N 1.060 119.762 118.700 0.004 0.000 2.512 131 N HA -0.045 4.695 4.740 0.001 0.000 0.183 131 N C 0.935 176.468 175.510 0.039 0.000 1.073 131 N CA 0.582 53.644 53.050 0.021 0.000 0.911 131 N CB -0.155 38.328 38.487 -0.008 0.000 0.964 131 N HN 0.391 nan 8.380 nan 0.000 0.447 132 N N -0.126 118.624 118.700 0.084 0.000 2.416 132 N HA 0.001 4.741 4.740 0.001 0.000 0.177 132 N C -0.266 175.160 175.510 -0.141 0.000 1.036 132 N CA 0.267 53.294 53.050 -0.039 0.000 0.901 132 N CB 0.179 38.621 38.487 -0.076 0.000 0.976 132 N HN 0.088 nan 8.380 nan 0.000 0.444 133 F N 0.811 120.767 119.950 0.009 0.000 2.396 133 F HA 0.247 4.777 4.527 0.004 0.000 0.343 133 F C 0.389 176.157 175.800 -0.053 0.000 1.104 133 F CA -0.554 57.469 58.000 0.038 0.000 1.161 133 F CB 1.318 40.481 39.000 0.270 0.000 1.146 133 F HN -0.359 nan 8.300 nan 0.000 0.522 134 V N 5.626 125.520 119.914 -0.032 0.000 2.304 134 V HA 0.250 4.370 4.120 0.001 0.000 0.278 134 V C -0.556 175.542 176.094 0.005 0.000 1.018 134 V CA -0.710 61.523 62.300 -0.113 0.000 0.814 134 V CB 0.914 32.463 31.823 -0.458 0.000 1.021 134 V HN 0.372 nan 8.190 nan 0.000 0.440 135 L N 6.601 127.853 121.223 0.048 0.000 2.290 135 L HA 0.560 4.900 4.340 0.001 0.000 0.284 135 L C 0.056 176.898 176.870 -0.047 0.000 1.078 135 L CA 0.252 55.090 54.840 -0.004 0.000 0.815 135 L CB 0.957 42.989 42.059 -0.045 0.000 1.162 135 L HN 0.637 nan 8.230 nan 0.000 0.435 136 I N -0.393 120.120 120.570 -0.094 0.000 3.023 136 I HA 0.708 4.878 4.170 0.001 0.000 0.312 136 I C -0.318 175.574 176.117 -0.375 0.000 1.056 136 I CA -0.676 60.545 61.300 -0.130 0.000 1.033 136 I CB 2.401 40.389 38.000 -0.019 0.000 1.233 136 I HN 0.568 nan 8.210 nan 0.000 0.462 137 D N 0.293 120.517 120.400 -0.294 0.000 2.530 137 D HA 0.168 4.808 4.640 0.001 0.000 0.253 137 D C -0.476 175.765 176.300 -0.098 0.000 1.338 137 D CA -0.260 53.512 54.000 -0.380 0.000 0.806 137 D CB 0.142 40.773 40.800 -0.281 0.000 1.160 137 D HN 0.758 nan 8.370 nan 0.000 0.514 138 K N -0.363 120.003 120.400 -0.057 0.000 2.536 138 K HA 0.466 4.786 4.320 0.001 0.000 0.269 138 K C -1.391 175.209 176.600 -0.000 0.000 0.965 138 K CA -0.831 55.451 56.287 -0.009 0.000 0.860 138 K CB 1.290 33.785 32.500 -0.010 0.000 1.423 138 K HN -0.359 nan 8.250 nan 0.000 0.438 139 D N 0.879 121.278 120.400 -0.002 0.000 2.525 139 D HA 0.225 4.865 4.640 0.001 0.000 0.235 139 D C -0.546 175.777 176.300 0.037 0.000 1.137 139 D CA 0.666 54.669 54.000 0.005 0.000 0.868 139 D CB 0.828 41.614 40.800 -0.025 0.000 1.180 139 D HN 0.697 nan 8.370 nan 0.000 0.465 140 A N 2.163 125.022 122.820 0.065 0.000 2.486 140 A HA 0.395 4.716 4.320 0.001 0.000 0.300 140 A C -0.443 177.168 177.584 0.046 0.000 1.048 140 A CA -0.789 51.281 52.037 0.055 0.000 0.696 140 A CB 1.361 20.381 19.000 0.033 0.000 1.278 140 A HN 0.486 nan 8.150 nan 0.000 0.405 141 E N 2.208 122.392 120.200 -0.027 0.000 2.052 141 E HA 0.340 4.690 4.350 0.001 0.000 0.283 141 E C 0.549 177.011 176.600 -0.229 0.000 1.071 141 E CA -0.298 55.931 56.400 -0.285 0.000 0.851 141 E CB 0.271 29.716 29.700 -0.424 0.000 1.066 141 E HN 0.621 nan 8.360 nan 0.000 0.396 142 I N 1.089 121.495 120.570 -0.275 0.000 3.427 142 I HA 0.331 4.501 4.170 0.001 0.000 0.288 142 I C 0.315 176.250 176.117 -0.305 0.000 1.249 142 I CA -0.057 61.009 61.300 -0.391 0.000 1.421 142 I CB 0.413 37.903 38.000 -0.850 0.000 1.086 142 I HN 0.217 nan 8.210 nan 0.000 0.448 143 E N 1.068 121.145 120.200 -0.205 0.000 2.412 143 E HA 0.282 4.633 4.350 0.001 0.000 0.279 143 E C -1.239 175.370 176.600 0.015 0.000 0.984 143 E CA -0.697 55.624 56.400 -0.133 0.000 0.788 143 E CB 1.312 30.803 29.700 -0.350 0.000 1.277 143 E HN 0.203 nan 8.360 nan 0.000 0.455 144 E N 1.256 121.488 120.200 0.053 0.000 2.603 144 E HA 0.264 4.615 4.350 0.001 0.000 0.242 144 E C 0.425 177.096 176.600 0.119 0.000 1.083 144 E CA 1.230 57.663 56.400 0.056 0.000 0.950 144 E CB -0.233 29.502 29.700 0.058 0.000 0.952 144 E HN 0.804 nan 8.360 nan 0.000 0.498 145 G N 3.464 112.231 108.800 -0.055 0.000 2.179 145 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 145 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 145 G C -0.176 174.573 174.900 -0.251 0.000 0.977 145 G CA -0.355 44.685 45.100 -0.100 0.000 0.641 145 G HN 0.447 nan 8.290 nan 0.000 0.533 146 F N 0.625 120.401 119.950 -0.290 0.000 2.403 146 F HA 0.676 5.203 4.527 0.000 0.000 0.355 146 F C 0.092 175.718 175.800 -0.291 0.000 1.119 146 F CA -1.286 56.607 58.000 -0.178 0.000 1.007 146 F CB 1.091 39.996 39.000 -0.158 0.000 1.194 146 F HN 0.069 nan 8.300 nan 0.000 0.443 147 Y N 1.817 122.192 120.300 0.125 0.000 2.377 147 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 147 Y C -0.268 175.650 175.900 0.030 0.000 1.011 147 Y CA -1.379 56.777 58.100 0.094 0.000 1.093 147 Y CB 1.668 40.258 38.460 0.217 0.000 1.201 147 Y HN 0.149 nan 8.280 nan 0.000 0.455 148 V N 5.366 125.347 119.914 0.113 0.000 2.383 148 V HA 0.278 4.398 4.120 0.001 0.000 0.275 148 V C -0.269 175.793 176.094 -0.054 0.000 1.036 148 V CA -0.616 61.693 62.300 0.014 0.000 0.889 148 V CB 0.709 32.536 31.823 0.006 0.000 0.985 148 V HN 0.489 nan 8.190 nan 0.000 0.459 149 I N 4.990 125.392 120.570 -0.280 0.000 2.354 149 I HA 0.462 4.632 4.170 0.001 0.000 0.292 149 I C 0.588 176.449 176.117 -0.426 0.000 0.989 149 I CA -0.062 60.956 61.300 -0.470 0.000 1.188 149 I CB 1.592 38.996 38.000 -0.993 0.000 1.342 149 I HN 0.759 nan 8.210 nan 0.000 0.457 150 T N 1.589 116.040 114.554 -0.172 0.000 2.949 150 T HA 0.464 4.814 4.350 0.001 0.000 0.287 150 T C 0.138 174.838 174.700 0.000 0.000 1.034 150 T CA -0.731 61.357 62.100 -0.019 0.000 1.018 150 T CB 0.929 69.867 68.868 0.118 0.000 1.135 150 T HN 0.602 nan 8.240 nan 0.000 0.532 151 N N 0.084 118.801 118.700 0.027 0.000 2.714 151 N HA -0.151 4.589 4.740 0.001 0.000 0.253 151 N C -0.547 174.998 175.510 0.057 0.000 1.024 151 N CA 0.640 53.709 53.050 0.030 0.000 0.726 151 N CB -1.843 36.675 38.487 0.051 0.000 0.908 151 N HN 0.801 nan 8.380 nan 0.000 0.542 152 T N 0.927 115.536 114.554 0.093 0.000 2.867 152 T HA -0.084 4.267 4.350 0.001 0.000 0.290 152 T C 0.387 175.149 174.700 0.104 0.000 1.025 152 T CA 0.217 62.411 62.100 0.156 0.000 1.146 152 T CB 0.315 69.297 68.868 0.189 0.000 1.024 152 T HN 0.139 nan 8.240 nan 0.000 0.519 153 D N 2.777 123.242 120.400 0.108 0.000 2.351 153 D HA 0.161 4.801 4.640 0.001 0.000 0.251 153 D C 0.167 176.519 176.300 0.086 0.000 1.137 153 D CA -0.163 53.887 54.000 0.083 0.000 0.879 153 D CB 0.691 41.539 40.800 0.080 0.000 1.181 153 D HN 0.264 nan 8.370 nan 0.000 0.448 154 I N 2.440 123.053 120.570 0.072 0.000 2.328 154 I HA 0.084 4.254 4.170 0.001 0.000 0.287 154 I C 1.352 177.507 176.117 0.062 0.000 1.012 154 I CA -0.223 61.125 61.300 0.079 0.000 1.195 154 I CB 0.809 38.850 38.000 0.069 0.000 1.350 154 I HN 0.371 nan 8.210 nan 0.000 0.464 155 T N 1.673 116.274 114.554 0.077 0.000 2.964 155 T HA 0.197 4.547 4.350 0.001 0.000 0.250 155 T C 0.299 174.928 174.700 -0.118 0.000 0.982 155 T CA 0.120 62.201 62.100 -0.032 0.000 0.959 155 T CB -0.010 68.810 68.868 -0.080 0.000 1.141 155 T HN 0.177 nan 8.240 nan 0.000 0.494 156 Y N 2.563 122.877 120.300 0.024 0.000 2.323 156 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 156 Y C 0.407 176.323 175.900 0.027 0.000 1.092 156 Y CA -1.700 56.413 58.100 0.023 0.000 1.150 156 Y CB 0.622 39.088 38.460 0.011 0.000 1.200 156 Y HN 0.065 nan 8.280 nan 0.000 0.472 157 D N 2.180 122.685 120.400 0.176 0.000 2.493 157 D HA -0.064 4.577 4.640 0.001 0.000 0.240 157 D C 0.118 176.505 176.300 0.145 0.000 1.142 157 D CA 0.327 54.406 54.000 0.131 0.000 0.872 157 D CB 0.471 41.336 40.800 0.108 0.000 1.173 157 D HN 0.641 nan 8.370 nan 0.000 0.467 158 N N 1.886 120.666 118.700 0.132 0.000 2.416 158 N HA 0.031 4.771 4.740 0.001 0.000 0.267 158 N C 0.722 176.332 175.510 0.166 0.000 1.294 158 N CA -0.369 52.766 53.050 0.141 0.000 0.891 158 N CB 0.472 39.025 38.487 0.110 0.000 1.238 158 N HN 0.414 nan 8.380 nan 0.000 0.508 159 E N 0.549 120.848 120.200 0.166 0.000 2.085 159 E HA -0.188 4.162 4.350 0.001 0.000 0.194 159 E C 1.097 177.818 176.600 0.201 0.000 0.994 159 E CA 1.183 57.679 56.400 0.160 0.000 0.801 159 E CB -0.415 29.368 29.700 0.139 0.000 0.743 159 E HN 0.384 nan 8.360 nan 0.000 0.453 160 F N 0.956 120.973 119.950 0.111 0.000 2.102 160 F HA -0.154 4.374 4.527 0.002 0.000 0.298 160 F C 2.280 178.205 175.800 0.208 0.000 1.105 160 F CA 2.301 60.384 58.000 0.138 0.000 1.239 160 F CB -0.611 38.462 39.000 0.122 0.000 0.991 160 F HN 0.217 nan 8.300 nan 0.000 0.474 161 T N -3.935 110.811 114.554 0.320 0.000 3.100 161 T HA 0.005 4.356 4.350 0.001 0.000 0.253 161 T C 1.418 176.236 174.700 0.197 0.000 1.118 161 T CA 0.970 63.213 62.100 0.238 0.000 1.058 161 T CB -0.741 68.229 68.868 0.171 0.000 0.953 161 T HN 0.393 nan 8.240 nan 0.000 0.515 162 T N -2.213 112.493 114.554 0.252 0.000 2.985 162 T HA 0.327 4.678 4.350 0.001 0.000 0.254 162 T C 0.585 175.488 174.700 0.338 0.000 1.021 162 T CA -0.548 61.803 62.100 0.418 0.000 0.957 162 T CB -0.150 68.915 68.868 0.327 0.000 1.047 162 T HN 0.211 nan 8.240 nan 0.000 0.511 163 K N 2.630 123.103 120.400 0.121 0.000 2.530 163 K HA -0.016 4.304 4.320 0.001 0.000 0.280 163 K C 0.161 176.640 176.600 -0.202 0.000 1.004 163 K CA 0.526 56.787 56.287 -0.043 0.000 1.071 163 K CB 0.065 32.500 32.500 -0.109 0.000 0.876 163 K HN 0.270 nan 8.250 nan 0.000 0.487 164 N N 0.736 119.334 118.700 -0.170 0.000 2.863 164 N HA -0.231 4.510 4.740 0.001 0.000 0.245 164 N C -0.832 174.612 175.510 -0.111 0.000 1.001 164 N CA 1.279 54.268 53.050 -0.102 0.000 0.901 164 N CB -1.361 37.034 38.487 -0.153 0.000 1.124 164 N HN 0.346 nan 8.380 nan 0.000 0.582 165 F N 0.216 120.160 119.950 -0.010 0.000 2.420 165 F HA 0.579 5.105 4.527 -0.002 0.000 0.342 165 F C 0.630 176.275 175.800 -0.258 0.000 1.113 165 F CA -0.721 57.325 58.000 0.078 0.000 1.059 165 F CB 0.789 39.904 39.000 0.193 0.000 1.128 165 F HN -0.247 nan 8.300 nan 0.000 0.475 166 F N 1.977 122.135 119.950 0.347 0.000 2.593 166 F HA 0.731 5.257 4.527 -0.002 0.000 0.320 166 F C -0.481 175.422 175.800 0.171 0.000 1.060 166 F CA -1.182 56.952 58.000 0.222 0.000 0.940 166 F CB 1.906 41.049 39.000 0.238 0.000 1.268 166 F HN 0.138 nan 8.300 nan 0.000 0.475 167 V N 1.224 121.288 119.914 0.251 0.000 2.876 167 V HA 0.519 4.639 4.120 0.001 0.000 0.312 167 V C -1.266 174.940 176.094 0.187 0.000 1.085 167 V CA -0.659 61.712 62.300 0.118 0.000 0.945 167 V CB 2.060 33.832 31.823 -0.086 0.000 1.017 167 V HN 0.748 nan 8.190 nan 0.000 0.428 168 E N 4.815 125.122 120.200 0.178 0.000 2.129 168 E HA 0.382 4.732 4.350 0.001 0.000 0.283 168 E C -0.950 175.685 176.600 0.059 0.000 1.080 168 E CA -0.005 56.492 56.400 0.162 0.000 0.867 168 E CB 0.373 30.182 29.700 0.182 0.000 1.056 168 E HN 0.441 nan 8.360 nan 0.000 0.404 169 K N 3.977 124.403 120.400 0.043 0.000 2.507 169 K HA 0.207 4.527 4.320 0.001 0.000 0.252 169 K C -0.647 175.962 176.600 0.015 0.000 0.943 169 K CA -0.640 55.658 56.287 0.018 0.000 0.808 169 K CB 1.514 34.018 32.500 0.008 0.000 1.142 169 K HN 0.624 nan 8.250 nan 0.000 0.426 170 E N 1.104 121.310 120.200 0.011 0.000 2.297 170 E HA -0.281 4.070 4.350 0.001 0.000 0.228 170 E C 0.514 177.117 176.600 0.006 0.000 1.213 170 E CA 0.753 57.158 56.400 0.008 0.000 0.712 170 E CB -1.453 28.250 29.700 0.006 0.000 1.202 170 E HN 1.116 nan 8.360 nan 0.000 0.376 171 G N -0.400 108.405 108.800 0.009 0.000 2.179 171 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 171 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 171 G C 0.189 175.080 174.900 -0.015 0.000 0.977 171 G CA 0.889 45.990 45.100 0.001 0.000 0.641 171 G HN 0.308 nan 8.290 nan 0.000 0.533 172 K N -0.567 119.826 120.400 -0.013 0.000 2.400 172 K HA 0.630 4.950 4.320 0.001 0.000 0.246 172 K C -0.100 176.476 176.600 -0.041 0.000 0.995 172 K CA -1.078 55.184 56.287 -0.041 0.000 0.840 172 K CB 1.601 34.087 32.500 -0.024 0.000 1.293 172 K HN 0.091 nan 8.250 nan 0.000 0.445 173 R N 2.070 122.498 120.500 -0.120 0.000 2.202 173 R HA 0.356 4.697 4.340 0.001 0.000 0.334 173 R C -0.100 176.254 176.300 0.089 0.000 1.036 173 R CA -0.345 55.691 56.100 -0.106 0.000 0.878 173 R CB 0.126 30.096 30.300 -0.549 0.000 1.067 173 R HN 0.553 nan 8.270 nan 0.000 0.457 174 I N -0.200 120.482 120.570 0.187 0.000 2.797 174 I HA 0.603 4.774 4.170 0.001 0.000 0.307 174 I C -2.571 173.659 176.117 0.188 0.000 1.033 174 I CA -3.521 57.898 61.300 0.198 0.000 1.071 174 I CB 2.106 40.153 38.000 0.078 0.000 1.255 174 I HN 0.258 nan 8.210 nan 0.000 0.445 175 P HA -0.021 nan 4.420 nan 0.000 0.264 175 P C -1.093 176.075 177.300 -0.221 0.000 1.183 175 P CA 0.293 63.197 63.100 -0.327 0.000 0.763 175 P CB 0.269 31.836 31.700 -0.221 0.000 0.807 176 D N 2.976 123.190 120.400 -0.311 0.000 2.325 176 D HA 0.065 4.705 4.640 0.001 0.000 0.251 176 D C 0.506 176.563 176.300 -0.406 0.000 1.196 176 D CA 0.026 53.753 54.000 -0.455 0.000 0.866 176 D CB 0.587 40.916 40.800 -0.785 0.000 1.101 176 D HN -0.040 nan 8.370 nan 0.000 0.476 177 K N 2.584 122.819 120.400 -0.275 0.000 2.372 177 K HA 0.169 4.490 4.320 0.001 0.000 0.200 177 K C -0.260 176.363 176.600 0.037 0.000 1.022 177 K CA -0.611 55.649 56.287 -0.045 0.000 1.125 177 K CB -0.626 31.860 32.500 -0.024 0.000 0.855 177 K HN 0.495 nan 8.250 nan 0.000 0.524 178 F N 0.011 119.878 119.950 -0.138 0.000 2.905 178 F HA -0.253 4.278 4.527 0.006 0.000 0.291 178 F C 0.701 176.391 175.800 -0.184 0.000 1.002 178 F CA 0.041 57.928 58.000 -0.189 0.000 0.978 178 F CB -2.124 36.743 39.000 -0.222 0.000 1.036 178 F HN 0.014 nan 8.300 nan 0.000 0.820 179 L N 0.450 121.597 121.223 -0.126 0.000 2.275 179 L HA -0.162 4.179 4.340 0.001 0.000 0.215 179 L C 2.275 178.857 176.870 -0.479 0.000 1.119 179 L CA 1.596 56.298 54.840 -0.230 0.000 0.790 179 L CB -0.366 41.579 42.059 -0.189 0.000 0.919 179 L HN 0.464 nan 8.230 nan 0.000 0.443 180 D N -0.217 120.002 120.400 -0.300 0.000 2.347 180 D HA -0.139 4.501 4.640 0.001 0.000 0.213 180 D C 0.763 177.002 176.300 -0.101 0.000 0.985 180 D CA 0.045 53.894 54.000 -0.252 0.000 0.879 180 D CB -0.019 40.724 40.800 -0.096 0.000 0.919 180 D HN 0.343 nan 8.370 nan 0.000 0.526 181 E N 1.131 121.298 120.200 -0.056 0.000 2.257 181 E HA 0.251 4.601 4.350 0.001 0.000 0.278 181 E C -0.334 176.272 176.600 0.011 0.000 1.049 181 E CA -0.483 55.918 56.400 0.001 0.000 0.876 181 E CB 1.046 30.724 29.700 -0.037 0.000 1.035 181 E HN 0.105 nan 8.360 nan 0.000 0.419 182 V N 2.158 122.101 119.914 0.049 0.000 2.864 182 V HA 0.743 4.863 4.120 0.001 0.000 0.314 182 V C -0.570 175.583 176.094 0.098 0.000 1.073 182 V CA -0.961 61.356 62.300 0.028 0.000 0.956 182 V CB 1.104 32.947 31.823 0.035 0.000 1.023 182 V HN 0.575 nan 8.190 nan 0.000 0.435 183 F N 1.497 121.466 119.950 0.031 0.000 2.598 183 F HA 0.962 5.489 4.527 0.000 0.000 0.327 183 F C -0.720 175.112 175.800 0.054 0.000 1.057 183 F CA -1.328 56.686 58.000 0.023 0.000 0.957 183 F CB 1.709 40.703 39.000 -0.010 0.000 1.278 183 F HN 0.419 nan 8.300 nan 0.000 0.484 184 V N 2.284 122.366 119.914 0.280 0.000 2.547 184 V HA 0.578 4.698 4.120 0.001 0.000 0.299 184 V C -0.635 175.588 176.094 0.215 0.000 1.040 184 V CA -0.848 61.560 62.300 0.180 0.000 0.913 184 V CB 1.671 33.587 31.823 0.154 0.000 0.992 184 V HN 0.741 nan 8.190 nan 0.000 0.449 185 V N 5.008 125.011 119.914 0.149 0.000 2.444 185 V HA 0.425 4.545 4.120 0.001 0.000 0.294 185 V C -0.352 175.736 176.094 -0.011 0.000 1.022 185 V CA -0.572 61.729 62.300 0.001 0.000 0.850 185 V CB 1.987 33.670 31.823 -0.234 0.000 0.992 185 V HN 0.608 nan 8.190 nan 0.000 0.426 186 V N 5.172 124.994 119.914 -0.153 0.000 2.350 186 V HA 0.405 4.525 4.120 0.001 0.000 0.276 186 V C 0.133 176.084 176.094 -0.238 0.000 1.028 186 V CA -0.752 61.365 62.300 -0.306 0.000 0.860 186 V CB 1.358 32.919 31.823 -0.436 0.000 0.990 186 V HN 0.829 nan 8.190 nan 0.000 0.453 187 K N 4.484 124.802 120.400 -0.136 0.000 2.183 187 K HA 0.546 4.866 4.320 0.001 0.000 0.274 187 K C -0.355 176.204 176.600 -0.069 0.000 1.009 187 K CA -0.363 55.880 56.287 -0.073 0.000 0.888 187 K CB 1.083 33.667 32.500 0.139 0.000 1.078 187 K HN 0.793 nan 8.250 nan 0.000 0.459 188 E N 1.854 122.016 120.200 -0.063 0.000 2.359 188 E HA 0.018 4.368 4.350 0.001 0.000 0.266 188 E C 0.330 176.938 176.600 0.012 0.000 0.920 188 E CA -0.562 55.821 56.400 -0.028 0.000 0.788 188 E CB 1.727 31.407 29.700 -0.033 0.000 1.279 188 E HN 0.751 nan 8.360 nan 0.000 0.438 189 E N 1.058 121.281 120.200 0.039 0.000 2.130 189 E HA -0.260 4.090 4.350 0.001 0.000 0.196 189 E C 0.529 177.176 176.600 0.080 0.000 0.998 189 E CA 1.760 58.200 56.400 0.065 0.000 0.806 189 E CB -0.125 29.628 29.700 0.089 0.000 0.738 189 E HN 0.444 nan 8.360 nan 0.000 0.459 190 D N 0.267 120.716 120.400 0.082 0.000 2.358 190 D HA 0.273 4.913 4.640 0.001 0.000 0.224 190 D C 0.729 177.126 176.300 0.161 0.000 1.123 190 D CA 0.364 54.439 54.000 0.124 0.000 0.833 190 D CB 0.638 41.499 40.800 0.103 0.000 0.946 190 D HN 0.330 nan 8.370 nan 0.000 0.505 191 G N 0.563 109.387 108.800 0.040 0.000 2.347 191 G HA2 0.145 4.106 3.960 0.001 0.000 0.477 191 G HA3 0.145 4.106 3.960 0.001 0.000 0.477 191 G C -1.035 173.750 174.900 -0.193 0.000 1.349 191 G CA -0.605 44.410 45.100 -0.143 0.000 1.000 191 G HN 0.434 nan 8.290 nan 0.000 0.605 192 I N -1.735 118.645 120.570 -0.318 0.000 2.437 192 I HA 0.758 4.928 4.170 0.001 0.000 0.298 192 I C -0.535 175.422 176.117 -0.266 0.000 0.984 192 I CA -1.163 59.934 61.300 -0.339 0.000 1.214 192 I CB 1.834 39.502 38.000 -0.553 0.000 1.365 192 I HN 0.409 nan 8.210 nan 0.000 0.469 193 N N 4.752 123.318 118.700 -0.223 0.000 2.424 193 N HA 0.483 5.223 4.740 0.001 0.000 0.271 193 N C -1.132 174.298 175.510 -0.133 0.000 0.985 193 N CA -0.638 52.323 53.050 -0.148 0.000 0.921 193 N CB 2.302 40.724 38.487 -0.108 0.000 1.149 193 N HN 0.437 nan 8.380 nan 0.000 0.492 194 V N 2.822 122.671 119.914 -0.108 0.000 2.364 194 V HA 0.331 4.451 4.120 0.001 0.000 0.272 194 V C -0.220 175.869 176.094 -0.009 0.000 1.036 194 V CA -0.623 61.636 62.300 -0.069 0.000 0.880 194 V CB 1.098 32.811 31.823 -0.183 0.000 0.991 194 V HN 0.374 nan 8.190 nan 0.000 0.460 195 V N 4.356 124.314 119.914 0.074 0.000 2.409 195 V HA 0.592 4.712 4.120 0.001 0.000 0.291 195 V C 0.115 176.287 176.094 0.128 0.000 1.020 195 V CA -0.229 62.121 62.300 0.084 0.000 0.848 195 V CB 1.834 33.707 31.823 0.083 0.000 0.990 195 V HN 0.896 nan 8.190 nan 0.000 0.430 196 T N 2.963 117.573 114.554 0.093 0.000 2.900 196 T HA 0.626 4.976 4.350 0.001 0.000 0.295 196 T C 0.940 175.687 174.700 0.079 0.000 1.044 196 T CA 0.384 62.538 62.100 0.091 0.000 0.995 196 T CB 1.864 70.752 68.868 0.033 0.000 1.072 196 T HN 0.734 nan 8.240 nan 0.000 0.473 197 G N 0.751 109.587 108.800 0.060 0.000 2.607 197 G HA2 -0.027 3.933 3.960 0.001 0.000 0.215 197 G HA3 -0.027 3.933 3.960 0.001 0.000 0.215 197 G C 1.484 176.475 174.900 0.151 0.000 1.275 197 G CA 0.933 46.099 45.100 0.110 0.000 0.842 197 G HN 0.745 nan 8.290 nan 0.000 0.555 198 c N 0.188 118.725 118.600 -0.105 0.000 3.392 198 c HA 0.490 5.060 4.570 0.001 0.000 0.301 198 c C 1.206 175.087 174.090 -0.348 0.000 1.354 198 c CA 0.588 56.804 56.329 -0.189 0.000 1.732 198 c CB -0.742 41.612 42.510 -0.259 0.000 2.269 198 c HN 0.563 nan 8.230 nan 0.000 0.673 199 S N 1.355 116.845 115.700 -0.351 0.000 3.706 199 S HA -0.186 4.285 4.470 0.001 0.000 0.363 199 S C 0.510 174.880 174.600 -0.383 0.000 0.999 199 S CA 0.805 58.841 58.200 -0.274 0.000 1.143 199 S CB -1.827 61.318 63.200 -0.092 0.000 0.902 199 S HN 0.815 nan 8.310 nan 0.000 0.476 200 H N 0.300 119.031 119.070 -0.563 0.000 2.457 200 H HA -0.073 4.484 4.556 0.003 0.000 0.297 200 H C 2.385 177.471 175.328 -0.402 0.000 1.092 200 H CA 1.527 57.127 56.048 -0.747 0.000 1.309 200 H CB -0.345 28.344 29.762 -1.789 0.000 1.382 200 H HN 0.731 nan 8.280 nan 0.000 0.535 201 A N 0.623 123.340 122.820 -0.171 0.000 2.067 201 A HA 0.199 4.519 4.320 0.001 0.000 0.219 201 A C 1.269 178.832 177.584 -0.035 0.000 1.158 201 A CA 1.093 53.103 52.037 -0.045 0.000 0.661 201 A CB -0.288 18.705 19.000 -0.011 0.000 0.801 201 A HN 0.546 nan 8.150 nan 0.000 0.452 202 G N -1.545 107.202 108.800 -0.087 0.000 3.367 202 G HA2 0.015 3.975 3.960 0.001 0.000 0.686 202 G HA3 0.015 3.975 3.960 0.001 0.000 0.686 202 G C 0.165 174.943 174.900 -0.203 0.000 1.146 202 G CA -0.134 44.912 45.100 -0.090 0.000 0.913 202 G HN 0.685 nan 8.290 nan 0.000 0.554 203 I N 2.121 122.531 120.570 -0.267 0.000 2.264 203 I HA -0.078 4.092 4.170 0.001 0.000 0.248 203 I C 2.362 178.156 176.117 -0.539 0.000 1.111 203 I CA 1.509 62.549 61.300 -0.434 0.000 1.382 203 I CB -0.095 37.538 38.000 -0.612 0.000 1.060 203 I HN 0.539 nan 8.210 nan 0.000 0.418 204 L N 0.086 120.968 121.223 -0.569 0.000 2.217 204 L HA -0.104 4.237 4.340 0.001 0.000 0.211 204 L C 2.093 178.629 176.870 -0.557 0.000 1.107 204 L CA 1.518 55.872 54.840 -0.810 0.000 0.783 204 L CB -1.646 39.648 42.059 -1.275 0.000 0.919 204 L HN 0.350 nan 8.230 nan 0.000 0.442 205 N N -0.630 117.912 118.700 -0.263 0.000 2.188 205 N HA -0.125 4.615 4.740 0.001 0.000 0.184 205 N C 1.885 177.315 175.510 -0.134 0.000 1.018 205 N CA 0.862 53.892 53.050 -0.034 0.000 0.858 205 N CB -0.021 38.489 38.487 0.039 0.000 0.989 205 N HN 0.251 nan 8.380 nan 0.000 0.426 206 I N 0.761 121.147 120.570 -0.306 0.000 2.202 206 I HA -0.237 3.934 4.170 0.001 0.000 0.242 206 I C 1.936 177.722 176.117 -0.551 0.000 1.091 206 I CA 0.933 61.917 61.300 -0.526 0.000 1.368 206 I CB -0.170 37.388 38.000 -0.737 0.000 1.058 206 I HN 0.135 nan 8.210 nan 0.000 0.410 207 L N 0.127 120.998 121.223 -0.586 0.000 1.989 207 L HA -0.249 4.091 4.340 0.001 0.000 0.211 207 L C 2.640 179.288 176.870 -0.370 0.000 1.071 207 L CA 1.480 55.951 54.840 -0.615 0.000 0.749 207 L CB -0.661 40.757 42.059 -1.068 0.000 0.890 207 L HN 0.234 nan 8.230 nan 0.000 0.431 208 E N 0.138 120.165 120.200 -0.289 0.000 2.070 208 E HA -0.208 4.142 4.350 0.001 0.000 0.197 208 E C 2.014 178.678 176.600 0.106 0.000 1.004 208 E CA 2.259 58.727 56.400 0.112 0.000 0.805 208 E CB -0.236 29.610 29.700 0.245 0.000 0.744 208 E HN 0.319 nan 8.360 nan 0.000 0.451 209 T N 0.124 114.724 114.554 0.075 0.000 2.737 209 T HA -0.097 4.254 4.350 0.001 0.000 0.265 209 T C 1.808 176.646 174.700 0.231 0.000 1.038 209 T CA 1.518 63.718 62.100 0.167 0.000 1.144 209 T CB -0.561 68.463 68.868 0.259 0.000 0.866 209 T HN 0.361 nan 8.240 nan 0.000 0.434 210 A N 1.775 124.719 122.820 0.207 0.000 1.883 210 A HA -0.148 4.173 4.320 0.001 0.000 0.217 210 A C 2.378 180.093 177.584 0.218 0.000 1.186 210 A CA 1.636 53.828 52.037 0.259 0.000 0.624 210 A CB -0.558 18.456 19.000 0.024 0.000 0.822 210 A HN 0.387 nan 8.150 nan 0.000 0.444 211 R N -0.517 120.057 120.500 0.122 0.000 2.083 211 R HA -0.126 4.214 4.340 0.001 0.000 0.237 211 R C 2.036 178.416 176.300 0.133 0.000 1.137 211 R CA 1.597 57.772 56.100 0.125 0.000 0.951 211 R CB -0.339 30.055 30.300 0.157 0.000 0.851 211 R HN 0.539 nan 8.270 nan 0.000 0.434 212 N N 0.404 119.180 118.700 0.126 0.000 2.120 212 N HA -0.131 4.609 4.740 0.001 0.000 0.188 212 N C 1.658 177.199 175.510 0.051 0.000 1.024 212 N CA 1.245 54.346 53.050 0.085 0.000 0.852 212 N CB -0.137 38.398 38.487 0.081 0.000 1.003 212 N HN 0.230 nan 8.380 nan 0.000 0.424 213 R N -0.745 119.797 120.500 0.070 0.000 2.193 213 R HA 0.084 4.424 4.340 0.001 0.000 0.213 213 R C 1.167 177.301 176.300 -0.277 0.000 1.055 213 R CA 0.533 56.587 56.100 -0.076 0.000 0.995 213 R CB -0.086 30.174 30.300 -0.065 0.000 0.893 213 R HN 0.212 nan 8.270 nan 0.000 0.459 214 F N -0.146 119.759 119.950 -0.073 0.000 2.746 214 F HA 0.248 4.775 4.527 0.000 0.000 0.297 214 F C 1.319 177.073 175.800 -0.077 0.000 1.113 214 F CA 0.516 58.448 58.000 -0.112 0.000 1.367 214 F CB 0.453 39.368 39.000 -0.142 0.000 1.111 214 F HN 0.124 nan 8.300 nan 0.000 0.590 215 G N 1.697 110.541 108.800 0.074 0.000 2.326 215 G HA2 -0.167 3.794 3.960 0.001 0.000 0.286 215 G HA3 -0.167 3.794 3.960 0.001 0.000 0.286 215 G C -0.574 174.361 174.900 0.059 0.000 1.096 215 G CA 0.101 45.228 45.100 0.044 0.000 1.003 215 G HN 0.196 nan 8.290 nan 0.000 0.503 216 V N 0.128 120.082 119.914 0.066 0.000 2.735 216 V HA 0.716 4.836 4.120 0.001 0.000 0.310 216 V C 1.285 177.409 176.094 0.050 0.000 1.061 216 V CA 0.309 62.627 62.300 0.029 0.000 0.913 216 V CB 2.029 33.825 31.823 -0.044 0.000 1.005 216 V HN 0.966 nan 8.190 nan 0.000 0.428 217 S N 3.254 119.013 115.700 0.099 0.000 2.524 217 S HA 0.175 4.645 4.470 0.001 0.000 0.216 217 S C 0.039 174.773 174.600 0.223 0.000 0.987 217 S CA 0.391 58.683 58.200 0.154 0.000 0.909 217 S CB -0.022 63.278 63.200 0.168 0.000 0.781 217 S HN 0.998 nan 8.310 nan 0.000 0.521 218 Y N -0.908 119.410 120.300 0.029 0.000 2.670 218 Y HA 0.781 5.331 4.550 0.001 0.000 0.334 218 Y C -1.671 174.235 175.900 0.011 0.000 1.185 218 Y CA -2.156 55.958 58.100 0.024 0.000 1.053 218 Y CB 0.649 39.114 38.460 0.009 0.000 1.298 218 Y HN -0.087 nan 8.280 nan 0.000 0.459 219 I N 3.093 123.619 120.570 -0.074 0.000 2.418 219 I HA 0.327 4.498 4.170 0.001 0.000 0.287 219 I C 0.826 176.923 176.117 -0.033 0.000 1.008 219 I CA -0.800 60.393 61.300 -0.178 0.000 1.104 219 I CB 1.820 39.759 38.000 -0.102 0.000 1.264 219 I HN 0.989 nan 8.210 nan 0.000 0.438 220 K N 4.541 124.882 120.400 -0.098 0.000 2.032 220 K HA -0.104 4.216 4.320 0.001 0.000 0.209 220 K C 0.541 177.161 176.600 0.033 0.000 1.048 220 K CA 1.357 57.680 56.287 0.061 0.000 0.927 220 K CB 0.362 32.877 32.500 0.024 0.000 0.712 220 K HN 0.765 nan 8.250 nan 0.000 0.441 221 S N -0.893 114.795 115.700 -0.021 0.000 2.550 221 S HA 0.420 4.890 4.470 0.001 0.000 0.270 221 S C -1.253 173.330 174.600 -0.028 0.000 1.145 221 S CA -1.190 57.006 58.200 -0.007 0.000 0.852 221 S CB 1.589 64.790 63.200 0.001 0.000 1.119 221 S HN 0.136 nan 8.310 nan 0.000 0.465 222 L N 2.803 124.031 121.223 0.007 0.000 2.349 222 L HA 0.661 5.002 4.340 0.001 0.000 0.278 222 L C -1.718 175.219 176.870 0.111 0.000 0.996 222 L CA -0.937 53.917 54.840 0.024 0.000 0.825 222 L CB 1.039 43.096 42.059 -0.002 0.000 1.243 222 L HN 0.807 nan 8.230 nan 0.000 0.412 223 I N 4.554 125.176 120.570 0.087 0.000 2.466 223 I HA 0.788 4.958 4.170 0.001 0.000 0.289 223 I C 0.371 176.510 176.117 0.037 0.000 1.026 223 I CA -0.399 60.927 61.300 0.044 0.000 1.078 223 I CB 1.836 39.842 38.000 0.011 0.000 1.249 223 I HN 0.765 nan 8.210 nan 0.000 0.429 224 G N 3.864 112.610 108.800 -0.091 0.000 2.293 224 G HA2 0.240 4.200 3.960 0.001 0.000 0.282 224 G HA3 0.240 4.200 3.960 0.001 0.000 0.282 224 G C -0.746 173.927 174.900 -0.379 0.000 1.299 224 G CA -0.389 44.631 45.100 -0.133 0.000 1.018 224 G HN 0.862 nan 8.290 nan 0.000 0.478 225 G N -1.271 107.422 108.800 -0.178 0.000 2.377 225 G HA2 0.601 4.561 3.960 0.001 0.000 0.299 225 G HA3 0.601 4.561 3.960 0.001 0.000 0.299 225 G C 0.000 174.863 174.900 -0.063 0.000 1.150 225 G CA -0.225 44.742 45.100 -0.223 0.000 0.847 225 G HN 0.510 nan 8.290 nan 0.000 0.501 226 F N 0.405 120.331 119.950 -0.040 0.000 2.678 226 F HA 0.278 4.805 4.527 -0.000 0.000 0.305 226 F C 1.486 177.301 175.800 0.026 0.000 1.090 226 F CA -0.772 57.202 58.000 -0.044 0.000 1.272 226 F CB -0.782 38.191 39.000 -0.044 0.000 1.060 226 F HN 0.648 nan 8.300 nan 0.000 0.576 227 H N 0.889 119.992 119.070 0.054 0.000 2.791 227 H HA -0.142 4.415 4.556 0.001 0.000 0.302 227 H C 0.667 176.146 175.328 0.252 0.000 1.198 227 H CA 0.461 56.547 56.048 0.063 0.000 1.145 227 H CB -1.076 28.646 29.762 -0.068 0.000 1.385 227 H HN 0.309 nan 8.280 nan 0.000 0.409 228 L N 0.079 121.431 121.223 0.215 0.000 2.607 228 L HA 0.131 4.472 4.340 0.001 0.000 0.228 228 L C 1.610 178.646 176.870 0.277 0.000 1.123 228 L CA 0.022 55.028 54.840 0.278 0.000 0.890 228 L CB 0.096 42.251 42.059 0.161 0.000 1.103 228 L HN 0.030 nan 8.230 nan 0.000 0.468 229 R N 1.270 121.855 120.500 0.142 0.000 2.446 229 R HA 0.191 4.532 4.340 0.001 0.000 0.314 229 R C 1.043 177.480 176.300 0.229 0.000 1.003 229 R CA 1.109 57.269 56.100 0.100 0.000 1.018 229 R CB 0.110 30.395 30.300 -0.026 0.000 0.945 229 R HN 0.330 nan 8.270 nan 0.000 0.419 230 G N 3.483 112.424 108.800 0.234 0.000 2.179 230 G HA2 -0.287 3.673 3.960 0.001 0.000 0.220 230 G HA3 -0.287 3.673 3.960 0.001 0.000 0.220 230 G C 0.173 175.282 174.900 0.348 0.000 0.990 230 G CA 0.056 45.327 45.100 0.285 0.000 0.646 230 G HN 0.598 nan 8.290 nan 0.000 0.517 231 M N 1.562 121.297 119.600 0.225 0.000 2.243 231 M HA 0.495 4.976 4.480 0.001 0.000 0.341 231 M C 0.884 177.174 176.300 -0.016 0.000 1.130 231 M CA -0.296 54.887 55.300 -0.194 0.000 1.162 231 M CB 0.584 32.847 32.600 -0.562 0.000 1.497 231 M HN 0.320 nan 8.290 nan 0.000 0.456 232 E N 3.241 123.400 120.200 -0.069 0.000 2.452 232 E HA -0.126 4.225 4.350 0.001 0.000 0.261 232 E C 0.609 177.154 176.600 -0.092 0.000 0.987 232 E CA 0.654 57.027 56.400 -0.046 0.000 0.926 232 E CB 0.599 30.264 29.700 -0.059 0.000 0.934 232 E HN 0.763 nan 8.360 nan 0.000 0.452 233 E N 2.888 122.964 120.200 -0.205 0.000 2.065 233 E HA -0.327 4.024 4.350 0.001 0.000 0.201 233 E C 1.152 177.528 176.600 -0.372 0.000 1.016 233 E CA 1.716 57.758 56.400 -0.596 0.000 0.818 233 E CB 0.073 29.186 29.700 -0.977 0.000 0.749 233 E HN 0.657 nan 8.360 nan 0.000 0.453 234 E N 0.528 120.577 120.200 -0.251 0.000 2.077 234 E HA -0.178 4.173 4.350 0.001 0.000 0.193 234 E C 2.019 178.553 176.600 -0.109 0.000 0.989 234 E CA 0.996 57.300 56.400 -0.161 0.000 0.800 234 E CB -0.127 29.502 29.700 -0.119 0.000 0.746 234 E HN 0.283 nan 8.360 nan 0.000 0.452 235 K N 0.270 120.607 120.400 -0.105 0.000 2.147 235 K HA -0.088 4.232 4.320 0.001 0.000 0.205 235 K C 2.163 178.715 176.600 -0.080 0.000 1.049 235 K CA 0.936 57.166 56.287 -0.095 0.000 0.936 235 K CB 0.029 32.450 32.500 -0.131 0.000 0.722 235 K HN -0.036 nan 8.250 nan 0.000 0.446 236 V N 1.646 121.531 119.914 -0.048 0.000 2.307 236 V HA -0.240 3.880 4.120 0.001 0.000 0.245 236 V C 1.940 178.048 176.094 0.023 0.000 1.045 236 V CA 1.662 63.978 62.300 0.028 0.000 1.024 236 V CB -0.364 31.575 31.823 0.193 0.000 0.651 236 V HN 0.281 nan 8.190 nan 0.000 0.449 237 K N -0.097 120.302 120.400 -0.002 0.000 2.097 237 K HA -0.198 4.122 4.320 0.001 0.000 0.206 237 K C 1.904 178.492 176.600 -0.021 0.000 1.049 237 K CA 1.630 57.911 56.287 -0.010 0.000 0.933 237 K CB -0.333 32.140 32.500 -0.044 0.000 0.717 237 K HN 0.442 nan 8.250 nan 0.000 0.442 238 D N 1.133 121.513 120.400 -0.033 0.000 2.097 238 D HA -0.128 4.513 4.640 0.001 0.000 0.195 238 D C 1.912 178.195 176.300 -0.029 0.000 0.989 238 D CA 1.028 55.011 54.000 -0.027 0.000 0.827 238 D CB -0.172 40.612 40.800 -0.028 0.000 0.966 238 D HN 0.156 nan 8.370 nan 0.000 0.456 239 I N 1.182 121.724 120.570 -0.046 0.000 2.208 239 I HA -0.284 3.886 4.170 0.001 0.000 0.245 239 I C 2.481 178.558 176.117 -0.067 0.000 1.097 239 I CA 1.075 62.328 61.300 -0.078 0.000 1.363 239 I CB -0.149 37.794 38.000 -0.095 0.000 1.051 239 I HN -0.075 nan 8.210 nan 0.000 0.413 240 A N 0.777 123.579 122.820 -0.030 0.000 1.883 240 A HA -0.229 4.091 4.320 0.001 0.000 0.217 240 A C 2.394 179.970 177.584 -0.013 0.000 1.186 240 A CA 1.633 53.661 52.037 -0.015 0.000 0.624 240 A CB -0.594 18.411 19.000 0.008 0.000 0.822 240 A HN 0.323 nan 8.150 nan 0.000 0.444 241 R N -0.551 119.943 120.500 -0.010 0.000 2.081 241 R HA -0.111 4.229 4.340 0.001 0.000 0.235 241 R C 2.234 178.539 176.300 0.008 0.000 1.131 241 R CA 1.703 57.802 56.100 -0.003 0.000 0.960 241 R CB -0.270 30.026 30.300 -0.006 0.000 0.856 241 R HN 0.479 nan 8.270 nan 0.000 0.436 242 K N 0.555 120.962 120.400 0.012 0.000 2.097 242 K HA -0.061 4.260 4.320 0.001 0.000 0.205 242 K C 2.000 178.679 176.600 0.131 0.000 1.050 242 K CA 1.063 57.386 56.287 0.060 0.000 0.938 242 K CB -0.084 32.447 32.500 0.053 0.000 0.718 242 K HN 0.099 nan 8.250 nan 0.000 0.442 243 I N 1.240 121.828 120.570 0.030 0.000 2.151 243 I HA -0.348 3.822 4.170 0.001 0.000 0.243 243 I C 2.175 178.333 176.117 0.067 0.000 1.080 243 I CA 1.506 62.811 61.300 0.007 0.000 1.339 243 I CB -0.227 37.717 38.000 -0.093 0.000 1.039 243 I HN 0.262 nan 8.210 nan 0.000 0.409 244 E N 0.474 120.697 120.200 0.038 0.000 2.058 244 E HA -0.267 4.084 4.350 0.001 0.000 0.194 244 E C 2.087 178.708 176.600 0.035 0.000 0.997 244 E CA 1.352 57.772 56.400 0.033 0.000 0.801 244 E CB -0.109 29.599 29.700 0.013 0.000 0.746 244 E HN 0.515 nan 8.360 nan 0.000 0.450 245 E N -0.274 119.939 120.200 0.021 0.000 2.209 245 E HA -0.191 4.159 4.350 0.001 0.000 0.196 245 E C 1.401 177.946 176.600 -0.092 0.000 0.993 245 E CA 0.806 57.180 56.400 -0.043 0.000 0.819 245 E CB -0.070 29.582 29.700 -0.080 0.000 0.745 245 E HN 0.373 nan 8.360 nan 0.000 0.477 246 Y N -0.099 120.189 120.300 -0.021 0.000 2.578 246 Y HA 0.055 4.605 4.550 0.001 0.000 0.297 246 Y C 1.445 177.352 175.900 0.011 0.000 1.176 246 Y CA 0.598 58.688 58.100 -0.018 0.000 1.315 246 Y CB 0.549 38.970 38.460 -0.064 0.000 1.031 246 Y HN 0.081 nan 8.280 nan 0.000 0.524 247 G N 0.585 109.460 108.800 0.124 0.000 2.246 247 G HA2 -0.260 3.701 3.960 0.001 0.000 0.273 247 G HA3 -0.260 3.701 3.960 0.001 0.000 0.273 247 G C -0.335 174.657 174.900 0.154 0.000 1.055 247 G CA 0.196 45.376 45.100 0.132 0.000 0.851 247 G HN 0.113 nan 8.290 nan 0.000 0.500 248 V N 0.385 120.362 119.914 0.105 0.000 2.405 248 V HA 0.206 4.327 4.120 0.001 0.000 0.264 248 V C 1.615 177.751 176.094 0.070 0.000 1.048 248 V CA 0.472 62.814 62.300 0.069 0.000 0.966 248 V CB 1.294 33.124 31.823 0.012 0.000 1.015 248 V HN 0.475 nan 8.190 nan 0.000 0.477 249 K N 3.089 123.544 120.400 0.091 0.000 2.167 249 K HA 0.059 4.380 4.320 0.001 0.000 0.203 249 K C 0.757 177.388 176.600 0.052 0.000 1.052 249 K CA 0.860 57.191 56.287 0.074 0.000 0.956 249 K CB 0.290 32.849 32.500 0.098 0.000 0.735 249 K HN 0.490 nan 8.250 nan 0.000 0.451 250 K N 0.737 121.168 120.400 0.051 0.000 2.535 250 K HA 0.263 4.583 4.320 0.001 0.000 0.251 250 K C -1.792 174.842 176.600 0.057 0.000 0.942 250 K CA -0.493 55.823 56.287 0.048 0.000 0.798 250 K CB 2.206 34.731 32.500 0.042 0.000 1.267 250 K HN -0.255 nan 8.250 nan 0.000 0.434 251 V N 4.799 124.758 119.914 0.076 0.000 2.487 251 V HA 0.473 4.593 4.120 0.001 0.000 0.298 251 V C -1.051 175.102 176.094 0.098 0.000 1.028 251 V CA -1.011 61.358 62.300 0.116 0.000 0.860 251 V CB 1.334 33.259 31.823 0.170 0.000 0.991 251 V HN 0.554 nan 8.190 nan 0.000 0.427 252 L N 3.914 125.173 121.223 0.061 0.000 2.322 252 L HA 0.842 5.183 4.340 0.001 0.000 0.281 252 L C 0.089 176.883 176.870 -0.127 0.000 1.014 252 L CA 0.265 55.098 54.840 -0.013 0.000 0.815 252 L CB 1.472 43.514 42.059 -0.029 0.000 1.247 252 L HN 0.813 nan 8.230 nan 0.000 0.421 253 T N 0.875 115.275 114.554 -0.257 0.000 2.843 253 T HA 0.897 5.247 4.350 0.001 0.000 0.302 253 T C -0.350 173.907 174.700 -0.740 0.000 1.232 253 T CA 0.234 62.031 62.100 -0.506 0.000 1.009 253 T CB 1.997 70.540 68.868 -0.540 0.000 1.254 253 T HN 0.934 nan 8.240 nan 0.000 0.504 254 G N 0.997 109.382 108.800 -0.692 0.000 2.498 254 G HA2 0.437 4.398 3.960 0.001 0.000 0.181 254 G HA3 0.437 4.398 3.960 0.001 0.000 0.181 254 G C -0.101 174.634 174.900 -0.275 0.000 1.169 254 G CA 1.326 45.976 45.100 -0.751 0.000 0.992 254 G HN 1.323 nan 8.290 nan 0.000 0.490 255 H N -1.068 117.859 119.070 -0.238 0.000 1.452 255 H HA -0.351 4.205 4.556 0.000 0.000 0.090 255 H C 2.078 177.390 175.328 -0.027 0.000 0.740 255 H CA 4.076 60.054 56.048 -0.116 0.000 1.901 255 H CB -1.437 28.237 29.762 -0.147 0.000 2.257 255 H HN 1.631 nan 8.280 nan 0.000 0.961 256 c N -0.069 118.206 118.600 -0.543 0.000 2.626 256 c HA 0.371 4.942 4.570 0.001 0.000 0.266 256 c C 2.541 176.515 174.090 -0.193 0.000 1.317 256 c CA 0.515 56.600 56.329 -0.407 0.000 1.716 256 c CB -1.507 40.720 42.510 -0.472 0.000 1.819 256 c HN 0.668 nan 8.230 nan 0.000 0.578 257 T N 1.115 115.579 114.554 -0.150 0.000 2.720 257 T HA 0.294 4.645 4.350 0.001 0.000 0.268 257 T C 1.198 175.900 174.700 0.003 0.000 1.037 257 T CA 2.354 64.415 62.100 -0.065 0.000 1.144 257 T CB -0.775 67.995 68.868 -0.163 0.000 0.864 257 T HN 1.545 nan 8.240 nan 0.000 0.444 258 G N -0.023 108.780 108.800 0.004 0.000 2.784 258 G HA2 -0.083 3.877 3.960 0.001 0.000 0.686 258 G HA3 -0.083 3.877 3.960 0.001 0.000 0.686 258 G C 0.263 175.201 174.900 0.064 0.000 1.156 258 G CA -0.614 44.502 45.100 0.028 0.000 0.757 258 G HN 0.084 nan 8.290 nan 0.000 0.642 259 I N 1.162 121.756 120.570 0.040 0.000 2.163 259 I HA -0.043 4.127 4.170 0.001 0.000 0.240 259 I C 2.464 178.554 176.117 -0.044 0.000 1.081 259 I CA 1.927 63.251 61.300 0.040 0.000 1.353 259 I CB -1.041 36.953 38.000 -0.010 0.000 1.054 259 I HN 0.621 nan 8.210 nan 0.000 0.407 260 D N 1.001 121.297 120.400 -0.175 0.000 2.123 260 D HA -0.199 4.442 4.640 0.001 0.000 0.196 260 D C 2.126 177.877 176.300 -0.914 0.000 0.992 260 D CA 1.294 54.989 54.000 -0.509 0.000 0.833 260 D CB -0.132 40.416 40.800 -0.419 0.000 0.954 260 D HN 0.335 nan 8.370 nan 0.000 0.455 261 E N -0.667 119.268 120.200 -0.441 0.000 2.152 261 E HA -0.127 4.223 4.350 0.001 0.000 0.192 261 E C 1.823 178.392 176.600 -0.052 0.000 0.983 261 E CA 0.351 56.621 56.400 -0.216 0.000 0.818 261 E CB -0.397 29.324 29.700 0.035 0.000 0.758 261 E HN 0.426 nan 8.360 nan 0.000 0.467 262 Y N 1.034 121.279 120.300 -0.092 0.000 2.128 262 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 262 Y C 2.289 178.178 175.900 -0.018 0.000 1.154 262 Y CA 2.024 60.124 58.100 0.000 0.000 1.149 262 Y CB -0.748 37.778 38.460 0.109 0.000 0.976 262 Y HN 0.051 nan 8.280 nan 0.000 0.505 263 G N -0.309 108.391 108.800 -0.166 0.000 2.440 263 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 263 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 263 G C 1.393 176.241 174.900 -0.087 0.000 1.154 263 G CA 1.114 46.087 45.100 -0.213 0.000 0.767 263 G HN 0.426 nan 8.290 nan 0.000 0.552 264 F N 0.752 120.676 119.950 -0.043 0.000 2.146 264 F HA 0.135 4.662 4.527 0.000 0.000 0.298 264 F C 2.626 178.387 175.800 -0.064 0.000 1.096 264 F CA 0.023 57.999 58.000 -0.041 0.000 1.275 264 F CB -1.013 37.978 39.000 -0.015 0.000 1.008 264 F HN 0.046 nan 8.300 nan 0.000 0.480 265 L N -0.131 121.144 121.223 0.086 0.000 2.046 265 L HA -0.216 4.125 4.340 0.001 0.000 0.208 265 L C 2.492 179.320 176.870 -0.069 0.000 1.077 265 L CA 1.484 56.334 54.840 0.016 0.000 0.747 265 L CB -0.634 41.445 42.059 0.033 0.000 0.896 265 L HN 0.087 nan 8.230 nan 0.000 0.432 266 K N 0.184 120.460 120.400 -0.207 0.000 2.211 266 K HA -0.153 4.167 4.320 0.001 0.000 0.203 266 K C 2.264 178.809 176.600 -0.092 0.000 1.050 266 K CA 1.340 57.492 56.287 -0.226 0.000 0.945 266 K CB 0.025 32.270 32.500 -0.426 0.000 0.732 266 K HN 0.339 nan 8.250 nan 0.000 0.451 267 S N -0.659 115.021 115.700 -0.034 0.000 2.442 267 S HA -0.081 4.389 4.470 0.001 0.000 0.236 267 S C 1.711 176.308 174.600 -0.004 0.000 1.007 267 S CA 1.136 59.338 58.200 0.002 0.000 0.965 267 S CB -0.041 63.186 63.200 0.045 0.000 0.773 267 S HN 0.101 nan 8.310 nan 0.000 0.504 268 V N 0.471 120.381 119.914 -0.007 0.000 2.627 268 V HA 0.193 4.313 4.120 0.001 0.000 0.239 268 V C 2.197 178.284 176.094 -0.011 0.000 1.077 268 V CA 0.490 62.785 62.300 -0.007 0.000 1.103 268 V CB -0.466 31.355 31.823 -0.002 0.000 0.802 268 V HN 0.341 nan 8.190 nan 0.000 0.482 269 L N -0.320 120.893 121.223 -0.017 0.000 2.313 269 L HA 0.121 4.462 4.340 0.001 0.000 0.214 269 L C 1.434 178.296 176.870 -0.014 0.000 1.119 269 L CA 1.091 55.925 54.840 -0.011 0.000 0.809 269 L CB -1.454 40.603 42.059 -0.004 0.000 0.933 269 L HN 0.415 nan 8.230 nan 0.000 0.449 270 K N -0.544 119.839 120.400 -0.028 0.000 1.699 270 K HA -0.324 3.996 4.320 0.001 0.000 0.127 270 K C 0.967 177.562 176.600 -0.009 0.000 1.157 270 K CA 1.927 58.201 56.287 -0.021 0.000 0.341 270 K CB -1.251 31.242 32.500 -0.011 0.000 0.645 270 K HN 0.048 nan 8.250 nan 0.000 0.848 271 D N 1.107 121.508 120.400 0.002 0.000 2.350 271 D HA -0.035 4.606 4.640 0.001 0.000 0.216 271 D C 1.366 177.680 176.300 0.023 0.000 0.968 271 D CA 0.978 54.986 54.000 0.014 0.000 0.894 271 D CB -0.002 40.804 40.800 0.011 0.000 0.909 271 D HN 0.265 nan 8.370 nan 0.000 0.520 272 K N -0.125 120.287 120.400 0.020 0.000 2.366 272 K HA 0.093 4.414 4.320 0.001 0.000 0.198 272 K C 0.935 177.564 176.600 0.049 0.000 1.044 272 K CA 0.169 56.474 56.287 0.031 0.000 0.973 272 K CB 1.019 33.534 32.500 0.025 0.000 0.767 272 K HN 0.155 nan 8.250 nan 0.000 0.475 273 I N 0.334 120.935 120.570 0.051 0.000 2.441 273 I HA 0.133 4.303 4.170 0.001 0.000 0.295 273 I C -0.964 175.252 176.117 0.165 0.000 0.994 273 I CA -0.331 61.025 61.300 0.093 0.000 1.144 273 I CB 1.887 39.916 38.000 0.049 0.000 1.314 273 I HN -0.150 nan 8.210 nan 0.000 0.445 274 S N 4.678 120.517 115.700 0.232 0.000 2.595 274 S HA 0.456 4.926 4.470 0.001 0.000 0.281 274 S C -1.458 173.281 174.600 0.232 0.000 1.117 274 S CA -0.372 57.981 58.200 0.256 0.000 0.873 274 S CB 1.551 64.823 63.200 0.120 0.000 1.108 274 S HN 0.498 nan 8.310 nan 0.000 0.477 275 Y N 1.355 121.639 120.300 -0.027 0.000 2.320 275 Y HA 0.476 5.027 4.550 0.001 0.000 0.324 275 Y C -0.097 175.712 175.900 -0.152 0.000 1.190 275 Y CA -0.496 57.436 58.100 -0.281 0.000 1.215 275 Y CB 0.718 38.873 38.460 -0.509 0.000 1.221 275 Y HN 0.429 nan 8.280 nan 0.000 0.486 276 L N 5.461 126.384 121.223 -0.500 0.000 2.865 276 L HA 0.233 4.574 4.340 0.001 0.000 0.233 276 L C -0.034 176.808 176.870 -0.047 0.000 1.320 276 L CA 0.044 54.738 54.840 -0.244 0.000 1.225 276 L CB -1.295 40.562 42.059 -0.338 0.000 1.542 276 L HN 0.652 nan 8.230 nan 0.000 0.432 277 T N -0.258 114.383 114.554 0.145 0.000 2.928 277 T HA 0.059 4.409 4.350 0.001 0.000 0.305 277 T C 0.823 175.543 174.700 0.034 0.000 1.035 277 T CA -0.154 62.055 62.100 0.180 0.000 1.145 277 T CB 0.091 69.079 68.868 0.201 0.000 0.963 277 T HN 0.369 nan 8.240 nan 0.000 0.545 278 T N 3.454 118.018 114.554 0.017 0.000 2.923 278 T HA 0.142 4.492 4.350 0.001 0.000 0.304 278 T C 1.336 175.912 174.700 -0.206 0.000 1.044 278 T CA 1.052 63.120 62.100 -0.052 0.000 1.141 278 T CB -0.022 68.844 68.868 -0.004 0.000 1.023 278 T HN 1.129 nan 8.240 nan 0.000 0.533 279 S N 0.793 116.337 115.700 -0.261 0.000 2.427 279 S HA -0.215 4.256 4.470 0.001 0.000 0.253 279 S C 0.514 174.948 174.600 -0.278 0.000 1.246 279 S CA 0.883 58.784 58.200 -0.498 0.000 1.421 279 S CB -2.431 59.903 63.200 -1.443 0.000 1.769 279 S HN 1.415 nan 8.310 nan 0.000 0.620 280 S N 1.197 116.802 115.700 -0.159 0.000 2.580 280 S HA 0.705 5.175 4.470 0.001 0.000 0.274 280 S C -0.049 174.520 174.600 -0.052 0.000 1.329 280 S CA 0.081 58.226 58.200 -0.091 0.000 1.036 280 S CB 1.547 64.716 63.200 -0.052 0.000 0.919 280 S HN 0.814 nan 8.310 nan 0.000 0.515 281 S N 2.255 117.935 115.700 -0.033 0.000 2.530 281 S HA 0.532 5.003 4.470 0.001 0.000 0.322 281 S C -0.478 174.120 174.600 -0.004 0.000 1.085 281 S CA -0.703 57.491 58.200 -0.010 0.000 1.096 281 S CB 0.140 63.340 63.200 0.001 0.000 0.988 281 S HN 0.687 nan 8.310 nan 0.000 0.466 282 I N 2.818 123.388 120.570 0.001 0.000 2.418 282 I HA 0.374 4.544 4.170 0.001 0.000 0.287 282 I C -0.283 175.841 176.117 0.011 0.000 1.008 282 I CA -1.025 60.278 61.300 0.004 0.000 1.104 282 I CB 1.813 39.814 38.000 0.001 0.000 1.264 282 I HN 0.342 nan 8.210 nan 0.000 0.438 283 V N 8.273 128.195 119.914 0.014 0.000 2.406 283 V HA 0.368 4.489 4.120 0.001 0.000 0.272 283 V C 0.308 176.412 176.094 0.017 0.000 1.043 283 V CA -0.079 62.232 62.300 0.017 0.000 0.915 283 V CB 1.478 33.313 31.823 0.020 0.000 0.988 283 V HN 0.506 nan 8.190 nan 0.000 0.466 284 V N 0.000 119.923 119.914 0.016 0.000 2.409 284 V HA 0.000 4.120 4.120 0.001 0.000 0.244 284 V CA 0.000 62.309 62.300 0.015 0.000 1.235 284 V CB 0.000 31.827 31.823 0.007 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556