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 1pmm_1_E DATA FIRST_RESID 4 DATA SEQUENCE KQVTDLRSEL LDSRFGAKSI STIAESKRFP LHEMRDDVAF QIINDELYLD DATA SEQUENCE GNARQNLATF CQTWDDENVH KLMDLSINKN WIDKEEYPQS AAIDLRCVNM DATA SEQUENCE VADLWHAPAP KNGQAVGTNT IGSSEACMLG GMAMKWRWRK RMEAAGKPTD DATA SEQUENCE KPNLVCGPVQ ICWHKFARYW DVELREIPMR PGQLFMDPKR MIEACDENTI DATA SEQUENCE GVVPTFGVTY TGNYEFPQPL HDALDKFQAD TGIDIDMHID AASGGFLAPF DATA SEQUENCE VAPDIVWDFR LPRVKSISAS GHKFGLAPLG CGWVIWRDEE ALPQELVFNV DATA SEQUENCE DYLGGQIGTF AINFSRPAGQ VIAQYYEFLR LGREGYTKVQ NASYQVAAYL DATA SEQUENCE ADEIAKLGPY EFICTGRPDE GIPAVCFKLK DGEDPGYTLY DLSERLRLRG DATA SEQUENCE WQVPAFTLGG EATDIVVMRI MCRRGFEMDF AELLLEDYKA SLKYLSDHP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.593 176.600 -0.011 0.000 0.988 4 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 5 Q N 1.079 120.871 119.800 -0.013 0.000 2.014 5 Q HA -0.074 4.249 4.340 -0.028 0.000 0.207 5 Q C 1.501 177.490 176.000 -0.019 0.000 0.993 5 Q CA 2.885 58.677 55.803 -0.019 0.000 0.850 5 Q CB -0.415 28.313 28.738 -0.017 0.000 0.916 5 Q HN 0.174 nan 8.270 nan 0.000 0.417 6 V N 0.221 120.126 119.914 -0.014 0.000 2.407 6 V HA -0.272 3.831 4.120 -0.028 0.000 0.248 6 V C 2.238 178.324 176.094 -0.013 0.000 1.055 6 V CA 2.123 64.415 62.300 -0.013 0.000 1.049 6 V CB -1.141 30.677 31.823 -0.010 0.000 0.662 6 V HN 0.483 nan 8.190 nan 0.000 0.455 7 T N -0.212 114.335 114.554 -0.011 0.000 2.708 7 T HA -0.189 4.143 4.350 -0.028 0.000 0.266 7 T C 1.673 176.366 174.700 -0.012 0.000 1.037 7 T CA 1.743 63.837 62.100 -0.009 0.000 1.146 7 T CB -0.374 68.490 68.868 -0.007 0.000 0.865 7 T HN 0.495 nan 8.240 nan 0.000 0.435 8 D N 0.899 121.290 120.400 -0.015 0.000 2.144 8 D HA -0.023 4.600 4.640 -0.028 0.000 0.200 8 D C 2.063 178.350 176.300 -0.022 0.000 0.978 8 D CA 0.501 54.490 54.000 -0.018 0.000 0.833 8 D CB -0.357 40.429 40.800 -0.023 0.000 0.961 8 D HN 0.173 nan 8.370 nan 0.000 0.470 9 L N 1.348 122.557 121.223 -0.024 0.000 2.046 9 L HA -0.106 4.217 4.340 -0.028 0.000 0.208 9 L C 2.310 179.169 176.870 -0.019 0.000 1.077 9 L CA 1.540 56.365 54.840 -0.025 0.000 0.747 9 L CB -0.454 41.591 42.059 -0.024 0.000 0.896 9 L HN -0.150 nan 8.230 nan 0.000 0.432 10 R N -1.054 119.437 120.500 -0.015 0.000 2.083 10 R HA -0.153 4.170 4.340 -0.028 0.000 0.237 10 R C 2.197 178.490 176.300 -0.012 0.000 1.137 10 R CA 1.829 57.922 56.100 -0.012 0.000 0.951 10 R CB -0.298 29.997 30.300 -0.009 0.000 0.851 10 R HN 0.433 nan 8.270 nan 0.000 0.434 11 S N 0.642 116.335 115.700 -0.011 0.000 2.382 11 S HA -0.131 4.322 4.470 -0.028 0.000 0.228 11 S C 1.606 176.197 174.600 -0.014 0.000 1.027 11 S CA 1.345 59.539 58.200 -0.010 0.000 0.991 11 S CB -0.164 63.031 63.200 -0.008 0.000 0.823 11 S HN 0.443 nan 8.310 nan 0.000 0.469 12 E N 0.380 120.569 120.200 -0.019 0.000 2.118 12 E HA -0.164 4.169 4.350 -0.028 0.000 0.195 12 E C 2.031 178.618 176.600 -0.022 0.000 0.992 12 E CA 0.978 57.365 56.400 -0.023 0.000 0.804 12 E CB -0.170 29.514 29.700 -0.028 0.000 0.741 12 E HN 0.308 nan 8.360 nan 0.000 0.458 13 L N 0.196 121.407 121.223 -0.019 0.000 2.095 13 L HA -0.062 4.261 4.340 -0.028 0.000 0.204 13 L C 1.855 178.715 176.870 -0.016 0.000 1.080 13 L CA 1.490 56.319 54.840 -0.018 0.000 0.759 13 L CB 0.010 42.060 42.059 -0.015 0.000 0.914 13 L HN 0.046 nan 8.230 nan 0.000 0.439 14 L N -1.092 120.123 121.223 -0.013 0.000 2.463 14 L HA 0.135 4.457 4.340 -0.028 0.000 0.219 14 L C 0.174 177.039 176.870 -0.008 0.000 1.088 14 L CA -0.392 54.442 54.840 -0.010 0.000 0.849 14 L CB -0.445 41.611 42.059 -0.006 0.000 1.012 14 L HN 0.112 nan 8.230 nan 0.000 0.468 15 D N 1.342 121.736 120.400 -0.010 0.000 2.449 15 D HA 0.044 4.666 4.640 -0.028 0.000 0.236 15 D C 0.569 176.861 176.300 -0.013 0.000 1.149 15 D CA 0.271 54.267 54.000 -0.007 0.000 0.878 15 D CB 0.815 41.610 40.800 -0.008 0.000 1.198 15 D HN 0.098 nan 8.370 nan 0.000 0.446 16 S N 1.483 117.183 115.700 -0.001 0.000 2.624 16 S HA 0.150 4.603 4.470 -0.028 0.000 0.263 16 S C 1.268 175.837 174.600 -0.052 0.000 1.287 16 S CA -0.728 57.469 58.200 -0.005 0.000 0.990 16 S CB 1.479 64.703 63.200 0.040 0.000 0.950 16 S HN 0.541 nan 8.310 nan 0.000 0.561 17 R N -0.164 120.259 120.500 -0.128 0.000 2.113 17 R HA -0.145 4.178 4.340 -0.028 0.000 0.244 17 R C 1.210 177.240 176.300 -0.451 0.000 1.142 17 R CA 2.085 57.980 56.100 -0.342 0.000 0.953 17 R CB -0.469 29.505 30.300 -0.543 0.000 0.860 17 R HN 0.764 nan 8.270 nan 0.000 0.438 18 F N -1.565 118.396 119.950 0.018 0.000 2.776 18 F HA 0.279 4.788 4.527 -0.031 0.000 0.300 18 F C 2.024 177.829 175.800 0.009 0.000 1.116 18 F CA 0.597 58.605 58.000 0.014 0.000 1.375 18 F CB 0.350 39.359 39.000 0.015 0.000 1.109 18 F HN 0.148 nan 8.300 nan 0.000 0.585 19 G N -0.186 108.683 108.800 0.115 0.000 2.838 19 G HA2 0.295 4.238 3.960 -0.028 0.000 0.210 19 G HA3 0.295 4.238 3.960 -0.028 0.000 0.210 19 G C 0.788 175.709 174.900 0.035 0.000 1.153 19 G CA 0.344 45.489 45.100 0.075 0.000 0.778 19 G HN 0.313 nan 8.290 nan 0.000 0.539 20 A N 0.476 123.300 122.820 0.006 0.000 2.483 20 A HA 0.398 4.701 4.320 -0.028 0.000 0.238 20 A C 1.553 179.137 177.584 0.000 0.000 1.070 20 A CA 0.608 52.639 52.037 -0.011 0.000 0.770 20 A CB 0.536 19.511 19.000 -0.041 0.000 1.008 20 A HN 0.288 nan 8.150 nan 0.000 0.497 21 K N 1.527 121.925 120.400 -0.003 0.000 2.057 21 K HA -0.148 4.155 4.320 -0.028 0.000 0.207 21 K C 1.888 178.488 176.600 0.001 0.000 1.049 21 K CA 2.310 58.598 56.287 0.002 0.000 0.931 21 K CB -0.287 32.211 32.500 -0.003 0.000 0.714 21 K HN 0.788 nan 8.250 nan 0.000 0.440 22 S N -0.074 115.621 115.700 -0.008 0.000 2.500 22 S HA -0.109 4.344 4.470 -0.028 0.000 0.239 22 S C 1.687 176.283 174.600 -0.007 0.000 0.989 22 S CA 0.978 59.173 58.200 -0.008 0.000 0.951 22 S CB -0.366 62.825 63.200 -0.014 0.000 0.759 22 S HN 0.466 nan 8.310 nan 0.000 0.523 23 I N 1.906 122.473 120.570 -0.005 0.000 3.941 23 I HA 0.156 4.309 4.170 -0.028 0.000 0.335 23 I C 1.435 177.574 176.117 0.036 0.000 1.402 23 I CA 0.194 61.499 61.300 0.007 0.000 1.112 23 I CB 0.185 38.179 38.000 -0.011 0.000 1.043 23 I HN 0.437 nan 8.210 nan 0.000 0.395 24 S N -1.008 114.709 115.700 0.028 0.000 2.593 24 S HA 0.094 4.547 4.470 -0.028 0.000 0.217 24 S C 0.834 175.449 174.600 0.024 0.000 0.966 24 S CA 0.151 58.370 58.200 0.032 0.000 0.914 24 S CB -0.550 62.665 63.200 0.025 0.000 0.776 24 S HN 0.462 nan 8.310 nan 0.000 0.523 25 T N -0.654 113.911 114.554 0.018 0.000 2.926 25 T HA 0.704 5.037 4.350 -0.028 0.000 0.289 25 T C -0.171 174.534 174.700 0.009 0.000 1.054 25 T CA -1.061 61.047 62.100 0.013 0.000 1.015 25 T CB 0.876 69.750 68.868 0.010 0.000 1.167 25 T HN 0.181 nan 8.240 nan 0.000 0.526 26 I N 1.696 122.269 120.570 0.004 0.000 2.575 26 I HA 0.424 4.577 4.170 -0.028 0.000 0.285 26 I C 1.240 177.351 176.117 -0.010 0.000 1.085 26 I CA -0.785 60.514 61.300 -0.001 0.000 1.403 26 I CB 0.781 38.780 38.000 -0.003 0.000 1.409 26 I HN 0.938 nan 8.210 nan 0.000 0.557 27 A N 5.033 127.842 122.820 -0.018 0.000 2.498 27 A HA 0.065 4.368 4.320 -0.028 0.000 0.239 27 A C 0.208 177.771 177.584 -0.035 0.000 1.068 27 A CA -0.197 51.821 52.037 -0.031 0.000 0.766 27 A CB 0.130 19.105 19.000 -0.043 0.000 1.003 27 A HN 0.735 nan 8.150 nan 0.000 0.497 28 E N 0.805 120.979 120.200 -0.045 0.000 2.413 28 E HA 0.219 4.551 4.350 -0.028 0.000 0.263 28 E C 0.854 177.423 176.600 -0.051 0.000 1.015 28 E CA 1.116 57.488 56.400 -0.046 0.000 0.916 28 E CB 0.405 30.068 29.700 -0.062 0.000 0.947 28 E HN 0.697 nan 8.360 nan 0.000 0.440 29 S N 2.297 117.975 115.700 -0.037 0.000 2.820 29 S HA 0.233 4.686 4.470 -0.028 0.000 0.265 29 S C 0.692 175.279 174.600 -0.021 0.000 1.043 29 S CA -0.443 57.737 58.200 -0.034 0.000 1.245 29 S CB 0.203 63.387 63.200 -0.027 0.000 1.187 29 S HN 0.429 nan 8.310 nan 0.000 0.673 30 K N 0.716 121.108 120.400 -0.014 0.000 2.325 30 K HA 0.380 4.683 4.320 -0.028 0.000 0.203 30 K C 0.441 177.050 176.600 0.015 0.000 1.128 30 K CA 0.160 56.447 56.287 -0.000 0.000 0.931 30 K CB 0.479 32.980 32.500 0.001 0.000 1.125 30 K HN 0.171 nan 8.250 nan 0.000 0.487 31 R N 0.099 120.610 120.500 0.018 0.000 2.867 31 R HA 0.284 4.607 4.340 -0.028 0.000 0.268 31 R C -1.038 175.304 176.300 0.069 0.000 1.014 31 R CA -0.910 55.224 56.100 0.058 0.000 0.946 31 R CB 1.075 31.408 30.300 0.054 0.000 1.208 31 R HN -0.131 nan 8.270 nan 0.000 0.477 32 F N 2.559 122.496 119.950 -0.022 0.000 2.608 32 F HA 0.104 4.614 4.527 -0.028 0.000 0.380 32 F C -1.536 174.246 175.800 -0.029 0.000 1.083 32 F CA -0.730 57.256 58.000 -0.023 0.000 1.266 32 F CB 0.375 39.360 39.000 -0.025 0.000 1.076 32 F HN 0.242 nan 8.300 nan 0.000 0.574 33 P HA -0.035 nan 4.420 nan 0.000 0.269 33 P C 0.281 177.617 177.300 0.060 0.000 1.215 33 P CA -0.222 62.864 63.100 -0.023 0.000 0.780 33 P CB 0.693 32.339 31.700 -0.090 0.000 0.898 34 L N 2.102 123.315 121.223 -0.016 0.000 2.084 34 L HA 0.083 4.406 4.340 -0.028 0.000 0.202 34 L C 0.808 177.567 176.870 -0.186 0.000 1.074 34 L CA 1.680 56.440 54.840 -0.135 0.000 0.757 34 L CB -0.626 41.252 42.059 -0.303 0.000 0.918 34 L HN 0.347 nan 8.230 nan 0.000 0.444 35 H N 0.312 119.406 119.070 0.040 0.000 2.544 35 H HA 0.378 4.917 4.556 -0.029 0.000 0.342 35 H C -0.398 174.944 175.328 0.023 0.000 1.185 35 H CA -0.752 55.314 56.048 0.030 0.000 1.264 35 H CB 0.702 30.474 29.762 0.017 0.000 1.607 35 H HN 0.273 nan 8.280 nan 0.000 0.550 36 E N 1.125 121.433 120.200 0.181 0.000 2.371 36 E HA 0.319 4.652 4.350 -0.028 0.000 0.257 36 E C 0.176 176.816 176.600 0.066 0.000 1.134 36 E CA -0.306 56.149 56.400 0.091 0.000 0.919 36 E CB 1.105 30.845 29.700 0.067 0.000 1.025 36 E HN 0.437 nan 8.360 nan 0.000 0.438 37 M N -1.102 118.518 119.600 0.033 0.000 2.664 37 M HA 0.512 4.975 4.480 -0.028 0.000 0.279 37 M C -0.806 175.494 176.300 0.001 0.000 1.275 37 M CA -1.045 54.263 55.300 0.013 0.000 0.829 37 M CB 1.651 34.257 32.600 0.009 0.000 1.727 37 M HN 0.078 nan 8.290 nan 0.000 0.459 38 R N 1.482 121.975 120.500 -0.011 0.000 2.538 38 R HA 0.005 4.328 4.340 -0.028 0.000 0.282 38 R C 0.382 176.677 176.300 -0.009 0.000 1.009 38 R CA 0.774 56.865 56.100 -0.016 0.000 1.063 38 R CB 0.223 30.506 30.300 -0.029 0.000 0.945 38 R HN 0.885 nan 8.270 nan 0.000 0.414 39 D N 1.722 122.118 120.400 -0.007 0.000 2.178 39 D HA -0.222 4.401 4.640 -0.028 0.000 0.201 39 D C 0.996 177.312 176.300 0.026 0.000 0.980 39 D CA 1.416 55.420 54.000 0.007 0.000 0.842 39 D CB 0.050 40.845 40.800 -0.008 0.000 0.948 39 D HN 0.633 nan 8.370 nan 0.000 0.472 40 D N 1.033 121.432 120.400 -0.002 0.000 2.183 40 D HA -0.143 4.480 4.640 -0.028 0.000 0.203 40 D C 2.119 178.431 176.300 0.021 0.000 0.969 40 D CA 0.636 54.642 54.000 0.010 0.000 0.842 40 D CB -0.574 40.202 40.800 -0.040 0.000 0.957 40 D HN 0.330 nan 8.370 nan 0.000 0.484 41 V N 1.452 121.349 119.914 -0.029 0.000 2.379 41 V HA -0.124 3.978 4.120 -0.028 0.000 0.245 41 V C 2.917 178.995 176.094 -0.027 0.000 1.044 41 V CA 1.630 63.892 62.300 -0.064 0.000 1.036 41 V CB -0.893 30.889 31.823 -0.068 0.000 0.664 41 V HN 0.361 nan 8.190 nan 0.000 0.453 42 A N -0.175 122.646 122.820 0.003 0.000 1.883 42 A HA -0.270 4.033 4.320 -0.028 0.000 0.217 42 A C 2.135 179.728 177.584 0.015 0.000 1.186 42 A CA 2.227 54.265 52.037 0.002 0.000 0.624 42 A CB -0.765 18.243 19.000 0.013 0.000 0.822 42 A HN 0.543 nan 8.150 nan 0.000 0.444 43 F N 0.413 120.323 119.950 -0.067 0.000 2.102 43 F HA -0.182 4.333 4.527 -0.021 0.000 0.298 43 F C 2.416 178.175 175.800 -0.068 0.000 1.105 43 F CA 2.289 60.250 58.000 -0.065 0.000 1.239 43 F CB -0.383 38.582 39.000 -0.059 0.000 0.991 43 F HN 0.299 nan 8.300 nan 0.000 0.474 44 Q N 1.028 120.811 119.800 -0.027 0.000 2.061 44 Q HA -0.194 4.129 4.340 -0.028 0.000 0.204 44 Q C 2.110 178.015 176.000 -0.157 0.000 0.984 44 Q CA 2.482 58.222 55.803 -0.105 0.000 0.846 44 Q CB -0.636 28.054 28.738 -0.080 0.000 0.902 44 Q HN 0.647 nan 8.270 nan 0.000 0.421 45 I N -0.348 120.152 120.570 -0.117 0.000 2.163 45 I HA -0.301 3.852 4.170 -0.028 0.000 0.243 45 I C 2.089 178.112 176.117 -0.157 0.000 1.085 45 I CA 1.277 62.523 61.300 -0.089 0.000 1.347 45 I CB -0.305 37.657 38.000 -0.063 0.000 1.044 45 I HN 0.255 nan 8.210 nan 0.000 0.408 46 I N 0.530 120.965 120.570 -0.226 0.000 2.252 46 I HA -0.289 3.864 4.170 -0.028 0.000 0.245 46 I C 2.319 178.211 176.117 -0.375 0.000 1.102 46 I CA 1.580 62.725 61.300 -0.260 0.000 1.385 46 I CB -0.564 37.292 38.000 -0.240 0.000 1.064 46 I HN 0.313 nan 8.210 nan 0.000 0.414 47 N N 1.188 119.541 118.700 -0.578 0.000 2.094 47 N HA -0.245 4.478 4.740 -0.028 0.000 0.191 47 N C 1.465 176.583 175.510 -0.653 0.000 1.023 47 N CA 1.956 54.602 53.050 -0.673 0.000 0.857 47 N CB -0.010 37.975 38.487 -0.836 0.000 1.013 47 N HN 0.202 nan 8.380 nan 0.000 0.426 48 D N -0.001 120.152 120.400 -0.412 0.000 2.097 48 D HA -0.158 4.465 4.640 -0.028 0.000 0.197 48 D C 1.673 177.862 176.300 -0.185 0.000 0.984 48 D CA 1.246 55.094 54.000 -0.253 0.000 0.826 48 D CB -0.493 40.327 40.800 0.033 0.000 0.973 48 D HN 0.704 nan 8.370 nan 0.000 0.460 49 E N 0.731 120.838 120.200 -0.154 0.000 2.268 49 E HA -0.084 4.249 4.350 -0.028 0.000 0.195 49 E C 2.022 178.552 176.600 -0.116 0.000 0.995 49 E CA 0.359 56.705 56.400 -0.090 0.000 0.836 49 E CB -0.431 29.225 29.700 -0.073 0.000 0.763 49 E HN 0.261 nan 8.360 nan 0.000 0.491 50 L N 0.264 121.348 121.223 -0.232 0.000 2.456 50 L HA -0.096 4.227 4.340 -0.028 0.000 0.224 50 L C 1.498 178.289 176.870 -0.131 0.000 1.148 50 L CA 0.509 55.227 54.840 -0.203 0.000 0.825 50 L CB -0.323 41.577 42.059 -0.265 0.000 0.937 50 L HN 0.118 nan 8.230 nan 0.000 0.450 51 Y N -0.906 119.366 120.300 -0.046 0.000 2.497 51 Y HA -0.129 4.402 4.550 -0.032 0.000 0.292 51 Y C 2.059 177.939 175.900 -0.033 0.000 1.137 51 Y CA 0.310 58.388 58.100 -0.037 0.000 1.285 51 Y CB -0.116 38.323 38.460 -0.035 0.000 0.991 51 Y HN 0.101 nan 8.280 nan 0.000 0.556 52 L N -0.160 121.120 121.223 0.095 0.000 2.552 52 L HA -0.017 4.306 4.340 -0.028 0.000 0.227 52 L C 0.124 177.010 176.870 0.026 0.000 1.146 52 L CA 0.878 55.747 54.840 0.047 0.000 0.858 52 L CB -0.912 41.159 42.059 0.021 0.000 0.969 52 L HN 0.084 nan 8.230 nan 0.000 0.451 53 D N -0.245 120.169 120.400 0.024 0.000 2.329 53 D HA 0.302 4.925 4.640 -0.028 0.000 0.246 53 D C 0.636 176.952 176.300 0.027 0.000 1.111 53 D CA 0.027 54.035 54.000 0.012 0.000 0.941 53 D CB 1.378 42.177 40.800 -0.001 0.000 1.169 53 D HN 0.051 nan 8.370 nan 0.000 0.441 54 G N 0.608 109.420 108.800 0.020 0.000 2.467 54 G HA2 0.024 3.967 3.960 -0.028 0.000 0.257 54 G HA3 0.024 3.967 3.960 -0.028 0.000 0.257 54 G C 0.391 175.308 174.900 0.029 0.000 1.227 54 G CA -0.469 44.643 45.100 0.021 0.000 0.835 54 G HN 0.393 nan 8.290 nan 0.000 0.556 55 N N 1.420 120.133 118.700 0.022 0.000 2.434 55 N HA 0.067 4.790 4.740 -0.028 0.000 0.268 55 N C 1.503 177.046 175.510 0.056 0.000 1.256 55 N CA 0.327 53.399 53.050 0.036 0.000 0.914 55 N CB 1.234 39.726 38.487 0.009 0.000 1.088 55 N HN 0.442 nan 8.380 nan 0.000 0.478 56 A N 6.089 128.950 122.820 0.068 0.000 1.940 56 A HA -0.174 4.129 4.320 -0.028 0.000 0.219 56 A C 2.026 179.681 177.584 0.118 0.000 1.176 56 A CA 1.062 53.146 52.037 0.077 0.000 0.631 56 A CB -0.139 18.903 19.000 0.071 0.000 0.814 56 A HN 0.722 nan 8.150 nan 0.000 0.446 57 R N -0.302 120.297 120.500 0.164 0.000 2.189 57 R HA -0.063 4.260 4.340 -0.028 0.000 0.223 57 R C 1.557 178.076 176.300 0.365 0.000 1.092 57 R CA 1.226 57.491 56.100 0.275 0.000 0.989 57 R CB -0.452 30.003 30.300 0.259 0.000 0.876 57 R HN 0.738 nan 8.270 nan 0.000 0.457 58 Q N 0.112 120.040 119.800 0.213 0.000 2.319 58 Q HA 0.054 4.377 4.340 -0.028 0.000 0.202 58 Q C -0.025 176.076 176.000 0.168 0.000 0.896 58 Q CA -0.281 55.618 55.803 0.159 0.000 0.942 58 Q CB 0.275 28.928 28.738 -0.140 0.000 1.083 58 Q HN 0.065 nan 8.270 nan 0.000 0.510 59 N N 1.357 120.117 118.700 0.099 0.000 2.415 59 N HA 0.036 4.759 4.740 -0.028 0.000 0.250 59 N C 0.012 175.526 175.510 0.007 0.000 1.127 59 N CA 0.205 53.292 53.050 0.062 0.000 0.945 59 N CB 0.441 38.956 38.487 0.048 0.000 1.196 59 N HN 0.212 nan 8.380 nan 0.000 0.499 60 L N 2.104 123.319 121.223 -0.014 0.000 2.628 60 L HA 0.249 4.571 4.340 -0.028 0.000 0.229 60 L C 1.661 178.499 176.870 -0.053 0.000 1.137 60 L CA -0.055 54.710 54.840 -0.124 0.000 0.909 60 L CB 0.011 41.941 42.059 -0.216 0.000 1.137 60 L HN 0.485 nan 8.230 nan 0.000 0.470 61 A N -0.803 122.030 122.820 0.022 0.000 1.997 61 A HA 0.029 4.332 4.320 -0.028 0.000 0.212 61 A C 1.369 179.040 177.584 0.145 0.000 1.178 61 A CA 0.511 52.600 52.037 0.087 0.000 0.698 61 A CB -0.022 19.037 19.000 0.098 0.000 0.842 61 A HN 0.246 nan 8.150 nan 0.000 0.458 62 T N -1.582 113.033 114.554 0.103 0.000 2.899 62 T HA 0.373 4.706 4.350 -0.028 0.000 0.295 62 T C 0.214 175.030 174.700 0.193 0.000 1.033 62 T CA -0.140 62.057 62.100 0.161 0.000 1.084 62 T CB 0.078 68.983 68.868 0.062 0.000 0.979 62 T HN 0.175 nan 8.240 nan 0.000 0.532 63 F N 1.346 121.250 119.950 -0.076 0.000 2.731 63 F HA 0.316 4.825 4.527 -0.029 0.000 0.298 63 F C 1.513 177.189 175.800 -0.207 0.000 1.106 63 F CA -0.779 57.147 58.000 -0.123 0.000 1.329 63 F CB -0.238 38.739 39.000 -0.039 0.000 1.100 63 F HN 0.453 nan 8.300 nan 0.000 0.592 64 C N 1.255 120.583 119.300 0.048 0.000 2.534 64 C HA 0.277 4.720 4.460 -0.028 0.000 0.385 64 C C 0.678 175.637 174.990 -0.052 0.000 1.264 64 C CA -1.188 57.809 59.018 -0.034 0.000 2.342 64 C CB 0.245 27.909 27.740 -0.126 0.000 2.564 64 C HN 0.177 nan 8.230 nan 0.000 0.603 65 Q N 1.460 121.240 119.800 -0.033 0.000 2.286 65 Q HA 0.089 4.412 4.340 -0.028 0.000 0.290 65 Q C 1.030 177.045 176.000 0.025 0.000 1.049 65 Q CA 0.750 56.557 55.803 0.006 0.000 0.923 65 Q CB 0.495 29.248 28.738 0.025 0.000 1.183 65 Q HN 0.983 nan 8.270 nan 0.000 0.383 66 T N -1.418 113.190 114.554 0.091 0.000 3.145 66 T HA 0.360 4.693 4.350 -0.028 0.000 0.281 66 T C -0.255 174.584 174.700 0.231 0.000 1.003 66 T CA -0.550 61.621 62.100 0.118 0.000 0.901 66 T CB 0.089 69.027 68.868 0.117 0.000 1.112 66 T HN 0.524 nan 8.240 nan 0.000 0.535 67 W N 1.349 122.665 121.300 0.028 0.000 3.372 67 W HA 0.563 5.207 4.660 -0.026 0.000 0.315 67 W C -2.267 174.274 176.519 0.037 0.000 1.223 67 W CA -0.621 56.755 57.345 0.053 0.000 1.202 67 W CB 1.533 31.026 29.460 0.055 0.000 1.367 67 W HN -0.017 nan 8.180 nan 0.000 0.531 68 D N 3.217 123.085 120.400 -0.887 0.000 2.857 68 D HA 0.145 4.768 4.640 -0.028 0.000 0.227 68 D C -0.771 174.701 176.300 -1.381 0.000 1.192 68 D CA -0.443 53.069 54.000 -0.814 0.000 0.857 68 D CB 2.191 42.615 40.800 -0.627 0.000 1.645 68 D HN 0.415 nan 8.370 nan 0.000 0.482 69 D N -0.548 119.319 120.400 -0.889 0.000 2.377 69 D HA -0.020 4.603 4.640 -0.028 0.000 0.245 69 D C 0.977 177.169 176.300 -0.179 0.000 1.196 69 D CA -0.310 53.368 54.000 -0.537 0.000 0.962 69 D CB 1.183 42.012 40.800 0.048 0.000 1.127 69 D HN 0.444 nan 8.370 nan 0.000 0.471 70 E N -0.461 119.698 120.200 -0.068 0.000 2.118 70 E HA -0.273 4.060 4.350 -0.028 0.000 0.195 70 E C 1.210 177.767 176.600 -0.072 0.000 0.992 70 E CA 1.131 57.503 56.400 -0.046 0.000 0.804 70 E CB 0.005 29.685 29.700 -0.033 0.000 0.741 70 E HN 0.378 nan 8.360 nan 0.000 0.458 71 N N -0.126 118.486 118.700 -0.145 0.000 2.244 71 N HA -0.112 4.611 4.740 -0.028 0.000 0.183 71 N C 1.754 177.021 175.510 -0.405 0.000 1.016 71 N CA 0.868 53.727 53.050 -0.319 0.000 0.866 71 N CB -0.015 38.142 38.487 -0.550 0.000 0.980 71 N HN 0.083 nan 8.380 nan 0.000 0.430 72 V N 1.224 120.927 119.914 -0.351 0.000 2.453 72 V HA -0.159 3.944 4.120 -0.028 0.000 0.247 72 V C 2.116 178.058 176.094 -0.252 0.000 1.048 72 V CA 1.226 63.344 62.300 -0.303 0.000 1.049 72 V CB -0.534 31.142 31.823 -0.244 0.000 0.672 72 V HN 0.387 nan 8.190 nan 0.000 0.457 73 H N 0.679 119.615 119.070 -0.223 0.000 2.352 73 H HA -0.138 4.407 4.556 -0.019 0.000 0.299 73 H C 2.406 177.650 175.328 -0.140 0.000 1.097 73 H CA 1.809 57.752 56.048 -0.175 0.000 1.311 73 H CB 0.081 29.736 29.762 -0.178 0.000 1.377 73 H HN 0.435 nan 8.280 nan 0.000 0.504 74 K N 0.451 120.834 120.400 -0.029 0.000 2.026 74 K HA -0.095 4.208 4.320 -0.028 0.000 0.208 74 K C 2.477 179.031 176.600 -0.077 0.000 1.048 74 K CA 0.843 57.097 56.287 -0.056 0.000 0.929 74 K CB -0.140 32.314 32.500 -0.077 0.000 0.713 74 K HN 0.131 nan 8.250 nan 0.000 0.439 75 L N 0.560 121.709 121.223 -0.123 0.000 2.079 75 L HA -0.213 4.110 4.340 -0.028 0.000 0.210 75 L C 2.608 179.432 176.870 -0.076 0.000 1.081 75 L CA 0.905 55.683 54.840 -0.102 0.000 0.752 75 L CB -0.340 41.636 42.059 -0.138 0.000 0.896 75 L HN 0.286 nan 8.230 nan 0.000 0.433 76 M N -0.751 118.791 119.600 -0.097 0.000 2.132 76 M HA -0.223 4.240 4.480 -0.028 0.000 0.263 76 M C 1.920 178.185 176.300 -0.060 0.000 1.065 76 M CA 1.726 56.974 55.300 -0.087 0.000 1.122 76 M CB -1.080 31.444 32.600 -0.127 0.000 1.365 76 M HN 0.224 nan 8.290 nan 0.000 0.411 77 D N 0.292 120.664 120.400 -0.047 0.000 2.144 77 D HA -0.100 4.523 4.640 -0.028 0.000 0.200 77 D C 2.098 178.381 176.300 -0.027 0.000 0.978 77 D CA 0.871 54.853 54.000 -0.030 0.000 0.833 77 D CB 0.097 40.886 40.800 -0.018 0.000 0.961 77 D HN 0.276 nan 8.370 nan 0.000 0.470 78 L N -0.338 120.868 121.223 -0.029 0.000 2.201 78 L HA -0.028 4.295 4.340 -0.028 0.000 0.212 78 L C 1.718 178.578 176.870 -0.017 0.000 1.105 78 L CA 0.803 55.632 54.840 -0.018 0.000 0.775 78 L CB -0.003 42.046 42.059 -0.016 0.000 0.913 78 L HN -0.000 nan 8.230 nan 0.000 0.440 79 S N -0.750 114.932 115.700 -0.030 0.000 2.557 79 S HA 0.124 4.577 4.470 -0.028 0.000 0.223 79 S C 1.664 176.227 174.600 -0.061 0.000 0.969 79 S CA -0.256 57.918 58.200 -0.044 0.000 0.927 79 S CB 0.181 63.357 63.200 -0.039 0.000 0.806 79 S HN 0.288 nan 8.310 nan 0.000 0.489 80 I N 2.189 122.731 120.570 -0.047 0.000 2.381 80 I HA -0.241 3.912 4.170 -0.028 0.000 0.255 80 I C 0.605 176.690 176.117 -0.053 0.000 1.140 80 I CA 1.239 62.511 61.300 -0.046 0.000 1.404 80 I CB 0.101 38.084 38.000 -0.030 0.000 1.075 80 I HN 0.229 nan 8.210 nan 0.000 0.433 81 N N 0.834 119.499 118.700 -0.059 0.000 2.200 81 N HA 0.136 4.859 4.740 -0.028 0.000 0.224 81 N C -0.521 174.881 175.510 -0.180 0.000 1.179 81 N CA 0.051 53.061 53.050 -0.067 0.000 0.877 81 N CB 0.466 38.949 38.487 -0.007 0.000 1.072 81 N HN 0.299 nan 8.380 nan 0.000 0.519 82 K N 1.447 121.678 120.400 -0.282 0.000 2.285 82 K HA 0.172 4.475 4.320 -0.028 0.000 0.286 82 K C -0.198 176.032 176.600 -0.618 0.000 1.072 82 K CA -0.457 55.420 56.287 -0.684 0.000 0.913 82 K CB 0.835 33.093 32.500 -0.403 0.000 1.067 82 K HN -0.119 nan 8.250 nan 0.000 0.479 83 N N 2.881 121.047 118.700 -0.890 0.000 2.406 83 N HA -0.026 4.697 4.740 -0.028 0.000 0.251 83 N C 0.403 175.811 175.510 -0.169 0.000 1.069 83 N CA -0.255 52.604 53.050 -0.319 0.000 0.947 83 N CB 0.382 38.809 38.487 -0.101 0.000 1.111 83 N HN 0.666 nan 8.380 nan 0.000 0.497 84 W N 4.991 126.154 121.300 -0.229 0.000 2.325 84 W HA -0.206 4.436 4.660 -0.030 0.000 0.299 84 W C 1.608 178.026 176.519 -0.167 0.000 1.215 84 W CA 0.878 58.120 57.345 -0.172 0.000 1.244 84 W CB -0.077 29.285 29.460 -0.163 0.000 1.140 84 W HN 0.632 nan 8.180 nan 0.000 0.523 85 I N 0.645 121.185 120.570 -0.049 0.000 2.546 85 I HA -0.150 4.003 4.170 -0.028 0.000 0.255 85 I C 0.418 176.335 176.117 -0.335 0.000 1.163 85 I CA 1.297 62.396 61.300 -0.334 0.000 1.457 85 I CB -0.519 37.094 38.000 -0.646 0.000 1.092 85 I HN -0.231 nan 8.210 nan 0.000 0.434 86 D N 1.811 122.136 120.400 -0.124 0.000 2.551 86 D HA 0.021 4.644 4.640 -0.028 0.000 0.223 86 D C 1.312 177.623 176.300 0.019 0.000 1.144 86 D CA -0.009 54.000 54.000 0.015 0.000 1.025 86 D CB 0.380 41.305 40.800 0.209 0.000 1.085 86 D HN 0.187 nan 8.370 nan 0.000 0.506 87 K N 0.937 121.275 120.400 -0.104 0.000 2.103 87 K HA -0.198 4.105 4.320 -0.028 0.000 0.207 87 K C 1.664 178.337 176.600 0.122 0.000 1.048 87 K CA 0.927 57.151 56.287 -0.106 0.000 0.930 87 K CB 0.156 32.498 32.500 -0.264 0.000 0.716 87 K HN 0.256 nan 8.250 nan 0.000 0.444 88 E N 1.050 121.312 120.200 0.104 0.000 2.230 88 E HA -0.070 4.263 4.350 -0.028 0.000 0.192 88 E C 1.493 178.083 176.600 -0.017 0.000 0.987 88 E CA 0.772 57.225 56.400 0.088 0.000 0.841 88 E CB 0.262 29.995 29.700 0.056 0.000 0.783 88 E HN 0.365 nan 8.360 nan 0.000 0.481 89 E N -1.205 118.947 120.200 -0.080 0.000 2.170 89 E HA -0.059 4.274 4.350 -0.028 0.000 0.191 89 E C -0.178 176.081 176.600 -0.569 0.000 0.981 89 E CA 0.549 56.755 56.400 -0.324 0.000 0.830 89 E CB 0.240 29.717 29.700 -0.372 0.000 0.775 89 E HN 0.274 nan 8.360 nan 0.000 0.470 90 Y N 0.253 120.552 120.300 -0.001 0.000 2.495 90 Y HA 0.198 4.731 4.550 -0.029 0.000 0.362 90 Y C -1.842 174.064 175.900 0.010 0.000 0.956 90 Y CA -2.082 56.015 58.100 -0.005 0.000 1.127 90 Y CB 0.852 39.297 38.460 -0.026 0.000 1.173 90 Y HN 0.048 nan 8.280 nan 0.000 0.639 91 P HA -0.225 nan 4.420 nan 0.000 0.218 91 P C 1.345 178.753 177.300 0.180 0.000 1.148 91 P CA 1.374 64.602 63.100 0.214 0.000 0.822 91 P CB 0.719 32.478 31.700 0.099 0.000 0.784 92 Q N 0.264 120.129 119.800 0.108 0.000 2.163 92 Q HA 0.008 4.331 4.340 -0.028 0.000 0.198 92 Q C 2.412 178.443 176.000 0.052 0.000 0.954 92 Q CA 1.424 57.273 55.803 0.076 0.000 0.851 92 Q CB -1.006 27.769 28.738 0.060 0.000 0.928 92 Q HN 0.068 nan 8.270 nan 0.000 0.459 93 S N 0.111 115.851 115.700 0.068 0.000 2.368 93 S HA -0.150 4.303 4.470 -0.028 0.000 0.225 93 S C 1.845 176.424 174.600 -0.035 0.000 1.030 93 S CA 1.057 59.276 58.200 0.032 0.000 0.999 93 S CB -0.482 62.745 63.200 0.045 0.000 0.844 93 S HN 0.584 nan 8.310 nan 0.000 0.459 94 A N 1.480 124.257 122.820 -0.072 0.000 1.902 94 A HA 0.106 4.409 4.320 -0.028 0.000 0.217 94 A C 2.358 179.867 177.584 -0.125 0.000 1.181 94 A CA 1.724 53.630 52.037 -0.217 0.000 0.623 94 A CB -1.110 17.683 19.000 -0.345 0.000 0.818 94 A HN 0.517 nan 8.150 nan 0.000 0.443 95 A N -0.037 122.789 122.820 0.011 0.000 1.902 95 A HA -0.107 4.196 4.320 -0.028 0.000 0.217 95 A C 2.123 179.669 177.584 -0.062 0.000 1.181 95 A CA 1.563 53.623 52.037 0.037 0.000 0.623 95 A CB -0.631 18.418 19.000 0.082 0.000 0.818 95 A HN 0.500 nan 8.150 nan 0.000 0.443 96 I N -0.092 120.407 120.570 -0.118 0.000 2.286 96 I HA -0.256 3.897 4.170 -0.028 0.000 0.248 96 I C 2.406 178.425 176.117 -0.164 0.000 1.115 96 I CA 1.784 62.905 61.300 -0.299 0.000 1.392 96 I CB -0.361 37.488 38.000 -0.252 0.000 1.065 96 I HN 0.509 nan 8.210 nan 0.000 0.418 97 D N 1.339 121.740 120.400 0.001 0.000 2.097 97 D HA -0.192 4.431 4.640 -0.028 0.000 0.195 97 D C 2.277 178.688 176.300 0.184 0.000 0.989 97 D CA 1.401 55.513 54.000 0.187 0.000 0.827 97 D CB 0.027 40.929 40.800 0.169 0.000 0.966 97 D HN 0.316 nan 8.370 nan 0.000 0.456 98 L N 0.227 121.488 121.223 0.064 0.000 2.191 98 L HA -0.095 4.228 4.340 -0.028 0.000 0.212 98 L C 2.915 179.819 176.870 0.056 0.000 1.103 98 L CA 0.742 55.623 54.840 0.068 0.000 0.769 98 L CB -0.244 41.829 42.059 0.023 0.000 0.908 98 L HN -0.024 nan 8.230 nan 0.000 0.438 99 R N -1.063 119.443 120.500 0.010 0.000 2.075 99 R HA -0.121 4.202 4.340 -0.028 0.000 0.232 99 R C 2.421 178.780 176.300 0.099 0.000 1.126 99 R CA 1.526 57.644 56.100 0.029 0.000 0.963 99 R CB -0.682 29.580 30.300 -0.063 0.000 0.858 99 R HN 0.380 nan 8.270 nan 0.000 0.435 100 C N 0.224 119.600 119.300 0.127 0.000 2.429 100 C HA -0.067 4.376 4.460 -0.028 0.000 0.277 100 C C 2.728 177.621 174.990 -0.162 0.000 1.262 100 C CA 0.462 59.554 59.018 0.123 0.000 1.733 100 C CB -0.643 27.169 27.740 0.119 0.000 2.010 100 C HN 0.290 nan 8.230 nan 0.000 0.483 101 V N 1.903 121.786 119.914 -0.051 0.000 2.332 101 V HA -0.240 3.863 4.120 -0.028 0.000 0.248 101 V C 2.244 178.288 176.094 -0.084 0.000 1.055 101 V CA 2.168 64.451 62.300 -0.028 0.000 1.038 101 V CB -0.717 31.211 31.823 0.175 0.000 0.651 101 V HN 0.535 nan 8.190 nan 0.000 0.450 102 N N -0.049 118.629 118.700 -0.037 0.000 2.084 102 N HA -0.133 4.590 4.740 -0.028 0.000 0.190 102 N C 1.832 177.262 175.510 -0.134 0.000 1.030 102 N CA 1.752 54.769 53.050 -0.055 0.000 0.849 102 N CB -0.383 38.097 38.487 -0.012 0.000 1.012 102 N HN 0.439 nan 8.380 nan 0.000 0.423 103 M N 0.011 119.524 119.600 -0.144 0.000 2.117 103 M HA -0.104 4.359 4.480 -0.028 0.000 0.262 103 M C 2.036 178.059 176.300 -0.462 0.000 1.065 103 M CA 1.070 56.212 55.300 -0.264 0.000 1.114 103 M CB -0.218 32.241 32.600 -0.235 0.000 1.361 103 M HN -0.079 nan 8.290 nan 0.000 0.408 104 V N 0.312 119.901 119.914 -0.541 0.000 2.379 104 V HA -0.191 3.911 4.120 -0.028 0.000 0.245 104 V C 2.662 178.259 176.094 -0.829 0.000 1.044 104 V CA 1.836 63.622 62.300 -0.857 0.000 1.036 104 V CB -1.190 30.032 31.823 -1.002 0.000 0.664 104 V HN 0.496 nan 8.190 nan 0.000 0.453 105 A N 0.390 122.952 122.820 -0.429 0.000 1.908 105 A HA -0.322 3.981 4.320 -0.028 0.000 0.218 105 A C 2.042 179.532 177.584 -0.158 0.000 1.181 105 A CA 2.322 54.256 52.037 -0.172 0.000 0.627 105 A CB -0.737 18.208 19.000 -0.091 0.000 0.818 105 A HN 0.617 nan 8.150 nan 0.000 0.445 106 D N -0.671 119.592 120.400 -0.228 0.000 2.097 106 D HA -0.159 4.464 4.640 -0.028 0.000 0.195 106 D C 1.749 177.859 176.300 -0.316 0.000 0.989 106 D CA 1.339 55.208 54.000 -0.219 0.000 0.827 106 D CB -0.236 40.443 40.800 -0.201 0.000 0.966 106 D HN 0.233 nan 8.370 nan 0.000 0.456 107 L N -0.349 120.630 121.223 -0.407 0.000 2.079 107 L HA -0.097 4.226 4.340 -0.028 0.000 0.210 107 L C 1.082 177.796 176.870 -0.259 0.000 1.081 107 L CA 1.268 55.851 54.840 -0.428 0.000 0.752 107 L CB -0.400 41.321 42.059 -0.564 0.000 0.896 107 L HN 0.270 nan 8.230 nan 0.000 0.433 108 W N -0.222 120.905 121.300 -0.288 0.000 3.325 108 W HA 0.229 4.872 4.660 -0.028 0.000 0.370 108 W C 0.554 177.020 176.519 -0.088 0.000 1.169 108 W CA -0.373 56.795 57.345 -0.294 0.000 1.874 108 W CB -1.238 28.072 29.460 -0.250 0.000 1.076 108 W HN 0.324 nan 8.180 nan 0.000 0.684 109 H N -1.243 117.876 119.070 0.081 0.000 2.820 109 H HA -0.160 4.379 4.556 -0.028 0.000 0.295 109 H C 0.896 176.285 175.328 0.101 0.000 1.187 109 H CA 0.959 57.028 56.048 0.036 0.000 1.144 109 H CB -1.647 28.082 29.762 -0.055 0.000 1.354 109 H HN 0.124 nan 8.280 nan 0.000 0.395 110 A N 1.091 124.013 122.820 0.170 0.000 2.462 110 A HA 0.376 4.678 4.320 -0.028 0.000 0.243 110 A C -1.585 175.930 177.584 -0.116 0.000 1.076 110 A CA -0.894 51.036 52.037 -0.178 0.000 0.773 110 A CB 0.241 19.012 19.000 -0.381 0.000 1.010 110 A HN 0.026 nan 8.150 nan 0.000 0.493 111 P HA 0.179 nan 4.420 nan 0.000 0.262 111 P C -0.083 177.176 177.300 -0.067 0.000 1.182 111 P CA 0.634 63.689 63.100 -0.075 0.000 0.761 111 P CB 0.447 32.101 31.700 -0.077 0.000 0.795 112 A N 6.293 129.090 122.820 -0.039 0.000 2.566 112 A HA 0.184 4.487 4.320 -0.028 0.000 0.245 112 A C -1.530 176.036 177.584 -0.030 0.000 1.056 112 A CA -0.702 51.316 52.037 -0.033 0.000 0.757 112 A CB -1.051 17.937 19.000 -0.020 0.000 0.979 112 A HN 0.430 nan 8.150 nan 0.000 0.508 113 P HA 0.115 nan 4.420 nan 0.000 0.276 113 P C 0.403 177.698 177.300 -0.009 0.000 1.253 113 P CA -0.348 62.742 63.100 -0.017 0.000 0.766 113 P CB 1.075 32.769 31.700 -0.010 0.000 0.845 114 K N 3.783 124.179 120.400 -0.007 0.000 2.097 114 K HA -0.183 4.120 4.320 -0.028 0.000 0.206 114 K C 1.045 177.646 176.600 0.001 0.000 1.049 114 K CA 1.631 57.916 56.287 -0.003 0.000 0.933 114 K CB -0.460 32.038 32.500 -0.004 0.000 0.717 114 K HN 0.280 nan 8.250 nan 0.000 0.442 115 N N 0.383 119.085 118.700 0.004 0.000 2.383 115 N HA 0.044 4.767 4.740 -0.028 0.000 0.192 115 N C 0.949 176.467 175.510 0.013 0.000 1.141 115 N CA 0.699 53.755 53.050 0.009 0.000 0.851 115 N CB 0.370 38.864 38.487 0.011 0.000 0.976 115 N HN 0.521 nan 8.380 nan 0.000 0.465 116 G N -0.672 108.134 108.800 0.009 0.000 2.148 116 G HA2 -0.309 3.634 3.960 -0.028 0.000 0.254 116 G HA3 -0.309 3.634 3.960 -0.028 0.000 0.254 116 G C -0.268 174.643 174.900 0.018 0.000 0.981 116 G CA 0.522 45.629 45.100 0.012 0.000 0.670 116 G HN 0.696 nan 8.290 nan 0.000 0.528 117 Q N 0.088 119.901 119.800 0.021 0.000 2.275 117 Q HA 0.748 5.071 4.340 -0.028 0.000 0.266 117 Q C 0.111 176.131 176.000 0.033 0.000 1.002 117 Q CA 0.345 56.167 55.803 0.032 0.000 0.761 117 Q CB 1.257 30.021 28.738 0.043 0.000 1.255 117 Q HN 1.175 nan 8.270 nan 0.000 0.446 118 A N 2.795 125.634 122.820 0.033 0.000 2.425 118 A HA 0.486 4.788 4.320 -0.028 0.000 0.242 118 A C -0.454 177.188 177.584 0.098 0.000 1.077 118 A CA -0.367 51.693 52.037 0.038 0.000 0.781 118 A CB 0.528 19.537 19.000 0.014 0.000 1.020 118 A HN 0.592 nan 8.150 nan 0.000 0.494 119 V N 1.937 121.927 119.914 0.127 0.000 2.408 119 V HA 0.630 4.733 4.120 -0.028 0.000 0.267 119 V C 0.848 177.191 176.094 0.414 0.000 1.047 119 V CA 0.927 63.361 62.300 0.223 0.000 0.937 119 V CB -0.099 31.844 31.823 0.200 0.000 0.999 119 V HN 1.486 nan 8.190 nan 0.000 0.472 120 G N 3.074 112.156 108.800 0.471 0.000 2.322 120 G HA2 0.558 4.501 3.960 -0.028 0.000 0.295 120 G HA3 0.558 4.501 3.960 -0.028 0.000 0.295 120 G C -1.035 174.197 174.900 0.553 0.000 1.369 120 G CA 0.101 45.572 45.100 0.619 0.000 0.821 120 G HN 0.748 nan 8.290 nan 0.000 0.536 121 T N -0.693 114.210 114.554 0.583 0.000 2.840 121 T HA 0.505 4.838 4.350 -0.028 0.000 0.317 121 T C -1.102 173.853 174.700 0.426 0.000 1.401 121 T CA -0.618 61.797 62.100 0.524 0.000 1.028 121 T CB 1.697 70.854 68.868 0.482 0.000 1.317 121 T HN 0.813 nan 8.240 nan 0.000 0.495 122 N N 1.249 120.109 118.700 0.267 0.000 2.513 122 N HA 0.533 5.256 4.740 -0.028 0.000 0.274 122 N C -0.360 174.842 175.510 -0.513 0.000 1.189 122 N CA 0.076 52.837 53.050 -0.481 0.000 0.975 122 N CB 1.322 39.512 38.487 -0.495 0.000 1.157 122 N HN 0.885 nan 8.380 nan 0.000 0.465 123 T N -0.530 113.616 114.554 -0.679 0.000 2.778 123 T HA 0.358 4.691 4.350 -0.028 0.000 0.293 123 T C 1.346 175.712 174.700 -0.558 0.000 1.144 123 T CA -0.790 60.982 62.100 -0.547 0.000 1.010 123 T CB 0.735 69.412 68.868 -0.319 0.000 1.325 123 T HN 0.254 nan 8.240 nan 0.000 0.515 124 I N 0.802 121.130 120.570 -0.402 0.000 2.546 124 I HA 0.246 4.399 4.170 -0.028 0.000 0.255 124 I C 1.415 177.423 176.117 -0.181 0.000 1.163 124 I CA 1.587 62.717 61.300 -0.284 0.000 1.457 124 I CB -1.041 36.847 38.000 -0.187 0.000 1.092 124 I HN 1.022 nan 8.210 nan 0.000 0.434 125 G N -1.590 107.091 108.800 -0.199 0.000 2.489 125 G HA2 0.194 4.136 3.960 -0.028 0.000 0.305 125 G HA3 0.194 4.136 3.960 -0.028 0.000 0.305 125 G C 0.188 175.006 174.900 -0.136 0.000 1.311 125 G CA 0.054 45.057 45.100 -0.163 0.000 0.813 125 G HN -0.154 nan 8.290 nan 0.000 0.480 126 S N -0.537 115.123 115.700 -0.066 0.000 2.402 126 S HA -0.088 4.365 4.470 -0.028 0.000 0.229 126 S C 2.568 177.109 174.600 -0.097 0.000 1.021 126 S CA 1.845 60.028 58.200 -0.027 0.000 0.974 126 S CB -0.218 63.007 63.200 0.041 0.000 0.800 126 S HN 0.688 nan 8.310 nan 0.000 0.484 127 S N 1.370 117.010 115.700 -0.101 0.000 2.351 127 S HA -0.218 4.234 4.470 -0.028 0.000 0.220 127 S C 1.956 176.455 174.600 -0.170 0.000 1.035 127 S CA 1.871 59.979 58.200 -0.153 0.000 1.031 127 S CB -0.445 62.709 63.200 -0.077 0.000 0.928 127 S HN 0.683 nan 8.310 nan 0.000 0.433 128 E N 0.309 120.435 120.200 -0.122 0.000 2.077 128 E HA -0.119 4.214 4.350 -0.028 0.000 0.193 128 E C 2.107 178.599 176.600 -0.181 0.000 0.989 128 E CA 1.078 57.401 56.400 -0.128 0.000 0.800 128 E CB -0.472 29.148 29.700 -0.133 0.000 0.746 128 E HN 0.578 nan 8.360 nan 0.000 0.452 129 A N 0.529 123.255 122.820 -0.157 0.000 1.908 129 A HA -0.213 4.090 4.320 -0.028 0.000 0.218 129 A C 2.476 179.952 177.584 -0.181 0.000 1.181 129 A CA 1.529 53.497 52.037 -0.116 0.000 0.627 129 A CB -0.966 18.023 19.000 -0.019 0.000 0.818 129 A HN 0.549 nan 8.150 nan 0.000 0.445 130 C N -1.361 117.767 119.300 -0.286 0.000 2.446 130 C HA -0.043 4.400 4.460 -0.028 0.000 0.277 130 C C 2.844 177.385 174.990 -0.748 0.000 1.275 130 C CA 1.301 59.970 59.018 -0.582 0.000 1.727 130 C CB -1.222 25.916 27.740 -1.002 0.000 2.010 130 C HN 0.661 nan 8.230 nan 0.000 0.486 131 M N 0.202 119.475 119.600 -0.545 0.000 2.159 131 M HA -0.126 4.337 4.480 -0.028 0.000 0.263 131 M C 2.032 178.086 176.300 -0.410 0.000 1.063 131 M CA 1.685 56.713 55.300 -0.453 0.000 1.110 131 M CB -0.321 32.193 32.600 -0.143 0.000 1.374 131 M HN 0.379 nan 8.290 nan 0.000 0.411 132 L N -1.107 119.933 121.223 -0.305 0.000 2.056 132 L HA -0.100 4.223 4.340 -0.028 0.000 0.207 132 L C 2.643 179.644 176.870 0.217 0.000 1.078 132 L CA 1.333 56.048 54.840 -0.208 0.000 0.749 132 L CB -1.342 40.524 42.059 -0.323 0.000 0.901 132 L HN 0.399 nan 8.230 nan 0.000 0.433 133 G N -0.218 108.580 108.800 -0.004 0.000 2.422 133 G HA2 -0.179 3.764 3.960 -0.028 0.000 0.218 133 G HA3 -0.179 3.764 3.960 -0.028 0.000 0.218 133 G C 1.584 176.445 174.900 -0.066 0.000 1.146 133 G CA 0.741 45.829 45.100 -0.019 0.000 0.769 133 G HN 0.480 nan 8.290 nan 0.000 0.547 134 G N 0.653 109.230 108.800 -0.373 0.000 2.421 134 G HA2 -0.195 3.748 3.960 -0.028 0.000 0.216 134 G HA3 -0.195 3.748 3.960 -0.028 0.000 0.216 134 G C 1.884 176.785 174.900 0.001 0.000 1.171 134 G CA 0.949 45.704 45.100 -0.576 0.000 0.775 134 G HN 0.390 nan 8.290 nan 0.000 0.543 135 M N 0.692 120.327 119.600 0.059 0.000 2.117 135 M HA -0.042 4.421 4.480 -0.028 0.000 0.262 135 M C 3.067 179.613 176.300 0.409 0.000 1.065 135 M CA 1.442 56.893 55.300 0.252 0.000 1.114 135 M CB -0.246 32.395 32.600 0.069 0.000 1.361 135 M HN 0.342 nan 8.290 nan 0.000 0.408 136 A N -0.007 123.026 122.820 0.355 0.000 1.902 136 A HA -0.221 4.082 4.320 -0.028 0.000 0.217 136 A C 2.138 179.958 177.584 0.393 0.000 1.181 136 A CA 1.786 54.019 52.037 0.327 0.000 0.623 136 A CB -0.675 18.599 19.000 0.457 0.000 0.818 136 A HN 0.560 nan 8.150 nan 0.000 0.443 137 M N -0.588 119.231 119.600 0.366 0.000 2.086 137 M HA -0.167 4.295 4.480 -0.028 0.000 0.261 137 M C 2.175 178.703 176.300 0.380 0.000 1.067 137 M CA 2.354 57.846 55.300 0.321 0.000 1.116 137 M CB -0.177 32.548 32.600 0.208 0.000 1.348 137 M HN 0.410 nan 8.290 nan 0.000 0.407 138 K N -0.407 120.257 120.400 0.440 0.000 2.057 138 K HA -0.218 4.085 4.320 -0.028 0.000 0.207 138 K C 1.996 178.903 176.600 0.511 0.000 1.049 138 K CA 1.748 58.317 56.287 0.470 0.000 0.931 138 K CB -0.337 32.460 32.500 0.495 0.000 0.714 138 K HN 0.573 nan 8.250 nan 0.000 0.440 139 W N 1.307 122.764 121.300 0.263 0.000 2.381 139 W HA -0.124 4.519 4.660 -0.028 0.000 0.301 139 W C 2.093 178.716 176.519 0.173 0.000 1.205 139 W CA 0.943 58.406 57.345 0.195 0.000 1.285 139 W CB -0.084 29.445 29.460 0.115 0.000 1.133 139 W HN 0.185 nan 8.180 nan 0.000 0.521 140 R N -0.944 119.797 120.500 0.402 0.000 2.096 140 R HA -0.225 4.098 4.340 -0.028 0.000 0.235 140 R C 1.971 178.424 176.300 0.255 0.000 1.127 140 R CA 1.994 58.259 56.100 0.275 0.000 0.968 140 R CB -1.166 29.291 30.300 0.262 0.000 0.861 140 R HN 0.228 nan 8.270 nan 0.000 0.440 141 W N 1.940 123.316 121.300 0.126 0.000 2.355 141 W HA -0.138 4.505 4.660 -0.028 0.000 0.309 141 W C 2.005 178.548 176.519 0.041 0.000 1.206 141 W CA 1.200 58.596 57.345 0.084 0.000 1.284 141 W CB -0.135 29.381 29.460 0.094 0.000 1.145 141 W HN -0.139 nan 8.180 nan 0.000 0.502 142 R N 0.356 120.852 120.500 -0.007 0.000 2.083 142 R HA -0.183 4.140 4.340 -0.028 0.000 0.237 142 R C 2.267 178.392 176.300 -0.292 0.000 1.137 142 R CA 2.131 58.028 56.100 -0.338 0.000 0.951 142 R CB -0.504 29.666 30.300 -0.217 0.000 0.851 142 R HN 0.212 nan 8.270 nan 0.000 0.434 143 K N -0.015 120.315 120.400 -0.117 0.000 2.097 143 K HA -0.160 4.143 4.320 -0.028 0.000 0.206 143 K C 2.213 178.748 176.600 -0.108 0.000 1.049 143 K CA 1.025 57.267 56.287 -0.074 0.000 0.933 143 K CB -0.130 32.381 32.500 0.018 0.000 0.717 143 K HN 0.120 nan 8.250 nan 0.000 0.442 144 R N 0.487 120.913 120.500 -0.123 0.000 2.066 144 R HA -0.070 4.253 4.340 -0.028 0.000 0.232 144 R C 2.205 178.381 176.300 -0.206 0.000 1.131 144 R CA 1.236 57.265 56.100 -0.119 0.000 0.955 144 R CB 0.035 30.297 30.300 -0.064 0.000 0.851 144 R HN 0.100 nan 8.270 nan 0.000 0.432 145 M N 0.642 120.003 119.600 -0.397 0.000 2.175 145 M HA -0.118 4.345 4.480 -0.028 0.000 0.264 145 M C 1.792 177.935 176.300 -0.262 0.000 1.063 145 M CA 1.606 56.660 55.300 -0.411 0.000 1.119 145 M CB -0.800 31.350 32.600 -0.749 0.000 1.377 145 M HN 0.186 nan 8.290 nan 0.000 0.415 146 E N 0.365 120.420 120.200 -0.242 0.000 2.110 146 E HA -0.111 4.222 4.350 -0.028 0.000 0.193 146 E C 2.078 178.614 176.600 -0.107 0.000 0.988 146 E CA 1.239 57.546 56.400 -0.156 0.000 0.804 146 E CB -0.149 29.472 29.700 -0.133 0.000 0.745 146 E HN 0.507 nan 8.360 nan 0.000 0.458 147 A N 1.283 124.043 122.820 -0.100 0.000 1.969 147 A HA -0.012 4.291 4.320 -0.028 0.000 0.218 147 A C 2.288 179.835 177.584 -0.063 0.000 1.169 147 A CA 1.443 53.441 52.037 -0.066 0.000 0.635 147 A CB -0.325 18.644 19.000 -0.052 0.000 0.810 147 A HN 0.269 nan 8.150 nan 0.000 0.445 148 A N -1.721 121.051 122.820 -0.081 0.000 2.208 148 A HA 0.411 4.714 4.320 -0.028 0.000 0.209 148 A C 1.733 179.279 177.584 -0.063 0.000 1.161 148 A CA 1.159 53.157 52.037 -0.066 0.000 0.782 148 A CB -0.872 18.086 19.000 -0.071 0.000 0.816 148 A HN 1.880 nan 8.150 nan 0.000 0.477 149 G N -0.347 108.407 108.800 -0.076 0.000 2.198 149 G HA2 -0.245 3.698 3.960 -0.028 0.000 0.257 149 G HA3 -0.245 3.698 3.960 -0.028 0.000 0.257 149 G C -0.027 174.833 174.900 -0.067 0.000 1.042 149 G CA 0.629 45.690 45.100 -0.065 0.000 0.791 149 G HN 0.606 nan 8.290 nan 0.000 0.502 150 K N -0.030 120.314 120.400 -0.094 0.000 2.208 150 K HA 0.557 4.860 4.320 -0.028 0.000 0.247 150 K C -2.474 174.061 176.600 -0.109 0.000 0.953 150 K CA -2.202 54.035 56.287 -0.083 0.000 0.837 150 K CB 1.741 34.196 32.500 -0.076 0.000 1.131 150 K HN -0.028 nan 8.250 nan 0.000 0.431 151 P HA -0.019 nan 4.420 nan 0.000 0.269 151 P C -0.030 177.229 177.300 -0.068 0.000 1.215 151 P CA -0.021 63.054 63.100 -0.042 0.000 0.780 151 P CB 0.451 32.158 31.700 0.012 0.000 0.898 152 T N -3.576 110.947 114.554 -0.051 0.000 3.339 152 T HA 0.097 4.430 4.350 -0.028 0.000 0.292 152 T C 0.445 175.299 174.700 0.256 0.000 1.012 152 T CA -0.335 61.753 62.100 -0.020 0.000 0.937 152 T CB -0.513 68.209 68.868 -0.242 0.000 1.164 152 T HN 0.368 nan 8.240 nan 0.000 0.509 153 D N 0.660 121.174 120.400 0.189 0.000 2.339 153 D HA 0.040 4.663 4.640 -0.028 0.000 0.217 153 D C 0.524 176.916 176.300 0.153 0.000 1.050 153 D CA -0.195 53.895 54.000 0.150 0.000 0.856 153 D CB 0.221 41.071 40.800 0.083 0.000 0.922 153 D HN 0.186 nan 8.370 nan 0.000 0.518 154 K N 1.686 122.217 120.400 0.217 0.000 3.271 154 K HA 0.278 4.581 4.320 -0.028 0.000 0.192 154 K C -2.606 174.019 176.600 0.043 0.000 1.108 154 K CA -1.466 54.895 56.287 0.123 0.000 0.902 154 K CB 1.504 34.070 32.500 0.111 0.000 0.889 154 K HN 0.243 nan 8.250 nan 0.000 0.520 155 P HA 0.065 nan 4.420 nan 0.000 0.275 155 P C -0.603 176.512 177.300 -0.308 0.000 1.227 155 P CA -0.212 62.555 63.100 -0.555 0.000 0.781 155 P CB 0.723 31.986 31.700 -0.729 0.000 0.906 156 N N 1.753 120.249 118.700 -0.341 0.000 2.405 156 N HA 0.626 5.349 4.740 -0.028 0.000 0.285 156 N C -1.757 173.648 175.510 -0.175 0.000 1.262 156 N CA -0.993 51.951 53.050 -0.176 0.000 0.773 156 N CB 1.218 39.639 38.487 -0.111 0.000 1.490 156 N HN 0.251 nan 8.380 nan 0.000 0.486 157 L N 0.724 121.893 121.223 -0.091 0.000 2.410 157 L HA 0.674 4.997 4.340 -0.028 0.000 0.270 157 L C -1.600 175.209 176.870 -0.101 0.000 0.983 157 L CA -0.806 53.987 54.840 -0.079 0.000 0.822 157 L CB 1.999 44.071 42.059 0.022 0.000 1.285 157 L HN 0.536 nan 8.230 nan 0.000 0.409 158 V N 4.391 124.228 119.914 -0.128 0.000 2.427 158 V HA 0.717 4.820 4.120 -0.028 0.000 0.286 158 V C 0.084 176.082 176.094 -0.160 0.000 1.034 158 V CA -0.142 62.082 62.300 -0.128 0.000 0.893 158 V CB 1.092 32.840 31.823 -0.126 0.000 0.982 158 V HN 1.088 nan 8.190 nan 0.000 0.452 159 C N 2.335 121.552 119.300 -0.139 0.000 3.314 159 C HA 0.974 5.417 4.460 -0.028 0.000 0.344 159 C C 0.512 175.459 174.990 -0.072 0.000 1.461 159 C CA -0.060 58.866 59.018 -0.154 0.000 1.249 159 C CB 1.158 28.747 27.740 -0.252 0.000 1.632 159 C HN 0.980 nan 8.230 nan 0.000 0.452 160 G N -0.398 108.380 108.800 -0.036 0.000 3.019 160 G HA2 0.751 4.694 3.960 -0.028 0.000 0.152 160 G HA3 0.751 4.694 3.960 -0.028 0.000 0.152 160 G C -2.538 172.409 174.900 0.078 0.000 1.320 160 G CA -0.734 44.389 45.100 0.038 0.000 1.013 160 G HN 0.806 nan 8.290 nan 0.000 0.593 161 P HA 0.167 nan 4.420 nan 0.000 0.241 161 P C 0.397 177.904 177.300 0.345 0.000 1.760 161 P CA -0.100 63.142 63.100 0.237 0.000 1.081 161 P CB -0.104 31.755 31.700 0.265 0.000 1.975 162 V N -0.050 120.033 119.914 0.281 0.000 3.003 162 V HA 0.240 4.343 4.120 -0.028 0.000 0.305 162 V C 0.678 177.020 176.094 0.413 0.000 1.078 162 V CA -0.716 61.765 62.300 0.302 0.000 1.083 162 V CB 0.533 32.501 31.823 0.242 0.000 1.039 162 V HN 0.270 nan 8.190 nan 0.000 0.481 163 Q N 0.779 120.771 119.800 0.321 0.000 2.417 163 Q HA 0.142 4.465 4.340 -0.028 0.000 0.241 163 Q C 0.831 177.005 176.000 0.291 0.000 1.008 163 Q CA -0.220 55.688 55.803 0.174 0.000 0.901 163 Q CB 1.109 29.861 28.738 0.023 0.000 1.259 163 Q HN 0.879 nan 8.270 nan 0.000 0.489 164 I N 2.790 123.465 120.570 0.174 0.000 2.502 164 I HA -0.314 3.839 4.170 -0.028 0.000 0.258 164 I C 2.271 178.482 176.117 0.157 0.000 1.172 164 I CA 1.457 62.854 61.300 0.162 0.000 1.430 164 I CB -0.487 37.525 38.000 0.020 0.000 1.086 164 I HN 0.834 nan 8.210 nan 0.000 0.440 165 C N -1.421 117.902 119.300 0.039 0.000 2.410 165 C HA -0.163 4.280 4.460 -0.028 0.000 0.281 165 C C 2.437 177.352 174.990 -0.125 0.000 1.318 165 C CA 0.131 59.090 59.018 -0.098 0.000 1.776 165 C CB -2.232 25.354 27.740 -0.257 0.000 1.942 165 C HN 0.669 nan 8.230 nan 0.000 0.508 166 W N 0.002 121.383 121.300 0.134 0.000 2.467 166 W HA 0.067 4.710 4.660 -0.028 0.000 0.275 166 W C 2.922 179.501 176.519 0.099 0.000 1.239 166 W CA 1.026 58.438 57.345 0.113 0.000 1.266 166 W CB -0.518 28.958 29.460 0.027 0.000 1.112 166 W HN 0.484 nan 8.180 nan 0.000 0.576 167 H N 0.227 119.435 119.070 0.230 0.000 2.395 167 H HA -0.036 4.503 4.556 -0.029 0.000 0.299 167 H C 1.799 177.112 175.328 -0.025 0.000 1.070 167 H CA 1.266 57.380 56.048 0.110 0.000 1.356 167 H CB 0.079 29.877 29.762 0.060 0.000 1.401 167 H HN 0.237 nan 8.280 nan 0.000 0.524 168 K N 0.293 120.700 120.400 0.012 0.000 2.062 168 K HA -0.112 4.191 4.320 -0.028 0.000 0.205 168 K C 2.046 178.440 176.600 -0.344 0.000 1.051 168 K CA 0.888 56.932 56.287 -0.405 0.000 0.941 168 K CB -0.193 32.117 32.500 -0.316 0.000 0.719 168 K HN 0.081 nan 8.250 nan 0.000 0.440 169 F N 2.202 122.134 119.950 -0.030 0.000 2.095 169 F HA -0.226 4.284 4.527 -0.029 0.000 0.298 169 F C 2.216 178.198 175.800 0.303 0.000 1.104 169 F CA 1.469 59.632 58.000 0.271 0.000 1.232 169 F CB -0.505 38.575 39.000 0.132 0.000 0.987 169 F HN -0.024 nan 8.300 nan 0.000 0.475 170 A N 0.457 123.336 122.820 0.098 0.000 1.883 170 A HA -0.251 4.052 4.320 -0.028 0.000 0.217 170 A C 2.233 179.765 177.584 -0.086 0.000 1.186 170 A CA 2.100 54.122 52.037 -0.024 0.000 0.624 170 A CB -0.840 18.197 19.000 0.063 0.000 0.822 170 A HN 0.451 nan 8.150 nan 0.000 0.444 171 R N -1.275 119.156 120.500 -0.116 0.000 2.062 171 R HA -0.096 4.227 4.340 -0.028 0.000 0.229 171 R C 1.789 178.073 176.300 -0.027 0.000 1.128 171 R CA 1.793 57.830 56.100 -0.106 0.000 0.960 171 R CB -0.862 29.331 30.300 -0.179 0.000 0.855 171 R HN 0.534 nan 8.270 nan 0.000 0.432 172 Y N -1.519 118.713 120.300 -0.113 0.000 2.373 172 Y HA -0.071 4.462 4.550 -0.029 0.000 0.293 172 Y C 1.321 176.900 175.900 -0.535 0.000 1.129 172 Y CA 0.146 58.033 58.100 -0.355 0.000 1.226 172 Y CB -0.347 37.801 38.460 -0.520 0.000 1.000 172 Y HN 0.177 nan 8.280 nan 0.000 0.549 173 W N 0.713 121.937 121.300 -0.126 0.000 2.966 173 W HA 0.176 4.818 4.660 -0.029 0.000 0.406 173 W C -0.406 176.020 176.519 -0.156 0.000 1.027 173 W CA -0.131 57.111 57.345 -0.172 0.000 1.930 173 W CB 0.050 29.273 29.460 -0.395 0.000 1.144 173 W HN 0.094 nan 8.180 nan 0.000 0.626 174 D N 0.923 121.325 120.400 0.003 0.000 2.697 174 D HA -0.151 4.472 4.640 -0.028 0.000 0.238 174 D C -0.356 175.939 176.300 -0.009 0.000 1.152 174 D CA 0.769 54.769 54.000 0.001 0.000 0.666 174 D CB -1.565 39.247 40.800 0.021 0.000 1.037 174 D HN -0.120 nan 8.370 nan 0.000 0.423 175 V N 0.565 120.451 119.914 -0.046 0.000 2.495 175 V HA 0.193 4.295 4.120 -0.028 0.000 0.298 175 V C 0.684 176.763 176.094 -0.025 0.000 1.031 175 V CA -0.848 61.426 62.300 -0.044 0.000 0.871 175 V CB 2.201 34.009 31.823 -0.026 0.000 0.988 175 V HN 0.161 nan 8.190 nan 0.000 0.432 176 E N 3.729 123.908 120.200 -0.035 0.000 2.299 176 E HA 0.202 4.535 4.350 -0.028 0.000 0.272 176 E C -0.989 175.596 176.600 -0.024 0.000 1.043 176 E CA -0.615 55.770 56.400 -0.025 0.000 0.895 176 E CB 1.042 30.725 29.700 -0.028 0.000 1.011 176 E HN 0.517 nan 8.360 nan 0.000 0.432 177 L N 5.695 126.906 121.223 -0.019 0.000 2.281 177 L HA 0.249 4.572 4.340 -0.028 0.000 0.285 177 L C -0.315 176.527 176.870 -0.047 0.000 1.074 177 L CA 0.071 54.889 54.840 -0.036 0.000 0.817 177 L CB 0.669 42.681 42.059 -0.079 0.000 1.168 177 L HN 0.519 nan 8.230 nan 0.000 0.434 178 R N 4.634 125.100 120.500 -0.057 0.000 2.575 178 R HA 0.229 4.552 4.340 -0.028 0.000 0.281 178 R C -0.645 175.620 176.300 -0.058 0.000 1.272 178 R CA -0.292 55.777 56.100 -0.051 0.000 1.417 178 R CB 0.570 30.837 30.300 -0.056 0.000 1.121 178 R HN 0.608 nan 8.270 nan 0.000 0.583 179 E N 2.980 123.153 120.200 -0.046 0.000 2.194 179 E HA 0.116 4.449 4.350 -0.028 0.000 0.284 179 E C -0.527 176.062 176.600 -0.018 0.000 1.035 179 E CA -0.826 55.553 56.400 -0.034 0.000 0.836 179 E CB 0.718 30.413 29.700 -0.010 0.000 1.070 179 E HN 0.243 nan 8.360 nan 0.000 0.401 180 I N 8.349 128.907 120.570 -0.020 0.000 2.436 180 I HA 0.113 4.266 4.170 -0.028 0.000 0.289 180 I C -1.858 174.251 176.117 -0.013 0.000 1.083 180 I CA -2.177 59.110 61.300 -0.020 0.000 1.372 180 I CB 0.535 38.523 38.000 -0.020 0.000 1.408 180 I HN 0.440 nan 8.210 nan 0.000 0.516 181 P HA 0.142 nan 4.420 nan 0.000 0.275 181 P C -0.539 176.733 177.300 -0.047 0.000 1.228 181 P CA -0.444 62.641 63.100 -0.025 0.000 0.786 181 P CB 0.687 32.372 31.700 -0.025 0.000 0.927 182 M N 2.623 122.197 119.600 -0.043 0.000 2.240 182 M HA 0.274 4.736 4.480 -0.028 0.000 0.333 182 M C 1.008 177.267 176.300 -0.069 0.000 1.110 182 M CA 0.518 55.782 55.300 -0.059 0.000 1.173 182 M CB 0.339 32.921 32.600 -0.029 0.000 1.458 182 M HN 0.397 nan 8.290 nan 0.000 0.458 183 R N 0.944 121.389 120.500 -0.092 0.000 2.680 183 R HA 0.609 4.932 4.340 -0.028 0.000 0.269 183 R C -3.230 173.028 176.300 -0.071 0.000 1.026 183 R CA -2.079 53.977 56.100 -0.074 0.000 0.889 183 R CB 0.345 30.598 30.300 -0.078 0.000 1.241 183 R HN 0.225 nan 8.270 nan 0.000 0.463 184 P HA -0.060 nan 4.420 nan 0.000 0.259 184 P C 0.664 177.944 177.300 -0.033 0.000 1.163 184 P CA 2.341 65.424 63.100 -0.028 0.000 0.760 184 P CB 0.412 32.101 31.700 -0.019 0.000 0.762 185 G N 2.560 111.352 108.800 -0.013 0.000 2.212 185 G HA2 -0.310 3.632 3.960 -0.028 0.000 0.266 185 G HA3 -0.310 3.632 3.960 -0.028 0.000 0.266 185 G C 0.287 175.165 174.900 -0.037 0.000 0.978 185 G CA 0.292 45.394 45.100 0.004 0.000 0.632 185 G HN 0.630 nan 8.290 nan 0.000 0.537 186 Q N -0.181 119.528 119.800 -0.153 0.000 3.662 186 Q HA 0.499 4.822 4.340 -0.028 0.000 0.237 186 Q C 0.411 176.113 176.000 -0.496 0.000 0.895 186 Q CA -0.503 55.009 55.803 -0.485 0.000 0.767 186 Q CB 0.084 28.531 28.738 -0.485 0.000 1.469 186 Q HN 0.354 nan 8.270 nan 0.000 0.424 187 L N 3.930 125.027 121.223 -0.210 0.000 2.922 187 L HA 0.314 4.637 4.340 -0.028 0.000 0.244 187 L C -0.550 176.403 176.870 0.139 0.000 1.324 187 L CA 0.044 54.883 54.840 -0.003 0.000 1.172 187 L CB -1.062 41.076 42.059 0.132 0.000 1.545 187 L HN 0.364 nan 8.230 nan 0.000 0.438 188 F N -2.861 117.124 119.950 0.058 0.000 2.817 188 F HA 0.425 4.935 4.527 -0.029 0.000 0.317 188 F C -0.606 175.219 175.800 0.042 0.000 1.168 188 F CA -1.659 56.375 58.000 0.058 0.000 0.911 188 F CB 1.341 40.380 39.000 0.066 0.000 1.337 188 F HN -0.178 nan 8.300 nan 0.000 0.464 189 M N 3.844 123.641 119.600 0.329 0.000 2.156 189 M HA 0.249 4.712 4.480 -0.028 0.000 0.345 189 M C -0.967 175.533 176.300 0.333 0.000 1.398 189 M CA -0.301 55.114 55.300 0.191 0.000 1.148 189 M CB 0.057 32.721 32.600 0.107 0.000 1.663 189 M HN 0.685 nan 8.290 nan 0.000 0.464 190 D N 5.519 126.049 120.400 0.217 0.000 2.312 190 D HA 0.301 4.924 4.640 -0.028 0.000 0.248 190 D C -2.473 173.909 176.300 0.136 0.000 1.086 190 D CA -1.653 52.511 54.000 0.272 0.000 0.948 190 D CB 0.474 41.374 40.800 0.166 0.000 1.162 190 D HN 0.294 nan 8.370 nan 0.000 0.446 191 P HA -0.195 nan 4.420 nan 0.000 0.215 191 P C 1.515 178.831 177.300 0.027 0.000 1.157 191 P CA 1.766 64.904 63.100 0.063 0.000 0.874 191 P CB 0.144 31.887 31.700 0.072 0.000 0.790 192 K N -0.053 120.368 120.400 0.037 0.000 2.009 192 K HA -0.169 4.134 4.320 -0.028 0.000 0.210 192 K C 2.175 178.771 176.600 -0.006 0.000 1.049 192 K CA 1.520 57.817 56.287 0.017 0.000 0.929 192 K CB -0.190 32.324 32.500 0.024 0.000 0.714 192 K HN -0.057 nan 8.250 nan 0.000 0.440 193 R N 0.153 120.649 120.500 -0.007 0.000 2.148 193 R HA -0.068 4.255 4.340 -0.028 0.000 0.223 193 R C 2.417 178.691 176.300 -0.043 0.000 1.088 193 R CA 1.326 57.412 56.100 -0.024 0.000 0.985 193 R CB -0.233 30.050 30.300 -0.028 0.000 0.880 193 R HN 0.408 nan 8.270 nan 0.000 0.451 194 M N 0.776 120.350 119.600 -0.042 0.000 2.059 194 M HA -0.185 4.278 4.480 -0.028 0.000 0.259 194 M C 1.786 177.997 176.300 -0.149 0.000 1.072 194 M CA 1.763 57.014 55.300 -0.080 0.000 1.117 194 M CB 0.010 32.571 32.600 -0.065 0.000 1.320 194 M HN 0.013 nan 8.290 nan 0.000 0.408 195 I N 1.010 121.481 120.570 -0.165 0.000 2.264 195 I HA -0.279 3.874 4.170 -0.028 0.000 0.248 195 I C 2.132 178.130 176.117 -0.199 0.000 1.111 195 I CA 1.718 62.850 61.300 -0.279 0.000 1.382 195 I CB -1.634 36.267 38.000 -0.164 0.000 1.060 195 I HN 0.468 nan 8.210 nan 0.000 0.418 196 E N 0.563 120.710 120.200 -0.089 0.000 2.209 196 E HA -0.163 4.170 4.350 -0.028 0.000 0.196 196 E C 2.061 178.632 176.600 -0.049 0.000 0.993 196 E CA 1.229 57.605 56.400 -0.040 0.000 0.819 196 E CB -0.043 29.645 29.700 -0.020 0.000 0.745 196 E HN 0.510 nan 8.360 nan 0.000 0.477 197 A N 0.087 122.856 122.820 -0.085 0.000 2.195 197 A HA 0.060 4.362 4.320 -0.028 0.000 0.210 197 A C 0.944 178.471 177.584 -0.095 0.000 1.165 197 A CA -0.180 51.813 52.037 -0.073 0.000 0.806 197 A CB 0.197 19.153 19.000 -0.073 0.000 0.847 197 A HN 0.183 nan 8.150 nan 0.000 0.482 198 C N 1.701 120.892 119.300 -0.182 0.000 2.539 198 C HA 0.577 5.020 4.460 -0.028 0.000 0.392 198 C C 0.126 175.112 174.990 -0.006 0.000 1.269 198 C CA -0.141 58.748 59.018 -0.215 0.000 2.250 198 C CB 0.121 27.495 27.740 -0.611 0.000 2.584 198 C HN 0.775 nan 8.230 nan 0.000 0.589 199 D N -0.350 120.121 120.400 0.117 0.000 2.838 199 D HA 0.155 4.778 4.640 -0.028 0.000 0.334 199 D C 0.335 176.789 176.300 0.258 0.000 1.315 199 D CA -0.673 53.472 54.000 0.242 0.000 0.917 199 D CB 0.105 40.995 40.800 0.151 0.000 1.435 199 D HN 0.601 nan 8.370 nan 0.000 0.517 200 E N -0.681 119.661 120.200 0.237 0.000 2.409 200 E HA -0.123 4.210 4.350 -0.028 0.000 0.198 200 E C 0.260 177.108 176.600 0.412 0.000 1.024 200 E CA 0.658 57.219 56.400 0.269 0.000 0.861 200 E CB -0.395 29.416 29.700 0.185 0.000 0.788 200 E HN 0.268 nan 8.360 nan 0.000 0.521 201 N N 0.739 119.625 118.700 0.309 0.000 2.280 201 N HA 0.017 4.739 4.740 -0.028 0.000 0.192 201 N C -0.407 175.010 175.510 -0.155 0.000 1.109 201 N CA 0.305 53.535 53.050 0.300 0.000 0.855 201 N CB 0.769 39.365 38.487 0.183 0.000 0.974 201 N HN 0.044 nan 8.380 nan 0.000 0.482 202 T N 2.141 116.664 114.554 -0.053 0.000 2.752 202 T HA 0.141 4.474 4.350 -0.028 0.000 0.295 202 T C 1.925 176.448 174.700 -0.294 0.000 0.923 202 T CA -0.282 61.713 62.100 -0.174 0.000 1.112 202 T CB 0.561 69.399 68.868 -0.051 0.000 0.884 202 T HN 0.224 nan 8.240 nan 0.000 0.525 203 I N 0.868 121.142 120.570 -0.493 0.000 2.928 203 I HA 0.403 4.556 4.170 -0.028 0.000 0.266 203 I C 0.956 177.060 176.117 -0.021 0.000 1.234 203 I CA 0.105 61.188 61.300 -0.361 0.000 1.483 203 I CB -0.101 37.716 38.000 -0.306 0.000 1.097 203 I HN 0.670 nan 8.210 nan 0.000 0.455 204 G N 0.100 108.870 108.800 -0.051 0.000 2.320 204 G HA2 0.409 4.352 3.960 -0.028 0.000 0.297 204 G HA3 0.409 4.352 3.960 -0.028 0.000 0.297 204 G C -1.747 173.105 174.900 -0.080 0.000 1.344 204 G CA -0.420 44.671 45.100 -0.015 0.000 0.851 204 G HN -0.063 nan 8.290 nan 0.000 0.567 205 V N -0.384 119.478 119.914 -0.087 0.000 2.680 205 V HA 0.687 4.790 4.120 -0.028 0.000 0.309 205 V C -0.287 175.701 176.094 -0.177 0.000 1.052 205 V CA -0.706 61.512 62.300 -0.135 0.000 0.908 205 V CB 1.882 33.638 31.823 -0.111 0.000 1.001 205 V HN 0.773 nan 8.190 nan 0.000 0.431 206 V N 6.473 126.223 119.914 -0.273 0.000 2.305 206 V HA 0.364 4.467 4.120 -0.028 0.000 0.275 206 V C -2.520 173.414 176.094 -0.267 0.000 1.020 206 V CA -1.634 60.446 62.300 -0.367 0.000 0.811 206 V CB 1.510 32.824 31.823 -0.848 0.000 1.031 206 V HN 0.740 nan 8.190 nan 0.000 0.439 207 P HA 0.341 nan 4.420 nan 0.000 0.282 207 P C -0.273 176.989 177.300 -0.062 0.000 1.249 207 P CA -0.154 62.896 63.100 -0.085 0.000 0.806 207 P CB 0.737 32.403 31.700 -0.057 0.000 0.984 208 T N 3.277 117.828 114.554 -0.006 0.000 2.781 208 T HA 0.254 4.587 4.350 -0.028 0.000 0.305 208 T C -0.328 174.420 174.700 0.080 0.000 1.001 208 T CA -0.025 62.100 62.100 0.040 0.000 0.950 208 T CB -0.549 68.355 68.868 0.059 0.000 0.955 208 T HN 0.157 nan 8.240 nan 0.000 0.471 209 F N 3.744 123.607 119.950 -0.145 0.000 2.661 209 F HA 0.497 5.007 4.527 -0.029 0.000 0.356 209 F C 1.047 176.849 175.800 0.003 0.000 1.244 209 F CA -0.836 57.023 58.000 -0.235 0.000 1.290 209 F CB -0.585 38.084 39.000 -0.551 0.000 1.677 209 F HN 0.787 nan 8.300 nan 0.000 0.649 210 G N 2.818 111.622 108.800 0.007 0.000 2.328 210 G HA2 0.005 3.948 3.960 -0.028 0.000 0.244 210 G HA3 0.005 3.948 3.960 -0.028 0.000 0.244 210 G C -1.176 173.736 174.900 0.020 0.000 1.317 210 G CA -0.807 44.275 45.100 -0.029 0.000 1.261 210 G HN 0.313 nan 8.290 nan 0.000 0.648 211 V N 2.239 122.158 119.914 0.008 0.000 2.529 211 V HA 0.258 4.361 4.120 -0.028 0.000 0.292 211 V C 2.254 178.355 176.094 0.011 0.000 1.028 211 V CA 1.020 63.341 62.300 0.034 0.000 1.074 211 V CB 0.840 32.731 31.823 0.113 0.000 0.958 211 V HN 1.070 nan 8.190 nan 0.000 0.481 212 T N 2.373 116.806 114.554 -0.201 0.000 2.684 212 T HA -0.255 4.078 4.350 -0.028 0.000 0.267 212 T C 1.463 176.080 174.700 -0.137 0.000 1.036 212 T CA 1.890 63.804 62.100 -0.310 0.000 1.148 212 T CB -0.542 67.842 68.868 -0.805 0.000 0.863 212 T HN 0.586 nan 8.240 nan 0.000 0.436 213 Y N 2.735 123.118 120.300 0.139 0.000 2.274 213 Y HA 0.028 4.562 4.550 -0.028 0.000 0.290 213 Y C 3.080 179.164 175.900 0.307 0.000 1.145 213 Y CA 1.215 59.453 58.100 0.232 0.000 1.203 213 Y CB -0.984 37.588 38.460 0.186 0.000 0.984 213 Y HN 0.583 nan 8.280 nan 0.000 0.533 214 T N -6.095 108.643 114.554 0.307 0.000 2.955 214 T HA 0.465 4.798 4.350 -0.028 0.000 0.251 214 T C 1.839 176.612 174.700 0.122 0.000 1.002 214 T CA 0.457 62.682 62.100 0.208 0.000 0.970 214 T CB 0.260 69.238 68.868 0.185 0.000 1.091 214 T HN 0.401 nan 8.240 nan 0.000 0.495 215 G N 1.911 110.771 108.800 0.100 0.000 2.199 215 G HA2 -0.231 3.712 3.960 -0.028 0.000 0.254 215 G HA3 -0.231 3.712 3.960 -0.028 0.000 0.254 215 G C -0.061 174.741 174.900 -0.163 0.000 0.982 215 G CA -0.047 45.053 45.100 -0.001 0.000 0.632 215 G HN 0.625 nan 8.290 nan 0.000 0.529 216 N N 0.020 118.649 118.700 -0.118 0.000 2.515 216 N HA 0.513 5.236 4.740 -0.028 0.000 0.279 216 N C -0.355 174.982 175.510 -0.289 0.000 1.164 216 N CA -0.253 52.658 53.050 -0.231 0.000 0.982 216 N CB 0.516 38.955 38.487 -0.079 0.000 1.170 216 N HN 0.102 nan 8.380 nan 0.000 0.474 217 Y N 0.575 120.603 120.300 -0.454 0.000 2.309 217 Y HA 0.123 4.655 4.550 -0.029 0.000 0.327 217 Y C 1.049 176.543 175.900 -0.676 0.000 1.172 217 Y CA -0.108 57.575 58.100 -0.695 0.000 1.280 217 Y CB 0.499 38.285 38.460 -1.124 0.000 1.234 217 Y HN 0.273 nan 8.280 nan 0.000 0.512 218 E N 2.888 122.960 120.200 -0.212 0.000 2.146 218 E HA 0.231 4.564 4.350 -0.028 0.000 0.282 218 E C -1.351 175.148 176.600 -0.168 0.000 0.989 218 E CA -0.548 55.746 56.400 -0.178 0.000 0.799 218 E CB 0.677 30.372 29.700 -0.007 0.000 1.088 218 E HN 0.342 nan 8.360 nan 0.000 0.397 219 F N 4.268 124.242 119.950 0.039 0.000 2.444 219 F HA 0.188 4.698 4.527 -0.028 0.000 0.360 219 F C -1.429 174.373 175.800 0.003 0.000 1.106 219 F CA -2.137 55.894 58.000 0.051 0.000 1.170 219 F CB 0.795 39.805 39.000 0.016 0.000 1.113 219 F HN 0.414 nan 8.300 nan 0.000 0.521 220 P HA -0.180 nan 4.420 nan 0.000 0.221 220 P C 1.633 178.978 177.300 0.075 0.000 1.150 220 P CA 0.989 64.113 63.100 0.041 0.000 0.800 220 P CB 0.166 31.828 31.700 -0.064 0.000 0.787 221 Q N -0.089 119.750 119.800 0.065 0.000 2.030 221 Q HA -0.152 4.171 4.340 -0.028 0.000 0.204 221 Q C -0.639 175.404 176.000 0.073 0.000 0.986 221 Q CA 2.617 58.436 55.803 0.026 0.000 0.843 221 Q CB -1.557 27.167 28.738 -0.024 0.000 0.904 221 Q HN 0.207 nan 8.270 nan 0.000 0.420 222 P HA -0.142 nan 4.420 nan 0.000 0.218 222 P C 0.867 178.218 177.300 0.086 0.000 1.149 222 P CA 1.156 64.298 63.100 0.071 0.000 0.817 222 P CB -0.023 31.718 31.700 0.069 0.000 0.785 223 L N -1.831 119.448 121.223 0.093 0.000 2.109 223 L HA -0.168 4.155 4.340 -0.028 0.000 0.207 223 L C 2.703 179.612 176.870 0.066 0.000 1.086 223 L CA 1.218 56.098 54.840 0.067 0.000 0.760 223 L CB -1.117 40.973 42.059 0.051 0.000 0.910 223 L HN 0.154 nan 8.230 nan 0.000 0.437 224 H N 0.675 119.745 119.070 -0.001 0.000 2.389 224 H HA -0.166 4.372 4.556 -0.029 0.000 0.299 224 H C 1.569 176.905 175.328 0.013 0.000 1.081 224 H CA 1.722 57.768 56.048 -0.004 0.000 1.345 224 H CB 0.201 29.949 29.762 -0.023 0.000 1.393 224 H HN 0.321 nan 8.280 nan 0.000 0.520 225 D N 0.476 120.989 120.400 0.189 0.000 2.117 225 D HA -0.097 4.525 4.640 -0.028 0.000 0.197 225 D C 2.234 178.581 176.300 0.078 0.000 0.987 225 D CA 1.230 55.308 54.000 0.130 0.000 0.829 225 D CB -0.411 40.442 40.800 0.089 0.000 0.961 225 D HN 0.460 nan 8.370 nan 0.000 0.460 226 A N 0.689 123.545 122.820 0.059 0.000 1.930 226 A HA -0.095 4.208 4.320 -0.028 0.000 0.217 226 A C 2.383 180.001 177.584 0.056 0.000 1.175 226 A CA 0.788 52.855 52.037 0.050 0.000 0.627 226 A CB -0.683 18.331 19.000 0.024 0.000 0.815 226 A HN 0.201 nan 8.150 nan 0.000 0.443 227 L N -0.719 120.505 121.223 0.003 0.000 2.141 227 L HA -0.153 4.170 4.340 -0.028 0.000 0.209 227 L C 1.984 178.888 176.870 0.057 0.000 1.094 227 L CA 1.185 56.033 54.840 0.013 0.000 0.763 227 L CB -0.601 41.396 42.059 -0.104 0.000 0.908 227 L HN 0.284 nan 8.230 nan 0.000 0.437 228 D N 0.239 120.641 120.400 0.004 0.000 2.097 228 D HA -0.192 4.431 4.640 -0.028 0.000 0.197 228 D C 2.126 178.467 176.300 0.068 0.000 0.984 228 D CA 1.119 55.137 54.000 0.029 0.000 0.826 228 D CB 0.035 40.868 40.800 0.055 0.000 0.973 228 D HN 0.160 nan 8.370 nan 0.000 0.460 229 K N -0.407 120.045 120.400 0.087 0.000 2.057 229 K HA -0.166 4.137 4.320 -0.028 0.000 0.207 229 K C 2.141 178.816 176.600 0.124 0.000 1.049 229 K CA 0.734 57.076 56.287 0.090 0.000 0.931 229 K CB -0.302 32.254 32.500 0.093 0.000 0.714 229 K HN 0.018 nan 8.250 nan 0.000 0.440 230 F N 2.245 122.194 119.950 -0.001 0.000 2.126 230 F HA -0.236 4.274 4.527 -0.028 0.000 0.299 230 F C 2.540 178.342 175.800 0.004 0.000 1.096 230 F CA 2.086 60.087 58.000 0.002 0.000 1.255 230 F CB -0.409 38.590 39.000 -0.002 0.000 0.997 230 F HN 0.200 nan 8.300 nan 0.000 0.479 231 Q N -0.162 119.662 119.800 0.040 0.000 2.119 231 Q HA -0.125 4.198 4.340 -0.028 0.000 0.201 231 Q C 2.228 178.180 176.000 -0.079 0.000 0.972 231 Q CA 1.356 57.124 55.803 -0.058 0.000 0.847 231 Q CB -0.317 28.432 28.738 0.018 0.000 0.903 231 Q HN 0.445 nan 8.270 nan 0.000 0.433 232 A N 0.724 123.524 122.820 -0.034 0.000 1.930 232 A HA -0.183 4.120 4.320 -0.028 0.000 0.217 232 A C 1.519 179.069 177.584 -0.056 0.000 1.175 232 A CA 1.720 53.739 52.037 -0.030 0.000 0.627 232 A CB -0.341 18.658 19.000 -0.001 0.000 0.815 232 A HN 0.444 nan 8.150 nan 0.000 0.443 233 D N -1.138 119.213 120.400 -0.082 0.000 2.162 233 D HA -0.048 4.575 4.640 -0.028 0.000 0.205 233 D C 2.093 178.291 176.300 -0.169 0.000 0.964 233 D CA 2.055 55.997 54.000 -0.098 0.000 0.847 233 D CB -0.220 40.541 40.800 -0.066 0.000 0.988 233 D HN 0.607 nan 8.370 nan 0.000 0.480 234 T N -4.294 110.075 114.554 -0.309 0.000 2.971 234 T HA 0.379 4.712 4.350 -0.028 0.000 0.252 234 T C 1.658 176.210 174.700 -0.247 0.000 1.022 234 T CA 0.788 62.681 62.100 -0.345 0.000 0.980 234 T CB 0.998 69.464 68.868 -0.671 0.000 1.044 234 T HN 0.165 nan 8.240 nan 0.000 0.501 235 G N 1.763 110.439 108.800 -0.207 0.000 2.176 235 G HA2 -0.198 3.745 3.960 -0.028 0.000 0.253 235 G HA3 -0.198 3.745 3.960 -0.028 0.000 0.253 235 G C 0.028 174.870 174.900 -0.096 0.000 0.979 235 G CA 0.099 45.130 45.100 -0.116 0.000 0.641 235 G HN 0.672 nan 8.290 nan 0.000 0.530 236 I N 1.638 122.106 120.570 -0.169 0.000 2.396 236 I HA 0.280 4.433 4.170 -0.028 0.000 0.289 236 I C -0.250 175.912 176.117 0.076 0.000 1.056 236 I CA -0.402 60.878 61.300 -0.033 0.000 1.365 236 I CB 1.095 39.088 38.000 -0.011 0.000 1.407 236 I HN 0.007 nan 8.210 nan 0.000 0.509 237 D N 8.506 128.969 120.400 0.105 0.000 2.443 237 D HA 0.420 5.043 4.640 -0.028 0.000 0.221 237 D C -0.530 175.859 176.300 0.149 0.000 1.097 237 D CA -0.218 53.849 54.000 0.111 0.000 0.865 237 D CB 0.602 41.447 40.800 0.075 0.000 1.034 237 D HN 0.285 nan 8.370 nan 0.000 0.511 238 I N 3.109 123.769 120.570 0.150 0.000 2.377 238 I HA 0.271 4.424 4.170 -0.028 0.000 0.293 238 I C 0.473 176.626 176.117 0.061 0.000 0.987 238 I CA -0.846 60.528 61.300 0.123 0.000 1.185 238 I CB 1.604 39.666 38.000 0.104 0.000 1.341 238 I HN 0.179 nan 8.210 nan 0.000 0.455 239 D N 5.973 126.420 120.400 0.079 0.000 2.437 239 D HA 0.618 5.241 4.640 -0.028 0.000 0.259 239 D C -0.423 175.900 176.300 0.039 0.000 1.118 239 D CA -0.319 53.721 54.000 0.066 0.000 1.017 239 D CB 1.740 42.614 40.800 0.123 0.000 1.120 239 D HN 0.297 nan 8.370 nan 0.000 0.541 240 M N -0.139 119.486 119.600 0.041 0.000 2.591 240 M HA 0.295 4.758 4.480 -0.028 0.000 0.306 240 M C -0.914 175.407 176.300 0.035 0.000 1.190 240 M CA -0.750 54.554 55.300 0.007 0.000 0.889 240 M CB 2.621 35.204 32.600 -0.028 0.000 1.728 240 M HN 0.306 nan 8.290 nan 0.000 0.458 241 H N 1.919 120.937 119.070 -0.086 0.000 2.658 241 H HA 0.517 5.056 4.556 -0.029 0.000 0.337 241 H C -1.650 173.597 175.328 -0.134 0.000 1.009 241 H CA -0.637 55.361 56.048 -0.084 0.000 1.231 241 H CB 1.020 30.754 29.762 -0.047 0.000 1.508 241 H HN 0.513 nan 8.280 nan 0.000 0.517 242 I N 4.249 124.406 120.570 -0.688 0.000 2.325 242 I HA 0.091 4.244 4.170 -0.028 0.000 0.291 242 I C 0.281 176.148 176.117 -0.417 0.000 1.019 242 I CA -0.413 60.617 61.300 -0.449 0.000 1.302 242 I CB 0.827 38.595 38.000 -0.387 0.000 1.401 242 I HN 0.732 nan 8.210 nan 0.000 0.485 243 D N 6.652 127.003 120.400 -0.082 0.000 2.453 243 D HA 0.319 4.942 4.640 -0.028 0.000 0.223 243 D C 0.365 176.692 176.300 0.044 0.000 1.183 243 D CA -0.196 53.888 54.000 0.140 0.000 0.933 243 D CB 0.833 41.846 40.800 0.355 0.000 1.038 243 D HN 0.611 nan 8.370 nan 0.000 0.513 244 A N 3.366 126.157 122.820 -0.048 0.000 2.842 244 A HA 0.513 4.816 4.320 -0.028 0.000 0.298 244 A C 1.787 179.402 177.584 0.051 0.000 1.293 244 A CA 0.278 52.270 52.037 -0.074 0.000 0.959 244 A CB -0.126 18.667 19.000 -0.346 0.000 1.119 244 A HN 0.552 nan 8.150 nan 0.000 0.564 245 A N 0.758 123.658 122.820 0.133 0.000 1.929 245 A HA -0.266 4.037 4.320 -0.028 0.000 0.221 245 A C 2.497 180.280 177.584 0.332 0.000 1.211 245 A CA 2.918 55.082 52.037 0.213 0.000 0.657 245 A CB -0.725 18.366 19.000 0.151 0.000 0.827 245 A HN 1.173 nan 8.150 nan 0.000 0.462 246 S N -1.930 113.960 115.700 0.317 0.000 2.444 246 S HA 0.249 4.702 4.470 -0.028 0.000 0.223 246 S C 2.145 176.925 174.600 0.299 0.000 1.054 246 S CA 0.976 59.474 58.200 0.496 0.000 0.947 246 S CB -1.194 62.329 63.200 0.539 0.000 0.850 246 S HN 0.802 nan 8.310 nan 0.000 0.527 247 G N 1.586 110.414 108.800 0.047 0.000 2.450 247 G HA2 0.024 3.967 3.960 -0.028 0.000 0.220 247 G HA3 0.024 3.967 3.960 -0.028 0.000 0.220 247 G C 1.425 176.189 174.900 -0.227 0.000 1.130 247 G CA 0.754 45.726 45.100 -0.213 0.000 0.760 247 G HN 0.688 nan 8.290 nan 0.000 0.557 248 G N 0.055 108.742 108.800 -0.189 0.000 2.485 248 G HA2 -0.130 3.813 3.960 -0.028 0.000 0.221 248 G HA3 -0.130 3.813 3.960 -0.028 0.000 0.221 248 G C 1.015 175.936 174.900 0.036 0.000 1.115 248 G CA 0.482 45.464 45.100 -0.196 0.000 0.751 248 G HN 0.389 nan 8.290 nan 0.000 0.567 249 F N -0.455 119.771 119.950 0.460 0.000 2.708 249 F HA 0.505 5.016 4.527 -0.026 0.000 0.300 249 F C 1.463 177.636 175.800 0.621 0.000 1.118 249 F CA -0.380 57.972 58.000 0.587 0.000 1.307 249 F CB 0.461 39.875 39.000 0.690 0.000 0.986 249 F HN -0.007 nan 8.300 nan 0.000 0.522 250 L N -1.318 120.184 121.223 0.466 0.000 2.777 250 L HA 0.297 4.619 4.340 -0.028 0.000 0.172 250 L C 2.481 179.541 176.870 0.317 0.000 1.179 250 L CA 0.785 55.872 54.840 0.411 0.000 0.859 250 L CB -0.937 41.224 42.059 0.170 0.000 1.269 250 L HN -0.018 nan 8.230 nan 0.000 0.511 251 A N 0.955 123.867 122.820 0.152 0.000 1.927 251 A HA -0.153 4.150 4.320 -0.028 0.000 0.220 251 A C -0.409 177.276 177.584 0.169 0.000 1.185 251 A CA 2.111 54.233 52.037 0.142 0.000 0.639 251 A CB -1.913 17.097 19.000 0.017 0.000 0.820 251 A HN 0.272 nan 8.150 nan 0.000 0.451 252 P HA -0.112 nan 4.420 nan 0.000 0.219 252 P C 0.729 177.889 177.300 -0.234 0.000 1.146 252 P CA 1.074 64.091 63.100 -0.137 0.000 0.808 252 P CB -0.096 31.349 31.700 -0.426 0.000 0.779 253 F N -1.681 118.402 119.950 0.221 0.000 2.437 253 F HA 0.034 4.545 4.527 -0.027 0.000 0.288 253 F C 1.998 177.891 175.800 0.155 0.000 1.085 253 F CA 0.586 58.700 58.000 0.190 0.000 1.430 253 F CB -1.138 38.012 39.000 0.250 0.000 1.120 253 F HN -0.232 nan 8.300 nan 0.000 0.556 254 V N -3.189 116.908 119.914 0.305 0.000 3.605 254 V HA 0.686 4.789 4.120 -0.028 0.000 0.284 254 V C 0.563 176.700 176.094 0.072 0.000 1.386 254 V CA 0.467 62.859 62.300 0.153 0.000 1.053 254 V CB -0.071 31.793 31.823 0.067 0.000 0.857 254 V HN 0.115 nan 8.190 nan 0.000 0.436 255 A N 1.251 124.140 122.820 0.116 0.000 3.474 255 A HA 0.596 4.899 4.320 -0.028 0.000 0.251 255 A C -1.396 176.278 177.584 0.151 0.000 1.062 255 A CA -0.171 51.932 52.037 0.110 0.000 0.945 255 A CB 0.186 19.261 19.000 0.124 0.000 1.296 255 A HN 0.277 nan 8.150 nan 0.000 0.592 256 P HA -0.146 nan 4.420 nan 0.000 0.221 256 P C 0.192 177.558 177.300 0.110 0.000 1.145 256 P CA 1.160 64.342 63.100 0.137 0.000 0.795 256 P CB 0.287 32.052 31.700 0.109 0.000 0.775 257 D N -0.154 120.295 120.400 0.082 0.000 2.347 257 D HA 0.065 4.688 4.640 -0.028 0.000 0.213 257 D C 1.063 177.394 176.300 0.051 0.000 0.985 257 D CA 0.216 54.240 54.000 0.040 0.000 0.879 257 D CB -0.175 40.637 40.800 0.019 0.000 0.919 257 D HN 0.300 nan 8.370 nan 0.000 0.526 258 I N 1.668 122.320 120.570 0.136 0.000 2.517 258 I HA -0.044 4.109 4.170 -0.028 0.000 0.285 258 I C 0.124 176.338 176.117 0.161 0.000 1.106 258 I CA -0.168 61.248 61.300 0.193 0.000 1.402 258 I CB 1.062 39.276 38.000 0.356 0.000 1.399 258 I HN -0.340 nan 8.210 nan 0.000 0.535 259 V N 8.141 128.072 119.914 0.028 0.000 2.339 259 V HA 0.084 4.187 4.120 -0.028 0.000 0.261 259 V C 0.543 176.552 176.094 -0.140 0.000 1.058 259 V CA -0.104 62.118 62.300 -0.131 0.000 0.897 259 V CB -0.022 31.701 31.823 -0.166 0.000 1.052 259 V HN 0.932 nan 8.190 nan 0.000 0.480 260 W N 3.329 124.379 121.300 -0.417 0.000 2.520 260 W HA 0.243 4.885 4.660 -0.029 0.000 0.272 260 W C 0.069 176.191 176.519 -0.661 0.000 0.984 260 W CA 0.250 57.206 57.345 -0.649 0.000 1.314 260 W CB -0.141 28.526 29.460 -1.321 0.000 0.945 260 W HN 0.620 nan 8.180 nan 0.000 0.596 261 D N 0.977 120.496 120.400 -1.468 0.000 2.440 261 D HA 0.139 4.762 4.640 -0.028 0.000 0.282 261 D C 0.905 176.714 176.300 -0.818 0.000 1.189 261 D CA -0.341 52.758 54.000 -1.503 0.000 1.105 261 D CB -0.609 39.093 40.800 -1.830 0.000 1.173 261 D HN -0.225 nan 8.370 nan 0.000 0.577 262 F N -0.467 119.223 119.950 -0.433 0.000 2.641 262 F HA 0.134 4.643 4.527 -0.029 0.000 0.298 262 F C 2.307 177.982 175.800 -0.208 0.000 1.146 262 F CA 0.348 58.215 58.000 -0.223 0.000 1.464 262 F CB -0.524 38.414 39.000 -0.103 0.000 1.101 262 F HN 0.037 nan 8.300 nan 0.000 0.585 263 R N -0.093 120.301 120.500 -0.177 0.000 2.189 263 R HA -0.018 4.305 4.340 -0.028 0.000 0.223 263 R C 0.347 176.519 176.300 -0.214 0.000 1.092 263 R CA 0.514 56.483 56.100 -0.218 0.000 0.989 263 R CB -0.205 29.883 30.300 -0.353 0.000 0.876 263 R HN 0.224 nan 8.270 nan 0.000 0.457 264 L N 1.460 122.532 121.223 -0.252 0.000 2.260 264 L HA 0.191 4.514 4.340 -0.028 0.000 0.289 264 L C -1.681 175.155 176.870 -0.057 0.000 1.057 264 L CA -1.995 52.650 54.840 -0.326 0.000 0.811 264 L CB 1.321 43.148 42.059 -0.387 0.000 1.184 264 L HN -0.192 nan 8.230 nan 0.000 0.429 265 P HA -0.192 nan 4.420 nan 0.000 0.216 265 P C 1.195 178.644 177.300 0.249 0.000 1.154 265 P CA 1.552 64.762 63.100 0.184 0.000 0.865 265 P CB 0.139 31.954 31.700 0.192 0.000 0.789 266 R N -1.087 119.658 120.500 0.409 0.000 2.280 266 R HA 0.035 4.358 4.340 -0.028 0.000 0.207 266 R C 0.141 176.525 176.300 0.140 0.000 1.043 266 R CA 0.194 56.387 56.100 0.154 0.000 1.006 266 R CB -0.443 29.780 30.300 -0.128 0.000 0.885 266 R HN 0.090 nan 8.270 nan 0.000 0.467 267 V N 2.773 122.776 119.914 0.148 0.000 2.381 267 V HA -0.003 4.100 4.120 -0.028 0.000 0.257 267 V C 0.844 177.070 176.094 0.221 0.000 1.057 267 V CA 0.490 62.827 62.300 0.062 0.000 1.013 267 V CB 1.002 32.740 31.823 -0.142 0.000 1.069 267 V HN 0.123 nan 8.190 nan 0.000 0.484 268 K N 2.548 123.086 120.400 0.230 0.000 2.323 268 K HA 0.169 4.472 4.320 -0.028 0.000 0.197 268 K C 0.705 177.570 176.600 0.440 0.000 1.043 268 K CA 0.433 56.924 56.287 0.341 0.000 0.997 268 K CB 0.494 33.180 32.500 0.311 0.000 0.807 268 K HN 0.764 nan 8.250 nan 0.000 0.497 269 S N -0.343 115.521 115.700 0.274 0.000 2.570 269 S HA 0.690 5.143 4.470 -0.028 0.000 0.270 269 S C -0.641 173.801 174.600 -0.264 0.000 1.149 269 S CA -1.007 57.245 58.200 0.087 0.000 0.837 269 S CB 1.787 64.897 63.200 -0.150 0.000 1.124 269 S HN 0.010 nan 8.310 nan 0.000 0.465 270 I N 1.706 122.092 120.570 -0.307 0.000 2.722 270 I HA 0.596 4.749 4.170 -0.028 0.000 0.295 270 I C -0.582 175.402 176.117 -0.223 0.000 1.161 270 I CA -0.627 60.319 61.300 -0.591 0.000 1.032 270 I CB 2.674 40.137 38.000 -0.896 0.000 1.244 270 I HN 0.943 nan 8.210 nan 0.000 0.421 271 S N 3.729 119.310 115.700 -0.199 0.000 2.568 271 S HA 0.995 5.448 4.470 -0.028 0.000 0.293 271 S C -0.771 173.917 174.600 0.147 0.000 1.089 271 S CA -0.680 57.611 58.200 0.152 0.000 0.945 271 S CB 2.694 66.061 63.200 0.278 0.000 1.077 271 S HN 0.966 nan 8.310 nan 0.000 0.485 272 A N 0.928 123.974 122.820 0.378 0.000 2.612 272 A HA 0.777 5.080 4.320 -0.028 0.000 0.293 272 A C -0.816 177.056 177.584 0.480 0.000 1.075 272 A CA -0.849 51.439 52.037 0.420 0.000 0.680 272 A CB 1.162 20.461 19.000 0.499 0.000 1.279 272 A HN 0.848 nan 8.150 nan 0.000 0.411 273 S N 0.543 116.505 115.700 0.437 0.000 2.410 273 S HA 0.443 4.896 4.470 -0.028 0.000 0.304 273 S C 1.382 176.190 174.600 0.347 0.000 1.095 273 S CA 0.099 58.418 58.200 0.198 0.000 1.089 273 S CB 1.268 64.547 63.200 0.132 0.000 0.968 273 S HN 1.290 nan 8.310 nan 0.000 0.480 274 G N 2.029 110.948 108.800 0.199 0.000 2.432 274 G HA2 -0.194 3.749 3.960 -0.028 0.000 0.219 274 G HA3 -0.194 3.749 3.960 -0.028 0.000 0.219 274 G C 1.010 175.948 174.900 0.062 0.000 1.135 274 G CA 0.431 45.638 45.100 0.178 0.000 0.767 274 G HN 0.938 nan 8.290 nan 0.000 0.550 275 H N -0.675 118.441 119.070 0.077 0.000 2.543 275 H HA 0.350 4.889 4.556 -0.029 0.000 0.269 275 H C 1.426 176.764 175.328 0.018 0.000 1.005 275 H CA 0.136 56.195 56.048 0.019 0.000 1.146 275 H CB 0.257 30.005 29.762 -0.024 0.000 1.353 275 H HN 0.252 nan 8.280 nan 0.000 0.595 276 K N 0.573 121.144 120.400 0.285 0.000 4.183 276 K HA 0.144 4.447 4.320 -0.028 0.000 0.171 276 K C 0.712 177.286 176.600 -0.043 0.000 1.146 276 K CA -0.356 56.000 56.287 0.116 0.000 1.795 276 K CB 0.011 32.670 32.500 0.265 0.000 2.483 276 K HN 0.038 nan 8.250 nan 0.000 0.523 277 F N 1.312 121.474 119.950 0.354 0.000 2.802 277 F HA 0.080 4.591 4.527 -0.027 0.000 0.300 277 F C 1.815 177.838 175.800 0.372 0.000 1.168 277 F CA 0.329 58.539 58.000 0.349 0.000 1.433 277 F CB -0.241 38.991 39.000 0.387 0.000 1.115 277 F HN 0.435 nan 8.300 nan 0.000 0.582 278 G N -0.467 108.495 108.800 0.270 0.000 2.848 278 G HA2 0.026 3.969 3.960 -0.028 0.000 0.208 278 G HA3 0.026 3.969 3.960 -0.028 0.000 0.208 278 G C 1.140 176.096 174.900 0.094 0.000 1.152 278 G CA 0.156 45.094 45.100 -0.269 0.000 0.789 278 G HN 0.458 nan 8.290 nan 0.000 0.531 279 L N -2.144 119.150 121.223 0.119 0.000 4.696 279 L HA -0.205 4.117 4.340 -0.028 0.000 0.425 279 L C 1.157 178.056 176.870 0.047 0.000 1.115 279 L CA 0.013 54.893 54.840 0.067 0.000 0.996 279 L CB -2.276 39.767 42.059 -0.028 0.000 2.077 279 L HN 0.392 nan 8.230 nan 0.000 0.792 280 A N 0.283 123.131 122.820 0.047 0.000 2.279 280 A HA 0.801 5.104 4.320 -0.028 0.000 0.303 280 A C -1.908 175.696 177.584 0.034 0.000 1.108 280 A CA -1.130 50.925 52.037 0.029 0.000 0.830 280 A CB 0.469 19.485 19.000 0.026 0.000 1.106 280 A HN 0.064 nan 8.150 nan 0.000 0.493 281 P HA 0.178 nan 4.420 nan 0.000 0.274 281 P C -0.380 176.923 177.300 0.006 0.000 1.237 281 P CA -0.229 62.842 63.100 -0.049 0.000 0.793 281 P CB 0.424 32.049 31.700 -0.126 0.000 0.977 282 L N 1.022 122.218 121.223 -0.044 0.000 2.653 282 L HA 0.074 4.397 4.340 -0.028 0.000 0.288 282 L C 1.571 178.448 176.870 0.012 0.000 1.243 282 L CA 1.529 56.314 54.840 -0.091 0.000 0.906 282 L CB -1.118 40.833 42.059 -0.180 0.000 1.154 282 L HN 0.910 nan 8.230 nan 0.000 0.498 283 G N 2.212 111.150 108.800 0.230 0.000 2.186 283 G HA2 -0.168 3.775 3.960 -0.028 0.000 0.130 283 G HA3 -0.168 3.775 3.960 -0.028 0.000 0.130 283 G C -0.504 174.360 174.900 -0.060 0.000 1.031 283 G CA -0.326 44.813 45.100 0.066 0.000 0.697 283 G HN 0.748 nan 8.290 nan 0.000 0.494 284 C N 0.709 119.966 119.300 -0.072 0.000 2.505 284 C HA 0.881 5.324 4.460 -0.028 0.000 0.342 284 C C 0.617 175.233 174.990 -0.624 0.000 1.121 284 C CA 0.630 59.412 59.018 -0.394 0.000 1.306 284 C CB 0.520 28.111 27.740 -0.248 0.000 1.897 284 C HN 1.406 nan 8.230 nan 0.000 0.446 285 G N 3.394 111.780 108.800 -0.689 0.000 2.658 285 G HA2 0.822 4.765 3.960 -0.028 0.000 0.292 285 G HA3 0.822 4.765 3.960 -0.028 0.000 0.292 285 G C -2.053 172.449 174.900 -0.663 0.000 1.320 285 G CA -0.567 44.231 45.100 -0.503 0.000 0.933 285 G HN 0.738 nan 8.290 nan 0.000 0.476 286 W N -0.647 120.744 121.300 0.152 0.000 3.138 286 W HA 0.581 5.223 4.660 -0.030 0.000 0.331 286 W C -0.942 175.716 176.519 0.232 0.000 1.166 286 W CA -0.892 56.581 57.345 0.215 0.000 1.212 286 W CB 2.639 32.289 29.460 0.316 0.000 1.399 286 W HN 0.419 nan 8.180 nan 0.000 0.514 287 V N 5.790 125.962 119.914 0.430 0.000 2.668 287 V HA 0.619 4.722 4.120 -0.028 0.000 0.304 287 V C -1.410 174.770 176.094 0.144 0.000 1.071 287 V CA -0.756 61.657 62.300 0.187 0.000 0.894 287 V CB 1.125 32.889 31.823 -0.099 0.000 1.008 287 V HN 0.419 nan 8.190 nan 0.000 0.425 288 I N 6.188 126.870 120.570 0.187 0.000 2.569 288 I HA 0.524 4.677 4.170 -0.028 0.000 0.296 288 I C -0.493 175.730 176.117 0.177 0.000 1.028 288 I CA -0.594 60.886 61.300 0.300 0.000 1.082 288 I CB 2.041 40.362 38.000 0.535 0.000 1.264 288 I HN 0.598 nan 8.210 nan 0.000 0.429 289 W N 4.758 126.238 121.300 0.299 0.000 2.570 289 W HA 0.334 4.977 4.660 -0.029 0.000 0.337 289 W C 1.375 177.816 176.519 -0.129 0.000 1.067 289 W CA -0.588 56.882 57.345 0.208 0.000 1.229 289 W CB 1.835 31.395 29.460 0.167 0.000 1.355 289 W HN 0.628 nan 8.180 nan 0.000 0.555 290 R N 0.331 120.808 120.500 -0.037 0.000 2.148 290 R HA -0.102 4.221 4.340 -0.028 0.000 0.227 290 R C -0.486 175.701 176.300 -0.188 0.000 1.103 290 R CA 1.564 57.372 56.100 -0.487 0.000 0.983 290 R CB -0.122 30.037 30.300 -0.234 0.000 0.874 290 R HN 0.466 nan 8.270 nan 0.000 0.451 291 D N -1.742 118.666 120.400 0.012 0.000 2.725 291 D HA -0.089 4.534 4.640 -0.028 0.000 0.292 291 D C 0.125 176.454 176.300 0.047 0.000 1.288 291 D CA -0.454 53.555 54.000 0.015 0.000 0.784 291 D CB 0.463 41.261 40.800 -0.003 0.000 1.308 291 D HN 0.112 nan 8.370 nan 0.000 0.429 292 E N 0.009 120.216 120.200 0.011 0.000 2.118 292 E HA -0.330 4.003 4.350 -0.028 0.000 0.195 292 E C 1.333 177.914 176.600 -0.033 0.000 0.992 292 E CA 1.435 57.822 56.400 -0.022 0.000 0.804 292 E CB -0.161 29.524 29.700 -0.025 0.000 0.741 292 E HN 0.622 nan 8.360 nan 0.000 0.458 293 E N 0.910 121.110 120.200 -0.000 0.000 2.209 293 E HA -0.172 4.160 4.350 -0.028 0.000 0.196 293 E C 1.922 178.542 176.600 0.033 0.000 0.993 293 E CA 1.010 57.417 56.400 0.012 0.000 0.819 293 E CB -0.122 29.595 29.700 0.029 0.000 0.745 293 E HN 0.421 nan 8.360 nan 0.000 0.477 294 A N 0.402 123.267 122.820 0.074 0.000 2.167 294 A HA 0.025 4.327 4.320 -0.028 0.000 0.214 294 A C 0.896 178.499 177.584 0.033 0.000 1.151 294 A CA 0.190 52.325 52.037 0.164 0.000 0.735 294 A CB 0.087 19.293 19.000 0.343 0.000 0.802 294 A HN 0.245 nan 8.150 nan 0.000 0.467 295 L N 0.824 121.916 121.223 -0.217 0.000 2.324 295 L HA 0.511 4.833 4.340 -0.028 0.000 0.274 295 L C -2.881 173.769 176.870 -0.367 0.000 1.012 295 L CA -2.508 52.000 54.840 -0.554 0.000 0.859 295 L CB 1.196 42.682 42.059 -0.954 0.000 1.224 295 L HN -0.158 nan 8.230 nan 0.000 0.429 296 P HA 0.037 nan 4.420 nan 0.000 0.260 296 P C 0.140 177.251 177.300 -0.315 0.000 1.185 296 P CA 0.170 63.148 63.100 -0.202 0.000 0.763 296 P CB 0.744 32.385 31.700 -0.098 0.000 0.776 297 Q N 3.395 123.065 119.800 -0.217 0.000 2.181 297 Q HA -0.235 4.088 4.340 -0.028 0.000 0.205 297 Q C 1.178 177.022 176.000 -0.260 0.000 0.980 297 Q CA 1.873 57.540 55.803 -0.226 0.000 0.862 297 Q CB -0.432 28.219 28.738 -0.146 0.000 0.905 297 Q HN 0.368 nan 8.270 nan 0.000 0.429 298 E N -0.741 119.330 120.200 -0.214 0.000 2.331 298 E HA -0.135 4.198 4.350 -0.028 0.000 0.199 298 E C 1.013 177.411 176.600 -0.336 0.000 1.008 298 E CA 0.635 56.915 56.400 -0.201 0.000 0.843 298 E CB -0.076 29.610 29.700 -0.023 0.000 0.761 298 E HN 0.250 nan 8.360 nan 0.000 0.507 299 L N -0.445 120.471 121.223 -0.512 0.000 2.529 299 L HA 0.097 4.420 4.340 -0.028 0.000 0.223 299 L C 0.092 176.681 176.870 -0.468 0.000 1.113 299 L CA 0.340 54.787 54.840 -0.656 0.000 0.861 299 L CB 0.273 41.609 42.059 -1.205 0.000 1.012 299 L HN -0.124 nan 8.230 nan 0.000 0.461 300 V N -0.204 119.482 119.914 -0.380 0.000 2.439 300 V HA 0.247 4.350 4.120 -0.028 0.000 0.282 300 V C -0.499 175.559 176.094 -0.061 0.000 1.039 300 V CA -0.536 61.676 62.300 -0.148 0.000 0.913 300 V CB 1.272 32.977 31.823 -0.197 0.000 0.983 300 V HN -0.095 nan 8.190 nan 0.000 0.460 301 F N 3.677 123.630 119.950 0.005 0.000 2.375 301 F HA 0.457 4.967 4.527 -0.028 0.000 0.361 301 F C 0.681 176.506 175.800 0.041 0.000 1.117 301 F CA -0.802 57.220 58.000 0.037 0.000 1.037 301 F CB 0.957 40.011 39.000 0.091 0.000 1.192 301 F HN 0.434 nan 8.300 nan 0.000 0.452 302 N N 2.631 121.396 118.700 0.107 0.000 2.530 302 N HA 0.439 5.162 4.740 -0.028 0.000 0.273 302 N C -0.637 174.941 175.510 0.113 0.000 1.173 302 N CA -0.058 53.041 53.050 0.083 0.000 0.967 302 N CB 1.878 40.383 38.487 0.029 0.000 1.109 302 N HN 0.377 nan 8.380 nan 0.000 0.453 303 V N -1.587 118.383 119.914 0.093 0.000 2.876 303 V HA 0.459 4.562 4.120 -0.028 0.000 0.312 303 V C -0.427 175.723 176.094 0.093 0.000 1.085 303 V CA -1.195 61.162 62.300 0.095 0.000 0.945 303 V CB 2.043 33.916 31.823 0.082 0.000 1.017 303 V HN 0.334 nan 8.190 nan 0.000 0.428 304 D N 2.346 122.803 120.400 0.095 0.000 2.455 304 D HA 0.320 4.943 4.640 -0.028 0.000 0.241 304 D C -0.957 175.449 176.300 0.175 0.000 1.138 304 D CA 1.057 55.118 54.000 0.101 0.000 0.877 304 D CB 0.591 41.432 40.800 0.069 0.000 1.187 304 D HN 0.806 nan 8.370 nan 0.000 0.451 305 Y N 2.292 122.585 120.300 -0.011 0.000 2.287 305 Y HA 0.184 4.716 4.550 -0.029 0.000 0.321 305 Y C -0.376 175.512 175.900 -0.020 0.000 1.173 305 Y CA -0.928 57.159 58.100 -0.022 0.000 1.124 305 Y CB 0.355 38.797 38.460 -0.029 0.000 1.201 305 Y HN 0.413 nan 8.280 nan 0.000 0.421 306 L N 6.403 127.372 121.223 -0.423 0.000 3.795 306 L HA -0.306 4.016 4.340 -0.028 0.000 0.489 306 L C 1.186 177.936 176.870 -0.199 0.000 1.259 306 L CA 1.277 55.877 54.840 -0.400 0.000 0.765 306 L CB -1.527 40.132 42.059 -0.668 0.000 1.519 306 L HN 1.206 nan 8.230 nan 0.000 0.842 307 G N -1.767 106.968 108.800 -0.108 0.000 2.184 307 G HA2 -0.187 3.756 3.960 -0.028 0.000 0.264 307 G HA3 -0.187 3.756 3.960 -0.028 0.000 0.264 307 G C 0.549 175.430 174.900 -0.032 0.000 0.975 307 G CA 0.205 45.269 45.100 -0.060 0.000 0.642 307 G HN 1.215 nan 8.290 nan 0.000 0.536 308 G N -1.585 107.202 108.800 -0.021 0.000 3.247 308 G HA2 0.700 4.643 3.960 -0.028 0.000 0.226 308 G HA3 0.700 4.643 3.960 -0.028 0.000 0.226 308 G C -0.790 174.150 174.900 0.067 0.000 1.220 308 G CA -0.162 44.950 45.100 0.021 0.000 0.875 308 G HN 0.504 nan 8.290 nan 0.000 0.606 309 Q N -1.003 118.849 119.800 0.086 0.000 2.389 309 Q HA 0.564 4.887 4.340 -0.028 0.000 0.277 309 Q C -1.843 174.219 176.000 0.104 0.000 1.082 309 Q CA -0.688 55.173 55.803 0.097 0.000 0.810 309 Q CB 3.155 31.927 28.738 0.057 0.000 1.374 309 Q HN 0.422 nan 8.270 nan 0.000 0.422 310 I N 0.125 120.744 120.570 0.082 0.000 2.498 310 I HA 0.531 4.684 4.170 -0.028 0.000 0.290 310 I C -0.394 175.732 176.117 0.016 0.000 1.032 310 I CA -0.142 61.172 61.300 0.024 0.000 1.073 310 I CB 1.854 39.791 38.000 -0.105 0.000 1.251 310 I HN 0.639 nan 8.210 nan 0.000 0.426 311 G N 4.538 113.352 108.800 0.023 0.000 2.432 311 G HA2 0.509 4.452 3.960 -0.028 0.000 0.257 311 G HA3 0.509 4.452 3.960 -0.028 0.000 0.257 311 G C -0.448 174.499 174.900 0.078 0.000 1.238 311 G CA 0.107 45.231 45.100 0.040 0.000 0.838 311 G HN 0.786 nan 8.290 nan 0.000 0.547 312 T N -1.049 113.590 114.554 0.141 0.000 2.876 312 T HA 0.646 4.979 4.350 -0.028 0.000 0.289 312 T C -1.361 173.549 174.700 0.351 0.000 1.014 312 T CA -0.850 61.377 62.100 0.211 0.000 0.986 312 T CB 1.884 70.854 68.868 0.170 0.000 1.021 312 T HN 0.490 nan 8.240 nan 0.000 0.458 313 F N 2.537 122.587 119.950 0.167 0.000 2.902 313 F HA 0.761 5.271 4.527 -0.028 0.000 0.368 313 F C -0.962 174.950 175.800 0.187 0.000 1.202 313 F CA -1.293 56.796 58.000 0.148 0.000 1.109 313 F CB 0.744 39.782 39.000 0.063 0.000 1.418 313 F HN 1.165 nan 8.300 nan 0.000 0.527 314 A N 5.648 128.555 122.820 0.145 0.000 2.594 314 A HA 0.681 4.984 4.320 -0.028 0.000 0.295 314 A C -0.288 177.300 177.584 0.006 0.000 1.071 314 A CA -0.571 51.468 52.037 0.003 0.000 0.685 314 A CB 1.075 20.158 19.000 0.137 0.000 1.285 314 A HN 0.587 nan 8.150 nan 0.000 0.405 315 I N 0.326 120.876 120.570 -0.034 0.000 2.731 315 I HA 0.008 4.161 4.170 -0.028 0.000 0.260 315 I C 0.685 176.832 176.117 0.050 0.000 1.138 315 I CA 0.287 61.604 61.300 0.028 0.000 1.461 315 I CB -0.016 38.008 38.000 0.040 0.000 1.128 315 I HN 0.565 nan 8.210 nan 0.000 0.438 316 N N 0.186 118.901 118.700 0.024 0.000 2.445 316 N HA 0.160 4.883 4.740 -0.028 0.000 0.264 316 N C -0.008 175.602 175.510 0.167 0.000 1.227 316 N CA -0.051 53.031 53.050 0.054 0.000 0.963 316 N CB 1.728 40.193 38.487 -0.036 0.000 1.188 316 N HN -0.055 nan 8.380 nan 0.000 0.491 317 F N 0.246 120.210 119.950 0.024 0.000 2.138 317 F HA 0.278 4.788 4.527 -0.028 0.000 0.212 317 F C 0.697 176.563 175.800 0.109 0.000 1.162 317 F CA -0.126 57.916 58.000 0.070 0.000 1.251 317 F CB -0.427 38.593 39.000 0.033 0.000 1.676 317 F HN 0.199 nan 8.300 nan 0.000 0.409 318 S N 2.315 118.124 115.700 0.181 0.000 2.549 318 S HA 0.489 4.942 4.470 -0.028 0.000 0.283 318 S C -0.640 173.988 174.600 0.047 0.000 1.320 318 S CA -0.325 57.919 58.200 0.072 0.000 1.058 318 S CB 0.025 63.316 63.200 0.152 0.000 0.882 318 S HN 0.487 nan 8.310 nan 0.000 0.498 319 R N 1.162 121.676 120.500 0.024 0.000 2.765 319 R HA 0.403 4.726 4.340 -0.028 0.000 0.277 319 R C -3.771 172.520 176.300 -0.015 0.000 1.028 319 R CA -1.971 54.116 56.100 -0.021 0.000 0.860 319 R CB -0.031 30.212 30.300 -0.095 0.000 1.270 319 R HN 0.233 nan 8.270 nan 0.000 0.484 320 P HA 0.077 nan 4.420 nan 0.000 0.268 320 P C -0.185 177.101 177.300 -0.024 0.000 1.204 320 P CA 0.147 63.212 63.100 -0.058 0.000 0.768 320 P CB 1.057 32.714 31.700 -0.072 0.000 0.842 321 A N 3.340 126.159 122.820 -0.001 0.000 2.275 321 A HA 0.192 4.495 4.320 -0.028 0.000 0.212 321 A C 2.153 179.762 177.584 0.041 0.000 1.201 321 A CA 1.001 53.096 52.037 0.096 0.000 0.843 321 A CB -1.055 17.977 19.000 0.052 0.000 0.873 321 A HN 0.598 nan 8.150 nan 0.000 0.492 322 G N 0.182 108.971 108.800 -0.018 0.000 2.476 322 G HA2 -0.288 3.655 3.960 -0.028 0.000 0.218 322 G HA3 -0.288 3.655 3.960 -0.028 0.000 0.218 322 G C 1.452 176.338 174.900 -0.022 0.000 1.164 322 G CA 1.307 46.390 45.100 -0.027 0.000 0.768 322 G HN 0.534 nan 8.290 nan 0.000 0.560 323 Q N -0.348 119.424 119.800 -0.046 0.000 2.096 323 Q HA -0.020 4.303 4.340 -0.028 0.000 0.204 323 Q C 2.666 178.662 176.000 -0.007 0.000 0.982 323 Q CA 1.300 57.072 55.803 -0.052 0.000 0.850 323 Q CB -0.712 27.966 28.738 -0.100 0.000 0.901 323 Q HN 0.339 nan 8.270 nan 0.000 0.422 324 V N 0.076 120.003 119.914 0.022 0.000 2.427 324 V HA -0.191 3.912 4.120 -0.028 0.000 0.248 324 V C 1.758 177.952 176.094 0.167 0.000 1.051 324 V CA 1.334 63.717 62.300 0.137 0.000 1.048 324 V CB -0.205 31.759 31.823 0.235 0.000 0.666 324 V HN 0.394 nan 8.190 nan 0.000 0.456 325 I N 0.454 121.102 120.570 0.130 0.000 2.226 325 I HA -0.182 3.970 4.170 -0.028 0.000 0.245 325 I C 2.699 178.914 176.117 0.163 0.000 1.100 325 I CA 1.490 62.880 61.300 0.150 0.000 1.374 325 I CB -0.642 37.415 38.000 0.095 0.000 1.057 325 I HN 0.384 nan 8.210 nan 0.000 0.413 326 A N 0.190 123.062 122.820 0.086 0.000 1.898 326 A HA -0.282 4.021 4.320 -0.028 0.000 0.216 326 A C 2.241 179.883 177.584 0.097 0.000 1.181 326 A CA 1.892 53.977 52.037 0.079 0.000 0.620 326 A CB -0.628 18.370 19.000 -0.004 0.000 0.819 326 A HN 0.422 nan 8.150 nan 0.000 0.442 327 Q N -1.415 118.398 119.800 0.022 0.000 2.096 327 Q HA -0.230 4.093 4.340 -0.028 0.000 0.204 327 Q C 1.854 177.618 176.000 -0.393 0.000 0.982 327 Q CA 2.305 58.005 55.803 -0.172 0.000 0.850 327 Q CB -0.618 28.082 28.738 -0.062 0.000 0.901 327 Q HN 0.694 nan 8.270 nan 0.000 0.422 328 Y N -0.269 119.892 120.300 -0.232 0.000 2.224 328 Y HA -0.272 4.261 4.550 -0.030 0.000 0.289 328 Y C 2.022 177.938 175.900 0.027 0.000 1.146 328 Y CA 1.831 59.861 58.100 -0.117 0.000 1.182 328 Y CB -0.742 37.750 38.460 0.054 0.000 0.983 328 Y HN 0.390 nan 8.280 nan 0.000 0.524 329 Y N 1.110 121.378 120.300 -0.053 0.000 2.128 329 Y HA -0.225 4.312 4.550 -0.021 0.000 0.284 329 Y C 2.199 178.064 175.900 -0.057 0.000 1.154 329 Y CA 2.252 60.305 58.100 -0.078 0.000 1.149 329 Y CB -0.474 37.977 38.460 -0.014 0.000 0.976 329 Y HN 0.093 nan 8.280 nan 0.000 0.505 330 E N -0.005 120.083 120.200 -0.187 0.000 2.077 330 E HA -0.178 4.155 4.350 -0.028 0.000 0.193 330 E C 2.136 178.806 176.600 0.117 0.000 0.989 330 E CA 1.204 57.510 56.400 -0.157 0.000 0.800 330 E CB -0.678 29.048 29.700 0.043 0.000 0.746 330 E HN 0.463 nan 8.360 nan 0.000 0.452 331 F N 0.941 120.891 119.950 0.000 0.000 2.095 331 F HA -0.138 4.373 4.527 -0.027 0.000 0.298 331 F C 2.477 178.194 175.800 -0.138 0.000 1.104 331 F CA 0.753 58.743 58.000 -0.017 0.000 1.232 331 F CB -1.156 37.803 39.000 -0.069 0.000 0.987 331 F HN -0.011 nan 8.300 nan 0.000 0.475 332 L N -0.850 120.306 121.223 -0.111 0.000 2.072 332 L HA -0.131 4.192 4.340 -0.028 0.000 0.205 332 L C 2.724 179.492 176.870 -0.170 0.000 1.079 332 L CA 1.006 55.730 54.840 -0.193 0.000 0.752 332 L CB -0.567 41.292 42.059 -0.333 0.000 0.906 332 L HN 0.034 nan 8.230 nan 0.000 0.436 333 R N 0.845 121.160 120.500 -0.309 0.000 2.090 333 R HA -0.088 4.235 4.340 -0.028 0.000 0.228 333 R C 2.020 178.219 176.300 -0.168 0.000 1.110 333 R CA 1.428 57.333 56.100 -0.325 0.000 0.973 333 R CB -0.075 29.774 30.300 -0.751 0.000 0.869 333 R HN 0.361 nan 8.270 nan 0.000 0.440 334 L N -0.848 120.312 121.223 -0.106 0.000 2.269 334 L HA 0.219 4.542 4.340 -0.028 0.000 0.200 334 L C 1.289 178.198 176.870 0.065 0.000 1.069 334 L CA 0.539 55.363 54.840 -0.027 0.000 0.804 334 L CB -0.540 41.465 42.059 -0.089 0.000 0.987 334 L HN 0.417 nan 8.230 nan 0.000 0.468 335 G N 0.332 109.214 108.800 0.137 0.000 2.804 335 G HA2 -0.320 3.623 3.960 -0.028 0.000 0.230 335 G HA3 -0.320 3.623 3.960 -0.028 0.000 0.230 335 G C 0.426 175.398 174.900 0.121 0.000 1.386 335 G CA 0.290 45.445 45.100 0.091 0.000 0.875 335 G HN 0.218 nan 8.290 nan 0.000 0.557 336 R N 0.030 120.595 120.500 0.108 0.000 2.091 336 R HA -0.093 4.230 4.340 -0.028 0.000 0.238 336 R C 2.602 178.977 176.300 0.125 0.000 1.136 336 R CA 1.913 58.128 56.100 0.192 0.000 0.959 336 R CB -0.315 30.121 30.300 0.226 0.000 0.856 336 R HN 0.758 nan 8.270 nan 0.000 0.437 337 E N -0.015 120.238 120.200 0.089 0.000 2.038 337 E HA -0.188 4.145 4.350 -0.028 0.000 0.195 337 E C 2.028 178.649 176.600 0.034 0.000 1.000 337 E CA 1.611 58.049 56.400 0.063 0.000 0.803 337 E CB -0.256 29.470 29.700 0.044 0.000 0.750 337 E HN 0.422 nan 8.360 nan 0.000 0.448 338 G N -0.553 108.258 108.800 0.018 0.000 2.421 338 G HA2 -0.269 3.674 3.960 -0.028 0.000 0.216 338 G HA3 -0.269 3.674 3.960 -0.028 0.000 0.216 338 G C 1.223 176.060 174.900 -0.106 0.000 1.171 338 G CA 0.984 46.062 45.100 -0.037 0.000 0.775 338 G HN 0.308 nan 8.290 nan 0.000 0.543 339 Y N 1.386 121.515 120.300 -0.286 0.000 2.224 339 Y HA -0.106 4.428 4.550 -0.027 0.000 0.289 339 Y C 3.358 179.066 175.900 -0.319 0.000 1.146 339 Y CA 1.771 59.572 58.100 -0.498 0.000 1.182 339 Y CB -0.510 37.110 38.460 -1.399 0.000 0.983 339 Y HN 0.148 nan 8.280 nan 0.000 0.524 340 T N -0.233 114.298 114.554 -0.038 0.000 2.746 340 T HA -0.183 4.150 4.350 -0.028 0.000 0.267 340 T C 1.822 176.581 174.700 0.098 0.000 1.039 340 T CA 1.594 63.771 62.100 0.128 0.000 1.142 340 T CB -0.163 68.807 68.868 0.171 0.000 0.866 340 T HN 0.281 nan 8.240 nan 0.000 0.444 341 K N 0.470 120.895 120.400 0.043 0.000 2.057 341 K HA -0.025 4.278 4.320 -0.028 0.000 0.206 341 K C 2.346 178.963 176.600 0.028 0.000 1.050 341 K CA 0.906 57.212 56.287 0.032 0.000 0.935 341 K CB -0.361 32.143 32.500 0.006 0.000 0.715 341 K HN 0.146 nan 8.250 nan 0.000 0.439 342 V N 1.771 121.681 119.914 -0.007 0.000 2.307 342 V HA -0.236 3.867 4.120 -0.028 0.000 0.245 342 V C 2.328 178.468 176.094 0.076 0.000 1.045 342 V CA 1.600 63.898 62.300 -0.004 0.000 1.024 342 V CB -0.423 31.346 31.823 -0.088 0.000 0.651 342 V HN 0.326 nan 8.190 nan 0.000 0.449 343 Q N -0.055 119.827 119.800 0.135 0.000 2.119 343 Q HA -0.129 4.193 4.340 -0.028 0.000 0.201 343 Q C 2.105 178.284 176.000 0.298 0.000 0.972 343 Q CA 1.081 57.025 55.803 0.234 0.000 0.847 343 Q CB -0.747 28.210 28.738 0.365 0.000 0.903 343 Q HN 0.603 nan 8.270 nan 0.000 0.433 344 N N 1.066 119.915 118.700 0.249 0.000 2.166 344 N HA -0.106 4.617 4.740 -0.028 0.000 0.186 344 N C 1.662 177.276 175.510 0.174 0.000 1.019 344 N CA 1.352 54.539 53.050 0.229 0.000 0.856 344 N CB -0.197 38.368 38.487 0.130 0.000 0.993 344 N HN 0.283 nan 8.380 nan 0.000 0.426 345 A N 0.402 123.288 122.820 0.109 0.000 1.902 345 A HA -0.085 4.218 4.320 -0.028 0.000 0.217 345 A C 2.525 180.150 177.584 0.067 0.000 1.181 345 A CA 1.715 53.788 52.037 0.061 0.000 0.623 345 A CB -0.696 18.320 19.000 0.025 0.000 0.818 345 A HN 0.256 nan 8.150 nan 0.000 0.443 346 S N -1.412 114.331 115.700 0.071 0.000 2.368 346 S HA -0.133 4.320 4.470 -0.028 0.000 0.225 346 S C 1.827 176.415 174.600 -0.020 0.000 1.030 346 S CA 1.493 59.709 58.200 0.025 0.000 0.999 346 S CB -0.544 62.650 63.200 -0.010 0.000 0.844 346 S HN 0.647 nan 8.310 nan 0.000 0.459 347 Y N 1.839 122.166 120.300 0.045 0.000 2.224 347 Y HA -0.134 4.399 4.550 -0.028 0.000 0.289 347 Y C 2.710 178.623 175.900 0.022 0.000 1.146 347 Y CA 1.308 59.419 58.100 0.018 0.000 1.182 347 Y CB -0.516 37.949 38.460 0.008 0.000 0.983 347 Y HN 0.317 nan 8.280 nan 0.000 0.524 348 Q N -0.109 119.793 119.800 0.171 0.000 2.084 348 Q HA -0.158 4.165 4.340 -0.028 0.000 0.202 348 Q C 2.108 178.158 176.000 0.084 0.000 0.978 348 Q CA 2.002 57.863 55.803 0.096 0.000 0.844 348 Q CB -0.190 28.576 28.738 0.046 0.000 0.898 348 Q HN 0.337 nan 8.270 nan 0.000 0.426 349 V N 0.920 120.873 119.914 0.066 0.000 2.358 349 V HA -0.231 3.872 4.120 -0.028 0.000 0.246 349 V C 2.383 178.543 176.094 0.111 0.000 1.047 349 V CA 1.703 64.042 62.300 0.065 0.000 1.035 349 V CB -0.997 30.831 31.823 0.009 0.000 0.658 349 V HN 0.534 nan 8.190 nan 0.000 0.452 350 A N 0.061 122.936 122.820 0.091 0.000 1.902 350 A HA -0.126 4.176 4.320 -0.028 0.000 0.217 350 A C 2.415 180.027 177.584 0.047 0.000 1.181 350 A CA 2.136 54.215 52.037 0.069 0.000 0.623 350 A CB -0.796 18.222 19.000 0.029 0.000 0.818 350 A HN 0.564 nan 8.150 nan 0.000 0.443 351 A N -1.521 121.340 122.820 0.069 0.000 1.933 351 A HA -0.078 4.225 4.320 -0.028 0.000 0.218 351 A C 2.139 179.727 177.584 0.008 0.000 1.175 351 A CA 1.685 53.737 52.037 0.026 0.000 0.628 351 A CB -0.794 18.237 19.000 0.052 0.000 0.814 351 A HN 0.744 nan 8.150 nan 0.000 0.444 352 Y N 0.648 120.909 120.300 -0.066 0.000 2.114 352 Y HA -0.175 4.358 4.550 -0.028 0.000 0.284 352 Y C 1.949 177.781 175.900 -0.114 0.000 1.143 352 Y CA 1.843 59.890 58.100 -0.088 0.000 1.135 352 Y CB -0.512 37.898 38.460 -0.084 0.000 0.980 352 Y HN 0.206 nan 8.280 nan 0.000 0.499 353 L N -0.173 120.912 121.223 -0.229 0.000 2.042 353 L HA -0.247 4.076 4.340 -0.028 0.000 0.210 353 L C 2.804 179.482 176.870 -0.319 0.000 1.076 353 L CA 1.245 55.885 54.840 -0.333 0.000 0.749 353 L CB -1.107 40.880 42.059 -0.120 0.000 0.893 353 L HN 0.366 nan 8.230 nan 0.000 0.432 354 A N 0.037 122.718 122.820 -0.233 0.000 1.883 354 A HA -0.315 3.988 4.320 -0.028 0.000 0.217 354 A C 1.974 179.237 177.584 -0.534 0.000 1.186 354 A CA 2.306 54.134 52.037 -0.348 0.000 0.624 354 A CB -0.736 18.058 19.000 -0.343 0.000 0.822 354 A HN 0.451 nan 8.150 nan 0.000 0.444 355 D N -0.916 119.241 120.400 -0.404 0.000 2.117 355 D HA -0.139 4.484 4.640 -0.028 0.000 0.197 355 D C 1.964 178.065 176.300 -0.331 0.000 0.987 355 D CA 1.452 55.244 54.000 -0.347 0.000 0.829 355 D CB -0.008 40.656 40.800 -0.226 0.000 0.961 355 D HN 0.397 nan 8.370 nan 0.000 0.460 356 E N 0.014 119.958 120.200 -0.427 0.000 2.072 356 E HA -0.076 4.257 4.350 -0.028 0.000 0.190 356 E C 2.447 178.861 176.600 -0.310 0.000 0.982 356 E CA 0.453 56.613 56.400 -0.399 0.000 0.803 356 E CB -0.198 29.136 29.700 -0.610 0.000 0.755 356 E HN 0.491 nan 8.360 nan 0.000 0.453 357 I N 1.232 121.590 120.570 -0.353 0.000 2.493 357 I HA -0.206 3.947 4.170 -0.028 0.000 0.254 357 I C 2.394 178.501 176.117 -0.015 0.000 1.160 357 I CA 0.758 61.849 61.300 -0.347 0.000 1.445 357 I CB -0.306 37.346 38.000 -0.581 0.000 1.086 357 I HN -0.028 nan 8.210 nan 0.000 0.433 358 A N 1.180 124.011 122.820 0.019 0.000 1.972 358 A HA -0.199 4.104 4.320 -0.028 0.000 0.219 358 A C 2.213 179.799 177.584 0.003 0.000 1.169 358 A CA 1.448 53.564 52.037 0.131 0.000 0.635 358 A CB -0.375 18.554 19.000 -0.118 0.000 0.810 358 A HN 0.369 nan 8.150 nan 0.000 0.446 359 K N -0.383 119.979 120.400 -0.063 0.000 2.439 359 K HA 0.149 4.452 4.320 -0.028 0.000 0.197 359 K C 1.100 177.671 176.600 -0.049 0.000 1.041 359 K CA 0.578 56.827 56.287 -0.064 0.000 0.970 359 K CB -0.137 32.319 32.500 -0.074 0.000 0.773 359 K HN 0.473 nan 8.250 nan 0.000 0.479 360 L N -0.446 120.761 121.223 -0.027 0.000 2.554 360 L HA 0.184 4.507 4.340 -0.028 0.000 0.225 360 L C 0.954 177.800 176.870 -0.041 0.000 1.104 360 L CA -0.278 54.583 54.840 0.034 0.000 0.866 360 L CB 0.499 42.651 42.059 0.155 0.000 1.047 360 L HN 0.141 nan 8.230 nan 0.000 0.468 361 G N -0.510 108.067 108.800 -0.371 0.000 2.559 361 G HA2 0.315 4.258 3.960 -0.028 0.000 0.291 361 G HA3 0.315 4.258 3.960 -0.028 0.000 0.291 361 G C -2.892 171.452 174.900 -0.928 0.000 1.424 361 G CA -0.439 44.194 45.100 -0.778 0.000 0.786 361 G HN -0.320 nan 8.290 nan 0.000 0.485 362 P HA 0.272 nan 4.420 nan 0.000 0.225 362 P C -1.245 175.942 177.300 -0.189 0.000 1.813 362 P CA -0.046 62.865 63.100 -0.315 0.000 1.013 362 P CB -0.484 31.113 31.700 -0.173 0.000 1.961 363 Y N -0.350 119.961 120.300 0.018 0.000 2.496 363 Y HA 0.516 5.049 4.550 -0.028 0.000 0.331 363 Y C 0.947 176.828 175.900 -0.032 0.000 1.140 363 Y CA -1.830 56.240 58.100 -0.049 0.000 1.166 363 Y CB 1.334 39.632 38.460 -0.270 0.000 1.249 363 Y HN 0.170 nan 8.280 nan 0.000 0.479 364 E N 1.852 122.116 120.200 0.106 0.000 2.182 364 E HA 0.397 4.730 4.350 -0.028 0.000 0.258 364 E C -1.786 174.844 176.600 0.050 0.000 0.879 364 E CA -0.541 55.931 56.400 0.121 0.000 0.754 364 E CB 0.627 30.380 29.700 0.088 0.000 1.162 364 E HN 0.439 nan 8.360 nan 0.000 0.419 365 F N 4.322 124.352 119.950 0.133 0.000 2.427 365 F HA 0.255 4.765 4.527 -0.029 0.000 0.352 365 F C 1.209 177.068 175.800 0.098 0.000 1.100 365 F CA -0.169 57.909 58.000 0.130 0.000 1.191 365 F CB 0.719 39.762 39.000 0.071 0.000 1.128 365 F HN 0.568 nan 8.300 nan 0.000 0.533 366 I N 0.966 121.672 120.570 0.225 0.000 3.081 366 I HA 0.038 4.191 4.170 -0.028 0.000 0.274 366 I C 0.261 176.473 176.117 0.158 0.000 1.178 366 I CA 0.664 62.059 61.300 0.157 0.000 1.460 366 I CB 0.560 38.618 38.000 0.097 0.000 1.137 366 I HN 0.490 nan 8.210 nan 0.000 0.443 367 C N 0.697 120.112 119.300 0.191 0.000 2.608 367 C HA 0.488 4.931 4.460 -0.028 0.000 0.325 367 C C 0.794 175.893 174.990 0.181 0.000 1.147 367 C CA -0.226 58.872 59.018 0.133 0.000 1.359 367 C CB 0.926 28.711 27.740 0.075 0.000 1.912 367 C HN 0.469 nan 8.230 nan 0.000 0.466 368 T N 0.332 114.944 114.554 0.096 0.000 3.339 368 T HA 0.426 4.759 4.350 -0.028 0.000 0.292 368 T C 0.999 175.715 174.700 0.027 0.000 1.012 368 T CA 0.683 62.805 62.100 0.037 0.000 0.937 368 T CB -0.074 68.750 68.868 -0.073 0.000 1.164 368 T HN 2.297 nan 8.240 nan 0.000 0.509 369 G N 2.258 111.094 108.800 0.059 0.000 2.221 369 G HA2 -0.269 3.674 3.960 -0.028 0.000 0.265 369 G HA3 -0.269 3.674 3.960 -0.028 0.000 0.265 369 G C -0.072 174.959 174.900 0.218 0.000 1.041 369 G CA -0.396 44.785 45.100 0.136 0.000 0.807 369 G HN 0.707 nan 8.290 nan 0.000 0.502 370 R N -0.207 120.350 120.500 0.094 0.000 2.221 370 R HA 0.318 4.641 4.340 -0.028 0.000 0.327 370 R C -1.428 174.822 176.300 -0.084 0.000 1.033 370 R CA -1.783 54.318 56.100 0.001 0.000 0.887 370 R CB 1.206 31.503 30.300 -0.005 0.000 1.057 370 R HN 0.047 nan 8.270 nan 0.000 0.455 371 P HA -0.199 nan 4.420 nan 0.000 0.218 371 P C 0.485 177.718 177.300 -0.112 0.000 1.148 371 P CA 1.226 63.961 63.100 -0.608 0.000 0.822 371 P CB 0.213 31.451 31.700 -0.770 0.000 0.784 372 D N -0.917 119.467 120.400 -0.026 0.000 2.347 372 D HA -0.099 4.523 4.640 -0.028 0.000 0.213 372 D C 1.300 177.760 176.300 0.267 0.000 0.985 372 D CA 0.860 54.934 54.000 0.124 0.000 0.879 372 D CB -0.565 40.272 40.800 0.062 0.000 0.919 372 D HN 0.255 nan 8.370 nan 0.000 0.526 373 E N -0.411 119.870 120.200 0.136 0.000 2.434 373 E HA 0.387 4.720 4.350 -0.028 0.000 0.207 373 E C 0.993 177.454 176.600 -0.233 0.000 0.929 373 E CA 0.313 56.789 56.400 0.127 0.000 1.001 373 E CB 1.195 30.933 29.700 0.062 0.000 1.016 373 E HN 0.319 nan 8.360 nan 0.000 0.502 374 G N 1.255 109.715 108.800 -0.566 0.000 2.393 374 G HA2 0.239 4.182 3.960 -0.028 0.000 0.264 374 G HA3 0.239 4.182 3.960 -0.028 0.000 0.264 374 G C -1.152 173.215 174.900 -0.888 0.000 1.221 374 G CA -0.627 43.659 45.100 -1.356 0.000 0.912 374 G HN 0.106 nan 8.290 nan 0.000 0.483 375 I N -1.114 119.041 120.570 -0.691 0.000 3.110 375 I HA 0.647 4.800 4.170 -0.028 0.000 0.314 375 I C -2.366 173.502 176.117 -0.414 0.000 1.020 375 I CA -2.321 58.677 61.300 -0.503 0.000 1.169 375 I CB 1.828 39.540 38.000 -0.481 0.000 1.437 375 I HN 0.102 nan 8.210 nan 0.000 0.595 376 P HA 0.294 nan 4.420 nan 0.000 0.237 376 P C -1.031 176.121 177.300 -0.246 0.000 1.788 376 P CA 0.128 62.855 63.100 -0.621 0.000 1.061 376 P CB 0.044 31.244 31.700 -0.834 0.000 1.967 377 A N 1.453 124.183 122.820 -0.151 0.000 2.527 377 A HA 0.716 5.019 4.320 -0.028 0.000 0.293 377 A C -1.149 176.442 177.584 0.012 0.000 1.117 377 A CA -0.650 51.339 52.037 -0.079 0.000 0.723 377 A CB 1.547 20.476 19.000 -0.118 0.000 1.313 377 A HN 0.067 nan 8.150 nan 0.000 0.411 378 V N 0.223 120.176 119.914 0.065 0.000 2.444 378 V HA 0.541 4.644 4.120 -0.028 0.000 0.294 378 V C -0.676 175.543 176.094 0.209 0.000 1.022 378 V CA -0.485 61.921 62.300 0.177 0.000 0.850 378 V CB 0.987 32.929 31.823 0.197 0.000 0.992 378 V HN 1.054 nan 8.190 nan 0.000 0.426 379 C N 7.865 127.312 119.300 0.245 0.000 2.431 379 C HA 0.938 5.381 4.460 -0.028 0.000 0.321 379 C C -0.882 174.182 174.990 0.123 0.000 1.202 379 C CA -0.692 58.385 59.018 0.100 0.000 1.398 379 C CB 0.166 27.939 27.740 0.055 0.000 2.047 379 C HN 0.856 nan 8.230 nan 0.000 0.465 380 F N 3.855 123.624 119.950 -0.301 0.000 2.711 380 F HA 0.845 5.355 4.527 -0.029 0.000 0.313 380 F C -0.978 174.587 175.800 -0.392 0.000 1.141 380 F CA -0.995 56.718 58.000 -0.478 0.000 0.941 380 F CB 1.033 39.390 39.000 -1.071 0.000 1.349 380 F HN 0.676 nan 8.300 nan 0.000 0.464 381 K N 1.039 121.319 120.400 -0.200 0.000 2.466 381 K HA 0.742 5.045 4.320 -0.028 0.000 0.260 381 K C -1.797 174.815 176.600 0.020 0.000 1.011 381 K CA -1.026 55.143 56.287 -0.197 0.000 0.871 381 K CB 2.330 34.735 32.500 -0.157 0.000 1.404 381 K HN 0.834 nan 8.250 nan 0.000 0.450 382 L N 1.956 123.197 121.223 0.029 0.000 2.397 382 L HA 0.253 4.576 4.340 -0.028 0.000 0.271 382 L C 0.303 177.206 176.870 0.055 0.000 1.148 382 L CA -0.590 54.325 54.840 0.125 0.000 0.825 382 L CB 0.656 42.743 42.059 0.047 0.000 1.117 382 L HN 0.589 nan 8.230 nan 0.000 0.456 383 K N 2.042 122.477 120.400 0.059 0.000 2.485 383 K HA -0.008 4.295 4.320 -0.028 0.000 0.277 383 K C -0.505 176.097 176.600 0.003 0.000 0.990 383 K CA -0.355 55.948 56.287 0.027 0.000 0.994 383 K CB 0.252 32.761 32.500 0.015 0.000 0.906 383 K HN 0.456 nan 8.250 nan 0.000 0.488 384 D N 1.299 121.700 120.400 0.002 0.000 2.533 384 D HA -0.030 4.593 4.640 -0.028 0.000 0.236 384 D C 1.253 177.546 176.300 -0.012 0.000 1.137 384 D CA 1.272 55.268 54.000 -0.007 0.000 0.867 384 D CB 0.732 41.531 40.800 -0.003 0.000 1.170 384 D HN 0.827 nan 8.370 nan 0.000 0.474 385 G N 1.883 110.673 108.800 -0.017 0.000 2.189 385 G HA2 -0.263 3.680 3.960 -0.028 0.000 0.267 385 G HA3 -0.263 3.680 3.960 -0.028 0.000 0.267 385 G C 0.112 174.994 174.900 -0.029 0.000 0.975 385 G CA 0.068 45.156 45.100 -0.020 0.000 0.644 385 G HN 0.500 nan 8.290 nan 0.000 0.537 386 E N 0.628 120.807 120.200 -0.035 0.000 2.197 386 E HA 0.509 4.842 4.350 -0.028 0.000 0.281 386 E C -0.871 175.682 176.600 -0.078 0.000 0.995 386 E CA -0.481 55.888 56.400 -0.053 0.000 0.808 386 E CB 1.777 31.446 29.700 -0.052 0.000 1.093 386 E HN 0.316 nan 8.360 nan 0.000 0.394 387 D N 3.176 123.521 120.400 -0.093 0.000 2.375 387 D HA 0.213 4.836 4.640 -0.028 0.000 0.259 387 D C -1.723 174.478 176.300 -0.164 0.000 1.235 387 D CA -1.571 52.353 54.000 -0.126 0.000 0.924 387 D CB 0.971 41.722 40.800 -0.080 0.000 1.143 387 D HN 0.090 nan 8.370 nan 0.000 0.529 388 P HA 0.210 nan 4.420 nan 0.000 0.249 388 P C 0.809 177.973 177.300 -0.227 0.000 1.241 388 P CA 0.449 63.368 63.100 -0.301 0.000 0.781 388 P CB 0.354 31.754 31.700 -0.500 0.000 1.088 389 G N -0.239 108.445 108.800 -0.193 0.000 2.159 389 G HA2 -0.200 3.743 3.960 -0.028 0.000 0.227 389 G HA3 -0.200 3.743 3.960 -0.028 0.000 0.227 389 G C -0.201 174.745 174.900 0.077 0.000 0.986 389 G CA 0.074 45.160 45.100 -0.024 0.000 0.651 389 G HN 0.585 nan 8.290 nan 0.000 0.523 390 Y N -1.496 118.832 120.300 0.046 0.000 2.656 390 Y HA 0.770 5.303 4.550 -0.028 0.000 0.334 390 Y C -0.105 175.826 175.900 0.051 0.000 1.179 390 Y CA -0.840 57.291 58.100 0.051 0.000 1.050 390 Y CB 0.473 38.964 38.460 0.052 0.000 1.308 390 Y HN 0.717 nan 8.280 nan 0.000 0.456 391 T N -1.074 113.651 114.554 0.285 0.000 2.937 391 T HA 0.477 4.810 4.350 -0.028 0.000 0.283 391 T C 0.520 175.355 174.700 0.225 0.000 1.012 391 T CA -0.982 61.218 62.100 0.167 0.000 0.997 391 T CB 1.209 70.174 68.868 0.162 0.000 1.136 391 T HN 0.837 nan 8.240 nan 0.000 0.551 392 L N -0.342 120.871 121.223 -0.017 0.000 2.376 392 L HA 0.031 4.354 4.340 -0.028 0.000 0.219 392 L C 2.113 178.906 176.870 -0.129 0.000 1.133 392 L CA 0.831 55.596 54.840 -0.124 0.000 0.816 392 L CB -0.630 41.208 42.059 -0.369 0.000 0.933 392 L HN 0.671 nan 8.230 nan 0.000 0.449 393 Y N 0.377 120.673 120.300 -0.007 0.000 2.200 393 Y HA -0.217 4.315 4.550 -0.029 0.000 0.290 393 Y C 2.485 178.385 175.900 0.000 0.000 1.137 393 Y CA 0.931 59.026 58.100 -0.008 0.000 1.163 393 Y CB -0.450 38.014 38.460 0.006 0.000 0.988 393 Y HN 0.219 nan 8.280 nan 0.000 0.518 394 D N -0.294 120.220 120.400 0.192 0.000 2.117 394 D HA -0.151 4.472 4.640 -0.028 0.000 0.197 394 D C 2.226 178.533 176.300 0.012 0.000 0.987 394 D CA 0.998 55.064 54.000 0.109 0.000 0.829 394 D CB -0.455 40.430 40.800 0.142 0.000 0.961 394 D HN 0.237 nan 8.370 nan 0.000 0.460 395 L N 0.953 122.149 121.223 -0.045 0.000 2.046 395 L HA -0.136 4.187 4.340 -0.028 0.000 0.208 395 L C 2.362 179.153 176.870 -0.133 0.000 1.077 395 L CA 1.587 56.312 54.840 -0.192 0.000 0.747 395 L CB -0.938 40.956 42.059 -0.275 0.000 0.896 395 L HN -0.101 nan 8.230 nan 0.000 0.432 396 S N -0.902 114.763 115.700 -0.058 0.000 2.370 396 S HA -0.291 4.162 4.470 -0.028 0.000 0.226 396 S C 2.089 176.697 174.600 0.013 0.000 1.033 396 S CA 1.673 59.866 58.200 -0.013 0.000 1.011 396 S CB -0.440 62.779 63.200 0.032 0.000 0.852 396 S HN 0.661 nan 8.310 nan 0.000 0.457 397 E N 0.323 120.537 120.200 0.023 0.000 2.077 397 E HA -0.158 4.175 4.350 -0.028 0.000 0.193 397 E C 2.406 178.997 176.600 -0.016 0.000 0.989 397 E CA 0.925 57.335 56.400 0.016 0.000 0.800 397 E CB -0.122 29.593 29.700 0.024 0.000 0.746 397 E HN 0.470 nan 8.360 nan 0.000 0.452 398 R N 0.097 120.568 120.500 -0.049 0.000 2.092 398 R HA -0.079 4.243 4.340 -0.028 0.000 0.231 398 R C 2.578 178.851 176.300 -0.046 0.000 1.119 398 R CA 0.938 56.985 56.100 -0.088 0.000 0.970 398 R CB -0.307 29.913 30.300 -0.133 0.000 0.864 398 R HN 0.319 nan 8.270 nan 0.000 0.440 399 L N 0.156 121.370 121.223 -0.016 0.000 2.141 399 L HA -0.116 4.207 4.340 -0.028 0.000 0.209 399 L C 2.693 179.670 176.870 0.177 0.000 1.094 399 L CA 1.010 55.908 54.840 0.096 0.000 0.763 399 L CB -0.339 41.752 42.059 0.055 0.000 0.908 399 L HN 0.139 nan 8.230 nan 0.000 0.437 400 R N 0.476 121.031 120.500 0.090 0.000 2.189 400 R HA -0.121 4.202 4.340 -0.028 0.000 0.223 400 R C 2.142 178.454 176.300 0.020 0.000 1.092 400 R CA 0.802 56.943 56.100 0.069 0.000 0.989 400 R CB -0.085 30.240 30.300 0.042 0.000 0.876 400 R HN 0.371 nan 8.270 nan 0.000 0.457 401 L N 0.165 121.388 121.223 0.000 0.000 2.275 401 L HA -0.103 4.220 4.340 -0.028 0.000 0.215 401 L C 1.643 178.489 176.870 -0.040 0.000 1.119 401 L CA 0.844 55.662 54.840 -0.037 0.000 0.790 401 L CB -0.115 41.899 42.059 -0.075 0.000 0.919 401 L HN 0.060 nan 8.230 nan 0.000 0.443 402 R N -0.207 120.287 120.500 -0.010 0.000 2.393 402 R HA 0.238 4.560 4.340 -0.028 0.000 0.244 402 R C 1.232 177.365 176.300 -0.279 0.000 0.920 402 R CA 0.616 56.666 56.100 -0.084 0.000 1.076 402 R CB 0.311 30.637 30.300 0.044 0.000 1.119 402 R HN 0.346 nan 8.270 nan 0.000 0.524 403 G N 0.136 108.827 108.800 -0.181 0.000 2.194 403 G HA2 -0.237 3.705 3.960 -0.028 0.000 0.236 403 G HA3 -0.237 3.705 3.960 -0.028 0.000 0.236 403 G C -0.289 174.501 174.900 -0.183 0.000 0.987 403 G CA -0.188 44.782 45.100 -0.216 0.000 0.635 403 G HN 0.302 nan 8.290 nan 0.000 0.520 404 W N 1.285 122.575 121.300 -0.016 0.000 2.238 404 W HA 0.631 5.274 4.660 -0.027 0.000 0.321 404 W C 0.794 177.297 176.519 -0.026 0.000 1.293 404 W CA -0.532 56.793 57.345 -0.033 0.000 1.204 404 W CB 0.643 30.078 29.460 -0.042 0.000 1.167 404 W HN 0.071 nan 8.180 nan 0.000 0.553 405 Q N 2.396 122.335 119.800 0.232 0.000 2.462 405 Q HA 0.363 4.686 4.340 -0.028 0.000 0.247 405 Q C -1.048 175.016 176.000 0.108 0.000 1.044 405 Q CA -0.536 55.347 55.803 0.132 0.000 0.803 405 Q CB 1.569 30.361 28.738 0.090 0.000 1.190 405 Q HN 0.252 nan 8.270 nan 0.000 0.507 406 V N 5.069 125.038 119.914 0.091 0.000 2.304 406 V HA 0.329 4.432 4.120 -0.028 0.000 0.278 406 V C -1.997 174.130 176.094 0.055 0.000 1.018 406 V CA -1.780 60.548 62.300 0.046 0.000 0.814 406 V CB 1.145 32.976 31.823 0.013 0.000 1.021 406 V HN 0.599 nan 8.190 nan 0.000 0.440 407 P HA 0.411 nan 4.420 nan 0.000 0.271 407 P C -0.736 176.610 177.300 0.077 0.000 1.216 407 P CA -0.057 63.148 63.100 0.174 0.000 0.776 407 P CB 1.707 33.589 31.700 0.303 0.000 0.881 408 A N 3.612 126.475 122.820 0.072 0.000 2.374 408 A HA 0.827 5.130 4.320 -0.028 0.000 0.305 408 A C -0.868 176.709 177.584 -0.012 0.000 1.053 408 A CA -0.510 51.382 52.037 -0.240 0.000 0.726 408 A CB 0.678 19.495 19.000 -0.306 0.000 1.229 408 A HN 0.547 nan 8.150 nan 0.000 0.431 409 F N -0.628 119.256 119.950 -0.110 0.000 2.741 409 F HA 0.790 5.300 4.527 -0.029 0.000 0.313 409 F C -0.030 175.751 175.800 -0.033 0.000 1.153 409 F CA -0.538 57.483 58.000 0.035 0.000 0.931 409 F CB 0.982 40.028 39.000 0.078 0.000 1.335 409 F HN 0.541 nan 8.300 nan 0.000 0.460 410 T N 0.327 115.055 114.554 0.291 0.000 2.909 410 T HA 0.688 5.021 4.350 -0.028 0.000 0.286 410 T C -0.135 174.686 174.700 0.203 0.000 1.002 410 T CA -0.730 61.457 62.100 0.144 0.000 1.074 410 T CB 1.085 70.030 68.868 0.128 0.000 0.984 410 T HN 0.754 nan 8.240 nan 0.000 0.495 411 L N 1.547 122.824 121.223 0.090 0.000 2.479 411 L HA 0.594 4.917 4.340 -0.028 0.000 0.248 411 L C 1.431 178.282 176.870 -0.030 0.000 1.205 411 L CA -0.685 54.185 54.840 0.051 0.000 0.817 411 L CB 0.125 42.199 42.059 0.025 0.000 1.162 411 L HN 0.982 nan 8.230 nan 0.000 0.486 412 G N -1.593 107.140 108.800 -0.111 0.000 2.857 412 G HA2 0.535 4.478 3.960 -0.028 0.000 0.217 412 G HA3 0.535 4.478 3.960 -0.028 0.000 0.217 412 G C 0.340 175.200 174.900 -0.067 0.000 1.357 412 G CA -0.104 44.931 45.100 -0.108 0.000 1.033 412 G HN 0.948 nan 8.290 nan 0.000 0.571 413 G N -0.058 108.708 108.800 -0.056 0.000 2.685 413 G HA2 -0.339 3.604 3.960 -0.028 0.000 0.329 413 G HA3 -0.339 3.604 3.960 -0.028 0.000 0.329 413 G C 0.832 175.714 174.900 -0.030 0.000 1.271 413 G CA 0.981 46.059 45.100 -0.036 0.000 1.003 413 G HN 0.710 nan 8.290 nan 0.000 0.549 414 E N 1.384 121.565 120.200 -0.032 0.000 2.437 414 E HA 0.470 4.803 4.350 -0.028 0.000 0.189 414 E C 1.433 178.017 176.600 -0.027 0.000 1.054 414 E CA 0.413 56.797 56.400 -0.028 0.000 0.874 414 E CB 0.281 29.962 29.700 -0.032 0.000 1.011 414 E HN 0.714 nan 8.360 nan 0.000 0.474 415 A N 0.655 123.458 122.820 -0.027 0.000 2.631 415 A HA 0.063 4.366 4.320 -0.028 0.000 0.294 415 A C 1.663 179.237 177.584 -0.016 0.000 1.156 415 A CA -0.257 51.767 52.037 -0.022 0.000 0.963 415 A CB -0.380 18.607 19.000 -0.022 0.000 1.202 415 A HN 0.219 nan 8.150 nan 0.000 0.523 416 T N -1.242 113.304 114.554 -0.014 0.000 2.929 416 T HA -0.169 4.164 4.350 -0.028 0.000 0.271 416 T C 1.149 175.854 174.700 0.007 0.000 1.085 416 T CA 1.440 63.538 62.100 -0.003 0.000 1.125 416 T CB -0.433 68.433 68.868 -0.003 0.000 0.874 416 T HN 0.592 nan 8.240 nan 0.000 0.494 417 D N 0.726 121.125 120.400 -0.001 0.000 2.355 417 D HA 0.043 4.665 4.640 -0.028 0.000 0.218 417 D C 0.639 176.932 176.300 -0.013 0.000 1.004 417 D CA -0.091 53.910 54.000 0.001 0.000 0.880 417 D CB -0.180 40.619 40.800 -0.003 0.000 0.911 417 D HN 0.452 nan 8.370 nan 0.000 0.528 418 I N 1.633 122.189 120.570 -0.024 0.000 2.325 418 I HA 0.124 4.277 4.170 -0.028 0.000 0.291 418 I C -0.276 175.786 176.117 -0.092 0.000 1.019 418 I CA -0.754 60.514 61.300 -0.054 0.000 1.302 418 I CB 1.997 39.968 38.000 -0.048 0.000 1.401 418 I HN -0.276 nan 8.210 nan 0.000 0.485 419 V N 7.501 127.320 119.914 -0.157 0.000 2.435 419 V HA 0.448 4.551 4.120 -0.028 0.000 0.290 419 V C 0.086 175.937 176.094 -0.405 0.000 1.030 419 V CA -0.537 61.590 62.300 -0.290 0.000 0.881 419 V CB 1.792 33.394 31.823 -0.369 0.000 0.983 419 V HN 0.566 nan 8.190 nan 0.000 0.445 420 V N 2.904 122.469 119.914 -0.581 0.000 3.074 420 V HA 0.776 4.879 4.120 -0.028 0.000 0.314 420 V C -0.642 174.887 176.094 -0.940 0.000 1.117 420 V CA -0.952 60.926 62.300 -0.704 0.000 1.014 420 V CB 2.147 33.622 31.823 -0.580 0.000 1.057 420 V HN 0.881 nan 8.190 nan 0.000 0.438 421 M N 3.061 122.071 119.600 -0.983 0.000 2.393 421 M HA 0.687 5.150 4.480 -0.028 0.000 0.316 421 M C -0.848 175.069 176.300 -0.637 0.000 1.087 421 M CA -0.661 54.120 55.300 -0.864 0.000 0.937 421 M CB 1.861 33.835 32.600 -1.043 0.000 1.668 421 M HN 0.973 nan 8.290 nan 0.000 0.438 422 R N 5.066 125.394 120.500 -0.286 0.000 2.575 422 R HA 0.678 5.001 4.340 -0.028 0.000 0.293 422 R C -2.079 174.221 176.300 0.001 0.000 0.983 422 R CA -0.498 55.566 56.100 -0.060 0.000 0.887 422 R CB 1.500 31.879 30.300 0.131 0.000 1.184 422 R HN 0.850 nan 8.270 nan 0.000 0.445 423 I N 4.649 125.227 120.570 0.014 0.000 2.389 423 I HA 0.302 4.454 4.170 -0.028 0.000 0.288 423 I C -0.452 175.624 176.117 -0.068 0.000 0.999 423 I CA -0.989 60.296 61.300 -0.025 0.000 1.129 423 I CB 1.966 39.974 38.000 0.014 0.000 1.288 423 I HN 0.504 nan 8.210 nan 0.000 0.444 424 M N 6.820 126.333 119.600 -0.146 0.000 2.209 424 M HA 0.354 4.817 4.480 -0.028 0.000 0.355 424 M C -1.057 175.155 176.300 -0.147 0.000 1.171 424 M CA -0.171 55.011 55.300 -0.198 0.000 1.069 424 M CB 0.671 33.082 32.600 -0.316 0.000 1.622 424 M HN 0.586 nan 8.290 nan 0.000 0.459 425 C N 6.344 125.635 119.300 -0.015 0.000 2.242 425 C HA 0.567 5.010 4.460 -0.028 0.000 0.317 425 C C 0.372 175.466 174.990 0.172 0.000 1.087 425 C CA -0.891 58.225 59.018 0.164 0.000 1.535 425 C CB -1.034 26.837 27.740 0.219 0.000 1.893 425 C HN 0.848 nan 8.230 nan 0.000 0.426 426 R N 0.776 121.360 120.500 0.139 0.000 2.606 426 R HA 0.531 4.854 4.340 -0.028 0.000 0.249 426 R C 0.413 176.815 176.300 0.171 0.000 1.127 426 R CA -0.881 55.292 56.100 0.123 0.000 1.133 426 R CB 0.854 31.141 30.300 -0.022 0.000 1.243 426 R HN 0.597 nan 8.270 nan 0.000 0.558 427 R N 0.211 120.791 120.500 0.133 0.000 2.522 427 R HA 0.037 4.360 4.340 -0.028 0.000 0.284 427 R C 0.289 176.652 176.300 0.105 0.000 1.032 427 R CA 1.504 57.669 56.100 0.108 0.000 1.049 427 R CB 0.001 30.370 30.300 0.116 0.000 0.956 427 R HN 0.900 nan 8.270 nan 0.000 0.422 428 G N 3.441 112.247 108.800 0.010 0.000 2.179 428 G HA2 -0.252 3.691 3.960 -0.028 0.000 0.220 428 G HA3 -0.252 3.691 3.960 -0.028 0.000 0.220 428 G C -0.386 174.640 174.900 0.211 0.000 0.990 428 G CA -0.015 45.054 45.100 -0.052 0.000 0.646 428 G HN 0.572 nan 8.290 nan 0.000 0.517 429 F N 3.723 123.735 119.950 0.105 0.000 2.438 429 F HA 0.441 4.950 4.527 -0.030 0.000 0.315 429 F C 0.787 176.685 175.800 0.164 0.000 1.258 429 F CA -1.786 56.368 58.000 0.257 0.000 1.180 429 F CB 0.002 39.112 39.000 0.185 0.000 1.412 429 F HN 0.320 nan 8.300 nan 0.000 0.544 430 E N 1.252 121.473 120.200 0.035 0.000 2.425 430 E HA -0.079 4.254 4.350 -0.028 0.000 0.258 430 E C 1.240 177.728 176.600 -0.188 0.000 1.151 430 E CA -0.307 56.041 56.400 -0.087 0.000 0.958 430 E CB 0.633 30.281 29.700 -0.087 0.000 0.968 430 E HN 0.516 nan 8.360 nan 0.000 0.451 431 M N 1.321 120.816 119.600 -0.174 0.000 2.089 431 M HA -0.251 4.212 4.480 -0.028 0.000 0.257 431 M C 1.574 177.774 176.300 -0.167 0.000 1.071 431 M CA 2.619 57.791 55.300 -0.214 0.000 1.096 431 M CB -0.849 31.618 32.600 -0.222 0.000 1.330 431 M HN 0.789 nan 8.290 nan 0.000 0.403 432 D N -1.296 119.051 120.400 -0.089 0.000 2.144 432 D HA -0.205 4.418 4.640 -0.028 0.000 0.199 432 D C 1.749 178.106 176.300 0.095 0.000 0.984 432 D CA 1.212 55.205 54.000 -0.011 0.000 0.834 432 D CB -0.205 40.596 40.800 0.001 0.000 0.955 432 D HN 0.400 nan 8.370 nan 0.000 0.465 433 F N 0.931 120.815 119.950 -0.110 0.000 2.146 433 F HA 0.122 4.634 4.527 -0.024 0.000 0.298 433 F C 2.176 177.924 175.800 -0.087 0.000 1.096 433 F CA 1.176 59.174 58.000 -0.004 0.000 1.275 433 F CB -0.839 38.187 39.000 0.043 0.000 1.008 433 F HN 0.024 nan 8.300 nan 0.000 0.480 434 A N -0.485 122.035 122.820 -0.499 0.000 2.019 434 A HA -0.192 4.111 4.320 -0.028 0.000 0.219 434 A C 2.050 179.516 177.584 -0.196 0.000 1.164 434 A CA 1.674 53.290 52.037 -0.702 0.000 0.644 434 A CB -0.752 17.771 19.000 -0.794 0.000 0.805 434 A HN 0.379 nan 8.150 nan 0.000 0.449 435 E N 0.253 120.420 120.200 -0.055 0.000 2.150 435 E HA -0.081 4.252 4.350 -0.028 0.000 0.193 435 E C 1.756 178.390 176.600 0.057 0.000 0.985 435 E CA 0.896 57.330 56.400 0.057 0.000 0.814 435 E CB -0.386 29.348 29.700 0.057 0.000 0.752 435 E HN 0.625 nan 8.360 nan 0.000 0.466 436 L N -0.197 121.083 121.223 0.095 0.000 2.056 436 L HA -0.127 4.196 4.340 -0.028 0.000 0.207 436 L C 2.388 179.355 176.870 0.160 0.000 1.078 436 L CA 0.829 55.787 54.840 0.197 0.000 0.749 436 L CB -0.483 41.791 42.059 0.359 0.000 0.901 436 L HN 0.261 nan 8.230 nan 0.000 0.433 437 L N -0.161 121.000 121.223 -0.105 0.000 2.046 437 L HA -0.219 4.104 4.340 -0.028 0.000 0.208 437 L C 2.326 179.067 176.870 -0.216 0.000 1.077 437 L CA 1.563 56.060 54.840 -0.572 0.000 0.747 437 L CB -0.477 41.006 42.059 -0.960 0.000 0.896 437 L HN 0.106 nan 8.230 nan 0.000 0.432 438 L N -0.209 120.945 121.223 -0.116 0.000 2.079 438 L HA -0.210 4.113 4.340 -0.028 0.000 0.210 438 L C 2.394 179.285 176.870 0.035 0.000 1.081 438 L CA 1.815 56.620 54.840 -0.059 0.000 0.752 438 L CB -0.715 41.298 42.059 -0.077 0.000 0.896 438 L HN 0.420 nan 8.230 nan 0.000 0.433 439 E N -0.718 119.515 120.200 0.056 0.000 2.077 439 E HA -0.218 4.115 4.350 -0.028 0.000 0.193 439 E C 1.704 178.364 176.600 0.100 0.000 0.989 439 E CA 1.332 57.782 56.400 0.084 0.000 0.800 439 E CB -0.118 29.641 29.700 0.097 0.000 0.746 439 E HN 0.554 nan 8.360 nan 0.000 0.452 440 D N -0.223 120.248 120.400 0.118 0.000 2.178 440 D HA -0.141 4.482 4.640 -0.028 0.000 0.202 440 D C 1.616 177.955 176.300 0.066 0.000 0.974 440 D CA 0.726 54.799 54.000 0.121 0.000 0.841 440 D CB -0.229 40.715 40.800 0.240 0.000 0.953 440 D HN 0.181 nan 8.370 nan 0.000 0.478 441 Y N 1.883 122.147 120.300 -0.060 0.000 2.163 441 Y HA -0.159 4.374 4.550 -0.029 0.000 0.288 441 Y C 2.055 177.934 175.900 -0.034 0.000 1.136 441 Y CA 1.512 59.571 58.100 -0.068 0.000 1.147 441 Y CB 0.098 38.500 38.460 -0.098 0.000 0.987 441 Y HN -0.164 nan 8.280 nan 0.000 0.509 442 K N -0.380 120.156 120.400 0.227 0.000 2.057 442 K HA -0.157 4.146 4.320 -0.028 0.000 0.207 442 K C 2.337 178.984 176.600 0.077 0.000 1.049 442 K CA 1.191 57.570 56.287 0.154 0.000 0.931 442 K CB -0.406 32.158 32.500 0.106 0.000 0.714 442 K HN 0.356 nan 8.250 nan 0.000 0.440 443 A N 1.129 123.985 122.820 0.060 0.000 1.902 443 A HA -0.158 4.145 4.320 -0.028 0.000 0.217 443 A C 2.230 179.829 177.584 0.024 0.000 1.181 443 A CA 1.853 53.919 52.037 0.048 0.000 0.623 443 A CB -0.562 18.465 19.000 0.046 0.000 0.818 443 A HN 0.177 nan 8.150 nan 0.000 0.443 444 S N -0.029 115.643 115.700 -0.046 0.000 2.370 444 S HA -0.116 4.336 4.470 -0.028 0.000 0.226 444 S C 1.837 176.370 174.600 -0.113 0.000 1.033 444 S CA 1.517 59.652 58.200 -0.109 0.000 1.011 444 S CB -0.474 62.579 63.200 -0.245 0.000 0.852 444 S HN 0.513 nan 8.310 nan 0.000 0.457 445 L N 1.023 122.151 121.223 -0.160 0.000 2.017 445 L HA -0.124 4.199 4.340 -0.028 0.000 0.208 445 L C 2.553 179.416 176.870 -0.011 0.000 1.073 445 L CA 1.259 56.008 54.840 -0.150 0.000 0.745 445 L CB -0.517 41.515 42.059 -0.044 0.000 0.894 445 L HN 0.216 nan 8.230 nan 0.000 0.432 446 K N 0.079 120.504 120.400 0.040 0.000 2.063 446 K HA -0.276 4.027 4.320 -0.028 0.000 0.208 446 K C 2.109 178.767 176.600 0.097 0.000 1.048 446 K CA 1.779 58.110 56.287 0.073 0.000 0.928 446 K CB -0.686 31.862 32.500 0.081 0.000 0.713 446 K HN 0.248 nan 8.250 nan 0.000 0.442 447 Y N 0.618 120.906 120.300 -0.019 0.000 2.163 447 Y HA -0.072 4.462 4.550 -0.028 0.000 0.288 447 Y C 1.616 177.495 175.900 -0.035 0.000 1.136 447 Y CA 1.819 59.890 58.100 -0.048 0.000 1.147 447 Y CB -0.184 38.188 38.460 -0.146 0.000 0.987 447 Y HN 0.023 nan 8.280 nan 0.000 0.509 448 L N -0.552 120.674 121.223 0.004 0.000 2.353 448 L HA -0.196 4.127 4.340 -0.028 0.000 0.220 448 L C 2.661 179.562 176.870 0.051 0.000 1.133 448 L CA 1.380 56.210 54.840 -0.017 0.000 0.798 448 L CB -0.583 41.449 42.059 -0.045 0.000 0.922 448 L HN 0.261 nan 8.230 nan 0.000 0.445 449 S N -0.433 115.301 115.700 0.057 0.000 2.388 449 S HA -0.106 4.347 4.470 -0.028 0.000 0.223 449 S C 1.344 175.973 174.600 0.049 0.000 1.034 449 S CA 0.729 58.976 58.200 0.079 0.000 0.963 449 S CB -0.002 63.242 63.200 0.074 0.000 0.827 449 S HN 0.409 nan 8.310 nan 0.000 0.481 450 D N 0.840 121.278 120.400 0.063 0.000 2.338 450 D HA 0.135 4.758 4.640 -0.028 0.000 0.239 450 D C -0.369 175.771 176.300 -0.266 0.000 1.095 450 D CA 0.450 54.425 54.000 -0.042 0.000 0.888 450 D CB -0.061 40.714 40.800 -0.042 0.000 0.899 450 D HN 0.506 nan 8.370 nan 0.000 0.525 451 H N -1.131 117.821 119.070 -0.196 0.000 2.961 451 H HA 0.378 4.918 4.556 -0.028 0.000 0.371 451 H C -1.995 173.286 175.328 -0.078 0.000 1.190 451 H CA -1.493 54.449 56.048 -0.178 0.000 1.138 451 H CB 0.406 29.974 29.762 -0.324 0.000 1.816 451 H HN -0.238 nan 8.280 nan 0.000 0.551 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.128 63.100 0.047 0.000 0.800 452 P CB 0.000 31.722 31.700 0.037 0.000 0.726