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 3mqt_1_X DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXXE NTVIVKVTDE NGVYGLGEAD GPPECMKAFS DATA SEQUENCE EIENEHKWLN NIKEAVIGRD PLEFRANYNR MYDTTKWIGM RGLGLFAISG DATA SEQUENCE IDMALYDLAG KQLGVPAYKL MGGAQKAQLT PYFTLYPSVA ADATLSEIVE DATA SEQUENCE AYKPLIAKAK ERGAKAVKVC IIPNDKVSDK EIVAYLRELR EVIGWDMDMM DATA SEQUENCE VDCLYRWTDW QKARWTFRQL EDIDLYFIEA CLQHDDLIGH QKLAAAINTR DATA SEQUENCE LCGAEMSTTR FEAQEWLEKT GISVVQSDYN RCGGVTELLR IMDICEHHNA DATA SEQUENCE QLMPHNWKTG ITAAAARHFG IVCHISEYVE YLHPDFWNGT LTQQLTLNEP DATA SEQUENCE KIIDGAIEVS DKPGLGIELN IEFVEQVTGH KF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.576 177.584 -0.013 0.000 1.274 5 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 5 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 6 N N 0.874 119.567 118.700 -0.011 0.000 2.482 6 N HA 0.460 5.200 4.740 -0.000 0.000 0.260 6 N C -0.025 175.485 175.510 0.000 0.000 1.236 6 N CA -0.262 52.781 53.050 -0.010 0.000 0.938 6 N CB 0.675 39.156 38.487 -0.010 0.000 1.128 6 N HN 0.636 nan 8.380 nan 0.000 0.448 7 I N 1.328 121.899 120.570 0.003 0.000 2.710 7 I HA -0.111 4.059 4.170 -0.000 0.000 0.286 7 I C 0.896 177.023 176.117 0.017 0.000 1.181 7 I CA 0.099 61.409 61.300 0.017 0.000 1.430 7 I CB 0.655 38.669 38.000 0.022 0.000 1.367 7 I HN 0.429 nan 8.210 nan 0.000 0.577 8 V N 3.843 123.771 119.914 0.022 0.000 3.455 8 V HA 0.092 4.212 4.120 -0.000 0.000 0.250 8 V C 0.353 176.458 176.094 0.018 0.000 1.230 8 V CA 0.817 63.126 62.300 0.016 0.000 1.105 8 V CB 0.666 32.498 31.823 0.015 0.000 0.850 8 V HN 0.906 nan 8.190 nan 0.000 0.461 9 S N -1.101 114.615 115.700 0.027 0.000 2.565 9 S HA 0.747 5.216 4.470 -0.000 0.000 0.269 9 S C -1.391 173.239 174.600 0.049 0.000 1.153 9 S CA -0.603 57.614 58.200 0.028 0.000 0.835 9 S CB 2.369 65.576 63.200 0.011 0.000 1.122 9 S HN -0.105 nan 8.310 nan 0.000 0.462 10 V N 1.228 121.182 119.914 0.068 0.000 2.638 10 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 10 V C -0.616 175.564 176.094 0.144 0.000 1.052 10 V CA -0.401 61.969 62.300 0.117 0.000 0.885 10 V CB 1.574 33.499 31.823 0.170 0.000 0.999 10 V HN 1.004 nan 8.190 nan 0.000 0.424 11 E N 3.065 123.353 120.200 0.145 0.000 2.246 11 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 11 E C -1.770 174.974 176.600 0.240 0.000 0.880 11 E CA -0.583 55.912 56.400 0.158 0.000 0.762 11 E CB 1.825 31.535 29.700 0.016 0.000 1.180 11 E HN 0.586 nan 8.360 nan 0.000 0.416 12 F N 4.659 124.618 119.950 0.015 0.000 2.391 12 F HA 0.406 4.933 4.527 -0.000 0.000 0.359 12 F C 0.163 175.972 175.800 0.016 0.000 1.122 12 F CA -0.654 57.366 58.000 0.034 0.000 1.120 12 F CB 0.824 39.862 39.000 0.064 0.000 1.142 12 F HN 0.293 nan 8.300 nan 0.000 0.483 13 I N 6.369 126.998 120.570 0.100 0.000 2.405 13 I HA 0.277 4.447 4.170 -0.000 0.000 0.280 13 I C -2.429 173.725 176.117 0.062 0.000 1.027 13 I CA -2.269 59.065 61.300 0.058 0.000 1.161 13 I CB 1.174 39.176 38.000 0.003 0.000 1.300 13 I HN 0.267 nan 8.210 nan 0.000 0.463 14 P HA 0.086 nan 4.420 nan 0.000 0.268 14 P C -0.676 176.649 177.300 0.042 0.000 1.205 14 P CA -0.109 63.033 63.100 0.071 0.000 0.771 14 P CB 0.865 32.609 31.700 0.074 0.000 0.858 15 V N 4.406 124.346 119.914 0.043 0.000 2.325 15 V HA 0.295 4.415 4.120 -0.000 0.000 0.280 15 V C -0.143 175.975 176.094 0.040 0.000 1.016 15 V CA -0.349 61.968 62.300 0.028 0.000 0.818 15 V CB 0.868 32.715 31.823 0.040 0.000 1.019 15 V HN 0.499 nan 8.190 nan 0.000 0.434 16 N N 3.721 122.437 118.700 0.026 0.000 2.518 16 N HA 0.549 5.289 4.740 -0.000 0.000 0.254 16 N C -1.205 174.326 175.510 0.035 0.000 0.979 16 N CA 0.016 53.089 53.050 0.038 0.000 0.930 16 N CB 2.095 40.602 38.487 0.033 0.000 1.152 16 N HN 0.375 nan 8.380 nan 0.000 0.505 17 V N 1.471 121.420 119.914 0.058 0.000 2.680 17 V HA 0.971 5.091 4.120 -0.000 0.000 0.309 17 V C -0.350 175.786 176.094 0.070 0.000 1.052 17 V CA -0.383 61.959 62.300 0.069 0.000 0.908 17 V CB 1.580 33.471 31.823 0.113 0.000 1.001 17 V HN 0.822 nan 8.190 nan 0.000 0.431 25 N N 1.077 119.843 118.700 0.110 0.000 3.355 25 N HA 0.624 5.364 4.740 -0.000 0.000 0.238 25 N C -1.465 174.090 175.510 0.075 0.000 1.466 25 N CA -0.365 52.738 53.050 0.089 0.000 0.882 25 N CB 1.873 40.408 38.487 0.080 0.000 1.406 25 N HN 0.219 nan 8.380 nan 0.000 0.500 26 T N -1.414 113.179 114.554 0.065 0.000 2.718 26 T HA 0.626 4.976 4.350 -0.000 0.000 0.306 26 T C -2.124 172.607 174.700 0.052 0.000 1.485 26 T CA -0.516 61.614 62.100 0.050 0.000 0.997 26 T CB 1.060 69.950 68.868 0.035 0.000 1.504 26 T HN 0.524 nan 8.240 nan 0.000 0.497 27 V N 3.107 123.043 119.914 0.037 0.000 2.409 27 V HA 0.517 4.637 4.120 -0.000 0.000 0.290 27 V C 0.021 176.087 176.094 -0.048 0.000 1.017 27 V CA -0.807 61.511 62.300 0.030 0.000 0.841 27 V CB 1.167 33.040 31.823 0.084 0.000 1.003 27 V HN 0.741 nan 8.190 nan 0.000 0.426 28 I N 4.623 125.172 120.570 -0.035 0.000 2.471 28 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 28 I C -0.155 175.863 176.117 -0.164 0.000 1.079 28 I CA -0.231 61.035 61.300 -0.056 0.000 1.398 28 I CB 1.354 39.366 38.000 0.020 0.000 1.403 28 I HN 0.293 nan 8.210 nan 0.000 0.530 29 V N 7.401 127.177 119.914 -0.229 0.000 2.350 29 V HA 0.254 4.374 4.120 -0.000 0.000 0.276 29 V C 0.167 176.195 176.094 -0.111 0.000 1.028 29 V CA -0.649 61.452 62.300 -0.333 0.000 0.860 29 V CB 1.290 32.816 31.823 -0.496 0.000 0.990 29 V HN 0.626 nan 8.190 nan 0.000 0.453 30 K N 4.515 124.871 120.400 -0.073 0.000 2.339 30 K HA 0.663 4.983 4.320 -0.000 0.000 0.264 30 K C -1.490 175.123 176.600 0.021 0.000 0.986 30 K CA -0.445 55.825 56.287 -0.028 0.000 0.866 30 K CB 1.763 34.167 32.500 -0.161 0.000 1.103 30 K HN 0.488 nan 8.250 nan 0.000 0.441 31 V N 3.829 123.795 119.914 0.087 0.000 2.384 31 V HA 0.329 4.448 4.120 -0.000 0.000 0.287 31 V C -0.474 175.697 176.094 0.128 0.000 1.020 31 V CA -0.614 61.744 62.300 0.097 0.000 0.850 31 V CB 1.735 33.618 31.823 0.101 0.000 0.987 31 V HN 0.830 nan 8.190 nan 0.000 0.436 32 T N 3.812 118.423 114.554 0.095 0.000 2.829 32 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 32 T C -0.441 174.301 174.700 0.070 0.000 0.999 32 T CA -0.661 61.504 62.100 0.109 0.000 0.983 32 T CB 1.661 70.575 68.868 0.077 0.000 0.968 32 T HN 0.872 nan 8.240 nan 0.000 0.446 33 D N 0.953 121.394 120.400 0.067 0.000 2.539 33 D HA 0.222 4.862 4.640 -0.000 0.000 0.276 33 D C 0.887 177.206 176.300 0.032 0.000 1.206 33 D CA -0.763 53.260 54.000 0.038 0.000 1.081 33 D CB 0.568 41.383 40.800 0.025 0.000 1.142 33 D HN 0.472 nan 8.370 nan 0.000 0.595 34 E N -1.307 118.905 120.200 0.020 0.000 2.338 34 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 34 E C 0.628 177.239 176.600 0.019 0.000 1.007 34 E CA 0.586 56.996 56.400 0.016 0.000 0.849 34 E CB -0.058 29.647 29.700 0.008 0.000 0.774 34 E HN 0.314 nan 8.360 nan 0.000 0.506 35 N N -0.689 118.024 118.700 0.021 0.000 2.280 35 N HA 0.055 4.795 4.740 -0.000 0.000 0.192 35 N C 0.881 176.413 175.510 0.036 0.000 1.109 35 N CA 0.812 53.876 53.050 0.022 0.000 0.855 35 N CB 1.457 39.953 38.487 0.014 0.000 0.974 35 N HN 0.246 nan 8.380 nan 0.000 0.482 36 G N -0.201 108.630 108.800 0.051 0.000 2.175 36 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 36 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 36 G C 0.013 174.991 174.900 0.129 0.000 0.982 36 G CA 0.157 45.308 45.100 0.084 0.000 0.641 36 G HN 0.172 nan 8.290 nan 0.000 0.527 37 V N 1.342 121.300 119.914 0.073 0.000 2.686 37 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 37 V C 0.338 176.479 176.094 0.079 0.000 1.055 37 V CA 0.356 62.666 62.300 0.016 0.000 1.050 37 V CB 0.631 32.434 31.823 -0.033 0.000 0.984 37 V HN 0.709 nan 8.190 nan 0.000 0.482 38 Y N 1.414 121.741 120.300 0.046 0.000 2.581 38 Y HA 0.910 5.460 4.550 -0.000 0.000 0.345 38 Y C -0.003 175.931 175.900 0.057 0.000 1.036 38 Y CA -1.238 56.890 58.100 0.046 0.000 1.042 38 Y CB 1.700 40.187 38.460 0.046 0.000 1.289 38 Y HN 0.715 nan 8.280 nan 0.000 0.471 39 G N 1.785 110.733 108.800 0.246 0.000 2.453 39 G HA2 0.659 4.619 3.960 -0.000 0.000 0.323 39 G HA3 0.659 4.619 3.960 -0.000 0.000 0.323 39 G C -1.916 173.134 174.900 0.249 0.000 1.198 39 G CA -1.204 44.004 45.100 0.181 0.000 0.959 39 G HN 0.746 nan 8.290 nan 0.000 0.482 40 L N 0.857 122.198 121.223 0.196 0.000 2.329 40 L HA 0.815 5.155 4.340 -0.000 0.000 0.279 40 L C 0.689 177.608 176.870 0.081 0.000 1.014 40 L CA -0.622 54.311 54.840 0.155 0.000 0.814 40 L CB 2.207 44.376 42.059 0.183 0.000 1.257 40 L HN 0.739 nan 8.230 nan 0.000 0.424 41 G N 1.359 110.181 108.800 0.035 0.000 2.766 41 G HA2 0.734 4.693 3.960 -0.000 0.000 0.288 41 G HA3 0.734 4.693 3.960 -0.000 0.000 0.288 41 G C -1.805 173.071 174.900 -0.040 0.000 1.408 41 G CA -0.392 44.713 45.100 0.007 0.000 0.852 41 G HN 0.614 nan 8.290 nan 0.000 0.487 42 E N -1.400 118.773 120.200 -0.044 0.000 2.383 42 E HA 0.686 5.035 4.350 -0.000 0.000 0.275 42 E C -0.958 175.613 176.600 -0.048 0.000 0.918 42 E CA -1.184 55.177 56.400 -0.065 0.000 0.764 42 E CB 2.307 31.985 29.700 -0.037 0.000 1.252 42 E HN 0.783 nan 8.360 nan 0.000 0.449 43 A N 2.005 124.793 122.820 -0.053 0.000 2.337 43 A HA 0.448 4.768 4.320 -0.000 0.000 0.329 43 A C -0.693 176.904 177.584 0.022 0.000 1.146 43 A CA -0.701 51.350 52.037 0.023 0.000 0.800 43 A CB 1.436 20.495 19.000 0.098 0.000 1.220 43 A HN 0.712 nan 8.150 nan 0.000 0.472 44 D N 0.077 120.446 120.400 -0.053 0.000 2.384 44 D HA 0.535 5.175 4.640 -0.000 0.000 0.244 44 D C 0.739 177.043 176.300 0.007 0.000 1.251 44 D CA 1.657 55.551 54.000 -0.175 0.000 0.961 44 D CB 0.878 41.320 40.800 -0.596 0.000 1.116 44 D HN 1.424 nan 8.370 nan 0.000 0.484 45 G N 0.141 108.955 108.800 0.023 0.000 2.555 45 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 45 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 45 G C -2.817 172.169 174.900 0.144 0.000 1.275 45 G CA -0.844 44.388 45.100 0.220 0.000 0.871 45 G HN 0.507 nan 8.290 nan 0.000 0.603 46 P HA 0.314 nan 4.420 nan 0.000 0.271 46 P C -1.977 175.391 177.300 0.114 0.000 1.220 46 P CA -1.257 61.906 63.100 0.104 0.000 0.768 46 P CB 0.804 32.557 31.700 0.089 0.000 0.848 47 P HA -0.163 nan 4.420 nan 0.000 0.215 47 P C 1.413 178.786 177.300 0.122 0.000 1.157 47 P CA 1.566 64.736 63.100 0.117 0.000 0.863 47 P CB 0.045 31.799 31.700 0.091 0.000 0.787 48 E N -0.961 119.294 120.200 0.093 0.000 2.077 48 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 48 E C 2.215 178.867 176.600 0.086 0.000 0.989 48 E CA 0.872 57.321 56.400 0.081 0.000 0.800 48 E CB -1.416 28.319 29.700 0.058 0.000 0.746 48 E HN 0.228 nan 8.360 nan 0.000 0.452 49 C N 1.073 120.427 119.300 0.090 0.000 2.413 49 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 49 C C 2.625 177.690 174.990 0.125 0.000 1.236 49 C CA 0.802 59.877 59.018 0.094 0.000 1.735 49 C CB -0.791 27.001 27.740 0.086 0.000 2.031 49 C HN 0.338 nan 8.230 nan 0.000 0.474 50 M N 0.847 120.538 119.600 0.151 0.000 2.159 50 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 50 M C 2.123 178.513 176.300 0.151 0.000 1.063 50 M CA 1.712 57.130 55.300 0.197 0.000 1.110 50 M CB -1.598 31.183 32.600 0.302 0.000 1.374 50 M HN 0.557 nan 8.290 nan 0.000 0.411 51 K N 0.489 120.984 120.400 0.157 0.000 2.026 51 K HA -0.102 4.217 4.320 -0.000 0.000 0.208 51 K C 2.004 178.597 176.600 -0.012 0.000 1.048 51 K CA 1.644 57.986 56.287 0.092 0.000 0.929 51 K CB -0.056 32.511 32.500 0.112 0.000 0.713 51 K HN 0.219 nan 8.250 nan 0.000 0.439 52 A N 0.564 123.400 122.820 0.026 0.000 1.933 52 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 52 A C 2.004 179.569 177.584 -0.033 0.000 1.175 52 A CA 1.257 53.293 52.037 -0.002 0.000 0.628 52 A CB -0.817 18.197 19.000 0.023 0.000 0.814 52 A HN 0.529 nan 8.150 nan 0.000 0.444 53 F N 2.018 121.890 119.950 -0.129 0.000 2.095 53 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 53 F C 2.743 178.387 175.800 -0.260 0.000 1.104 53 F CA 2.250 60.154 58.000 -0.160 0.000 1.232 53 F CB -0.214 38.706 39.000 -0.134 0.000 0.987 53 F HN 0.323 nan 8.300 nan 0.000 0.475 54 S N -0.895 114.645 115.700 -0.265 0.000 2.474 54 S HA -0.150 4.319 4.470 -0.000 0.000 0.235 54 S C 1.215 175.630 174.600 -0.308 0.000 0.997 54 S CA 1.280 59.178 58.200 -0.503 0.000 0.949 54 S CB -0.576 61.909 63.200 -1.192 0.000 0.766 54 S HN 0.649 nan 8.310 nan 0.000 0.517 55 E N 1.286 121.347 120.200 -0.232 0.000 2.569 55 E HA 0.344 4.694 4.350 -0.000 0.000 0.205 55 E C 0.418 176.921 176.600 -0.161 0.000 1.006 55 E CA -0.373 55.932 56.400 -0.157 0.000 0.985 55 E CB 0.408 30.049 29.700 -0.098 0.000 1.060 55 E HN 0.772 nan 8.360 nan 0.000 0.460 56 I N -1.656 118.776 120.570 -0.230 0.000 2.945 56 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 56 I C 0.229 176.241 176.117 -0.175 0.000 1.093 56 I CA -0.658 60.513 61.300 -0.216 0.000 1.336 56 I CB 0.829 38.643 38.000 -0.310 0.000 1.435 56 I HN -0.210 nan 8.210 nan 0.000 0.593 57 E N 2.844 122.956 120.200 -0.146 0.000 2.283 57 E HA 0.228 4.577 4.350 -0.000 0.000 0.278 57 E C -0.659 175.853 176.600 -0.146 0.000 1.027 57 E CA -0.467 55.859 56.400 -0.124 0.000 0.843 57 E CB 0.614 30.256 29.700 -0.095 0.000 1.062 57 E HN 0.526 nan 8.360 nan 0.000 0.401 58 N N 2.755 121.372 118.700 -0.138 0.000 2.345 58 N HA -0.070 4.670 4.740 -0.000 0.000 0.243 58 N C 0.227 175.639 175.510 -0.163 0.000 1.246 58 N CA 0.654 53.610 53.050 -0.157 0.000 0.863 58 N CB 0.532 38.941 38.487 -0.129 0.000 1.096 58 N HN 0.599 nan 8.380 nan 0.000 0.446 59 E N -0.110 119.950 120.200 -0.233 0.000 2.502 59 E HA 0.050 4.400 4.350 -0.000 0.000 0.206 59 E C -0.407 176.101 176.600 -0.152 0.000 0.821 59 E CA 0.118 56.396 56.400 -0.204 0.000 1.354 59 E CB 0.528 30.098 29.700 -0.216 0.000 1.336 59 E HN 0.848 nan 8.360 nan 0.000 0.675 60 H N -1.828 117.147 119.070 -0.158 0.000 2.954 60 H HA 0.308 4.864 4.556 -0.000 0.000 0.262 60 H C 0.223 175.405 175.328 -0.243 0.000 1.515 60 H CA -0.723 55.208 56.048 -0.195 0.000 1.179 60 H CB 0.776 30.413 29.762 -0.209 0.000 1.888 60 H HN -0.171 nan 8.280 nan 0.000 0.645 61 K N -0.646 119.641 120.400 -0.187 0.000 2.152 61 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 61 K C -0.065 176.193 176.600 -0.569 0.000 1.048 61 K CA 1.965 57.912 56.287 -0.567 0.000 0.933 61 K CB 0.037 31.872 32.500 -1.108 0.000 0.721 61 K HN 0.596 nan 8.250 nan 0.000 0.447 62 W N 0.355 121.731 121.300 0.127 0.000 2.966 62 W HA 0.276 4.936 4.660 -0.000 0.000 0.406 62 W C -0.390 176.131 176.519 0.003 0.000 1.027 62 W CA -0.407 57.009 57.345 0.118 0.000 1.930 62 W CB 0.165 29.792 29.460 0.277 0.000 1.144 62 W HN -0.029 nan 8.180 nan 0.000 0.626 63 L N 2.740 123.852 121.223 -0.185 0.000 2.514 63 L HA 0.355 4.695 4.340 -0.000 0.000 0.257 63 L C -0.887 175.801 176.870 -0.304 0.000 1.101 63 L CA 0.140 54.799 54.840 -0.301 0.000 0.911 63 L CB 0.138 41.809 42.059 -0.645 0.000 1.162 63 L HN -0.220 nan 8.230 nan 0.000 0.477 64 N N 1.793 120.384 118.700 -0.183 0.000 2.265 64 N HA 0.248 4.988 4.740 -0.000 0.000 0.300 64 N C -0.872 174.536 175.510 -0.170 0.000 1.148 64 N CA -0.775 52.174 53.050 -0.169 0.000 0.772 64 N CB 2.022 40.434 38.487 -0.126 0.000 1.434 64 N HN 0.440 nan 8.380 nan 0.000 0.481 65 N N 1.798 120.394 118.700 -0.173 0.000 2.365 65 N HA -0.088 4.652 4.740 -0.000 0.000 0.265 65 N C 1.151 176.590 175.510 -0.119 0.000 1.288 65 N CA 0.129 53.070 53.050 -0.183 0.000 0.869 65 N CB 0.595 38.993 38.487 -0.147 0.000 1.071 65 N HN 0.640 nan 8.380 nan 0.000 0.480 66 I N 4.468 124.969 120.570 -0.115 0.000 2.315 66 I HA -0.311 3.858 4.170 -0.000 0.000 0.251 66 I C 1.760 177.895 176.117 0.029 0.000 1.125 66 I CA 1.505 62.806 61.300 0.003 0.000 1.392 66 I CB 0.124 38.193 38.000 0.116 0.000 1.065 66 I HN 0.611 nan 8.210 nan 0.000 0.424 67 K N 0.417 120.822 120.400 0.008 0.000 2.148 67 K HA -0.174 4.145 4.320 -0.000 0.000 0.204 67 K C 1.774 178.387 176.600 0.023 0.000 1.050 67 K CA 1.430 57.741 56.287 0.040 0.000 0.942 67 K CB -0.171 32.347 32.500 0.030 0.000 0.724 67 K HN 0.481 nan 8.250 nan 0.000 0.446 68 E N 0.598 120.794 120.200 -0.006 0.000 2.338 68 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 68 E C 1.799 178.399 176.600 -0.001 0.000 1.007 68 E CA 0.631 57.023 56.400 -0.013 0.000 0.849 68 E CB -0.013 29.665 29.700 -0.036 0.000 0.774 68 E HN 0.334 nan 8.360 nan 0.000 0.506 69 A N 0.960 123.788 122.820 0.013 0.000 2.066 69 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 69 A C 2.274 179.879 177.584 0.034 0.000 1.157 69 A CA 1.226 53.279 52.037 0.026 0.000 0.670 69 A CB -0.071 18.954 19.000 0.042 0.000 0.804 69 A HN 0.239 nan 8.150 nan 0.000 0.453 70 V N -3.713 116.225 119.914 0.039 0.000 3.572 70 V HA 0.339 4.459 4.120 -0.000 0.000 0.260 70 V C 0.557 176.666 176.094 0.026 0.000 1.324 70 V CA -0.540 61.783 62.300 0.039 0.000 1.068 70 V CB -0.462 31.398 31.823 0.061 0.000 0.837 70 V HN 0.210 nan 8.190 nan 0.000 0.450 71 I N 3.246 123.831 120.570 0.024 0.000 2.741 71 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 71 I C 1.616 177.736 176.117 0.005 0.000 1.192 71 I CA 1.893 63.203 61.300 0.015 0.000 1.426 71 I CB -0.451 37.554 38.000 0.009 0.000 1.367 71 I HN 0.629 nan 8.210 nan 0.000 0.563 72 G N 5.779 114.581 108.800 0.003 0.000 2.157 72 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 72 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 72 G C 0.358 175.253 174.900 -0.008 0.000 0.979 72 G CA -0.368 44.730 45.100 -0.003 0.000 0.650 72 G HN 0.548 nan 8.290 nan 0.000 0.529 73 R N 0.183 120.678 120.500 -0.008 0.000 2.856 73 R HA 0.558 4.898 4.340 -0.000 0.000 0.258 73 R C -1.048 175.231 176.300 -0.036 0.000 1.066 73 R CA -0.981 55.107 56.100 -0.020 0.000 1.045 73 R CB 0.682 30.972 30.300 -0.016 0.000 1.178 73 R HN 0.182 nan 8.270 nan 0.000 0.499 74 D N 2.230 122.594 120.400 -0.060 0.000 2.295 74 D HA 0.149 4.789 4.640 -0.000 0.000 0.248 74 D C -1.471 174.741 176.300 -0.147 0.000 1.154 74 D CA -2.070 51.876 54.000 -0.090 0.000 0.857 74 D CB 1.365 42.107 40.800 -0.097 0.000 1.117 74 D HN 0.100 nan 8.370 nan 0.000 0.468 75 P HA -0.084 nan 4.420 nan 0.000 0.226 75 P C 1.824 178.822 177.300 -0.503 0.000 1.153 75 P CA 0.199 63.178 63.100 -0.202 0.000 0.777 75 P CB 0.527 32.175 31.700 -0.087 0.000 0.794 76 L N 0.101 121.038 121.223 -0.477 0.000 2.265 76 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 76 L C 0.956 177.196 176.870 -1.050 0.000 1.117 76 L CA 1.306 55.719 54.840 -0.710 0.000 0.782 76 L CB -0.383 41.489 42.059 -0.311 0.000 0.914 76 L HN 0.010 nan 8.230 nan 0.000 0.441 77 E N 0.023 119.825 120.200 -0.663 0.000 2.110 77 E HA -0.011 4.339 4.350 -0.000 0.000 0.300 77 E C 0.657 177.059 176.600 -0.330 0.000 1.278 77 E CA -0.339 55.822 56.400 -0.398 0.000 1.365 77 E CB 0.119 29.711 29.700 -0.180 0.000 1.283 77 E HN 0.292 nan 8.360 nan 0.000 0.490 78 F N 0.563 120.493 119.950 -0.033 0.000 2.075 78 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 78 F C 2.357 178.220 175.800 0.105 0.000 1.113 78 F CA 1.040 59.033 58.000 -0.011 0.000 1.218 78 F CB -0.368 38.593 39.000 -0.066 0.000 0.984 78 F HN 0.174 nan 8.300 nan 0.000 0.472 79 R N 0.253 120.906 120.500 0.255 0.000 2.081 79 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 79 R C 2.451 178.872 176.300 0.201 0.000 1.131 79 R CA 1.305 57.530 56.100 0.208 0.000 0.960 79 R CB -0.883 29.502 30.300 0.142 0.000 0.856 79 R HN 0.320 nan 8.270 nan 0.000 0.436 80 A N 1.165 124.061 122.820 0.126 0.000 1.930 80 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 80 A C 1.708 179.365 177.584 0.122 0.000 1.175 80 A CA 1.570 53.669 52.037 0.103 0.000 0.627 80 A CB -0.570 18.458 19.000 0.046 0.000 0.815 80 A HN 0.397 nan 8.150 nan 0.000 0.443 81 N N -2.039 116.731 118.700 0.116 0.000 2.135 81 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 81 N C 1.757 177.375 175.510 0.180 0.000 1.027 81 N CA 1.386 54.507 53.050 0.119 0.000 0.849 81 N CB -0.319 38.216 38.487 0.081 0.000 1.002 81 N HN 0.619 nan 8.380 nan 0.000 0.425 82 Y N 2.295 122.684 120.300 0.149 0.000 2.097 82 Y HA -0.214 4.336 4.550 -0.000 0.000 0.282 82 Y C 1.916 177.929 175.900 0.188 0.000 1.152 82 Y CA 1.549 59.756 58.100 0.178 0.000 1.136 82 Y CB -0.197 38.367 38.460 0.175 0.000 0.975 82 Y HN 0.047 nan 8.280 nan 0.000 0.498 83 N N 0.357 119.288 118.700 0.386 0.000 2.205 83 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 83 N C 1.928 177.566 175.510 0.214 0.000 1.015 83 N CA 1.435 54.661 53.050 0.294 0.000 0.862 83 N CB -0.459 38.178 38.487 0.250 0.000 0.986 83 N HN 0.422 nan 8.380 nan 0.000 0.429 84 R N 0.258 120.853 120.500 0.157 0.000 2.062 84 R HA 0.103 4.443 4.340 -0.000 0.000 0.229 84 R C 2.209 178.571 176.300 0.102 0.000 1.128 84 R CA 0.869 57.040 56.100 0.119 0.000 0.960 84 R CB -0.062 30.288 30.300 0.084 0.000 0.855 84 R HN 0.165 nan 8.270 nan 0.000 0.432 85 M N -0.837 118.807 119.600 0.073 0.000 2.080 85 M HA -0.255 4.224 4.480 -0.000 0.000 0.260 85 M C 2.052 178.394 176.300 0.070 0.000 1.068 85 M CA 1.808 57.139 55.300 0.051 0.000 1.109 85 M CB -0.435 32.175 32.600 0.016 0.000 1.342 85 M HN 0.238 nan 8.290 nan 0.000 0.405 86 Y N 1.177 121.418 120.300 -0.099 0.000 2.163 86 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 86 Y C 2.002 177.961 175.900 0.098 0.000 1.136 86 Y CA 1.764 59.842 58.100 -0.037 0.000 1.147 86 Y CB -0.136 38.282 38.460 -0.070 0.000 0.987 86 Y HN 0.229 nan 8.280 nan 0.000 0.509 87 D N -0.731 119.872 120.400 0.337 0.000 2.117 87 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 87 D C 2.140 178.587 176.300 0.245 0.000 0.987 87 D CA 2.160 56.350 54.000 0.315 0.000 0.829 87 D CB -0.717 40.260 40.800 0.295 0.000 0.961 87 D HN 0.521 nan 8.370 nan 0.000 0.460 88 T N -2.206 112.432 114.554 0.140 0.000 3.160 88 T HA -0.008 4.342 4.350 -0.000 0.000 0.257 88 T C 1.429 176.169 174.700 0.066 0.000 1.147 88 T CA 1.172 63.314 62.100 0.070 0.000 1.064 88 T CB -0.181 68.695 68.868 0.013 0.000 0.949 88 T HN 0.145 nan 8.240 nan 0.000 0.526 89 T N -2.426 112.176 114.554 0.080 0.000 3.111 89 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 89 T C 1.346 176.085 174.700 0.065 0.000 0.983 89 T CA -0.603 61.538 62.100 0.068 0.000 0.900 89 T CB 0.031 68.945 68.868 0.076 0.000 1.132 89 T HN 0.211 nan 8.240 nan 0.000 0.531 90 K N 0.691 121.125 120.400 0.057 0.000 2.107 90 K HA -0.169 4.151 4.320 -0.000 0.000 0.211 90 K C 1.718 178.345 176.600 0.046 0.000 1.049 90 K CA 2.058 58.315 56.287 -0.050 0.000 0.927 90 K CB -0.220 32.306 32.500 0.043 0.000 0.714 90 K HN 0.504 nan 8.250 nan 0.000 0.452 91 W N 1.852 123.184 121.300 0.054 0.000 2.374 91 W HA -0.129 4.531 4.660 -0.000 0.000 0.288 91 W C 1.427 177.963 176.519 0.029 0.000 1.218 91 W CA 1.501 58.887 57.345 0.069 0.000 1.245 91 W CB 0.151 29.735 29.460 0.207 0.000 1.126 91 W HN 0.094 nan 8.180 nan 0.000 0.545 92 I N -2.803 117.874 120.570 0.178 0.000 4.082 92 I HA 0.405 4.574 4.170 -0.000 0.000 0.337 92 I C 1.125 177.305 176.117 0.104 0.000 1.352 92 I CA 0.315 61.696 61.300 0.135 0.000 1.097 92 I CB -0.390 37.726 38.000 0.195 0.000 1.048 92 I HN -0.198 nan 8.210 nan 0.000 0.393 93 G N 0.605 109.418 108.800 0.022 0.000 3.410 93 G HA2 0.456 4.416 3.960 -0.000 0.000 0.189 93 G HA3 0.456 4.416 3.960 -0.000 0.000 0.189 93 G C 0.422 175.229 174.900 -0.155 0.000 1.404 93 G CA 0.070 45.136 45.100 -0.056 0.000 0.898 93 G HN 0.239 nan 8.290 nan 0.000 0.650 94 M N -2.610 116.824 119.600 -0.277 0.000 2.839 94 M HA -0.179 4.301 4.480 -0.000 0.000 0.159 94 M C -0.052 176.300 176.300 0.086 0.000 0.680 94 M CA 1.537 56.695 55.300 -0.235 0.000 0.608 94 M CB -0.501 31.969 32.600 -0.216 0.000 2.220 94 M HN 0.454 nan 8.290 nan 0.000 0.264 95 R N 0.062 120.567 120.500 0.007 0.000 2.836 95 R HA 0.696 5.036 4.340 -0.000 0.000 0.269 95 R C 0.415 176.673 176.300 -0.069 0.000 1.010 95 R CA 0.121 56.247 56.100 0.044 0.000 0.930 95 R CB 1.015 31.343 30.300 0.048 0.000 1.218 95 R HN 0.815 nan 8.270 nan 0.000 0.473 96 G N 0.760 109.513 108.800 -0.078 0.000 2.512 96 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 96 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 96 G C 0.650 175.100 174.900 -0.749 0.000 1.199 96 G CA 0.227 45.160 45.100 -0.277 0.000 0.941 96 G HN 0.545 nan 8.290 nan 0.000 0.569 97 L N 1.187 121.835 121.223 -0.957 0.000 2.079 97 L HA 0.153 4.493 4.340 -0.000 0.000 0.210 97 L C 3.008 179.284 176.870 -0.989 0.000 1.081 97 L CA 2.995 56.994 54.840 -1.401 0.000 0.752 97 L CB -0.828 40.779 42.059 -0.753 0.000 0.896 97 L HN 1.006 nan 8.230 nan 0.000 0.433 98 G N -0.258 108.117 108.800 -0.709 0.000 2.450 98 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 98 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 98 G C 1.484 176.214 174.900 -0.283 0.000 1.130 98 G CA 0.959 45.686 45.100 -0.622 0.000 0.760 98 G HN 0.375 nan 8.290 nan 0.000 0.557 99 L N -0.152 120.959 121.223 -0.187 0.000 2.291 99 L HA 0.120 4.460 4.340 -0.000 0.000 0.214 99 L C 2.417 179.416 176.870 0.214 0.000 1.120 99 L CA 0.459 55.337 54.840 0.063 0.000 0.799 99 L CB -0.275 41.882 42.059 0.165 0.000 0.925 99 L HN 0.083 nan 8.230 nan 0.000 0.446 100 F N -0.193 119.732 119.950 -0.041 0.000 2.102 100 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 100 F C 2.573 178.403 175.800 0.049 0.000 1.105 100 F CA 0.660 58.657 58.000 -0.004 0.000 1.239 100 F CB -1.679 37.302 39.000 -0.033 0.000 0.991 100 F HN 0.081 nan 8.300 nan 0.000 0.474 101 A N 0.748 123.683 122.820 0.190 0.000 1.883 101 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 101 A C 2.366 180.149 177.584 0.333 0.000 1.186 101 A CA 1.801 54.032 52.037 0.324 0.000 0.624 101 A CB -1.220 17.858 19.000 0.131 0.000 0.822 101 A HN 0.364 nan 8.150 nan 0.000 0.444 102 I N -0.024 120.676 120.570 0.218 0.000 2.264 102 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 102 I C 2.631 178.883 176.117 0.226 0.000 1.111 102 I CA 1.481 62.897 61.300 0.193 0.000 1.382 102 I CB -0.323 37.733 38.000 0.093 0.000 1.060 102 I HN 0.254 nan 8.210 nan 0.000 0.418 103 S N 0.735 116.573 115.700 0.230 0.000 2.368 103 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 103 S C 2.097 176.794 174.600 0.163 0.000 1.030 103 S CA 1.448 59.774 58.200 0.210 0.000 0.999 103 S CB -0.692 62.615 63.200 0.180 0.000 0.844 103 S HN 0.649 nan 8.310 nan 0.000 0.459 104 G N 1.580 110.453 108.800 0.121 0.000 2.394 104 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 104 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 104 G C 1.339 176.260 174.900 0.036 0.000 1.165 104 G CA 0.447 45.559 45.100 0.020 0.000 0.784 104 G HN 0.485 nan 8.290 nan 0.000 0.535 105 I N 0.937 121.567 120.570 0.101 0.000 2.226 105 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 105 I C 2.388 178.619 176.117 0.190 0.000 1.100 105 I CA 1.576 62.963 61.300 0.145 0.000 1.374 105 I CB -0.277 37.852 38.000 0.216 0.000 1.057 105 I HN 0.138 nan 8.210 nan 0.000 0.413 106 D N 0.985 121.529 120.400 0.241 0.000 2.097 106 D HA -0.257 4.382 4.640 -0.000 0.000 0.195 106 D C 2.316 178.840 176.300 0.373 0.000 0.989 106 D CA 1.400 55.601 54.000 0.336 0.000 0.827 106 D CB -0.026 41.015 40.800 0.402 0.000 0.966 106 D HN 0.188 nan 8.370 nan 0.000 0.456 107 M N -0.077 119.679 119.600 0.261 0.000 2.080 107 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 107 M C 2.084 178.511 176.300 0.212 0.000 1.068 107 M CA 1.950 57.378 55.300 0.213 0.000 1.109 107 M CB -0.126 32.531 32.600 0.096 0.000 1.342 107 M HN 0.131 nan 8.290 nan 0.000 0.405 108 A N 0.401 123.314 122.820 0.155 0.000 2.024 108 A HA -0.139 4.180 4.320 -0.000 0.000 0.220 108 A C 1.987 179.666 177.584 0.159 0.000 1.164 108 A CA 1.373 53.491 52.037 0.134 0.000 0.643 108 A CB -0.948 18.111 19.000 0.097 0.000 0.806 108 A HN 0.622 nan 8.150 nan 0.000 0.451 109 L N -2.339 119.000 121.223 0.194 0.000 2.093 109 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 109 L C 2.504 179.495 176.870 0.203 0.000 1.085 109 L CA 1.275 56.218 54.840 0.172 0.000 0.755 109 L CB -0.666 41.501 42.059 0.180 0.000 0.904 109 L HN 0.459 nan 8.230 nan 0.000 0.435 110 Y N 0.072 120.518 120.300 0.243 0.000 2.224 110 Y HA -0.298 4.252 4.550 -0.000 0.000 0.289 110 Y C 2.446 178.387 175.900 0.067 0.000 1.146 110 Y CA 1.722 59.897 58.100 0.125 0.000 1.182 110 Y CB -0.335 38.071 38.460 -0.090 0.000 0.983 110 Y HN 0.236 nan 8.280 nan 0.000 0.524 111 D N -0.168 120.333 120.400 0.169 0.000 2.117 111 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 111 D C 2.038 178.368 176.300 0.050 0.000 0.982 111 D CA 0.801 54.842 54.000 0.069 0.000 0.828 111 D CB -0.223 40.614 40.800 0.062 0.000 0.967 111 D HN 0.202 nan 8.370 nan 0.000 0.464 112 L N 0.461 121.729 121.223 0.074 0.000 2.027 112 L HA 0.117 4.456 4.340 -0.000 0.000 0.206 112 L C 2.193 179.082 176.870 0.031 0.000 1.074 112 L CA 2.093 56.959 54.840 0.042 0.000 0.745 112 L CB -1.120 40.974 42.059 0.058 0.000 0.898 112 L HN 0.050 nan 8.230 nan 0.000 0.433 113 A N -0.445 122.411 122.820 0.059 0.000 1.908 113 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 113 A C 2.330 179.946 177.584 0.054 0.000 1.181 113 A CA 1.640 53.704 52.037 0.046 0.000 0.627 113 A CB -1.631 17.414 19.000 0.076 0.000 0.818 113 A HN 0.545 nan 8.150 nan 0.000 0.445 114 G N -0.453 108.388 108.800 0.069 0.000 2.422 114 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 114 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 114 G C 1.686 176.586 174.900 -0.001 0.000 1.146 114 G CA 1.142 46.259 45.100 0.029 0.000 0.769 114 G HN 0.585 nan 8.290 nan 0.000 0.547 115 K N -0.030 120.363 120.400 -0.012 0.000 2.103 115 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 115 K C 2.719 179.302 176.600 -0.027 0.000 1.052 115 K CA 1.028 57.294 56.287 -0.035 0.000 0.945 115 K CB -0.128 32.330 32.500 -0.070 0.000 0.722 115 K HN 0.328 nan 8.250 nan 0.000 0.443 116 Q N 0.340 120.130 119.800 -0.018 0.000 2.124 116 Q HA -0.084 4.255 4.340 -0.000 0.000 0.202 116 Q C 1.723 177.716 176.000 -0.012 0.000 0.977 116 Q CA 1.076 56.870 55.803 -0.016 0.000 0.850 116 Q CB 0.081 28.810 28.738 -0.016 0.000 0.901 116 Q HN 0.309 nan 8.270 nan 0.000 0.429 117 L N -1.367 119.852 121.223 -0.006 0.000 2.585 117 L HA 0.246 4.586 4.340 -0.000 0.000 0.226 117 L C 0.980 177.847 176.870 -0.006 0.000 1.113 117 L CA 0.191 55.029 54.840 -0.004 0.000 0.876 117 L CB 0.275 42.337 42.059 0.003 0.000 1.072 117 L HN 0.303 nan 8.230 nan 0.000 0.468 118 G N 1.676 110.471 108.800 -0.009 0.000 2.221 118 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.265 118 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.265 118 G C 0.045 174.937 174.900 -0.014 0.000 1.041 118 G CA 0.395 45.489 45.100 -0.010 0.000 0.807 118 G HN 0.308 nan 8.290 nan 0.000 0.502 119 V N -3.374 116.528 119.914 -0.021 0.000 2.914 119 V HA 0.966 5.086 4.120 -0.000 0.000 0.314 119 V C -2.273 173.779 176.094 -0.070 0.000 1.084 119 V CA -2.678 59.593 62.300 -0.049 0.000 0.963 119 V CB 2.551 34.342 31.823 -0.053 0.000 1.025 119 V HN 0.084 nan 8.190 nan 0.000 0.432 120 P HA 0.248 nan 4.420 nan 0.000 0.272 120 P C 0.625 177.842 177.300 -0.140 0.000 1.223 120 P CA 0.254 63.297 63.100 -0.096 0.000 0.784 120 P CB 1.485 33.092 31.700 -0.154 0.000 0.923 121 A N 2.983 125.767 122.820 -0.060 0.000 2.019 121 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 121 A C 2.009 179.693 177.584 0.166 0.000 1.164 121 A CA 1.627 53.670 52.037 0.011 0.000 0.644 121 A CB -1.829 17.084 19.000 -0.145 0.000 0.805 121 A HN 0.709 nan 8.150 nan 0.000 0.449 122 Y N -0.070 120.498 120.300 0.447 0.000 2.207 122 Y HA -0.149 4.401 4.550 -0.000 0.000 0.287 122 Y C 1.821 177.792 175.900 0.118 0.000 1.156 122 Y CA 1.526 59.753 58.100 0.212 0.000 1.182 122 Y CB -0.687 37.820 38.460 0.080 0.000 0.979 122 Y HN 0.186 nan 8.280 nan 0.000 0.521 123 K N 0.656 120.915 120.400 -0.236 0.000 2.147 123 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 123 K C 1.914 178.547 176.600 0.054 0.000 1.049 123 K CA 1.679 57.923 56.287 -0.071 0.000 0.936 123 K CB -0.273 32.110 32.500 -0.194 0.000 0.722 123 K HN 0.419 nan 8.250 nan 0.000 0.446 124 L N 0.155 121.426 121.223 0.081 0.000 2.418 124 L HA 0.012 4.351 4.340 -0.000 0.000 0.218 124 L C 1.853 178.826 176.870 0.171 0.000 1.125 124 L CA 0.474 55.418 54.840 0.172 0.000 0.835 124 L CB -0.080 42.121 42.059 0.237 0.000 0.953 124 L HN 0.183 nan 8.230 nan 0.000 0.454 125 M N -1.004 118.676 119.600 0.133 0.000 2.494 125 M HA 0.203 4.682 4.480 -0.000 0.000 0.232 125 M C 1.298 177.653 176.300 0.091 0.000 1.137 125 M CA 0.674 56.025 55.300 0.086 0.000 1.012 125 M CB 0.513 33.135 32.600 0.036 0.000 1.567 125 M HN 0.332 nan 8.290 nan 0.000 0.486 126 G N -0.113 108.752 108.800 0.109 0.000 2.284 126 G HA2 0.012 3.972 3.960 -0.000 0.000 0.201 126 G HA3 0.012 3.972 3.960 -0.000 0.000 0.201 126 G C 0.391 175.348 174.900 0.095 0.000 0.998 126 G CA -0.428 44.727 45.100 0.091 0.000 0.651 126 G HN 0.926 nan 8.290 nan 0.000 0.489 127 G N -0.642 108.245 108.800 0.145 0.000 2.617 127 G HA2 0.496 4.456 3.960 -0.000 0.000 0.686 127 G HA3 0.496 4.456 3.960 -0.000 0.000 0.686 127 G C 0.132 175.118 174.900 0.144 0.000 1.214 127 G CA 0.820 46.040 45.100 0.200 0.000 0.796 127 G HN 2.114 nan 8.290 nan 0.000 0.654 128 A N 0.401 123.297 122.820 0.127 0.000 2.524 128 A HA 0.572 4.892 4.320 -0.000 0.000 0.250 128 A C 1.014 178.554 177.584 -0.074 0.000 1.078 128 A CA 1.074 53.040 52.037 -0.117 0.000 0.761 128 A CB 0.308 19.113 19.000 -0.326 0.000 1.012 128 A HN 0.798 nan 8.150 nan 0.000 0.500 129 Q N 0.667 120.417 119.800 -0.084 0.000 2.149 129 Q HA 0.105 4.445 4.340 -0.000 0.000 0.221 129 Q C -0.644 175.320 176.000 -0.061 0.000 0.807 129 Q CA 0.230 55.995 55.803 -0.063 0.000 1.000 129 Q CB 0.476 29.190 28.738 -0.040 0.000 1.157 129 Q HN 0.845 nan 8.270 nan 0.000 0.487 130 K N -1.517 118.829 120.400 -0.090 0.000 2.435 130 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 130 K C 0.197 176.737 176.600 -0.100 0.000 0.954 130 K CA -0.399 55.838 56.287 -0.082 0.000 0.820 130 K CB 1.352 33.806 32.500 -0.076 0.000 1.292 130 K HN -0.139 nan 8.250 nan 0.000 0.436 131 A N 1.257 124.030 122.820 -0.078 0.000 1.972 131 A HA -0.102 4.217 4.320 -0.000 0.000 0.219 131 A C 0.338 177.870 177.584 -0.087 0.000 1.169 131 A CA 1.338 53.329 52.037 -0.076 0.000 0.635 131 A CB -0.187 18.781 19.000 -0.054 0.000 0.810 131 A HN 0.684 nan 8.150 nan 0.000 0.446 132 Q N -1.711 118.038 119.800 -0.085 0.000 2.379 132 Q HA 0.506 4.846 4.340 -0.000 0.000 0.278 132 Q C -1.893 174.055 176.000 -0.088 0.000 1.068 132 Q CA -0.947 54.806 55.803 -0.082 0.000 0.816 132 Q CB 2.091 30.797 28.738 -0.054 0.000 1.387 132 Q HN 0.264 nan 8.270 nan 0.000 0.413 133 L N 1.272 122.438 121.223 -0.095 0.000 2.281 133 L HA 0.398 4.738 4.340 -0.000 0.000 0.285 133 L C -0.843 175.988 176.870 -0.066 0.000 1.074 133 L CA 0.746 55.533 54.840 -0.088 0.000 0.817 133 L CB 1.181 43.175 42.059 -0.107 0.000 1.168 133 L HN 0.561 nan 8.230 nan 0.000 0.434 134 T N 7.007 121.539 114.554 -0.037 0.000 3.150 134 T HA 0.425 4.775 4.350 -0.000 0.000 0.383 134 T C -2.587 172.140 174.700 0.044 0.000 1.313 134 T CA -0.878 61.232 62.100 0.016 0.000 1.235 134 T CB 0.935 69.846 68.868 0.071 0.000 1.088 134 T HN 0.423 nan 8.240 nan 0.000 0.556 135 P HA 0.325 nan 4.420 nan 0.000 0.278 135 P C -0.910 176.104 177.300 -0.477 0.000 1.266 135 P CA -0.765 62.142 63.100 -0.321 0.000 0.807 135 P CB 0.478 31.818 31.700 -0.601 0.000 1.094 136 Y N -1.019 118.973 120.300 -0.514 0.000 2.310 136 Y HA 0.656 5.206 4.550 -0.000 0.000 0.326 136 Y C -1.078 174.484 175.900 -0.563 0.000 1.151 136 Y CA -1.285 56.432 58.100 -0.639 0.000 1.195 136 Y CB 0.282 38.368 38.460 -0.625 0.000 1.210 136 Y HN 0.047 nan 8.280 nan 0.000 0.483 137 F N 2.033 122.013 119.950 0.050 0.000 2.388 137 F HA 0.358 4.885 4.527 -0.000 0.000 0.358 137 F C 0.202 176.029 175.800 0.045 0.000 1.122 137 F CA -0.853 57.146 58.000 -0.003 0.000 1.056 137 F CB 1.465 40.339 39.000 -0.209 0.000 1.155 137 F HN 0.540 nan 8.300 nan 0.000 0.461 138 T N 5.642 120.382 114.554 0.311 0.000 2.769 138 T HA 0.347 4.696 4.350 -0.000 0.000 0.293 138 T C 0.062 174.961 174.700 0.332 0.000 0.931 138 T CA -0.155 62.152 62.100 0.345 0.000 1.139 138 T CB -0.086 69.032 68.868 0.418 0.000 0.881 138 T HN 0.301 nan 8.240 nan 0.000 0.532 139 L N 4.480 125.865 121.223 0.271 0.000 2.280 139 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 139 L C -0.681 176.493 176.870 0.507 0.000 1.023 139 L CA -1.009 54.041 54.840 0.350 0.000 0.819 139 L CB 0.571 42.790 42.059 0.268 0.000 1.212 139 L HN 0.606 nan 8.230 nan 0.000 0.420 140 Y N 5.928 126.437 120.300 0.348 0.000 2.328 140 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 140 Y C -2.197 173.826 175.900 0.204 0.000 0.960 140 Y CA -2.068 56.162 58.100 0.216 0.000 1.134 140 Y CB 1.887 40.374 38.460 0.045 0.000 1.166 140 Y HN 0.367 nan 8.280 nan 0.000 0.464 141 P HA 0.123 nan 4.420 nan 0.000 0.279 141 P C -0.839 176.471 177.300 0.017 0.000 1.239 141 P CA -0.374 62.553 63.100 -0.288 0.000 0.789 141 P CB 1.674 32.931 31.700 -0.738 0.000 0.933 142 S N 1.444 117.212 115.700 0.114 0.000 2.399 142 S HA 0.442 4.912 4.470 -0.000 0.000 0.301 142 S C 0.004 174.628 174.600 0.040 0.000 1.093 142 S CA -0.431 57.852 58.200 0.138 0.000 1.077 142 S CB -0.873 62.376 63.200 0.081 0.000 0.980 142 S HN 0.340 nan 8.310 nan 0.000 0.494 143 V N 2.021 121.959 119.914 0.040 0.000 3.078 143 V HA 0.960 5.079 4.120 -0.000 0.000 0.311 143 V C 0.155 176.263 176.094 0.023 0.000 1.138 143 V CA -1.458 60.843 62.300 0.001 0.000 1.007 143 V CB 1.047 32.840 31.823 -0.051 0.000 1.045 143 V HN 0.773 nan 8.190 nan 0.000 0.432 144 A N 1.524 124.350 122.820 0.011 0.000 2.448 144 A HA 0.743 5.062 4.320 -0.000 0.000 0.239 144 A C 0.812 178.405 177.584 0.015 0.000 1.080 144 A CA 0.273 52.319 52.037 0.016 0.000 0.779 144 A CB -0.029 18.976 19.000 0.008 0.000 1.026 144 A HN 2.369 nan 8.150 nan 0.000 0.499 145 A N 0.502 123.334 122.820 0.020 0.000 2.440 145 A HA 0.476 4.796 4.320 -0.000 0.000 0.251 145 A C 1.112 178.698 177.584 0.003 0.000 1.089 145 A CA 1.030 53.078 52.037 0.019 0.000 0.779 145 A CB -1.142 17.872 19.000 0.024 0.000 1.022 145 A HN 2.520 nan 8.150 nan 0.000 0.492 146 D N -0.186 120.211 120.400 -0.005 0.000 2.701 146 D HA 0.186 4.826 4.640 -0.000 0.000 0.235 146 D C 0.571 176.857 176.300 -0.023 0.000 1.155 146 D CA 1.432 55.421 54.000 -0.019 0.000 0.649 146 D CB -2.052 38.739 40.800 -0.015 0.000 1.050 146 D HN 2.192 nan 8.370 nan 0.000 0.425 147 A N -0.062 122.743 122.820 -0.025 0.000 2.448 147 A HA 0.631 4.951 4.320 -0.000 0.000 0.239 147 A C 1.439 178.997 177.584 -0.043 0.000 1.080 147 A CA 0.810 52.830 52.037 -0.028 0.000 0.779 147 A CB 0.310 19.293 19.000 -0.028 0.000 1.026 147 A HN 1.713 nan 8.150 nan 0.000 0.499 148 T N -0.367 114.167 114.554 -0.033 0.000 2.816 148 T HA 0.413 4.763 4.350 -0.000 0.000 0.282 148 T C 1.180 175.849 174.700 -0.051 0.000 0.993 148 T CA -0.400 61.676 62.100 -0.041 0.000 0.994 148 T CB 0.363 69.219 68.868 -0.019 0.000 1.025 148 T HN 0.407 nan 8.240 nan 0.000 0.529 149 L N 0.727 121.907 121.223 -0.072 0.000 2.131 149 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 149 L C 3.173 180.087 176.870 0.073 0.000 1.092 149 L CA 1.102 55.886 54.840 -0.092 0.000 0.759 149 L CB -0.758 41.223 42.059 -0.130 0.000 0.903 149 L HN 0.803 nan 8.230 nan 0.000 0.435 150 S N -0.238 115.498 115.700 0.061 0.000 2.356 150 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 150 S C 1.822 176.466 174.600 0.074 0.000 1.032 150 S CA 1.402 59.650 58.200 0.080 0.000 1.005 150 S CB -0.053 63.178 63.200 0.051 0.000 0.867 150 S HN 0.438 nan 8.310 nan 0.000 0.449 151 E N 0.519 120.744 120.200 0.042 0.000 2.085 151 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 151 E C 1.971 178.595 176.600 0.040 0.000 0.994 151 E CA 1.383 57.801 56.400 0.030 0.000 0.801 151 E CB -0.264 29.441 29.700 0.008 0.000 0.743 151 E HN 0.536 nan 8.360 nan 0.000 0.453 152 I N 0.567 121.168 120.570 0.053 0.000 2.226 152 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 152 I C 2.344 178.594 176.117 0.221 0.000 1.100 152 I CA 0.742 62.089 61.300 0.079 0.000 1.374 152 I CB -0.296 37.755 38.000 0.085 0.000 1.057 152 I HN -0.004 nan 8.210 nan 0.000 0.413 153 V N 0.739 120.825 119.914 0.287 0.000 2.332 153 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 153 V C 2.559 178.759 176.094 0.175 0.000 1.055 153 V CA 1.779 64.236 62.300 0.262 0.000 1.038 153 V CB -0.634 31.298 31.823 0.181 0.000 0.651 153 V HN 0.403 nan 8.190 nan 0.000 0.450 154 E N 0.435 120.702 120.200 0.112 0.000 2.051 154 E HA -0.176 4.173 4.350 -0.000 0.000 0.192 154 E C 2.382 179.021 176.600 0.065 0.000 0.991 154 E CA 1.588 58.033 56.400 0.075 0.000 0.799 154 E CB -0.746 28.984 29.700 0.049 0.000 0.748 154 E HN 0.569 nan 8.360 nan 0.000 0.449 155 A N 0.205 123.045 122.820 0.033 0.000 2.024 155 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 155 A C 1.949 179.526 177.584 -0.013 0.000 1.164 155 A CA 1.185 53.211 52.037 -0.019 0.000 0.643 155 A CB -0.692 18.253 19.000 -0.092 0.000 0.806 155 A HN 0.223 nan 8.150 nan 0.000 0.451 156 Y N -0.034 120.294 120.300 0.046 0.000 2.395 156 Y HA -0.037 4.513 4.550 -0.000 0.000 0.293 156 Y C 2.271 178.189 175.900 0.030 0.000 1.123 156 Y CA 1.193 59.314 58.100 0.036 0.000 1.227 156 Y CB -0.114 38.350 38.460 0.006 0.000 1.012 156 Y HN 0.287 nan 8.280 nan 0.000 0.552 157 K N -0.158 120.349 120.400 0.177 0.000 2.032 157 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 157 K C -0.632 176.028 176.600 0.100 0.000 1.048 157 K CA 1.799 58.152 56.287 0.110 0.000 0.927 157 K CB -1.210 31.335 32.500 0.075 0.000 0.712 157 K HN 0.257 nan 8.250 nan 0.000 0.441 158 P HA -0.120 nan 4.420 nan 0.000 0.219 158 P C 1.329 178.714 177.300 0.142 0.000 1.150 158 P CA 1.167 64.324 63.100 0.095 0.000 0.814 158 P CB 0.012 31.758 31.700 0.077 0.000 0.787 159 L N -0.988 120.348 121.223 0.188 0.000 2.046 159 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 159 L C 2.682 179.672 176.870 0.200 0.000 1.077 159 L CA 1.344 56.346 54.840 0.271 0.000 0.747 159 L CB -0.810 41.434 42.059 0.307 0.000 0.896 159 L HN -0.148 nan 8.230 nan 0.000 0.432 160 I N -0.333 120.317 120.570 0.132 0.000 2.252 160 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 160 I C 2.771 178.917 176.117 0.047 0.000 1.102 160 I CA 1.092 62.416 61.300 0.040 0.000 1.385 160 I CB -0.434 37.563 38.000 -0.005 0.000 1.064 160 I HN 0.183 nan 8.210 nan 0.000 0.414 161 A N 0.535 123.395 122.820 0.066 0.000 1.933 161 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 161 A C 2.366 179.994 177.584 0.074 0.000 1.175 161 A CA 1.872 53.941 52.037 0.054 0.000 0.628 161 A CB -0.508 18.521 19.000 0.048 0.000 0.814 161 A HN 0.333 nan 8.150 nan 0.000 0.444 162 K N -0.476 120.002 120.400 0.130 0.000 2.148 162 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 162 K C 2.140 178.868 176.600 0.214 0.000 1.050 162 K CA 0.990 57.367 56.287 0.151 0.000 0.942 162 K CB -0.279 32.321 32.500 0.166 0.000 0.724 162 K HN 0.394 nan 8.250 nan 0.000 0.446 163 A N 1.557 124.531 122.820 0.256 0.000 1.877 163 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 163 A C 1.844 179.449 177.584 0.036 0.000 1.186 163 A CA 1.671 53.777 52.037 0.115 0.000 0.620 163 A CB -0.339 18.588 19.000 -0.121 0.000 0.822 163 A HN 0.279 nan 8.150 nan 0.000 0.443 164 K N -0.537 119.877 120.400 0.022 0.000 2.057 164 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 164 K C 2.096 178.701 176.600 0.007 0.000 1.049 164 K CA 1.308 57.599 56.287 0.007 0.000 0.931 164 K CB -0.175 32.327 32.500 0.004 0.000 0.714 164 K HN 0.515 nan 8.250 nan 0.000 0.440 165 E N 0.852 121.060 120.200 0.013 0.000 2.160 165 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 165 E C 1.612 178.198 176.600 -0.024 0.000 0.991 165 E CA 0.984 57.382 56.400 -0.004 0.000 0.810 165 E CB 0.259 29.956 29.700 -0.004 0.000 0.742 165 E HN 0.132 nan 8.360 nan 0.000 0.466 166 R N -0.879 119.601 120.500 -0.034 0.000 2.310 166 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 166 R C 1.241 177.514 176.300 -0.045 0.000 0.933 166 R CA 0.696 56.751 56.100 -0.075 0.000 1.054 166 R CB -0.110 30.094 30.300 -0.159 0.000 0.985 166 R HN 0.267 nan 8.270 nan 0.000 0.489 167 G N 1.070 109.862 108.800 -0.014 0.000 2.198 167 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 167 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 167 G C 0.304 175.226 174.900 0.037 0.000 1.042 167 G CA 0.269 45.374 45.100 0.008 0.000 0.791 167 G HN 0.563 nan 8.290 nan 0.000 0.502 168 A N -0.484 122.361 122.820 0.042 0.000 2.531 168 A HA 0.566 4.886 4.320 -0.000 0.000 0.236 168 A C 1.421 179.057 177.584 0.087 0.000 1.062 168 A CA 0.833 52.953 52.037 0.137 0.000 0.760 168 A CB 0.400 19.492 19.000 0.153 0.000 0.995 168 A HN 0.246 nan 8.150 nan 0.000 0.501 169 K N 0.304 120.762 120.400 0.096 0.000 2.379 169 K HA 0.353 4.673 4.320 -0.000 0.000 0.194 169 K C 0.260 176.789 176.600 -0.118 0.000 1.031 169 K CA 1.156 57.469 56.287 0.043 0.000 1.037 169 K CB 0.138 32.740 32.500 0.169 0.000 0.824 169 K HN 0.915 nan 8.250 nan 0.000 0.516 170 A N 0.525 123.212 122.820 -0.222 0.000 2.582 170 A HA 0.506 4.826 4.320 -0.000 0.000 0.297 170 A C -1.050 176.379 177.584 -0.259 0.000 1.059 170 A CA -0.768 51.005 52.037 -0.440 0.000 0.705 170 A CB 1.167 19.505 19.000 -1.104 0.000 1.279 170 A HN -0.068 nan 8.150 nan 0.000 0.404 171 V N -1.019 118.727 119.914 -0.281 0.000 3.007 171 V HA 0.869 4.989 4.120 -0.000 0.000 0.311 171 V C -0.594 175.339 176.094 -0.268 0.000 1.120 171 V CA -0.936 61.257 62.300 -0.178 0.000 0.980 171 V CB 1.868 33.586 31.823 -0.176 0.000 1.033 171 V HN 1.094 nan 8.190 nan 0.000 0.429 172 K N 2.446 122.770 120.400 -0.127 0.000 2.274 172 K HA 0.758 5.078 4.320 -0.000 0.000 0.262 172 K C -0.567 175.995 176.600 -0.063 0.000 0.961 172 K CA -0.599 55.588 56.287 -0.166 0.000 0.833 172 K CB 1.872 34.346 32.500 -0.044 0.000 1.102 172 K HN 1.105 nan 8.250 nan 0.000 0.436 173 V N 0.541 120.363 119.914 -0.153 0.000 2.966 173 V HA 0.662 4.782 4.120 -0.000 0.000 0.317 173 V C -0.381 175.736 176.094 0.039 0.000 1.070 173 V CA -0.742 61.460 62.300 -0.163 0.000 1.008 173 V CB 1.235 32.730 31.823 -0.545 0.000 1.070 173 V HN 0.875 nan 8.190 nan 0.000 0.457 174 C N 1.667 121.082 119.300 0.192 0.000 2.667 174 C HA 0.659 5.119 4.460 -0.000 0.000 0.323 174 C C 0.029 175.185 174.990 0.277 0.000 1.214 174 C CA -0.660 58.492 59.018 0.224 0.000 1.721 174 C CB 1.111 28.996 27.740 0.242 0.000 2.275 174 C HN 0.838 nan 8.230 nan 0.000 0.491 175 I N 3.389 124.091 120.570 0.220 0.000 2.307 175 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 175 I C -0.104 176.045 176.117 0.054 0.000 1.054 175 I CA -0.040 61.357 61.300 0.161 0.000 1.218 175 I CB 0.169 38.241 38.000 0.120 0.000 1.398 175 I HN 0.439 nan 8.210 nan 0.000 0.475 176 I N 8.202 128.771 120.570 -0.002 0.000 2.741 176 I HA 0.052 4.222 4.170 -0.000 0.000 0.288 176 I C -1.904 174.192 176.117 -0.035 0.000 1.192 176 I CA -1.628 59.664 61.300 -0.014 0.000 1.426 176 I CB -0.456 37.499 38.000 -0.074 0.000 1.367 176 I HN 0.215 nan 8.210 nan 0.000 0.563 177 P HA 0.118 nan 4.420 nan 0.000 0.263 177 P C -0.404 176.864 177.300 -0.053 0.000 1.195 177 P CA 0.210 63.293 63.100 -0.028 0.000 0.762 177 P CB 0.272 31.981 31.700 0.014 0.000 0.799 178 N N 1.998 120.642 118.700 -0.092 0.000 2.747 178 N HA 0.070 4.810 4.740 -0.000 0.000 0.262 178 N C -0.595 174.850 175.510 -0.107 0.000 1.261 178 N CA -0.369 52.625 53.050 -0.094 0.000 0.809 178 N CB 0.561 38.977 38.487 -0.119 0.000 1.450 178 N HN 0.220 nan 8.380 nan 0.000 0.560 179 D N 1.577 121.928 120.400 -0.082 0.000 2.325 179 D HA 0.044 4.684 4.640 -0.000 0.000 0.225 179 D C 0.472 176.731 176.300 -0.068 0.000 1.096 179 D CA 0.300 54.250 54.000 -0.083 0.000 0.844 179 D CB 0.358 41.121 40.800 -0.063 0.000 0.925 179 D HN 0.318 nan 8.370 nan 0.000 0.513 180 K N -0.153 120.208 120.400 -0.064 0.000 2.397 180 K HA 0.255 4.575 4.320 -0.000 0.000 0.202 180 K C -0.655 175.911 176.600 -0.057 0.000 1.022 180 K CA -0.155 56.101 56.287 -0.052 0.000 1.141 180 K CB 1.305 33.780 32.500 -0.042 0.000 0.857 180 K HN 0.029 nan 8.250 nan 0.000 0.514 181 V N 1.346 121.217 119.914 -0.073 0.000 2.656 181 V HA 0.194 4.314 4.120 -0.000 0.000 0.307 181 V C -0.288 175.766 176.094 -0.068 0.000 1.051 181 V CA -0.752 61.505 62.300 -0.072 0.000 0.893 181 V CB 2.008 33.772 31.823 -0.100 0.000 0.999 181 V HN 0.305 nan 8.190 nan 0.000 0.426 182 S N 3.002 118.677 115.700 -0.041 0.000 2.645 182 S HA 0.264 4.734 4.470 -0.000 0.000 0.266 182 S C 0.635 175.245 174.600 0.016 0.000 1.258 182 S CA -0.357 57.827 58.200 -0.028 0.000 0.990 182 S CB 1.130 64.313 63.200 -0.028 0.000 0.967 182 S HN 0.694 nan 8.310 nan 0.000 0.556 183 D N 0.549 120.984 120.400 0.059 0.000 2.144 183 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 183 D C 1.775 178.253 176.300 0.297 0.000 0.978 183 D CA 0.851 54.981 54.000 0.217 0.000 0.833 183 D CB -0.175 40.823 40.800 0.330 0.000 0.961 183 D HN 0.463 nan 8.370 nan 0.000 0.470 184 K N 1.060 121.600 120.400 0.233 0.000 2.089 184 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 184 K C 1.814 178.525 176.600 0.186 0.000 1.048 184 K CA 1.219 57.681 56.287 0.292 0.000 0.926 184 K CB -0.116 32.483 32.500 0.166 0.000 0.714 184 K HN 0.295 nan 8.250 nan 0.000 0.448 185 E N -0.007 120.263 120.200 0.117 0.000 2.150 185 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 185 E C 1.995 178.667 176.600 0.121 0.000 0.985 185 E CA 0.574 57.028 56.400 0.090 0.000 0.814 185 E CB 0.005 29.726 29.700 0.034 0.000 0.752 185 E HN 0.177 nan 8.360 nan 0.000 0.466 186 I N 0.772 121.418 120.570 0.128 0.000 2.226 186 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 186 I C 2.353 178.597 176.117 0.213 0.000 1.100 186 I CA 1.018 62.429 61.300 0.186 0.000 1.374 186 I CB -1.051 37.053 38.000 0.174 0.000 1.057 186 I HN 0.022 nan 8.210 nan 0.000 0.413 187 V N 1.387 121.394 119.914 0.154 0.000 2.287 187 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 187 V C 2.821 178.958 176.094 0.072 0.000 1.053 187 V CA 1.983 64.323 62.300 0.067 0.000 1.027 187 V CB -1.100 30.738 31.823 0.024 0.000 0.646 187 V HN 0.470 nan 8.190 nan 0.000 0.447 188 A N -0.951 121.933 122.820 0.106 0.000 1.873 188 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 188 A C 2.156 179.808 177.584 0.114 0.000 1.186 188 A CA 2.000 54.092 52.037 0.091 0.000 0.616 188 A CB -0.847 18.209 19.000 0.093 0.000 0.823 188 A HN 0.643 nan 8.150 nan 0.000 0.442 189 Y N 0.791 121.103 120.300 0.019 0.000 2.040 189 Y HA -0.272 4.278 4.550 -0.000 0.000 0.275 189 Y C 1.905 177.802 175.900 -0.005 0.000 1.171 189 Y CA 2.252 60.360 58.100 0.014 0.000 1.123 189 Y CB -0.518 37.956 38.460 0.024 0.000 0.963 189 Y HN 0.215 nan 8.280 nan 0.000 0.493 190 L N -0.277 120.874 121.223 -0.121 0.000 2.217 190 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 190 L C 2.635 179.394 176.870 -0.185 0.000 1.107 190 L CA 1.056 55.740 54.840 -0.260 0.000 0.783 190 L CB -0.498 41.511 42.059 -0.082 0.000 0.919 190 L HN 0.173 nan 8.230 nan 0.000 0.442 191 R N 0.076 120.523 120.500 -0.088 0.000 2.073 191 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 191 R C 2.156 178.404 176.300 -0.086 0.000 1.134 191 R CA 1.469 57.531 56.100 -0.063 0.000 0.952 191 R CB -0.333 29.960 30.300 -0.010 0.000 0.850 191 R HN 0.413 nan 8.270 nan 0.000 0.433 192 E N 0.854 121.004 120.200 -0.083 0.000 2.058 192 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 192 E C 2.119 178.627 176.600 -0.154 0.000 0.997 192 E CA 1.170 57.521 56.400 -0.081 0.000 0.801 192 E CB -0.068 29.610 29.700 -0.036 0.000 0.746 192 E HN 0.258 nan 8.360 nan 0.000 0.450 193 L N 0.331 121.390 121.223 -0.274 0.000 2.079 193 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 193 L C 2.698 179.385 176.870 -0.306 0.000 1.081 193 L CA 1.101 55.737 54.840 -0.339 0.000 0.752 193 L CB -0.374 41.362 42.059 -0.537 0.000 0.896 193 L HN 0.065 nan 8.230 nan 0.000 0.433 194 R N 0.806 121.126 120.500 -0.300 0.000 2.096 194 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 194 R C 1.966 178.074 176.300 -0.321 0.000 1.127 194 R CA 1.610 57.486 56.100 -0.373 0.000 0.968 194 R CB -0.365 29.700 30.300 -0.393 0.000 0.861 194 R HN 0.381 nan 8.270 nan 0.000 0.440 195 E N -0.662 119.442 120.200 -0.161 0.000 2.058 195 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 195 E C 1.882 178.431 176.600 -0.083 0.000 0.997 195 E CA 1.750 58.112 56.400 -0.062 0.000 0.801 195 E CB -0.055 29.641 29.700 -0.006 0.000 0.746 195 E HN 0.146 nan 8.360 nan 0.000 0.450 196 V N 1.199 121.048 119.914 -0.109 0.000 2.358 196 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 196 V C 2.202 178.227 176.094 -0.116 0.000 1.047 196 V CA 1.414 63.661 62.300 -0.088 0.000 1.035 196 V CB -0.366 31.410 31.823 -0.078 0.000 0.658 196 V HN 0.267 nan 8.190 nan 0.000 0.452 197 I N -0.261 120.193 120.570 -0.194 0.000 2.226 197 I HA 0.081 4.251 4.170 -0.000 0.000 0.245 197 I C 1.471 177.467 176.117 -0.202 0.000 1.100 197 I CA 1.207 62.377 61.300 -0.218 0.000 1.374 197 I CB -0.680 37.138 38.000 -0.304 0.000 1.057 197 I HN 0.542 nan 8.210 nan 0.000 0.413 198 G N -0.305 108.342 108.800 -0.255 0.000 2.660 198 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.215 198 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.215 198 G C -0.699 173.956 174.900 -0.407 0.000 1.345 198 G CA -0.158 44.827 45.100 -0.192 0.000 0.877 198 G HN 0.312 nan 8.290 nan 0.000 0.549 199 W N -0.522 120.760 121.300 -0.029 0.000 2.599 199 W HA 0.532 5.192 4.660 -0.000 0.000 0.396 199 W C 1.108 177.618 176.519 -0.015 0.000 0.944 199 W CA 0.298 57.629 57.345 -0.023 0.000 2.042 199 W CB 0.868 30.317 29.460 -0.018 0.000 1.184 199 W HN 0.572 nan 8.180 nan 0.000 0.604 200 D N 0.021 120.480 120.400 0.097 0.000 2.469 200 D HA 0.223 4.863 4.640 -0.000 0.000 0.213 200 D C 0.420 176.731 176.300 0.019 0.000 1.135 200 D CA 0.639 54.682 54.000 0.071 0.000 0.834 200 D CB 0.396 41.231 40.800 0.059 0.000 1.009 200 D HN -0.119 nan 8.370 nan 0.000 0.507 201 M N 0.394 119.969 119.600 -0.040 0.000 2.530 201 M HA 0.300 4.780 4.480 -0.000 0.000 0.307 201 M C -0.842 175.381 176.300 -0.128 0.000 1.161 201 M CA -0.976 54.274 55.300 -0.083 0.000 0.903 201 M CB 2.252 34.781 32.600 -0.118 0.000 1.711 201 M HN -0.251 nan 8.290 nan 0.000 0.451 202 D N 2.737 123.047 120.400 -0.150 0.000 2.372 202 D HA 0.256 4.896 4.640 -0.000 0.000 0.243 202 D C -0.815 175.297 176.300 -0.314 0.000 1.121 202 D CA 0.418 54.302 54.000 -0.193 0.000 0.898 202 D CB 1.230 41.875 40.800 -0.259 0.000 1.202 202 D HN 0.488 nan 8.370 nan 0.000 0.428 203 M N 2.810 122.235 119.600 -0.291 0.000 2.190 203 M HA 0.320 4.800 4.480 -0.000 0.000 0.312 203 M C -1.653 174.416 176.300 -0.384 0.000 0.990 203 M CA -0.621 54.472 55.300 -0.346 0.000 0.927 203 M CB 1.007 33.408 32.600 -0.331 0.000 1.571 203 M HN 0.163 nan 8.290 nan 0.000 0.427 204 M N 4.190 123.470 119.600 -0.533 0.000 2.578 204 M HA 0.629 5.109 4.480 -0.000 0.000 0.321 204 M C -1.009 175.078 176.300 -0.355 0.000 1.182 204 M CA -0.619 54.262 55.300 -0.698 0.000 0.965 204 M CB 2.199 33.914 32.600 -1.475 0.000 1.694 204 M HN 0.420 nan 8.290 nan 0.000 0.461 205 V N 0.816 120.639 119.914 -0.152 0.000 2.487 205 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 205 V C -1.171 175.019 176.094 0.159 0.000 1.028 205 V CA -0.806 61.513 62.300 0.033 0.000 0.860 205 V CB 1.941 33.848 31.823 0.141 0.000 0.991 205 V HN 0.746 nan 8.190 nan 0.000 0.427 206 D N 2.935 123.430 120.400 0.158 0.000 2.373 206 D HA 0.260 4.899 4.640 -0.000 0.000 0.227 206 D C 0.628 177.021 176.300 0.155 0.000 1.091 206 D CA -0.297 53.797 54.000 0.158 0.000 0.840 206 D CB 1.608 42.496 40.800 0.146 0.000 1.060 206 D HN 0.570 nan 8.370 nan 0.000 0.502 207 C N 3.425 122.817 119.300 0.153 0.000 2.562 207 C HA 0.160 4.620 4.460 -0.000 0.000 0.266 207 C C 1.601 176.626 174.990 0.058 0.000 1.382 207 C CA -0.368 58.777 59.018 0.212 0.000 1.742 207 C CB -1.735 26.271 27.740 0.444 0.000 1.812 207 C HN 0.790 nan 8.230 nan 0.000 0.559 208 L N -0.029 121.173 121.223 -0.035 0.000 3.833 208 L HA -0.295 4.044 4.340 -0.000 0.000 0.447 208 L C 0.042 176.945 176.870 0.055 0.000 1.213 208 L CA 0.150 54.978 54.840 -0.021 0.000 0.801 208 L CB -2.026 40.084 42.059 0.085 0.000 1.676 208 L HN 0.553 nan 8.230 nan 0.000 0.883 209 Y N -2.871 117.519 120.300 0.150 0.000 3.825 209 Y HA -0.353 4.197 4.550 -0.000 0.000 0.221 209 Y C 1.827 177.783 175.900 0.094 0.000 1.195 209 Y CA 1.293 59.489 58.100 0.159 0.000 1.699 209 Y CB -1.713 36.828 38.460 0.134 0.000 1.531 209 Y HN 0.541 nan 8.280 nan 0.000 0.640 210 R N -0.156 120.377 120.500 0.055 0.000 2.091 210 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 210 R C 0.552 176.750 176.300 -0.170 0.000 1.136 210 R CA 1.519 57.488 56.100 -0.219 0.000 0.959 210 R CB 0.087 29.954 30.300 -0.722 0.000 0.856 210 R HN 0.383 nan 8.270 nan 0.000 0.437 211 W N 0.179 121.562 121.300 0.139 0.000 2.449 211 W HA 0.164 4.823 4.660 -0.000 0.000 0.331 211 W C 0.843 177.440 176.519 0.129 0.000 1.119 211 W CA -0.260 57.158 57.345 0.123 0.000 1.240 211 W CB 1.674 31.213 29.460 0.133 0.000 1.251 211 W HN 0.141 nan 8.180 nan 0.000 0.576 212 T N -2.938 111.814 114.554 0.330 0.000 2.999 212 T HA -0.041 4.309 4.350 -0.000 0.000 0.247 212 T C -0.026 174.810 174.700 0.227 0.000 1.012 212 T CA 0.236 62.480 62.100 0.241 0.000 1.048 212 T CB 0.192 69.159 68.868 0.164 0.000 1.020 212 T HN 0.166 nan 8.240 nan 0.000 0.478 213 D N 1.443 121.979 120.400 0.227 0.000 2.274 213 D HA 0.141 4.781 4.640 -0.000 0.000 0.239 213 D C 1.091 177.473 176.300 0.137 0.000 1.104 213 D CA -1.187 52.905 54.000 0.154 0.000 0.840 213 D CB 0.697 41.539 40.800 0.070 0.000 1.100 213 D HN 0.414 nan 8.370 nan 0.000 0.477 214 W N 4.223 125.537 121.300 0.024 0.000 2.363 214 W HA -0.151 4.509 4.660 -0.000 0.000 0.296 214 W C 0.733 177.230 176.519 -0.037 0.000 1.212 214 W CA 0.413 57.740 57.345 -0.030 0.000 1.260 214 W CB -0.596 28.840 29.460 -0.040 0.000 1.131 214 W HN 0.399 nan 8.180 nan 0.000 0.530 215 Q N 1.202 120.393 119.800 -1.016 0.000 2.291 215 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 215 Q C 2.082 177.855 176.000 -0.378 0.000 0.976 215 Q CA 1.427 56.657 55.803 -0.955 0.000 0.875 215 Q CB -0.305 27.917 28.738 -0.860 0.000 0.927 215 Q HN 0.497 nan 8.270 nan 0.000 0.450 216 K N 0.173 120.441 120.400 -0.219 0.000 2.098 216 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 216 K C 2.088 178.529 176.600 -0.265 0.000 1.051 216 K CA 0.735 56.971 56.287 -0.085 0.000 0.957 216 K CB 0.024 32.595 32.500 0.118 0.000 0.738 216 K HN 0.092 nan 8.250 nan 0.000 0.447 217 A N 1.756 124.215 122.820 -0.601 0.000 1.908 217 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 217 A C 2.077 179.495 177.584 -0.276 0.000 1.181 217 A CA 1.550 53.055 52.037 -0.887 0.000 0.627 217 A CB -0.563 18.101 19.000 -0.560 0.000 0.818 217 A HN 0.269 nan 8.150 nan 0.000 0.445 218 R N -1.700 118.724 120.500 -0.126 0.000 2.094 218 R HA -0.250 4.089 4.340 -0.000 0.000 0.239 218 R C 2.077 178.363 176.300 -0.023 0.000 1.137 218 R CA 2.230 58.317 56.100 -0.022 0.000 0.943 218 R CB -0.523 29.702 30.300 -0.126 0.000 0.850 218 R HN 0.748 nan 8.270 nan 0.000 0.433 219 W N 1.148 122.332 121.300 -0.193 0.000 2.355 219 W HA -0.169 4.490 4.660 -0.000 0.000 0.309 219 W C 2.007 178.429 176.519 -0.161 0.000 1.206 219 W CA 2.153 59.410 57.345 -0.146 0.000 1.284 219 W CB -0.494 28.888 29.460 -0.130 0.000 1.145 219 W HN 0.019 nan 8.180 nan 0.000 0.502 220 T N 0.777 115.330 114.554 -0.003 0.000 2.684 220 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 220 T C 1.348 175.685 174.700 -0.605 0.000 1.036 220 T CA 1.927 63.836 62.100 -0.319 0.000 1.148 220 T CB -0.654 67.960 68.868 -0.422 0.000 0.863 220 T HN 0.060 nan 8.240 nan 0.000 0.436 221 F N 0.670 120.485 119.950 -0.224 0.000 2.743 221 F HA 0.312 4.839 4.527 -0.000 0.000 0.297 221 F C 2.307 178.000 175.800 -0.179 0.000 1.131 221 F CA -0.209 57.685 58.000 -0.176 0.000 1.426 221 F CB -0.291 38.620 39.000 -0.149 0.000 1.116 221 F HN -0.042 nan 8.300 nan 0.000 0.583 222 R N 0.408 120.835 120.500 -0.122 0.000 2.073 222 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 222 R C 2.128 178.267 176.300 -0.269 0.000 1.134 222 R CA 1.396 57.388 56.100 -0.180 0.000 0.952 222 R CB -0.096 30.070 30.300 -0.223 0.000 0.850 222 R HN 0.084 nan 8.270 nan 0.000 0.433 223 Q N 0.460 119.973 119.800 -0.478 0.000 2.181 223 Q HA -0.123 4.217 4.340 -0.000 0.000 0.205 223 Q C 1.821 177.682 176.000 -0.231 0.000 0.980 223 Q CA 1.211 56.744 55.803 -0.449 0.000 0.862 223 Q CB -0.096 28.225 28.738 -0.694 0.000 0.905 223 Q HN 0.432 nan 8.270 nan 0.000 0.429 224 L N 0.446 121.567 121.223 -0.170 0.000 2.611 224 L HA 0.060 4.399 4.340 -0.000 0.000 0.229 224 L C 1.651 178.529 176.870 0.013 0.000 1.137 224 L CA -0.046 54.763 54.840 -0.052 0.000 0.901 224 L CB -0.050 42.009 42.059 -0.000 0.000 1.098 224 L HN 0.140 nan 8.230 nan 0.000 0.456 225 E N 0.928 121.123 120.200 -0.008 0.000 2.171 225 E HA -0.259 4.090 4.350 -0.000 0.000 0.197 225 E C 1.302 177.930 176.600 0.047 0.000 0.997 225 E CA 1.615 58.026 56.400 0.018 0.000 0.810 225 E CB -0.002 29.694 29.700 -0.006 0.000 0.738 225 E HN 0.606 nan 8.360 nan 0.000 0.467 226 D N 0.538 120.967 120.400 0.049 0.000 2.355 226 D HA -0.099 4.541 4.640 -0.000 0.000 0.218 226 D C 1.725 178.165 176.300 0.234 0.000 1.004 226 D CA 0.287 54.345 54.000 0.097 0.000 0.880 226 D CB -0.430 40.402 40.800 0.054 0.000 0.911 226 D HN 0.456 nan 8.370 nan 0.000 0.528 227 I N -3.594 117.080 120.570 0.172 0.000 3.793 227 I HA 0.167 4.337 4.170 -0.000 0.000 0.315 227 I C -0.217 175.943 176.117 0.072 0.000 1.275 227 I CA 0.050 61.441 61.300 0.152 0.000 1.214 227 I CB -0.147 37.842 38.000 -0.019 0.000 1.018 227 I HN -0.320 nan 8.210 nan 0.000 0.439 228 D N 2.348 122.824 120.400 0.126 0.000 2.718 228 D HA -0.130 4.509 4.640 -0.000 0.000 0.242 228 D C -0.060 176.252 176.300 0.021 0.000 1.123 228 D CA 0.492 54.559 54.000 0.111 0.000 0.690 228 D CB -0.935 40.023 40.800 0.263 0.000 1.059 228 D HN 0.413 nan 8.370 nan 0.000 0.429 229 L N 0.767 121.990 121.223 0.001 0.000 2.540 229 L HA -0.063 4.277 4.340 -0.000 0.000 0.276 229 L C 1.935 178.792 176.870 -0.022 0.000 1.212 229 L CA -0.002 54.817 54.840 -0.034 0.000 0.893 229 L CB 0.207 42.260 42.059 -0.010 0.000 1.138 229 L HN 0.209 nan 8.230 nan 0.000 0.491 230 Y N 5.301 125.494 120.300 -0.177 0.000 2.200 230 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 230 Y C 0.494 176.368 175.900 -0.043 0.000 1.137 230 Y CA 0.920 58.937 58.100 -0.139 0.000 1.163 230 Y CB 0.350 38.664 38.460 -0.243 0.000 0.988 230 Y HN 0.499 nan 8.280 nan 0.000 0.518 231 F N -1.230 118.735 119.950 0.025 0.000 2.686 231 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 231 F C -1.968 173.750 175.800 -0.135 0.000 1.128 231 F CA -2.828 55.121 58.000 -0.084 0.000 0.946 231 F CB 0.404 39.390 39.000 -0.022 0.000 1.336 231 F HN -0.287 nan 8.300 nan 0.000 0.457 232 I N 2.057 122.777 120.570 0.250 0.000 2.410 232 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 232 I C -0.757 175.356 176.117 -0.008 0.000 1.009 232 I CA -0.462 60.838 61.300 -0.001 0.000 1.111 232 I CB 1.817 39.508 38.000 -0.515 0.000 1.262 232 I HN 0.784 nan 8.210 nan 0.000 0.443 233 E N 6.091 126.335 120.200 0.074 0.000 2.191 233 E HA 0.620 4.970 4.350 -0.000 0.000 0.274 233 E C 0.269 176.833 176.600 -0.059 0.000 0.948 233 E CA -0.440 55.928 56.400 -0.053 0.000 0.802 233 E CB 1.615 31.324 29.700 0.014 0.000 1.137 233 E HN 0.795 nan 8.360 nan 0.000 0.397 234 A N 2.944 125.684 122.820 -0.133 0.000 2.791 234 A HA -0.245 4.075 4.320 -0.000 0.000 0.292 234 A C 1.221 178.673 177.584 -0.221 0.000 1.487 234 A CA 0.816 52.611 52.037 -0.403 0.000 0.760 234 A CB -2.487 16.014 19.000 -0.833 0.000 1.031 234 A HN 0.795 nan 8.150 nan 0.000 0.503 235 C N -1.111 118.228 119.300 0.065 0.000 2.486 235 C HA 0.483 4.943 4.460 -0.000 0.000 0.279 235 C C 1.286 176.465 174.990 0.314 0.000 1.302 235 C CA 1.457 60.622 59.018 0.245 0.000 1.720 235 C CB -0.833 26.964 27.740 0.095 0.000 2.030 235 C HN 0.631 nan 8.230 nan 0.000 0.490 236 L N 0.581 121.910 121.223 0.177 0.000 2.271 236 L HA 0.435 4.775 4.340 -0.000 0.000 0.265 236 L C -0.480 176.693 176.870 0.504 0.000 1.013 236 L CA -0.915 54.040 54.840 0.192 0.000 0.820 236 L CB 0.673 42.575 42.059 -0.263 0.000 1.352 236 L HN 0.084 nan 8.230 nan 0.000 0.443 237 Q N 0.329 120.395 119.800 0.443 0.000 2.395 237 Q HA -0.031 4.309 4.340 -0.000 0.000 0.271 237 Q C 0.797 177.110 176.000 0.522 0.000 1.026 237 Q CA 0.311 56.385 55.803 0.451 0.000 0.900 237 Q CB 0.432 29.329 28.738 0.264 0.000 1.266 237 Q HN 0.511 nan 8.270 nan 0.000 0.430 238 H N 1.971 121.234 119.070 0.322 0.000 2.421 238 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 238 H C 0.164 175.628 175.328 0.227 0.000 1.087 238 H CA 1.429 57.693 56.048 0.361 0.000 1.330 238 H CB 0.715 30.578 29.762 0.168 0.000 1.388 238 H HN 0.543 nan 8.280 nan 0.000 0.526 239 D N 0.420 120.930 120.400 0.182 0.000 2.355 239 D HA -0.072 4.568 4.640 -0.000 0.000 0.218 239 D C 0.161 176.418 176.300 -0.072 0.000 1.004 239 D CA 0.439 54.458 54.000 0.031 0.000 0.880 239 D CB -0.210 40.624 40.800 0.057 0.000 0.911 239 D HN 0.264 nan 8.370 nan 0.000 0.528 240 D N 0.834 121.246 120.400 0.020 0.000 2.522 240 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 240 D C 1.163 177.457 176.300 -0.011 0.000 1.149 240 D CA -0.315 53.709 54.000 0.040 0.000 0.981 240 D CB 0.320 41.208 40.800 0.146 0.000 1.041 240 D HN -0.183 nan 8.370 nan 0.000 0.518 241 L N 2.884 123.956 121.223 -0.251 0.000 2.093 241 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 241 L C 2.113 178.865 176.870 -0.196 0.000 1.085 241 L CA 1.156 55.755 54.840 -0.402 0.000 0.755 241 L CB -0.486 41.284 42.059 -0.482 0.000 0.904 241 L HN 0.517 nan 8.230 nan 0.000 0.435 242 I N -1.103 119.378 120.570 -0.148 0.000 2.252 242 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 242 I C 2.480 178.471 176.117 -0.210 0.000 1.102 242 I CA 1.182 62.388 61.300 -0.157 0.000 1.385 242 I CB -0.870 37.054 38.000 -0.126 0.000 1.064 242 I HN 0.320 nan 8.210 nan 0.000 0.414 243 G N 0.143 108.863 108.800 -0.133 0.000 2.446 243 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.217 243 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.217 243 G C 1.351 176.139 174.900 -0.185 0.000 1.168 243 G CA 1.009 46.009 45.100 -0.166 0.000 0.771 243 G HN 0.381 nan 8.290 nan 0.000 0.551 244 H N 0.435 119.440 119.070 -0.108 0.000 2.352 244 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 244 H C 2.713 177.964 175.328 -0.129 0.000 1.097 244 H CA 1.966 57.982 56.048 -0.054 0.000 1.311 244 H CB -0.113 29.663 29.762 0.024 0.000 1.377 244 H HN 0.585 nan 8.280 nan 0.000 0.504 245 Q N 1.339 121.093 119.800 -0.075 0.000 2.119 245 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 245 Q C 1.710 177.553 176.000 -0.261 0.000 0.972 245 Q CA 1.681 57.402 55.803 -0.137 0.000 0.847 245 Q CB -0.028 28.625 28.738 -0.142 0.000 0.903 245 Q HN 0.289 nan 8.270 nan 0.000 0.433 246 K N -0.141 119.960 120.400 -0.497 0.000 2.025 246 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 246 K C 2.002 178.201 176.600 -0.668 0.000 1.049 246 K CA 1.196 56.954 56.287 -0.882 0.000 0.933 246 K CB -0.284 31.126 32.500 -1.817 0.000 0.714 246 K HN 0.197 nan 8.250 nan 0.000 0.438 247 L N 1.220 122.226 121.223 -0.361 0.000 2.017 247 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 247 L C 2.197 179.072 176.870 0.008 0.000 1.073 247 L CA 1.890 56.773 54.840 0.072 0.000 0.745 247 L CB -0.700 41.427 42.059 0.114 0.000 0.894 247 L HN 0.144 nan 8.230 nan 0.000 0.432 248 A N -0.597 122.198 122.820 -0.042 0.000 1.940 248 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 248 A C 2.384 179.949 177.584 -0.032 0.000 1.176 248 A CA 1.796 53.816 52.037 -0.028 0.000 0.631 248 A CB -1.131 17.860 19.000 -0.015 0.000 0.814 248 A HN 0.574 nan 8.150 nan 0.000 0.446 249 A N -0.857 121.928 122.820 -0.058 0.000 2.066 249 A HA 0.353 4.673 4.320 -0.000 0.000 0.218 249 A C 2.246 179.832 177.584 0.003 0.000 1.157 249 A CA 1.590 53.602 52.037 -0.041 0.000 0.670 249 A CB -0.524 18.433 19.000 -0.072 0.000 0.804 249 A HN 0.927 nan 8.150 nan 0.000 0.453 250 A N 0.014 122.861 122.820 0.045 0.000 1.997 250 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 250 A C 1.266 178.895 177.584 0.076 0.000 1.178 250 A CA 0.557 52.664 52.037 0.116 0.000 0.698 250 A CB -0.479 18.697 19.000 0.293 0.000 0.842 250 A HN 0.718 nan 8.150 nan 0.000 0.458 251 I N -2.812 117.788 120.570 0.051 0.000 3.244 251 I HA 0.348 4.518 4.170 -0.000 0.000 0.314 251 I C 0.559 176.676 176.117 -0.000 0.000 1.043 251 I CA -0.381 60.933 61.300 0.023 0.000 1.099 251 I CB 0.537 38.533 38.000 -0.007 0.000 1.449 251 I HN 0.198 nan 8.210 nan 0.000 0.625 252 N N -0.352 118.341 118.700 -0.010 0.000 2.241 252 N HA 0.166 4.906 4.740 -0.000 0.000 0.238 252 N C -0.344 175.145 175.510 -0.035 0.000 1.244 252 N CA -0.256 52.784 53.050 -0.018 0.000 0.880 252 N CB 0.282 38.764 38.487 -0.009 0.000 1.179 252 N HN 0.857 nan 8.380 nan 0.000 0.513 253 T N -1.239 113.284 114.554 -0.051 0.000 2.573 253 T HA 0.491 4.841 4.350 -0.000 0.000 0.259 253 T C -0.244 174.405 174.700 -0.087 0.000 0.886 253 T CA -0.843 61.209 62.100 -0.080 0.000 1.110 253 T CB 1.105 69.921 68.868 -0.087 0.000 1.421 253 T HN -0.068 nan 8.240 nan 0.000 0.523 254 R N 0.286 120.726 120.500 -0.101 0.000 2.389 254 R HA 0.541 4.881 4.340 -0.000 0.000 0.295 254 R C -1.025 175.239 176.300 -0.060 0.000 1.075 254 R CA -0.569 55.487 56.100 -0.073 0.000 1.005 254 R CB 0.197 30.462 30.300 -0.059 0.000 0.987 254 R HN 0.288 nan 8.270 nan 0.000 0.452 255 L N 3.455 124.633 121.223 -0.074 0.000 2.309 255 L HA 0.359 4.699 4.340 -0.000 0.000 0.282 255 L C -0.728 176.069 176.870 -0.122 0.000 1.036 255 L CA -0.247 54.543 54.840 -0.082 0.000 0.806 255 L CB 1.286 43.329 42.059 -0.026 0.000 1.220 255 L HN 0.731 nan 8.230 nan 0.000 0.429 256 C N 2.666 121.843 119.300 -0.206 0.000 2.335 256 C HA 1.005 5.465 4.460 -0.000 0.000 0.363 256 C C 0.713 175.548 174.990 -0.258 0.000 1.198 256 C CA -0.176 58.646 59.018 -0.326 0.000 2.279 256 C CB 0.620 28.024 27.740 -0.560 0.000 2.334 256 C HN 1.008 nan 8.230 nan 0.000 0.559 257 G N -1.267 107.251 108.800 -0.470 0.000 2.600 257 G HA2 0.651 4.611 3.960 -0.000 0.000 0.293 257 G HA3 0.651 4.611 3.960 -0.000 0.000 0.293 257 G C -0.066 174.107 174.900 -1.211 0.000 1.408 257 G CA 0.092 44.613 45.100 -0.965 0.000 0.782 257 G HN 1.985 nan 8.290 nan 0.000 0.482 258 A N -1.073 120.572 122.820 -1.958 0.000 3.172 258 A HA -0.219 4.101 4.320 -0.000 0.000 0.263 258 A C 1.598 179.027 177.584 -0.259 0.000 1.215 258 A CA 2.304 53.638 52.037 -1.172 0.000 1.065 258 A CB -2.092 16.224 19.000 -1.140 0.000 1.148 258 A HN 1.495 nan 8.150 nan 0.000 0.904 259 E N -0.488 119.625 120.200 -0.146 0.000 2.147 259 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 259 E C 1.701 178.233 176.600 -0.113 0.000 1.005 259 E CA 1.840 58.192 56.400 -0.081 0.000 0.810 259 E CB -0.179 29.512 29.700 -0.015 0.000 0.736 259 E HN 0.845 nan 8.360 nan 0.000 0.460 260 M N 0.995 120.528 119.600 -0.110 0.000 2.495 260 M HA 0.055 4.535 4.480 -0.000 0.000 0.237 260 M C 0.804 176.979 176.300 -0.210 0.000 1.131 260 M CA -0.052 55.017 55.300 -0.385 0.000 1.032 260 M CB 0.497 32.612 32.600 -0.808 0.000 1.513 260 M HN 0.030 nan 8.290 nan 0.000 0.488 261 S N 0.820 116.540 115.700 0.034 0.000 2.600 261 S HA 0.378 4.848 4.470 -0.000 0.000 0.265 261 S C 0.266 174.939 174.600 0.122 0.000 1.325 261 S CA -0.442 57.870 58.200 0.186 0.000 1.002 261 S CB 0.931 64.283 63.200 0.254 0.000 0.921 261 S HN 0.350 nan 8.310 nan 0.000 0.554 262 T N -1.878 112.777 114.554 0.168 0.000 2.907 262 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 262 T C -0.130 174.678 174.700 0.180 0.000 1.043 262 T CA 0.065 62.267 62.100 0.171 0.000 1.003 262 T CB 0.742 69.735 68.868 0.208 0.000 1.084 262 T HN 2.371 nan 8.240 nan 0.000 0.483 263 T N -0.120 114.526 114.554 0.153 0.000 0.541 263 T HA -0.204 4.146 4.350 -0.000 0.000 0.774 263 T C 0.858 175.533 174.700 -0.042 0.000 0.992 263 T CA 0.567 62.721 62.100 0.089 0.000 4.077 263 T CB -0.903 68.119 68.868 0.255 0.000 2.303 263 T HN 1.412 nan 8.240 nan 0.000 0.398 264 R N 0.912 121.254 120.500 -0.264 0.000 2.189 264 R HA 0.060 4.400 4.340 -0.000 0.000 0.223 264 R C 1.796 177.942 176.300 -0.255 0.000 1.092 264 R CA 1.801 57.722 56.100 -0.300 0.000 0.989 264 R CB -0.530 29.515 30.300 -0.425 0.000 0.876 264 R HN 0.646 nan 8.270 nan 0.000 0.457 265 F N 2.070 122.056 119.950 0.060 0.000 2.146 265 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 265 F C 2.295 178.146 175.800 0.086 0.000 1.096 265 F CA 1.187 59.227 58.000 0.066 0.000 1.275 265 F CB -0.463 38.580 39.000 0.071 0.000 1.008 265 F HN 0.031 nan 8.300 nan 0.000 0.480 266 E N 0.420 120.783 120.200 0.271 0.000 2.072 266 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 266 E C 2.485 179.267 176.600 0.305 0.000 0.985 266 E CA 0.909 57.474 56.400 0.275 0.000 0.801 266 E CB -0.386 29.495 29.700 0.302 0.000 0.750 266 E HN 0.345 nan 8.360 nan 0.000 0.452 267 A N 1.413 124.329 122.820 0.160 0.000 1.892 267 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 267 A C 2.128 179.765 177.584 0.089 0.000 1.188 267 A CA 1.921 54.001 52.037 0.072 0.000 0.631 267 A CB -0.614 18.364 19.000 -0.036 0.000 0.822 267 A HN 0.237 nan 8.150 nan 0.000 0.447 268 Q N -0.826 119.015 119.800 0.069 0.000 2.079 268 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 268 Q C 2.136 178.167 176.000 0.053 0.000 0.974 268 Q CA 1.565 57.397 55.803 0.049 0.000 0.840 268 Q CB -0.168 28.615 28.738 0.075 0.000 0.898 268 Q HN 0.807 nan 8.270 nan 0.000 0.430 269 E N -0.521 119.735 120.200 0.093 0.000 2.085 269 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 269 E C 1.477 178.076 176.600 -0.002 0.000 0.994 269 E CA 1.319 57.739 56.400 0.035 0.000 0.801 269 E CB -0.195 29.514 29.700 0.016 0.000 0.743 269 E HN 0.469 nan 8.360 nan 0.000 0.453 270 W N 0.256 121.492 121.300 -0.107 0.000 2.355 270 W HA -0.190 4.470 4.660 -0.000 0.000 0.309 270 W C 2.253 178.666 176.519 -0.177 0.000 1.206 270 W CA 0.399 57.651 57.345 -0.155 0.000 1.284 270 W CB -0.455 28.900 29.460 -0.174 0.000 1.145 270 W HN 0.205 nan 8.180 nan 0.000 0.502 271 L N 0.525 121.770 121.223 0.038 0.000 2.017 271 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 271 L C 2.096 178.806 176.870 -0.267 0.000 1.073 271 L CA 1.930 56.647 54.840 -0.205 0.000 0.745 271 L CB -1.440 40.365 42.059 -0.423 0.000 0.894 271 L HN 0.069 nan 8.230 nan 0.000 0.432 272 E N -1.024 119.062 120.200 -0.191 0.000 2.047 272 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 272 E C 2.156 178.735 176.600 -0.035 0.000 0.987 272 E CA 1.191 57.562 56.400 -0.050 0.000 0.799 272 E CB -0.026 29.693 29.700 0.032 0.000 0.752 272 E HN 0.329 nan 8.360 nan 0.000 0.449 273 K N -0.189 120.173 120.400 -0.065 0.000 2.243 273 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 273 K C 2.023 178.566 176.600 -0.096 0.000 1.051 273 K CA 1.489 57.722 56.287 -0.090 0.000 0.970 273 K CB 0.308 32.723 32.500 -0.141 0.000 0.755 273 K HN 0.175 nan 8.250 nan 0.000 0.465 274 T N -4.800 109.710 114.554 -0.073 0.000 2.978 274 T HA 0.164 4.514 4.350 -0.000 0.000 0.248 274 T C 1.219 175.911 174.700 -0.013 0.000 1.018 274 T CA 0.562 62.636 62.100 -0.042 0.000 1.026 274 T CB 0.613 69.487 68.868 0.010 0.000 1.032 274 T HN 0.195 nan 8.240 nan 0.000 0.485 275 G N 3.073 111.865 108.800 -0.013 0.000 2.198 275 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 275 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 275 G C 0.183 175.082 174.900 -0.002 0.000 1.025 275 G CA 0.157 45.250 45.100 -0.011 0.000 0.769 275 G HN 1.213 nan 8.290 nan 0.000 0.507 276 I N -2.202 118.382 120.570 0.023 0.000 2.932 276 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 276 I C 1.129 177.222 176.117 -0.040 0.000 1.227 276 I CA 0.660 61.961 61.300 0.002 0.000 1.429 276 I CB 0.644 38.651 38.000 0.013 0.000 1.339 276 I HN -0.062 nan 8.210 nan 0.000 0.589 277 S N 3.352 119.016 115.700 -0.059 0.000 2.511 277 S HA 0.270 4.740 4.470 -0.000 0.000 0.214 277 S C 0.223 174.786 174.600 -0.062 0.000 0.997 277 S CA -0.224 57.945 58.200 -0.052 0.000 0.908 277 S CB 0.394 63.562 63.200 -0.053 0.000 0.803 277 S HN 0.519 nan 8.310 nan 0.000 0.504 278 V N 2.157 122.000 119.914 -0.119 0.000 2.525 278 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 278 V C -0.590 175.372 176.094 -0.219 0.000 1.034 278 V CA -0.722 61.487 62.300 -0.151 0.000 0.863 278 V CB 1.814 33.486 31.823 -0.251 0.000 0.999 278 V HN -0.034 nan 8.190 nan 0.000 0.423 279 V N 4.981 124.790 119.914 -0.176 0.000 2.472 279 V HA 0.369 4.489 4.120 -0.000 0.000 0.290 279 V C 0.435 176.404 176.094 -0.209 0.000 1.037 279 V CA -0.181 61.979 62.300 -0.232 0.000 0.908 279 V CB 1.669 33.384 31.823 -0.179 0.000 0.985 279 V HN 0.999 nan 8.190 nan 0.000 0.454 280 Q N 1.400 121.048 119.800 -0.254 0.000 2.135 280 Q HA 0.219 4.559 4.340 -0.000 0.000 0.222 280 Q C 0.341 176.247 176.000 -0.156 0.000 0.808 280 Q CA -0.249 55.453 55.803 -0.168 0.000 1.049 280 Q CB 0.982 29.641 28.738 -0.132 0.000 1.168 280 Q HN 0.769 nan 8.270 nan 0.000 0.483 281 S N 2.468 118.047 115.700 -0.201 0.000 2.817 281 S HA -0.119 4.351 4.470 -0.000 0.000 0.333 281 S C -0.018 174.448 174.600 -0.223 0.000 1.227 281 S CA 0.565 58.654 58.200 -0.185 0.000 1.027 281 S CB 0.205 63.293 63.200 -0.186 0.000 0.732 281 S HN 0.244 nan 8.310 nan 0.000 0.499 282 D N 0.964 121.272 120.400 -0.153 0.000 2.264 282 D HA 0.155 4.795 4.640 -0.000 0.000 0.250 282 D C 0.724 176.932 176.300 -0.153 0.000 1.113 282 D CA -0.476 53.458 54.000 -0.110 0.000 0.871 282 D CB 0.452 41.236 40.800 -0.025 0.000 1.167 282 D HN 0.527 nan 8.370 nan 0.000 0.447 283 Y N 2.610 122.850 120.300 -0.099 0.000 2.228 283 Y HA -0.289 4.261 4.550 -0.000 0.000 0.285 283 Y C 1.697 177.554 175.900 -0.072 0.000 1.178 283 Y CA 1.842 59.861 58.100 -0.134 0.000 1.202 283 Y CB -0.335 38.042 38.460 -0.138 0.000 0.974 283 Y HN 0.501 nan 8.280 nan 0.000 0.527 284 N N -1.311 117.446 118.700 0.096 0.000 2.275 284 N HA 0.201 4.941 4.740 -0.000 0.000 0.236 284 N C 0.698 176.185 175.510 -0.037 0.000 1.154 284 N CA -0.116 52.958 53.050 0.039 0.000 0.866 284 N CB 0.339 38.836 38.487 0.015 0.000 1.093 284 N HN 0.180 nan 8.380 nan 0.000 0.515 285 R N -0.815 119.672 120.500 -0.022 0.000 2.562 285 R HA 0.169 4.509 4.340 -0.000 0.000 0.191 285 R C 1.181 177.606 176.300 0.207 0.000 0.835 285 R CA 0.752 56.852 56.100 0.000 0.000 1.036 285 R CB -0.251 29.917 30.300 -0.220 0.000 1.437 285 R HN 0.392 nan 8.270 nan 0.000 0.654 286 C N -0.715 118.643 119.300 0.098 0.000 2.562 286 C HA 0.492 4.952 4.460 -0.000 0.000 0.266 286 C C 1.491 176.580 174.990 0.165 0.000 1.382 286 C CA 0.405 59.485 59.018 0.102 0.000 1.742 286 C CB -0.067 27.666 27.740 -0.012 0.000 1.812 286 C HN 0.686 nan 8.230 nan 0.000 0.559 287 G N -0.764 108.167 108.800 0.218 0.000 2.485 287 G HA2 0.433 4.393 3.960 -0.000 0.000 0.181 287 G HA3 0.433 4.393 3.960 -0.000 0.000 0.181 287 G C 0.765 175.871 174.900 0.344 0.000 0.999 287 G CA 0.439 45.767 45.100 0.381 0.000 0.721 287 G HN 2.217 nan 8.290 nan 0.000 0.486 288 G N -1.378 107.513 108.800 0.152 0.000 2.627 288 G HA2 0.082 4.041 3.960 -0.000 0.000 0.214 288 G HA3 0.082 4.041 3.960 -0.000 0.000 0.214 288 G C 0.902 175.785 174.900 -0.028 0.000 1.331 288 G CA 0.271 45.434 45.100 0.106 0.000 0.891 288 G HN 1.194 nan 8.290 nan 0.000 0.539 289 V N 0.622 120.495 119.914 -0.069 0.000 2.332 289 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 289 V C 3.174 179.167 176.094 -0.168 0.000 1.055 289 V CA 3.303 65.443 62.300 -0.267 0.000 1.038 289 V CB -1.169 30.277 31.823 -0.628 0.000 0.651 289 V HN 0.967 nan 8.190 nan 0.000 0.450 290 T N -0.479 114.081 114.554 0.011 0.000 2.720 290 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 290 T C 1.908 176.472 174.700 -0.227 0.000 1.037 290 T CA 1.899 64.002 62.100 0.005 0.000 1.144 290 T CB -0.166 68.777 68.868 0.126 0.000 0.864 290 T HN 0.537 nan 8.240 nan 0.000 0.444 291 E N 0.781 120.796 120.200 -0.310 0.000 2.112 291 E HA 0.075 4.425 4.350 -0.000 0.000 0.190 291 E C 2.046 178.517 176.600 -0.215 0.000 0.979 291 E CA 0.540 56.733 56.400 -0.345 0.000 0.814 291 E CB -0.452 29.095 29.700 -0.255 0.000 0.762 291 E HN 0.405 nan 8.360 nan 0.000 0.460 292 L N 0.226 121.319 121.223 -0.215 0.000 2.079 292 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 292 L C 2.364 179.212 176.870 -0.037 0.000 1.081 292 L CA 0.943 55.637 54.840 -0.243 0.000 0.752 292 L CB -0.413 41.275 42.059 -0.617 0.000 0.896 292 L HN 0.256 nan 8.230 nan 0.000 0.433 293 L N -0.805 120.432 121.223 0.024 0.000 2.046 293 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 293 L C 2.801 179.687 176.870 0.026 0.000 1.077 293 L CA 1.359 56.265 54.840 0.110 0.000 0.747 293 L CB -0.455 41.656 42.059 0.087 0.000 0.896 293 L HN 0.193 nan 8.230 nan 0.000 0.432 294 R N -0.038 120.430 120.500 -0.054 0.000 2.081 294 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 294 R C 2.274 178.535 176.300 -0.065 0.000 1.131 294 R CA 1.289 57.342 56.100 -0.079 0.000 0.960 294 R CB -0.347 29.856 30.300 -0.161 0.000 0.856 294 R HN 0.318 nan 8.270 nan 0.000 0.436 295 I N 0.588 121.111 120.570 -0.079 0.000 2.286 295 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 295 I C 2.651 178.765 176.117 -0.006 0.000 1.115 295 I CA 1.141 62.406 61.300 -0.060 0.000 1.392 295 I CB -0.203 37.739 38.000 -0.096 0.000 1.065 295 I HN 0.256 nan 8.210 nan 0.000 0.418 296 M N 0.811 120.431 119.600 0.033 0.000 2.080 296 M HA -0.273 4.207 4.480 -0.000 0.000 0.260 296 M C 1.679 177.991 176.300 0.022 0.000 1.068 296 M CA 2.069 57.397 55.300 0.046 0.000 1.109 296 M CB -0.224 32.429 32.600 0.088 0.000 1.342 296 M HN 0.154 nan 8.290 nan 0.000 0.405 297 D N 0.488 120.906 120.400 0.030 0.000 2.144 297 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 297 D C 1.937 178.277 176.300 0.066 0.000 0.984 297 D CA 1.464 55.489 54.000 0.042 0.000 0.834 297 D CB -0.381 40.438 40.800 0.032 0.000 0.955 297 D HN 0.487 nan 8.370 nan 0.000 0.465 298 I N 0.430 121.039 120.570 0.065 0.000 2.202 298 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 298 I C 2.445 178.692 176.117 0.216 0.000 1.091 298 I CA 0.577 61.958 61.300 0.135 0.000 1.368 298 I CB -0.291 37.764 38.000 0.091 0.000 1.058 298 I HN 0.058 nan 8.210 nan 0.000 0.410 299 C N 0.629 119.999 119.300 0.116 0.000 2.398 299 C HA -0.215 4.244 4.460 -0.000 0.000 0.276 299 C C 2.795 177.848 174.990 0.106 0.000 1.222 299 C CA 1.260 60.338 59.018 0.101 0.000 1.746 299 C CB -1.080 26.674 27.740 0.024 0.000 2.039 299 C HN 0.535 nan 8.230 nan 0.000 0.470 300 E N -0.152 120.087 120.200 0.065 0.000 2.097 300 E HA -0.327 4.023 4.350 -0.000 0.000 0.196 300 E C 1.886 178.527 176.600 0.067 0.000 1.000 300 E CA 1.880 58.305 56.400 0.042 0.000 0.804 300 E CB -0.257 29.466 29.700 0.037 0.000 0.740 300 E HN 0.851 nan 8.360 nan 0.000 0.454 301 H N -0.932 118.140 119.070 0.003 0.000 2.423 301 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 301 H C 1.228 176.440 175.328 -0.194 0.000 1.075 301 H CA 2.076 58.068 56.048 -0.093 0.000 1.342 301 H CB -0.082 29.602 29.762 -0.130 0.000 1.395 301 H HN 0.263 nan 8.280 nan 0.000 0.530 302 H N -0.585 118.417 119.070 -0.114 0.000 2.539 302 H HA 0.101 4.657 4.556 -0.000 0.000 0.267 302 H C 0.619 175.882 175.328 -0.107 0.000 0.982 302 H CA 0.541 56.499 56.048 -0.151 0.000 1.146 302 H CB -0.066 29.669 29.762 -0.045 0.000 1.382 302 H HN 0.366 nan 8.280 nan 0.000 0.577 303 N N 0.031 118.723 118.700 -0.014 0.000 2.727 303 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 303 N C -0.883 174.634 175.510 0.012 0.000 1.048 303 N CA 0.560 53.604 53.050 -0.010 0.000 0.714 303 N CB -0.997 37.470 38.487 -0.033 0.000 0.959 303 N HN 0.503 nan 8.380 nan 0.000 0.544 304 A N 0.136 122.978 122.820 0.036 0.000 2.306 304 A HA 0.624 4.944 4.320 -0.000 0.000 0.330 304 A C 0.180 177.765 177.584 0.002 0.000 1.146 304 A CA -0.520 51.526 52.037 0.015 0.000 0.827 304 A CB 0.806 19.815 19.000 0.014 0.000 1.178 304 A HN 0.404 nan 8.150 nan 0.000 0.490 305 Q N -0.226 119.576 119.800 0.004 0.000 2.227 305 Q HA 0.484 4.824 4.340 -0.000 0.000 0.245 305 Q C -1.292 174.713 176.000 0.009 0.000 0.926 305 Q CA -0.670 55.145 55.803 0.020 0.000 0.895 305 Q CB 1.807 30.595 28.738 0.082 0.000 1.230 305 Q HN 0.542 nan 8.270 nan 0.000 0.450 306 L N 2.626 123.864 121.223 0.025 0.000 2.298 306 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 306 L C -1.217 175.703 176.870 0.083 0.000 1.013 306 L CA 0.114 54.972 54.840 0.029 0.000 0.824 306 L CB 1.073 43.166 42.059 0.057 0.000 1.221 306 L HN 0.662 nan 8.230 nan 0.000 0.418 307 M N 7.434 127.067 119.600 0.056 0.000 1.986 307 M HA 0.366 4.846 4.480 -0.000 0.000 0.247 307 M C -2.451 173.863 176.300 0.023 0.000 0.851 307 M CA -1.464 53.911 55.300 0.124 0.000 0.785 307 M CB 1.349 34.126 32.600 0.294 0.000 1.554 307 M HN 0.341 nan 8.290 nan 0.000 0.361 308 P HA -0.032 nan 4.420 nan 0.000 0.268 308 P C -0.576 176.647 177.300 -0.129 0.000 1.204 308 P CA 0.233 63.133 63.100 -0.334 0.000 0.768 308 P CB 0.219 31.281 31.700 -1.063 0.000 0.842 309 H N 3.288 122.276 119.070 -0.136 0.000 3.034 309 H HA 0.073 4.629 4.556 -0.000 0.000 0.324 309 H C 0.053 175.437 175.328 0.092 0.000 1.015 309 H CA 0.828 56.872 56.048 -0.006 0.000 1.429 309 H CB -0.003 29.743 29.762 -0.027 0.000 1.429 309 H HN 0.187 nan 8.280 nan 0.000 0.585 310 N N 5.921 124.416 118.700 -0.341 0.000 2.675 310 N HA 0.079 4.819 4.740 -0.000 0.000 0.254 310 N C -2.048 173.337 175.510 -0.208 0.000 1.224 310 N CA -0.599 52.376 53.050 -0.126 0.000 0.777 310 N CB 0.202 38.679 38.487 -0.017 0.000 1.256 310 N HN 0.699 nan 8.380 nan 0.000 0.531 311 W N 6.021 127.074 121.300 -0.412 0.000 2.073 311 W HA 0.366 5.026 4.660 -0.000 0.000 0.295 311 W C -0.987 175.437 176.519 -0.158 0.000 1.005 311 W CA -0.328 56.831 57.345 -0.309 0.000 1.451 311 W CB 0.506 29.767 29.460 -0.332 0.000 1.515 311 W HN 0.270 nan 8.180 nan 0.000 0.341 312 K N 0.470 120.734 120.400 -0.226 0.000 3.248 312 K HA 0.479 4.799 4.320 -0.000 0.000 0.312 312 K C -0.016 176.463 176.600 -0.203 0.000 1.021 312 K CA 0.204 56.408 56.287 -0.139 0.000 1.263 312 K CB 0.731 33.189 32.500 -0.070 0.000 3.424 312 K HN -0.031 nan 8.250 nan 0.000 1.112 313 T N -1.067 113.394 114.554 -0.155 0.000 2.883 313 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 313 T C 0.886 175.489 174.700 -0.161 0.000 1.041 313 T CA -0.079 61.943 62.100 -0.130 0.000 1.007 313 T CB 1.471 70.305 68.868 -0.056 0.000 1.220 313 T HN 0.490 nan 8.240 nan 0.000 0.552 314 G N 0.153 108.877 108.800 -0.127 0.000 2.498 314 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.219 314 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.219 314 G C 1.368 176.215 174.900 -0.089 0.000 1.119 314 G CA 0.534 45.564 45.100 -0.118 0.000 0.766 314 G HN 0.672 nan 8.290 nan 0.000 0.552 315 I N 0.760 121.287 120.570 -0.071 0.000 2.142 315 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 315 I C 2.930 178.984 176.117 -0.104 0.000 1.078 315 I CA 1.507 62.774 61.300 -0.054 0.000 1.343 315 I CB -0.568 37.418 38.000 -0.024 0.000 1.046 315 I HN 0.054 nan 8.210 nan 0.000 0.405 316 T N 0.801 115.266 114.554 -0.148 0.000 2.833 316 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 316 T C 1.998 176.487 174.700 -0.353 0.000 1.054 316 T CA 1.291 63.243 62.100 -0.246 0.000 1.135 316 T CB -0.273 68.469 68.868 -0.210 0.000 0.869 316 T HN 0.470 nan 8.240 nan 0.000 0.466 317 A N 1.336 123.976 122.820 -0.300 0.000 1.969 317 A HA 0.216 4.536 4.320 -0.000 0.000 0.218 317 A C 2.623 180.144 177.584 -0.106 0.000 1.169 317 A CA 1.624 53.455 52.037 -0.342 0.000 0.635 317 A CB -0.947 17.812 19.000 -0.401 0.000 0.810 317 A HN 0.499 nan 8.150 nan 0.000 0.445 318 A N 0.030 122.819 122.820 -0.051 0.000 1.902 318 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 318 A C 2.509 180.136 177.584 0.071 0.000 1.181 318 A CA 2.031 54.108 52.037 0.067 0.000 0.623 318 A CB -1.036 17.990 19.000 0.044 0.000 0.818 318 A HN 1.044 nan 8.150 nan 0.000 0.443 319 A N -0.094 122.665 122.820 -0.101 0.000 1.908 319 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 319 A C 2.506 179.976 177.584 -0.190 0.000 1.181 319 A CA 2.223 54.165 52.037 -0.159 0.000 0.627 319 A CB -1.028 17.794 19.000 -0.296 0.000 0.818 319 A HN 1.078 nan 8.150 nan 0.000 0.445 320 A N -0.233 122.330 122.820 -0.428 0.000 1.902 320 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 320 A C 2.251 179.918 177.584 0.139 0.000 1.181 320 A CA 1.510 53.408 52.037 -0.232 0.000 0.623 320 A CB -0.488 18.355 19.000 -0.262 0.000 0.818 320 A HN 0.560 nan 8.150 nan 0.000 0.443 321 R N -1.217 119.383 120.500 0.166 0.000 2.083 321 R HA -0.137 4.202 4.340 -0.000 0.000 0.237 321 R C 2.206 178.539 176.300 0.055 0.000 1.137 321 R CA 1.629 57.813 56.100 0.140 0.000 0.951 321 R CB -0.638 29.753 30.300 0.151 0.000 0.851 321 R HN 0.693 nan 8.270 nan 0.000 0.434 322 H N -0.916 118.217 119.070 0.104 0.000 2.357 322 H HA -0.125 4.430 4.556 -0.000 0.000 0.301 322 H C 2.011 177.414 175.328 0.125 0.000 1.082 322 H CA 1.523 57.655 56.048 0.140 0.000 1.342 322 H CB -0.187 29.663 29.762 0.145 0.000 1.389 322 H HN 0.143 nan 8.280 nan 0.000 0.511 323 F N 1.428 121.457 119.950 0.130 0.000 2.146 323 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 323 F C 2.554 178.403 175.800 0.082 0.000 1.096 323 F CA 1.294 59.355 58.000 0.103 0.000 1.275 323 F CB -0.545 38.577 39.000 0.202 0.000 1.008 323 F HN 0.048 nan 8.300 nan 0.000 0.480 324 G N 0.355 109.217 108.800 0.104 0.000 2.440 324 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 324 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 324 G C 1.624 176.452 174.900 -0.121 0.000 1.154 324 G CA 1.087 46.188 45.100 0.003 0.000 0.767 324 G HN 0.453 nan 8.290 nan 0.000 0.552 325 I N 0.135 120.621 120.570 -0.140 0.000 3.176 325 I HA 0.064 4.233 4.170 -0.000 0.000 0.275 325 I C 2.072 178.080 176.117 -0.183 0.000 1.298 325 I CA 0.504 61.689 61.300 -0.192 0.000 1.445 325 I CB 0.421 38.234 38.000 -0.312 0.000 1.075 325 I HN 0.033 nan 8.210 nan 0.000 0.482 326 V N -1.086 118.704 119.914 -0.206 0.000 3.263 326 V HA 0.038 4.158 4.120 -0.000 0.000 0.248 326 V C 1.055 177.021 176.094 -0.213 0.000 1.145 326 V CA 0.308 62.502 62.300 -0.177 0.000 1.107 326 V CB 0.406 32.109 31.823 -0.199 0.000 0.797 326 V HN 0.459 nan 8.190 nan 0.000 0.467 327 C N 3.183 122.258 119.300 -0.375 0.000 2.518 327 C HA 0.166 4.626 4.460 -0.000 0.000 0.456 327 C C 2.211 177.075 174.990 -0.210 0.000 1.016 327 C CA -0.432 58.349 59.018 -0.396 0.000 1.210 327 C CB -2.022 25.387 27.740 -0.551 0.000 1.542 327 C HN 0.719 nan 8.230 nan 0.000 0.545 328 H N 2.942 121.928 119.070 -0.141 0.000 2.491 328 H HA -0.117 4.439 4.556 -0.000 0.000 0.290 328 H C 1.718 177.006 175.328 -0.066 0.000 1.050 328 H CA 1.885 57.876 56.048 -0.095 0.000 1.309 328 H CB -0.352 29.365 29.762 -0.076 0.000 1.392 328 H HN 0.805 nan 8.280 nan 0.000 0.554 329 I N -0.311 119.932 120.570 -0.546 0.000 2.830 329 I HA 0.064 4.234 4.170 -0.000 0.000 0.263 329 I C 0.097 176.136 176.117 -0.130 0.000 1.230 329 I CA 0.116 61.219 61.300 -0.329 0.000 1.480 329 I CB -0.023 37.779 38.000 -0.329 0.000 1.095 329 I HN -0.068 nan 8.210 nan 0.000 0.455 330 S N 1.754 117.391 115.700 -0.104 0.000 2.422 330 S HA 0.144 4.614 4.470 -0.000 0.000 0.308 330 S C 0.874 175.439 174.600 -0.057 0.000 1.097 330 S CA -0.533 57.651 58.200 -0.025 0.000 1.099 330 S CB 1.722 64.940 63.200 0.031 0.000 0.976 330 S HN 0.402 nan 8.310 nan 0.000 0.471 331 E N 2.639 122.780 120.200 -0.100 0.000 2.110 331 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 331 E C -0.682 175.650 176.600 -0.446 0.000 0.988 331 E CA 1.408 57.616 56.400 -0.319 0.000 0.804 331 E CB 0.134 29.571 29.700 -0.439 0.000 0.745 331 E HN 0.678 nan 8.360 nan 0.000 0.458 332 Y N -0.995 119.336 120.300 0.052 0.000 2.602 332 Y HA 0.439 4.989 4.550 -0.000 0.000 0.342 332 Y C -0.177 175.776 175.900 0.088 0.000 1.029 332 Y CA -1.259 56.867 58.100 0.044 0.000 1.080 332 Y CB 1.929 40.440 38.460 0.085 0.000 1.284 332 Y HN -0.116 nan 8.280 nan 0.000 0.485 333 V N -1.983 118.049 119.914 0.197 0.000 2.962 333 V HA 0.582 4.702 4.120 -0.000 0.000 0.313 333 V C -0.575 175.365 176.094 -0.258 0.000 1.099 333 V CA -1.324 61.035 62.300 0.099 0.000 0.971 333 V CB 1.813 33.732 31.823 0.160 0.000 1.028 333 V HN 0.839 nan 8.190 nan 0.000 0.430 334 E N 1.549 121.465 120.200 -0.473 0.000 2.384 334 E HA 0.252 4.602 4.350 -0.000 0.000 0.266 334 E C -1.837 174.555 176.600 -0.346 0.000 1.012 334 E CA -0.143 55.696 56.400 -0.936 0.000 0.901 334 E CB 0.617 29.998 29.700 -0.533 0.000 0.967 334 E HN 0.780 nan 8.360 nan 0.000 0.435 335 Y N 4.310 124.324 120.300 -0.477 0.000 2.396 335 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 335 Y C -1.427 174.488 175.900 0.025 0.000 1.034 335 Y CA -1.195 56.790 58.100 -0.192 0.000 1.057 335 Y CB 1.316 39.632 38.460 -0.240 0.000 1.220 335 Y HN 0.542 nan 8.280 nan 0.000 0.440 336 L N 6.933 128.036 121.223 -0.201 0.000 2.255 336 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 336 L C -1.230 175.692 176.870 0.086 0.000 1.046 336 L CA 0.041 54.834 54.840 -0.078 0.000 0.816 336 L CB 0.006 41.782 42.059 -0.472 0.000 1.197 336 L HN 0.694 nan 8.230 nan 0.000 0.427 337 H N 6.254 125.567 119.070 0.405 0.000 2.495 337 H HA 0.404 4.960 4.556 -0.000 0.000 0.348 337 H C -2.193 173.240 175.328 0.175 0.000 1.113 337 H CA -1.917 54.369 56.048 0.398 0.000 1.195 337 H CB 2.454 32.550 29.762 0.557 0.000 1.521 337 H HN 0.424 nan 8.280 nan 0.000 0.509 338 P HA -0.141 nan 4.420 nan 0.000 0.217 338 P C 0.734 178.002 177.300 -0.054 0.000 1.148 338 P CA 1.122 64.148 63.100 -0.123 0.000 0.828 338 P CB 0.380 31.925 31.700 -0.258 0.000 0.783 339 D N -2.012 118.368 120.400 -0.032 0.000 2.265 339 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 339 D C 0.904 176.908 176.300 -0.494 0.000 0.977 339 D CA 1.104 54.876 54.000 -0.379 0.000 0.871 339 D CB -0.425 39.907 40.800 -0.781 0.000 0.925 339 D HN 0.273 nan 8.370 nan 0.000 0.485 340 F N -2.188 117.890 119.950 0.212 0.000 2.706 340 F HA 0.263 4.790 4.527 -0.000 0.000 0.313 340 F C 0.299 176.338 175.800 0.397 0.000 1.096 340 F CA -0.685 57.468 58.000 0.255 0.000 1.219 340 F CB 0.442 39.608 39.000 0.276 0.000 1.051 340 F HN -0.090 nan 8.300 nan 0.000 0.568 341 W N 0.669 122.067 121.300 0.163 0.000 3.259 341 W HA 0.225 4.885 4.660 -0.000 0.000 0.331 341 W C -0.672 175.852 176.519 0.007 0.000 1.144 341 W CA -0.501 56.904 57.345 0.099 0.000 1.227 341 W CB 1.509 30.964 29.460 -0.008 0.000 1.371 341 W HN -0.229 nan 8.180 nan 0.000 0.491 342 N N 2.027 120.294 118.700 -0.723 0.000 2.280 342 N HA 0.116 4.856 4.740 -0.000 0.000 0.192 342 N C 0.951 176.059 175.510 -0.669 0.000 1.109 342 N CA -0.008 52.691 53.050 -0.584 0.000 0.855 342 N CB 0.467 38.695 38.487 -0.432 0.000 0.974 342 N HN 0.422 nan 8.380 nan 0.000 0.482 343 G N -0.145 108.001 108.800 -1.090 0.000 2.257 343 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.235 343 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.235 343 G C 0.985 175.786 174.900 -0.164 0.000 1.225 343 G CA 0.016 44.893 45.100 -0.371 0.000 0.878 343 G HN 0.108 nan 8.290 nan 0.000 0.505 344 T N 2.845 117.349 114.554 -0.084 0.000 2.624 344 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 344 T C 2.475 177.121 174.700 -0.091 0.000 1.041 344 T CA 1.496 63.553 62.100 -0.071 0.000 1.159 344 T CB -0.221 68.665 68.868 0.031 0.000 0.863 344 T HN 0.360 nan 8.240 nan 0.000 0.434 345 L N 0.507 121.735 121.223 0.008 0.000 2.056 345 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 345 L C 2.965 179.797 176.870 -0.064 0.000 1.078 345 L CA 1.336 56.186 54.840 0.016 0.000 0.749 345 L CB -1.280 40.824 42.059 0.075 0.000 0.901 345 L HN 0.311 nan 8.230 nan 0.000 0.433 346 T N -0.920 113.606 114.554 -0.047 0.000 2.759 346 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 346 T C 1.897 176.517 174.700 -0.134 0.000 1.042 346 T CA 1.204 63.258 62.100 -0.077 0.000 1.140 346 T CB -0.075 68.816 68.868 0.038 0.000 0.864 346 T HN 0.285 nan 8.240 nan 0.000 0.455 347 Q N 0.106 119.806 119.800 -0.166 0.000 2.354 347 Q HA 0.156 4.496 4.340 -0.000 0.000 0.203 347 Q C 1.991 177.831 176.000 -0.266 0.000 0.933 347 Q CA 0.848 56.531 55.803 -0.201 0.000 0.901 347 Q CB 0.243 28.860 28.738 -0.200 0.000 1.007 347 Q HN 0.630 nan 8.270 nan 0.000 0.495 348 Q N -1.125 118.451 119.800 -0.374 0.000 2.384 348 Q HA 0.112 4.451 4.340 -0.000 0.000 0.264 348 Q C 1.748 177.393 176.000 -0.591 0.000 0.825 348 Q CA -0.140 55.273 55.803 -0.650 0.000 0.984 348 Q CB 0.320 28.319 28.738 -1.231 0.000 1.183 348 Q HN 0.107 nan 8.270 nan 0.000 0.537 349 L N 1.781 122.817 121.223 -0.310 0.000 2.056 349 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 349 L C 1.134 177.997 176.870 -0.012 0.000 1.078 349 L CA 1.551 56.391 54.840 -0.000 0.000 0.749 349 L CB -0.118 41.996 42.059 0.092 0.000 0.901 349 L HN 0.194 nan 8.230 nan 0.000 0.433 350 T N -2.693 111.819 114.554 -0.071 0.000 2.949 350 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 350 T C -0.370 174.285 174.700 -0.075 0.000 1.034 350 T CA -0.838 61.230 62.100 -0.054 0.000 1.018 350 T CB 1.551 70.392 68.868 -0.045 0.000 1.135 350 T HN 0.027 nan 8.240 nan 0.000 0.532 351 L N 1.628 122.820 121.223 -0.052 0.000 2.334 351 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 351 L C 0.916 177.763 176.870 -0.039 0.000 1.013 351 L CA -1.027 53.782 54.840 -0.053 0.000 0.816 351 L CB 1.357 43.392 42.059 -0.040 0.000 1.278 351 L HN 1.091 nan 8.230 nan 0.000 0.431 352 N N 1.717 120.393 118.700 -0.041 0.000 2.714 352 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 352 N C -0.402 175.101 175.510 -0.011 0.000 1.024 352 N CA -0.050 52.986 53.050 -0.024 0.000 0.726 352 N CB -0.059 38.421 38.487 -0.012 0.000 0.908 352 N HN 0.661 nan 8.380 nan 0.000 0.542 353 E N 0.809 120.990 120.200 -0.031 0.000 2.452 353 E HA 0.136 4.486 4.350 -0.000 0.000 0.261 353 E C -1.931 174.696 176.600 0.045 0.000 0.987 353 E CA -0.869 55.522 56.400 -0.014 0.000 0.926 353 E CB 0.332 29.966 29.700 -0.109 0.000 0.934 353 E HN 0.398 nan 8.360 nan 0.000 0.452 354 P HA 0.032 nan 4.420 nan 0.000 0.268 354 P C -0.244 177.168 177.300 0.186 0.000 1.205 354 P CA -0.148 63.015 63.100 0.105 0.000 0.771 354 P CB 0.443 32.196 31.700 0.088 0.000 0.858 355 K N 2.818 123.280 120.400 0.102 0.000 2.202 355 K HA 0.247 4.567 4.320 -0.000 0.000 0.264 355 K C -0.420 176.153 176.600 -0.046 0.000 1.010 355 K CA -0.132 56.193 56.287 0.063 0.000 0.940 355 K CB -0.133 32.370 32.500 0.004 0.000 0.983 355 K HN 0.320 nan 8.250 nan 0.000 0.475 356 I N 5.195 125.633 120.570 -0.221 0.000 2.436 356 I HA 0.159 4.328 4.170 -0.000 0.000 0.289 356 I C -0.170 175.873 176.117 -0.124 0.000 1.083 356 I CA 0.136 61.301 61.300 -0.226 0.000 1.372 356 I CB 0.099 37.835 38.000 -0.440 0.000 1.408 356 I HN 0.369 nan 8.210 nan 0.000 0.516 357 I N 6.088 126.620 120.570 -0.064 0.000 2.382 357 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 357 I C -0.079 176.025 176.117 -0.021 0.000 1.007 357 I CA -0.429 60.845 61.300 -0.042 0.000 1.142 357 I CB 1.240 39.221 38.000 -0.031 0.000 1.289 357 I HN 0.581 nan 8.210 nan 0.000 0.453 358 D N 5.391 125.781 120.400 -0.017 0.000 2.708 358 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 358 D C 1.193 177.510 176.300 0.027 0.000 1.146 358 D CA 1.672 55.673 54.000 0.002 0.000 0.662 358 D CB -0.638 40.163 40.800 0.002 0.000 1.059 358 D HN 1.114 nan 8.370 nan 0.000 0.428 359 G N -1.939 106.886 108.800 0.042 0.000 2.155 359 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.257 359 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.257 359 G C 0.387 175.371 174.900 0.140 0.000 0.983 359 G CA 0.739 45.921 45.100 0.136 0.000 0.676 359 G HN 1.366 nan 8.290 nan 0.000 0.528 360 A N -0.470 122.384 122.820 0.058 0.000 2.355 360 A HA 0.891 5.210 4.320 -0.000 0.000 0.324 360 A C -0.129 177.445 177.584 -0.017 0.000 1.117 360 A CA -0.329 51.717 52.037 0.015 0.000 0.785 360 A CB 1.282 20.276 19.000 -0.009 0.000 1.254 360 A HN 1.738 nan 8.150 nan 0.000 0.453 361 I N -0.943 119.590 120.570 -0.062 0.000 2.433 361 I HA 0.583 4.753 4.170 -0.000 0.000 0.292 361 I C -0.296 175.779 176.117 -0.071 0.000 1.001 361 I CA -0.533 60.719 61.300 -0.079 0.000 1.119 361 I CB 1.661 39.566 38.000 -0.158 0.000 1.289 361 I HN 0.462 nan 8.210 nan 0.000 0.438 362 E N 5.161 125.335 120.200 -0.043 0.000 2.414 362 E HA 0.154 4.503 4.350 -0.000 0.000 0.263 362 E C -0.710 175.861 176.600 -0.049 0.000 1.000 362 E CA -0.049 56.325 56.400 -0.044 0.000 0.914 362 E CB 1.658 31.347 29.700 -0.019 0.000 0.948 362 E HN 0.524 nan 8.360 nan 0.000 0.444 363 V N 3.407 123.266 119.914 -0.092 0.000 2.333 363 V HA 0.109 4.229 4.120 -0.000 0.000 0.274 363 V C 0.664 176.731 176.094 -0.046 0.000 1.028 363 V CA -0.656 61.568 62.300 -0.127 0.000 0.851 363 V CB 1.035 32.684 31.823 -0.290 0.000 1.000 363 V HN 0.668 nan 8.190 nan 0.000 0.456 364 S N 2.571 118.298 115.700 0.045 0.000 2.603 364 S HA 0.190 4.660 4.470 -0.000 0.000 0.268 364 S C 0.629 175.351 174.600 0.202 0.000 1.317 364 S CA -0.243 58.021 58.200 0.108 0.000 1.012 364 S CB 1.096 64.359 63.200 0.105 0.000 0.926 364 S HN 0.860 nan 8.310 nan 0.000 0.539 365 D N 0.186 120.689 120.400 0.172 0.000 2.336 365 D HA 0.066 4.706 4.640 -0.000 0.000 0.228 365 D C -0.169 176.196 176.300 0.108 0.000 1.120 365 D CA -0.320 53.784 54.000 0.173 0.000 0.839 365 D CB -0.221 40.662 40.800 0.139 0.000 0.932 365 D HN 0.468 nan 8.370 nan 0.000 0.509 366 K N 1.346 121.815 120.400 0.116 0.000 2.414 366 K HA 0.156 4.476 4.320 -0.000 0.000 0.272 366 K C -2.368 174.268 176.600 0.060 0.000 0.993 366 K CA -1.211 55.122 56.287 0.077 0.000 0.964 366 K CB 0.251 32.796 32.500 0.075 0.000 0.925 366 K HN 0.047 nan 8.250 nan 0.000 0.487 367 P HA -0.061 nan 4.420 nan 0.000 0.266 367 P C 0.441 177.727 177.300 -0.024 0.000 1.195 367 P CA 0.729 63.825 63.100 -0.006 0.000 0.768 367 P CB 0.745 32.435 31.700 -0.017 0.000 0.838 368 G N 2.025 110.799 108.800 -0.043 0.000 2.550 368 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.277 368 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.277 368 G C 0.712 175.475 174.900 -0.229 0.000 1.190 368 G CA 0.095 45.148 45.100 -0.079 0.000 0.971 368 G HN 0.477 nan 8.290 nan 0.000 0.559 369 L N 2.125 123.219 121.223 -0.216 0.000 2.492 369 L HA 0.339 4.679 4.340 -0.000 0.000 0.223 369 L C 2.295 179.104 176.870 -0.103 0.000 1.132 369 L CA 1.048 55.682 54.840 -0.342 0.000 0.850 369 L CB -0.515 41.451 42.059 -0.154 0.000 0.966 369 L HN 2.065 nan 8.230 nan 0.000 0.454 370 G N 1.393 110.185 108.800 -0.013 0.000 2.246 370 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.273 370 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.273 370 G C 0.085 175.018 174.900 0.054 0.000 1.055 370 G CA -0.144 44.996 45.100 0.066 0.000 0.851 370 G HN 0.299 nan 8.290 nan 0.000 0.500 371 I N 0.168 120.754 120.570 0.027 0.000 2.441 371 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 371 I C 0.733 176.864 176.117 0.024 0.000 1.049 371 I CA -0.078 61.239 61.300 0.029 0.000 1.381 371 I CB 1.345 39.365 38.000 0.034 0.000 1.409 371 I HN 0.249 nan 8.210 nan 0.000 0.523 372 E N 6.751 126.961 120.200 0.016 0.000 2.121 372 E HA 0.273 4.622 4.350 -0.000 0.000 0.255 372 E C -1.139 175.455 176.600 -0.010 0.000 0.906 372 E CA -0.919 55.483 56.400 0.004 0.000 0.745 372 E CB 0.955 30.654 29.700 -0.001 0.000 1.155 372 E HN 0.379 nan 8.360 nan 0.000 0.424 373 L N 4.354 125.568 121.223 -0.015 0.000 2.380 373 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 373 L C 0.138 176.969 176.870 -0.065 0.000 1.138 373 L CA 0.056 54.871 54.840 -0.041 0.000 0.832 373 L CB 0.807 42.814 42.059 -0.087 0.000 1.124 373 L HN 0.469 nan 8.230 nan 0.000 0.454 374 N N 4.905 123.587 118.700 -0.029 0.000 2.549 374 N HA -0.003 4.737 4.740 -0.000 0.000 0.267 374 N C 1.028 176.528 175.510 -0.016 0.000 1.182 374 N CA -0.084 52.964 53.050 -0.005 0.000 1.019 374 N CB 0.116 38.620 38.487 0.029 0.000 1.380 374 N HN 0.504 nan 8.380 nan 0.000 0.505 375 I N 1.982 122.479 120.570 -0.122 0.000 2.127 375 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 375 I C 1.921 177.979 176.117 -0.098 0.000 1.075 375 I CA 1.199 62.351 61.300 -0.246 0.000 1.334 375 I CB -0.747 37.103 38.000 -0.251 0.000 1.040 375 I HN 0.574 nan 8.210 nan 0.000 0.405 376 E N 0.276 120.463 120.200 -0.021 0.000 2.049 376 E HA -0.291 4.058 4.350 -0.000 0.000 0.198 376 E C 2.212 178.845 176.600 0.054 0.000 1.007 376 E CA 1.756 58.170 56.400 0.022 0.000 0.809 376 E CB -0.489 29.234 29.700 0.039 0.000 0.749 376 E HN 0.432 nan 8.360 nan 0.000 0.450 377 F N 1.649 121.572 119.950 -0.044 0.000 2.126 377 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 377 F C 2.207 177.997 175.800 -0.017 0.000 1.096 377 F CA 1.154 59.137 58.000 -0.029 0.000 1.255 377 F CB -0.270 38.709 39.000 -0.036 0.000 0.997 377 F HN -0.216 nan 8.300 nan 0.000 0.479 378 V N 0.658 120.521 119.914 -0.085 0.000 2.343 378 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 378 V C 2.230 178.264 176.094 -0.100 0.000 1.051 378 V CA 2.276 64.493 62.300 -0.138 0.000 1.036 378 V CB -0.821 31.003 31.823 0.002 0.000 0.654 378 V HN 0.369 nan 8.190 nan 0.000 0.451 379 E N -0.187 119.992 120.200 -0.035 0.000 2.106 379 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 379 E C 2.330 178.894 176.600 -0.060 0.000 0.984 379 E CA 1.175 57.580 56.400 0.008 0.000 0.806 379 E CB -0.165 29.561 29.700 0.044 0.000 0.750 379 E HN 0.670 nan 8.360 nan 0.000 0.458 380 Q N 0.226 119.957 119.800 -0.115 0.000 2.084 380 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 380 Q C 2.394 178.288 176.000 -0.177 0.000 0.978 380 Q CA 1.886 57.612 55.803 -0.127 0.000 0.844 380 Q CB 0.023 28.688 28.738 -0.121 0.000 0.898 380 Q HN 0.319 nan 8.270 nan 0.000 0.426 381 V N -2.875 116.851 119.914 -0.313 0.000 3.650 381 V HA 0.082 4.202 4.120 -0.000 0.000 0.271 381 V C 1.608 177.607 176.094 -0.157 0.000 1.281 381 V CA 1.156 63.289 62.300 -0.278 0.000 1.120 381 V CB 0.073 31.622 31.823 -0.457 0.000 0.856 381 V HN 0.375 nan 8.190 nan 0.000 0.443 382 T N -4.264 110.221 114.554 -0.116 0.000 2.999 382 T HA 0.499 4.849 4.350 -0.000 0.000 0.247 382 T C 1.765 176.447 174.700 -0.031 0.000 1.012 382 T CA 1.160 63.229 62.100 -0.052 0.000 1.048 382 T CB 0.683 69.539 68.868 -0.020 0.000 1.020 382 T HN 1.428 nan 8.240 nan 0.000 0.478 383 G N 0.432 109.214 108.800 -0.030 0.000 2.213 383 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.226 383 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.226 383 G C 0.040 174.934 174.900 -0.010 0.000 0.992 383 G CA 0.485 45.573 45.100 -0.020 0.000 0.632 383 G HN 1.287 nan 8.290 nan 0.000 0.511 384 H N 1.021 120.087 119.070 -0.007 0.000 2.469 384 H HA 0.811 5.366 4.556 -0.000 0.000 0.342 384 H C 0.349 175.687 175.328 0.017 0.000 1.115 384 H CA -0.071 55.967 56.048 -0.017 0.000 1.204 384 H CB 1.049 30.777 29.762 -0.056 0.000 1.492 384 H HN 0.592 nan 8.280 nan 0.000 0.499 385 K N 2.474 122.884 120.400 0.017 0.000 2.118 385 K HA 0.369 4.689 4.320 -0.000 0.000 0.267 385 K C -1.103 175.537 176.600 0.067 0.000 0.991 385 K CA -0.390 55.950 56.287 0.088 0.000 0.916 385 K CB 1.281 33.818 32.500 0.061 0.000 1.041 385 K HN 0.332 nan 8.250 nan 0.000 0.455 386 F N 0.000 119.921 119.950 -0.049 0.000 2.286 386 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 386 F CA 0.000 57.960 58.000 -0.066 0.000 1.383 386 F CB 0.000 38.964 39.000 -0.059 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574