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 1xey_1_B DATA FIRST_RESID 4 DATA SEQUENCE KLLTDFRSEL LDSRFGAKAI 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 0.000 176.490 176.600 -0.183 0.000 0.988 4 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 4 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 5 L N 1.666 122.750 121.223 -0.232 0.000 2.261 5 L HA 0.425 4.764 4.340 -0.001 0.000 0.216 5 L C 3.291 179.761 176.870 -0.666 0.000 1.114 5 L CA 3.142 57.707 54.840 -0.459 0.000 0.777 5 L CB -1.986 39.842 42.059 -0.386 0.000 0.910 5 L HN 1.173 nan 8.230 nan 0.000 0.440 6 L N -0.466 120.575 121.223 -0.304 0.000 2.056 6 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 6 L C 3.008 179.814 176.870 -0.107 0.000 1.078 6 L CA 3.079 57.839 54.840 -0.134 0.000 0.749 6 L CB -2.130 39.917 42.059 -0.020 0.000 0.901 6 L HN 0.785 nan 8.230 nan 0.000 0.433 7 T N -4.503 109.980 114.554 -0.119 0.000 2.985 7 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 7 T C 1.717 176.362 174.700 -0.092 0.000 1.076 7 T CA 1.320 63.378 62.100 -0.070 0.000 1.135 7 T CB -0.641 68.196 68.868 -0.052 0.000 0.890 7 T HN 0.544 nan 8.240 nan 0.000 0.480 8 D N 0.763 121.039 120.400 -0.206 0.000 2.123 8 D HA -0.034 4.605 4.640 -0.001 0.000 0.196 8 D C 1.498 177.752 176.300 -0.077 0.000 0.992 8 D CA 1.097 54.975 54.000 -0.204 0.000 0.833 8 D CB -0.341 40.246 40.800 -0.356 0.000 0.954 8 D HN 0.394 nan 8.370 nan 0.000 0.455 9 F N 0.425 120.365 119.950 -0.018 0.000 2.186 9 F HA 0.045 4.572 4.527 -0.001 0.000 0.299 9 F C 2.430 178.222 175.800 -0.014 0.000 1.090 9 F CA 0.616 58.606 58.000 -0.017 0.000 1.307 9 F CB -0.782 38.210 39.000 -0.014 0.000 1.019 9 F HN -0.102 nan 8.300 nan 0.000 0.489 10 R N 0.118 120.714 120.500 0.160 0.000 2.083 10 R HA -0.145 4.194 4.340 -0.001 0.000 0.237 10 R C 2.364 178.700 176.300 0.060 0.000 1.137 10 R CA 1.793 57.946 56.100 0.088 0.000 0.951 10 R CB -0.342 29.988 30.300 0.051 0.000 0.851 10 R HN 0.177 nan 8.270 nan 0.000 0.434 11 S N 0.392 116.118 115.700 0.043 0.000 2.368 11 S HA -0.164 4.306 4.470 -0.001 0.000 0.225 11 S C 1.674 176.296 174.600 0.036 0.000 1.030 11 S CA 1.338 59.555 58.200 0.027 0.000 0.999 11 S CB -0.191 63.014 63.200 0.008 0.000 0.844 11 S HN 0.409 nan 8.310 nan 0.000 0.459 12 E N 0.455 120.692 120.200 0.060 0.000 2.130 12 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 12 E C 1.940 178.565 176.600 0.042 0.000 0.998 12 E CA 0.901 57.337 56.400 0.060 0.000 0.806 12 E CB -0.127 29.639 29.700 0.109 0.000 0.738 12 E HN 0.261 nan 8.360 nan 0.000 0.459 13 L N 0.010 121.263 121.223 0.049 0.000 2.044 13 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 13 L C 1.848 178.727 176.870 0.016 0.000 1.075 13 L CA 1.681 56.537 54.840 0.027 0.000 0.747 13 L CB -0.166 41.911 42.059 0.032 0.000 0.903 13 L HN 0.206 nan 8.230 nan 0.000 0.435 14 L N -1.388 119.847 121.223 0.020 0.000 2.463 14 L HA 0.122 4.462 4.340 -0.001 0.000 0.219 14 L C 0.056 176.934 176.870 0.012 0.000 1.088 14 L CA -0.356 54.492 54.840 0.014 0.000 0.849 14 L CB -0.204 41.865 42.059 0.017 0.000 1.012 14 L HN 0.112 nan 8.230 nan 0.000 0.468 15 D N 1.286 121.694 120.400 0.012 0.000 2.443 15 D HA 0.051 4.691 4.640 -0.001 0.000 0.239 15 D C 0.553 176.855 176.300 0.004 0.000 1.136 15 D CA 0.222 54.229 54.000 0.012 0.000 0.879 15 D CB 0.950 41.756 40.800 0.011 0.000 1.195 15 D HN 0.082 nan 8.370 nan 0.000 0.443 16 S N 1.798 117.507 115.700 0.014 0.000 2.589 16 S HA 0.032 4.501 4.470 -0.001 0.000 0.265 16 S C 1.311 175.895 174.600 -0.028 0.000 1.342 16 S CA -0.526 57.680 58.200 0.010 0.000 1.005 16 S CB 1.049 64.280 63.200 0.052 0.000 0.909 16 S HN 0.615 nan 8.310 nan 0.000 0.555 17 R N -0.325 120.112 120.500 -0.104 0.000 2.148 17 R HA -0.013 4.327 4.340 -0.001 0.000 0.227 17 R C 0.939 177.037 176.300 -0.335 0.000 1.103 17 R CA 1.294 57.241 56.100 -0.255 0.000 0.983 17 R CB -0.565 29.504 30.300 -0.385 0.000 0.874 17 R HN 0.600 nan 8.270 nan 0.000 0.451 18 F N 0.724 120.688 119.950 0.022 0.000 2.754 18 F HA 0.328 4.855 4.527 -0.001 0.000 0.297 18 F C 2.253 178.060 175.800 0.012 0.000 1.122 18 F CA 0.721 58.732 58.000 0.018 0.000 1.400 18 F CB 0.316 39.327 39.000 0.018 0.000 1.117 18 F HN 0.194 nan 8.300 nan 0.000 0.587 19 G N -0.382 108.499 108.800 0.135 0.000 2.838 19 G HA2 0.288 4.248 3.960 -0.001 0.000 0.210 19 G HA3 0.288 4.248 3.960 -0.001 0.000 0.210 19 G C 0.744 175.672 174.900 0.047 0.000 1.153 19 G CA 0.377 45.528 45.100 0.086 0.000 0.778 19 G HN 0.309 nan 8.290 nan 0.000 0.539 20 A N 0.650 123.483 122.820 0.022 0.000 2.462 20 A HA 0.403 4.723 4.320 -0.001 0.000 0.243 20 A C 1.582 179.171 177.584 0.010 0.000 1.076 20 A CA 0.452 52.491 52.037 0.004 0.000 0.773 20 A CB 0.515 19.503 19.000 -0.021 0.000 1.010 20 A HN 0.363 nan 8.150 nan 0.000 0.493 21 K N 2.188 122.592 120.400 0.006 0.000 2.152 21 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 21 K C 1.674 178.275 176.600 0.001 0.000 1.048 21 K CA 1.930 58.219 56.287 0.003 0.000 0.933 21 K CB -0.306 32.190 32.500 -0.006 0.000 0.721 21 K HN 0.699 nan 8.250 nan 0.000 0.447 22 A N 1.024 123.841 122.820 -0.004 0.000 2.019 22 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 22 A C 1.999 179.581 177.584 -0.004 0.000 1.164 22 A CA 1.326 53.359 52.037 -0.006 0.000 0.644 22 A CB -0.445 18.549 19.000 -0.010 0.000 0.805 22 A HN 0.525 nan 8.150 nan 0.000 0.449 23 I N 0.140 120.709 120.570 -0.001 0.000 3.875 23 I HA -0.032 4.137 4.170 -0.001 0.000 0.329 23 I C 1.896 178.038 176.117 0.040 0.000 1.295 23 I CA 0.825 62.133 61.300 0.013 0.000 1.129 23 I CB 0.136 38.136 38.000 -0.000 0.000 1.008 23 I HN 0.390 nan 8.210 nan 0.000 0.413 24 S N -1.027 114.691 115.700 0.030 0.000 2.562 24 S HA 0.028 4.498 4.470 -0.001 0.000 0.221 24 S C 0.947 175.561 174.600 0.023 0.000 0.975 24 S CA 0.262 58.481 58.200 0.031 0.000 0.918 24 S CB -0.769 62.444 63.200 0.022 0.000 0.772 24 S HN 0.474 nan 8.310 nan 0.000 0.531 25 T N -0.231 114.333 114.554 0.017 0.000 2.940 25 T HA 0.696 5.045 4.350 -0.001 0.000 0.288 25 T C -0.044 174.662 174.700 0.010 0.000 1.033 25 T CA -1.057 61.050 62.100 0.012 0.000 1.033 25 T CB 0.881 69.755 68.868 0.009 0.000 1.079 25 T HN 0.190 nan 8.240 nan 0.000 0.496 26 I N 1.929 122.503 120.570 0.007 0.000 2.692 26 I HA 0.349 4.519 4.170 -0.001 0.000 0.284 26 I C 1.269 177.382 176.117 -0.006 0.000 1.159 26 I CA -0.461 60.840 61.300 0.001 0.000 1.423 26 I CB 0.387 38.388 38.000 0.000 0.000 1.380 26 I HN 0.912 nan 8.210 nan 0.000 0.580 27 A N 5.100 127.912 122.820 -0.014 0.000 2.462 27 A HA 0.102 4.422 4.320 -0.001 0.000 0.243 27 A C 0.226 177.792 177.584 -0.030 0.000 1.076 27 A CA -0.296 51.725 52.037 -0.027 0.000 0.773 27 A CB 0.149 19.126 19.000 -0.038 0.000 1.010 27 A HN 0.728 nan 8.150 nan 0.000 0.493 28 E N 1.022 121.200 120.200 -0.038 0.000 2.452 28 E HA 0.164 4.513 4.350 -0.001 0.000 0.261 28 E C 0.887 177.459 176.600 -0.048 0.000 0.987 28 E CA 1.163 57.538 56.400 -0.041 0.000 0.926 28 E CB 0.379 30.045 29.700 -0.057 0.000 0.934 28 E HN 0.691 nan 8.360 nan 0.000 0.452 29 S N 2.549 118.229 115.700 -0.034 0.000 2.817 29 S HA 0.271 4.740 4.470 -0.001 0.000 0.262 29 S C 0.799 175.387 174.600 -0.020 0.000 1.051 29 S CA -0.353 57.829 58.200 -0.031 0.000 1.185 29 S CB 0.316 63.502 63.200 -0.023 0.000 1.152 29 S HN 0.409 nan 8.310 nan 0.000 0.653 30 K N 0.490 120.882 120.400 -0.013 0.000 2.443 30 K HA 0.392 4.711 4.320 -0.001 0.000 0.200 30 K C 0.241 176.850 176.600 0.015 0.000 1.278 30 K CA 0.081 56.368 56.287 0.001 0.000 0.925 30 K CB 0.704 33.206 32.500 0.004 0.000 1.225 30 K HN 0.169 nan 8.250 nan 0.000 0.514 31 R N -0.083 120.427 120.500 0.017 0.000 2.854 31 R HA 0.267 4.606 4.340 -0.001 0.000 0.271 31 R C -1.018 175.319 176.300 0.063 0.000 0.994 31 R CA -0.891 55.241 56.100 0.054 0.000 0.945 31 R CB 0.966 31.298 30.300 0.053 0.000 1.194 31 R HN -0.133 nan 8.270 nan 0.000 0.476 32 F N 3.266 123.208 119.950 -0.014 0.000 2.571 32 F HA 0.119 4.646 4.527 -0.001 0.000 0.384 32 F C -1.485 174.302 175.800 -0.020 0.000 1.058 32 F CA -1.000 56.990 58.000 -0.016 0.000 1.200 32 F CB 0.317 39.306 39.000 -0.019 0.000 1.077 32 F HN 0.264 nan 8.300 nan 0.000 0.558 33 P HA -0.008 nan 4.420 nan 0.000 0.269 33 P C 0.371 177.710 177.300 0.064 0.000 1.209 33 P CA -0.250 62.825 63.100 -0.043 0.000 0.776 33 P CB 0.850 32.472 31.700 -0.131 0.000 0.876 34 L N 2.271 123.489 121.223 -0.009 0.000 2.127 34 L HA 0.103 4.443 4.340 -0.001 0.000 0.203 34 L C 0.546 177.304 176.870 -0.187 0.000 1.080 34 L CA 1.431 56.193 54.840 -0.131 0.000 0.768 34 L CB -0.749 41.121 42.059 -0.315 0.000 0.924 34 L HN 0.379 nan 8.230 nan 0.000 0.444 35 H N -0.075 119.024 119.070 0.048 0.000 2.502 35 H HA 0.370 4.925 4.556 -0.001 0.000 0.338 35 H C -0.285 175.060 175.328 0.028 0.000 1.155 35 H CA -0.812 55.259 56.048 0.039 0.000 1.237 35 H CB 0.720 30.502 29.762 0.034 0.000 1.534 35 H HN 0.194 nan 8.280 nan 0.000 0.523 36 E N 2.225 122.523 120.200 0.163 0.000 2.422 36 E HA 0.118 4.467 4.350 -0.001 0.000 0.260 36 E C -0.142 176.504 176.600 0.078 0.000 1.108 36 E CA -0.083 56.371 56.400 0.091 0.000 0.943 36 E CB 0.786 30.525 29.700 0.064 0.000 0.961 36 E HN 0.455 nan 8.360 nan 0.000 0.443 37 M N 0.181 119.806 119.600 0.041 0.000 2.619 37 M HA 0.457 4.936 4.480 -0.001 0.000 0.297 37 M C -0.685 175.622 176.300 0.011 0.000 1.229 37 M CA -0.907 54.408 55.300 0.025 0.000 0.860 37 M CB 2.008 34.618 32.600 0.017 0.000 1.741 37 M HN 0.209 nan 8.290 nan 0.000 0.462 38 R N 2.267 122.769 120.500 0.004 0.000 2.537 38 R HA -0.057 4.282 4.340 -0.001 0.000 0.281 38 R C 0.907 177.205 176.300 -0.003 0.000 0.988 38 R CA 0.887 56.984 56.100 -0.004 0.000 1.077 38 R CB 0.346 30.638 30.300 -0.012 0.000 0.932 38 R HN 0.868 nan 8.270 nan 0.000 0.409 39 D N 3.312 123.710 120.400 -0.003 0.000 2.219 39 D HA -0.204 4.435 4.640 -0.001 0.000 0.205 39 D C 0.682 176.998 176.300 0.028 0.000 0.970 39 D CA 1.281 55.286 54.000 0.009 0.000 0.851 39 D CB -0.019 40.778 40.800 -0.005 0.000 0.943 39 D HN 0.678 nan 8.370 nan 0.000 0.488 40 D N 1.473 121.875 120.400 0.002 0.000 2.178 40 D HA -0.137 4.503 4.640 -0.001 0.000 0.202 40 D C 2.229 178.549 176.300 0.033 0.000 0.974 40 D CA 0.458 54.468 54.000 0.018 0.000 0.841 40 D CB -0.576 40.205 40.800 -0.032 0.000 0.953 40 D HN 0.238 nan 8.370 nan 0.000 0.478 41 V N 1.399 121.300 119.914 -0.022 0.000 2.379 41 V HA -0.121 3.999 4.120 -0.001 0.000 0.245 41 V C 2.894 178.972 176.094 -0.027 0.000 1.044 41 V CA 1.589 63.853 62.300 -0.060 0.000 1.036 41 V CB -0.778 31.005 31.823 -0.066 0.000 0.664 41 V HN 0.362 nan 8.190 nan 0.000 0.453 42 A N -0.210 122.613 122.820 0.006 0.000 1.877 42 A HA -0.241 4.079 4.320 -0.001 0.000 0.216 42 A C 2.120 179.713 177.584 0.016 0.000 1.186 42 A CA 2.045 54.085 52.037 0.004 0.000 0.620 42 A CB -0.721 18.287 19.000 0.014 0.000 0.822 42 A HN 0.541 nan 8.150 nan 0.000 0.443 43 F N 0.543 120.453 119.950 -0.066 0.000 2.102 43 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 43 F C 2.384 178.141 175.800 -0.071 0.000 1.105 43 F CA 2.329 60.289 58.000 -0.066 0.000 1.239 43 F CB -0.374 38.590 39.000 -0.060 0.000 0.991 43 F HN 0.304 nan 8.300 nan 0.000 0.474 44 Q N 0.913 120.661 119.800 -0.086 0.000 2.084 44 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 44 Q C 2.106 177.983 176.000 -0.205 0.000 0.978 44 Q CA 2.311 58.008 55.803 -0.177 0.000 0.844 44 Q CB -0.582 28.091 28.738 -0.108 0.000 0.898 44 Q HN 0.644 nan 8.270 nan 0.000 0.426 45 I N -0.341 120.143 120.570 -0.143 0.000 2.226 45 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 45 I C 1.997 178.016 176.117 -0.164 0.000 1.100 45 I CA 1.107 62.347 61.300 -0.099 0.000 1.374 45 I CB -0.194 37.766 38.000 -0.066 0.000 1.057 45 I HN 0.259 nan 8.210 nan 0.000 0.413 46 I N 0.393 120.824 120.570 -0.233 0.000 2.233 46 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 46 I C 2.293 178.185 176.117 -0.375 0.000 1.093 46 I CA 1.488 62.632 61.300 -0.260 0.000 1.380 46 I CB -0.539 37.328 38.000 -0.221 0.000 1.067 46 I HN 0.298 nan 8.210 nan 0.000 0.413 47 N N 1.228 119.571 118.700 -0.594 0.000 2.060 47 N HA -0.268 4.471 4.740 -0.001 0.000 0.195 47 N C 1.455 176.568 175.510 -0.661 0.000 1.028 47 N CA 2.151 54.795 53.050 -0.677 0.000 0.861 47 N CB -0.035 37.929 38.487 -0.871 0.000 1.029 47 N HN 0.206 nan 8.380 nan 0.000 0.428 48 D N 0.002 120.141 120.400 -0.434 0.000 2.123 48 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 48 D C 1.722 177.902 176.300 -0.199 0.000 0.976 48 D CA 0.777 54.612 54.000 -0.276 0.000 0.831 48 D CB -0.359 40.445 40.800 0.007 0.000 0.974 48 D HN 0.462 nan 8.370 nan 0.000 0.469 49 E N 0.320 120.420 120.200 -0.166 0.000 2.097 49 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 49 E C 2.167 178.692 176.600 -0.125 0.000 1.000 49 E CA 0.584 56.920 56.400 -0.106 0.000 0.804 49 E CB -0.167 29.472 29.700 -0.101 0.000 0.740 49 E HN 0.316 nan 8.360 nan 0.000 0.454 50 L N 0.265 121.346 121.223 -0.236 0.000 2.456 50 L HA -0.149 4.190 4.340 -0.001 0.000 0.224 50 L C 1.943 178.736 176.870 -0.128 0.000 1.148 50 L CA 0.385 55.107 54.840 -0.196 0.000 0.825 50 L CB -0.358 41.557 42.059 -0.239 0.000 0.937 50 L HN 0.149 nan 8.230 nan 0.000 0.450 51 Y N -0.609 119.664 120.300 -0.044 0.000 2.315 51 Y HA -0.234 4.315 4.550 -0.001 0.000 0.288 51 Y C 2.220 178.101 175.900 -0.032 0.000 1.154 51 Y CA 0.628 58.707 58.100 -0.035 0.000 1.229 51 Y CB -0.376 38.065 38.460 -0.033 0.000 0.980 51 Y HN 0.109 nan 8.280 nan 0.000 0.540 52 L N -0.012 121.271 121.223 0.099 0.000 2.552 52 L HA -0.118 4.222 4.340 -0.001 0.000 0.227 52 L C 1.200 178.085 176.870 0.025 0.000 1.146 52 L CA 1.197 56.067 54.840 0.049 0.000 0.858 52 L CB -0.874 41.200 42.059 0.024 0.000 0.969 52 L HN 0.211 nan 8.230 nan 0.000 0.451 53 D N 0.408 120.820 120.400 0.020 0.000 2.219 53 D HA 0.046 4.685 4.640 -0.001 0.000 0.205 53 D C 1.471 177.783 176.300 0.019 0.000 0.970 53 D CA 0.993 54.998 54.000 0.010 0.000 0.851 53 D CB 0.279 41.078 40.800 -0.002 0.000 0.943 53 D HN 0.381 nan 8.370 nan 0.000 0.488 54 G N 0.450 109.271 108.800 0.036 0.000 2.725 54 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.220 54 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.220 54 G C -0.299 174.619 174.900 0.030 0.000 1.357 54 G CA -0.361 44.754 45.100 0.024 0.000 0.866 54 G HN 0.278 nan 8.290 nan 0.000 0.548 55 N N 1.052 119.758 118.700 0.009 0.000 2.426 55 N HA 0.501 5.241 4.740 -0.001 0.000 0.257 55 N C 1.365 176.896 175.510 0.035 0.000 1.002 55 N CA 0.625 53.688 53.050 0.023 0.000 0.942 55 N CB 1.270 39.754 38.487 -0.005 0.000 1.112 55 N HN 1.145 nan 8.380 nan 0.000 0.499 56 A N 4.978 127.831 122.820 0.055 0.000 2.019 56 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 56 A C 1.946 179.582 177.584 0.088 0.000 1.164 56 A CA 0.961 53.033 52.037 0.058 0.000 0.644 56 A CB -0.057 18.977 19.000 0.057 0.000 0.805 56 A HN 0.653 nan 8.150 nan 0.000 0.449 57 R N -0.208 120.377 120.500 0.140 0.000 2.189 57 R HA -0.054 4.286 4.340 -0.001 0.000 0.223 57 R C 1.368 177.802 176.300 0.223 0.000 1.092 57 R CA 1.129 57.374 56.100 0.242 0.000 0.989 57 R CB -0.354 30.151 30.300 0.342 0.000 0.876 57 R HN 0.726 nan 8.270 nan 0.000 0.457 58 Q N 0.353 120.213 119.800 0.100 0.000 2.319 58 Q HA 0.045 4.384 4.340 -0.001 0.000 0.202 58 Q C -0.004 176.043 176.000 0.079 0.000 0.896 58 Q CA -0.286 55.528 55.803 0.018 0.000 0.942 58 Q CB 0.190 28.764 28.738 -0.273 0.000 1.083 58 Q HN 0.062 nan 8.270 nan 0.000 0.510 59 N N 1.361 120.080 118.700 0.032 0.000 2.402 59 N HA 0.032 4.772 4.740 -0.001 0.000 0.259 59 N C 0.013 175.496 175.510 -0.046 0.000 1.167 59 N CA 0.200 53.258 53.050 0.014 0.000 0.949 59 N CB 0.489 38.983 38.487 0.012 0.000 1.212 59 N HN 0.198 nan 8.380 nan 0.000 0.493 60 L N 2.291 123.478 121.223 -0.061 0.000 2.667 60 L HA 0.271 4.610 4.340 -0.001 0.000 0.232 60 L C 1.791 178.600 176.870 -0.103 0.000 1.138 60 L CA -0.065 54.673 54.840 -0.169 0.000 0.921 60 L CB -0.007 41.897 42.059 -0.259 0.000 1.180 60 L HN 0.498 nan 8.230 nan 0.000 0.487 61 A N -0.481 122.322 122.820 -0.028 0.000 1.903 61 A HA -0.034 4.285 4.320 -0.001 0.000 0.213 61 A C 1.469 179.095 177.584 0.070 0.000 1.185 61 A CA 0.900 52.950 52.037 0.023 0.000 0.628 61 A CB -0.215 18.809 19.000 0.040 0.000 0.830 61 A HN 0.265 nan 8.150 nan 0.000 0.446 62 T N -1.406 113.181 114.554 0.055 0.000 2.918 62 T HA 0.331 4.680 4.350 -0.001 0.000 0.302 62 T C 0.242 175.039 174.700 0.162 0.000 1.045 62 T CA -0.177 62.002 62.100 0.131 0.000 1.114 62 T CB 0.001 68.896 68.868 0.044 0.000 0.965 62 T HN 0.187 nan 8.240 nan 0.000 0.540 63 F N 1.628 121.532 119.950 -0.077 0.000 2.749 63 F HA 0.302 4.829 4.527 -0.001 0.000 0.300 63 F C 1.503 177.190 175.800 -0.188 0.000 1.103 63 F CA -0.835 57.103 58.000 -0.103 0.000 1.342 63 F CB -0.409 38.583 39.000 -0.013 0.000 1.098 63 F HN 0.436 nan 8.300 nan 0.000 0.586 64 C N 0.897 120.235 119.300 0.063 0.000 2.443 64 C HA 0.340 4.800 4.460 -0.001 0.000 0.369 64 C C 0.627 175.592 174.990 -0.041 0.000 1.241 64 C CA -1.195 57.819 59.018 -0.007 0.000 2.413 64 C CB 0.488 28.184 27.740 -0.072 0.000 2.451 64 C HN 0.151 nan 8.230 nan 0.000 0.595 65 Q N 1.559 121.344 119.800 -0.025 0.000 2.263 65 Q HA 0.092 4.432 4.340 -0.001 0.000 0.289 65 Q C 0.962 176.978 176.000 0.028 0.000 1.061 65 Q CA 0.709 56.516 55.803 0.006 0.000 0.927 65 Q CB 0.498 29.250 28.738 0.023 0.000 1.154 65 Q HN 0.970 nan 8.270 nan 0.000 0.378 66 T N -0.956 113.651 114.554 0.089 0.000 3.182 66 T HA 0.380 4.729 4.350 -0.001 0.000 0.277 66 T C -0.284 174.564 174.700 0.246 0.000 1.013 66 T CA -0.586 61.586 62.100 0.120 0.000 0.900 66 T CB -0.002 68.932 68.868 0.109 0.000 1.098 66 T HN 0.522 nan 8.240 nan 0.000 0.543 67 W N 1.566 122.887 121.300 0.035 0.000 3.372 67 W HA 0.537 5.196 4.660 -0.001 0.000 0.315 67 W C -2.375 174.173 176.519 0.048 0.000 1.223 67 W CA -0.676 56.708 57.345 0.065 0.000 1.202 67 W CB 1.460 30.965 29.460 0.075 0.000 1.367 67 W HN 0.094 nan 8.180 nan 0.000 0.531 68 D N 2.799 122.734 120.400 -0.776 0.000 2.732 68 D HA 0.242 4.881 4.640 -0.001 0.000 0.229 68 D C -0.596 174.972 176.300 -1.220 0.000 1.152 68 D CA -0.555 53.008 54.000 -0.729 0.000 0.854 68 D CB 1.783 42.277 40.800 -0.509 0.000 1.590 68 D HN 0.332 nan 8.370 nan 0.000 0.468 69 D N -0.157 119.778 120.400 -0.774 0.000 2.363 69 D HA -0.021 4.619 4.640 -0.001 0.000 0.240 69 D C 0.874 177.052 176.300 -0.202 0.000 1.236 69 D CA -0.298 53.399 54.000 -0.505 0.000 0.927 69 D CB 0.815 41.650 40.800 0.057 0.000 1.150 69 D HN 0.529 nan 8.370 nan 0.000 0.458 70 E N -0.301 119.841 120.200 -0.095 0.000 2.153 70 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 70 E C 1.249 177.796 176.600 -0.088 0.000 0.988 70 E CA 0.877 57.236 56.400 -0.067 0.000 0.811 70 E CB 0.024 29.697 29.700 -0.046 0.000 0.746 70 E HN 0.383 nan 8.360 nan 0.000 0.466 71 N N 0.106 118.709 118.700 -0.162 0.000 2.244 71 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 71 N C 1.834 177.095 175.510 -0.416 0.000 1.016 71 N CA 1.004 53.846 53.050 -0.346 0.000 0.866 71 N CB -0.119 37.992 38.487 -0.627 0.000 0.980 71 N HN 0.084 nan 8.380 nan 0.000 0.430 72 V N 1.529 121.226 119.914 -0.361 0.000 2.358 72 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 72 V C 2.128 178.073 176.094 -0.249 0.000 1.047 72 V CA 1.322 63.444 62.300 -0.295 0.000 1.035 72 V CB -0.611 31.072 31.823 -0.233 0.000 0.658 72 V HN 0.401 nan 8.190 nan 0.000 0.452 73 H N 0.713 119.648 119.070 -0.225 0.000 2.319 73 H HA -0.177 4.379 4.556 -0.001 0.000 0.299 73 H C 2.426 177.669 175.328 -0.142 0.000 1.092 73 H CA 1.992 57.935 56.048 -0.175 0.000 1.302 73 H CB 0.017 29.675 29.762 -0.174 0.000 1.373 73 H HN 0.443 nan 8.280 nan 0.000 0.497 74 K N 0.436 120.816 120.400 -0.034 0.000 2.026 74 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 74 K C 2.496 179.048 176.600 -0.079 0.000 1.048 74 K CA 0.854 57.105 56.287 -0.059 0.000 0.929 74 K CB -0.098 32.356 32.500 -0.077 0.000 0.713 74 K HN 0.128 nan 8.250 nan 0.000 0.439 75 L N 0.444 121.593 121.223 -0.124 0.000 2.083 75 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 75 L C 2.573 179.396 176.870 -0.078 0.000 1.083 75 L CA 0.785 55.563 54.840 -0.103 0.000 0.752 75 L CB -0.302 41.674 42.059 -0.139 0.000 0.899 75 L HN 0.261 nan 8.230 nan 0.000 0.433 76 M N -0.635 118.905 119.600 -0.100 0.000 2.132 76 M HA -0.219 4.260 4.480 -0.001 0.000 0.263 76 M C 1.919 178.179 176.300 -0.066 0.000 1.065 76 M CA 1.689 56.934 55.300 -0.092 0.000 1.122 76 M CB -1.037 31.483 32.600 -0.134 0.000 1.365 76 M HN 0.215 nan 8.290 nan 0.000 0.411 77 D N 0.303 120.671 120.400 -0.055 0.000 2.117 77 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 77 D C 1.831 178.114 176.300 -0.029 0.000 0.987 77 D CA 0.890 54.869 54.000 -0.035 0.000 0.829 77 D CB 0.143 40.930 40.800 -0.022 0.000 0.961 77 D HN 0.058 nan 8.370 nan 0.000 0.460 78 L N 0.161 121.367 121.223 -0.029 0.000 2.187 78 L HA -0.028 4.311 4.340 -0.001 0.000 0.213 78 L C 1.914 178.776 176.870 -0.013 0.000 1.100 78 L CA 1.446 56.277 54.840 -0.016 0.000 0.765 78 L CB -0.617 41.434 42.059 -0.015 0.000 0.904 78 L HN 0.019 nan 8.230 nan 0.000 0.437 79 S N -1.486 114.197 115.700 -0.027 0.000 2.554 79 S HA 0.182 4.651 4.470 -0.001 0.000 0.226 79 S C 1.769 176.336 174.600 -0.055 0.000 0.980 79 S CA -0.296 57.882 58.200 -0.037 0.000 0.939 79 S CB 0.204 63.384 63.200 -0.034 0.000 0.832 79 S HN 0.325 nan 8.310 nan 0.000 0.486 80 I N 2.145 122.689 120.570 -0.044 0.000 2.399 80 I HA -0.211 3.958 4.170 -0.001 0.000 0.254 80 I C 0.766 176.852 176.117 -0.051 0.000 1.146 80 I CA 1.211 62.484 61.300 -0.045 0.000 1.412 80 I CB 0.111 38.093 38.000 -0.031 0.000 1.076 80 I HN 0.209 nan 8.210 nan 0.000 0.432 81 N N 0.777 119.445 118.700 -0.053 0.000 2.203 81 N HA 0.114 4.853 4.740 -0.001 0.000 0.207 81 N C -0.326 175.078 175.510 -0.177 0.000 1.130 81 N CA 0.134 53.148 53.050 -0.059 0.000 0.861 81 N CB 0.372 38.862 38.487 0.005 0.000 1.005 81 N HN 0.294 nan 8.380 nan 0.000 0.507 82 K N 1.506 121.748 120.400 -0.262 0.000 2.276 82 K HA 0.164 4.483 4.320 -0.001 0.000 0.285 82 K C -0.256 175.990 176.600 -0.589 0.000 1.062 82 K CA -0.404 55.517 56.287 -0.610 0.000 0.918 82 K CB 0.725 33.038 32.500 -0.311 0.000 1.055 82 K HN -0.128 nan 8.250 nan 0.000 0.477 83 N N 2.913 121.049 118.700 -0.941 0.000 2.439 83 N HA -0.001 4.738 4.740 -0.001 0.000 0.249 83 N C 0.290 175.698 175.510 -0.169 0.000 1.003 83 N CA -0.401 52.437 53.050 -0.354 0.000 0.942 83 N CB 0.429 38.824 38.487 -0.153 0.000 1.115 83 N HN 0.663 nan 8.380 nan 0.000 0.505 84 W N 4.764 125.932 121.300 -0.220 0.000 2.325 84 W HA -0.168 4.491 4.660 -0.000 0.000 0.299 84 W C 1.466 177.888 176.519 -0.161 0.000 1.215 84 W CA 0.853 58.098 57.345 -0.166 0.000 1.244 84 W CB -0.011 29.355 29.460 -0.157 0.000 1.140 84 W HN 0.622 nan 8.180 nan 0.000 0.523 85 I N 0.477 120.992 120.570 -0.092 0.000 3.059 85 I HA -0.080 4.089 4.170 -0.001 0.000 0.270 85 I C 0.243 176.148 176.117 -0.353 0.000 1.238 85 I CA 1.036 62.105 61.300 -0.385 0.000 1.478 85 I CB -0.413 37.216 38.000 -0.618 0.000 1.097 85 I HN -0.259 nan 8.210 nan 0.000 0.455 86 D N 1.369 121.685 120.400 -0.139 0.000 2.558 86 D HA 0.058 4.698 4.640 -0.001 0.000 0.221 86 D C 1.289 177.612 176.300 0.039 0.000 1.143 86 D CA 0.008 54.021 54.000 0.021 0.000 1.010 86 D CB 0.412 41.353 40.800 0.235 0.000 1.068 86 D HN 0.149 nan 8.370 nan 0.000 0.511 87 K N 0.791 121.148 120.400 -0.072 0.000 2.097 87 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 87 K C 1.690 178.396 176.600 0.177 0.000 1.049 87 K CA 0.769 57.029 56.287 -0.046 0.000 0.933 87 K CB 0.167 32.550 32.500 -0.195 0.000 0.717 87 K HN 0.216 nan 8.250 nan 0.000 0.442 88 E N 1.535 121.818 120.200 0.138 0.000 2.106 88 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 88 E C 1.542 178.141 176.600 -0.002 0.000 0.984 88 E CA 1.272 57.724 56.400 0.087 0.000 0.806 88 E CB 0.149 29.874 29.700 0.043 0.000 0.750 88 E HN 0.386 nan 8.360 nan 0.000 0.458 89 E N -1.449 118.726 120.200 -0.042 0.000 2.230 89 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 89 E C -0.193 176.092 176.600 -0.525 0.000 0.987 89 E CA 0.450 56.689 56.400 -0.269 0.000 0.841 89 E CB 0.215 29.734 29.700 -0.302 0.000 0.783 89 E HN 0.305 nan 8.360 nan 0.000 0.481 90 Y N 0.140 120.446 120.300 0.010 0.000 2.562 90 Y HA 0.209 4.758 4.550 -0.000 0.000 0.363 90 Y C -1.867 174.052 175.900 0.031 0.000 0.991 90 Y CA -2.134 55.972 58.100 0.010 0.000 1.121 90 Y CB 0.876 39.332 38.460 -0.006 0.000 1.159 90 Y HN 0.041 nan 8.280 nan 0.000 0.651 91 P HA -0.178 nan 4.420 nan 0.000 0.219 91 P C 1.376 178.794 177.300 0.197 0.000 1.150 91 P CA 1.218 64.450 63.100 0.220 0.000 0.814 91 P CB 0.695 32.447 31.700 0.086 0.000 0.787 92 Q N 0.253 120.126 119.800 0.121 0.000 2.137 92 Q HA -0.001 4.339 4.340 -0.001 0.000 0.198 92 Q C 2.376 178.415 176.000 0.065 0.000 0.960 92 Q CA 1.412 57.270 55.803 0.091 0.000 0.847 92 Q CB -0.940 27.842 28.738 0.072 0.000 0.915 92 Q HN 0.036 nan 8.270 nan 0.000 0.448 93 S N 0.250 115.997 115.700 0.078 0.000 2.365 93 S HA -0.224 4.246 4.470 -0.001 0.000 0.225 93 S C 1.896 176.485 174.600 -0.019 0.000 1.039 93 S CA 1.178 59.405 58.200 0.045 0.000 1.033 93 S CB -0.636 62.600 63.200 0.060 0.000 0.887 93 S HN 0.604 nan 8.310 nan 0.000 0.447 94 A N 1.491 124.278 122.820 -0.055 0.000 1.908 94 A HA 0.020 4.340 4.320 -0.001 0.000 0.218 94 A C 2.366 179.853 177.584 -0.161 0.000 1.181 94 A CA 1.893 53.803 52.037 -0.212 0.000 0.627 94 A CB -1.146 17.670 19.000 -0.307 0.000 0.818 94 A HN 0.541 nan 8.150 nan 0.000 0.445 95 A N -0.221 122.586 122.820 -0.022 0.000 1.902 95 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 95 A C 2.112 179.650 177.584 -0.077 0.000 1.181 95 A CA 1.519 53.558 52.037 0.003 0.000 0.623 95 A CB -0.616 18.433 19.000 0.083 0.000 0.818 95 A HN 0.496 nan 8.150 nan 0.000 0.443 96 I N -0.160 120.340 120.570 -0.116 0.000 2.208 96 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 96 I C 2.252 178.271 176.117 -0.163 0.000 1.097 96 I CA 1.891 63.025 61.300 -0.278 0.000 1.363 96 I CB -0.384 37.465 38.000 -0.252 0.000 1.051 96 I HN 0.472 nan 8.210 nan 0.000 0.413 97 D N 1.048 121.444 120.400 -0.007 0.000 2.104 97 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 97 D C 2.208 178.605 176.300 0.162 0.000 0.994 97 D CA 1.478 55.580 54.000 0.170 0.000 0.830 97 D CB -0.065 40.835 40.800 0.167 0.000 0.959 97 D HN 0.256 nan 8.370 nan 0.000 0.452 98 L N -0.243 121.003 121.223 0.038 0.000 2.093 98 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 98 L C 2.745 179.632 176.870 0.028 0.000 1.085 98 L CA 0.946 55.807 54.840 0.036 0.000 0.755 98 L CB -0.408 41.639 42.059 -0.020 0.000 0.904 98 L HN 0.055 nan 8.230 nan 0.000 0.435 99 R N -0.780 119.706 120.500 -0.023 0.000 2.091 99 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 99 R C 2.415 178.742 176.300 0.045 0.000 1.136 99 R CA 1.688 57.781 56.100 -0.012 0.000 0.959 99 R CB -0.897 29.334 30.300 -0.113 0.000 0.856 99 R HN 0.390 nan 8.270 nan 0.000 0.437 100 C N 0.306 119.639 119.300 0.054 0.000 2.413 100 C HA -0.079 4.380 4.460 -0.001 0.000 0.276 100 C C 2.774 177.644 174.990 -0.200 0.000 1.248 100 C CA 0.509 59.552 59.018 0.042 0.000 1.742 100 C CB -0.699 27.081 27.740 0.067 0.000 2.017 100 C HN 0.307 nan 8.230 nan 0.000 0.481 101 V N 1.882 121.762 119.914 -0.057 0.000 2.287 101 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 101 V C 2.238 178.282 176.094 -0.084 0.000 1.053 101 V CA 2.208 64.494 62.300 -0.024 0.000 1.027 101 V CB -0.727 31.195 31.823 0.164 0.000 0.646 101 V HN 0.534 nan 8.190 nan 0.000 0.447 102 N N -0.076 118.599 118.700 -0.042 0.000 2.084 102 N HA -0.124 4.615 4.740 -0.001 0.000 0.190 102 N C 1.830 177.266 175.510 -0.122 0.000 1.030 102 N CA 1.707 54.725 53.050 -0.054 0.000 0.849 102 N CB -0.378 38.100 38.487 -0.016 0.000 1.012 102 N HN 0.443 nan 8.380 nan 0.000 0.423 103 M N 0.008 119.531 119.600 -0.129 0.000 2.159 103 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 103 M C 2.009 178.055 176.300 -0.422 0.000 1.063 103 M CA 0.997 56.164 55.300 -0.223 0.000 1.110 103 M CB -0.133 32.384 32.600 -0.138 0.000 1.374 103 M HN -0.084 nan 8.290 nan 0.000 0.411 104 V N 0.244 119.855 119.914 -0.505 0.000 2.379 104 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 104 V C 2.638 178.265 176.094 -0.778 0.000 1.044 104 V CA 1.832 63.640 62.300 -0.820 0.000 1.036 104 V CB -1.158 30.076 31.823 -0.982 0.000 0.664 104 V HN 0.491 nan 8.190 nan 0.000 0.453 105 A N 0.380 122.961 122.820 -0.398 0.000 1.902 105 A HA -0.315 4.005 4.320 -0.001 0.000 0.217 105 A C 2.046 179.542 177.584 -0.147 0.000 1.181 105 A CA 2.276 54.220 52.037 -0.155 0.000 0.623 105 A CB -0.734 18.222 19.000 -0.074 0.000 0.818 105 A HN 0.606 nan 8.150 nan 0.000 0.443 106 D N -0.655 119.617 120.400 -0.213 0.000 2.117 106 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 106 D C 1.734 177.843 176.300 -0.318 0.000 0.987 106 D CA 1.301 55.174 54.000 -0.212 0.000 0.829 106 D CB -0.226 40.460 40.800 -0.190 0.000 0.961 106 D HN 0.251 nan 8.370 nan 0.000 0.460 107 L N -0.497 120.482 121.223 -0.408 0.000 2.131 107 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 107 L C 1.145 177.843 176.870 -0.286 0.000 1.092 107 L CA 1.188 55.764 54.840 -0.438 0.000 0.759 107 L CB -0.323 41.402 42.059 -0.556 0.000 0.903 107 L HN 0.240 nan 8.230 nan 0.000 0.435 108 W N -0.544 120.565 121.300 -0.317 0.000 3.330 108 W HA 0.230 4.889 4.660 -0.001 0.000 0.348 108 W C 0.499 176.920 176.519 -0.164 0.000 1.205 108 W CA -0.175 56.969 57.345 -0.335 0.000 1.841 108 W CB -1.438 27.838 29.460 -0.306 0.000 1.084 108 W HN 0.409 nan 8.180 nan 0.000 0.665 109 H N -1.337 117.771 119.070 0.064 0.000 2.839 109 H HA -0.089 4.466 4.556 -0.001 0.000 0.298 109 H C 0.901 176.292 175.328 0.105 0.000 1.224 109 H CA 0.327 56.389 56.048 0.024 0.000 1.144 109 H CB -1.418 28.304 29.762 -0.067 0.000 1.372 109 H HN 0.073 nan 8.280 nan 0.000 0.408 110 A N 0.882 123.815 122.820 0.188 0.000 2.462 110 A HA 0.400 4.719 4.320 -0.001 0.000 0.243 110 A C -1.548 175.984 177.584 -0.087 0.000 1.076 110 A CA -1.034 50.946 52.037 -0.095 0.000 0.773 110 A CB 0.224 19.066 19.000 -0.263 0.000 1.010 110 A HN 0.167 nan 8.150 nan 0.000 0.493 111 P HA 0.172 nan 4.420 nan 0.000 0.264 111 P C -0.043 177.218 177.300 -0.065 0.000 1.183 111 P CA 0.581 63.636 63.100 -0.074 0.000 0.763 111 P CB 0.316 31.966 31.700 -0.085 0.000 0.807 112 A N 6.049 128.847 122.820 -0.037 0.000 2.561 112 A HA 0.212 4.531 4.320 -0.001 0.000 0.251 112 A C -1.434 176.131 177.584 -0.031 0.000 1.062 112 A CA -0.661 51.358 52.037 -0.030 0.000 0.761 112 A CB -1.183 17.806 19.000 -0.018 0.000 0.986 112 A HN 0.428 nan 8.150 nan 0.000 0.510 113 P HA 0.192 nan 4.420 nan 0.000 0.275 113 P C 0.352 177.644 177.300 -0.013 0.000 1.227 113 P CA -0.338 62.748 63.100 -0.023 0.000 0.781 113 P CB 1.064 32.753 31.700 -0.017 0.000 0.906 114 K N 1.849 122.242 120.400 -0.011 0.000 1.978 114 K HA -0.169 4.151 4.320 -0.001 0.000 0.214 114 K C 1.429 178.028 176.600 -0.002 0.000 1.049 114 K CA 2.111 58.394 56.287 -0.007 0.000 0.939 114 K CB -0.344 32.152 32.500 -0.007 0.000 0.721 114 K HN 0.578 nan 8.250 nan 0.000 0.441 115 N N -0.179 118.522 118.700 0.001 0.000 2.421 115 N HA 0.040 4.780 4.740 -0.001 0.000 0.201 115 N C 0.650 176.165 175.510 0.009 0.000 1.198 115 N CA 0.806 53.859 53.050 0.006 0.000 0.838 115 N CB 0.419 38.911 38.487 0.008 0.000 1.011 115 N HN 0.375 nan 8.380 nan 0.000 0.463 116 G N -0.744 108.060 108.800 0.006 0.000 2.148 116 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.254 116 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.254 116 G C -0.260 174.647 174.900 0.012 0.000 0.981 116 G CA 0.481 45.585 45.100 0.008 0.000 0.670 116 G HN 0.679 nan 8.290 nan 0.000 0.528 117 Q N 0.165 119.974 119.800 0.014 0.000 2.309 117 Q HA 0.757 5.097 4.340 -0.001 0.000 0.270 117 Q C 0.223 176.238 176.000 0.025 0.000 1.023 117 Q CA 0.353 56.169 55.803 0.023 0.000 0.758 117 Q CB 1.251 30.007 28.738 0.030 0.000 1.247 117 Q HN 1.153 nan 8.270 nan 0.000 0.455 118 A N 2.761 125.597 122.820 0.025 0.000 2.448 118 A HA 0.454 4.773 4.320 -0.001 0.000 0.239 118 A C -0.489 177.147 177.584 0.088 0.000 1.080 118 A CA -0.338 51.719 52.037 0.033 0.000 0.779 118 A CB 0.496 19.504 19.000 0.013 0.000 1.026 118 A HN 0.595 nan 8.150 nan 0.000 0.499 119 V N 1.608 121.594 119.914 0.119 0.000 2.364 119 V HA 0.668 4.788 4.120 -0.001 0.000 0.272 119 V C 0.780 177.120 176.094 0.410 0.000 1.036 119 V CA 0.827 63.254 62.300 0.212 0.000 0.880 119 V CB 0.039 31.970 31.823 0.181 0.000 0.991 119 V HN 1.564 nan 8.190 nan 0.000 0.460 120 G N 2.967 112.051 108.800 0.473 0.000 2.313 120 G HA2 0.525 4.484 3.960 -0.001 0.000 0.296 120 G HA3 0.525 4.484 3.960 -0.001 0.000 0.296 120 G C -1.047 174.175 174.900 0.537 0.000 1.356 120 G CA 0.077 45.549 45.100 0.620 0.000 0.833 120 G HN 0.754 nan 8.290 nan 0.000 0.552 121 T N -0.613 114.277 114.554 0.561 0.000 2.853 121 T HA 0.507 4.857 4.350 -0.001 0.000 0.311 121 T C -0.829 174.114 174.700 0.404 0.000 1.307 121 T CA -0.598 61.799 62.100 0.495 0.000 1.019 121 T CB 1.658 70.807 68.868 0.469 0.000 1.264 121 T HN 0.794 nan 8.240 nan 0.000 0.497 122 N N 1.434 120.293 118.700 0.264 0.000 2.508 122 N HA 0.366 5.106 4.740 -0.001 0.000 0.264 122 N C -0.148 175.076 175.510 -0.477 0.000 1.216 122 N CA 0.315 53.113 53.050 -0.421 0.000 0.943 122 N CB 0.997 39.181 38.487 -0.505 0.000 1.113 122 N HN 0.850 nan 8.380 nan 0.000 0.447 123 T N -0.164 114.021 114.554 -0.614 0.000 2.804 123 T HA 0.364 4.713 4.350 -0.001 0.000 0.290 123 T C 1.458 175.837 174.700 -0.536 0.000 1.099 123 T CA -0.819 60.969 62.100 -0.521 0.000 1.011 123 T CB 0.737 69.425 68.868 -0.299 0.000 1.291 123 T HN 0.268 nan 8.240 nan 0.000 0.523 124 I N 0.825 121.166 120.570 -0.382 0.000 2.676 124 I HA 0.247 4.417 4.170 -0.001 0.000 0.259 124 I C 1.406 177.435 176.117 -0.146 0.000 1.194 124 I CA 1.485 62.627 61.300 -0.264 0.000 1.473 124 I CB -1.002 36.890 38.000 -0.181 0.000 1.096 124 I HN 1.024 nan 8.210 nan 0.000 0.443 125 G N -1.456 107.241 108.800 -0.172 0.000 2.349 125 G HA2 0.144 4.103 3.960 -0.001 0.000 0.294 125 G HA3 0.144 4.103 3.960 -0.001 0.000 0.294 125 G C 0.142 174.972 174.900 -0.117 0.000 1.380 125 G CA -0.047 44.986 45.100 -0.112 0.000 0.811 125 G HN -0.167 nan 8.290 nan 0.000 0.519 126 S N -0.572 115.088 115.700 -0.066 0.000 2.423 126 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 126 S C 2.535 177.070 174.600 -0.108 0.000 1.014 126 S CA 1.800 59.976 58.200 -0.039 0.000 0.965 126 S CB -0.164 63.048 63.200 0.020 0.000 0.785 126 S HN 0.696 nan 8.310 nan 0.000 0.495 127 S N 1.383 117.020 115.700 -0.105 0.000 2.344 127 S HA -0.183 4.287 4.470 -0.001 0.000 0.217 127 S C 1.934 176.437 174.600 -0.163 0.000 1.033 127 S CA 1.688 59.798 58.200 -0.151 0.000 1.017 127 S CB -0.467 62.684 63.200 -0.081 0.000 0.941 127 S HN 0.655 nan 8.310 nan 0.000 0.430 128 E N 0.359 120.491 120.200 -0.113 0.000 2.097 128 E HA -0.184 4.166 4.350 -0.001 0.000 0.196 128 E C 2.079 178.575 176.600 -0.173 0.000 1.000 128 E CA 1.230 57.558 56.400 -0.119 0.000 0.804 128 E CB -0.441 29.186 29.700 -0.122 0.000 0.740 128 E HN 0.577 nan 8.360 nan 0.000 0.454 129 A N 0.473 123.199 122.820 -0.157 0.000 1.902 129 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 129 A C 2.511 179.981 177.584 -0.189 0.000 1.181 129 A CA 1.468 53.431 52.037 -0.124 0.000 0.623 129 A CB -0.966 18.013 19.000 -0.034 0.000 0.818 129 A HN 0.551 nan 8.150 nan 0.000 0.443 130 C N -1.185 117.936 119.300 -0.297 0.000 2.413 130 C HA -0.135 4.325 4.460 -0.001 0.000 0.276 130 C C 2.843 177.368 174.990 -0.775 0.000 1.248 130 C CA 1.490 60.124 59.018 -0.640 0.000 1.742 130 C CB -1.329 25.767 27.740 -1.074 0.000 2.017 130 C HN 0.658 nan 8.230 nan 0.000 0.481 131 M N 0.110 119.396 119.600 -0.524 0.000 2.159 131 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 131 M C 2.031 178.093 176.300 -0.396 0.000 1.063 131 M CA 1.632 56.675 55.300 -0.428 0.000 1.110 131 M CB -0.329 32.187 32.600 -0.141 0.000 1.374 131 M HN 0.364 nan 8.290 nan 0.000 0.411 132 L N -1.122 119.924 121.223 -0.295 0.000 2.027 132 L HA -0.088 4.251 4.340 -0.001 0.000 0.206 132 L C 2.652 179.659 176.870 0.227 0.000 1.074 132 L CA 1.331 56.056 54.840 -0.191 0.000 0.745 132 L CB -1.448 40.402 42.059 -0.348 0.000 0.898 132 L HN 0.406 nan 8.230 nan 0.000 0.433 133 G N -0.140 108.684 108.800 0.040 0.000 2.442 133 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 133 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 133 G C 1.570 176.456 174.900 -0.023 0.000 1.141 133 G CA 0.811 45.931 45.100 0.033 0.000 0.763 133 G HN 0.491 nan 8.290 nan 0.000 0.554 134 G N 0.429 109.033 108.800 -0.327 0.000 2.394 134 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.215 134 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.215 134 G C 1.879 176.789 174.900 0.016 0.000 1.165 134 G CA 0.804 45.577 45.100 -0.546 0.000 0.784 134 G HN 0.388 nan 8.290 nan 0.000 0.535 135 M N 0.809 120.463 119.600 0.089 0.000 2.086 135 M HA -0.043 4.437 4.480 -0.001 0.000 0.261 135 M C 3.060 179.615 176.300 0.425 0.000 1.067 135 M CA 1.450 56.922 55.300 0.286 0.000 1.116 135 M CB -0.244 32.411 32.600 0.091 0.000 1.348 135 M HN 0.331 nan 8.290 nan 0.000 0.407 136 A N 0.166 123.216 122.820 0.383 0.000 1.908 136 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 136 A C 2.107 179.934 177.584 0.404 0.000 1.181 136 A CA 1.652 53.909 52.037 0.368 0.000 0.627 136 A CB -0.629 18.653 19.000 0.471 0.000 0.818 136 A HN 0.467 nan 8.150 nan 0.000 0.445 137 M N -0.967 118.856 119.600 0.371 0.000 2.065 137 M HA -0.198 4.281 4.480 -0.001 0.000 0.259 137 M C 2.357 178.888 176.300 0.385 0.000 1.069 137 M CA 2.221 57.716 55.300 0.325 0.000 1.110 137 M CB -0.374 32.356 32.600 0.215 0.000 1.328 137 M HN 0.480 nan 8.290 nan 0.000 0.405 138 K N -0.204 120.459 120.400 0.438 0.000 2.063 138 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 138 K C 1.996 178.884 176.600 0.479 0.000 1.048 138 K CA 1.435 57.991 56.287 0.449 0.000 0.928 138 K CB -0.114 32.657 32.500 0.452 0.000 0.713 138 K HN 0.448 nan 8.250 nan 0.000 0.442 139 W N 1.196 122.655 121.300 0.265 0.000 2.379 139 W HA -0.110 4.550 4.660 -0.001 0.000 0.307 139 W C 2.133 178.756 176.519 0.175 0.000 1.200 139 W CA 0.900 58.363 57.345 0.197 0.000 1.297 139 W CB -0.145 29.388 29.460 0.121 0.000 1.140 139 W HN 0.175 nan 8.180 nan 0.000 0.507 140 R N -0.859 119.879 120.500 0.397 0.000 2.091 140 R HA -0.235 4.104 4.340 -0.001 0.000 0.238 140 R C 1.983 178.436 176.300 0.255 0.000 1.136 140 R CA 2.116 58.380 56.100 0.273 0.000 0.959 140 R CB -1.172 29.284 30.300 0.261 0.000 0.856 140 R HN 0.250 nan 8.270 nan 0.000 0.437 141 W N 1.710 123.085 121.300 0.125 0.000 2.379 141 W HA -0.122 4.538 4.660 -0.001 0.000 0.307 141 W C 2.132 178.676 176.519 0.042 0.000 1.200 141 W CA 1.130 58.526 57.345 0.085 0.000 1.297 141 W CB -0.163 29.354 29.460 0.095 0.000 1.140 141 W HN -0.137 nan 8.180 nan 0.000 0.507 142 R N 0.456 120.979 120.500 0.038 0.000 2.096 142 R HA -0.209 4.130 4.340 -0.001 0.000 0.240 142 R C 2.362 178.505 176.300 -0.260 0.000 1.139 142 R CA 2.305 58.243 56.100 -0.270 0.000 0.952 142 R CB -0.445 29.755 30.300 -0.167 0.000 0.854 142 R HN 0.181 nan 8.270 nan 0.000 0.436 143 K N -0.156 120.183 120.400 -0.103 0.000 2.063 143 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 143 K C 2.206 178.742 176.600 -0.106 0.000 1.048 143 K CA 1.263 57.508 56.287 -0.069 0.000 0.928 143 K CB -0.108 32.401 32.500 0.015 0.000 0.713 143 K HN 0.172 nan 8.250 nan 0.000 0.442 144 R N -0.013 120.415 120.500 -0.120 0.000 2.075 144 R HA -0.002 4.337 4.340 -0.001 0.000 0.232 144 R C 2.302 178.476 176.300 -0.211 0.000 1.126 144 R CA 1.094 57.120 56.100 -0.123 0.000 0.963 144 R CB -0.058 30.200 30.300 -0.070 0.000 0.858 144 R HN 0.154 nan 8.270 nan 0.000 0.435 145 M N 0.256 119.618 119.600 -0.397 0.000 2.254 145 M HA -0.091 4.388 4.480 -0.001 0.000 0.265 145 M C 1.702 177.840 176.300 -0.270 0.000 1.066 145 M CA 1.531 56.572 55.300 -0.430 0.000 1.123 145 M CB -0.575 31.542 32.600 -0.805 0.000 1.388 145 M HN 0.137 nan 8.290 nan 0.000 0.425 146 E N 0.538 120.596 120.200 -0.236 0.000 2.047 146 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 146 E C 2.081 178.618 176.600 -0.105 0.000 0.987 146 E CA 1.215 57.525 56.400 -0.151 0.000 0.799 146 E CB -0.148 29.475 29.700 -0.127 0.000 0.752 146 E HN 0.488 nan 8.360 nan 0.000 0.449 147 A N 1.006 123.769 122.820 -0.095 0.000 2.032 147 A HA -0.155 4.164 4.320 -0.001 0.000 0.221 147 A C 2.133 179.679 177.584 -0.063 0.000 1.165 147 A CA 1.786 53.783 52.037 -0.066 0.000 0.645 147 A CB -0.383 18.585 19.000 -0.052 0.000 0.807 147 A HN 0.280 nan 8.150 nan 0.000 0.453 148 A N -2.151 120.621 122.820 -0.081 0.000 2.390 148 A HA 0.465 4.784 4.320 -0.001 0.000 0.232 148 A C 1.610 179.156 177.584 -0.064 0.000 1.233 148 A CA 0.987 52.984 52.037 -0.067 0.000 0.907 148 A CB -0.725 18.232 19.000 -0.071 0.000 0.967 148 A HN 1.849 nan 8.150 nan 0.000 0.512 149 G N 0.416 109.173 108.800 -0.072 0.000 2.283 149 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.280 149 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.280 149 G C 0.090 174.953 174.900 -0.062 0.000 1.029 149 G CA 0.672 45.735 45.100 -0.062 0.000 0.840 149 G HN 0.451 nan 8.290 nan 0.000 0.505 150 K N 0.057 120.405 120.400 -0.087 0.000 2.087 150 K HA 0.481 4.801 4.320 -0.001 0.000 0.255 150 K C -2.211 174.334 176.600 -0.092 0.000 0.988 150 K CA -1.749 54.492 56.287 -0.076 0.000 0.915 150 K CB 1.184 33.633 32.500 -0.086 0.000 1.043 150 K HN 0.055 nan 8.250 nan 0.000 0.457 151 P HA 0.121 nan 4.420 nan 0.000 0.274 151 P C 0.103 177.379 177.300 -0.039 0.000 1.231 151 P CA -0.205 62.876 63.100 -0.031 0.000 0.790 151 P CB 0.431 32.140 31.700 0.016 0.000 0.951 152 T N -3.907 110.632 114.554 -0.026 0.000 3.252 152 T HA 0.090 4.439 4.350 -0.001 0.000 0.286 152 T C 0.499 175.358 174.700 0.266 0.000 1.013 152 T CA -0.297 61.815 62.100 0.021 0.000 0.914 152 T CB -0.574 68.189 68.868 -0.175 0.000 1.131 152 T HN 0.398 nan 8.240 nan 0.000 0.529 153 D N 0.821 121.337 120.400 0.193 0.000 2.350 153 D HA 0.010 4.649 4.640 -0.001 0.000 0.213 153 D C 0.587 176.971 176.300 0.141 0.000 1.031 153 D CA -0.117 53.968 54.000 0.142 0.000 0.861 153 D CB 0.224 41.071 40.800 0.079 0.000 0.926 153 D HN 0.241 nan 8.370 nan 0.000 0.520 154 K N 1.789 122.305 120.400 0.193 0.000 3.163 154 K HA 0.272 4.592 4.320 -0.001 0.000 0.186 154 K C -2.625 173.986 176.600 0.019 0.000 1.111 154 K CA -1.396 54.953 56.287 0.104 0.000 0.918 154 K CB 1.764 34.319 32.500 0.091 0.000 1.059 154 K HN 0.189 nan 8.250 nan 0.000 0.558 155 P HA -0.012 nan 4.420 nan 0.000 0.268 155 P C -0.575 176.540 177.300 -0.308 0.000 1.205 155 P CA -0.035 62.718 63.100 -0.577 0.000 0.771 155 P CB 0.503 31.833 31.700 -0.617 0.000 0.858 156 N N 1.848 120.350 118.700 -0.330 0.000 2.469 156 N HA 0.661 5.401 4.740 -0.001 0.000 0.286 156 N C -1.492 173.921 175.510 -0.161 0.000 1.275 156 N CA -1.048 51.898 53.050 -0.173 0.000 0.790 156 N CB 1.475 39.899 38.487 -0.105 0.000 1.446 156 N HN 0.321 nan 8.380 nan 0.000 0.501 157 L N 0.967 122.139 121.223 -0.084 0.000 2.438 157 L HA 0.597 4.936 4.340 -0.001 0.000 0.270 157 L C -1.506 175.306 176.870 -0.097 0.000 0.972 157 L CA -1.044 53.753 54.840 -0.072 0.000 0.831 157 L CB 1.755 43.828 42.059 0.025 0.000 1.273 157 L HN 0.464 nan 8.230 nan 0.000 0.405 158 V N 3.916 123.758 119.914 -0.120 0.000 2.427 158 V HA 0.573 4.692 4.120 -0.001 0.000 0.286 158 V C 0.052 176.057 176.094 -0.149 0.000 1.034 158 V CA -0.337 61.892 62.300 -0.119 0.000 0.893 158 V CB 1.260 33.016 31.823 -0.111 0.000 0.982 158 V HN 0.972 nan 8.190 nan 0.000 0.452 159 C N 2.375 121.598 119.300 -0.129 0.000 3.321 159 C HA 0.946 5.405 4.460 -0.001 0.000 0.329 159 C C 0.525 175.476 174.990 -0.064 0.000 1.394 159 C CA -0.117 58.816 59.018 -0.141 0.000 1.291 159 C CB 1.130 28.727 27.740 -0.237 0.000 1.606 159 C HN 0.989 nan 8.230 nan 0.000 0.463 160 G N -0.218 108.564 108.800 -0.030 0.000 2.773 160 G HA2 0.729 4.689 3.960 -0.001 0.000 0.186 160 G HA3 0.729 4.689 3.960 -0.001 0.000 0.186 160 G C -2.444 172.505 174.900 0.081 0.000 1.411 160 G CA -0.739 44.384 45.100 0.037 0.000 1.054 160 G HN 0.808 nan 8.290 nan 0.000 0.579 161 P HA 0.167 nan 4.420 nan 0.000 0.241 161 P C 0.365 177.868 177.300 0.338 0.000 1.760 161 P CA -0.166 63.053 63.100 0.198 0.000 1.081 161 P CB -0.155 31.660 31.700 0.191 0.000 1.975 162 V N -0.307 119.781 119.914 0.291 0.000 3.003 162 V HA 0.234 4.353 4.120 -0.001 0.000 0.305 162 V C 0.712 177.034 176.094 0.380 0.000 1.078 162 V CA -0.760 61.731 62.300 0.319 0.000 1.083 162 V CB 0.475 32.486 31.823 0.313 0.000 1.039 162 V HN 0.252 nan 8.190 nan 0.000 0.481 163 Q N 0.884 120.853 119.800 0.281 0.000 2.432 163 Q HA 0.089 4.428 4.340 -0.001 0.000 0.264 163 Q C 0.838 176.950 176.000 0.187 0.000 1.035 163 Q CA -0.005 55.875 55.803 0.128 0.000 0.908 163 Q CB 0.961 29.704 28.738 0.009 0.000 1.280 163 Q HN 0.899 nan 8.270 nan 0.000 0.455 164 I N 3.169 123.768 120.570 0.048 0.000 2.530 164 I HA -0.300 3.869 4.170 -0.001 0.000 0.257 164 I C 2.262 178.423 176.117 0.072 0.000 1.179 164 I CA 1.424 62.727 61.300 0.005 0.000 1.440 164 I CB -0.459 37.502 38.000 -0.064 0.000 1.087 164 I HN 0.836 nan 8.210 nan 0.000 0.440 165 C N -1.213 118.090 119.300 0.005 0.000 2.411 165 C HA -0.157 4.302 4.460 -0.001 0.000 0.279 165 C C 2.446 177.394 174.990 -0.071 0.000 1.288 165 C CA 0.177 59.137 59.018 -0.097 0.000 1.764 165 C CB -2.198 25.393 27.740 -0.249 0.000 1.974 165 C HN 0.672 nan 8.230 nan 0.000 0.498 166 W N 0.250 121.646 121.300 0.161 0.000 2.436 166 W HA 0.043 4.703 4.660 -0.001 0.000 0.284 166 W C 2.922 179.574 176.519 0.221 0.000 1.225 166 W CA 1.251 58.711 57.345 0.192 0.000 1.271 166 W CB -0.605 28.938 29.460 0.137 0.000 1.114 166 W HN 0.498 nan 8.180 nan 0.000 0.559 167 H N 0.401 119.619 119.070 0.247 0.000 2.389 167 H HA -0.083 4.472 4.556 -0.001 0.000 0.299 167 H C 1.941 177.264 175.328 -0.010 0.000 1.081 167 H CA 1.221 57.341 56.048 0.121 0.000 1.345 167 H CB 0.040 29.845 29.762 0.071 0.000 1.393 167 H HN 0.206 nan 8.280 nan 0.000 0.520 168 K N 0.600 121.023 120.400 0.039 0.000 2.057 168 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 168 K C 2.100 178.532 176.600 -0.280 0.000 1.049 168 K CA 1.085 57.164 56.287 -0.346 0.000 0.931 168 K CB -0.394 31.933 32.500 -0.288 0.000 0.714 168 K HN 0.142 nan 8.250 nan 0.000 0.440 169 F N 2.279 122.225 119.950 -0.007 0.000 2.095 169 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 169 F C 2.306 178.301 175.800 0.324 0.000 1.104 169 F CA 1.551 59.708 58.000 0.262 0.000 1.232 169 F CB -0.452 38.628 39.000 0.133 0.000 0.987 169 F HN -0.004 nan 8.300 nan 0.000 0.475 170 A N 0.334 123.205 122.820 0.086 0.000 1.877 170 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 170 A C 2.230 179.767 177.584 -0.077 0.000 1.186 170 A CA 1.920 53.937 52.037 -0.034 0.000 0.620 170 A CB -0.835 18.200 19.000 0.058 0.000 0.822 170 A HN 0.433 nan 8.150 nan 0.000 0.443 171 R N -1.244 119.200 120.500 -0.095 0.000 2.073 171 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 171 R C 1.859 178.163 176.300 0.007 0.000 1.134 171 R CA 1.930 57.983 56.100 -0.078 0.000 0.952 171 R CB -0.753 29.460 30.300 -0.145 0.000 0.850 171 R HN 0.571 nan 8.270 nan 0.000 0.433 172 Y N -1.668 118.575 120.300 -0.094 0.000 2.314 172 Y HA -0.086 4.464 4.550 -0.001 0.000 0.293 172 Y C 1.400 177.001 175.900 -0.497 0.000 1.129 172 Y CA 0.114 58.020 58.100 -0.324 0.000 1.201 172 Y CB -0.368 37.803 38.460 -0.483 0.000 0.999 172 Y HN 0.191 nan 8.280 nan 0.000 0.541 173 W N 0.702 121.927 121.300 -0.124 0.000 3.102 173 W HA 0.161 4.821 4.660 -0.001 0.000 0.401 173 W C -0.363 176.062 176.519 -0.157 0.000 1.070 173 W CA -0.065 57.172 57.345 -0.180 0.000 1.921 173 W CB 0.005 29.233 29.460 -0.387 0.000 1.118 173 W HN 0.100 nan 8.180 nan 0.000 0.647 174 D N 0.986 121.390 120.400 0.008 0.000 2.697 174 D HA -0.149 4.490 4.640 -0.001 0.000 0.238 174 D C -0.438 175.859 176.300 -0.005 0.000 1.152 174 D CA 0.765 54.768 54.000 0.005 0.000 0.666 174 D CB -1.496 39.318 40.800 0.022 0.000 1.037 174 D HN -0.115 nan 8.370 nan 0.000 0.423 175 V N 0.693 120.584 119.914 -0.039 0.000 2.495 175 V HA 0.197 4.316 4.120 -0.001 0.000 0.298 175 V C 0.607 176.685 176.094 -0.026 0.000 1.031 175 V CA -0.856 61.421 62.300 -0.038 0.000 0.871 175 V CB 2.222 34.037 31.823 -0.013 0.000 0.988 175 V HN 0.167 nan 8.190 nan 0.000 0.432 176 E N 3.923 124.101 120.200 -0.038 0.000 2.290 176 E HA 0.231 4.580 4.350 -0.001 0.000 0.277 176 E C -1.002 175.577 176.600 -0.035 0.000 1.035 176 E CA -0.622 55.758 56.400 -0.034 0.000 0.873 176 E CB 1.177 30.857 29.700 -0.034 0.000 1.029 176 E HN 0.534 nan 8.360 nan 0.000 0.419 177 L N 5.485 126.682 121.223 -0.043 0.000 2.281 177 L HA 0.245 4.585 4.340 -0.001 0.000 0.285 177 L C -0.165 176.660 176.870 -0.075 0.000 1.074 177 L CA 0.131 54.932 54.840 -0.065 0.000 0.817 177 L CB 0.583 42.561 42.059 -0.135 0.000 1.168 177 L HN 0.538 nan 8.230 nan 0.000 0.434 178 R N 4.295 124.752 120.500 -0.072 0.000 2.666 178 R HA 0.201 4.541 4.340 -0.001 0.000 0.275 178 R C -0.614 175.645 176.300 -0.069 0.000 1.266 178 R CA -0.245 55.816 56.100 -0.065 0.000 1.401 178 R CB 0.404 30.666 30.300 -0.063 0.000 1.145 178 R HN 0.608 nan 8.270 nan 0.000 0.581 179 E N 3.229 123.391 120.200 -0.062 0.000 2.194 179 E HA 0.081 4.431 4.350 -0.001 0.000 0.284 179 E C -0.174 176.409 176.600 -0.028 0.000 1.035 179 E CA -0.732 55.644 56.400 -0.040 0.000 0.836 179 E CB 0.641 30.334 29.700 -0.013 0.000 1.070 179 E HN 0.226 nan 8.360 nan 0.000 0.401 180 I N 7.869 128.422 120.570 -0.029 0.000 2.505 180 I HA 0.118 4.287 4.170 -0.001 0.000 0.287 180 I C -1.900 174.203 176.117 -0.024 0.000 1.104 180 I CA -2.990 58.291 61.300 -0.032 0.000 1.387 180 I CB -0.205 37.772 38.000 -0.038 0.000 1.404 180 I HN 0.482 nan 8.210 nan 0.000 0.528 181 P HA 0.164 nan 4.420 nan 0.000 0.271 181 P C -0.299 176.973 177.300 -0.047 0.000 1.218 181 P CA -0.447 62.635 63.100 -0.030 0.000 0.780 181 P CB 0.595 32.278 31.700 -0.029 0.000 0.901 182 M N 2.827 122.400 119.600 -0.045 0.000 2.249 182 M HA 0.162 4.641 4.480 -0.001 0.000 0.340 182 M C 1.130 177.397 176.300 -0.054 0.000 1.166 182 M CA 0.801 56.072 55.300 -0.050 0.000 1.115 182 M CB 0.067 32.645 32.600 -0.035 0.000 1.606 182 M HN 0.384 nan 8.290 nan 0.000 0.448 183 R N 2.165 122.626 120.500 -0.066 0.000 2.774 183 R HA 0.704 5.043 4.340 -0.001 0.000 0.272 183 R C -3.211 173.062 176.300 -0.044 0.000 1.000 183 R CA -2.105 53.963 56.100 -0.053 0.000 0.906 183 R CB 0.740 31.005 30.300 -0.059 0.000 1.227 183 R HN 0.220 nan 8.270 nan 0.000 0.468 184 P HA 0.053 nan 4.420 nan 0.000 0.264 184 P C 0.470 177.761 177.300 -0.015 0.000 1.193 184 P CA 1.670 64.762 63.100 -0.013 0.000 0.763 184 P CB 0.787 32.482 31.700 -0.009 0.000 0.810 185 G N 2.486 111.289 108.800 0.004 0.000 2.241 185 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.244 185 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.244 185 G C -0.203 174.691 174.900 -0.010 0.000 0.998 185 G CA 0.218 45.326 45.100 0.012 0.000 0.621 185 G HN 0.703 nan 8.290 nan 0.000 0.519 186 Q N -0.280 119.467 119.800 -0.088 0.000 2.961 186 Q HA 0.622 4.961 4.340 -0.001 0.000 0.223 186 Q C -0.052 175.778 176.000 -0.283 0.000 0.859 186 Q CA -0.867 54.761 55.803 -0.292 0.000 0.771 186 Q CB 0.427 28.844 28.738 -0.535 0.000 1.389 186 Q HN 0.285 nan 8.270 nan 0.000 0.460 187 L N 3.427 124.635 121.223 -0.026 0.000 2.862 187 L HA 0.379 4.719 4.340 -0.001 0.000 0.240 187 L C -0.682 176.317 176.870 0.215 0.000 1.283 187 L CA -0.029 54.865 54.840 0.091 0.000 1.117 187 L CB -0.881 41.279 42.059 0.168 0.000 1.444 187 L HN 0.570 nan 8.230 nan 0.000 0.456 188 F N -3.322 116.658 119.950 0.050 0.000 2.773 188 F HA 0.425 4.951 4.527 -0.001 0.000 0.314 188 F C -0.581 175.243 175.800 0.041 0.000 1.160 188 F CA -1.574 56.458 58.000 0.054 0.000 0.920 188 F CB 1.275 40.315 39.000 0.066 0.000 1.323 188 F HN -0.214 nan 8.300 nan 0.000 0.457 189 M N 3.930 123.668 119.600 0.230 0.000 2.292 189 M HA 0.185 4.664 4.480 -0.001 0.000 0.342 189 M C -0.782 175.653 176.300 0.224 0.000 1.538 189 M CA -0.074 55.298 55.300 0.119 0.000 1.163 189 M CB -0.033 32.626 32.600 0.097 0.000 1.823 189 M HN 0.737 nan 8.290 nan 0.000 0.462 190 D N 5.773 126.200 120.400 0.045 0.000 2.294 190 D HA 0.315 4.954 4.640 -0.001 0.000 0.250 190 D C -2.485 173.859 176.300 0.072 0.000 1.058 190 D CA -1.695 52.375 54.000 0.117 0.000 0.950 190 D CB 0.883 41.673 40.800 -0.016 0.000 1.158 190 D HN 0.299 nan 8.370 nan 0.000 0.453 191 P HA -0.150 nan 4.420 nan 0.000 0.216 191 P C 1.454 178.754 177.300 -0.001 0.000 1.150 191 P CA 1.482 64.606 63.100 0.041 0.000 0.837 191 P CB 0.191 31.927 31.700 0.059 0.000 0.786 192 K N 0.087 120.489 120.400 0.003 0.000 2.001 192 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 192 K C 2.241 178.819 176.600 -0.038 0.000 1.048 192 K CA 1.270 57.549 56.287 -0.014 0.000 0.932 192 K CB -0.184 32.313 32.500 -0.005 0.000 0.715 192 K HN -0.112 nan 8.250 nan 0.000 0.437 193 R N 0.319 120.794 120.500 -0.041 0.000 2.096 193 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 193 R C 2.453 178.713 176.300 -0.067 0.000 1.127 193 R CA 1.705 57.773 56.100 -0.053 0.000 0.968 193 R CB -0.285 29.979 30.300 -0.060 0.000 0.861 193 R HN 0.424 nan 8.270 nan 0.000 0.440 194 M N 0.598 120.158 119.600 -0.068 0.000 2.067 194 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 194 M C 1.826 178.027 176.300 -0.165 0.000 1.069 194 M CA 1.738 56.980 55.300 -0.095 0.000 1.117 194 M CB -0.018 32.539 32.600 -0.071 0.000 1.334 194 M HN 0.036 nan 8.290 nan 0.000 0.407 195 I N 1.083 121.539 120.570 -0.190 0.000 2.208 195 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 195 I C 2.096 178.053 176.117 -0.268 0.000 1.097 195 I CA 1.707 62.806 61.300 -0.334 0.000 1.363 195 I CB -1.502 36.355 38.000 -0.238 0.000 1.051 195 I HN 0.443 nan 8.210 nan 0.000 0.413 196 E N 0.364 120.485 120.200 -0.132 0.000 2.265 196 E HA -0.140 4.210 4.350 -0.001 0.000 0.196 196 E C 1.979 178.534 176.600 -0.074 0.000 0.996 196 E CA 1.121 57.477 56.400 -0.074 0.000 0.832 196 E CB -0.040 29.635 29.700 -0.042 0.000 0.756 196 E HN 0.490 nan 8.360 nan 0.000 0.491 197 A N -0.236 122.522 122.820 -0.105 0.000 2.267 197 A HA 0.086 4.405 4.320 -0.001 0.000 0.213 197 A C 0.684 178.210 177.584 -0.096 0.000 1.192 197 A CA -0.239 51.748 52.037 -0.083 0.000 0.851 197 A CB 0.206 19.160 19.000 -0.077 0.000 0.881 197 A HN 0.182 nan 8.150 nan 0.000 0.494 198 C N 1.810 121.005 119.300 -0.174 0.000 2.452 198 C HA 0.591 5.050 4.460 -0.001 0.000 0.379 198 C C 0.103 175.099 174.990 0.010 0.000 1.275 198 C CA -0.240 58.672 59.018 -0.178 0.000 2.056 198 C CB 0.149 27.597 27.740 -0.487 0.000 2.506 198 C HN 0.767 nan 8.230 nan 0.000 0.560 199 D N 0.190 120.661 120.400 0.118 0.000 2.812 199 D HA 0.176 4.815 4.640 -0.001 0.000 0.318 199 D C 0.340 176.781 176.300 0.235 0.000 1.234 199 D CA -0.676 53.454 54.000 0.216 0.000 0.989 199 D CB 0.175 41.059 40.800 0.140 0.000 1.442 199 D HN 0.601 nan 8.370 nan 0.000 0.537 200 E N -0.802 119.529 120.200 0.218 0.000 2.478 200 E HA -0.057 4.293 4.350 -0.001 0.000 0.198 200 E C 0.197 177.031 176.600 0.390 0.000 1.046 200 E CA 0.394 56.943 56.400 0.250 0.000 0.870 200 E CB -0.387 29.415 29.700 0.169 0.000 0.818 200 E HN 0.233 nan 8.360 nan 0.000 0.527 201 N N 0.807 119.689 118.700 0.302 0.000 2.280 201 N HA 0.015 4.754 4.740 -0.001 0.000 0.192 201 N C -0.433 174.999 175.510 -0.129 0.000 1.109 201 N CA 0.316 53.546 53.050 0.301 0.000 0.855 201 N CB 0.778 39.375 38.487 0.183 0.000 0.974 201 N HN 0.039 nan 8.380 nan 0.000 0.482 202 T N 2.075 116.612 114.554 -0.027 0.000 2.752 202 T HA 0.156 4.505 4.350 -0.001 0.000 0.295 202 T C 1.886 176.460 174.700 -0.210 0.000 0.923 202 T CA -0.313 61.708 62.100 -0.133 0.000 1.112 202 T CB 0.516 69.374 68.868 -0.018 0.000 0.884 202 T HN 0.228 nan 8.240 nan 0.000 0.525 203 I N 0.893 121.233 120.570 -0.383 0.000 2.928 203 I HA 0.415 4.584 4.170 -0.001 0.000 0.266 203 I C 0.916 177.028 176.117 -0.007 0.000 1.234 203 I CA 0.089 61.224 61.300 -0.275 0.000 1.483 203 I CB -0.045 37.786 38.000 -0.281 0.000 1.097 203 I HN 0.653 nan 8.210 nan 0.000 0.455 204 G N 0.134 108.913 108.800 -0.034 0.000 2.325 204 G HA2 0.409 4.368 3.960 -0.001 0.000 0.297 204 G HA3 0.409 4.368 3.960 -0.001 0.000 0.297 204 G C -1.734 173.127 174.900 -0.064 0.000 1.448 204 G CA -0.470 44.627 45.100 -0.005 0.000 0.838 204 G HN -0.062 nan 8.290 nan 0.000 0.579 205 V N -0.277 119.599 119.914 -0.065 0.000 2.628 205 V HA 0.689 4.809 4.120 -0.001 0.000 0.306 205 V C -0.209 175.801 176.094 -0.140 0.000 1.045 205 V CA -0.698 61.537 62.300 -0.107 0.000 0.905 205 V CB 1.860 33.634 31.823 -0.081 0.000 0.997 205 V HN 0.783 nan 8.190 nan 0.000 0.436 206 V N 6.332 126.111 119.914 -0.226 0.000 2.289 206 V HA 0.347 4.466 4.120 -0.001 0.000 0.272 206 V C -2.499 173.472 176.094 -0.205 0.000 1.026 206 V CA -1.615 60.505 62.300 -0.301 0.000 0.807 206 V CB 1.404 32.774 31.823 -0.755 0.000 1.044 206 V HN 0.746 nan 8.190 nan 0.000 0.443 207 P HA 0.312 nan 4.420 nan 0.000 0.278 207 P C -0.166 177.128 177.300 -0.010 0.000 1.238 207 P CA -0.078 63.003 63.100 -0.033 0.000 0.794 207 P CB 0.654 32.352 31.700 -0.003 0.000 0.955 208 T N 3.225 117.801 114.554 0.037 0.000 2.781 208 T HA 0.256 4.606 4.350 -0.001 0.000 0.305 208 T C -0.423 174.334 174.700 0.096 0.000 1.001 208 T CA -0.002 62.142 62.100 0.074 0.000 0.950 208 T CB -0.619 68.301 68.868 0.087 0.000 0.955 208 T HN 0.164 nan 8.240 nan 0.000 0.471 209 F N 3.706 123.588 119.950 -0.112 0.000 2.626 209 F HA 0.511 5.038 4.527 -0.001 0.000 0.353 209 F C 0.983 176.767 175.800 -0.027 0.000 1.230 209 F CA -0.770 57.105 58.000 -0.207 0.000 1.298 209 F CB -0.467 38.252 39.000 -0.469 0.000 1.670 209 F HN 0.770 nan 8.300 nan 0.000 0.633 210 G N 3.062 111.814 108.800 -0.081 0.000 2.459 210 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.273 210 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.273 210 G C -1.162 173.741 174.900 0.004 0.000 1.070 210 G CA -0.744 44.313 45.100 -0.072 0.000 1.287 210 G HN 0.365 nan 8.290 nan 0.000 0.642 211 V N 2.104 122.020 119.914 0.004 0.000 2.585 211 V HA 0.284 4.404 4.120 -0.001 0.000 0.296 211 V C 2.208 178.329 176.094 0.044 0.000 1.035 211 V CA 0.956 63.289 62.300 0.056 0.000 1.084 211 V CB 0.905 32.806 31.823 0.130 0.000 0.953 211 V HN 1.044 nan 8.190 nan 0.000 0.483 212 T N 1.965 116.435 114.554 -0.140 0.000 2.746 212 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 212 T C 1.475 176.123 174.700 -0.087 0.000 1.039 212 T CA 1.713 63.670 62.100 -0.238 0.000 1.142 212 T CB -0.534 67.909 68.868 -0.707 0.000 0.866 212 T HN 0.583 nan 8.240 nan 0.000 0.444 213 Y N 2.804 123.197 120.300 0.154 0.000 2.165 213 Y HA -0.045 4.505 4.550 -0.001 0.000 0.286 213 Y C 3.174 179.257 175.900 0.305 0.000 1.155 213 Y CA 1.435 59.684 58.100 0.249 0.000 1.164 213 Y CB -1.016 37.580 38.460 0.226 0.000 0.978 213 Y HN 0.552 nan 8.280 nan 0.000 0.513 214 T N -6.031 108.711 114.554 0.313 0.000 2.999 214 T HA 0.477 4.827 4.350 -0.001 0.000 0.247 214 T C 1.804 176.572 174.700 0.112 0.000 1.012 214 T CA 0.493 62.713 62.100 0.200 0.000 1.048 214 T CB 0.307 69.278 68.868 0.172 0.000 1.020 214 T HN 0.436 nan 8.240 nan 0.000 0.478 215 G N 1.726 110.579 108.800 0.089 0.000 2.176 215 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.232 215 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.232 215 G C -0.127 174.672 174.900 -0.169 0.000 0.986 215 G CA -0.164 44.926 45.100 -0.016 0.000 0.643 215 G HN 0.611 nan 8.290 nan 0.000 0.522 216 N N -0.065 118.554 118.700 -0.135 0.000 2.508 216 N HA 0.520 5.259 4.740 -0.001 0.000 0.285 216 N C -0.414 174.894 175.510 -0.336 0.000 1.144 216 N CA -0.320 52.572 53.050 -0.263 0.000 0.978 216 N CB 0.493 38.905 38.487 -0.125 0.000 1.180 216 N HN 0.062 nan 8.380 nan 0.000 0.484 217 Y N 0.759 120.755 120.300 -0.507 0.000 2.359 217 Y HA 0.074 4.623 4.550 -0.001 0.000 0.330 217 Y C 1.003 176.486 175.900 -0.695 0.000 1.143 217 Y CA -0.129 57.506 58.100 -0.776 0.000 1.318 217 Y CB 0.285 38.011 38.460 -1.223 0.000 1.234 217 Y HN 0.282 nan 8.280 nan 0.000 0.522 218 E N 3.549 123.622 120.200 -0.212 0.000 2.194 218 E HA 0.169 4.519 4.350 -0.001 0.000 0.284 218 E C -1.229 175.295 176.600 -0.127 0.000 1.035 218 E CA -0.365 55.942 56.400 -0.155 0.000 0.836 218 E CB 0.453 30.175 29.700 0.037 0.000 1.070 218 E HN 0.319 nan 8.360 nan 0.000 0.401 219 F N 4.545 124.538 119.950 0.071 0.000 2.444 219 F HA 0.161 4.687 4.527 -0.001 0.000 0.360 219 F C -1.292 174.535 175.800 0.045 0.000 1.106 219 F CA -2.221 55.830 58.000 0.084 0.000 1.170 219 F CB 0.676 39.698 39.000 0.037 0.000 1.113 219 F HN 0.416 nan 8.300 nan 0.000 0.521 220 P HA -0.168 nan 4.420 nan 0.000 0.223 220 P C 1.541 178.904 177.300 0.104 0.000 1.151 220 P CA 0.890 64.038 63.100 0.081 0.000 0.787 220 P CB 0.150 31.838 31.700 -0.020 0.000 0.788 221 Q N 0.437 120.294 119.800 0.095 0.000 2.020 221 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 221 Q C -0.619 175.436 176.000 0.091 0.000 0.982 221 Q CA 2.481 58.315 55.803 0.052 0.000 0.838 221 Q CB -1.497 27.237 28.738 -0.007 0.000 0.899 221 Q HN 0.199 nan 8.270 nan 0.000 0.423 222 P HA -0.154 nan 4.420 nan 0.000 0.220 222 P C 1.005 178.369 177.300 0.106 0.000 1.148 222 P CA 1.172 64.327 63.100 0.092 0.000 0.803 222 P CB -0.081 31.678 31.700 0.099 0.000 0.782 223 L N -1.416 119.878 121.223 0.118 0.000 2.072 223 L HA -0.140 4.199 4.340 -0.001 0.000 0.205 223 L C 2.900 179.821 176.870 0.086 0.000 1.079 223 L CA 1.241 56.134 54.840 0.088 0.000 0.752 223 L CB -1.298 40.808 42.059 0.079 0.000 0.906 223 L HN 0.095 nan 8.230 nan 0.000 0.436 224 H N 0.732 119.813 119.070 0.018 0.000 2.352 224 H HA -0.190 4.365 4.556 -0.001 0.000 0.299 224 H C 1.626 176.969 175.328 0.025 0.000 1.097 224 H CA 1.906 57.961 56.048 0.012 0.000 1.311 224 H CB 0.164 29.923 29.762 -0.006 0.000 1.377 224 H HN 0.336 nan 8.280 nan 0.000 0.504 225 D N 0.328 120.844 120.400 0.193 0.000 2.117 225 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 225 D C 2.259 178.608 176.300 0.081 0.000 0.987 225 D CA 1.221 55.301 54.000 0.133 0.000 0.829 225 D CB -0.433 40.423 40.800 0.094 0.000 0.961 225 D HN 0.458 nan 8.370 nan 0.000 0.460 226 A N 0.694 123.552 122.820 0.063 0.000 1.902 226 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 226 A C 2.405 180.023 177.584 0.056 0.000 1.181 226 A CA 0.892 52.959 52.037 0.050 0.000 0.623 226 A CB -0.750 18.264 19.000 0.023 0.000 0.818 226 A HN 0.204 nan 8.150 nan 0.000 0.443 227 L N -0.643 120.583 121.223 0.006 0.000 2.141 227 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 227 L C 2.029 178.929 176.870 0.049 0.000 1.094 227 L CA 1.166 56.017 54.840 0.019 0.000 0.763 227 L CB -0.617 41.389 42.059 -0.087 0.000 0.908 227 L HN 0.272 nan 8.230 nan 0.000 0.437 228 D N 0.233 120.627 120.400 -0.009 0.000 2.123 228 D HA -0.208 4.432 4.640 -0.001 0.000 0.196 228 D C 2.157 178.494 176.300 0.063 0.000 0.992 228 D CA 1.219 55.234 54.000 0.024 0.000 0.833 228 D CB 0.006 40.839 40.800 0.055 0.000 0.954 228 D HN 0.181 nan 8.370 nan 0.000 0.455 229 K N -0.588 119.864 120.400 0.087 0.000 2.062 229 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 229 K C 2.117 178.794 176.600 0.129 0.000 1.051 229 K CA 0.353 56.695 56.287 0.092 0.000 0.941 229 K CB -0.233 32.322 32.500 0.091 0.000 0.719 229 K HN 0.005 nan 8.250 nan 0.000 0.440 230 F N 2.468 122.416 119.950 -0.002 0.000 2.091 230 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 230 F C 2.511 178.312 175.800 0.002 0.000 1.103 230 F CA 1.839 59.839 58.000 0.000 0.000 1.228 230 F CB -0.354 38.644 39.000 -0.003 0.000 0.984 230 F HN 0.168 nan 8.300 nan 0.000 0.477 231 Q N -0.399 119.420 119.800 0.030 0.000 2.119 231 Q HA -0.141 4.198 4.340 -0.001 0.000 0.201 231 Q C 2.306 178.257 176.000 -0.081 0.000 0.972 231 Q CA 1.288 57.051 55.803 -0.065 0.000 0.847 231 Q CB -0.293 28.448 28.738 0.004 0.000 0.903 231 Q HN 0.464 nan 8.270 nan 0.000 0.433 232 A N 0.977 123.777 122.820 -0.034 0.000 1.902 232 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 232 A C 1.544 179.095 177.584 -0.054 0.000 1.181 232 A CA 1.854 53.873 52.037 -0.029 0.000 0.623 232 A CB -0.407 18.594 19.000 0.001 0.000 0.818 232 A HN 0.414 nan 8.150 nan 0.000 0.443 233 D N -1.120 119.236 120.400 -0.074 0.000 2.162 233 D HA -0.051 4.589 4.640 -0.001 0.000 0.203 233 D C 2.017 178.220 176.300 -0.162 0.000 0.967 233 D CA 2.018 55.965 54.000 -0.089 0.000 0.840 233 D CB -0.244 40.530 40.800 -0.043 0.000 0.972 233 D HN 0.627 nan 8.370 nan 0.000 0.482 234 T N -4.543 109.830 114.554 -0.301 0.000 2.975 234 T HA 0.381 4.730 4.350 -0.001 0.000 0.257 234 T C 1.691 176.243 174.700 -0.246 0.000 1.003 234 T CA 0.680 62.576 62.100 -0.338 0.000 0.932 234 T CB 0.957 69.436 68.868 -0.647 0.000 1.087 234 T HN 0.157 nan 8.240 nan 0.000 0.512 235 G N 1.821 110.497 108.800 -0.207 0.000 2.184 235 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.264 235 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.264 235 G C 0.049 174.882 174.900 -0.111 0.000 0.975 235 G CA 0.208 45.233 45.100 -0.125 0.000 0.642 235 G HN 0.674 nan 8.290 nan 0.000 0.536 236 I N 1.564 122.019 120.570 -0.192 0.000 2.396 236 I HA 0.262 4.431 4.170 -0.001 0.000 0.289 236 I C -0.215 175.928 176.117 0.043 0.000 1.056 236 I CA -0.375 60.888 61.300 -0.062 0.000 1.365 236 I CB 1.062 39.030 38.000 -0.054 0.000 1.407 236 I HN 0.018 nan 8.210 nan 0.000 0.509 237 D N 8.558 129.009 120.400 0.084 0.000 2.443 237 D HA 0.430 5.069 4.640 -0.001 0.000 0.221 237 D C -0.585 175.794 176.300 0.132 0.000 1.097 237 D CA -0.229 53.827 54.000 0.093 0.000 0.865 237 D CB 0.627 41.466 40.800 0.065 0.000 1.034 237 D HN 0.269 nan 8.370 nan 0.000 0.511 238 I N 3.141 123.791 120.570 0.133 0.000 2.412 238 I HA 0.264 4.434 4.170 -0.001 0.000 0.296 238 I C 0.322 176.478 176.117 0.065 0.000 0.987 238 I CA -0.849 60.521 61.300 0.117 0.000 1.180 238 I CB 1.626 39.695 38.000 0.114 0.000 1.340 238 I HN 0.196 nan 8.210 nan 0.000 0.455 239 D N 6.152 126.603 120.400 0.084 0.000 2.437 239 D HA 0.584 5.224 4.640 -0.001 0.000 0.259 239 D C -0.412 175.921 176.300 0.054 0.000 1.118 239 D CA -0.380 53.666 54.000 0.078 0.000 1.017 239 D CB 1.526 42.405 40.800 0.132 0.000 1.120 239 D HN 0.281 nan 8.370 nan 0.000 0.541 240 M N -0.059 119.575 119.600 0.057 0.000 2.528 240 M HA 0.301 4.780 4.480 -0.001 0.000 0.321 240 M C -0.719 175.619 176.300 0.062 0.000 1.153 240 M CA -0.757 54.560 55.300 0.028 0.000 0.951 240 M CB 2.358 34.956 32.600 -0.003 0.000 1.705 240 M HN 0.332 nan 8.290 nan 0.000 0.451 241 H N 2.129 121.162 119.070 -0.062 0.000 2.505 241 H HA 0.494 5.049 4.556 -0.001 0.000 0.338 241 H C -1.399 173.865 175.328 -0.106 0.000 1.057 241 H CA -0.702 55.308 56.048 -0.064 0.000 1.202 241 H CB 0.966 30.717 29.762 -0.019 0.000 1.466 241 H HN 0.504 nan 8.280 nan 0.000 0.499 242 I N 4.325 124.568 120.570 -0.546 0.000 2.337 242 I HA 0.057 4.226 4.170 -0.001 0.000 0.291 242 I C 0.339 176.273 176.117 -0.305 0.000 1.046 242 I CA -0.410 60.680 61.300 -0.351 0.000 1.324 242 I CB 0.589 38.386 38.000 -0.338 0.000 1.409 242 I HN 0.741 nan 8.210 nan 0.000 0.494 243 D N 6.631 127.046 120.400 0.025 0.000 2.435 243 D HA 0.284 4.923 4.640 -0.001 0.000 0.230 243 D C 0.439 176.787 176.300 0.080 0.000 1.215 243 D CA -0.082 54.032 54.000 0.190 0.000 0.947 243 D CB 0.647 41.685 40.800 0.398 0.000 1.048 243 D HN 0.617 nan 8.370 nan 0.000 0.512 244 A N 3.304 126.115 122.820 -0.015 0.000 2.842 244 A HA 0.516 4.835 4.320 -0.001 0.000 0.298 244 A C 1.723 179.335 177.584 0.047 0.000 1.293 244 A CA 0.234 52.236 52.037 -0.058 0.000 0.959 244 A CB -0.042 18.761 19.000 -0.329 0.000 1.119 244 A HN 0.526 nan 8.150 nan 0.000 0.564 245 A N 0.064 122.957 122.820 0.121 0.000 1.903 245 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 245 A C 2.395 180.157 177.584 0.297 0.000 1.191 245 A CA 2.640 54.788 52.037 0.186 0.000 0.638 245 A CB -0.523 18.551 19.000 0.123 0.000 0.823 245 A HN 0.501 nan 8.150 nan 0.000 0.451 246 S N -1.288 114.579 115.700 0.278 0.000 2.339 246 S HA 0.158 4.627 4.470 -0.001 0.000 0.213 246 S C 2.143 176.887 174.600 0.240 0.000 1.033 246 S CA 0.591 59.040 58.200 0.415 0.000 0.950 246 S CB -0.791 62.652 63.200 0.404 0.000 0.893 246 S HN 0.741 nan 8.310 nan 0.000 0.492 247 G N 1.218 110.026 108.800 0.013 0.000 2.479 247 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.220 247 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.220 247 G C 1.346 176.129 174.900 -0.195 0.000 1.115 247 G CA 0.992 45.975 45.100 -0.195 0.000 0.757 247 G HN 0.554 nan 8.290 nan 0.000 0.560 248 G N -0.005 108.700 108.800 -0.159 0.000 2.470 248 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.220 248 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.220 248 G C 0.906 175.817 174.900 0.019 0.000 1.121 248 G CA 0.312 45.285 45.100 -0.211 0.000 0.766 248 G HN 0.385 nan 8.290 nan 0.000 0.553 249 F N -0.400 119.818 119.950 0.446 0.000 2.735 249 F HA 0.509 5.035 4.527 -0.001 0.000 0.304 249 F C 1.344 177.518 175.800 0.622 0.000 1.119 249 F CA -0.363 57.989 58.000 0.586 0.000 1.280 249 F CB 0.474 39.869 39.000 0.659 0.000 0.994 249 F HN -0.019 nan 8.300 nan 0.000 0.520 250 L N -1.242 120.264 121.223 0.472 0.000 2.862 250 L HA 0.306 4.646 4.340 -0.001 0.000 0.169 250 L C 2.464 179.533 176.870 0.331 0.000 1.164 250 L CA 0.769 55.862 54.840 0.422 0.000 0.858 250 L CB -0.906 41.261 42.059 0.181 0.000 1.329 250 L HN 0.005 nan 8.230 nan 0.000 0.514 251 A N 0.986 123.897 122.820 0.152 0.000 1.917 251 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 251 A C -0.415 177.249 177.584 0.133 0.000 1.182 251 A CA 2.106 54.210 52.037 0.112 0.000 0.633 251 A CB -1.929 17.031 19.000 -0.065 0.000 0.819 251 A HN 0.275 nan 8.150 nan 0.000 0.448 252 P HA -0.121 nan 4.420 nan 0.000 0.219 252 P C 0.732 177.874 177.300 -0.263 0.000 1.146 252 P CA 1.113 64.112 63.100 -0.169 0.000 0.808 252 P CB -0.100 31.313 31.700 -0.478 0.000 0.779 253 F N -1.578 118.490 119.950 0.197 0.000 2.383 253 F HA 0.026 4.552 4.527 -0.001 0.000 0.287 253 F C 2.015 177.903 175.800 0.147 0.000 1.069 253 F CA 0.640 58.745 58.000 0.175 0.000 1.402 253 F CB -1.142 37.999 39.000 0.234 0.000 1.116 253 F HN -0.263 nan 8.300 nan 0.000 0.549 254 V N -3.085 117.011 119.914 0.303 0.000 3.578 254 V HA 0.672 4.792 4.120 -0.001 0.000 0.290 254 V C 0.538 176.680 176.094 0.079 0.000 1.376 254 V CA 0.416 62.814 62.300 0.163 0.000 1.083 254 V CB -0.249 31.635 31.823 0.102 0.000 0.911 254 V HN 0.149 nan 8.190 nan 0.000 0.433 255 A N 0.741 123.629 122.820 0.112 0.000 3.474 255 A HA 0.671 4.990 4.320 -0.001 0.000 0.251 255 A C -1.916 175.746 177.584 0.130 0.000 1.062 255 A CA -0.427 51.671 52.037 0.102 0.000 0.945 255 A CB 0.334 19.405 19.000 0.118 0.000 1.296 255 A HN 0.317 nan 8.150 nan 0.000 0.592 256 P HA -0.046 nan 4.420 nan 0.000 0.230 256 P C 0.387 177.747 177.300 0.100 0.000 1.158 256 P CA 1.067 64.241 63.100 0.123 0.000 0.769 256 P CB 0.287 32.045 31.700 0.097 0.000 0.807 257 D N -0.752 119.693 120.400 0.075 0.000 2.349 257 D HA 0.076 4.715 4.640 -0.001 0.000 0.215 257 D C 0.864 177.191 176.300 0.046 0.000 1.016 257 D CA 0.159 54.181 54.000 0.036 0.000 0.870 257 D CB 0.152 40.962 40.800 0.017 0.000 0.917 257 D HN 0.253 nan 8.370 nan 0.000 0.524 258 I N 1.782 122.423 120.570 0.118 0.000 2.533 258 I HA -0.033 4.136 4.170 -0.001 0.000 0.284 258 I C 0.201 176.407 176.117 0.149 0.000 1.109 258 I CA -0.121 61.279 61.300 0.166 0.000 1.412 258 I CB 1.091 39.263 38.000 0.286 0.000 1.396 258 I HN -0.354 nan 8.210 nan 0.000 0.543 259 V N 8.026 127.961 119.914 0.036 0.000 2.320 259 V HA 0.120 4.239 4.120 -0.001 0.000 0.265 259 V C 0.486 176.512 176.094 -0.113 0.000 1.048 259 V CA -0.156 62.082 62.300 -0.104 0.000 0.865 259 V CB 0.221 31.954 31.823 -0.150 0.000 1.043 259 V HN 0.949 nan 8.190 nan 0.000 0.474 260 W N 3.635 124.707 121.300 -0.380 0.000 2.413 260 W HA 0.266 4.925 4.660 -0.001 0.000 0.288 260 W C -0.133 176.009 176.519 -0.629 0.000 0.958 260 W CA 0.214 57.200 57.345 -0.599 0.000 1.333 260 W CB 0.066 28.840 29.460 -1.144 0.000 1.002 260 W HN 0.621 nan 8.180 nan 0.000 0.562 261 D N 0.624 120.234 120.400 -1.316 0.000 2.535 261 D HA 0.219 4.858 4.640 -0.001 0.000 0.240 261 D C 0.805 176.613 176.300 -0.821 0.000 1.200 261 D CA -0.559 52.522 54.000 -1.532 0.000 1.088 261 D CB -0.532 39.087 40.800 -1.968 0.000 1.197 261 D HN -0.242 nan 8.370 nan 0.000 0.620 262 F N -0.134 119.540 119.950 -0.459 0.000 2.641 262 F HA 0.156 4.682 4.527 -0.001 0.000 0.298 262 F C 2.266 177.940 175.800 -0.210 0.000 1.146 262 F CA 0.320 58.176 58.000 -0.240 0.000 1.464 262 F CB -0.512 38.416 39.000 -0.120 0.000 1.101 262 F HN 0.024 nan 8.300 nan 0.000 0.585 263 R N 0.052 120.461 120.500 -0.151 0.000 2.200 263 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 263 R C 0.353 176.536 176.300 -0.195 0.000 1.127 263 R CA 0.609 56.592 56.100 -0.195 0.000 0.989 263 R CB -0.379 29.733 30.300 -0.313 0.000 0.869 263 R HN 0.234 nan 8.270 nan 0.000 0.459 264 L N 1.737 122.819 121.223 -0.236 0.000 2.281 264 L HA 0.184 4.523 4.340 -0.001 0.000 0.285 264 L C -1.639 175.203 176.870 -0.046 0.000 1.074 264 L CA -1.952 52.711 54.840 -0.296 0.000 0.817 264 L CB 1.236 43.053 42.059 -0.403 0.000 1.168 264 L HN -0.184 nan 8.230 nan 0.000 0.434 265 P HA -0.100 nan 4.420 nan 0.000 0.220 265 P C 1.099 178.535 177.300 0.227 0.000 1.148 265 P CA 1.199 64.391 63.100 0.153 0.000 0.803 265 P CB 0.153 31.937 31.700 0.140 0.000 0.782 266 R N -0.951 119.782 120.500 0.387 0.000 2.299 266 R HA 0.091 4.430 4.340 -0.001 0.000 0.197 266 R C 0.126 176.521 176.300 0.159 0.000 0.971 266 R CA 0.070 56.282 56.100 0.187 0.000 1.030 266 R CB -0.220 30.063 30.300 -0.027 0.000 0.932 266 R HN 0.054 nan 8.270 nan 0.000 0.477 267 V N 2.832 122.840 119.914 0.156 0.000 2.381 267 V HA -0.004 4.116 4.120 -0.001 0.000 0.257 267 V C 0.853 177.092 176.094 0.242 0.000 1.057 267 V CA 0.515 62.861 62.300 0.075 0.000 1.013 267 V CB 0.872 32.611 31.823 -0.139 0.000 1.069 267 V HN 0.121 nan 8.190 nan 0.000 0.484 268 K N 2.466 123.006 120.400 0.233 0.000 2.323 268 K HA 0.159 4.479 4.320 -0.001 0.000 0.197 268 K C 0.765 177.614 176.600 0.416 0.000 1.043 268 K CA 0.457 56.941 56.287 0.329 0.000 0.997 268 K CB 0.462 33.138 32.500 0.294 0.000 0.807 268 K HN 0.755 nan 8.250 nan 0.000 0.497 269 S N -0.335 115.513 115.700 0.246 0.000 2.579 269 S HA 0.705 5.174 4.470 -0.001 0.000 0.272 269 S C -0.564 173.820 174.600 -0.360 0.000 1.141 269 S CA -0.993 57.229 58.200 0.037 0.000 0.843 269 S CB 1.906 64.972 63.200 -0.223 0.000 1.122 269 S HN 0.008 nan 8.310 nan 0.000 0.468 270 I N 1.722 122.056 120.570 -0.394 0.000 2.722 270 I HA 0.554 4.724 4.170 -0.001 0.000 0.295 270 I C -0.529 175.430 176.117 -0.262 0.000 1.161 270 I CA -0.623 60.291 61.300 -0.643 0.000 1.032 270 I CB 2.682 40.139 38.000 -0.905 0.000 1.244 270 I HN 0.927 nan 8.210 nan 0.000 0.421 271 S N 3.776 119.350 115.700 -0.210 0.000 2.600 271 S HA 0.986 5.455 4.470 -0.001 0.000 0.300 271 S C -0.695 173.997 174.600 0.154 0.000 1.087 271 S CA -0.711 57.572 58.200 0.138 0.000 0.965 271 S CB 2.633 65.979 63.200 0.243 0.000 1.089 271 S HN 0.905 nan 8.310 nan 0.000 0.496 272 A N 0.918 123.972 122.820 0.390 0.000 2.612 272 A HA 0.773 5.093 4.320 -0.001 0.000 0.293 272 A C -0.743 177.108 177.584 0.446 0.000 1.075 272 A CA -0.867 51.422 52.037 0.420 0.000 0.680 272 A CB 1.259 20.577 19.000 0.530 0.000 1.279 272 A HN 0.827 nan 8.150 nan 0.000 0.411 273 S N 0.670 116.595 115.700 0.374 0.000 2.422 273 S HA 0.431 4.900 4.470 -0.001 0.000 0.298 273 S C 1.432 176.193 174.600 0.270 0.000 1.118 273 S CA 0.065 58.331 58.200 0.110 0.000 1.083 273 S CB 1.290 64.487 63.200 -0.006 0.000 0.971 273 S HN 1.281 nan 8.310 nan 0.000 0.478 274 G N 2.167 111.057 108.800 0.150 0.000 2.442 274 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 274 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 274 G C 1.049 175.953 174.900 0.007 0.000 1.141 274 G CA 0.575 45.733 45.100 0.097 0.000 0.763 274 G HN 0.944 nan 8.290 nan 0.000 0.554 275 H N -0.491 118.615 119.070 0.060 0.000 2.547 275 H HA 0.347 4.903 4.556 -0.001 0.000 0.266 275 H C 1.500 176.834 175.328 0.010 0.000 0.988 275 H CA 0.235 56.288 56.048 0.007 0.000 1.147 275 H CB 0.240 29.983 29.762 -0.032 0.000 1.365 275 H HN 0.269 nan 8.280 nan 0.000 0.589 276 K N 0.642 121.191 120.400 0.248 0.000 3.502 276 K HA 0.147 4.467 4.320 -0.001 0.000 0.163 276 K C 0.772 177.350 176.600 -0.036 0.000 1.142 276 K CA -0.137 56.215 56.287 0.107 0.000 1.539 276 K CB 0.042 32.703 32.500 0.268 0.000 2.125 276 K HN 0.029 nan 8.250 nan 0.000 0.491 277 F N 1.142 121.284 119.950 0.320 0.000 2.811 277 F HA 0.089 4.615 4.527 -0.001 0.000 0.301 277 F C 1.840 177.842 175.800 0.337 0.000 1.151 277 F CA 0.307 58.503 58.000 0.328 0.000 1.412 277 F CB -0.189 39.035 39.000 0.374 0.000 1.113 277 F HN 0.421 nan 8.300 nan 0.000 0.579 278 G N -0.461 108.459 108.800 0.200 0.000 2.679 278 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.212 278 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.212 278 G C 1.151 176.080 174.900 0.048 0.000 1.137 278 G CA 0.287 45.159 45.100 -0.380 0.000 0.787 278 G HN 0.453 nan 8.290 nan 0.000 0.534 279 L N -2.260 119.017 121.223 0.089 0.000 4.800 279 L HA -0.182 4.157 4.340 -0.001 0.000 0.412 279 L C 1.219 178.114 176.870 0.043 0.000 1.063 279 L CA -0.071 54.807 54.840 0.062 0.000 1.114 279 L CB -2.185 39.871 42.059 -0.005 0.000 2.089 279 L HN 0.404 nan 8.230 nan 0.000 0.686 280 A N 0.134 122.974 122.820 0.033 0.000 2.271 280 A HA 0.761 5.081 4.320 -0.001 0.000 0.288 280 A C -1.985 175.614 177.584 0.025 0.000 1.094 280 A CA -0.988 51.062 52.037 0.022 0.000 0.828 280 A CB 0.264 19.274 19.000 0.017 0.000 1.091 280 A HN 0.035 nan 8.150 nan 0.000 0.493 281 P HA 0.230 nan 4.420 nan 0.000 0.274 281 P C -0.396 176.904 177.300 -0.000 0.000 1.237 281 P CA -0.280 62.792 63.100 -0.047 0.000 0.793 281 P CB 0.308 31.939 31.700 -0.115 0.000 0.977 282 L N 1.069 122.261 121.223 -0.052 0.000 2.615 282 L HA 0.132 4.471 4.340 -0.001 0.000 0.284 282 L C 1.552 178.405 176.870 -0.028 0.000 1.237 282 L CA 1.502 56.270 54.840 -0.120 0.000 0.905 282 L CB -1.010 40.922 42.059 -0.213 0.000 1.149 282 L HN 0.890 nan 8.230 nan 0.000 0.499 283 G N 2.146 111.039 108.800 0.155 0.000 2.155 283 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.135 283 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.135 283 G C -0.491 174.386 174.900 -0.039 0.000 1.023 283 G CA -0.309 44.818 45.100 0.045 0.000 0.688 283 G HN 0.749 nan 8.290 nan 0.000 0.499 284 C N 0.796 120.101 119.300 0.007 0.000 2.505 284 C HA 0.884 5.343 4.460 -0.001 0.000 0.342 284 C C 0.636 175.302 174.990 -0.539 0.000 1.121 284 C CA 0.663 59.483 59.018 -0.330 0.000 1.306 284 C CB 0.466 28.074 27.740 -0.221 0.000 1.897 284 C HN 1.394 nan 8.230 nan 0.000 0.446 285 G N 3.411 111.837 108.800 -0.623 0.000 2.658 285 G HA2 0.822 4.781 3.960 -0.001 0.000 0.292 285 G HA3 0.822 4.781 3.960 -0.001 0.000 0.292 285 G C -2.084 172.404 174.900 -0.687 0.000 1.320 285 G CA -0.603 44.211 45.100 -0.477 0.000 0.933 285 G HN 0.736 nan 8.290 nan 0.000 0.476 286 W N -0.580 120.802 121.300 0.135 0.000 2.998 286 W HA 0.573 5.233 4.660 -0.001 0.000 0.335 286 W C -0.843 175.795 176.519 0.198 0.000 1.110 286 W CA -0.890 56.563 57.345 0.181 0.000 1.230 286 W CB 2.542 32.151 29.460 0.248 0.000 1.405 286 W HN 0.404 nan 8.180 nan 0.000 0.493 287 V N 5.755 125.890 119.914 0.369 0.000 2.638 287 V HA 0.646 4.765 4.120 -0.001 0.000 0.306 287 V C -1.200 174.985 176.094 0.152 0.000 1.052 287 V CA -0.868 61.532 62.300 0.168 0.000 0.885 287 V CB 1.316 33.062 31.823 -0.128 0.000 0.999 287 V HN 0.416 nan 8.190 nan 0.000 0.424 288 I N 5.978 126.652 120.570 0.172 0.000 2.509 288 I HA 0.493 4.663 4.170 -0.001 0.000 0.293 288 I C -0.478 175.755 176.117 0.194 0.000 1.020 288 I CA -0.576 60.910 61.300 0.310 0.000 1.088 288 I CB 1.989 40.291 38.000 0.503 0.000 1.267 288 I HN 0.613 nan 8.210 nan 0.000 0.430 289 W N 4.645 126.114 121.300 0.282 0.000 2.578 289 W HA 0.338 4.998 4.660 -0.001 0.000 0.346 289 W C 1.463 177.908 176.519 -0.124 0.000 1.075 289 W CA -0.593 56.871 57.345 0.199 0.000 1.233 289 W CB 1.875 31.431 29.460 0.161 0.000 1.358 289 W HN 0.657 nan 8.180 nan 0.000 0.574 290 R N 0.664 121.142 120.500 -0.038 0.000 2.096 290 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 290 R C -0.456 175.706 176.300 -0.230 0.000 1.127 290 R CA 2.098 57.891 56.100 -0.511 0.000 0.968 290 R CB -0.068 30.092 30.300 -0.234 0.000 0.861 290 R HN 0.552 nan 8.270 nan 0.000 0.440 291 D N -2.776 117.614 120.400 -0.016 0.000 2.713 291 D HA -0.024 4.615 4.640 -0.001 0.000 0.306 291 D C -0.199 176.123 176.300 0.036 0.000 1.299 291 D CA -0.689 53.309 54.000 -0.004 0.000 0.823 291 D CB 0.489 41.277 40.800 -0.019 0.000 1.353 291 D HN -0.025 nan 8.370 nan 0.000 0.447 292 E N -0.512 119.691 120.200 0.004 0.000 2.118 292 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 292 E C 1.133 177.712 176.600 -0.035 0.000 0.992 292 E CA 1.512 57.897 56.400 -0.024 0.000 0.804 292 E CB 0.081 29.764 29.700 -0.028 0.000 0.741 292 E HN 0.484 nan 8.360 nan 0.000 0.458 293 E N -0.480 119.717 120.200 -0.005 0.000 2.268 293 E HA -0.091 4.258 4.350 -0.001 0.000 0.195 293 E C 1.589 178.205 176.600 0.028 0.000 0.995 293 E CA 0.906 57.309 56.400 0.005 0.000 0.836 293 E CB -0.007 29.706 29.700 0.022 0.000 0.763 293 E HN 0.379 nan 8.360 nan 0.000 0.491 294 A N -0.015 122.844 122.820 0.065 0.000 2.167 294 A HA 0.022 4.341 4.320 -0.001 0.000 0.214 294 A C 0.734 178.334 177.584 0.026 0.000 1.151 294 A CA 0.229 52.358 52.037 0.154 0.000 0.735 294 A CB 0.082 19.278 19.000 0.327 0.000 0.802 294 A HN 0.185 nan 8.150 nan 0.000 0.467 295 L N 1.002 122.097 121.223 -0.214 0.000 2.301 295 L HA 0.503 4.843 4.340 -0.001 0.000 0.278 295 L C -2.860 173.804 176.870 -0.345 0.000 1.022 295 L CA -2.661 51.866 54.840 -0.522 0.000 0.854 295 L CB 1.099 42.666 42.059 -0.820 0.000 1.226 295 L HN -0.149 nan 8.230 nan 0.000 0.429 296 P HA 0.063 nan 4.420 nan 0.000 0.263 296 P C 0.200 177.320 177.300 -0.299 0.000 1.195 296 P CA 0.001 62.992 63.100 -0.181 0.000 0.762 296 P CB 0.564 32.224 31.700 -0.066 0.000 0.799 297 Q N 2.696 122.372 119.800 -0.208 0.000 2.226 297 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 297 Q C 1.573 177.414 176.000 -0.266 0.000 0.975 297 Q CA 1.349 57.016 55.803 -0.227 0.000 0.866 297 Q CB -0.053 28.597 28.738 -0.147 0.000 0.915 297 Q HN 0.606 nan 8.270 nan 0.000 0.440 298 E N 0.188 120.257 120.200 -0.220 0.000 2.333 298 E HA -0.141 4.208 4.350 -0.001 0.000 0.198 298 E C 1.657 178.044 176.600 -0.356 0.000 1.007 298 E CA 0.605 56.877 56.400 -0.213 0.000 0.845 298 E CB -0.304 29.383 29.700 -0.022 0.000 0.766 298 E HN 0.380 nan 8.360 nan 0.000 0.507 299 L N 0.948 121.852 121.223 -0.532 0.000 2.567 299 L HA 0.123 4.462 4.340 -0.001 0.000 0.225 299 L C 0.545 177.126 176.870 -0.482 0.000 1.119 299 L CA -0.089 54.358 54.840 -0.655 0.000 0.871 299 L CB 0.474 41.834 42.059 -1.165 0.000 1.036 299 L HN -0.126 nan 8.230 nan 0.000 0.459 300 V N 0.040 119.700 119.914 -0.422 0.000 2.439 300 V HA 0.264 4.383 4.120 -0.001 0.000 0.282 300 V C -0.543 175.432 176.094 -0.198 0.000 1.039 300 V CA -0.340 61.827 62.300 -0.221 0.000 0.913 300 V CB 1.463 33.141 31.823 -0.241 0.000 0.983 300 V HN -0.078 nan 8.190 nan 0.000 0.460 301 F N 3.359 123.308 119.950 -0.001 0.000 2.402 301 F HA 0.476 5.003 4.527 -0.001 0.000 0.355 301 F C 0.587 176.412 175.800 0.041 0.000 1.123 301 F CA -0.739 57.283 58.000 0.038 0.000 1.021 301 F CB 1.268 40.324 39.000 0.093 0.000 1.160 301 F HN 0.409 nan 8.300 nan 0.000 0.451 302 N N 2.739 121.515 118.700 0.127 0.000 2.514 302 N HA 0.424 5.164 4.740 -0.001 0.000 0.277 302 N C -0.596 174.989 175.510 0.125 0.000 1.126 302 N CA -0.152 52.954 53.050 0.093 0.000 0.978 302 N CB 1.895 40.405 38.487 0.038 0.000 1.106 302 N HN 0.420 nan 8.380 nan 0.000 0.461 303 V N -1.218 118.755 119.914 0.097 0.000 2.960 303 V HA 0.503 4.623 4.120 -0.001 0.000 0.315 303 V C -0.183 175.964 176.094 0.088 0.000 1.087 303 V CA -1.101 61.256 62.300 0.094 0.000 0.982 303 V CB 1.892 33.759 31.823 0.072 0.000 1.039 303 V HN 0.379 nan 8.190 nan 0.000 0.437 304 D N 2.003 122.458 120.400 0.091 0.000 2.455 304 D HA 0.240 4.879 4.640 -0.001 0.000 0.241 304 D C -1.034 175.366 176.300 0.166 0.000 1.138 304 D CA 1.025 55.082 54.000 0.095 0.000 0.877 304 D CB 0.663 41.503 40.800 0.066 0.000 1.187 304 D HN 0.805 nan 8.370 nan 0.000 0.451 305 Y N 2.595 122.885 120.300 -0.016 0.000 2.325 305 Y HA 0.183 4.733 4.550 -0.001 0.000 0.336 305 Y C -0.404 175.483 175.900 -0.022 0.000 1.130 305 Y CA -0.782 57.301 58.100 -0.027 0.000 1.264 305 Y CB 0.178 38.616 38.460 -0.037 0.000 1.128 305 Y HN 0.410 nan 8.280 nan 0.000 0.469 306 L N 5.876 126.865 121.223 -0.390 0.000 3.746 306 L HA -0.278 4.062 4.340 -0.001 0.000 0.542 306 L C 1.200 177.954 176.870 -0.192 0.000 1.268 306 L CA 1.198 55.813 54.840 -0.375 0.000 0.818 306 L CB -1.339 40.345 42.059 -0.625 0.000 1.472 306 L HN 1.138 nan 8.230 nan 0.000 0.843 307 G N -1.012 107.724 108.800 -0.106 0.000 2.196 307 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.268 307 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.268 307 G C 0.565 175.445 174.900 -0.032 0.000 0.975 307 G CA 0.404 45.469 45.100 -0.059 0.000 0.648 307 G HN 1.270 nan 8.290 nan 0.000 0.538 308 G N -1.893 106.894 108.800 -0.022 0.000 3.176 308 G HA2 0.712 4.672 3.960 -0.001 0.000 0.272 308 G HA3 0.712 4.672 3.960 -0.001 0.000 0.272 308 G C -0.964 173.975 174.900 0.064 0.000 1.349 308 G CA -0.346 44.768 45.100 0.023 0.000 0.953 308 G HN 0.437 nan 8.290 nan 0.000 0.559 309 Q N -0.652 119.197 119.800 0.081 0.000 2.345 309 Q HA 0.487 4.827 4.340 -0.001 0.000 0.275 309 Q C -1.547 174.504 176.000 0.084 0.000 1.063 309 Q CA -0.611 55.245 55.803 0.087 0.000 0.819 309 Q CB 3.251 32.020 28.738 0.052 0.000 1.356 309 Q HN 0.522 nan 8.270 nan 0.000 0.418 310 I N 0.538 121.150 120.570 0.070 0.000 2.474 310 I HA 0.586 4.756 4.170 -0.001 0.000 0.294 310 I C -0.281 175.843 176.117 0.012 0.000 1.005 310 I CA -0.573 60.735 61.300 0.014 0.000 1.113 310 I CB 1.451 39.397 38.000 -0.089 0.000 1.289 310 I HN 0.728 nan 8.210 nan 0.000 0.436 311 G N 4.833 113.640 108.800 0.013 0.000 2.349 311 G HA2 0.444 4.403 3.960 -0.001 0.000 0.281 311 G HA3 0.444 4.403 3.960 -0.001 0.000 0.281 311 G C -0.174 174.767 174.900 0.068 0.000 1.182 311 G CA -0.172 44.946 45.100 0.029 0.000 0.899 311 G HN 0.683 nan 8.290 nan 0.000 0.455 312 T N -0.567 114.062 114.554 0.125 0.000 2.918 312 T HA 0.700 5.050 4.350 -0.001 0.000 0.286 312 T C -1.112 173.795 174.700 0.345 0.000 1.026 312 T CA -0.904 61.316 62.100 0.201 0.000 1.031 312 T CB 1.977 70.940 68.868 0.157 0.000 1.046 312 T HN 0.328 nan 8.240 nan 0.000 0.479 313 F N 1.793 121.843 119.950 0.167 0.000 2.745 313 F HA 0.726 5.253 4.527 -0.001 0.000 0.343 313 F C -0.954 174.965 175.800 0.199 0.000 1.196 313 F CA -1.455 56.638 58.000 0.154 0.000 1.021 313 F CB 0.857 39.893 39.000 0.060 0.000 1.297 313 F HN 1.157 nan 8.300 nan 0.000 0.486 314 A N 6.091 129.016 122.820 0.175 0.000 2.577 314 A HA 0.632 4.952 4.320 -0.001 0.000 0.297 314 A C -0.575 177.043 177.584 0.056 0.000 1.060 314 A CA -0.508 51.565 52.037 0.060 0.000 0.697 314 A CB 0.853 19.977 19.000 0.206 0.000 1.281 314 A HN 0.610 nan 8.150 nan 0.000 0.402 315 I N 0.746 121.318 120.570 0.002 0.000 2.512 315 I HA -0.002 4.167 4.170 -0.001 0.000 0.247 315 I C 0.853 177.015 176.117 0.076 0.000 1.094 315 I CA 0.150 61.484 61.300 0.056 0.000 1.427 315 I CB -0.098 37.941 38.000 0.064 0.000 1.149 315 I HN 0.624 nan 8.210 nan 0.000 0.438 316 N N 0.729 119.453 118.700 0.039 0.000 2.381 316 N HA 0.007 4.746 4.740 -0.001 0.000 0.241 316 N C 0.053 175.666 175.510 0.172 0.000 1.279 316 N CA 0.400 53.489 53.050 0.065 0.000 0.896 316 N CB 1.209 39.679 38.487 -0.028 0.000 1.118 316 N HN 0.029 nan 8.380 nan 0.000 0.438 317 F N 0.261 120.235 119.950 0.040 0.000 2.243 317 F HA 0.240 4.767 4.527 -0.001 0.000 0.205 317 F C 0.811 176.678 175.800 0.112 0.000 1.141 317 F CA -0.213 57.835 58.000 0.080 0.000 1.193 317 F CB -0.341 38.682 39.000 0.038 0.000 1.576 317 F HN 0.211 nan 8.300 nan 0.000 0.484 318 S N 1.954 117.810 115.700 0.259 0.000 2.549 318 S HA 0.452 4.922 4.470 -0.001 0.000 0.283 318 S C -0.683 173.959 174.600 0.070 0.000 1.320 318 S CA -0.272 58.001 58.200 0.121 0.000 1.058 318 S CB 0.046 63.352 63.200 0.177 0.000 0.882 318 S HN 0.504 nan 8.310 nan 0.000 0.498 319 R N 1.396 121.918 120.500 0.037 0.000 2.825 319 R HA 0.391 4.730 4.340 -0.001 0.000 0.274 319 R C -3.682 172.609 176.300 -0.014 0.000 1.026 319 R CA -1.695 54.399 56.100 -0.010 0.000 0.867 319 R CB 0.292 30.552 30.300 -0.067 0.000 1.268 319 R HN 0.282 nan 8.270 nan 0.000 0.491 320 P HA 0.137 nan 4.420 nan 0.000 0.274 320 P C -0.242 177.040 177.300 -0.030 0.000 1.231 320 P CA -0.249 62.816 63.100 -0.058 0.000 0.790 320 P CB 1.377 33.035 31.700 -0.070 0.000 0.951 321 A N 2.069 124.882 122.820 -0.012 0.000 2.348 321 A HA 0.265 4.584 4.320 -0.001 0.000 0.224 321 A C 2.075 179.672 177.584 0.022 0.000 1.227 321 A CA 0.825 52.904 52.037 0.070 0.000 0.885 321 A CB -1.070 17.971 19.000 0.068 0.000 0.933 321 A HN 0.587 nan 8.150 nan 0.000 0.506 322 G N 0.098 108.882 108.800 -0.027 0.000 2.442 322 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 322 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 322 G C 1.436 176.321 174.900 -0.026 0.000 1.141 322 G CA 1.238 46.320 45.100 -0.031 0.000 0.763 322 G HN 0.540 nan 8.290 nan 0.000 0.554 323 Q N -0.459 119.311 119.800 -0.049 0.000 2.119 323 Q HA 0.050 4.389 4.340 -0.001 0.000 0.201 323 Q C 2.651 178.643 176.000 -0.014 0.000 0.972 323 Q CA 1.063 56.833 55.803 -0.055 0.000 0.847 323 Q CB -0.419 28.260 28.738 -0.098 0.000 0.903 323 Q HN 0.361 nan 8.270 nan 0.000 0.433 324 V N -0.182 119.738 119.914 0.011 0.000 2.548 324 V HA -0.167 3.953 4.120 -0.001 0.000 0.249 324 V C 1.684 177.867 176.094 0.148 0.000 1.055 324 V CA 1.238 63.608 62.300 0.117 0.000 1.065 324 V CB -0.153 31.785 31.823 0.192 0.000 0.681 324 V HN 0.375 nan 8.190 nan 0.000 0.462 325 I N 0.729 121.367 120.570 0.113 0.000 2.202 325 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 325 I C 2.783 178.992 176.117 0.154 0.000 1.091 325 I CA 1.545 62.928 61.300 0.139 0.000 1.368 325 I CB -0.645 37.408 38.000 0.089 0.000 1.058 325 I HN 0.381 nan 8.210 nan 0.000 0.410 326 A N 0.080 122.948 122.820 0.080 0.000 1.902 326 A HA -0.306 4.014 4.320 -0.001 0.000 0.217 326 A C 2.236 179.880 177.584 0.101 0.000 1.181 326 A CA 2.062 54.148 52.037 0.082 0.000 0.623 326 A CB -0.682 18.318 19.000 0.000 0.000 0.818 326 A HN 0.436 nan 8.150 nan 0.000 0.443 327 Q N -1.531 118.281 119.800 0.019 0.000 2.061 327 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 327 Q C 1.870 177.630 176.000 -0.401 0.000 0.984 327 Q CA 2.274 57.965 55.803 -0.186 0.000 0.846 327 Q CB -0.594 28.092 28.738 -0.087 0.000 0.902 327 Q HN 0.696 nan 8.270 nan 0.000 0.421 328 Y N -0.252 119.897 120.300 -0.251 0.000 2.181 328 Y HA -0.276 4.274 4.550 -0.001 0.000 0.288 328 Y C 2.040 177.952 175.900 0.019 0.000 1.146 328 Y CA 1.810 59.830 58.100 -0.134 0.000 1.164 328 Y CB -0.809 37.675 38.460 0.040 0.000 0.982 328 Y HN 0.399 nan 8.280 nan 0.000 0.515 329 Y N 1.005 121.289 120.300 -0.027 0.000 2.165 329 Y HA -0.221 4.329 4.550 -0.001 0.000 0.286 329 Y C 2.156 178.032 175.900 -0.041 0.000 1.155 329 Y CA 2.217 60.276 58.100 -0.068 0.000 1.164 329 Y CB -0.397 38.056 38.460 -0.011 0.000 0.978 329 Y HN 0.092 nan 8.280 nan 0.000 0.513 330 E N 0.004 120.107 120.200 -0.161 0.000 2.077 330 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 330 E C 2.104 178.779 176.600 0.126 0.000 0.989 330 E CA 1.098 57.408 56.400 -0.149 0.000 0.800 330 E CB -0.614 29.113 29.700 0.045 0.000 0.746 330 E HN 0.467 nan 8.360 nan 0.000 0.452 331 F N 1.075 121.044 119.950 0.032 0.000 2.069 331 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 331 F C 2.486 178.225 175.800 -0.102 0.000 1.113 331 F CA 0.725 58.747 58.000 0.036 0.000 1.214 331 F CB -1.234 37.768 39.000 0.003 0.000 0.978 331 F HN -0.014 nan 8.300 nan 0.000 0.474 332 L N -0.755 120.419 121.223 -0.082 0.000 2.056 332 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 332 L C 2.759 179.529 176.870 -0.167 0.000 1.078 332 L CA 1.182 55.914 54.840 -0.180 0.000 0.749 332 L CB -0.578 41.293 42.059 -0.314 0.000 0.901 332 L HN 0.045 nan 8.230 nan 0.000 0.433 333 R N 0.771 121.084 120.500 -0.312 0.000 2.090 333 R HA -0.092 4.248 4.340 -0.001 0.000 0.228 333 R C 2.020 178.214 176.300 -0.177 0.000 1.110 333 R CA 1.451 57.351 56.100 -0.333 0.000 0.973 333 R CB -0.097 29.752 30.300 -0.753 0.000 0.869 333 R HN 0.369 nan 8.270 nan 0.000 0.440 334 L N -0.766 120.384 121.223 -0.123 0.000 2.316 334 L HA 0.208 4.548 4.340 -0.001 0.000 0.207 334 L C 1.379 178.282 176.870 0.056 0.000 1.070 334 L CA 0.464 55.271 54.840 -0.055 0.000 0.820 334 L CB -0.515 41.442 42.059 -0.169 0.000 0.992 334 L HN 0.389 nan 8.230 nan 0.000 0.466 335 G N 0.669 109.546 108.800 0.128 0.000 2.668 335 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.266 335 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.266 335 G C 0.631 175.639 174.900 0.180 0.000 1.328 335 G CA 0.715 45.890 45.100 0.124 0.000 0.911 335 G HN 0.331 nan 8.290 nan 0.000 0.567 336 R N 0.167 120.759 120.500 0.153 0.000 2.096 336 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 336 R C 2.542 178.949 176.300 0.178 0.000 1.127 336 R CA 2.111 58.359 56.100 0.247 0.000 0.968 336 R CB -0.383 30.054 30.300 0.228 0.000 0.861 336 R HN 0.761 nan 8.270 nan 0.000 0.440 337 E N -0.791 119.480 120.200 0.118 0.000 2.038 337 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 337 E C 1.777 178.408 176.600 0.052 0.000 1.000 337 E CA 1.570 58.020 56.400 0.082 0.000 0.803 337 E CB -0.316 29.417 29.700 0.055 0.000 0.750 337 E HN 0.514 nan 8.360 nan 0.000 0.448 338 G N -0.657 108.160 108.800 0.028 0.000 2.402 338 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 338 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 338 G C 1.186 176.018 174.900 -0.113 0.000 1.162 338 G CA 0.776 45.852 45.100 -0.040 0.000 0.777 338 G HN 0.287 nan 8.290 nan 0.000 0.539 339 Y N 1.498 121.648 120.300 -0.250 0.000 2.165 339 Y HA -0.141 4.409 4.550 -0.001 0.000 0.286 339 Y C 3.363 179.080 175.900 -0.305 0.000 1.155 339 Y CA 1.853 59.673 58.100 -0.467 0.000 1.164 339 Y CB -0.604 37.048 38.460 -1.346 0.000 0.978 339 Y HN 0.140 nan 8.280 nan 0.000 0.513 340 T N -0.071 114.482 114.554 -0.002 0.000 2.684 340 T HA -0.235 4.115 4.350 -0.001 0.000 0.267 340 T C 1.806 176.569 174.700 0.105 0.000 1.036 340 T CA 1.940 64.126 62.100 0.144 0.000 1.148 340 T CB -0.255 68.725 68.868 0.187 0.000 0.863 340 T HN 0.271 nan 8.240 nan 0.000 0.436 341 K N 0.375 120.806 120.400 0.052 0.000 2.057 341 K HA -0.032 4.287 4.320 -0.001 0.000 0.207 341 K C 2.328 178.947 176.600 0.032 0.000 1.049 341 K CA 0.895 57.205 56.287 0.038 0.000 0.931 341 K CB -0.391 32.115 32.500 0.011 0.000 0.714 341 K HN 0.131 nan 8.250 nan 0.000 0.440 342 V N 1.641 121.553 119.914 -0.003 0.000 2.307 342 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 342 V C 2.316 178.458 176.094 0.080 0.000 1.045 342 V CA 1.573 63.873 62.300 -0.000 0.000 1.024 342 V CB -0.397 31.378 31.823 -0.080 0.000 0.651 342 V HN 0.334 nan 8.190 nan 0.000 0.449 343 Q N 0.015 119.898 119.800 0.138 0.000 2.079 343 Q HA -0.171 4.169 4.340 -0.001 0.000 0.200 343 Q C 2.022 178.194 176.000 0.287 0.000 0.974 343 Q CA 1.545 57.492 55.803 0.239 0.000 0.840 343 Q CB -0.834 28.122 28.738 0.363 0.000 0.898 343 Q HN 0.730 nan 8.270 nan 0.000 0.430 344 N N 0.815 119.665 118.700 0.251 0.000 2.094 344 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 344 N C 1.792 177.401 175.510 0.166 0.000 1.023 344 N CA 1.119 54.303 53.050 0.223 0.000 0.857 344 N CB -0.096 38.469 38.487 0.131 0.000 1.013 344 N HN 0.275 nan 8.380 nan 0.000 0.426 345 A N 0.475 123.356 122.820 0.103 0.000 1.908 345 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 345 A C 2.371 179.990 177.584 0.060 0.000 1.181 345 A CA 1.567 53.637 52.037 0.054 0.000 0.627 345 A CB -0.633 18.379 19.000 0.020 0.000 0.818 345 A HN 0.196 nan 8.150 nan 0.000 0.445 346 S N -1.516 114.227 115.700 0.072 0.000 2.368 346 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 346 S C 1.834 176.430 174.600 -0.007 0.000 1.030 346 S CA 1.564 59.784 58.200 0.032 0.000 0.999 346 S CB -0.529 62.681 63.200 0.016 0.000 0.844 346 S HN 0.659 nan 8.310 nan 0.000 0.459 347 Y N 1.804 122.136 120.300 0.053 0.000 2.242 347 Y HA -0.108 4.441 4.550 -0.001 0.000 0.291 347 Y C 2.697 178.610 175.900 0.022 0.000 1.137 347 Y CA 1.244 59.359 58.100 0.024 0.000 1.181 347 Y CB -0.494 37.975 38.460 0.015 0.000 0.989 347 Y HN 0.322 nan 8.280 nan 0.000 0.527 348 Q N -0.033 119.868 119.800 0.168 0.000 2.084 348 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 348 Q C 2.136 178.180 176.000 0.074 0.000 0.978 348 Q CA 2.053 57.910 55.803 0.091 0.000 0.844 348 Q CB -0.212 28.553 28.738 0.045 0.000 0.898 348 Q HN 0.350 nan 8.270 nan 0.000 0.426 349 V N 1.091 121.035 119.914 0.051 0.000 2.358 349 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 349 V C 2.419 178.577 176.094 0.107 0.000 1.047 349 V CA 1.701 64.030 62.300 0.047 0.000 1.035 349 V CB -1.016 30.787 31.823 -0.033 0.000 0.658 349 V HN 0.523 nan 8.190 nan 0.000 0.452 350 A N 0.081 122.952 122.820 0.086 0.000 1.902 350 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 350 A C 2.439 180.050 177.584 0.045 0.000 1.181 350 A CA 2.135 54.212 52.037 0.067 0.000 0.623 350 A CB -0.814 18.210 19.000 0.040 0.000 0.818 350 A HN 0.566 nan 8.150 nan 0.000 0.443 351 A N -1.304 121.555 122.820 0.065 0.000 1.902 351 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 351 A C 2.151 179.741 177.584 0.009 0.000 1.181 351 A CA 1.755 53.806 52.037 0.023 0.000 0.623 351 A CB -0.895 18.131 19.000 0.043 0.000 0.818 351 A HN 0.833 nan 8.150 nan 0.000 0.443 352 Y N 0.493 120.752 120.300 -0.068 0.000 2.165 352 Y HA -0.179 4.370 4.550 -0.001 0.000 0.286 352 Y C 1.887 177.722 175.900 -0.108 0.000 1.155 352 Y CA 1.955 60.004 58.100 -0.086 0.000 1.164 352 Y CB -0.320 38.090 38.460 -0.083 0.000 0.978 352 Y HN 0.209 nan 8.280 nan 0.000 0.513 353 L N -0.323 120.767 121.223 -0.221 0.000 2.072 353 L HA -0.134 4.206 4.340 -0.001 0.000 0.205 353 L C 2.818 179.517 176.870 -0.286 0.000 1.079 353 L CA 0.986 55.630 54.840 -0.327 0.000 0.752 353 L CB -0.957 41.020 42.059 -0.137 0.000 0.906 353 L HN 0.357 nan 8.230 nan 0.000 0.436 354 A N -0.387 122.308 122.820 -0.209 0.000 1.877 354 A HA -0.265 4.054 4.320 -0.001 0.000 0.216 354 A C 2.081 179.384 177.584 -0.468 0.000 1.186 354 A CA 1.921 53.761 52.037 -0.328 0.000 0.620 354 A CB -0.623 18.173 19.000 -0.340 0.000 0.822 354 A HN 0.364 nan 8.150 nan 0.000 0.443 355 D N -0.605 119.589 120.400 -0.342 0.000 2.116 355 D HA -0.152 4.487 4.640 -0.001 0.000 0.193 355 D C 1.839 177.979 176.300 -0.266 0.000 0.998 355 D CA 1.436 55.268 54.000 -0.280 0.000 0.836 355 D CB -0.012 40.677 40.800 -0.185 0.000 0.951 355 D HN 0.463 nan 8.370 nan 0.000 0.449 356 E N 0.067 120.061 120.200 -0.343 0.000 2.122 356 E HA -0.013 4.336 4.350 -0.001 0.000 0.190 356 E C 2.477 178.927 176.600 -0.251 0.000 0.977 356 E CA 0.050 56.255 56.400 -0.324 0.000 0.820 356 E CB 0.024 29.418 29.700 -0.509 0.000 0.770 356 E HN 0.428 nan 8.360 nan 0.000 0.462 357 I N 1.426 121.819 120.570 -0.295 0.000 2.493 357 I HA -0.193 3.976 4.170 -0.001 0.000 0.254 357 I C 2.434 178.579 176.117 0.045 0.000 1.160 357 I CA 0.716 61.855 61.300 -0.268 0.000 1.445 357 I CB -0.237 37.421 38.000 -0.571 0.000 1.086 357 I HN -0.027 nan 8.210 nan 0.000 0.433 358 A N 1.172 124.027 122.820 0.058 0.000 1.940 358 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 358 A C 2.177 179.802 177.584 0.069 0.000 1.176 358 A CA 1.720 53.854 52.037 0.162 0.000 0.631 358 A CB -0.426 18.532 19.000 -0.071 0.000 0.814 358 A HN 0.363 nan 8.150 nan 0.000 0.446 359 K N -0.351 120.047 120.400 -0.002 0.000 2.486 359 K HA 0.199 4.519 4.320 -0.001 0.000 0.194 359 K C 1.084 177.684 176.600 -0.000 0.000 1.033 359 K CA 0.491 56.769 56.287 -0.016 0.000 1.004 359 K CB -0.085 32.395 32.500 -0.033 0.000 0.798 359 K HN 0.475 nan 8.250 nan 0.000 0.495 360 L N -0.542 120.708 121.223 0.046 0.000 2.585 360 L HA 0.229 4.568 4.340 -0.001 0.000 0.226 360 L C 0.853 177.731 176.870 0.014 0.000 1.113 360 L CA -0.328 54.568 54.840 0.095 0.000 0.876 360 L CB 0.494 42.694 42.059 0.236 0.000 1.072 360 L HN 0.186 nan 8.230 nan 0.000 0.468 361 G N -0.364 108.275 108.800 -0.268 0.000 2.506 361 G HA2 0.299 4.259 3.960 -0.001 0.000 0.292 361 G HA3 0.299 4.259 3.960 -0.001 0.000 0.292 361 G C -2.943 171.420 174.900 -0.895 0.000 1.425 361 G CA -0.471 44.235 45.100 -0.657 0.000 0.788 361 G HN -0.321 nan 8.290 nan 0.000 0.490 362 P HA 0.298 nan 4.420 nan 0.000 0.237 362 P C -1.334 175.799 177.300 -0.278 0.000 1.788 362 P CA -0.035 62.839 63.100 -0.376 0.000 1.061 362 P CB -0.545 31.029 31.700 -0.209 0.000 1.967 363 Y N -0.312 119.988 120.300 0.001 0.000 2.409 363 Y HA 0.489 5.039 4.550 -0.001 0.000 0.339 363 Y C 0.900 176.774 175.900 -0.044 0.000 1.033 363 Y CA -1.720 56.331 58.100 -0.080 0.000 1.094 363 Y CB 1.642 39.895 38.460 -0.345 0.000 1.210 363 Y HN 0.194 nan 8.280 nan 0.000 0.456 364 E N 2.427 122.686 120.200 0.099 0.000 2.158 364 E HA 0.456 4.806 4.350 -0.001 0.000 0.271 364 E C -1.775 174.827 176.600 0.003 0.000 0.911 364 E CA -0.586 55.881 56.400 0.113 0.000 0.767 364 E CB 0.790 30.544 29.700 0.090 0.000 1.120 364 E HN 0.452 nan 8.360 nan 0.000 0.405 365 F N 4.208 124.227 119.950 0.116 0.000 2.394 365 F HA 0.319 4.846 4.527 -0.001 0.000 0.340 365 F C 1.014 176.866 175.800 0.086 0.000 1.105 365 F CA -0.373 57.696 58.000 0.114 0.000 1.124 365 F CB 0.931 39.968 39.000 0.062 0.000 1.145 365 F HN 0.548 nan 8.300 nan 0.000 0.505 366 I N 0.830 121.526 120.570 0.209 0.000 3.081 366 I HA 0.052 4.221 4.170 -0.001 0.000 0.274 366 I C 0.200 176.404 176.117 0.145 0.000 1.178 366 I CA 0.717 62.105 61.300 0.147 0.000 1.460 366 I CB 0.539 38.592 38.000 0.089 0.000 1.137 366 I HN 0.482 nan 8.210 nan 0.000 0.443 367 C N 0.545 119.951 119.300 0.177 0.000 2.535 367 C HA 0.468 4.928 4.460 -0.001 0.000 0.319 367 C C 1.034 176.128 174.990 0.174 0.000 1.171 367 C CA -0.233 58.860 59.018 0.124 0.000 1.394 367 C CB 0.732 28.509 27.740 0.061 0.000 1.990 367 C HN 0.490 nan 8.230 nan 0.000 0.466 368 T N 0.307 114.912 114.554 0.086 0.000 3.200 368 T HA 0.389 4.738 4.350 -0.001 0.000 0.284 368 T C 1.097 175.807 174.700 0.018 0.000 1.009 368 T CA 0.775 62.889 62.100 0.022 0.000 0.907 368 T CB 0.040 68.850 68.868 -0.096 0.000 1.120 368 T HN 2.222 nan 8.240 nan 0.000 0.534 369 G N 1.995 110.824 108.800 0.048 0.000 2.198 369 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.257 369 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.257 369 G C -0.071 174.935 174.900 0.177 0.000 1.042 369 G CA -0.377 44.796 45.100 0.122 0.000 0.791 369 G HN 0.689 nan 8.290 nan 0.000 0.502 370 R N 0.253 120.786 120.500 0.055 0.000 2.340 370 R HA 0.398 4.737 4.340 -0.001 0.000 0.300 370 R C -0.771 175.452 176.300 -0.129 0.000 1.069 370 R CA -1.352 54.729 56.100 -0.032 0.000 0.984 370 R CB 1.045 31.325 30.300 -0.034 0.000 1.003 370 R HN 0.111 nan 8.270 nan 0.000 0.459 371 P HA -0.171 nan 4.420 nan 0.000 0.220 371 P C 0.052 177.262 177.300 -0.150 0.000 1.148 371 P CA 1.220 63.926 63.100 -0.656 0.000 0.803 371 P CB 0.198 31.383 31.700 -0.858 0.000 0.782 372 D N -0.291 120.079 120.400 -0.049 0.000 2.347 372 D HA -0.108 4.532 4.640 -0.001 0.000 0.215 372 D C 1.422 177.872 176.300 0.249 0.000 0.976 372 D CA 0.648 54.714 54.000 0.110 0.000 0.884 372 D CB -0.231 40.602 40.800 0.055 0.000 0.915 372 D HN 0.256 nan 8.370 nan 0.000 0.526 373 E N -0.260 119.999 120.200 0.099 0.000 2.413 373 E HA 0.331 4.681 4.350 -0.001 0.000 0.203 373 E C 0.825 177.217 176.600 -0.346 0.000 0.957 373 E CA 0.264 56.713 56.400 0.081 0.000 0.950 373 E CB 1.135 30.849 29.700 0.024 0.000 0.957 373 E HN 0.337 nan 8.360 nan 0.000 0.497 374 G N 0.557 108.914 108.800 -0.739 0.000 2.392 374 G HA2 0.202 4.161 3.960 -0.001 0.000 0.260 374 G HA3 0.202 4.161 3.960 -0.001 0.000 0.260 374 G C -1.262 173.146 174.900 -0.822 0.000 1.226 374 G CA -0.528 43.744 45.100 -1.380 0.000 0.913 374 G HN 0.122 nan 8.290 nan 0.000 0.483 375 I N -1.151 119.071 120.570 -0.581 0.000 2.918 375 I HA 0.713 4.882 4.170 -0.001 0.000 0.316 375 I C -2.385 173.505 176.117 -0.379 0.000 1.001 375 I CA -2.646 58.385 61.300 -0.448 0.000 1.142 375 I CB 2.157 39.888 38.000 -0.449 0.000 1.356 375 I HN 0.139 nan 8.210 nan 0.000 0.524 376 P HA 0.299 nan 4.420 nan 0.000 0.256 376 P C -1.005 176.170 177.300 -0.207 0.000 1.688 376 P CA 0.095 62.882 63.100 -0.521 0.000 1.162 376 P CB 0.005 31.293 31.700 -0.686 0.000 1.870 377 A N 2.053 124.793 122.820 -0.134 0.000 2.515 377 A HA 0.721 5.041 4.320 -0.001 0.000 0.296 377 A C -1.158 176.426 177.584 -0.000 0.000 1.094 377 A CA -0.672 51.313 52.037 -0.088 0.000 0.718 377 A CB 1.633 20.558 19.000 -0.126 0.000 1.307 377 A HN 0.106 nan 8.150 nan 0.000 0.408 378 V N 0.245 120.186 119.914 0.045 0.000 2.444 378 V HA 0.566 4.685 4.120 -0.001 0.000 0.294 378 V C -0.656 175.540 176.094 0.171 0.000 1.022 378 V CA -0.526 61.869 62.300 0.159 0.000 0.850 378 V CB 1.039 32.972 31.823 0.182 0.000 0.992 378 V HN 1.076 nan 8.190 nan 0.000 0.426 379 C N 7.571 127.000 119.300 0.214 0.000 2.535 379 C HA 0.941 5.401 4.460 -0.001 0.000 0.319 379 C C -0.928 174.098 174.990 0.060 0.000 1.171 379 C CA -0.741 58.310 59.018 0.055 0.000 1.394 379 C CB 0.290 28.051 27.740 0.035 0.000 1.990 379 C HN 0.908 nan 8.230 nan 0.000 0.466 380 F N 3.941 123.711 119.950 -0.299 0.000 2.693 380 F HA 0.802 5.329 4.527 -0.001 0.000 0.309 380 F C -1.155 174.412 175.800 -0.388 0.000 1.129 380 F CA -0.901 56.800 58.000 -0.498 0.000 0.948 380 F CB 1.060 39.401 39.000 -1.098 0.000 1.315 380 F HN 0.635 nan 8.300 nan 0.000 0.447 381 K N 1.854 122.190 120.400 -0.106 0.000 2.444 381 K HA 0.698 5.017 4.320 -0.001 0.000 0.252 381 K C -1.430 175.229 176.600 0.099 0.000 0.993 381 K CA -1.048 55.181 56.287 -0.096 0.000 0.847 381 K CB 2.441 34.881 32.500 -0.099 0.000 1.340 381 K HN 0.825 nan 8.250 nan 0.000 0.446 382 L N 1.849 123.126 121.223 0.090 0.000 2.490 382 L HA 0.132 4.471 4.340 -0.001 0.000 0.274 382 L C 0.563 177.466 176.870 0.056 0.000 1.201 382 L CA -0.215 54.702 54.840 0.128 0.000 0.869 382 L CB 0.259 42.337 42.059 0.031 0.000 1.123 382 L HN 0.630 nan 8.230 nan 0.000 0.484 383 K N 2.479 122.907 120.400 0.047 0.000 2.448 383 K HA -0.008 4.311 4.320 -0.001 0.000 0.278 383 K C -0.196 176.402 176.600 -0.003 0.000 1.009 383 K CA -0.366 55.932 56.287 0.019 0.000 0.995 383 K CB 0.344 32.847 32.500 0.005 0.000 0.917 383 K HN 0.481 nan 8.250 nan 0.000 0.481 384 D N 2.356 122.756 120.400 -0.000 0.000 2.531 384 D HA -0.054 4.585 4.640 -0.001 0.000 0.239 384 D C 0.648 176.939 176.300 -0.014 0.000 1.144 384 D CA 1.308 55.304 54.000 -0.007 0.000 0.869 384 D CB 0.436 41.235 40.800 -0.001 0.000 1.160 384 D HN 0.870 nan 8.370 nan 0.000 0.484 385 G N 2.830 111.619 108.800 -0.019 0.000 2.338 385 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.296 385 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.296 385 G C -0.040 174.841 174.900 -0.031 0.000 1.040 385 G CA 0.163 45.250 45.100 -0.022 0.000 1.004 385 G HN 0.537 nan 8.290 nan 0.000 0.509 386 E N -0.133 120.041 120.200 -0.043 0.000 2.227 386 E HA 0.508 4.858 4.350 -0.001 0.000 0.268 386 E C -1.046 175.504 176.600 -0.083 0.000 0.907 386 E CA -0.805 55.557 56.400 -0.062 0.000 0.786 386 E CB 2.169 31.824 29.700 -0.074 0.000 1.191 386 E HN 0.231 nan 8.360 nan 0.000 0.411 387 D N 2.353 122.697 120.400 -0.093 0.000 2.389 387 D HA 0.240 4.880 4.640 -0.001 0.000 0.256 387 D C -1.861 174.350 176.300 -0.150 0.000 1.239 387 D CA -1.729 52.199 54.000 -0.120 0.000 0.925 387 D CB 1.104 41.859 40.800 -0.074 0.000 1.145 387 D HN 0.074 nan 8.370 nan 0.000 0.542 388 P HA 0.273 nan 4.420 nan 0.000 0.253 388 P C 0.812 177.999 177.300 -0.188 0.000 1.260 388 P CA 0.269 63.217 63.100 -0.253 0.000 0.800 388 P CB 0.437 31.893 31.700 -0.405 0.000 1.162 389 G N -0.172 108.525 108.800 -0.171 0.000 2.141 389 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.231 389 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.231 389 G C -0.222 174.737 174.900 0.097 0.000 0.984 389 G CA 0.115 45.209 45.100 -0.011 0.000 0.660 389 G HN 0.571 nan 8.290 nan 0.000 0.525 390 Y N -1.192 119.137 120.300 0.049 0.000 2.597 390 Y HA 0.813 5.362 4.550 -0.001 0.000 0.340 390 Y C 0.103 176.038 175.900 0.058 0.000 1.097 390 Y CA -0.887 57.248 58.100 0.058 0.000 1.037 390 Y CB 0.656 39.151 38.460 0.059 0.000 1.305 390 Y HN 0.594 nan 8.280 nan 0.000 0.463 391 T N -1.088 113.606 114.554 0.233 0.000 2.923 391 T HA 0.428 4.777 4.350 -0.001 0.000 0.281 391 T C 0.609 175.437 174.700 0.214 0.000 0.995 391 T CA -0.961 61.232 62.100 0.156 0.000 0.985 391 T CB 1.102 70.080 68.868 0.184 0.000 1.114 391 T HN 0.847 nan 8.240 nan 0.000 0.548 392 L N -0.250 120.972 121.223 -0.002 0.000 2.275 392 L HA 0.001 4.340 4.340 -0.001 0.000 0.215 392 L C 2.231 179.011 176.870 -0.150 0.000 1.119 392 L CA 0.989 55.763 54.840 -0.110 0.000 0.790 392 L CB -0.659 41.201 42.059 -0.331 0.000 0.919 392 L HN 0.695 nan 8.230 nan 0.000 0.443 393 Y N 0.284 120.596 120.300 0.019 0.000 2.181 393 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 393 Y C 2.474 178.387 175.900 0.021 0.000 1.146 393 Y CA 1.078 59.187 58.100 0.015 0.000 1.164 393 Y CB -0.584 37.889 38.460 0.020 0.000 0.982 393 Y HN 0.230 nan 8.280 nan 0.000 0.515 394 D N -0.260 120.260 120.400 0.200 0.000 2.117 394 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 394 D C 2.195 178.513 176.300 0.029 0.000 0.987 394 D CA 1.011 55.086 54.000 0.124 0.000 0.829 394 D CB -0.469 40.428 40.800 0.162 0.000 0.961 394 D HN 0.243 nan 8.370 nan 0.000 0.460 395 L N 0.798 122.013 121.223 -0.013 0.000 2.056 395 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 395 L C 2.346 179.159 176.870 -0.096 0.000 1.078 395 L CA 1.442 56.195 54.840 -0.144 0.000 0.749 395 L CB -0.930 40.998 42.059 -0.218 0.000 0.901 395 L HN -0.107 nan 8.230 nan 0.000 0.433 396 S N -0.942 114.737 115.700 -0.036 0.000 2.374 396 S HA -0.260 4.210 4.470 -0.001 0.000 0.227 396 S C 2.087 176.702 174.600 0.025 0.000 1.037 396 S CA 1.620 59.823 58.200 0.005 0.000 1.024 396 S CB -0.476 62.748 63.200 0.039 0.000 0.861 396 S HN 0.608 nan 8.310 nan 0.000 0.456 397 E N 0.539 120.756 120.200 0.029 0.000 2.072 397 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 397 E C 2.235 178.820 176.600 -0.023 0.000 0.985 397 E CA 0.808 57.217 56.400 0.016 0.000 0.801 397 E CB -0.116 29.598 29.700 0.024 0.000 0.750 397 E HN 0.335 nan 8.360 nan 0.000 0.452 398 R N 0.390 120.854 120.500 -0.061 0.000 2.096 398 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 398 R C 2.585 178.860 176.300 -0.042 0.000 1.127 398 R CA 0.606 56.642 56.100 -0.107 0.000 0.968 398 R CB -0.992 29.213 30.300 -0.159 0.000 0.861 398 R HN 0.304 nan 8.270 nan 0.000 0.440 399 L N 0.266 121.489 121.223 -0.000 0.000 2.141 399 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 399 L C 2.534 179.522 176.870 0.196 0.000 1.094 399 L CA 0.872 55.782 54.840 0.118 0.000 0.763 399 L CB -0.318 41.785 42.059 0.073 0.000 0.908 399 L HN 0.009 nan 8.230 nan 0.000 0.437 400 R N 0.763 121.323 120.500 0.101 0.000 2.120 400 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 400 R C 2.052 178.368 176.300 0.026 0.000 1.123 400 R CA 1.361 57.504 56.100 0.071 0.000 0.975 400 R CB -0.757 29.568 30.300 0.042 0.000 0.866 400 R HN 0.295 nan 8.270 nan 0.000 0.446 401 L N -0.059 121.166 121.223 0.005 0.000 2.261 401 L HA -0.140 4.199 4.340 -0.001 0.000 0.216 401 L C 1.741 178.597 176.870 -0.025 0.000 1.114 401 L CA 1.150 55.973 54.840 -0.028 0.000 0.777 401 L CB -0.226 41.793 42.059 -0.066 0.000 0.910 401 L HN 0.062 nan 8.230 nan 0.000 0.440 402 R N -0.391 120.114 120.500 0.009 0.000 2.393 402 R HA 0.213 4.552 4.340 -0.001 0.000 0.244 402 R C 1.185 177.342 176.300 -0.239 0.000 0.920 402 R CA 0.745 56.815 56.100 -0.049 0.000 1.076 402 R CB 0.784 31.136 30.300 0.087 0.000 1.119 402 R HN 0.387 nan 8.270 nan 0.000 0.524 403 G N 0.459 109.163 108.800 -0.160 0.000 2.176 403 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.232 403 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.232 403 G C -0.338 174.453 174.900 -0.182 0.000 0.986 403 G CA -0.282 44.699 45.100 -0.199 0.000 0.643 403 G HN 0.282 nan 8.290 nan 0.000 0.522 404 W N 1.494 122.787 121.300 -0.012 0.000 2.238 404 W HA 0.609 5.269 4.660 -0.001 0.000 0.321 404 W C 0.819 177.318 176.519 -0.033 0.000 1.293 404 W CA -0.532 56.792 57.345 -0.036 0.000 1.204 404 W CB 0.635 30.073 29.460 -0.036 0.000 1.167 404 W HN 0.082 nan 8.180 nan 0.000 0.553 405 Q N 2.524 122.444 119.800 0.199 0.000 2.430 405 Q HA 0.369 4.708 4.340 -0.001 0.000 0.245 405 Q C -0.934 175.118 176.000 0.087 0.000 1.021 405 Q CA -0.501 55.370 55.803 0.113 0.000 0.867 405 Q CB 1.424 30.201 28.738 0.064 0.000 1.210 405 Q HN 0.255 nan 8.270 nan 0.000 0.487 406 V N 5.155 125.116 119.914 0.077 0.000 2.357 406 V HA 0.329 4.449 4.120 -0.001 0.000 0.281 406 V C -2.125 173.995 176.094 0.043 0.000 1.015 406 V CA -1.782 60.537 62.300 0.031 0.000 0.827 406 V CB 1.285 33.110 31.823 0.003 0.000 1.018 406 V HN 0.630 nan 8.190 nan 0.000 0.432 407 P HA 0.483 nan 4.420 nan 0.000 0.279 407 P C -0.700 176.675 177.300 0.126 0.000 1.239 407 P CA -0.085 63.112 63.100 0.163 0.000 0.789 407 P CB 1.787 33.632 31.700 0.241 0.000 0.933 408 A N 3.609 126.487 122.820 0.096 0.000 2.342 408 A HA 0.873 5.192 4.320 -0.001 0.000 0.323 408 A C -0.840 176.788 177.584 0.073 0.000 1.125 408 A CA -0.526 51.405 52.037 -0.178 0.000 0.785 408 A CB 0.597 19.344 19.000 -0.421 0.000 1.221 408 A HN 0.559 nan 8.150 nan 0.000 0.463 409 F N -0.889 119.003 119.950 -0.097 0.000 2.719 409 F HA 0.698 5.225 4.527 -0.001 0.000 0.309 409 F C -0.004 175.808 175.800 0.021 0.000 1.138 409 F CA -0.542 57.499 58.000 0.068 0.000 0.943 409 F CB 0.834 39.887 39.000 0.089 0.000 1.304 409 F HN 0.588 nan 8.300 nan 0.000 0.445 410 T N 0.445 115.147 114.554 0.246 0.000 2.904 410 T HA 0.654 5.003 4.350 -0.001 0.000 0.290 410 T C -0.068 174.743 174.700 0.184 0.000 1.018 410 T CA -0.705 61.467 62.100 0.120 0.000 1.075 410 T CB 1.057 69.999 68.868 0.124 0.000 0.986 410 T HN 0.741 nan 8.240 nan 0.000 0.523 411 L N 1.414 122.677 121.223 0.067 0.000 2.475 411 L HA 0.575 4.915 4.340 -0.001 0.000 0.253 411 L C 1.462 178.311 176.870 -0.035 0.000 1.198 411 L CA -0.661 54.201 54.840 0.037 0.000 0.814 411 L CB 0.210 42.270 42.059 0.003 0.000 1.134 411 L HN 0.989 nan 8.230 nan 0.000 0.478 412 G N -1.200 107.514 108.800 -0.144 0.000 2.641 412 G HA2 0.534 4.494 3.960 -0.001 0.000 0.239 412 G HA3 0.534 4.494 3.960 -0.001 0.000 0.239 412 G C 0.355 175.205 174.900 -0.082 0.000 1.402 412 G CA -0.056 44.968 45.100 -0.126 0.000 1.046 412 G HN 0.980 nan 8.290 nan 0.000 0.565 413 G N -0.247 108.516 108.800 -0.062 0.000 2.622 413 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.307 413 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.307 413 G C 0.751 175.634 174.900 -0.029 0.000 1.226 413 G CA 0.867 45.943 45.100 -0.039 0.000 0.997 413 G HN 0.722 nan 8.290 nan 0.000 0.551 414 E N 1.299 121.481 120.200 -0.030 0.000 2.419 414 E HA 0.507 4.856 4.350 -0.001 0.000 0.190 414 E C 1.478 178.064 176.600 -0.023 0.000 1.040 414 E CA 0.440 56.826 56.400 -0.024 0.000 0.900 414 E CB 0.354 30.038 29.700 -0.026 0.000 1.054 414 E HN 0.752 nan 8.360 nan 0.000 0.462 415 A N 0.666 123.470 122.820 -0.026 0.000 2.630 415 A HA 0.050 4.370 4.320 -0.001 0.000 0.290 415 A C 1.674 179.248 177.584 -0.016 0.000 1.267 415 A CA -0.219 51.805 52.037 -0.022 0.000 0.950 415 A CB -0.457 18.529 19.000 -0.023 0.000 1.144 415 A HN 0.224 nan 8.150 nan 0.000 0.527 416 T N -3.507 111.041 114.554 -0.011 0.000 3.113 416 T HA -0.082 4.268 4.350 -0.001 0.000 0.263 416 T C 0.953 175.660 174.700 0.011 0.000 1.143 416 T CA 1.353 63.455 62.100 0.003 0.000 1.090 416 T CB -0.192 68.680 68.868 0.005 0.000 0.922 416 T HN 0.201 nan 8.240 nan 0.000 0.521 417 D N 0.913 121.314 120.400 0.002 0.000 2.317 417 D HA 0.175 4.814 4.640 -0.001 0.000 0.211 417 D C 0.319 176.616 176.300 -0.005 0.000 0.966 417 D CA 0.226 54.228 54.000 0.003 0.000 0.876 417 D CB -0.073 40.726 40.800 -0.002 0.000 0.927 417 D HN 0.510 nan 8.370 nan 0.000 0.519 418 I N 1.014 121.572 120.570 -0.020 0.000 2.321 418 I HA 0.126 4.296 4.170 -0.001 0.000 0.291 418 I C -0.317 175.746 176.117 -0.091 0.000 0.998 418 I CA -0.658 60.611 61.300 -0.051 0.000 1.227 418 I CB 2.097 40.067 38.000 -0.050 0.000 1.368 418 I HN -0.389 nan 8.210 nan 0.000 0.466 419 V N 7.510 127.340 119.914 -0.140 0.000 2.383 419 V HA 0.356 4.476 4.120 -0.001 0.000 0.275 419 V C 0.188 176.051 176.094 -0.386 0.000 1.036 419 V CA -0.533 61.607 62.300 -0.266 0.000 0.889 419 V CB 1.542 33.188 31.823 -0.295 0.000 0.985 419 V HN 0.552 nan 8.190 nan 0.000 0.459 420 V N 3.234 122.801 119.914 -0.578 0.000 3.019 420 V HA 0.765 4.884 4.120 -0.001 0.000 0.317 420 V C -0.464 175.100 176.094 -0.883 0.000 1.094 420 V CA -0.969 60.919 62.300 -0.687 0.000 1.000 420 V CB 2.057 33.514 31.823 -0.610 0.000 1.060 420 V HN 0.870 nan 8.190 nan 0.000 0.443 421 M N 3.100 122.157 119.600 -0.904 0.000 2.383 421 M HA 0.657 5.137 4.480 -0.001 0.000 0.325 421 M C -0.810 175.114 176.300 -0.626 0.000 1.092 421 M CA -0.689 54.134 55.300 -0.794 0.000 0.961 421 M CB 1.756 33.781 32.600 -0.958 0.000 1.672 421 M HN 0.969 nan 8.290 nan 0.000 0.438 422 R N 5.204 125.554 120.500 -0.250 0.000 2.532 422 R HA 0.641 4.981 4.340 -0.001 0.000 0.297 422 R C -2.122 174.153 176.300 -0.040 0.000 0.984 422 R CA -0.482 55.577 56.100 -0.069 0.000 0.884 422 R CB 1.361 31.759 30.300 0.164 0.000 1.182 422 R HN 0.853 nan 8.270 nan 0.000 0.442 423 I N 4.864 125.411 120.570 -0.039 0.000 2.362 423 I HA 0.317 4.486 4.170 -0.001 0.000 0.289 423 I C -0.102 175.953 176.117 -0.105 0.000 0.994 423 I CA -0.805 60.455 61.300 -0.066 0.000 1.158 423 I CB 1.850 39.834 38.000 -0.027 0.000 1.315 423 I HN 0.392 nan 8.210 nan 0.000 0.451 424 M N 5.051 124.540 119.600 -0.185 0.000 2.188 424 M HA 0.276 4.756 4.480 -0.001 0.000 0.357 424 M C -0.847 175.358 176.300 -0.160 0.000 1.204 424 M CA -0.401 54.755 55.300 -0.239 0.000 1.095 424 M CB 1.070 33.447 32.600 -0.371 0.000 1.604 424 M HN 0.558 nan 8.290 nan 0.000 0.464 425 C N 4.955 124.235 119.300 -0.033 0.000 2.250 425 C HA 0.521 4.980 4.460 -0.001 0.000 0.319 425 C C 0.742 175.816 174.990 0.141 0.000 1.124 425 C CA -0.893 58.206 59.018 0.136 0.000 1.527 425 C CB -0.410 27.436 27.740 0.176 0.000 2.001 425 C HN 0.790 nan 8.230 nan 0.000 0.435 426 R N 0.865 121.428 120.500 0.106 0.000 2.700 426 R HA 0.527 4.866 4.340 -0.001 0.000 0.253 426 R C 0.376 176.757 176.300 0.135 0.000 1.091 426 R CA -0.893 55.245 56.100 0.063 0.000 1.104 426 R CB 0.897 31.164 30.300 -0.055 0.000 1.202 426 R HN 0.627 nan 8.270 nan 0.000 0.532 427 R N 0.268 120.827 120.500 0.099 0.000 2.583 427 R HA -0.040 4.299 4.340 -0.001 0.000 0.274 427 R C 0.313 176.674 176.300 0.102 0.000 0.998 427 R CA 1.617 57.774 56.100 0.094 0.000 1.081 427 R CB -0.048 30.317 30.300 0.107 0.000 0.940 427 R HN 0.900 nan 8.270 nan 0.000 0.413 428 G N 3.479 112.280 108.800 0.002 0.000 2.137 428 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.237 428 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.237 428 G C -0.461 174.605 174.900 0.277 0.000 1.002 428 G CA 0.087 45.163 45.100 -0.040 0.000 0.702 428 G HN 0.564 nan 8.290 nan 0.000 0.515 429 F N 2.826 122.835 119.950 0.097 0.000 2.449 429 F HA 0.432 4.959 4.527 -0.001 0.000 0.329 429 F C 0.580 176.459 175.800 0.132 0.000 1.245 429 F CA -1.866 56.249 58.000 0.191 0.000 1.193 429 F CB 0.202 39.256 39.000 0.089 0.000 1.425 429 F HN 0.329 nan 8.300 nan 0.000 0.544 430 E N 2.028 122.244 120.200 0.027 0.000 2.371 430 E HA 0.026 4.375 4.350 -0.001 0.000 0.257 430 E C 1.190 177.663 176.600 -0.212 0.000 1.134 430 E CA -0.421 55.920 56.400 -0.098 0.000 0.919 430 E CB 0.890 30.538 29.700 -0.086 0.000 1.025 430 E HN 0.553 nan 8.360 nan 0.000 0.438 431 M N 1.350 120.824 119.600 -0.209 0.000 2.089 431 M HA -0.266 4.213 4.480 -0.001 0.000 0.257 431 M C 1.545 177.717 176.300 -0.213 0.000 1.071 431 M CA 2.652 57.787 55.300 -0.274 0.000 1.096 431 M CB -0.765 31.662 32.600 -0.288 0.000 1.330 431 M HN 0.790 nan 8.290 nan 0.000 0.403 432 D N -1.279 119.049 120.400 -0.119 0.000 2.182 432 D HA -0.203 4.437 4.640 -0.001 0.000 0.201 432 D C 1.709 178.063 176.300 0.090 0.000 0.986 432 D CA 1.182 55.160 54.000 -0.035 0.000 0.847 432 D CB -0.172 40.611 40.800 -0.029 0.000 0.942 432 D HN 0.418 nan 8.370 nan 0.000 0.467 433 F N 0.807 120.688 119.950 -0.114 0.000 2.234 433 F HA 0.217 4.743 4.527 -0.001 0.000 0.296 433 F C 2.174 177.934 175.800 -0.067 0.000 1.089 433 F CA 0.928 58.927 58.000 -0.001 0.000 1.343 433 F CB -0.900 38.121 39.000 0.036 0.000 1.040 433 F HN 0.021 nan 8.300 nan 0.000 0.498 434 A N -0.054 122.527 122.820 -0.398 0.000 1.908 434 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 434 A C 2.288 179.839 177.584 -0.055 0.000 1.181 434 A CA 1.745 53.483 52.037 -0.499 0.000 0.627 434 A CB -0.945 17.741 19.000 -0.524 0.000 0.818 434 A HN 0.400 nan 8.150 nan 0.000 0.445 435 E N -0.241 119.991 120.200 0.052 0.000 2.118 435 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 435 E C 1.844 178.518 176.600 0.123 0.000 0.992 435 E CA 1.213 57.699 56.400 0.144 0.000 0.804 435 E CB -0.213 29.544 29.700 0.094 0.000 0.741 435 E HN 0.379 nan 8.360 nan 0.000 0.458 436 L N 0.798 122.127 121.223 0.175 0.000 2.017 436 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 436 L C 2.662 179.667 176.870 0.225 0.000 1.073 436 L CA 1.158 56.160 54.840 0.270 0.000 0.745 436 L CB -1.419 40.913 42.059 0.454 0.000 0.894 436 L HN 0.240 nan 8.230 nan 0.000 0.432 437 L N -0.900 120.321 121.223 -0.004 0.000 2.042 437 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 437 L C 2.384 179.136 176.870 -0.196 0.000 1.076 437 L CA 1.599 56.134 54.840 -0.508 0.000 0.749 437 L CB -0.667 40.859 42.059 -0.888 0.000 0.893 437 L HN 0.225 nan 8.230 nan 0.000 0.432 438 L N -0.249 120.918 121.223 -0.093 0.000 2.046 438 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 438 L C 2.415 179.313 176.870 0.047 0.000 1.077 438 L CA 1.822 56.628 54.840 -0.056 0.000 0.747 438 L CB -0.673 41.331 42.059 -0.092 0.000 0.896 438 L HN 0.401 nan 8.230 nan 0.000 0.432 439 E N -0.625 119.620 120.200 0.075 0.000 2.118 439 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 439 E C 1.639 178.307 176.600 0.113 0.000 0.992 439 E CA 1.411 57.870 56.400 0.100 0.000 0.804 439 E CB -0.119 29.652 29.700 0.117 0.000 0.741 439 E HN 0.568 nan 8.360 nan 0.000 0.458 440 D N -0.612 119.865 120.400 0.129 0.000 2.234 440 D HA -0.111 4.528 4.640 -0.001 0.000 0.205 440 D C 1.513 177.861 176.300 0.080 0.000 0.962 440 D CA 0.626 54.706 54.000 0.134 0.000 0.855 440 D CB -0.136 40.807 40.800 0.238 0.000 0.951 440 D HN 0.196 nan 8.370 nan 0.000 0.500 441 Y N 1.817 122.080 120.300 -0.062 0.000 2.163 441 Y HA -0.134 4.415 4.550 -0.001 0.000 0.288 441 Y C 2.119 177.999 175.900 -0.034 0.000 1.136 441 Y CA 1.501 59.559 58.100 -0.069 0.000 1.147 441 Y CB 0.173 38.574 38.460 -0.098 0.000 0.987 441 Y HN -0.184 nan 8.280 nan 0.000 0.509 442 K N -0.361 120.155 120.400 0.194 0.000 2.063 442 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 442 K C 2.279 178.912 176.600 0.055 0.000 1.048 442 K CA 1.311 57.669 56.287 0.119 0.000 0.928 442 K CB -0.398 32.161 32.500 0.098 0.000 0.713 442 K HN 0.367 nan 8.250 nan 0.000 0.442 443 A N 0.914 123.766 122.820 0.053 0.000 1.930 443 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 443 A C 2.187 179.786 177.584 0.025 0.000 1.175 443 A CA 1.587 53.654 52.037 0.049 0.000 0.627 443 A CB -0.394 18.642 19.000 0.061 0.000 0.815 443 A HN 0.159 nan 8.150 nan 0.000 0.443 444 S N 0.018 115.692 115.700 -0.043 0.000 2.368 444 S HA -0.089 4.381 4.470 -0.001 0.000 0.225 444 S C 1.806 176.336 174.600 -0.117 0.000 1.030 444 S CA 1.416 59.552 58.200 -0.108 0.000 0.999 444 S CB -0.425 62.643 63.200 -0.220 0.000 0.844 444 S HN 0.525 nan 8.310 nan 0.000 0.459 445 L N 1.209 122.330 121.223 -0.170 0.000 2.056 445 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 445 L C 2.695 179.550 176.870 -0.026 0.000 1.078 445 L CA 1.084 55.821 54.840 -0.172 0.000 0.749 445 L CB -0.474 41.508 42.059 -0.127 0.000 0.901 445 L HN 0.229 nan 8.230 nan 0.000 0.433 446 K N -0.051 120.365 120.400 0.027 0.000 2.020 446 K HA -0.280 4.039 4.320 -0.001 0.000 0.212 446 K C 2.268 178.925 176.600 0.095 0.000 1.050 446 K CA 2.071 58.396 56.287 0.062 0.000 0.929 446 K CB -0.441 32.102 32.500 0.071 0.000 0.714 446 K HN 0.170 nan 8.250 nan 0.000 0.443 447 Y N 1.459 121.758 120.300 -0.001 0.000 2.128 447 Y HA -0.234 4.316 4.550 -0.001 0.000 0.284 447 Y C 2.129 178.065 175.900 0.060 0.000 1.154 447 Y CA 1.751 59.852 58.100 0.001 0.000 1.149 447 Y CB -0.306 38.091 38.460 -0.105 0.000 0.976 447 Y HN 0.032 nan 8.280 nan 0.000 0.505 448 L N -0.532 120.799 121.223 0.179 0.000 2.141 448 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 448 L C 2.634 179.581 176.870 0.128 0.000 1.094 448 L CA 1.514 56.440 54.840 0.144 0.000 0.763 448 L CB -0.663 41.412 42.059 0.028 0.000 0.908 448 L HN 0.343 nan 8.230 nan 0.000 0.437 449 S N -1.655 114.103 115.700 0.097 0.000 2.561 449 S HA -0.109 4.361 4.470 -0.001 0.000 0.225 449 S C 1.212 175.832 174.600 0.033 0.000 0.977 449 S CA 0.996 59.248 58.200 0.086 0.000 0.926 449 S CB -0.139 63.108 63.200 0.077 0.000 0.769 449 S HN 0.346 nan 8.310 nan 0.000 0.533 450 D N 0.125 120.539 120.400 0.023 0.000 2.389 450 D HA 0.201 4.841 4.640 -0.001 0.000 0.206 450 D C -0.404 175.729 176.300 -0.279 0.000 1.055 450 D CA 0.400 54.346 54.000 -0.090 0.000 0.856 450 D CB 0.328 41.084 40.800 -0.073 0.000 0.957 450 D HN 0.544 nan 8.370 nan 0.000 0.509 451 H N -0.465 118.491 119.070 -0.190 0.000 2.511 451 H HA 0.295 4.851 4.556 -0.001 0.000 0.228 451 H C -2.153 173.156 175.328 -0.032 0.000 1.424 451 H CA -1.467 54.490 56.048 -0.152 0.000 1.321 451 H CB 0.291 29.887 29.762 -0.276 0.000 1.720 451 H HN 0.036 nan 8.280 nan 0.000 0.512 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.151 63.100 0.084 0.000 0.800 452 P CB 0.000 31.735 31.700 0.058 0.000 0.726