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 2xib_1_C DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRA 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.603 176.600 0.005 0.000 1.382 35 E CA 0.000 56.405 56.400 0.008 0.000 0.976 35 E CB 0.000 29.706 29.700 0.011 0.000 0.812 36 I N 1.878 122.452 120.570 0.007 0.000 2.416 36 I HA 0.262 4.432 4.170 -0.001 0.000 0.288 36 I C -2.036 174.080 176.117 -0.002 0.000 1.051 36 I CA -2.036 59.267 61.300 0.005 0.000 1.375 36 I CB 0.475 38.481 38.000 0.010 0.000 1.407 36 I HN 0.340 nan 8.210 nan 0.000 0.516 37 P HA 0.228 nan 4.420 nan 0.000 0.267 37 P C -1.001 176.282 177.300 -0.027 0.000 1.205 37 P CA 0.196 63.283 63.100 -0.021 0.000 0.765 37 P CB 0.414 32.100 31.700 -0.023 0.000 0.828 38 L N 3.112 124.307 121.223 -0.047 0.000 2.464 38 L HA 0.358 4.697 4.340 -0.001 0.000 0.266 38 L C 1.171 177.954 176.870 -0.144 0.000 0.965 38 L CA -0.589 54.213 54.840 -0.063 0.000 0.833 38 L CB 2.712 44.757 42.059 -0.023 0.000 1.296 38 L HN 0.308 nan 8.230 nan 0.000 0.405 39 K N 1.554 121.780 120.400 -0.291 0.000 2.323 39 K HA 0.085 4.404 4.320 -0.001 0.000 0.197 39 K C 0.086 176.310 176.600 -0.628 0.000 1.043 39 K CA 0.849 56.809 56.287 -0.544 0.000 0.997 39 K CB 0.442 32.445 32.500 -0.829 0.000 0.807 39 K HN 0.542 nan 8.250 nan 0.000 0.497 40 Y N -0.761 119.548 120.300 0.014 0.000 2.719 40 Y HA 0.321 4.870 4.550 -0.001 0.000 0.251 40 Y C 0.799 176.680 175.900 -0.031 0.000 1.159 40 Y CA -0.726 57.373 58.100 -0.002 0.000 1.166 40 Y CB 0.558 39.034 38.460 0.027 0.000 1.219 40 Y HN -0.050 nan 8.280 nan 0.000 0.551 41 G N 0.579 109.412 108.800 0.054 0.000 2.504 41 G HA2 0.494 4.453 3.960 -0.001 0.000 0.257 41 G HA3 0.494 4.453 3.960 -0.001 0.000 0.257 41 G C -0.009 174.883 174.900 -0.014 0.000 1.451 41 G CA -0.253 44.858 45.100 0.018 0.000 1.059 41 G HN 0.346 nan 8.290 nan 0.000 0.550 42 A N -1.406 121.398 122.820 -0.027 0.000 2.483 42 A HA 0.476 4.795 4.320 -0.001 0.000 0.238 42 A C 1.326 178.885 177.584 -0.042 0.000 1.070 42 A CA 0.848 52.855 52.037 -0.050 0.000 0.770 42 A CB 0.092 19.065 19.000 -0.045 0.000 1.008 42 A HN 0.732 nan 8.150 nan 0.000 0.497 43 T N 1.589 116.108 114.554 -0.057 0.000 3.401 43 T HA 0.070 4.419 4.350 -0.001 0.000 0.225 43 T C 0.811 175.490 174.700 -0.035 0.000 0.961 43 T CA 0.562 62.631 62.100 -0.052 0.000 1.429 43 T CB -0.833 67.989 68.868 -0.076 0.000 1.213 43 T HN 0.869 nan 8.240 nan 0.000 0.440 44 N N 2.327 121.007 118.700 -0.035 0.000 2.354 44 N HA 0.138 4.878 4.740 -0.001 0.000 0.246 44 N C 0.843 176.355 175.510 0.003 0.000 1.285 44 N CA -0.417 52.626 53.050 -0.011 0.000 0.925 44 N CB 0.515 38.999 38.487 -0.005 0.000 1.174 44 N HN 0.518 nan 8.380 nan 0.000 0.478 45 E N -1.095 119.120 120.200 0.024 0.000 2.162 45 E HA 0.149 4.499 4.350 -0.001 0.000 0.193 45 E C 0.499 177.143 176.600 0.074 0.000 0.953 45 E CA 0.473 56.899 56.400 0.043 0.000 0.849 45 E CB -0.320 29.405 29.700 0.042 0.000 0.810 45 E HN 0.616 nan 8.360 nan 0.000 0.470 46 G N 0.572 109.420 108.800 0.080 0.000 3.243 46 G HA2 0.428 4.388 3.960 -0.001 0.000 0.248 46 G HA3 0.428 4.388 3.960 -0.001 0.000 0.248 46 G C -1.065 173.906 174.900 0.118 0.000 1.267 46 G CA -0.921 44.250 45.100 0.118 0.000 0.906 46 G HN -0.051 nan 8.290 nan 0.000 0.592 47 K N 1.000 121.482 120.400 0.137 0.000 2.368 47 K HA 0.204 4.523 4.320 -0.001 0.000 0.282 47 K C 0.242 176.894 176.600 0.087 0.000 1.035 47 K CA 0.036 56.403 56.287 0.132 0.000 0.973 47 K CB 0.928 33.517 32.500 0.150 0.000 0.957 47 K HN 0.239 nan 8.250 nan 0.000 0.474 48 R N 2.239 122.779 120.500 0.067 0.000 2.538 48 R HA -0.070 4.270 4.340 -0.001 0.000 0.282 48 R C 0.556 176.884 176.300 0.048 0.000 1.009 48 R CA 0.444 56.568 56.100 0.040 0.000 1.063 48 R CB 0.436 30.744 30.300 0.013 0.000 0.945 48 R HN 0.533 nan 8.270 nan 0.000 0.414 49 Q N 1.782 121.607 119.800 0.042 0.000 2.112 49 Q HA 0.023 4.362 4.340 -0.001 0.000 0.222 49 Q C -0.436 175.585 176.000 0.035 0.000 0.798 49 Q CA 0.017 55.847 55.803 0.046 0.000 1.060 49 Q CB 0.622 29.391 28.738 0.051 0.000 1.184 49 Q HN 0.733 nan 8.270 nan 0.000 0.475 50 D N 0.637 121.053 120.400 0.026 0.000 2.362 50 D HA -0.003 4.637 4.640 -0.001 0.000 0.238 50 D C -1.681 174.634 176.300 0.025 0.000 1.212 50 D CA -1.083 52.929 54.000 0.020 0.000 0.902 50 D CB 1.369 42.176 40.800 0.011 0.000 1.180 50 D HN -0.144 nan 8.370 nan 0.000 0.445 51 P HA -0.086 nan 4.420 nan 0.000 0.219 51 P C 1.276 178.594 177.300 0.029 0.000 1.150 51 P CA 1.480 64.596 63.100 0.026 0.000 0.814 51 P CB -0.085 31.628 31.700 0.021 0.000 0.787 52 A N -0.586 122.249 122.820 0.024 0.000 1.902 52 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 52 A C 2.277 179.889 177.584 0.047 0.000 1.181 52 A CA 2.036 54.090 52.037 0.028 0.000 0.623 52 A CB -1.320 17.688 19.000 0.013 0.000 0.818 52 A HN 0.098 nan 8.150 nan 0.000 0.443 53 M N -0.863 118.754 119.600 0.029 0.000 2.132 53 M HA -0.106 4.373 4.480 -0.001 0.000 0.263 53 M C 2.154 178.508 176.300 0.091 0.000 1.065 53 M CA 1.470 56.786 55.300 0.028 0.000 1.122 53 M CB -0.464 32.133 32.600 -0.006 0.000 1.365 53 M HN 0.408 nan 8.290 nan 0.000 0.411 54 Q N 0.010 119.853 119.800 0.071 0.000 2.077 54 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 54 Q C 2.179 178.226 176.000 0.078 0.000 0.989 54 Q CA 2.021 57.869 55.803 0.075 0.000 0.853 54 Q CB -0.418 28.354 28.738 0.056 0.000 0.907 54 Q HN 0.412 nan 8.270 nan 0.000 0.418 55 K N 0.324 120.763 120.400 0.066 0.000 2.057 55 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 55 K C 1.821 178.438 176.600 0.027 0.000 1.049 55 K CA 1.164 57.475 56.287 0.040 0.000 0.931 55 K CB -0.754 31.764 32.500 0.030 0.000 0.714 55 K HN 0.162 nan 8.250 nan 0.000 0.440 56 F N 0.898 120.783 119.950 -0.108 0.000 2.161 56 F HA -0.197 4.329 4.527 -0.001 0.000 0.300 56 F C 2.324 178.001 175.800 -0.205 0.000 1.089 56 F CA 1.767 59.644 58.000 -0.205 0.000 1.282 56 F CB -0.065 38.813 39.000 -0.204 0.000 1.010 56 F HN 0.018 nan 8.300 nan 0.000 0.485 57 R N 0.272 120.883 120.500 0.185 0.000 2.055 57 R HA -0.119 4.221 4.340 -0.001 0.000 0.226 57 R C 1.904 178.219 176.300 0.024 0.000 1.135 57 R CA 1.744 57.918 56.100 0.125 0.000 0.959 57 R CB -0.459 29.932 30.300 0.152 0.000 0.854 57 R HN 0.228 nan 8.270 nan 0.000 0.431 58 D N 0.624 121.049 120.400 0.041 0.000 2.178 58 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 58 D C 1.465 177.803 176.300 0.064 0.000 0.980 58 D CA 0.756 54.789 54.000 0.056 0.000 0.842 58 D CB -0.432 40.401 40.800 0.055 0.000 0.948 58 D HN 0.209 nan 8.370 nan 0.000 0.472 59 N N 0.806 119.503 118.700 -0.006 0.000 2.069 59 N HA -0.214 4.525 4.740 -0.001 0.000 0.196 59 N C 1.188 176.796 175.510 0.163 0.000 1.024 59 N CA 1.039 54.106 53.050 0.028 0.000 0.869 59 N CB 0.010 38.411 38.487 -0.143 0.000 1.035 59 N HN 0.052 nan 8.380 nan 0.000 0.434 60 R N -1.551 118.989 120.500 0.066 0.000 1.408 60 R HA -0.232 4.107 4.340 -0.001 0.000 0.053 60 R C 0.324 176.679 176.300 0.093 0.000 0.951 60 R CA 1.390 57.525 56.100 0.058 0.000 1.922 60 R CB -1.835 28.490 30.300 0.042 0.000 0.338 60 R HN 0.407 nan 8.270 nan 0.000 0.706 61 L N 1.373 122.670 121.223 0.123 0.000 2.265 61 L HA 0.664 5.003 4.340 -0.001 0.000 0.289 61 L C 0.437 177.178 176.870 -0.216 0.000 1.033 61 L CA 0.452 55.285 54.840 -0.011 0.000 0.814 61 L CB 1.407 43.481 42.059 0.026 0.000 1.203 61 L HN 0.385 nan 8.230 nan 0.000 0.423 62 G N 3.294 111.734 108.800 -0.600 0.000 2.644 62 G HA2 0.824 4.783 3.960 -0.001 0.000 0.307 62 G HA3 0.824 4.783 3.960 -0.001 0.000 0.307 62 G C -1.649 172.927 174.900 -0.540 0.000 1.250 62 G CA -0.388 44.008 45.100 -1.173 0.000 0.996 62 G HN 0.934 nan 8.290 nan 0.000 0.489 63 A N -0.451 122.087 122.820 -0.469 0.000 2.350 63 A HA 0.778 5.098 4.320 -0.001 0.000 0.324 63 A C -1.411 176.141 177.584 -0.054 0.000 1.118 63 A CA -0.649 51.340 52.037 -0.080 0.000 0.783 63 A CB 1.105 20.083 19.000 -0.036 0.000 1.236 63 A HN 0.567 nan 8.150 nan 0.000 0.457 64 F N 1.864 121.912 119.950 0.163 0.000 2.422 64 F HA 0.536 5.062 4.527 -0.001 0.000 0.333 64 F C -0.095 175.923 175.800 0.364 0.000 1.095 64 F CA -0.700 57.433 58.000 0.221 0.000 1.038 64 F CB 1.265 40.471 39.000 0.344 0.000 1.156 64 F HN 0.288 nan 8.300 nan 0.000 0.483 65 I N 4.553 125.511 120.570 0.647 0.000 2.382 65 I HA 0.160 4.330 4.170 -0.001 0.000 0.286 65 I C -0.924 175.476 176.117 0.472 0.000 1.002 65 I CA -0.598 61.036 61.300 0.557 0.000 1.135 65 I CB 1.222 39.527 38.000 0.507 0.000 1.288 65 I HN 0.530 nan 8.210 nan 0.000 0.448 66 H N 5.711 125.025 119.070 0.406 0.000 2.685 66 H HA 0.291 4.846 4.556 -0.001 0.000 0.286 66 H C -1.140 174.575 175.328 0.644 0.000 1.102 66 H CA -0.003 56.264 56.048 0.364 0.000 1.254 66 H CB 0.687 30.566 29.762 0.194 0.000 1.397 66 H HN 0.463 nan 8.280 nan 0.000 0.473 67 W N 3.431 124.991 121.300 0.433 0.000 2.715 67 W HA 0.599 5.258 4.660 -0.001 0.000 0.331 67 W C -0.447 176.127 176.519 0.092 0.000 1.031 67 W CA -0.743 56.806 57.345 0.339 0.000 1.237 67 W CB 1.658 31.354 29.460 0.393 0.000 1.378 67 W HN 0.679 nan 8.180 nan 0.000 0.454 68 G N 2.848 111.361 108.800 -0.479 0.000 2.554 68 G HA2 0.241 4.200 3.960 -0.001 0.000 0.306 68 G HA3 0.241 4.200 3.960 -0.001 0.000 0.306 68 G C -0.195 174.151 174.900 -0.922 0.000 1.320 68 G CA -0.782 43.804 45.100 -0.857 0.000 0.800 68 G HN 0.397 nan 8.290 nan 0.000 0.481 69 L N -0.045 120.689 121.223 -0.815 0.000 2.131 69 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 69 L C 2.774 179.470 176.870 -0.290 0.000 1.092 69 L CA 1.587 56.048 54.840 -0.631 0.000 0.759 69 L CB -0.700 40.869 42.059 -0.817 0.000 0.903 69 L HN 0.727 nan 8.230 nan 0.000 0.435 70 Y N -0.531 119.928 120.300 0.266 0.000 2.283 70 Y HA -0.221 4.329 4.550 -0.001 0.000 0.285 70 Y C 2.451 178.565 175.900 0.356 0.000 1.176 70 Y CA 0.653 59.037 58.100 0.473 0.000 1.229 70 Y CB -1.408 37.337 38.460 0.475 0.000 0.975 70 Y HN 0.066 nan 8.280 nan 0.000 0.537 71 A N 0.917 123.890 122.820 0.255 0.000 2.070 71 A HA -0.052 4.268 4.320 -0.001 0.000 0.220 71 A C 2.168 179.892 177.584 0.232 0.000 1.159 71 A CA 1.569 53.831 52.037 0.376 0.000 0.656 71 A CB -1.027 18.182 19.000 0.349 0.000 0.800 71 A HN 0.597 nan 8.150 nan 0.000 0.453 72 I N 0.427 121.060 120.570 0.105 0.000 2.110 72 I HA -0.120 4.050 4.170 -0.001 0.000 0.236 72 I C -0.222 175.971 176.117 0.126 0.000 1.068 72 I CA 1.206 62.529 61.300 0.039 0.000 1.333 72 I CB -1.168 36.794 38.000 -0.063 0.000 1.054 72 I HN 0.207 nan 8.210 nan 0.000 0.402 73 P HA -0.120 nan 4.420 nan 0.000 0.219 73 P C 1.082 178.572 177.300 0.316 0.000 1.146 73 P CA 1.651 64.938 63.100 0.311 0.000 0.808 73 P CB -0.259 31.785 31.700 0.574 0.000 0.779 74 G N -0.356 108.667 108.800 0.371 0.000 2.305 74 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.287 74 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.287 74 G C 0.951 175.881 174.900 0.051 0.000 1.036 74 G CA 0.584 45.895 45.100 0.352 0.000 0.887 74 G HN 0.695 nan 8.290 nan 0.000 0.505 75 G N -1.274 107.634 108.800 0.182 0.000 2.217 75 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.246 75 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.246 75 G C 0.158 175.232 174.900 0.290 0.000 0.990 75 G CA 1.123 46.290 45.100 0.111 0.000 0.627 75 G HN 1.433 nan 8.290 nan 0.000 0.522 76 E N -0.016 120.362 120.200 0.296 0.000 2.151 76 E HA 0.496 4.845 4.350 -0.001 0.000 0.275 76 E C -0.881 176.024 176.600 0.508 0.000 0.936 76 E CA -1.182 55.427 56.400 0.347 0.000 0.777 76 E CB 0.727 30.540 29.700 0.188 0.000 1.108 76 E HN 0.294 nan 8.360 nan 0.000 0.401 77 W N 4.976 126.475 121.300 0.333 0.000 2.883 77 W HA 0.246 4.906 4.660 -0.001 0.000 0.335 77 W C -0.529 176.138 176.519 0.246 0.000 1.083 77 W CA -0.634 56.887 57.345 0.293 0.000 1.233 77 W CB 1.071 30.730 29.460 0.332 0.000 1.412 77 W HN 0.769 nan 8.180 nan 0.000 0.490 78 N N 3.260 121.809 118.700 -0.251 0.000 2.702 78 N HA -0.257 4.483 4.740 -0.001 0.000 0.255 78 N C 0.926 176.448 175.510 0.020 0.000 0.983 78 N CA 1.081 54.062 53.050 -0.115 0.000 0.768 78 N CB -0.959 37.533 38.487 0.009 0.000 0.918 78 N HN 0.891 nan 8.380 nan 0.000 0.540 79 G N -0.522 108.290 108.800 0.020 0.000 2.245 79 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.264 79 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.264 79 G C 0.150 175.090 174.900 0.065 0.000 0.985 79 G CA 0.863 45.985 45.100 0.037 0.000 0.625 79 G HN 0.551 nan 8.290 nan 0.000 0.536 80 K N 0.672 121.138 120.400 0.109 0.000 2.234 80 K HA 0.558 4.877 4.320 -0.001 0.000 0.282 80 K C 0.036 176.715 176.600 0.131 0.000 1.039 80 K CA -0.544 55.769 56.287 0.043 0.000 0.928 80 K CB 1.115 33.568 32.500 -0.078 0.000 1.039 80 K HN 0.006 nan 8.250 nan 0.000 0.470 81 V N 5.845 125.798 119.914 0.064 0.000 2.383 81 V HA 0.206 4.326 4.120 -0.001 0.000 0.275 81 V C -0.798 175.372 176.094 0.127 0.000 1.036 81 V CA -0.554 61.846 62.300 0.167 0.000 0.889 81 V CB 0.413 32.321 31.823 0.142 0.000 0.985 81 V HN 0.632 nan 8.190 nan 0.000 0.459 82 Y N 2.482 122.926 120.300 0.240 0.000 2.323 82 Y HA 0.458 5.007 4.550 -0.001 0.000 0.331 82 Y C 1.470 177.493 175.900 0.206 0.000 1.092 82 Y CA -0.023 58.189 58.100 0.187 0.000 1.150 82 Y CB 1.725 40.323 38.460 0.229 0.000 1.200 82 Y HN 0.680 nan 8.280 nan 0.000 0.472 83 G N 2.045 110.930 108.800 0.143 0.000 2.448 83 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.218 83 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.218 83 G C 0.938 175.797 174.900 -0.068 0.000 1.135 83 G CA 0.355 45.462 45.100 0.012 0.000 0.784 83 G HN 0.907 nan 8.290 nan 0.000 0.543 84 G N 0.219 108.891 108.800 -0.213 0.000 2.760 84 G HA2 0.412 4.371 3.960 -0.001 0.000 0.236 84 G HA3 0.412 4.371 3.960 -0.001 0.000 0.236 84 G C 0.547 175.654 174.900 0.344 0.000 1.243 84 G CA 0.194 45.114 45.100 -0.300 0.000 0.850 84 G HN 0.727 nan 8.290 nan 0.000 0.595 85 A N 0.567 123.711 122.820 0.539 0.000 2.548 85 A HA 0.475 4.794 4.320 -0.001 0.000 0.247 85 A C 1.793 179.775 177.584 0.663 0.000 1.067 85 A CA 0.762 53.115 52.037 0.527 0.000 0.757 85 A CB 0.118 19.428 19.000 0.517 0.000 0.996 85 A HN 1.822 nan 8.150 nan 0.000 0.504 86 A N 2.206 125.338 122.820 0.520 0.000 1.972 86 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 86 A C 1.888 179.663 177.584 0.319 0.000 1.169 86 A CA 1.645 53.977 52.037 0.492 0.000 0.635 86 A CB -0.321 18.965 19.000 0.476 0.000 0.810 86 A HN 0.958 nan 8.150 nan 0.000 0.446 87 E N -1.454 118.788 120.200 0.070 0.000 2.409 87 E HA -0.187 4.163 4.350 -0.001 0.000 0.198 87 E C 0.725 177.234 176.600 -0.151 0.000 1.024 87 E CA 0.619 56.768 56.400 -0.419 0.000 0.861 87 E CB -0.364 28.646 29.700 -1.149 0.000 0.788 87 E HN 0.808 nan 8.360 nan 0.000 0.521 88 W N 0.591 121.796 121.300 -0.158 0.000 3.123 88 W HA 0.276 4.935 4.660 -0.001 0.000 0.383 88 W C 1.449 177.351 176.519 -1.029 0.000 1.102 88 W CA -0.641 56.426 57.345 -0.462 0.000 1.865 88 W CB 0.147 29.206 29.460 -0.668 0.000 1.111 88 W HN 0.059 nan 8.180 nan 0.000 0.621 89 L N 1.763 122.745 121.223 -0.403 0.000 2.081 89 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 89 L C 2.509 178.924 176.870 -0.759 0.000 1.080 89 L CA 2.010 56.617 54.840 -0.388 0.000 0.754 89 L CB -0.612 41.474 42.059 0.046 0.000 0.893 89 L HN 0.062 nan 8.230 nan 0.000 0.433 90 K N -1.538 118.166 120.400 -1.161 0.000 2.152 90 K HA -0.202 4.118 4.320 -0.001 0.000 0.206 90 K C 2.259 178.330 176.600 -0.882 0.000 1.048 90 K CA 1.651 57.199 56.287 -1.232 0.000 0.933 90 K CB -0.253 31.299 32.500 -1.580 0.000 0.721 90 K HN 0.410 nan 8.250 nan 0.000 0.447 91 S N -0.395 114.770 115.700 -0.890 0.000 2.388 91 S HA -0.051 4.418 4.470 -0.001 0.000 0.223 91 S C 1.670 176.081 174.600 -0.316 0.000 1.034 91 S CA 0.503 58.306 58.200 -0.662 0.000 0.963 91 S CB -0.408 62.423 63.200 -0.614 0.000 0.827 91 S HN 0.580 nan 8.310 nan 0.000 0.481 92 W N 1.440 122.583 121.300 -0.262 0.000 2.335 92 W HA -0.011 4.648 4.660 -0.001 0.000 0.311 92 W C 2.587 178.842 176.519 -0.441 0.000 1.213 92 W CA 0.385 57.544 57.345 -0.309 0.000 1.274 92 W CB -0.338 28.865 29.460 -0.428 0.000 1.148 92 W HN 0.374 nan 8.180 nan 0.000 0.498 93 A N 0.145 122.709 122.820 -0.427 0.000 2.251 93 A HA 0.062 4.381 4.320 -0.001 0.000 0.209 93 A C 0.758 178.229 177.584 -0.188 0.000 1.187 93 A CA 0.266 52.097 52.037 -0.343 0.000 0.823 93 A CB -0.416 18.291 19.000 -0.489 0.000 0.846 93 A HN 0.167 nan 8.150 nan 0.000 0.486 94 K N -0.656 119.610 120.400 -0.224 0.000 3.257 94 K HA -0.131 4.188 4.320 -0.001 0.000 0.270 94 K C -0.513 175.978 176.600 -0.181 0.000 0.984 94 K CA 0.676 56.855 56.287 -0.179 0.000 0.739 94 K CB -2.864 29.600 32.500 -0.060 0.000 1.351 94 K HN 0.275 nan 8.250 nan 0.000 0.463 95 V N 2.364 122.088 119.914 -0.316 0.000 2.406 95 V HA 0.211 4.330 4.120 -0.001 0.000 0.272 95 V C -1.286 174.718 176.094 -0.150 0.000 1.043 95 V CA -1.486 60.677 62.300 -0.227 0.000 0.915 95 V CB 1.247 32.803 31.823 -0.444 0.000 0.988 95 V HN 0.185 nan 8.190 nan 0.000 0.466 96 P HA 0.134 nan 4.420 nan 0.000 0.269 96 P C 0.645 177.963 177.300 0.031 0.000 1.215 96 P CA -0.054 63.036 63.100 -0.017 0.000 0.780 96 P CB 1.021 32.737 31.700 0.027 0.000 0.898 97 A N 2.723 125.551 122.820 0.014 0.000 1.859 97 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 97 A C 1.792 179.413 177.584 0.063 0.000 1.198 97 A CA 2.398 54.459 52.037 0.040 0.000 0.629 97 A CB -1.599 17.410 19.000 0.016 0.000 0.830 97 A HN 0.489 nan 8.150 nan 0.000 0.446 98 D N -0.903 119.532 120.400 0.058 0.000 2.116 98 D HA -0.174 4.466 4.640 -0.001 0.000 0.193 98 D C 1.913 178.267 176.300 0.090 0.000 0.998 98 D CA 1.609 55.652 54.000 0.071 0.000 0.836 98 D CB -0.374 40.476 40.800 0.083 0.000 0.951 98 D HN 0.742 nan 8.370 nan 0.000 0.449 99 E N -0.550 119.725 120.200 0.125 0.000 2.077 99 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 99 E C 2.000 178.731 176.600 0.218 0.000 0.989 99 E CA 0.692 57.199 56.400 0.177 0.000 0.800 99 E CB -0.144 29.693 29.700 0.227 0.000 0.746 99 E HN 0.431 nan 8.360 nan 0.000 0.452 100 W N 1.097 122.399 121.300 0.003 0.000 2.355 100 W HA -0.192 4.467 4.660 -0.001 0.000 0.309 100 W C 1.603 178.093 176.519 -0.049 0.000 1.206 100 W CA 1.055 58.371 57.345 -0.049 0.000 1.284 100 W CB -0.172 29.202 29.460 -0.143 0.000 1.145 100 W HN 0.120 nan 8.180 nan 0.000 0.502 101 L N 0.730 121.930 121.223 -0.038 0.000 2.376 101 L HA -0.138 4.201 4.340 -0.001 0.000 0.219 101 L C 2.332 179.117 176.870 -0.143 0.000 1.133 101 L CA 0.903 55.635 54.840 -0.181 0.000 0.816 101 L CB -0.745 41.137 42.059 -0.295 0.000 0.933 101 L HN -0.150 nan 8.230 nan 0.000 0.449 102 K N 0.382 120.739 120.400 -0.072 0.000 2.360 102 K HA -0.120 4.199 4.320 -0.001 0.000 0.201 102 K C 1.926 178.457 176.600 -0.116 0.000 1.046 102 K CA 0.801 57.061 56.287 -0.046 0.000 0.940 102 K CB -0.101 32.403 32.500 0.008 0.000 0.748 102 K HN 0.330 nan 8.250 nan 0.000 0.465 103 L N 0.260 121.336 121.223 -0.245 0.000 2.265 103 L HA -0.189 4.151 4.340 -0.001 0.000 0.215 103 L C 2.174 178.881 176.870 -0.271 0.000 1.117 103 L CA 0.834 55.491 54.840 -0.305 0.000 0.782 103 L CB -0.371 41.351 42.059 -0.563 0.000 0.914 103 L HN 0.298 nan 8.230 nan 0.000 0.441 104 M N -0.385 119.038 119.600 -0.295 0.000 2.192 104 M HA -0.270 4.210 4.480 -0.001 0.000 0.259 104 M C 1.374 177.655 176.300 -0.031 0.000 1.071 104 M CA 1.588 56.765 55.300 -0.206 0.000 1.082 104 M CB -0.437 32.113 32.600 -0.084 0.000 1.373 104 M HN 0.233 nan 8.290 nan 0.000 0.408 105 D N -0.225 120.156 120.400 -0.032 0.000 2.312 105 D HA -0.093 4.547 4.640 -0.001 0.000 0.211 105 D C 1.301 177.603 176.300 0.003 0.000 0.964 105 D CA 0.991 54.992 54.000 0.002 0.000 0.877 105 D CB -0.083 40.713 40.800 -0.007 0.000 0.924 105 D HN 0.541 nan 8.370 nan 0.000 0.515 106 Q N -0.848 118.941 119.800 -0.019 0.000 2.219 106 Q HA 0.054 4.393 4.340 -0.001 0.000 0.209 106 Q C 0.266 176.253 176.000 -0.021 0.000 0.854 106 Q CA -0.398 55.386 55.803 -0.032 0.000 0.960 106 Q CB 0.665 29.364 28.738 -0.066 0.000 1.116 106 Q HN 0.285 nan 8.270 nan 0.000 0.500 107 W N 2.368 123.553 121.300 -0.192 0.000 2.659 107 W HA 0.178 4.838 4.660 -0.001 0.000 0.342 107 W C -0.605 175.833 176.519 -0.134 0.000 1.287 107 W CA 0.352 57.555 57.345 -0.237 0.000 1.460 107 W CB 0.213 29.507 29.460 -0.276 0.000 1.503 107 W HN 0.054 nan 8.180 nan 0.000 0.483 108 N N 7.392 125.797 118.700 -0.491 0.000 2.700 108 N HA 0.153 4.892 4.740 -0.001 0.000 0.242 108 N C -2.743 172.487 175.510 -0.468 0.000 1.541 108 N CA -1.252 51.610 53.050 -0.314 0.000 0.764 108 N CB 0.887 39.336 38.487 -0.063 0.000 1.319 108 N HN 0.069 nan 8.380 nan 0.000 0.518 109 P HA 0.054 nan 4.420 nan 0.000 0.252 109 P C 1.090 178.175 177.300 -0.359 0.000 1.694 109 P CA 0.022 62.726 63.100 -0.661 0.000 1.163 109 P CB -0.168 31.061 31.700 -0.784 0.000 1.934 110 T N 0.234 114.722 114.554 -0.110 0.000 2.833 110 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 110 T C 1.283 176.046 174.700 0.105 0.000 1.054 110 T CA 1.060 63.209 62.100 0.082 0.000 1.135 110 T CB -0.497 68.400 68.868 0.049 0.000 0.869 110 T HN 0.239 nan 8.240 nan 0.000 0.466 111 K N 0.164 120.598 120.400 0.056 0.000 2.444 111 K HA 0.193 4.513 4.320 -0.001 0.000 0.193 111 K C 0.206 176.887 176.600 0.135 0.000 1.024 111 K CA -0.464 55.870 56.287 0.080 0.000 1.077 111 K CB -0.165 32.363 32.500 0.046 0.000 0.833 111 K HN 0.422 nan 8.250 nan 0.000 0.517 112 F N 3.103 123.039 119.950 -0.023 0.000 2.572 112 F HA -0.036 4.490 4.527 -0.001 0.000 0.370 112 F C 0.029 175.786 175.800 -0.072 0.000 1.103 112 F CA -0.104 57.842 58.000 -0.090 0.000 1.286 112 F CB 0.412 39.313 39.000 -0.165 0.000 1.105 112 F HN -0.043 nan 8.300 nan 0.000 0.583 113 D N 4.836 124.691 120.400 -0.909 0.000 2.365 113 D HA 0.314 4.954 4.640 -0.001 0.000 0.235 113 D C 0.286 176.016 176.300 -0.951 0.000 1.368 113 D CA 0.066 53.627 54.000 -0.730 0.000 1.001 113 D CB 1.429 42.085 40.800 -0.240 0.000 1.364 113 D HN 0.642 nan 8.370 nan 0.000 0.577 114 A N 4.277 126.427 122.820 -1.116 0.000 1.902 114 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 114 A C 1.886 179.219 177.584 -0.419 0.000 1.181 114 A CA 1.332 52.856 52.037 -0.853 0.000 0.623 114 A CB -0.182 18.515 19.000 -0.504 0.000 0.818 114 A HN 0.584 nan 8.150 nan 0.000 0.443 115 K N -0.425 119.802 120.400 -0.289 0.000 2.103 115 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 115 K C 2.196 178.746 176.600 -0.084 0.000 1.048 115 K CA 1.587 57.781 56.287 -0.155 0.000 0.930 115 K CB -0.127 32.306 32.500 -0.112 0.000 0.716 115 K HN 0.486 nan 8.250 nan 0.000 0.444 116 K N -0.019 120.347 120.400 -0.057 0.000 2.062 116 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 116 K C 1.784 178.480 176.600 0.160 0.000 1.051 116 K CA 1.147 57.464 56.287 0.050 0.000 0.941 116 K CB -0.016 32.535 32.500 0.085 0.000 0.719 116 K HN 0.129 nan 8.250 nan 0.000 0.440 117 W N 0.844 122.069 121.300 -0.126 0.000 2.338 117 W HA -0.120 4.539 4.660 -0.001 0.000 0.304 117 W C 2.379 178.851 176.519 -0.078 0.000 1.212 117 W CA 1.319 58.643 57.345 -0.036 0.000 1.264 117 W CB -1.013 28.440 29.460 -0.011 0.000 1.142 117 W HN 0.208 nan 8.180 nan 0.000 0.512 118 A N -0.103 122.723 122.820 0.010 0.000 1.898 118 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 118 A C 2.146 179.779 177.584 0.082 0.000 1.181 118 A CA 1.595 53.662 52.037 0.049 0.000 0.620 118 A CB -0.578 18.372 19.000 -0.083 0.000 0.819 118 A HN 0.026 nan 8.150 nan 0.000 0.442 119 K N -0.719 119.694 120.400 0.022 0.000 2.032 119 K HA -0.143 4.177 4.320 -0.001 0.000 0.209 119 K C 2.056 178.638 176.600 -0.030 0.000 1.048 119 K CA 1.810 58.096 56.287 -0.001 0.000 0.927 119 K CB -0.534 31.959 32.500 -0.011 0.000 0.712 119 K HN 0.645 nan 8.250 nan 0.000 0.441 120 M N 0.179 119.738 119.600 -0.068 0.000 2.108 120 M HA -0.217 4.262 4.480 -0.001 0.000 0.261 120 M C 1.975 178.166 176.300 -0.182 0.000 1.066 120 M CA 2.001 57.192 55.300 -0.182 0.000 1.107 120 M CB -0.106 32.266 32.600 -0.379 0.000 1.356 120 M HN 0.127 nan 8.290 nan 0.000 0.406 121 A N 0.141 122.898 122.820 -0.105 0.000 1.898 121 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 121 A C 2.125 179.684 177.584 -0.042 0.000 1.181 121 A CA 2.007 53.993 52.037 -0.084 0.000 0.620 121 A CB -0.725 18.302 19.000 0.044 0.000 0.819 121 A HN 0.604 nan 8.150 nan 0.000 0.442 122 K N -0.167 120.231 120.400 -0.003 0.000 2.057 122 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 122 K C 1.855 178.448 176.600 -0.012 0.000 1.049 122 K CA 1.761 58.045 56.287 -0.004 0.000 0.931 122 K CB -0.166 32.337 32.500 0.004 0.000 0.714 122 K HN 0.621 nan 8.250 nan 0.000 0.440 123 E N 0.150 120.335 120.200 -0.025 0.000 2.208 123 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 123 E C 1.878 178.476 176.600 -0.003 0.000 0.988 123 E CA 1.006 57.396 56.400 -0.017 0.000 0.828 123 E CB -0.027 29.654 29.700 -0.031 0.000 0.763 123 E HN 0.365 nan 8.360 nan 0.000 0.478 124 M N -0.541 119.046 119.600 -0.023 0.000 2.374 124 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 124 M C 1.103 177.441 176.300 0.063 0.000 1.067 124 M CA 1.680 56.986 55.300 0.009 0.000 1.103 124 M CB 0.274 32.853 32.600 -0.034 0.000 1.402 124 M HN 0.251 nan 8.290 nan 0.000 0.444 125 G N 0.668 109.506 108.800 0.064 0.000 2.141 125 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.231 125 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.231 125 G C 0.232 175.227 174.900 0.158 0.000 0.984 125 G CA 0.463 45.651 45.100 0.147 0.000 0.660 125 G HN 0.701 nan 8.290 nan 0.000 0.525 126 T N -1.091 113.489 114.554 0.043 0.000 2.834 126 T HA 0.545 4.894 4.350 -0.001 0.000 0.298 126 T C 1.225 175.901 174.700 -0.040 0.000 0.966 126 T CA 0.192 62.278 62.100 -0.023 0.000 1.141 126 T CB 1.395 70.184 68.868 -0.132 0.000 0.905 126 T HN 0.052 nan 8.240 nan 0.000 0.535 127 K N 2.348 122.747 120.400 -0.001 0.000 2.393 127 K HA 0.149 4.468 4.320 -0.001 0.000 0.193 127 K C -0.022 176.599 176.600 0.035 0.000 1.026 127 K CA 0.382 56.670 56.287 0.002 0.000 1.064 127 K CB -0.208 32.310 32.500 0.030 0.000 0.833 127 K HN 0.941 nan 8.250 nan 0.000 0.521 128 Y N -3.628 116.510 120.300 -0.271 0.000 2.592 128 Y HA 0.549 5.098 4.550 -0.001 0.000 0.334 128 Y C -1.128 174.488 175.900 -0.473 0.000 1.136 128 Y CA -1.504 56.343 58.100 -0.422 0.000 1.042 128 Y CB 1.127 39.211 38.460 -0.628 0.000 1.325 128 Y HN -0.331 nan 8.280 nan 0.000 0.457 129 V N 3.001 122.623 119.914 -0.487 0.000 2.588 129 V HA 0.443 4.562 4.120 -0.001 0.000 0.304 129 V C -0.797 175.105 176.094 -0.320 0.000 1.042 129 V CA -1.209 60.783 62.300 -0.513 0.000 0.877 129 V CB 1.807 33.167 31.823 -0.771 0.000 0.996 129 V HN 0.741 nan 8.190 nan 0.000 0.425 130 K N 5.448 125.672 120.400 -0.294 0.000 2.213 130 K HA 0.702 5.022 4.320 -0.001 0.000 0.270 130 K C -1.077 175.595 176.600 0.120 0.000 1.002 130 K CA -0.349 55.855 56.287 -0.139 0.000 0.868 130 K CB 1.822 33.977 32.500 -0.575 0.000 1.093 130 K HN 0.519 nan 8.250 nan 0.000 0.454 131 I N 1.864 122.606 120.570 0.287 0.000 2.441 131 I HA 0.114 4.284 4.170 -0.001 0.000 0.295 131 I C 0.511 176.829 176.117 0.335 0.000 0.994 131 I CA -0.995 60.512 61.300 0.345 0.000 1.144 131 I CB 2.012 40.225 38.000 0.354 0.000 1.314 131 I HN 0.596 nan 8.210 nan 0.000 0.445 132 T N 0.229 114.912 114.554 0.214 0.000 2.771 132 T HA 0.036 4.385 4.350 -0.001 0.000 0.277 132 T C 1.243 176.065 174.700 0.204 0.000 0.919 132 T CA -0.211 61.962 62.100 0.122 0.000 1.163 132 T CB 0.197 69.004 68.868 -0.102 0.000 0.876 132 T HN 0.877 nan 8.240 nan 0.000 0.545 133 T N 0.382 115.063 114.554 0.212 0.000 2.812 133 T HA 0.051 4.401 4.350 -0.001 0.000 0.264 133 T C 0.571 175.439 174.700 0.281 0.000 1.042 133 T CA 0.421 62.602 62.100 0.134 0.000 1.140 133 T CB -0.064 68.721 68.868 -0.138 0.000 0.870 133 T HN 0.699 nan 8.240 nan 0.000 0.445 134 K N 0.226 120.750 120.400 0.206 0.000 2.565 134 K HA 0.248 4.568 4.320 -0.001 0.000 0.251 134 K C -1.330 175.309 176.600 0.066 0.000 0.956 134 K CA -0.789 55.539 56.287 0.068 0.000 0.809 134 K CB 1.593 34.057 32.500 -0.060 0.000 1.267 134 K HN 0.314 nan 8.250 nan 0.000 0.438 135 H N 1.786 120.859 119.070 0.006 0.000 2.645 135 H HA 0.209 4.765 4.556 -0.001 0.000 0.308 135 H C 0.747 175.910 175.328 -0.274 0.000 1.495 135 H CA -0.034 55.965 56.048 -0.082 0.000 1.518 135 H CB 0.996 30.719 29.762 -0.066 0.000 1.752 135 H HN 0.717 nan 8.280 nan 0.000 0.797 136 H N 0.414 119.063 119.070 -0.702 0.000 2.422 136 H HA -0.157 4.398 4.556 -0.001 0.000 0.298 136 H C 1.929 176.594 175.328 -1.105 0.000 1.098 136 H CA 1.590 56.847 56.048 -1.318 0.000 1.315 136 H CB -0.266 28.083 29.762 -2.355 0.000 1.382 136 H HN 0.683 nan 8.280 nan 0.000 0.523 137 E N 0.147 120.120 120.200 -0.378 0.000 2.209 137 E HA -0.117 4.232 4.350 -0.001 0.000 0.196 137 E C 1.495 178.143 176.600 0.080 0.000 0.993 137 E CA 1.042 57.481 56.400 0.065 0.000 0.819 137 E CB -0.154 29.773 29.700 0.378 0.000 0.745 137 E HN 0.452 nan 8.360 nan 0.000 0.477 138 G N 0.733 109.544 108.800 0.018 0.000 2.176 138 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.232 138 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.232 138 G C -0.139 174.821 174.900 0.100 0.000 0.986 138 G CA -0.017 45.107 45.100 0.040 0.000 0.643 138 G HN 0.374 nan 8.290 nan 0.000 0.522 139 F N 2.899 122.813 119.950 -0.060 0.000 2.472 139 F HA 0.567 5.093 4.527 -0.001 0.000 0.364 139 F C 0.851 176.529 175.800 -0.203 0.000 1.090 139 F CA -0.888 57.025 58.000 -0.145 0.000 1.188 139 F CB 0.308 39.165 39.000 -0.239 0.000 1.105 139 F HN 0.202 nan 8.300 nan 0.000 0.536 140 C N 7.687 126.468 119.300 -0.864 0.000 2.388 140 C HA 0.279 4.738 4.460 -0.001 0.000 0.362 140 C C 1.636 176.032 174.990 -0.990 0.000 1.266 140 C CA -0.797 57.721 59.018 -0.834 0.000 2.028 140 C CB 0.552 27.555 27.740 -1.229 0.000 2.440 140 C HN 0.929 nan 8.230 nan 0.000 0.547 141 L N 1.437 122.413 121.223 -0.411 0.000 2.591 141 L HA 0.144 4.483 4.340 -0.001 0.000 0.228 141 L C 0.316 177.167 176.870 -0.032 0.000 1.133 141 L CA 0.276 54.948 54.840 -0.280 0.000 0.880 141 L CB -0.230 41.805 42.059 -0.039 0.000 1.033 141 L HN 0.858 nan 8.230 nan 0.000 0.450 142 W N -0.469 120.697 121.300 -0.224 0.000 2.781 142 W HA 0.468 5.128 4.660 -0.001 0.000 0.345 142 W C -2.566 173.902 176.519 -0.085 0.000 1.085 142 W CA -2.490 54.808 57.345 -0.078 0.000 1.198 142 W CB 0.413 29.900 29.460 0.045 0.000 1.423 142 W HN -0.306 nan 8.180 nan 0.000 0.532 143 P HA -0.006 nan 4.420 nan 0.000 0.241 143 P C 0.167 177.261 177.300 -0.342 0.000 1.760 143 P CA 0.320 63.260 63.100 -0.267 0.000 1.081 143 P CB 0.353 32.012 31.700 -0.069 0.000 1.975 144 S N 1.797 117.031 115.700 -0.776 0.000 2.558 144 S HA -0.023 4.446 4.470 -0.001 0.000 0.288 144 S C 1.437 175.876 174.600 -0.269 0.000 1.318 144 S CA -0.252 57.666 58.200 -0.470 0.000 1.056 144 S CB 0.361 63.187 63.200 -0.624 0.000 0.853 144 S HN 0.326 nan 8.310 nan 0.000 0.505 145 K N 3.098 123.338 120.400 -0.267 0.000 2.439 145 K HA -0.028 4.291 4.320 -0.001 0.000 0.197 145 K C 0.134 176.400 176.600 -0.557 0.000 1.041 145 K CA 1.222 57.222 56.287 -0.478 0.000 0.970 145 K CB -0.055 32.040 32.500 -0.675 0.000 0.773 145 K HN 0.798 nan 8.250 nan 0.000 0.479 146 Y N -0.584 119.723 120.300 0.012 0.000 2.467 146 Y HA 0.216 4.765 4.550 -0.001 0.000 0.250 146 Y C 0.335 176.339 175.900 0.173 0.000 1.155 146 Y CA -0.160 58.008 58.100 0.113 0.000 1.249 146 Y CB 1.179 39.727 38.460 0.146 0.000 1.146 146 Y HN -0.083 nan 8.280 nan 0.000 0.524 147 T N -0.653 113.961 114.554 0.099 0.000 2.840 147 T HA 0.229 4.578 4.350 -0.001 0.000 0.317 147 T C 0.168 174.760 174.700 -0.179 0.000 1.401 147 T CA -0.739 61.361 62.100 -0.001 0.000 1.028 147 T CB 1.312 70.265 68.868 0.142 0.000 1.317 147 T HN 0.220 nan 8.240 nan 0.000 0.495 148 K N 1.158 121.349 120.400 -0.348 0.000 2.379 148 K HA 0.096 4.416 4.320 -0.001 0.000 0.194 148 K C -0.386 176.027 176.600 -0.312 0.000 1.031 148 K CA 0.260 56.328 56.287 -0.365 0.000 1.037 148 K CB -0.053 32.194 32.500 -0.421 0.000 0.824 148 K HN 0.505 nan 8.250 nan 0.000 0.516 149 Y N 3.300 123.573 120.300 -0.046 0.000 2.623 149 Y HA 0.155 4.704 4.550 -0.001 0.000 0.341 149 Y C 0.410 176.196 175.900 -0.190 0.000 1.292 149 Y CA -0.326 57.772 58.100 -0.004 0.000 1.840 149 Y CB -0.481 38.017 38.460 0.063 0.000 1.865 149 Y HN 0.156 nan 8.280 nan 0.000 0.440 150 T N -4.298 110.147 114.554 -0.183 0.000 2.812 150 T HA 0.365 4.714 4.350 -0.001 0.000 0.294 150 T C 0.965 175.396 174.700 -0.448 0.000 1.159 150 T CA -0.341 61.407 62.100 -0.587 0.000 1.008 150 T CB 0.908 69.455 68.868 -0.534 0.000 1.289 150 T HN 0.091 nan 8.240 nan 0.000 0.514 151 V N -0.269 119.277 119.914 -0.613 0.000 2.546 151 V HA 0.013 4.132 4.120 -0.001 0.000 0.254 151 V C 2.895 178.960 176.094 -0.049 0.000 1.076 151 V CA 1.985 64.133 62.300 -0.254 0.000 1.087 151 V CB -2.130 29.585 31.823 -0.179 0.000 0.674 151 V HN 1.057 nan 8.190 nan 0.000 0.470 152 A N 1.152 123.910 122.820 -0.103 0.000 1.902 152 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 152 A C 1.648 179.224 177.584 -0.013 0.000 1.181 152 A CA 1.856 53.864 52.037 -0.049 0.000 0.623 152 A CB -0.794 18.153 19.000 -0.088 0.000 0.818 152 A HN 0.625 nan 8.150 nan 0.000 0.443 153 N N 1.175 119.863 118.700 -0.020 0.000 3.091 153 N HA 0.112 4.851 4.740 -0.001 0.000 0.301 153 N C -0.273 175.279 175.510 0.070 0.000 1.325 153 N CA 0.853 53.912 53.050 0.015 0.000 1.143 153 N CB -0.047 38.436 38.487 -0.008 0.000 1.450 153 N HN 0.670 nan 8.380 nan 0.000 0.542 154 T N -4.449 110.170 114.554 0.108 0.000 2.883 154 T HA 0.415 4.764 4.350 -0.001 0.000 0.296 154 T C -2.251 172.545 174.700 0.161 0.000 1.117 154 T CA -1.728 60.476 62.100 0.174 0.000 1.006 154 T CB 2.567 71.642 68.868 0.344 0.000 1.191 154 T HN -0.302 nan 8.240 nan 0.000 0.508 155 P HA -0.074 nan 4.420 nan 0.000 0.217 155 P C 0.784 178.174 177.300 0.151 0.000 1.148 155 P CA 0.914 64.084 63.100 0.116 0.000 0.828 155 P CB -0.110 31.645 31.700 0.091 0.000 0.783 156 Y N 0.313 120.668 120.300 0.092 0.000 2.243 156 Y HA -0.121 4.428 4.550 -0.001 0.000 0.293 156 Y C 1.710 177.662 175.900 0.086 0.000 1.124 156 Y CA 1.634 59.776 58.100 0.070 0.000 1.159 156 Y CB -0.046 38.441 38.460 0.045 0.000 1.008 156 Y HN -0.201 nan 8.280 nan 0.000 0.527 157 K N -1.471 119.049 120.400 0.199 0.000 3.376 157 K HA -0.277 4.043 4.320 -0.001 0.000 0.326 157 K C 0.439 177.077 176.600 0.064 0.000 0.744 157 K CA 1.503 57.836 56.287 0.077 0.000 1.436 157 K CB -1.101 31.398 32.500 -0.003 0.000 1.298 157 K HN 0.209 nan 8.250 nan 0.000 0.463 158 R N 1.703 122.235 120.500 0.054 0.000 2.641 158 R HA 0.044 4.384 4.340 -0.001 0.000 0.269 158 R C 0.107 176.500 176.300 0.155 0.000 1.074 158 R CA -0.215 55.929 56.100 0.074 0.000 1.133 158 R CB 0.293 30.618 30.300 0.040 0.000 1.029 158 R HN 0.068 nan 8.270 nan 0.000 0.488 159 D N 3.269 123.753 120.400 0.140 0.000 2.489 159 D HA -0.019 4.621 4.640 -0.001 0.000 0.237 159 D C 1.303 177.711 176.300 0.181 0.000 1.212 159 D CA -0.043 54.055 54.000 0.164 0.000 1.058 159 D CB 0.203 41.127 40.800 0.206 0.000 1.098 159 D HN 0.355 nan 8.370 nan 0.000 0.509 160 I N 2.739 123.401 120.570 0.153 0.000 2.151 160 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 160 I C 2.180 178.377 176.117 0.133 0.000 1.080 160 I CA 0.709 62.074 61.300 0.109 0.000 1.339 160 I CB -0.810 37.202 38.000 0.019 0.000 1.039 160 I HN 0.398 nan 8.210 nan 0.000 0.409 161 L N 1.458 122.731 121.223 0.084 0.000 1.989 161 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 161 L C 2.481 179.304 176.870 -0.078 0.000 1.071 161 L CA 2.409 57.231 54.840 -0.030 0.000 0.749 161 L CB -1.306 40.632 42.059 -0.203 0.000 0.890 161 L HN 0.236 nan 8.230 nan 0.000 0.431 162 G N -1.634 107.161 108.800 -0.009 0.000 2.432 162 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 162 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 162 G C 1.462 176.461 174.900 0.166 0.000 1.135 162 G CA 0.751 45.947 45.100 0.160 0.000 0.767 162 G HN 0.530 nan 8.290 nan 0.000 0.550 163 E N -0.129 120.169 120.200 0.164 0.000 2.072 163 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 163 E C 2.566 179.213 176.600 0.078 0.000 0.982 163 E CA 0.325 56.809 56.400 0.139 0.000 0.803 163 E CB -0.132 29.698 29.700 0.216 0.000 0.755 163 E HN 0.378 nan 8.360 nan 0.000 0.453 164 L N 0.530 121.824 121.223 0.119 0.000 2.046 164 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 164 L C 2.474 179.421 176.870 0.129 0.000 1.077 164 L CA 0.641 55.509 54.840 0.046 0.000 0.747 164 L CB -0.400 41.809 42.059 0.249 0.000 0.896 164 L HN 0.045 nan 8.230 nan 0.000 0.432 165 V N 0.164 120.198 119.914 0.200 0.000 2.287 165 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 165 V C 2.617 178.819 176.094 0.180 0.000 1.053 165 V CA 2.062 64.503 62.300 0.235 0.000 1.027 165 V CB -0.513 31.431 31.823 0.203 0.000 0.646 165 V HN 0.389 nan 8.190 nan 0.000 0.447 166 K N 1.126 121.604 120.400 0.130 0.000 2.009 166 K HA -0.137 4.182 4.320 -0.001 0.000 0.210 166 K C 2.059 178.688 176.600 0.049 0.000 1.049 166 K CA 2.095 58.437 56.287 0.092 0.000 0.929 166 K CB -0.916 31.631 32.500 0.078 0.000 0.714 166 K HN 0.380 nan 8.250 nan 0.000 0.440 167 A N -0.601 122.207 122.820 -0.020 0.000 1.898 167 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 167 A C 2.137 179.699 177.584 -0.038 0.000 1.181 167 A CA 1.488 53.472 52.037 -0.089 0.000 0.620 167 A CB -0.911 17.954 19.000 -0.225 0.000 0.819 167 A HN 0.406 nan 8.150 nan 0.000 0.442 168 Y N 0.811 121.150 120.300 0.065 0.000 2.145 168 Y HA -0.184 4.365 4.550 -0.001 0.000 0.286 168 Y C 2.448 178.370 175.900 0.036 0.000 1.145 168 Y CA 1.444 59.578 58.100 0.056 0.000 1.148 168 Y CB -0.705 37.800 38.460 0.075 0.000 0.981 168 Y HN 0.311 nan 8.280 nan 0.000 0.507 169 N N 0.200 119.020 118.700 0.201 0.000 2.104 169 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 169 N C 1.271 176.828 175.510 0.079 0.000 1.024 169 N CA 1.588 54.709 53.050 0.118 0.000 0.853 169 N CB -0.542 38.006 38.487 0.102 0.000 1.008 169 N HN 0.340 nan 8.380 nan 0.000 0.424 170 D N 0.808 121.248 120.400 0.066 0.000 2.263 170 D HA -0.090 4.549 4.640 -0.001 0.000 0.208 170 D C 0.941 177.262 176.300 0.035 0.000 0.971 170 D CA 0.732 54.755 54.000 0.039 0.000 0.867 170 D CB -0.025 40.788 40.800 0.022 0.000 0.929 170 D HN 0.334 nan 8.370 nan 0.000 0.492 171 E N -0.319 119.913 120.200 0.054 0.000 2.465 171 E HA 0.163 4.513 4.350 -0.001 0.000 0.191 171 E C 1.136 177.757 176.600 0.035 0.000 1.053 171 E CA 0.133 56.560 56.400 0.044 0.000 0.869 171 E CB 0.430 30.170 29.700 0.066 0.000 0.977 171 E HN 0.249 nan 8.360 nan 0.000 0.483 172 G N 1.923 110.745 108.800 0.036 0.000 2.160 172 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.251 172 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.251 172 G C 0.262 175.170 174.900 0.014 0.000 1.008 172 G CA 0.160 45.269 45.100 0.016 0.000 0.724 172 G HN 0.281 nan 8.290 nan 0.000 0.514 173 I N 1.222 121.820 120.570 0.047 0.000 2.336 173 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 173 I C -0.162 175.970 176.117 0.026 0.000 0.991 173 I CA -0.954 60.362 61.300 0.025 0.000 1.227 173 I CB 1.015 39.041 38.000 0.044 0.000 1.366 173 I HN -0.055 nan 8.210 nan 0.000 0.466 174 D N 5.581 125.977 120.400 -0.006 0.000 2.372 174 D HA 0.237 4.876 4.640 -0.001 0.000 0.243 174 D C -0.314 175.969 176.300 -0.029 0.000 1.121 174 D CA 0.017 54.020 54.000 0.005 0.000 0.898 174 D CB 1.826 42.636 40.800 0.016 0.000 1.202 174 D HN 0.035 nan 8.370 nan 0.000 0.428 175 V N 2.286 122.213 119.914 0.022 0.000 2.459 175 V HA 0.276 4.395 4.120 -0.001 0.000 0.295 175 V C -0.171 175.960 176.094 0.062 0.000 1.029 175 V CA -0.626 61.677 62.300 0.006 0.000 0.874 175 V CB 1.450 33.314 31.823 0.068 0.000 0.985 175 V HN 0.477 nan 8.190 nan 0.000 0.438 176 H N 3.957 122.970 119.070 -0.095 0.000 2.524 176 H HA 0.531 5.087 4.556 -0.001 0.000 0.353 176 H C -1.426 173.926 175.328 0.040 0.000 1.136 176 H CA -0.849 55.131 56.048 -0.113 0.000 1.193 176 H CB 2.163 31.953 29.762 0.046 0.000 1.558 176 H HN 0.423 nan 8.280 nan 0.000 0.515 177 F N 2.306 122.198 119.950 -0.097 0.000 2.388 177 F HA 0.101 4.628 4.527 -0.001 0.000 0.358 177 F C -0.034 175.819 175.800 0.088 0.000 1.122 177 F CA -1.215 56.705 58.000 -0.132 0.000 1.056 177 F CB 0.038 38.715 39.000 -0.539 0.000 1.155 177 F HN 0.469 nan 8.300 nan 0.000 0.461 178 Y N 4.601 125.106 120.300 0.341 0.000 2.359 178 Y HA 0.374 4.924 4.550 -0.001 0.000 0.330 178 Y C -1.336 174.749 175.900 0.309 0.000 1.143 178 Y CA -0.358 57.992 58.100 0.418 0.000 1.318 178 Y CB 0.610 39.337 38.460 0.446 0.000 1.234 178 Y HN 0.455 nan 8.280 nan 0.000 0.522 179 F N 6.054 125.857 119.950 -0.245 0.000 2.671 179 F HA 0.298 4.824 4.527 -0.001 0.000 0.332 179 F C -0.914 174.693 175.800 -0.322 0.000 1.189 179 F CA -0.658 57.223 58.000 -0.198 0.000 0.988 179 F CB 1.194 40.024 39.000 -0.283 0.000 1.258 179 F HN 0.431 nan 8.300 nan 0.000 0.471 180 S N 4.877 120.258 115.700 -0.532 0.000 2.448 180 S HA 0.306 4.775 4.470 -0.001 0.000 0.279 180 S C 0.838 175.219 174.600 -0.364 0.000 1.195 180 S CA -0.527 57.445 58.200 -0.380 0.000 1.051 180 S CB 0.870 63.899 63.200 -0.286 0.000 0.948 180 S HN 0.578 nan 8.310 nan 0.000 0.493 181 V N 6.465 126.364 119.914 -0.025 0.000 2.270 181 V HA -0.082 4.037 4.120 -0.001 0.000 0.245 181 V C 1.770 177.837 176.094 -0.045 0.000 1.043 181 V CA 1.399 63.807 62.300 0.179 0.000 1.014 181 V CB -0.555 31.430 31.823 0.270 0.000 0.645 181 V HN 0.922 nan 8.190 nan 0.000 0.447 182 M N 1.897 121.255 119.600 -0.403 0.000 2.338 182 M HA -0.020 4.460 4.480 -0.001 0.000 0.360 182 M C -0.543 175.225 176.300 -0.886 0.000 1.547 182 M CA 0.858 55.585 55.300 -0.954 0.000 1.001 182 M CB -0.071 31.963 32.600 -0.943 0.000 2.008 182 M HN 0.252 nan 8.290 nan 0.000 0.464 183 D N 5.843 125.640 120.400 -1.004 0.000 2.476 183 D HA 0.143 4.783 4.640 -0.001 0.000 0.251 183 D C -0.312 175.808 176.300 -0.300 0.000 1.291 183 D CA -0.315 53.418 54.000 -0.446 0.000 0.939 183 D CB 0.560 41.420 40.800 0.101 0.000 1.221 183 D HN 0.708 nan 8.370 nan 0.000 0.567 184 W N 2.364 123.520 121.300 -0.240 0.000 3.077 184 W HA 0.008 4.667 4.660 -0.001 0.000 0.245 184 W C 1.740 178.207 176.519 -0.085 0.000 1.316 184 W CA 0.225 57.474 57.345 -0.161 0.000 1.537 184 W CB -0.980 28.369 29.460 -0.185 0.000 1.131 184 W HN 0.447 nan 8.180 nan 0.000 0.695 185 S N -0.901 114.872 115.700 0.122 0.000 2.524 185 S HA 0.056 4.525 4.470 -0.001 0.000 0.215 185 S C 0.473 175.153 174.600 0.134 0.000 0.986 185 S CA -0.146 58.089 58.200 0.058 0.000 0.911 185 S CB -0.129 63.046 63.200 -0.041 0.000 0.805 185 S HN 0.042 nan 8.310 nan 0.000 0.501 186 N N 2.703 121.483 118.700 0.134 0.000 2.444 186 N HA 0.356 5.096 4.740 -0.001 0.000 0.262 186 N C -2.033 173.547 175.510 0.116 0.000 0.974 186 N CA -2.045 51.059 53.050 0.090 0.000 0.933 186 N CB 1.945 40.467 38.487 0.058 0.000 1.137 186 N HN 0.012 nan 8.380 nan 0.000 0.498 187 P HA -0.062 nan 4.420 nan 0.000 0.221 187 P C 0.068 177.416 177.300 0.080 0.000 1.145 187 P CA 0.973 64.121 63.100 0.081 0.000 0.795 187 P CB 0.533 32.268 31.700 0.060 0.000 0.775 188 D N -1.915 118.542 120.400 0.095 0.000 2.349 188 D HA -0.042 4.597 4.640 -0.001 0.000 0.224 188 D C 0.608 176.959 176.300 0.085 0.000 1.029 188 D CA 0.057 54.121 54.000 0.108 0.000 0.879 188 D CB -0.535 40.345 40.800 0.132 0.000 0.906 188 D HN 0.221 nan 8.370 nan 0.000 0.528 189 Y N 2.092 122.305 120.300 -0.146 0.000 2.497 189 Y HA 0.158 4.707 4.550 -0.001 0.000 0.334 189 Y C 0.243 175.975 175.900 -0.279 0.000 1.199 189 Y CA 0.054 57.834 58.100 -0.533 0.000 1.425 189 Y CB 0.435 38.476 38.460 -0.698 0.000 1.291 189 Y HN -0.309 nan 8.280 nan 0.000 0.562 190 R N 4.932 124.737 120.500 -1.158 0.000 2.673 190 R HA 0.147 4.486 4.340 -0.001 0.000 0.281 190 R C -0.529 175.006 176.300 -1.275 0.000 0.991 190 R CA -0.719 54.856 56.100 -0.876 0.000 0.896 190 R CB 1.020 31.004 30.300 -0.527 0.000 1.201 190 R HN 0.875 nan 8.270 nan 0.000 0.457 191 Y N -0.590 119.379 120.300 -0.553 0.000 2.475 191 Y HA 0.115 4.664 4.550 -0.001 0.000 0.289 191 Y C 0.607 176.311 175.900 -0.325 0.000 1.121 191 Y CA 0.617 58.514 58.100 -0.339 0.000 1.257 191 Y CB 0.624 39.032 38.460 -0.088 0.000 1.026 191 Y HN 0.382 nan 8.280 nan 0.000 0.555 192 D N -1.307 118.959 120.400 -0.223 0.000 2.655 192 D HA 0.282 4.921 4.640 -0.001 0.000 0.229 192 D C -1.560 174.575 176.300 -0.275 0.000 1.229 192 D CA -0.497 53.372 54.000 -0.217 0.000 0.807 192 D CB 1.917 42.666 40.800 -0.085 0.000 1.514 192 D HN -0.303 nan 8.370 nan 0.000 0.444 193 I N 3.481 123.907 120.570 -0.241 0.000 2.313 193 I HA 0.212 4.382 4.170 -0.001 0.000 0.286 193 I C 1.220 177.282 176.117 -0.092 0.000 1.091 193 I CA -0.383 60.811 61.300 -0.176 0.000 1.216 193 I CB 0.656 38.562 38.000 -0.158 0.000 1.434 193 I HN 0.200 nan 8.210 nan 0.000 0.487 194 K N 2.590 122.946 120.400 -0.073 0.000 2.334 194 K HA 0.177 4.496 4.320 -0.001 0.000 0.195 194 K C 0.751 177.334 176.600 -0.030 0.000 1.045 194 K CA 0.354 56.615 56.287 -0.044 0.000 1.004 194 K CB 0.571 33.048 32.500 -0.038 0.000 0.837 194 K HN 0.605 nan 8.250 nan 0.000 0.510 195 S N -0.373 115.309 115.700 -0.029 0.000 2.661 195 S HA 0.397 4.866 4.470 -0.001 0.000 0.285 195 S C 0.645 175.239 174.600 -0.010 0.000 1.138 195 S CA -0.767 57.423 58.200 -0.016 0.000 0.855 195 S CB 2.472 65.665 63.200 -0.013 0.000 1.136 195 S HN -0.116 nan 8.310 nan 0.000 0.484 196 K N 0.518 120.916 120.400 -0.003 0.000 2.148 196 K HA 0.001 4.320 4.320 -0.001 0.000 0.204 196 K C 1.846 178.451 176.600 0.010 0.000 1.050 196 K CA 1.518 57.808 56.287 0.005 0.000 0.942 196 K CB -0.316 32.187 32.500 0.003 0.000 0.724 196 K HN 0.595 nan 8.250 nan 0.000 0.446 197 E N 1.302 121.505 120.200 0.005 0.000 2.031 197 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 197 E C 1.389 177.997 176.600 0.012 0.000 0.994 197 E CA 1.540 57.945 56.400 0.009 0.000 0.800 197 E CB -0.339 29.364 29.700 0.005 0.000 0.752 197 E HN 0.327 nan 8.360 nan 0.000 0.447 198 D N -0.229 120.168 120.400 -0.005 0.000 2.133 198 D HA -0.142 4.497 4.640 -0.001 0.000 0.195 198 D C 1.991 178.302 176.300 0.019 0.000 0.997 198 D CA 1.465 55.452 54.000 -0.022 0.000 0.840 198 D CB -0.470 40.288 40.800 -0.070 0.000 0.947 198 D HN 0.107 nan 8.370 nan 0.000 0.452 199 S N -0.495 115.222 115.700 0.029 0.000 2.368 199 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 199 S C 1.974 176.638 174.600 0.107 0.000 1.029 199 S CA 0.370 58.615 58.200 0.075 0.000 0.988 199 S CB -0.072 63.158 63.200 0.049 0.000 0.838 199 S HN 0.080 nan 8.310 nan 0.000 0.462 200 I N 2.021 122.632 120.570 0.068 0.000 2.163 200 I HA -0.102 4.067 4.170 -0.001 0.000 0.240 200 I C 2.900 179.063 176.117 0.077 0.000 1.081 200 I CA 1.433 62.770 61.300 0.061 0.000 1.353 200 I CB -1.782 36.240 38.000 0.037 0.000 1.054 200 I HN 0.391 nan 8.210 nan 0.000 0.407 201 A N 0.391 123.257 122.820 0.077 0.000 1.908 201 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 201 A C 2.262 179.934 177.584 0.147 0.000 1.181 201 A CA 1.659 53.749 52.037 0.089 0.000 0.627 201 A CB -1.096 17.944 19.000 0.067 0.000 0.818 201 A HN 0.377 nan 8.150 nan 0.000 0.445 202 F N 0.489 120.426 119.950 -0.021 0.000 2.186 202 F HA -0.070 4.457 4.527 -0.001 0.000 0.299 202 F C 2.755 178.589 175.800 0.057 0.000 1.090 202 F CA 1.233 59.218 58.000 -0.024 0.000 1.307 202 F CB -0.486 38.441 39.000 -0.122 0.000 1.019 202 F HN 0.236 nan 8.300 nan 0.000 0.489 203 S N 0.037 115.792 115.700 0.092 0.000 2.374 203 S HA -0.228 4.241 4.470 -0.001 0.000 0.227 203 S C 2.291 176.884 174.600 -0.011 0.000 1.037 203 S CA 1.538 59.762 58.200 0.039 0.000 1.024 203 S CB -0.224 63.025 63.200 0.082 0.000 0.861 203 S HN 0.411 nan 8.310 nan 0.000 0.456 204 R N -0.836 119.676 120.500 0.020 0.000 2.081 204 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 204 R C 2.124 178.421 176.300 -0.004 0.000 1.131 204 R CA 1.655 57.765 56.100 0.017 0.000 0.960 204 R CB -0.561 29.758 30.300 0.033 0.000 0.856 204 R HN 0.532 nan 8.270 nan 0.000 0.436 205 F N 1.500 121.361 119.950 -0.148 0.000 2.134 205 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 205 F C 1.848 177.512 175.800 -0.225 0.000 1.097 205 F CA 1.425 59.328 58.000 -0.161 0.000 1.264 205 F CB -0.130 38.713 39.000 -0.262 0.000 1.001 205 F HN -0.100 nan 8.300 nan 0.000 0.479 206 L N -0.072 120.869 121.223 -0.469 0.000 2.201 206 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 206 L C 2.439 179.114 176.870 -0.326 0.000 1.105 206 L CA 1.455 55.884 54.840 -0.685 0.000 0.775 206 L CB -0.701 40.822 42.059 -0.894 0.000 0.913 206 L HN 0.268 nan 8.230 nan 0.000 0.440 207 E N 0.420 120.525 120.200 -0.159 0.000 2.072 207 E HA -0.256 4.093 4.350 -0.001 0.000 0.190 207 E C 2.147 178.677 176.600 -0.117 0.000 0.982 207 E CA 1.050 57.413 56.400 -0.061 0.000 0.803 207 E CB -0.083 29.607 29.700 -0.017 0.000 0.755 207 E HN 0.405 nan 8.360 nan 0.000 0.453 208 F N 1.321 121.092 119.950 -0.298 0.000 2.202 208 F HA -0.180 4.346 4.527 -0.001 0.000 0.301 208 F C 2.086 177.685 175.800 -0.335 0.000 1.082 208 F CA 1.838 59.638 58.000 -0.333 0.000 1.313 208 F CB -0.460 38.357 39.000 -0.305 0.000 1.024 208 F HN -0.062 nan 8.300 nan 0.000 0.495 209 T N 0.236 114.455 114.554 -0.558 0.000 2.770 209 T HA -0.146 4.203 4.350 -0.001 0.000 0.263 209 T C 1.408 175.954 174.700 -0.256 0.000 1.039 209 T CA 1.484 63.304 62.100 -0.468 0.000 1.142 209 T CB -0.376 68.260 68.868 -0.387 0.000 0.868 209 T HN 0.253 nan 8.240 nan 0.000 0.435 210 D N 1.457 121.788 120.400 -0.115 0.000 2.104 210 D HA -0.095 4.544 4.640 -0.001 0.000 0.194 210 D C 2.168 178.344 176.300 -0.208 0.000 0.994 210 D CA 0.894 54.856 54.000 -0.063 0.000 0.830 210 D CB -0.500 40.359 40.800 0.099 0.000 0.959 210 D HN 0.213 nan 8.370 nan 0.000 0.452 211 N N 0.744 119.239 118.700 -0.340 0.000 2.069 211 N HA -0.156 4.584 4.740 -0.001 0.000 0.191 211 N C 1.843 177.138 175.510 -0.359 0.000 1.031 211 N CA 0.890 53.613 53.050 -0.544 0.000 0.852 211 N CB -0.302 37.432 38.487 -1.255 0.000 1.018 211 N HN 0.431 nan 8.380 nan 0.000 0.423 212 Q N 0.247 119.863 119.800 -0.307 0.000 2.079 212 Q HA 0.011 4.350 4.340 -0.001 0.000 0.200 212 Q C 2.269 178.263 176.000 -0.011 0.000 0.974 212 Q CA 0.756 56.605 55.803 0.077 0.000 0.840 212 Q CB -0.068 28.782 28.738 0.186 0.000 0.898 212 Q HN 0.358 nan 8.270 nan 0.000 0.430 213 L N 0.516 121.598 121.223 -0.234 0.000 2.017 213 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 213 L C 2.343 179.091 176.870 -0.203 0.000 1.073 213 L CA 1.297 55.933 54.840 -0.341 0.000 0.745 213 L CB -0.350 41.419 42.059 -0.482 0.000 0.894 213 L HN 0.131 nan 8.230 nan 0.000 0.432 214 K N -0.118 120.191 120.400 -0.153 0.000 2.057 214 K HA -0.247 4.073 4.320 -0.001 0.000 0.207 214 K C 2.061 178.663 176.600 0.003 0.000 1.049 214 K CA 1.574 57.812 56.287 -0.082 0.000 0.931 214 K CB -0.127 32.336 32.500 -0.061 0.000 0.714 214 K HN 0.294 nan 8.250 nan 0.000 0.440 215 E N 1.094 121.334 120.200 0.067 0.000 2.085 215 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 215 E C 1.993 178.618 176.600 0.042 0.000 0.994 215 E CA 1.036 57.519 56.400 0.137 0.000 0.801 215 E CB 0.003 29.920 29.700 0.361 0.000 0.743 215 E HN 0.219 nan 8.360 nan 0.000 0.453 216 L N 0.224 121.441 121.223 -0.010 0.000 2.056 216 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 216 L C 2.680 179.744 176.870 0.323 0.000 1.078 216 L CA 1.078 55.959 54.840 0.069 0.000 0.749 216 L CB -0.443 41.625 42.059 0.015 0.000 0.901 216 L HN 0.217 nan 8.230 nan 0.000 0.433 217 A N -0.076 122.900 122.820 0.260 0.000 1.933 217 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 217 A C 2.428 180.081 177.584 0.116 0.000 1.175 217 A CA 2.266 54.445 52.037 0.238 0.000 0.628 217 A CB -0.839 18.208 19.000 0.078 0.000 0.814 217 A HN 0.530 nan 8.150 nan 0.000 0.444 218 T N -3.243 111.339 114.554 0.046 0.000 3.009 218 T HA 0.023 4.373 4.350 -0.001 0.000 0.258 218 T C 1.967 176.625 174.700 -0.070 0.000 1.063 218 T CA 0.887 62.985 62.100 -0.003 0.000 1.139 218 T CB -0.241 68.625 68.868 -0.004 0.000 0.890 218 T HN 0.434 nan 8.240 nan 0.000 0.471 219 R N -0.146 120.242 120.500 -0.187 0.000 2.115 219 R HA 0.065 4.404 4.340 -0.001 0.000 0.230 219 R C -0.011 175.943 176.300 -0.575 0.000 1.111 219 R CA 0.942 56.739 56.100 -0.504 0.000 0.976 219 R CB -0.032 29.691 30.300 -0.962 0.000 0.870 219 R HN 0.488 nan 8.270 nan 0.000 0.445 220 Y N -0.331 120.042 120.300 0.121 0.000 2.562 220 Y HA 0.274 4.823 4.550 -0.001 0.000 0.363 220 Y C -1.897 174.049 175.900 0.077 0.000 0.991 220 Y CA -2.698 55.492 58.100 0.150 0.000 1.121 220 Y CB 1.088 39.748 38.460 0.332 0.000 1.159 220 Y HN 0.004 nan 8.280 nan 0.000 0.651 221 P HA -0.059 nan 4.420 nan 0.000 0.242 221 P C 1.206 178.531 177.300 0.042 0.000 1.197 221 P CA 0.962 64.105 63.100 0.072 0.000 0.765 221 P CB 0.033 31.759 31.700 0.044 0.000 0.936 222 T N -3.768 110.816 114.554 0.049 0.000 3.148 222 T HA 0.057 4.406 4.350 -0.001 0.000 0.253 222 T C 0.810 175.469 174.700 -0.069 0.000 1.134 222 T CA -0.281 61.826 62.100 0.012 0.000 1.051 222 T CB -0.947 67.948 68.868 0.046 0.000 0.959 222 T HN -0.072 nan 8.240 nan 0.000 0.525 223 V N 2.329 122.131 119.914 -0.187 0.000 2.617 223 V HA 0.146 4.265 4.120 -0.001 0.000 0.304 223 V C 0.743 176.688 176.094 -0.249 0.000 1.040 223 V CA 0.269 62.291 62.300 -0.464 0.000 1.149 223 V CB 0.491 31.767 31.823 -0.911 0.000 0.914 223 V HN 0.313 nan 8.190 nan 0.000 0.487 224 K N 3.899 124.172 120.400 -0.211 0.000 2.360 224 K HA 0.310 4.629 4.320 -0.001 0.000 0.196 224 K C -0.144 176.328 176.600 -0.214 0.000 1.049 224 K CA 0.360 56.574 56.287 -0.121 0.000 1.049 224 K CB 0.276 32.775 32.500 -0.002 0.000 0.881 224 K HN 0.915 nan 8.250 nan 0.000 0.542 225 D N -0.904 119.295 120.400 -0.335 0.000 2.836 225 D HA 0.271 4.911 4.640 -0.001 0.000 0.215 225 D C -1.647 174.545 176.300 -0.180 0.000 1.255 225 D CA -0.496 53.361 54.000 -0.239 0.000 0.822 225 D CB 0.905 41.315 40.800 -0.649 0.000 1.656 225 D HN -0.253 nan 8.370 nan 0.000 0.511 226 F N 2.751 122.728 119.950 0.046 0.000 2.426 226 F HA 0.467 4.993 4.527 -0.001 0.000 0.348 226 F C -0.662 175.242 175.800 0.173 0.000 1.124 226 F CA -0.664 57.362 58.000 0.044 0.000 1.008 226 F CB 1.393 40.333 39.000 -0.099 0.000 1.139 226 F HN 0.353 nan 8.300 nan 0.000 0.452 227 W N 6.493 127.863 121.300 0.117 0.000 2.299 227 W HA 0.541 5.201 4.660 -0.001 0.000 0.319 227 W C -1.458 175.048 176.519 -0.021 0.000 1.008 227 W CA -1.017 56.445 57.345 0.195 0.000 1.384 227 W CB 0.510 30.173 29.460 0.338 0.000 1.220 227 W HN 0.287 nan 8.180 nan 0.000 0.402 228 F N 4.927 124.796 119.950 -0.135 0.000 2.412 228 F HA 0.209 4.736 4.527 -0.001 0.000 0.348 228 F C 0.771 176.293 175.800 -0.464 0.000 1.102 228 F CA 0.387 58.277 58.000 -0.182 0.000 1.196 228 F CB 0.712 39.622 39.000 -0.149 0.000 1.144 228 F HN 0.188 nan 8.300 nan 0.000 0.541 229 D N 0.299 120.562 120.400 -0.228 0.000 2.531 229 D HA 0.447 5.087 4.640 -0.001 0.000 0.244 229 D C 0.203 176.359 176.300 -0.239 0.000 1.090 229 D CA -0.075 53.808 54.000 -0.195 0.000 0.989 229 D CB 1.881 42.639 40.800 -0.070 0.000 1.433 229 D HN 0.685 nan 8.370 nan 0.000 0.492 230 G N 0.627 109.130 108.800 -0.495 0.000 2.338 230 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.296 230 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.296 230 G C 0.486 174.839 174.900 -0.912 0.000 1.040 230 G CA 1.028 45.364 45.100 -1.273 0.000 1.004 230 G HN 0.709 nan 8.290 nan 0.000 0.509 231 T N -3.812 110.355 114.554 -0.645 0.000 3.228 231 T HA 0.348 4.697 4.350 -0.001 0.000 0.278 231 T C 1.315 175.924 174.700 -0.152 0.000 1.014 231 T CA 0.534 62.466 62.100 -0.281 0.000 0.904 231 T CB -0.380 68.418 68.868 -0.117 0.000 1.110 231 T HN 0.903 nan 8.240 nan 0.000 0.541 232 W N 0.281 121.619 121.300 0.062 0.000 2.942 232 W HA 0.463 5.122 4.660 -0.001 0.000 0.263 232 W C -0.441 176.120 176.519 0.069 0.000 1.296 232 W CA -0.835 56.550 57.345 0.066 0.000 1.504 232 W CB -0.450 29.069 29.460 0.098 0.000 1.096 232 W HN -0.065 nan 8.180 nan 0.000 0.639 233 D N 1.160 121.611 120.400 0.084 0.000 2.419 233 D HA 0.094 4.733 4.640 -0.001 0.000 0.236 233 D C 1.572 177.894 176.300 0.038 0.000 1.165 233 D CA 0.972 55.059 54.000 0.145 0.000 0.882 233 D CB 1.314 42.146 40.800 0.054 0.000 1.201 233 D HN 0.112 nan 8.370 nan 0.000 0.443 234 A N 1.687 124.521 122.820 0.023 0.000 2.019 234 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 234 A C 2.108 179.601 177.584 -0.152 0.000 1.164 234 A CA 1.920 53.936 52.037 -0.035 0.000 0.644 234 A CB -0.513 18.474 19.000 -0.021 0.000 0.805 234 A HN 0.577 nan 8.150 nan 0.000 0.449 235 S N -0.060 115.445 115.700 -0.325 0.000 2.359 235 S HA -0.162 4.307 4.470 -0.001 0.000 0.224 235 S C 1.733 176.083 174.600 -0.417 0.000 1.035 235 S CA 1.562 59.367 58.200 -0.659 0.000 1.018 235 S CB -1.112 61.263 63.200 -1.374 0.000 0.876 235 S HN 0.288 nan 8.310 nan 0.000 0.448 236 V N 2.616 122.412 119.914 -0.197 0.000 2.358 236 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 236 V C 2.658 178.750 176.094 -0.003 0.000 1.047 236 V CA 1.942 64.249 62.300 0.011 0.000 1.035 236 V CB -0.809 31.037 31.823 0.038 0.000 0.658 236 V HN 0.475 nan 8.190 nan 0.000 0.452 237 K N 0.303 120.693 120.400 -0.017 0.000 2.103 237 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 237 K C 2.006 178.614 176.600 0.014 0.000 1.048 237 K CA 1.479 57.769 56.287 0.006 0.000 0.930 237 K CB -0.227 32.286 32.500 0.022 0.000 0.716 237 K HN 0.410 nan 8.250 nan 0.000 0.444 238 K N 0.423 120.821 120.400 -0.003 0.000 2.525 238 K HA 0.022 4.341 4.320 -0.001 0.000 0.192 238 K C 0.385 177.050 176.600 0.109 0.000 1.029 238 K CA 0.333 56.641 56.287 0.035 0.000 1.029 238 K CB 0.180 32.676 32.500 -0.007 0.000 0.814 238 K HN 0.117 nan 8.250 nan 0.000 0.503 239 N N 0.146 118.896 118.700 0.083 0.000 2.610 239 N HA 0.055 4.794 4.740 -0.001 0.000 0.307 239 N C 0.560 175.951 175.510 -0.198 0.000 1.813 239 N CA -0.018 53.076 53.050 0.074 0.000 0.901 239 N CB 1.524 40.083 38.487 0.119 0.000 1.354 239 N HN 0.159 nan 8.380 nan 0.000 0.491 240 G N 0.609 109.361 108.800 -0.081 0.000 2.448 240 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 240 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 240 G C 1.434 176.078 174.900 -0.428 0.000 1.127 240 G CA 0.339 45.342 45.100 -0.162 0.000 0.766 240 G HN 0.599 nan 8.290 nan 0.000 0.552 241 W N -0.006 120.902 121.300 -0.653 0.000 2.338 241 W HA -0.124 4.535 4.660 -0.001 0.000 0.304 241 W C 1.980 178.243 176.519 -0.427 0.000 1.212 241 W CA 0.773 57.429 57.345 -1.148 0.000 1.264 241 W CB -1.163 27.778 29.460 -0.865 0.000 1.142 241 W HN 0.284 nan 8.180 nan 0.000 0.512 242 W N 3.823 124.052 121.300 -1.784 0.000 2.358 242 W HA -0.213 4.447 4.660 -0.001 0.000 0.303 242 W C 3.062 179.163 176.519 -0.697 0.000 1.208 242 W CA 3.813 60.238 57.345 -1.533 0.000 1.274 242 W CB -0.657 27.872 29.460 -1.552 0.000 1.138 242 W HN 0.007 nan 8.180 nan 0.000 0.515 243 T N -1.103 113.053 114.554 -0.663 0.000 2.746 243 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 243 T C 1.933 176.201 174.700 -0.721 0.000 1.039 243 T CA 2.121 63.766 62.100 -0.759 0.000 1.142 243 T CB -1.059 67.560 68.868 -0.415 0.000 0.866 243 T HN 0.166 nan 8.240 nan 0.000 0.444 244 A N 1.529 124.065 122.820 -0.472 0.000 1.933 244 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 244 A C 2.229 179.619 177.584 -0.323 0.000 1.175 244 A CA 2.129 53.991 52.037 -0.293 0.000 0.628 244 A CB -1.288 17.692 19.000 -0.033 0.000 0.814 244 A HN 0.882 nan 8.150 nan 0.000 0.444 245 H N -0.033 118.762 119.070 -0.458 0.000 2.389 245 H HA 0.111 4.667 4.556 -0.001 0.000 0.299 245 H C 2.004 176.978 175.328 -0.588 0.000 1.081 245 H CA 1.797 57.601 56.048 -0.406 0.000 1.345 245 H CB -0.324 29.265 29.762 -0.290 0.000 1.393 245 H HN 0.346 nan 8.280 nan 0.000 0.520 246 A N 0.843 122.889 122.820 -1.291 0.000 1.858 246 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 246 A C 2.406 179.469 177.584 -0.869 0.000 1.190 246 A CA 1.754 52.995 52.037 -1.327 0.000 0.617 246 A CB -0.906 17.042 19.000 -1.753 0.000 0.827 246 A HN 0.700 nan 8.150 nan 0.000 0.443 247 E N -0.956 118.810 120.200 -0.723 0.000 2.049 247 E HA -0.341 4.008 4.350 -0.001 0.000 0.198 247 E C 2.241 178.625 176.600 -0.360 0.000 1.007 247 E CA 1.832 57.951 56.400 -0.469 0.000 0.809 247 E CB -0.171 29.301 29.700 -0.381 0.000 0.749 247 E HN 0.572 nan 8.360 nan 0.000 0.450 248 Q N 0.637 120.236 119.800 -0.335 0.000 2.050 248 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 248 Q C 2.148 178.007 176.000 -0.236 0.000 0.980 248 Q CA 2.204 57.873 55.803 -0.224 0.000 0.840 248 Q CB -0.468 28.182 28.738 -0.147 0.000 0.898 248 Q HN 0.446 nan 8.270 nan 0.000 0.424 249 M N -0.847 118.547 119.600 -0.343 0.000 2.106 249 M HA -0.191 4.288 4.480 -0.001 0.000 0.259 249 M C 1.600 177.732 176.300 -0.280 0.000 1.068 249 M CA 1.580 56.691 55.300 -0.315 0.000 1.100 249 M CB -0.063 32.234 32.600 -0.505 0.000 1.351 249 M HN 0.367 nan 8.290 nan 0.000 0.404 250 L N -0.245 120.769 121.223 -0.348 0.000 2.179 250 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 250 L C 2.354 179.112 176.870 -0.186 0.000 1.096 250 L CA 0.978 55.623 54.840 -0.324 0.000 0.779 250 L CB -0.418 41.344 42.059 -0.496 0.000 0.922 250 L HN 0.263 nan 8.230 nan 0.000 0.443 251 K N -0.028 120.272 120.400 -0.166 0.000 2.211 251 K HA -0.155 4.164 4.320 -0.001 0.000 0.203 251 K C 1.873 178.425 176.600 -0.079 0.000 1.050 251 K CA 1.077 57.302 56.287 -0.102 0.000 0.945 251 K CB 0.038 32.476 32.500 -0.103 0.000 0.732 251 K HN 0.375 nan 8.250 nan 0.000 0.451 252 E N 0.702 120.847 120.200 -0.092 0.000 2.072 252 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 252 E C 1.930 178.496 176.600 -0.055 0.000 0.982 252 E CA 0.713 57.073 56.400 -0.066 0.000 0.803 252 E CB 0.065 29.725 29.700 -0.067 0.000 0.755 252 E HN 0.205 nan 8.360 nan 0.000 0.453 253 L N 0.483 121.664 121.223 -0.071 0.000 2.217 253 L HA -0.025 4.314 4.340 -0.001 0.000 0.211 253 L C 0.366 177.223 176.870 -0.022 0.000 1.107 253 L CA 0.419 55.230 54.840 -0.049 0.000 0.783 253 L CB 0.460 42.478 42.059 -0.070 0.000 0.919 253 L HN -0.072 nan 8.230 nan 0.000 0.442 254 V N 0.189 120.091 119.914 -0.020 0.000 2.380 254 V HA 0.279 4.398 4.120 -0.001 0.000 0.272 254 V C -2.381 173.712 176.094 -0.002 0.000 1.011 254 V CA -1.514 60.791 62.300 0.009 0.000 0.826 254 V CB 0.964 32.820 31.823 0.055 0.000 1.040 254 V HN -0.068 nan 8.190 nan 0.000 0.441 255 P HA 0.218 nan 4.420 nan 0.000 0.264 255 P C 1.159 178.456 177.300 -0.006 0.000 1.193 255 P CA 1.576 64.671 63.100 -0.008 0.000 0.763 255 P CB 0.741 32.438 31.700 -0.005 0.000 0.810 256 G N 1.705 110.498 108.800 -0.011 0.000 2.205 256 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.261 256 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.261 256 G C 0.337 175.229 174.900 -0.014 0.000 0.980 256 G CA -0.014 45.079 45.100 -0.011 0.000 0.632 256 G HN 0.653 nan 8.290 nan 0.000 0.533 257 V N 1.451 121.362 119.914 -0.006 0.000 2.788 257 V HA 0.444 4.563 4.120 -0.001 0.000 0.307 257 V C 1.087 177.176 176.094 -0.008 0.000 1.069 257 V CA 0.768 63.073 62.300 0.009 0.000 1.173 257 V CB 0.948 32.815 31.823 0.073 0.000 0.925 257 V HN 1.528 nan 8.190 nan 0.000 0.492 258 A N 7.913 130.722 122.820 -0.018 0.000 2.316 258 A HA 0.729 5.048 4.320 -0.001 0.000 0.284 258 A C -0.539 177.104 177.584 0.099 0.000 1.115 258 A CA -0.550 51.472 52.037 -0.024 0.000 0.812 258 A CB 0.469 19.349 19.000 -0.199 0.000 1.064 258 A HN 0.676 nan 8.150 nan 0.000 0.489 259 I N 2.775 123.366 120.570 0.034 0.000 2.533 259 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 259 I C -0.565 175.357 176.117 -0.326 0.000 1.056 259 I CA -0.756 60.539 61.300 -0.008 0.000 1.057 259 I CB 1.780 39.734 38.000 -0.076 0.000 1.240 259 I HN 0.894 nan 8.210 nan 0.000 0.423 260 N N 3.601 122.061 118.700 -0.402 0.000 2.483 260 N HA 0.064 4.803 4.740 -0.001 0.000 0.269 260 N C 0.813 175.994 175.510 -0.548 0.000 1.209 260 N CA -0.255 52.269 53.050 -0.877 0.000 0.969 260 N CB 1.107 39.218 38.487 -0.625 0.000 1.173 260 N HN 0.584 nan 8.380 nan 0.000 0.475 261 S N 1.022 116.429 115.700 -0.489 0.000 2.419 261 S HA -0.187 4.283 4.470 -0.001 0.000 0.233 261 S C 1.676 175.975 174.600 -0.503 0.000 1.016 261 S CA 0.640 58.619 58.200 -0.368 0.000 0.974 261 S CB -0.365 62.715 63.200 -0.201 0.000 0.786 261 S HN 0.717 nan 8.310 nan 0.000 0.492 262 R N 0.476 120.669 120.500 -0.511 0.000 2.159 262 R HA -0.034 4.305 4.340 -0.001 0.000 0.237 262 R C 2.222 178.251 176.300 -0.451 0.000 1.131 262 R CA 1.155 56.874 56.100 -0.635 0.000 0.982 262 R CB -0.490 29.560 30.300 -0.418 0.000 0.868 262 R HN 0.496 nan 8.270 nan 0.000 0.453 263 L N 0.867 121.855 121.223 -0.392 0.000 2.079 263 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 263 L C 0.265 176.895 176.870 -0.400 0.000 1.081 263 L CA 1.686 56.265 54.840 -0.434 0.000 0.752 263 L CB -0.093 41.554 42.059 -0.687 0.000 0.896 263 L HN -0.007 nan 8.230 nan 0.000 0.433 264 R N 0.651 120.918 120.500 -0.387 0.000 2.265 264 R HA 0.619 4.958 4.340 -0.001 0.000 0.319 264 R C -0.584 175.584 176.300 -0.220 0.000 1.006 264 R CA 0.246 56.156 56.100 -0.316 0.000 0.880 264 R CB 1.139 31.257 30.300 -0.304 0.000 1.077 264 R HN 0.291 nan 8.270 nan 0.000 0.454 265 A N 2.746 125.473 122.820 -0.155 0.000 2.350 265 A HA 0.386 4.706 4.320 -0.001 0.000 0.324 265 A C -0.297 177.270 177.584 -0.028 0.000 1.118 265 A CA -0.852 51.142 52.037 -0.072 0.000 0.783 265 A CB 1.136 20.113 19.000 -0.038 0.000 1.236 265 A HN 0.747 nan 8.150 nan 0.000 0.457 266 D N 0.610 121.025 120.400 0.024 0.000 2.469 266 D HA 0.154 4.793 4.640 -0.001 0.000 0.278 266 D C -0.063 176.322 176.300 0.141 0.000 1.231 266 D CA -0.139 53.916 54.000 0.092 0.000 1.075 266 D CB 0.077 40.919 40.800 0.070 0.000 1.121 266 D HN 0.330 nan 8.370 nan 0.000 0.571 267 D N -0.829 119.691 120.400 0.201 0.000 2.144 267 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 267 D C 1.344 177.726 176.300 0.137 0.000 0.984 267 D CA 1.197 55.334 54.000 0.229 0.000 0.834 267 D CB -0.062 40.848 40.800 0.183 0.000 0.955 267 D HN 0.273 nan 8.370 nan 0.000 0.465 268 K N -0.462 119.994 120.400 0.094 0.000 2.444 268 K HA 0.246 4.565 4.320 -0.001 0.000 0.193 268 K C 1.382 178.018 176.600 0.060 0.000 1.024 268 K CA 0.585 56.913 56.287 0.068 0.000 1.077 268 K CB 0.366 32.897 32.500 0.052 0.000 0.833 268 K HN 0.239 nan 8.250 nan 0.000 0.517 269 G N 1.415 110.253 108.800 0.063 0.000 2.157 269 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 269 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 269 G C -0.209 174.719 174.900 0.046 0.000 0.979 269 G CA -0.094 45.035 45.100 0.049 0.000 0.650 269 G HN 0.191 nan 8.290 nan 0.000 0.529 270 K N 1.048 121.477 120.400 0.049 0.000 2.322 270 K HA 0.608 4.927 4.320 -0.001 0.000 0.283 270 K C 0.993 177.623 176.600 0.049 0.000 1.042 270 K CA 0.026 56.347 56.287 0.056 0.000 0.958 270 K CB 0.474 33.011 32.500 0.060 0.000 0.984 270 K HN 0.465 nan 8.250 nan 0.000 0.473 271 R N 1.626 122.167 120.500 0.069 0.000 2.674 271 R HA 0.358 4.697 4.340 -0.001 0.000 0.266 271 R C 0.454 176.822 176.300 0.112 0.000 1.016 271 R CA -0.757 55.362 56.100 0.030 0.000 1.062 271 R CB 1.015 31.333 30.300 0.030 0.000 1.142 271 R HN 0.779 nan 8.270 nan 0.000 0.517 272 H N -0.301 118.736 119.070 -0.055 0.000 5.009 272 H HA -0.270 4.285 4.556 -0.001 0.000 0.059 272 H C -0.358 174.787 175.328 -0.306 0.000 0.567 272 H CA 2.227 58.179 56.048 -0.160 0.000 0.993 272 H CB -0.932 28.813 29.762 -0.027 0.000 0.557 272 H HN 0.384 nan 8.280 nan 0.000 0.791 273 F N 2.903 122.852 119.950 -0.002 0.000 2.469 273 F HA 0.286 4.812 4.527 -0.001 0.000 0.332 273 F C 0.775 176.546 175.800 -0.049 0.000 1.103 273 F CA -0.598 57.352 58.000 -0.083 0.000 0.979 273 F CB 1.293 40.216 39.000 -0.128 0.000 1.137 273 F HN 0.179 nan 8.300 nan 0.000 0.463 274 D N 0.110 120.570 120.400 0.100 0.000 2.414 274 D HA 0.082 4.721 4.640 -0.001 0.000 0.259 274 D C 0.841 177.183 176.300 0.070 0.000 1.269 274 D CA -0.450 53.587 54.000 0.062 0.000 1.028 274 D CB 0.296 41.113 40.800 0.028 0.000 1.093 274 D HN 0.322 nan 8.370 nan 0.000 0.545 275 S N -1.040 114.689 115.700 0.050 0.000 2.507 275 S HA -0.058 4.412 4.470 -0.001 0.000 0.235 275 S C 0.819 175.438 174.600 0.033 0.000 0.988 275 S CA 0.218 58.442 58.200 0.040 0.000 0.944 275 S CB -0.432 62.789 63.200 0.035 0.000 0.762 275 S HN 0.417 nan 8.310 nan 0.000 0.526 276 N N 0.585 119.307 118.700 0.036 0.000 2.235 276 N HA 0.183 4.923 4.740 -0.001 0.000 0.209 276 N C 1.050 176.586 175.510 0.044 0.000 1.122 276 N CA 0.583 53.653 53.050 0.033 0.000 0.845 276 N CB 0.742 39.245 38.487 0.028 0.000 1.004 276 N HN 0.435 nan 8.380 nan 0.000 0.499 277 G N 1.192 110.027 108.800 0.058 0.000 2.143 277 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.248 277 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.248 277 G C 0.072 175.065 174.900 0.155 0.000 0.991 277 G CA -0.202 44.939 45.100 0.068 0.000 0.689 277 G HN 0.302 nan 8.290 nan 0.000 0.522 278 R N -0.459 120.123 120.500 0.137 0.000 2.312 278 R HA 0.506 4.846 4.340 -0.001 0.000 0.311 278 R C 0.368 176.671 176.300 0.005 0.000 1.004 278 R CA -0.981 55.180 56.100 0.101 0.000 0.902 278 R CB 1.230 31.556 30.300 0.043 0.000 1.073 278 R HN 0.219 nan 8.270 nan 0.000 0.457 279 L N 4.195 125.312 121.223 -0.178 0.000 2.559 279 L HA 0.046 4.386 4.340 -0.001 0.000 0.274 279 L C -0.345 176.296 176.870 -0.381 0.000 1.205 279 L CA 1.204 55.645 54.840 -0.666 0.000 0.907 279 L CB 0.244 41.836 42.059 -0.779 0.000 1.153 279 L HN 0.564 nan 8.230 nan 0.000 0.490 280 M N 4.401 123.768 119.600 -0.389 0.000 2.359 280 M HA 0.580 5.059 4.480 -0.001 0.000 0.322 280 M C 0.933 177.050 176.300 -0.304 0.000 1.166 280 M CA 0.253 55.392 55.300 -0.269 0.000 1.067 280 M CB 1.219 33.686 32.600 -0.221 0.000 1.523 280 M HN 0.915 nan 8.290 nan 0.000 0.467 281 G N 1.381 110.028 108.800 -0.255 0.000 2.750 281 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.228 281 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.228 281 G C -0.332 174.438 174.900 -0.216 0.000 1.367 281 G CA -0.189 44.750 45.100 -0.268 0.000 0.871 281 G HN 0.790 nan 8.290 nan 0.000 0.560 282 D N -0.378 119.895 120.400 -0.211 0.000 2.367 282 D HA 0.256 4.895 4.640 -0.001 0.000 0.207 282 D C 0.593 176.932 176.300 0.065 0.000 1.034 282 D CA 1.967 55.922 54.000 -0.075 0.000 0.861 282 D CB 0.356 41.129 40.800 -0.046 0.000 0.943 282 D HN 0.692 nan 8.370 nan 0.000 0.515 283 Y N -1.503 118.768 120.300 -0.047 0.000 2.521 283 Y HA 0.361 4.910 4.550 -0.001 0.000 0.326 283 Y C -0.834 175.158 175.900 0.154 0.000 1.176 283 Y CA -1.300 56.861 58.100 0.100 0.000 1.079 283 Y CB 0.745 39.274 38.460 0.115 0.000 1.341 283 Y HN -0.381 nan 8.280 nan 0.000 0.456 284 E N 1.891 122.332 120.200 0.403 0.000 2.338 284 E HA 0.357 4.706 4.350 -0.001 0.000 0.272 284 E C -0.379 176.587 176.600 0.610 0.000 1.029 284 E CA 0.561 57.143 56.400 0.303 0.000 0.872 284 E CB 1.303 31.165 29.700 0.269 0.000 1.015 284 E HN 0.852 nan 8.360 nan 0.000 0.417 285 S N 1.685 117.662 115.700 0.462 0.000 2.941 285 S HA 0.289 4.759 4.470 -0.001 0.000 0.248 285 S C 0.644 175.555 174.600 0.519 0.000 0.962 285 S CA -0.193 58.388 58.200 0.636 0.000 1.092 285 S CB 0.328 63.843 63.200 0.524 0.000 1.113 285 S HN 0.429 nan 8.310 nan 0.000 0.512 286 G N 0.208 109.146 108.800 0.229 0.000 3.159 286 G HA2 0.233 4.192 3.960 -0.001 0.000 0.232 286 G HA3 0.233 4.192 3.960 -0.001 0.000 0.232 286 G C -0.240 174.669 174.900 0.015 0.000 1.116 286 G CA -0.269 44.826 45.100 -0.009 0.000 0.767 286 G HN 0.555 nan 8.290 nan 0.000 0.547 287 Y N 1.401 121.908 120.300 0.345 0.000 2.691 287 Y HA 0.359 4.909 4.550 -0.001 0.000 0.338 287 Y C 0.360 176.492 175.900 0.387 0.000 1.148 287 Y CA -0.398 57.890 58.100 0.313 0.000 1.430 287 Y CB 0.629 39.287 38.460 0.330 0.000 1.303 287 Y HN 0.085 nan 8.280 nan 0.000 0.499 288 E N 3.868 124.342 120.200 0.456 0.000 2.186 288 E HA 0.329 4.678 4.350 -0.001 0.000 0.255 288 E C -0.095 176.748 176.600 0.405 0.000 0.881 288 E CA -0.546 56.155 56.400 0.502 0.000 0.752 288 E CB 0.378 30.381 29.700 0.504 0.000 1.176 288 E HN 0.667 nan 8.360 nan 0.000 0.421 289 R N 1.674 122.391 120.500 0.362 0.000 3.953 289 R HA -0.230 4.110 4.340 -0.001 0.000 0.340 289 R C -0.023 176.369 176.300 0.154 0.000 1.195 289 R CA 1.539 57.754 56.100 0.191 0.000 0.929 289 R CB -1.780 28.608 30.300 0.147 0.000 1.402 289 R HN 0.702 nan 8.270 nan 0.000 0.540 290 R N -0.378 120.253 120.500 0.219 0.000 2.781 290 R HA 0.787 5.126 4.340 -0.001 0.000 0.269 290 R C -1.182 175.250 176.300 0.220 0.000 1.025 290 R CA -1.100 55.116 56.100 0.193 0.000 0.914 290 R CB 1.591 32.017 30.300 0.210 0.000 1.236 290 R HN 0.007 nan 8.270 nan 0.000 0.465 291 L N 0.797 122.063 121.223 0.072 0.000 2.424 291 L HA 0.566 4.906 4.340 -0.001 0.000 0.258 291 L C -2.412 174.274 176.870 -0.307 0.000 0.995 291 L CA -2.395 52.301 54.840 -0.241 0.000 0.821 291 L CB 3.150 44.919 42.059 -0.483 0.000 1.383 291 L HN 0.653 nan 8.230 nan 0.000 0.410 292 P HA 0.015 nan 4.420 nan 0.000 0.271 292 P C -1.108 176.188 177.300 -0.005 0.000 1.216 292 P CA -0.155 62.714 63.100 -0.384 0.000 0.776 292 P CB 0.790 32.091 31.700 -0.666 0.000 0.881 293 D N 3.674 124.092 120.400 0.030 0.000 2.383 293 D HA 0.023 4.662 4.640 -0.001 0.000 0.252 293 D C -1.344 174.984 176.300 0.047 0.000 1.166 293 D CA -1.541 52.499 54.000 0.067 0.000 0.879 293 D CB 1.015 41.834 40.800 0.031 0.000 1.164 293 D HN 0.171 nan 8.370 nan 0.000 0.462 294 P HA -0.052 nan 4.420 nan 0.000 0.233 294 P C 1.211 178.527 177.300 0.027 0.000 1.167 294 P CA 0.275 63.395 63.100 0.034 0.000 0.770 294 P CB 0.585 32.264 31.700 -0.034 0.000 0.837 295 V N -0.106 119.810 119.914 0.003 0.000 2.788 295 V HA 0.080 4.200 4.120 -0.001 0.000 0.241 295 V C 2.100 178.194 176.094 0.000 0.000 1.083 295 V CA 1.340 63.643 62.300 0.006 0.000 1.103 295 V CB -0.431 31.386 31.823 -0.010 0.000 0.800 295 V HN 0.050 nan 8.190 nan 0.000 0.476 296 K N -0.251 120.145 120.400 -0.006 0.000 2.361 296 K HA 0.115 4.434 4.320 -0.001 0.000 0.194 296 K C 0.052 176.639 176.600 -0.021 0.000 1.032 296 K CA 0.410 56.691 56.287 -0.009 0.000 1.048 296 K CB 0.363 32.861 32.500 -0.003 0.000 0.842 296 K HN 0.316 nan 8.250 nan 0.000 0.526 297 D N 0.997 121.374 120.400 -0.038 0.000 2.891 297 D HA 0.113 4.753 4.640 -0.001 0.000 0.312 297 D C 0.907 177.117 176.300 -0.149 0.000 1.354 297 D CA 0.012 53.971 54.000 -0.068 0.000 0.838 297 D CB 0.517 41.285 40.800 -0.054 0.000 1.117 297 D HN 0.042 nan 8.370 nan 0.000 0.473 298 L N 0.606 121.741 121.223 -0.147 0.000 2.362 298 L HA -0.139 4.200 4.340 -0.001 0.000 0.219 298 L C 2.456 179.127 176.870 -0.331 0.000 1.134 298 L CA 0.802 55.494 54.840 -0.247 0.000 0.807 298 L CB -0.255 41.697 42.059 -0.178 0.000 0.927 298 L HN 0.085 nan 8.230 nan 0.000 0.447 299 K N 0.517 120.758 120.400 -0.265 0.000 2.173 299 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 299 K C 1.794 177.872 176.600 -0.869 0.000 1.046 299 K CA 1.951 58.022 56.287 -0.359 0.000 0.929 299 K CB -1.038 31.383 32.500 -0.133 0.000 0.720 299 K HN 0.337 nan 8.250 nan 0.000 0.453 300 V N 0.485 119.925 119.914 -0.791 0.000 2.720 300 V HA -0.206 3.913 4.120 -0.001 0.000 0.256 300 V C 2.387 177.911 176.094 -0.950 0.000 1.082 300 V CA 1.986 63.606 62.300 -1.133 0.000 1.101 300 V CB -1.464 29.824 31.823 -0.892 0.000 0.693 300 V HN 0.596 nan 8.190 nan 0.000 0.479 301 T N -1.807 112.391 114.554 -0.593 0.000 3.051 301 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 301 T C 1.690 176.239 174.700 -0.251 0.000 1.127 301 T CA 1.526 63.427 62.100 -0.333 0.000 1.107 301 T CB -0.556 67.997 68.868 -0.526 0.000 0.898 301 T HN 0.678 nan 8.240 nan 0.000 0.517 302 Q N 0.030 119.557 119.800 -0.455 0.000 2.432 302 Q HA 0.191 4.530 4.340 -0.001 0.000 0.205 302 Q C -0.173 175.912 176.000 0.141 0.000 0.945 302 Q CA 0.129 55.850 55.803 -0.137 0.000 0.924 302 Q CB 0.072 28.778 28.738 -0.054 0.000 1.016 302 Q HN 0.931 nan 8.270 nan 0.000 0.503 303 W N -1.252 120.189 121.300 0.236 0.000 3.083 303 W HA 0.497 5.157 4.660 -0.001 0.000 0.333 303 W C -1.179 175.572 176.519 0.387 0.000 1.217 303 W CA -1.270 56.233 57.345 0.263 0.000 1.170 303 W CB 0.476 30.082 29.460 0.243 0.000 1.437 303 W HN -0.333 nan 8.180 nan 0.000 0.557 304 D N 2.178 122.946 120.400 0.614 0.000 2.382 304 D HA 0.178 4.817 4.640 -0.001 0.000 0.245 304 D C -0.108 176.685 176.300 0.822 0.000 1.120 304 D CA 0.801 55.117 54.000 0.527 0.000 0.890 304 D CB 0.564 41.567 40.800 0.337 0.000 1.201 304 D HN 0.565 nan 8.370 nan 0.000 0.433 305 W N 0.752 122.347 121.300 0.492 0.000 3.066 305 W HA 0.523 5.182 4.660 -0.001 0.000 0.330 305 W C -1.453 175.360 176.519 0.490 0.000 1.253 305 W CA -0.880 56.814 57.345 0.582 0.000 1.187 305 W CB 0.977 30.819 29.460 0.637 0.000 1.434 305 W HN 0.307 nan 8.180 nan 0.000 0.572 306 E N 1.470 122.109 120.200 0.732 0.000 2.278 306 E HA 0.581 4.930 4.350 -0.001 0.000 0.272 306 E C -1.437 175.567 176.600 0.673 0.000 0.890 306 E CA -0.479 56.194 56.400 0.453 0.000 0.770 306 E CB 2.318 32.294 29.700 0.460 0.000 1.212 306 E HN 0.669 nan 8.360 nan 0.000 0.415 307 A N 2.542 125.650 122.820 0.479 0.000 2.295 307 A HA 0.701 5.020 4.320 -0.001 0.000 0.318 307 A C -0.225 177.606 177.584 0.412 0.000 1.134 307 A CA -0.532 51.829 52.037 0.539 0.000 0.827 307 A CB 0.462 19.739 19.000 0.461 0.000 1.136 307 A HN 0.773 nan 8.150 nan 0.000 0.493 308 C N 0.679 120.278 119.300 0.499 0.000 2.707 308 C HA 0.946 5.406 4.460 -0.001 0.000 0.313 308 C C -0.355 174.932 174.990 0.495 0.000 1.209 308 C CA -0.833 58.502 59.018 0.528 0.000 1.635 308 C CB 0.292 28.470 27.740 0.730 0.000 2.206 308 C HN 1.126 nan 8.230 nan 0.000 0.485 309 M N 1.256 121.068 119.600 0.353 0.000 2.520 309 M HA 0.712 5.192 4.480 -0.001 0.000 0.283 309 M C -0.491 175.632 176.300 -0.295 0.000 1.237 309 M CA -0.177 55.147 55.300 0.041 0.000 0.885 309 M CB 2.091 34.687 32.600 -0.006 0.000 1.727 309 M HN 0.839 nan 8.290 nan 0.000 0.468 310 T N -0.872 113.324 114.554 -0.596 0.000 2.943 310 T HA 0.604 4.953 4.350 -0.001 0.000 0.284 310 T C 0.798 175.192 174.700 -0.510 0.000 1.015 310 T CA -0.875 60.780 62.100 -0.742 0.000 1.042 310 T CB 1.489 69.721 68.868 -1.060 0.000 1.055 310 T HN 0.726 nan 8.240 nan 0.000 0.500 311 I N 0.650 120.891 120.570 -0.547 0.000 2.235 311 I HA 0.120 4.290 4.170 -0.001 0.000 0.241 311 I C -1.485 174.238 176.117 -0.656 0.000 1.085 311 I CA -0.330 60.649 61.300 -0.535 0.000 1.378 311 I CB -0.954 36.759 38.000 -0.479 0.000 1.076 311 I HN 0.452 nan 8.210 nan 0.000 0.415 312 P HA -0.021 nan 4.420 nan 0.000 0.293 312 P C 0.502 177.502 177.300 -0.500 0.000 1.298 312 P CA 0.059 62.688 63.100 -0.784 0.000 0.757 312 P CB 0.426 31.499 31.700 -1.046 0.000 1.262 313 E N -0.180 119.802 120.200 -0.363 0.000 2.077 313 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 313 E C 0.417 176.850 176.600 -0.278 0.000 0.989 313 E CA 1.604 57.860 56.400 -0.240 0.000 0.800 313 E CB -0.247 29.358 29.700 -0.157 0.000 0.746 313 E HN 0.272 nan 8.360 nan 0.000 0.452 314 N N 0.149 118.654 118.700 -0.325 0.000 2.805 314 N HA 0.043 4.782 4.740 -0.001 0.000 0.216 314 N C -2.037 173.310 175.510 -0.271 0.000 1.447 314 N CA -0.265 52.611 53.050 -0.291 0.000 0.785 314 N CB 0.339 38.763 38.487 -0.105 0.000 1.458 314 N HN -0.012 nan 8.380 nan 0.000 0.547 315 Q N 0.747 120.285 119.800 -0.436 0.000 2.310 315 Q HA 0.297 4.637 4.340 -0.001 0.000 0.270 315 Q C 0.011 175.783 176.000 -0.380 0.000 1.025 315 Q CA -0.361 55.296 55.803 -0.242 0.000 0.772 315 Q CB 1.343 29.991 28.738 -0.150 0.000 1.253 315 Q HN 0.447 nan 8.270 nan 0.000 0.450 316 W N 1.738 122.948 121.300 -0.149 0.000 2.846 316 W HA 0.242 4.901 4.660 -0.001 0.000 0.273 316 W C 1.366 177.779 176.519 -0.176 0.000 1.081 316 W CA 0.322 57.427 57.345 -0.400 0.000 1.692 316 W CB -0.115 28.785 29.460 -0.933 0.000 1.106 316 W HN 0.665 nan 8.180 nan 0.000 0.577 317 G N -0.063 108.798 108.800 0.101 0.000 2.594 317 G HA2 0.023 3.983 3.960 -0.001 0.000 0.243 317 G HA3 0.023 3.983 3.960 -0.001 0.000 0.243 317 G C -1.286 173.895 174.900 0.469 0.000 1.229 317 G CA -0.546 44.736 45.100 0.304 0.000 0.843 317 G HN 0.065 nan 8.290 nan 0.000 0.578 318 Y N 1.591 122.184 120.300 0.487 0.000 2.721 318 Y HA 0.099 4.649 4.550 -0.001 0.000 0.329 318 Y C 0.471 176.612 175.900 0.402 0.000 1.211 318 Y CA 0.380 58.714 58.100 0.390 0.000 1.512 318 Y CB 0.060 38.707 38.460 0.313 0.000 1.249 318 Y HN 0.514 nan 8.280 nan 0.000 0.549 319 H N 7.355 126.172 119.070 -0.420 0.000 2.547 319 H HA 0.205 4.760 4.556 -0.001 0.000 0.342 319 H C 0.357 175.276 175.328 -0.681 0.000 1.048 319 H CA -0.499 55.381 56.048 -0.279 0.000 1.204 319 H CB 1.663 31.493 29.762 0.112 0.000 1.493 319 H HN 0.913 nan 8.280 nan 0.000 0.511 320 K N 2.373 122.459 120.400 -0.523 0.000 2.365 320 K HA -0.044 4.276 4.320 -0.001 0.000 0.199 320 K C -0.272 176.323 176.600 -0.009 0.000 1.045 320 K CA 0.803 56.945 56.287 -0.242 0.000 0.962 320 K CB 0.531 33.056 32.500 0.041 0.000 0.759 320 K HN 0.139 nan 8.250 nan 0.000 0.469 321 D N -0.103 120.458 120.400 0.269 0.000 2.438 321 D HA 0.093 4.732 4.640 -0.001 0.000 0.257 321 D C -0.539 175.990 176.300 0.381 0.000 1.148 321 D CA -0.741 53.435 54.000 0.294 0.000 0.902 321 D CB 0.267 41.221 40.800 0.256 0.000 1.062 321 D HN 0.124 nan 8.370 nan 0.000 0.518 322 W N 1.920 123.231 121.300 0.018 0.000 2.800 322 W HA -0.029 4.631 4.660 -0.001 0.000 0.249 322 W C 2.246 178.715 176.519 -0.083 0.000 1.294 322 W CA 0.492 57.791 57.345 -0.076 0.000 1.402 322 W CB -0.732 28.676 29.460 -0.086 0.000 1.126 322 W HN 0.481 nan 8.180 nan 0.000 0.652 323 S N -0.296 115.500 115.700 0.160 0.000 2.537 323 S HA -0.127 4.342 4.470 -0.001 0.000 0.240 323 S C 1.558 176.174 174.600 0.028 0.000 0.981 323 S CA 0.823 59.066 58.200 0.073 0.000 0.948 323 S CB -0.639 62.602 63.200 0.068 0.000 0.759 323 S HN 0.310 nan 8.310 nan 0.000 0.531 324 L N 1.620 122.850 121.223 0.011 0.000 2.554 324 L HA 0.235 4.574 4.340 -0.001 0.000 0.226 324 L C 1.124 177.950 176.870 -0.073 0.000 1.137 324 L CA 0.261 55.084 54.840 -0.029 0.000 0.863 324 L CB -0.630 41.404 42.059 -0.041 0.000 0.985 324 L HN 0.572 nan 8.230 nan 0.000 0.451 325 S N -2.705 112.935 115.700 -0.100 0.000 2.643 325 S HA 0.317 4.786 4.470 -0.001 0.000 0.270 325 S C -1.127 173.413 174.600 -0.100 0.000 1.166 325 S CA -0.820 57.318 58.200 -0.104 0.000 0.815 325 S CB 1.247 64.346 63.200 -0.169 0.000 1.139 325 S HN 0.027 nan 8.310 nan 0.000 0.472 326 Y N 1.445 121.646 120.300 -0.165 0.000 2.442 326 Y HA 0.523 5.072 4.550 -0.001 0.000 0.330 326 Y C -0.538 175.228 175.900 -0.224 0.000 1.129 326 Y CA 0.067 58.074 58.100 -0.154 0.000 1.365 326 Y CB 0.619 39.002 38.460 -0.128 0.000 1.233 326 Y HN 0.576 nan 8.280 nan 0.000 0.529 327 V N 7.592 126.879 119.914 -1.044 0.000 2.384 327 V HA 0.254 4.374 4.120 -0.001 0.000 0.287 327 V C -0.337 175.211 176.094 -0.911 0.000 1.020 327 V CA -1.291 60.521 62.300 -0.814 0.000 0.850 327 V CB 1.210 32.734 31.823 -0.499 0.000 0.987 327 V HN 0.675 nan 8.190 nan 0.000 0.436 328 K N 2.746 122.849 120.400 -0.495 0.000 2.382 328 K HA 0.281 4.600 4.320 -0.001 0.000 0.275 328 K C 0.704 177.199 176.600 -0.175 0.000 1.009 328 K CA -0.078 56.086 56.287 -0.206 0.000 0.970 328 K CB 0.575 33.006 32.500 -0.115 0.000 0.934 328 K HN 0.873 nan 8.250 nan 0.000 0.479 329 T N 0.075 114.590 114.554 -0.065 0.000 2.882 329 T HA 0.138 4.488 4.350 -0.001 0.000 0.287 329 T C -1.841 172.843 174.700 -0.027 0.000 1.014 329 T CA -1.875 60.205 62.100 -0.033 0.000 1.049 329 T CB 1.061 69.941 68.868 0.019 0.000 1.001 329 T HN 0.233 nan 8.240 nan 0.000 0.525 330 P HA -0.122 nan 4.420 nan 0.000 0.217 330 P C 1.650 178.922 177.300 -0.046 0.000 1.162 330 P CA 1.255 64.341 63.100 -0.023 0.000 0.901 330 P CB -0.117 31.587 31.700 0.007 0.000 0.793 331 I N -0.738 119.819 120.570 -0.021 0.000 2.286 331 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 331 I C 2.194 178.310 176.117 -0.002 0.000 1.115 331 I CA 1.519 62.812 61.300 -0.010 0.000 1.392 331 I CB -0.650 37.377 38.000 0.046 0.000 1.065 331 I HN 0.046 nan 8.210 nan 0.000 0.418 332 E N 0.189 120.385 120.200 -0.007 0.000 2.150 332 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 332 E C 2.275 178.833 176.600 -0.071 0.000 0.985 332 E CA 1.084 57.470 56.400 -0.024 0.000 0.814 332 E CB 0.076 29.790 29.700 0.024 0.000 0.752 332 E HN 0.330 nan 8.360 nan 0.000 0.466 333 V N 1.034 120.897 119.914 -0.084 0.000 2.407 333 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 333 V C 2.166 178.175 176.094 -0.142 0.000 1.041 333 V CA 1.258 63.492 62.300 -0.109 0.000 1.040 333 V CB -0.292 31.468 31.823 -0.105 0.000 0.671 333 V HN 0.244 nan 8.190 nan 0.000 0.455 334 I N 0.339 120.806 120.570 -0.172 0.000 2.286 334 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 334 I C 2.470 178.445 176.117 -0.237 0.000 1.115 334 I CA 1.814 62.947 61.300 -0.277 0.000 1.392 334 I CB -0.455 37.225 38.000 -0.533 0.000 1.065 334 I HN 0.408 nan 8.210 nan 0.000 0.418 335 D N 1.220 121.464 120.400 -0.261 0.000 2.116 335 D HA -0.219 4.421 4.640 -0.001 0.000 0.193 335 D C 2.304 178.365 176.300 -0.398 0.000 0.998 335 D CA 1.587 55.211 54.000 -0.627 0.000 0.836 335 D CB 0.091 40.572 40.800 -0.532 0.000 0.951 335 D HN 0.311 nan 8.370 nan 0.000 0.449 336 R N -0.085 120.278 120.500 -0.227 0.000 2.092 336 R HA -0.014 4.326 4.340 -0.001 0.000 0.231 336 R C 2.658 178.845 176.300 -0.189 0.000 1.119 336 R CA 0.671 56.668 56.100 -0.171 0.000 0.970 336 R CB -0.107 30.120 30.300 -0.122 0.000 0.864 336 R HN 0.306 nan 8.270 nan 0.000 0.440 337 I N 0.044 120.505 120.570 -0.182 0.000 2.142 337 I HA -0.275 3.895 4.170 -0.001 0.000 0.240 337 I C 2.121 178.130 176.117 -0.181 0.000 1.078 337 I CA 1.293 62.500 61.300 -0.155 0.000 1.343 337 I CB -0.286 37.634 38.000 -0.132 0.000 1.046 337 I HN -0.022 nan 8.210 nan 0.000 0.405 338 V N 0.179 119.952 119.914 -0.235 0.000 2.427 338 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 338 V C 2.407 178.200 176.094 -0.502 0.000 1.051 338 V CA 2.090 64.243 62.300 -0.245 0.000 1.048 338 V CB -1.055 30.724 31.823 -0.073 0.000 0.666 338 V HN 0.520 nan 8.190 nan 0.000 0.456 339 H N 0.427 118.943 119.070 -0.925 0.000 2.319 339 H HA -0.227 4.328 4.556 -0.001 0.000 0.297 339 H C 2.265 177.427 175.328 -0.276 0.000 1.097 339 H CA 1.626 57.143 56.048 -0.885 0.000 1.285 339 H CB 0.081 29.506 29.762 -0.562 0.000 1.368 339 H HN 0.419 nan 8.280 nan 0.000 0.495 340 A N 0.344 123.122 122.820 -0.070 0.000 1.858 340 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 340 A C 2.688 180.224 177.584 -0.080 0.000 1.190 340 A CA 1.822 53.834 52.037 -0.041 0.000 0.617 340 A CB -0.998 17.883 19.000 -0.197 0.000 0.827 340 A HN 0.335 nan 8.150 nan 0.000 0.443 341 V N 1.255 121.109 119.914 -0.100 0.000 2.324 341 V HA -0.290 3.829 4.120 -0.001 0.000 0.250 341 V C 2.931 179.073 176.094 0.079 0.000 1.060 341 V CA 2.475 64.749 62.300 -0.043 0.000 1.042 341 V CB -1.321 30.485 31.823 -0.028 0.000 0.650 341 V HN 0.838 nan 8.190 nan 0.000 0.450 342 S N -0.450 115.311 115.700 0.103 0.000 2.465 342 S HA -0.149 4.320 4.470 -0.001 0.000 0.241 342 S C 1.498 176.322 174.600 0.373 0.000 1.000 342 S CA 1.711 60.051 58.200 0.233 0.000 0.964 342 S CB -0.480 62.852 63.200 0.219 0.000 0.763 342 S HN 0.618 nan 8.310 nan 0.000 0.512 343 M N 0.485 120.298 119.600 0.356 0.000 2.589 343 M HA 0.355 4.835 4.480 -0.001 0.000 0.344 343 M C 1.079 177.656 176.300 0.460 0.000 1.168 343 M CA 0.308 55.845 55.300 0.396 0.000 0.956 343 M CB 1.022 33.862 32.600 0.400 0.000 1.370 343 M HN 0.482 nan 8.290 nan 0.000 0.518 344 G N 0.648 109.631 108.800 0.305 0.000 2.137 344 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.237 344 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.237 344 G C 0.069 174.869 174.900 -0.167 0.000 1.002 344 G CA -0.084 45.129 45.100 0.188 0.000 0.702 344 G HN 0.632 nan 8.290 nan 0.000 0.515 345 G N -0.809 107.595 108.800 -0.659 0.000 2.511 345 G HA2 0.611 4.571 3.960 -0.001 0.000 0.318 345 G HA3 0.611 4.571 3.960 -0.001 0.000 0.318 345 G C -0.454 173.976 174.900 -0.783 0.000 1.210 345 G CA -0.735 43.398 45.100 -1.613 0.000 0.969 345 G HN 0.235 nan 8.290 nan 0.000 0.484 346 N N -0.532 117.831 118.700 -0.562 0.000 2.513 346 N HA 0.607 5.347 4.740 -0.001 0.000 0.274 346 N C -0.280 175.123 175.510 -0.179 0.000 1.189 346 N CA -0.301 52.605 53.050 -0.240 0.000 0.975 346 N CB 1.591 40.013 38.487 -0.108 0.000 1.157 346 N HN 0.447 nan 8.380 nan 0.000 0.465 347 M N 1.121 120.666 119.600 -0.092 0.000 2.395 347 M HA 0.518 4.998 4.480 -0.001 0.000 0.307 347 M C -1.932 174.330 176.300 -0.063 0.000 1.091 347 M CA -0.766 54.508 55.300 -0.042 0.000 0.919 347 M CB 1.655 34.216 32.600 -0.066 0.000 1.662 347 M HN 0.166 nan 8.290 nan 0.000 0.440 348 V N 5.399 125.307 119.914 -0.011 0.000 2.443 348 V HA 0.549 4.668 4.120 -0.001 0.000 0.293 348 V C -0.901 175.250 176.094 0.094 0.000 1.021 348 V CA -0.868 61.388 62.300 -0.073 0.000 0.848 348 V CB 1.600 33.330 31.823 -0.156 0.000 0.998 348 V HN 0.693 nan 8.190 nan 0.000 0.424 349 V N 4.276 124.224 119.914 0.056 0.000 2.383 349 V HA 0.328 4.447 4.120 -0.001 0.000 0.275 349 V C 0.302 176.459 176.094 0.106 0.000 1.036 349 V CA -0.523 61.801 62.300 0.040 0.000 0.889 349 V CB 1.478 33.288 31.823 -0.022 0.000 0.985 349 V HN 0.929 nan 8.190 nan 0.000 0.459 350 N N 3.527 122.247 118.700 0.034 0.000 2.530 350 N HA 0.505 5.244 4.740 -0.001 0.000 0.277 350 N C -1.268 174.113 175.510 -0.216 0.000 1.168 350 N CA -0.042 53.107 53.050 0.166 0.000 0.979 350 N CB 0.592 39.177 38.487 0.163 0.000 1.141 350 N HN 0.416 nan 8.380 nan 0.000 0.459 351 F N 0.135 120.263 119.950 0.296 0.000 2.556 351 F HA 0.490 5.016 4.527 -0.001 0.000 0.314 351 F C 0.783 176.795 175.800 0.352 0.000 1.106 351 F CA -0.952 57.231 58.000 0.306 0.000 0.911 351 F CB 2.500 41.681 39.000 0.302 0.000 1.190 351 F HN 0.525 nan 8.300 nan 0.000 0.448 352 G N 3.343 112.439 108.800 0.494 0.000 3.039 352 G HA2 0.543 4.502 3.960 -0.001 0.000 0.329 352 G HA3 0.543 4.502 3.960 -0.001 0.000 0.329 352 G C -3.071 172.040 174.900 0.351 0.000 1.361 352 G CA -1.697 43.689 45.100 0.477 0.000 1.088 352 G HN 0.201 nan 8.290 nan 0.000 0.501 353 P HA -0.009 nan 4.420 nan 0.000 0.267 353 P C 0.370 177.540 177.300 -0.217 0.000 1.201 353 P CA 0.170 62.947 63.100 -0.540 0.000 0.775 353 P CB 0.703 31.591 31.700 -1.354 0.000 0.854 354 Q N 0.880 120.446 119.800 -0.390 0.000 2.443 354 Q HA 0.249 4.588 4.340 -0.001 0.000 0.232 354 Q C 1.472 177.404 176.000 -0.114 0.000 1.026 354 Q CA -0.177 55.315 55.803 -0.518 0.000 0.924 354 Q CB 0.260 28.683 28.738 -0.524 0.000 1.256 354 Q HN 0.465 nan 8.270 nan 0.000 0.519 355 A N 1.500 124.205 122.820 -0.191 0.000 2.067 355 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 355 A C 1.257 178.728 177.584 -0.189 0.000 1.158 355 A CA 1.718 53.684 52.037 -0.119 0.000 0.661 355 A CB -0.349 18.555 19.000 -0.159 0.000 0.801 355 A HN 0.853 nan 8.150 nan 0.000 0.452 356 D N -2.124 118.183 120.400 -0.156 0.000 2.355 356 D HA 0.229 4.868 4.640 -0.001 0.000 0.218 356 D C 1.191 177.462 176.300 -0.048 0.000 1.004 356 D CA 1.020 54.941 54.000 -0.132 0.000 0.880 356 D CB -0.514 40.222 40.800 -0.106 0.000 0.911 356 D HN 0.777 nan 8.370 nan 0.000 0.528 357 G N -0.067 108.756 108.800 0.038 0.000 2.176 357 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.232 357 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.232 357 G C -0.181 174.800 174.900 0.134 0.000 0.986 357 G CA 0.158 45.348 45.100 0.151 0.000 0.643 357 G HN 0.560 nan 8.290 nan 0.000 0.522 358 D N -0.727 119.633 120.400 -0.066 0.000 2.494 358 D HA 0.732 5.371 4.640 -0.001 0.000 0.259 358 D C -0.073 175.978 176.300 -0.416 0.000 1.109 358 D CA -0.713 53.222 54.000 -0.109 0.000 1.040 358 D CB 0.741 41.539 40.800 -0.004 0.000 1.175 358 D HN -0.039 nan 8.370 nan 0.000 0.584 359 F N 0.322 120.147 119.950 -0.208 0.000 2.425 359 F HA 0.374 4.900 4.527 -0.001 0.000 0.331 359 F C 1.113 176.846 175.800 -0.111 0.000 1.085 359 F CA -1.008 56.872 58.000 -0.201 0.000 1.028 359 F CB 1.043 39.900 39.000 -0.238 0.000 1.177 359 F HN 0.158 nan 8.300 nan 0.000 0.487 360 R N 2.963 123.521 120.500 0.095 0.000 2.784 360 R HA 0.176 4.515 4.340 -0.001 0.000 0.266 360 R C -2.255 174.058 176.300 0.022 0.000 1.044 360 R CA -1.048 55.063 56.100 0.019 0.000 1.151 360 R CB -0.147 30.113 30.300 -0.066 0.000 1.037 360 R HN 0.280 nan 8.270 nan 0.000 0.478 361 P HA -0.047 nan 4.420 nan 0.000 0.222 361 P C 0.291 177.595 177.300 0.007 0.000 1.153 361 P CA 1.035 64.136 63.100 0.002 0.000 0.798 361 P CB 0.189 31.887 31.700 -0.004 0.000 0.796 362 E N 0.457 120.634 120.200 -0.038 0.000 2.110 362 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 362 E C 1.971 178.641 176.600 0.116 0.000 0.988 362 E CA 1.131 57.552 56.400 0.036 0.000 0.804 362 E CB -0.558 29.161 29.700 0.032 0.000 0.745 362 E HN 0.427 nan 8.360 nan 0.000 0.458 363 E N 0.638 120.903 120.200 0.108 0.000 2.107 363 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 363 E C 1.853 178.571 176.600 0.197 0.000 0.982 363 E CA 0.743 57.289 56.400 0.244 0.000 0.809 363 E CB 0.020 29.963 29.700 0.406 0.000 0.756 363 E HN 0.150 nan 8.360 nan 0.000 0.459 364 K N 0.582 121.033 120.400 0.084 0.000 2.097 364 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 364 K C 2.158 178.772 176.600 0.024 0.000 1.049 364 K CA 1.063 57.351 56.287 0.002 0.000 0.933 364 K CB -0.079 32.417 32.500 -0.008 0.000 0.717 364 K HN 0.032 nan 8.250 nan 0.000 0.442 365 A N 1.183 124.031 122.820 0.047 0.000 1.898 365 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 365 A C 2.116 179.737 177.584 0.061 0.000 1.181 365 A CA 1.387 53.452 52.037 0.047 0.000 0.620 365 A CB -0.383 18.645 19.000 0.046 0.000 0.819 365 A HN 0.237 nan 8.150 nan 0.000 0.442 366 M N 0.533 120.184 119.600 0.085 0.000 2.065 366 M HA -0.064 4.415 4.480 -0.001 0.000 0.259 366 M C 2.164 178.527 176.300 0.105 0.000 1.069 366 M CA 1.939 57.288 55.300 0.083 0.000 1.110 366 M CB -0.748 31.894 32.600 0.071 0.000 1.328 366 M HN 0.362 nan 8.290 nan 0.000 0.405 367 A N -1.116 121.791 122.820 0.145 0.000 1.883 367 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 367 A C 2.233 179.845 177.584 0.047 0.000 1.186 367 A CA 2.529 54.628 52.037 0.103 0.000 0.624 367 A CB -1.520 17.457 19.000 -0.038 0.000 0.822 367 A HN 0.613 nan 8.150 nan 0.000 0.444 368 T N 0.121 114.693 114.554 0.031 0.000 2.737 368 T HA 0.026 4.375 4.350 -0.001 0.000 0.265 368 T C 2.238 176.975 174.700 0.061 0.000 1.038 368 T CA 1.583 63.701 62.100 0.030 0.000 1.144 368 T CB -0.459 68.420 68.868 0.019 0.000 0.866 368 T HN 0.605 nan 8.240 nan 0.000 0.434 369 A N 0.984 123.847 122.820 0.071 0.000 1.933 369 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 369 A C 2.280 179.944 177.584 0.133 0.000 1.175 369 A CA 1.103 53.197 52.037 0.094 0.000 0.628 369 A CB -0.741 18.304 19.000 0.074 0.000 0.814 369 A HN 0.518 nan 8.150 nan 0.000 0.444 370 I N -0.364 120.274 120.570 0.113 0.000 2.202 370 I HA -0.182 3.987 4.170 -0.001 0.000 0.242 370 I C 2.751 178.981 176.117 0.190 0.000 1.091 370 I CA 1.046 62.430 61.300 0.141 0.000 1.368 370 I CB -0.732 37.325 38.000 0.096 0.000 1.058 370 I HN 0.390 nan 8.210 nan 0.000 0.410 371 G N 1.122 109.999 108.800 0.128 0.000 2.513 371 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.219 371 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.219 371 G C 1.727 176.694 174.900 0.112 0.000 1.160 371 G CA 0.913 46.076 45.100 0.104 0.000 0.767 371 G HN 0.327 nan 8.290 nan 0.000 0.571 372 K N -1.002 119.468 120.400 0.116 0.000 2.032 372 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 372 K C 2.172 178.850 176.600 0.132 0.000 1.048 372 K CA 1.356 57.703 56.287 0.099 0.000 0.927 372 K CB -0.292 32.271 32.500 0.104 0.000 0.712 372 K HN 0.487 nan 8.250 nan 0.000 0.441 373 W N 1.250 122.590 121.300 0.067 0.000 2.379 373 W HA -0.163 4.496 4.660 -0.001 0.000 0.307 373 W C 1.946 178.537 176.519 0.120 0.000 1.200 373 W CA 1.134 58.570 57.345 0.151 0.000 1.297 373 W CB 0.061 29.619 29.460 0.163 0.000 1.140 373 W HN -0.057 nan 8.180 nan 0.000 0.507 374 M N 0.433 120.250 119.600 0.362 0.000 2.149 374 M HA -0.222 4.258 4.480 -0.001 0.000 0.261 374 M C 1.816 178.119 176.300 0.006 0.000 1.064 374 M CA 1.799 57.207 55.300 0.180 0.000 1.102 374 M CB -2.048 30.676 32.600 0.208 0.000 1.369 374 M HN 0.176 nan 8.290 nan 0.000 0.408 375 N N 0.545 119.242 118.700 -0.006 0.000 2.166 375 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 375 N C 1.743 177.124 175.510 -0.215 0.000 1.019 375 N CA 1.513 54.522 53.050 -0.067 0.000 0.856 375 N CB -0.028 38.428 38.487 -0.051 0.000 0.993 375 N HN 0.310 nan 8.380 nan 0.000 0.426 376 R N -1.765 118.492 120.500 -0.405 0.000 2.075 376 R HA 0.004 4.343 4.340 -0.001 0.000 0.226 376 R C 0.776 176.518 176.300 -0.931 0.000 1.114 376 R CA 1.202 56.841 56.100 -0.770 0.000 0.972 376 R CB -0.007 29.556 30.300 -1.228 0.000 0.869 376 R HN 0.369 nan 8.270 nan 0.000 0.437 377 Y N -1.933 117.985 120.300 -0.636 0.000 2.588 377 Y HA 0.308 4.857 4.550 -0.001 0.000 0.247 377 Y C 1.746 177.307 175.900 -0.566 0.000 1.157 377 Y CA -0.276 57.363 58.100 -0.769 0.000 1.215 377 Y CB 0.458 37.993 38.460 -1.543 0.000 1.245 377 Y HN 0.059 nan 8.280 nan 0.000 0.534 378 G N 0.465 109.101 108.800 -0.275 0.000 2.470 378 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.220 378 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.220 378 G C 1.699 176.458 174.900 -0.234 0.000 1.121 378 G CA 0.705 45.646 45.100 -0.265 0.000 0.766 378 G HN 0.322 nan 8.290 nan 0.000 0.553 379 K N 0.540 120.837 120.400 -0.171 0.000 2.360 379 K HA 0.073 4.392 4.320 -0.001 0.000 0.201 379 K C 2.324 178.597 176.600 -0.545 0.000 1.046 379 K CA 0.944 57.111 56.287 -0.201 0.000 0.945 379 K CB -0.148 32.264 32.500 -0.147 0.000 0.750 379 K HN 0.252 nan 8.250 nan 0.000 0.464 380 A N -0.069 122.371 122.820 -0.633 0.000 2.251 380 A HA 0.099 4.418 4.320 -0.001 0.000 0.209 380 A C 1.479 178.900 177.584 -0.270 0.000 1.187 380 A CA 0.239 51.823 52.037 -0.755 0.000 0.823 380 A CB 0.372 19.103 19.000 -0.449 0.000 0.846 380 A HN 0.133 nan 8.150 nan 0.000 0.486 381 V N -2.000 117.763 119.914 -0.251 0.000 2.950 381 V HA 0.110 4.229 4.120 -0.001 0.000 0.231 381 V C 0.350 176.341 176.094 -0.170 0.000 1.205 381 V CA -0.040 62.136 62.300 -0.208 0.000 1.239 381 V CB -0.782 30.856 31.823 -0.308 0.000 1.050 381 V HN 0.426 nan 8.190 nan 0.000 0.498 382 Y N 0.961 121.253 120.300 -0.013 0.000 2.620 382 Y HA 0.417 4.967 4.550 -0.001 0.000 0.330 382 Y C 1.210 177.114 175.900 0.006 0.000 1.186 382 Y CA -0.041 58.056 58.100 -0.005 0.000 1.467 382 Y CB -0.407 38.046 38.460 -0.012 0.000 1.262 382 Y HN 0.363 nan 8.280 nan 0.000 0.550 383 A N 0.609 123.533 122.820 0.173 0.000 2.847 383 A HA -0.258 4.062 4.320 -0.001 0.000 0.263 383 A C 0.268 177.923 177.584 0.118 0.000 1.391 383 A CA 0.737 52.847 52.037 0.123 0.000 0.866 383 A CB -2.166 16.903 19.000 0.115 0.000 1.057 383 A HN 0.665 nan 8.150 nan 0.000 0.673 384 C N -0.676 118.689 119.300 0.107 0.000 2.354 384 C HA 0.924 5.383 4.460 -0.001 0.000 0.381 384 C C 0.498 175.557 174.990 0.116 0.000 1.240 384 C CA 0.028 59.124 59.018 0.129 0.000 2.089 384 C CB 1.632 29.448 27.740 0.128 0.000 2.234 384 C HN 0.761 nan 8.230 nan 0.000 0.544 385 D N -2.266 118.219 120.400 0.143 0.000 2.779 385 D HA 0.197 4.836 4.640 -0.001 0.000 0.331 385 D C -1.580 174.848 176.300 0.213 0.000 1.331 385 D CA -0.444 53.653 54.000 0.162 0.000 0.866 385 D CB 0.759 41.653 40.800 0.157 0.000 1.409 385 D HN 0.470 nan 8.370 nan 0.000 0.486 386 Y N 1.102 121.477 120.300 0.124 0.000 2.620 386 Y HA 0.346 4.895 4.550 -0.001 0.000 0.330 386 Y C 0.708 176.685 175.900 0.127 0.000 1.186 386 Y CA 0.696 58.879 58.100 0.138 0.000 1.467 386 Y CB 0.911 39.452 38.460 0.135 0.000 1.262 386 Y HN 0.342 nan 8.280 nan 0.000 0.550 387 A N 4.165 126.743 122.820 -0.403 0.000 2.169 387 A HA 0.336 4.656 4.320 -0.001 0.000 0.210 387 A C 1.739 179.099 177.584 -0.372 0.000 1.168 387 A CA 0.534 52.376 52.037 -0.325 0.000 0.813 387 A CB -0.863 17.959 19.000 -0.297 0.000 0.861 387 A HN 1.801 nan 8.150 nan 0.000 0.481 388 G N -1.882 106.322 108.800 -0.993 0.000 2.136 388 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.242 388 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.242 388 G C -0.150 174.691 174.900 -0.099 0.000 0.989 388 G CA 0.292 45.086 45.100 -0.510 0.000 0.682 388 G HN 0.279 nan 8.290 nan 0.000 0.522 389 F N 0.836 120.539 119.950 -0.413 0.000 2.425 389 F HA 0.554 5.080 4.527 -0.001 0.000 0.331 389 F C 0.755 176.495 175.800 -0.099 0.000 1.085 389 F CA -1.696 56.096 58.000 -0.347 0.000 1.028 389 F CB 1.253 39.710 39.000 -0.904 0.000 1.177 389 F HN 0.180 nan 8.300 nan 0.000 0.487 390 E N 2.283 122.561 120.200 0.130 0.000 2.384 390 E HA 0.033 4.382 4.350 -0.001 0.000 0.266 390 E C -0.483 176.253 176.600 0.226 0.000 1.012 390 E CA -0.666 55.825 56.400 0.152 0.000 0.901 390 E CB 0.721 30.471 29.700 0.084 0.000 0.967 390 E HN 0.429 nan 8.360 nan 0.000 0.435 391 K N 3.440 123.918 120.400 0.130 0.000 2.451 391 K HA -0.016 4.303 4.320 -0.001 0.000 0.280 391 K C -0.649 175.848 176.600 -0.172 0.000 1.020 391 K CA 0.318 56.599 56.287 -0.010 0.000 1.008 391 K CB 0.649 33.111 32.500 -0.064 0.000 0.917 391 K HN 0.360 nan 8.250 nan 0.000 0.478 392 Q N 2.774 122.280 119.800 -0.491 0.000 2.297 392 Q HA 0.196 4.535 4.340 -0.001 0.000 0.269 392 Q C -0.115 175.353 176.000 -0.886 0.000 1.051 392 Q CA -0.662 54.737 55.803 -0.672 0.000 0.869 392 Q CB 1.366 29.609 28.738 -0.826 0.000 1.346 392 Q HN 0.625 nan 8.270 nan 0.000 0.457 393 D N 0.416 120.463 120.400 -0.589 0.000 2.312 393 D HA -0.088 4.551 4.640 -0.001 0.000 0.211 393 D C 1.591 177.686 176.300 -0.342 0.000 0.964 393 D CA 0.669 54.435 54.000 -0.390 0.000 0.877 393 D CB 0.122 40.819 40.800 -0.172 0.000 0.924 393 D HN 0.634 nan 8.370 nan 0.000 0.515 394 W N 0.941 122.146 121.300 -0.159 0.000 2.595 394 W HA 0.259 4.918 4.660 -0.001 0.000 0.257 394 W C 0.699 177.098 176.519 -0.200 0.000 1.267 394 W CA 0.542 57.790 57.345 -0.162 0.000 1.300 394 W CB -0.226 29.143 29.460 -0.152 0.000 1.120 394 W HN -0.014 nan 8.180 nan 0.000 0.618 395 G N 0.234 108.833 108.800 -0.336 0.000 2.534 395 G HA2 0.211 4.170 3.960 -0.001 0.000 0.142 395 G HA3 0.211 4.170 3.960 -0.001 0.000 0.142 395 G C -1.957 172.447 174.900 -0.827 0.000 1.178 395 G CA -0.904 43.992 45.100 -0.340 0.000 1.037 395 G HN 0.096 nan 8.290 nan 0.000 0.474 396 Y N -0.596 119.706 120.300 0.004 0.000 2.570 396 Y HA 0.765 5.314 4.550 -0.001 0.000 0.345 396 Y C -0.760 175.153 175.900 0.021 0.000 1.014 396 Y CA -0.845 57.218 58.100 -0.061 0.000 1.063 396 Y CB 1.905 40.400 38.460 0.058 0.000 1.272 396 Y HN 0.518 nan 8.280 nan 0.000 0.477 397 Y N 0.279 120.748 120.300 0.281 0.000 2.387 397 Y HA 0.587 5.136 4.550 -0.001 0.000 0.336 397 Y C 0.366 176.367 175.900 0.168 0.000 1.067 397 Y CA -0.914 57.294 58.100 0.180 0.000 1.114 397 Y CB 1.975 40.418 38.460 -0.029 0.000 1.208 397 Y HN 0.576 nan 8.280 nan 0.000 0.458 398 T N 0.472 115.225 114.554 0.331 0.000 2.916 398 T HA 0.642 4.991 4.350 -0.001 0.000 0.292 398 T C -0.986 173.853 174.700 0.233 0.000 1.055 398 T CA -1.209 61.051 62.100 0.267 0.000 1.009 398 T CB 2.188 71.215 68.868 0.264 0.000 1.118 398 T HN 0.684 nan 8.240 nan 0.000 0.497 399 R N 0.548 121.148 120.500 0.167 0.000 2.494 399 R HA 0.631 4.971 4.340 -0.001 0.000 0.305 399 R C 0.503 176.915 176.300 0.188 0.000 0.959 399 R CA -0.591 55.564 56.100 0.091 0.000 0.864 399 R CB 1.314 31.620 30.300 0.009 0.000 1.159 399 R HN 1.005 nan 8.270 nan 0.000 0.446 400 G N 1.798 110.720 108.800 0.204 0.000 2.599 400 G HA2 0.063 4.022 3.960 -0.001 0.000 0.264 400 G HA3 0.063 4.022 3.960 -0.001 0.000 0.264 400 G C 0.207 175.182 174.900 0.125 0.000 1.200 400 G CA -0.468 44.778 45.100 0.243 0.000 0.896 400 G HN 0.710 nan 8.290 nan 0.000 0.536 401 K N -0.364 120.108 120.400 0.119 0.000 2.103 401 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 401 K C 1.146 177.783 176.600 0.063 0.000 1.048 401 K CA 1.421 57.760 56.287 0.086 0.000 0.930 401 K CB -0.059 32.489 32.500 0.080 0.000 0.716 401 K HN 0.491 nan 8.250 nan 0.000 0.444 402 N N 1.532 120.267 118.700 0.057 0.000 2.575 402 N HA 0.003 4.743 4.740 -0.001 0.000 0.275 402 N C -1.139 174.376 175.510 0.008 0.000 1.202 402 N CA -0.247 52.823 53.050 0.033 0.000 0.945 402 N CB 0.594 39.101 38.487 0.033 0.000 1.247 402 N HN 0.021 nan 8.380 nan 0.000 0.510 403 D N 0.667 121.070 120.400 0.005 0.000 2.860 403 D HA -0.175 4.464 4.640 -0.001 0.000 0.229 403 D C -0.529 175.720 176.300 -0.085 0.000 1.169 403 D CA 1.255 55.240 54.000 -0.024 0.000 0.737 403 D CB -1.014 39.783 40.800 -0.005 0.000 1.080 403 D HN 0.499 nan 8.370 nan 0.000 0.424 404 E N -0.616 119.504 120.200 -0.133 0.000 2.392 404 E HA 0.358 4.707 4.350 -0.001 0.000 0.264 404 E C 0.106 176.434 176.600 -0.453 0.000 1.024 404 E CA -0.165 56.043 56.400 -0.320 0.000 0.903 404 E CB 1.048 30.497 29.700 -0.417 0.000 0.963 404 E HN -0.026 nan 8.360 nan 0.000 0.432 405 V N 4.090 123.705 119.914 -0.499 0.000 2.409 405 V HA 0.239 4.358 4.120 -0.001 0.000 0.291 405 V C -1.178 174.650 176.094 -0.442 0.000 1.020 405 V CA -0.761 61.276 62.300 -0.439 0.000 0.848 405 V CB 0.361 31.931 31.823 -0.420 0.000 0.990 405 V HN 0.561 nan 8.190 nan 0.000 0.430 406 Y N 4.666 124.972 120.300 0.010 0.000 2.328 406 Y HA 0.580 5.130 4.550 -0.001 0.000 0.337 406 Y C 0.442 176.391 175.900 0.082 0.000 1.008 406 Y CA -0.758 57.366 58.100 0.040 0.000 1.129 406 Y CB 1.405 39.898 38.460 0.056 0.000 1.185 406 Y HN 0.491 nan 8.280 nan 0.000 0.476 407 M N 4.327 124.005 119.600 0.130 0.000 2.084 407 M HA 0.405 4.884 4.480 -0.001 0.000 0.351 407 M C -1.015 175.280 176.300 -0.008 0.000 1.240 407 M CA -0.622 54.668 55.300 -0.015 0.000 1.083 407 M CB 0.757 33.125 32.600 -0.387 0.000 1.593 407 M HN 0.273 nan 8.290 nan 0.000 0.463 408 V N 4.986 124.996 119.914 0.160 0.000 2.311 408 V HA 0.294 4.413 4.120 -0.001 0.000 0.275 408 V C -0.114 176.025 176.094 0.075 0.000 1.022 408 V CA -0.772 61.595 62.300 0.112 0.000 0.830 408 V CB 1.291 33.336 31.823 0.370 0.000 1.012 408 V HN 0.590 nan 8.190 nan 0.000 0.452 409 V N 5.951 125.628 119.914 -0.395 0.000 2.348 409 V HA 0.342 4.461 4.120 -0.001 0.000 0.270 409 V C 0.314 176.148 176.094 -0.434 0.000 1.037 409 V CA 0.164 62.220 62.300 -0.406 0.000 0.872 409 V CB 0.810 32.018 31.823 -1.025 0.000 1.002 409 V HN 0.808 nan 8.190 nan 0.000 0.464 410 F N 1.785 121.690 119.950 -0.074 0.000 2.678 410 F HA 0.298 4.824 4.527 -0.001 0.000 0.291 410 F C 1.085 176.862 175.800 -0.038 0.000 1.123 410 F CA 0.038 58.009 58.000 -0.050 0.000 1.395 410 F CB 0.582 39.564 39.000 -0.030 0.000 1.121 410 F HN 0.436 nan 8.300 nan 0.000 0.592 411 N N 1.216 119.992 118.700 0.127 0.000 2.569 411 N HA 0.139 4.879 4.740 -0.001 0.000 0.254 411 N C -0.974 174.562 175.510 0.043 0.000 1.004 411 N CA -0.311 52.779 53.050 0.067 0.000 0.904 411 N CB 1.458 39.972 38.487 0.044 0.000 1.165 411 N HN 0.028 nan 8.380 nan 0.000 0.513 412 Q N 3.112 122.905 119.800 -0.012 0.000 2.293 412 Q HA 0.247 4.586 4.340 -0.001 0.000 0.263 412 Q C -2.235 173.688 176.000 -0.130 0.000 1.002 412 Q CA -1.010 54.767 55.803 -0.043 0.000 0.910 412 Q CB 0.640 29.342 28.738 -0.061 0.000 1.185 412 Q HN 0.343 nan 8.270 nan 0.000 0.401 413 P HA 0.019 nan 4.420 nan 0.000 0.282 413 P C -0.508 176.750 177.300 -0.070 0.000 1.262 413 P CA -0.098 62.986 63.100 -0.027 0.000 0.773 413 P CB 0.612 32.353 31.700 0.068 0.000 0.879 414 Y N 1.266 121.596 120.300 0.050 0.000 2.315 414 Y HA -0.230 4.320 4.550 -0.001 0.000 0.288 414 Y C 2.718 178.639 175.900 0.034 0.000 1.154 414 Y CA 2.073 60.195 58.100 0.037 0.000 1.229 414 Y CB -0.905 37.574 38.460 0.031 0.000 0.980 414 Y HN 0.413 nan 8.280 nan 0.000 0.540 415 S N -0.326 115.471 115.700 0.162 0.000 2.500 415 S HA -0.196 4.273 4.470 -0.001 0.000 0.239 415 S C 0.868 175.512 174.600 0.074 0.000 0.989 415 S CA 0.988 59.252 58.200 0.107 0.000 0.951 415 S CB -0.478 62.779 63.200 0.094 0.000 0.759 415 S HN 0.614 nan 8.310 nan 0.000 0.523 416 E N -0.609 119.624 120.200 0.056 0.000 3.170 416 E HA -0.200 4.149 4.350 -0.001 0.000 0.284 416 E C -0.297 176.315 176.600 0.020 0.000 0.967 416 E CA 0.631 57.049 56.400 0.029 0.000 0.919 416 E CB -1.234 28.483 29.700 0.030 0.000 1.469 416 E HN 0.646 nan 8.360 nan 0.000 0.444 417 R N 0.193 120.710 120.500 0.030 0.000 2.514 417 R HA 0.477 4.816 4.340 -0.001 0.000 0.296 417 R C -0.808 175.504 176.300 0.021 0.000 1.012 417 R CA -0.589 55.526 56.100 0.025 0.000 0.897 417 R CB 1.321 31.650 30.300 0.049 0.000 1.184 417 R HN -0.067 nan 8.270 nan 0.000 0.440 418 L N 5.081 126.266 121.223 -0.063 0.000 2.257 418 L HA 0.472 4.812 4.340 -0.001 0.000 0.290 418 L C -0.028 176.851 176.870 0.016 0.000 1.044 418 L CA -0.527 54.195 54.840 -0.198 0.000 0.810 418 L CB 0.930 42.594 42.059 -0.659 0.000 1.193 418 L HN 0.454 nan 8.230 nan 0.000 0.425 419 I N 3.910 124.673 120.570 0.323 0.000 2.441 419 I HA 0.205 4.374 4.170 -0.001 0.000 0.287 419 I C -0.231 176.216 176.117 0.549 0.000 1.049 419 I CA -0.422 61.102 61.300 0.373 0.000 1.381 419 I CB 1.221 39.409 38.000 0.312 0.000 1.409 419 I HN 0.235 nan 8.210 nan 0.000 0.523 420 V N 5.712 125.894 119.914 0.445 0.000 2.380 420 V HA 0.343 4.463 4.120 -0.001 0.000 0.286 420 V C 0.382 176.735 176.094 0.431 0.000 1.015 420 V CA -0.783 61.849 62.300 0.553 0.000 0.834 420 V CB 1.172 33.292 31.823 0.496 0.000 1.009 420 V HN 0.802 nan 8.190 nan 0.000 0.428 421 K N 2.040 122.653 120.400 0.355 0.000 2.263 421 K HA 0.632 4.951 4.320 -0.001 0.000 0.282 421 K C 0.393 177.021 176.600 0.046 0.000 1.089 421 K CA -0.180 56.215 56.287 0.180 0.000 0.907 421 K CB 0.542 33.114 32.500 0.119 0.000 1.148 421 K HN 0.856 nan 8.250 nan 0.000 0.470 422 T N 1.048 115.586 114.554 -0.027 0.000 2.913 422 T HA 0.620 4.969 4.350 -0.001 0.000 0.287 422 T C -1.993 172.469 174.700 -0.397 0.000 1.008 422 T CA -1.672 60.179 62.100 -0.415 0.000 1.067 422 T CB 1.177 69.948 68.868 -0.161 0.000 0.996 422 T HN 0.435 nan 8.240 nan 0.000 0.513 423 P HA 0.309 nan 4.420 nan 0.000 0.274 423 P C -0.184 176.999 177.300 -0.194 0.000 1.256 423 P CA -0.491 62.412 63.100 -0.329 0.000 0.795 423 P CB 0.046 31.531 31.700 -0.357 0.000 1.038 424 K N 0.148 120.477 120.400 -0.118 0.000 2.472 424 K HA 0.357 4.677 4.320 -0.001 0.000 0.280 424 K C 1.330 177.894 176.600 -0.061 0.000 1.028 424 K CA 0.354 56.599 56.287 -0.070 0.000 1.045 424 K CB -1.527 30.946 32.500 -0.046 0.000 0.902 424 K HN 0.905 nan 8.250 nan 0.000 0.478 425 G N 0.707 109.483 108.800 -0.039 0.000 2.284 425 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.230 425 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.230 425 G C 0.164 175.053 174.900 -0.018 0.000 1.021 425 G CA 0.091 45.177 45.100 -0.023 0.000 0.619 425 G HN 0.772 nan 8.290 nan 0.000 0.510 426 I N 3.196 123.739 120.570 -0.046 0.000 2.371 426 I HA 0.474 4.643 4.170 -0.001 0.000 0.290 426 I C 1.035 177.166 176.117 0.024 0.000 1.028 426 I CA 0.007 61.286 61.300 -0.035 0.000 1.345 426 I CB 0.313 38.245 38.000 -0.114 0.000 1.407 426 I HN 0.387 nan 8.210 nan 0.000 0.501 427 T N 3.303 117.886 114.554 0.048 0.000 2.940 427 T HA 0.710 5.059 4.350 -0.001 0.000 0.288 427 T C -0.306 174.372 174.700 -0.036 0.000 1.033 427 T CA -0.774 61.387 62.100 0.103 0.000 1.033 427 T CB 2.172 71.114 68.868 0.124 0.000 1.079 427 T HN 0.165 nan 8.240 nan 0.000 0.496 428 V N 2.820 122.578 119.914 -0.260 0.000 2.347 428 V HA 0.276 4.396 4.120 -0.001 0.000 0.280 428 V C 1.011 176.975 176.094 -0.216 0.000 1.021 428 V CA -0.436 61.639 62.300 -0.376 0.000 0.847 428 V CB 1.013 32.359 31.823 -0.794 0.000 0.990 428 V HN 0.994 nan 8.190 nan 0.000 0.444 429 E N 3.371 123.507 120.200 -0.108 0.000 2.122 429 E HA 0.077 4.427 4.350 -0.001 0.000 0.190 429 E C 0.582 177.151 176.600 -0.051 0.000 0.977 429 E CA 0.508 56.878 56.400 -0.050 0.000 0.820 429 E CB 0.749 30.431 29.700 -0.030 0.000 0.770 429 E HN 0.609 nan 8.360 nan 0.000 0.462 430 K N -0.840 119.516 120.400 -0.073 0.000 2.625 430 K HA 0.519 4.838 4.320 -0.001 0.000 0.284 430 K C -2.091 174.469 176.600 -0.066 0.000 0.984 430 K CA -0.412 55.842 56.287 -0.055 0.000 0.865 430 K CB 2.102 34.581 32.500 -0.036 0.000 1.468 430 K HN -0.018 nan 8.250 nan 0.000 0.407 431 A N 1.524 124.314 122.820 -0.049 0.000 2.393 431 A HA 0.740 5.060 4.320 -0.001 0.000 0.306 431 A C -1.321 176.247 177.584 -0.027 0.000 1.050 431 A CA -0.544 51.465 52.037 -0.047 0.000 0.724 431 A CB 1.935 20.905 19.000 -0.051 0.000 1.248 431 A HN 0.517 nan 8.150 nan 0.000 0.424 432 T N 1.984 116.528 114.554 -0.017 0.000 2.916 432 T HA 0.464 4.813 4.350 -0.001 0.000 0.298 432 T C -0.870 173.842 174.700 0.020 0.000 1.031 432 T CA -0.390 61.709 62.100 -0.002 0.000 0.993 432 T CB 1.330 70.198 68.868 0.000 0.000 1.045 432 T HN 0.649 nan 8.240 nan 0.000 0.454 433 L N 3.932 125.166 121.223 0.019 0.000 2.313 433 L HA 0.341 4.680 4.340 -0.001 0.000 0.282 433 L C 1.150 178.048 176.870 0.046 0.000 1.092 433 L CA -0.252 54.614 54.840 0.043 0.000 0.831 433 L CB 0.433 42.498 42.059 0.010 0.000 1.159 433 L HN 0.670 nan 8.230 nan 0.000 0.442 434 L N 3.588 124.863 121.223 0.087 0.000 2.042 434 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 434 L C 2.297 179.160 176.870 -0.013 0.000 1.076 434 L CA 2.574 57.451 54.840 0.063 0.000 0.749 434 L CB -0.590 41.529 42.059 0.101 0.000 0.893 434 L HN 0.980 nan 8.230 nan 0.000 0.432 435 T N -5.508 109.026 114.554 -0.033 0.000 2.896 435 T HA -0.106 4.243 4.350 -0.001 0.000 0.263 435 T C 1.616 176.268 174.700 -0.081 0.000 1.050 435 T CA 1.351 63.382 62.100 -0.116 0.000 1.140 435 T CB -0.800 67.974 68.868 -0.157 0.000 0.877 435 T HN 0.503 nan 8.240 nan 0.000 0.457 436 T N -2.630 111.894 114.554 -0.050 0.000 3.015 436 T HA 0.480 4.830 4.350 -0.001 0.000 0.250 436 T C 2.023 176.703 174.700 -0.032 0.000 1.057 436 T CA 0.733 62.806 62.100 -0.045 0.000 1.066 436 T CB -0.289 68.552 68.868 -0.044 0.000 0.959 436 T HN 0.886 nan 8.240 nan 0.000 0.488 437 G N 2.560 111.347 108.800 -0.022 0.000 2.184 437 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.264 437 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.264 437 G C -0.069 174.822 174.900 -0.015 0.000 0.975 437 G CA 0.363 45.455 45.100 -0.014 0.000 0.642 437 G HN 1.091 nan 8.290 nan 0.000 0.536 438 E N 0.861 121.049 120.200 -0.020 0.000 2.413 438 E HA 0.338 4.688 4.350 -0.001 0.000 0.263 438 E C -0.105 176.485 176.600 -0.017 0.000 1.015 438 E CA -0.002 56.385 56.400 -0.021 0.000 0.916 438 E CB 0.724 30.407 29.700 -0.029 0.000 0.947 438 E HN 0.303 nan 8.360 nan 0.000 0.440 439 D N 2.729 123.120 120.400 -0.016 0.000 2.389 439 D HA 0.132 4.771 4.640 -0.001 0.000 0.247 439 D C -0.651 175.639 176.300 -0.016 0.000 1.128 439 D CA -0.294 53.698 54.000 -0.014 0.000 0.884 439 D CB 0.587 41.380 40.800 -0.012 0.000 1.194 439 D HN 0.316 nan 8.370 nan 0.000 0.441 440 I N 3.101 123.661 120.570 -0.017 0.000 2.474 440 I HA 0.167 4.336 4.170 -0.001 0.000 0.294 440 I C 0.339 176.448 176.117 -0.012 0.000 1.005 440 I CA -0.680 60.610 61.300 -0.018 0.000 1.113 440 I CB 1.483 39.471 38.000 -0.021 0.000 1.289 440 I HN 0.425 nan 8.210 nan 0.000 0.436 441 T N 5.459 120.009 114.554 -0.006 0.000 2.902 441 T HA 0.272 4.622 4.350 -0.001 0.000 0.301 441 T C 0.207 174.917 174.700 0.015 0.000 1.012 441 T CA -0.129 61.974 62.100 0.006 0.000 1.151 441 T CB 0.477 69.351 68.868 0.010 0.000 0.946 441 T HN 0.298 nan 8.240 nan 0.000 0.542 442 V N 4.449 124.382 119.914 0.032 0.000 2.444 442 V HA 0.446 4.566 4.120 -0.001 0.000 0.294 442 V C -0.074 176.092 176.094 0.119 0.000 1.022 442 V CA -0.820 61.521 62.300 0.068 0.000 0.850 442 V CB 1.786 33.630 31.823 0.036 0.000 0.992 442 V HN 0.687 nan 8.190 nan 0.000 0.426 443 V N 3.644 123.646 119.914 0.148 0.000 2.495 443 V HA 0.391 4.510 4.120 -0.001 0.000 0.298 443 V C 0.137 176.324 176.094 0.155 0.000 1.031 443 V CA -0.684 61.693 62.300 0.127 0.000 0.871 443 V CB 1.862 33.728 31.823 0.072 0.000 0.988 443 V HN 0.964 nan 8.190 nan 0.000 0.432 444 E N 2.320 122.567 120.200 0.078 0.000 2.290 444 E HA 0.170 4.519 4.350 -0.001 0.000 0.277 444 E C 0.804 177.328 176.600 -0.128 0.000 1.035 444 E CA 0.330 56.633 56.400 -0.161 0.000 0.873 444 E CB 1.223 30.814 29.700 -0.181 0.000 1.029 444 E HN 0.916 nan 8.360 nan 0.000 0.419 445 T N 0.390 114.845 114.554 -0.166 0.000 3.038 445 T HA 0.127 4.477 4.350 -0.001 0.000 0.244 445 T C 0.891 175.536 174.700 -0.091 0.000 1.016 445 T CA 0.207 62.259 62.100 -0.079 0.000 1.098 445 T CB 0.661 69.514 68.868 -0.024 0.000 0.954 445 T HN 0.364 nan 8.240 nan 0.000 0.469 446 T N 0.124 114.593 114.554 -0.142 0.000 2.665 446 T HA 0.440 4.790 4.350 -0.001 0.000 0.303 446 T C -1.714 172.888 174.700 -0.164 0.000 1.334 446 T CA -0.944 61.088 62.100 -0.114 0.000 1.011 446 T CB 1.803 70.632 68.868 -0.065 0.000 1.573 446 T HN 0.311 nan 8.240 nan 0.000 0.492 447 R N 1.307 121.740 120.500 -0.112 0.000 2.522 447 R HA 0.167 4.507 4.340 -0.001 0.000 0.284 447 R C 0.287 176.521 176.300 -0.110 0.000 1.032 447 R CA 1.315 57.350 56.100 -0.109 0.000 1.049 447 R CB -0.492 29.770 30.300 -0.062 0.000 0.956 447 R HN 0.840 nan 8.270 nan 0.000 0.422 448 N N 1.403 120.030 118.700 -0.122 0.000 2.741 448 N HA -0.256 4.483 4.740 -0.001 0.000 0.250 448 N C -1.151 174.341 175.510 -0.029 0.000 1.115 448 N CA 1.120 54.144 53.050 -0.044 0.000 0.724 448 N CB -0.568 37.899 38.487 -0.033 0.000 1.090 448 N HN 0.711 nan 8.380 nan 0.000 0.558 449 E N -0.086 119.993 120.200 -0.202 0.000 2.321 449 E HA 0.461 4.810 4.350 -0.001 0.000 0.278 449 E C -1.559 174.889 176.600 -0.254 0.000 0.902 449 E CA -0.621 55.739 56.400 -0.066 0.000 0.758 449 E CB 1.299 30.982 29.700 -0.028 0.000 1.213 449 E HN 0.178 nan 8.360 nan 0.000 0.426 450 Y N 1.234 121.586 120.300 0.087 0.000 2.581 450 Y HA 0.438 4.987 4.550 -0.001 0.000 0.345 450 Y C -0.183 175.766 175.900 0.083 0.000 1.036 450 Y CA -1.292 56.854 58.100 0.076 0.000 1.042 450 Y CB 1.859 40.365 38.460 0.077 0.000 1.289 450 Y HN 0.379 nan 8.280 nan 0.000 0.471 451 N N 1.057 119.885 118.700 0.213 0.000 2.437 451 N HA 0.413 5.152 4.740 -0.001 0.000 0.259 451 N C -1.350 174.222 175.510 0.104 0.000 0.983 451 N CA -0.372 52.759 53.050 0.134 0.000 0.937 451 N CB 1.790 40.330 38.487 0.089 0.000 1.122 451 N HN 0.306 nan 8.380 nan 0.000 0.499 452 V N 1.734 121.675 119.914 0.046 0.000 2.383 452 V HA 0.279 4.399 4.120 -0.001 0.000 0.275 452 V C 0.554 176.624 176.094 -0.041 0.000 1.036 452 V CA -0.632 61.659 62.300 -0.015 0.000 0.889 452 V CB 1.221 32.995 31.823 -0.083 0.000 0.985 452 V HN 0.555 nan 8.190 nan 0.000 0.459 453 S N 3.542 119.230 115.700 -0.020 0.000 2.564 453 S HA 0.301 4.770 4.470 -0.001 0.000 0.278 453 S C 0.225 174.808 174.600 -0.028 0.000 1.333 453 S CA -0.549 57.641 58.200 -0.017 0.000 1.048 453 S CB 1.339 64.535 63.200 -0.008 0.000 0.900 453 S HN 0.826 nan 8.310 nan 0.000 0.505 454 V N 1.673 121.575 119.914 -0.020 0.000 2.963 454 V HA 0.321 4.441 4.120 -0.001 0.000 0.306 454 V C -2.449 173.612 176.094 -0.054 0.000 1.077 454 V CA -1.863 60.433 62.300 -0.007 0.000 1.124 454 V CB -0.786 31.039 31.823 0.004 0.000 0.987 454 V HN 0.568 nan 8.190 nan 0.000 0.487 455 P HA 0.100 nan 4.420 nan 0.000 0.268 455 P C 0.661 177.892 177.300 -0.115 0.000 1.208 455 P CA -0.148 62.865 63.100 -0.146 0.000 0.777 455 P CB 0.436 31.976 31.700 -0.267 0.000 0.875 456 K N 1.700 122.050 120.400 -0.084 0.000 2.032 456 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 456 K C 0.142 176.702 176.600 -0.068 0.000 1.048 456 K CA 1.496 57.747 56.287 -0.061 0.000 0.927 456 K CB 0.021 32.492 32.500 -0.047 0.000 0.712 456 K HN 0.372 nan 8.250 nan 0.000 0.441 457 K N 1.833 122.180 120.400 -0.087 0.000 2.185 457 K HA 0.099 4.419 4.320 -0.001 0.000 0.269 457 K C -0.577 175.940 176.600 -0.138 0.000 0.987 457 K CA -0.677 55.557 56.287 -0.088 0.000 0.865 457 K CB 1.233 33.690 32.500 -0.071 0.000 1.090 457 K HN 0.019 nan 8.250 nan 0.000 0.450 458 N N 3.740 122.368 118.700 -0.120 0.000 2.438 458 N HA 0.017 4.757 4.740 -0.001 0.000 0.267 458 N C -1.772 173.642 175.510 -0.160 0.000 1.222 458 N CA -1.244 51.713 53.050 -0.154 0.000 0.930 458 N CB 0.959 39.397 38.487 -0.082 0.000 1.083 458 N HN 0.328 nan 8.380 nan 0.000 0.476 459 P HA 0.035 nan 4.420 nan 0.000 0.219 459 P C 0.469 177.755 177.300 -0.024 0.000 1.146 459 P CA 1.168 64.174 63.100 -0.157 0.000 0.808 459 P CB 0.002 31.549 31.700 -0.255 0.000 0.779 460 G N -0.305 108.492 108.800 -0.005 0.000 2.143 460 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.248 460 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.248 460 G C -0.111 174.834 174.900 0.074 0.000 0.991 460 G CA 0.412 45.532 45.100 0.033 0.000 0.689 460 G HN 0.575 nan 8.290 nan 0.000 0.522 461 E N -2.027 118.239 120.200 0.109 0.000 2.417 461 E HA 0.529 4.878 4.350 -0.001 0.000 0.280 461 E C -3.350 173.318 176.600 0.113 0.000 1.112 461 E CA -2.102 54.376 56.400 0.130 0.000 0.863 461 E CB 0.338 30.166 29.700 0.214 0.000 1.346 461 E HN 0.030 nan 8.360 nan 0.000 0.443 462 P HA 0.123 nan 4.420 nan 0.000 0.268 462 P C -1.361 175.790 177.300 -0.248 0.000 1.205 462 P CA 0.379 63.294 63.100 -0.310 0.000 0.771 462 P CB -0.133 31.048 31.700 -0.864 0.000 0.858 463 Y N -0.180 119.830 120.300 -0.483 0.000 2.677 463 Y HA 0.789 5.339 4.550 -0.001 0.000 0.334 463 Y C -1.615 174.048 175.900 -0.394 0.000 1.154 463 Y CA -1.500 56.229 58.100 -0.617 0.000 1.070 463 Y CB 0.767 39.094 38.460 -0.221 0.000 1.294 463 Y HN 0.054 nan 8.280 nan 0.000 0.475 464 V N 2.863 122.773 119.914 -0.007 0.000 2.588 464 V HA 0.486 4.605 4.120 -0.001 0.000 0.304 464 V C -0.603 175.586 176.094 0.159 0.000 1.042 464 V CA -0.782 61.539 62.300 0.036 0.000 0.877 464 V CB 1.711 33.591 31.823 0.096 0.000 0.996 464 V HN 0.697 nan 8.190 nan 0.000 0.425 465 I N 3.692 124.305 120.570 0.071 0.000 2.406 465 I HA 0.434 4.603 4.170 -0.001 0.000 0.290 465 I C -0.144 176.007 176.117 0.057 0.000 0.999 465 I CA -0.417 60.918 61.300 0.059 0.000 1.124 465 I CB 1.912 39.902 38.000 -0.016 0.000 1.289 465 I HN 0.631 nan 8.210 nan 0.000 0.441 466 Q N 6.655 126.493 119.800 0.062 0.000 2.274 466 Q HA 0.511 4.850 4.340 -0.001 0.000 0.256 466 Q C -1.467 174.481 176.000 -0.087 0.000 0.927 466 Q CA -0.575 55.221 55.803 -0.011 0.000 0.939 466 Q CB 1.206 29.965 28.738 0.035 0.000 1.201 466 Q HN 0.592 nan 8.270 nan 0.000 0.426 467 L N 4.047 125.179 121.223 -0.152 0.000 2.289 467 L HA 0.443 4.782 4.340 -0.001 0.000 0.285 467 L C 0.007 176.789 176.870 -0.147 0.000 1.049 467 L CA -0.574 54.186 54.840 -0.133 0.000 0.804 467 L CB 1.303 43.288 42.059 -0.123 0.000 1.195 467 L HN 0.528 nan 8.230 nan 0.000 0.428 468 K N 3.513 123.850 120.400 -0.105 0.000 2.276 468 K HA 0.460 4.779 4.320 -0.001 0.000 0.285 468 K C -0.557 175.998 176.600 -0.076 0.000 1.062 468 K CA -0.454 55.781 56.287 -0.086 0.000 0.918 468 K CB 1.156 33.620 32.500 -0.060 0.000 1.055 468 K HN 0.495 nan 8.250 nan 0.000 0.477 469 V N -0.140 119.740 119.914 -0.056 0.000 3.177 469 V HA 0.982 5.101 4.120 -0.001 0.000 0.319 469 V C -0.624 175.463 176.094 -0.013 0.000 1.125 469 V CA -0.898 61.387 62.300 -0.025 0.000 1.029 469 V CB 1.493 33.335 31.823 0.031 0.000 1.119 469 V HN 0.897 nan 8.190 nan 0.000 0.452 470 R N 0.013 120.514 120.500 0.001 0.000 2.629 470 R HA 0.908 5.248 4.340 -0.001 0.000 0.266 470 R C 0.256 176.562 176.300 0.010 0.000 1.051 470 R CA -0.191 55.912 56.100 0.005 0.000 0.895 470 R CB 0.642 30.945 30.300 0.004 0.000 1.246 470 R HN 2.667 nan 8.270 nan 0.000 0.459 471 A N 0.000 122.825 122.820 0.009 0.000 2.254 471 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 471 A CA 0.000 52.041 52.037 0.007 0.000 0.836 471 A CB 0.000 19.005 19.000 0.008 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486