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 2wvs_1_D 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 SGYQRRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRAA 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 0.000 176.600 176.600 0.000 0.000 1.382 35 E CA 0.000 56.403 56.400 0.004 0.000 0.976 35 E CB 0.000 29.703 29.700 0.004 0.000 0.812 36 I N 3.765 124.335 120.570 0.001 0.000 2.533 36 I HA 0.284 4.456 4.170 0.002 0.000 0.284 36 I C -1.748 174.362 176.117 -0.012 0.000 1.109 36 I CA -1.768 59.530 61.300 -0.003 0.000 1.412 36 I CB 0.434 38.435 38.000 0.002 0.000 1.396 36 I HN 0.307 nan 8.210 nan 0.000 0.543 37 P HA 0.358 nan 4.420 nan 0.000 0.271 37 P C -0.950 176.321 177.300 -0.048 0.000 1.216 37 P CA -0.035 63.045 63.100 -0.033 0.000 0.771 37 P CB 0.627 32.307 31.700 -0.033 0.000 0.864 38 L N 2.735 123.915 121.223 -0.072 0.000 2.472 38 L HA 0.378 4.719 4.340 0.002 0.000 0.260 38 L C 1.023 177.776 176.870 -0.194 0.000 0.963 38 L CA -0.595 54.180 54.840 -0.108 0.000 0.829 38 L CB 2.715 44.738 42.059 -0.061 0.000 1.348 38 L HN 0.264 nan 8.230 nan 0.000 0.408 39 K N 1.119 121.284 120.400 -0.391 0.000 2.348 39 K HA 0.154 4.475 4.320 0.002 0.000 0.194 39 K C -0.353 175.882 176.600 -0.609 0.000 1.052 39 K CA 0.669 56.585 56.287 -0.618 0.000 1.004 39 K CB 0.511 32.436 32.500 -0.959 0.000 0.873 39 K HN 0.424 nan 8.250 nan 0.000 0.523 40 Y N -0.011 120.298 120.300 0.015 0.000 2.617 40 Y HA 0.353 4.904 4.550 0.002 0.000 0.328 40 Y C 0.587 176.469 175.900 -0.031 0.000 0.946 40 Y CA -1.044 57.054 58.100 -0.003 0.000 1.241 40 Y CB 0.490 38.966 38.460 0.027 0.000 1.226 40 Y HN -0.094 nan 8.280 nan 0.000 0.582 41 G N 0.267 109.082 108.800 0.026 0.000 2.583 41 G HA2 0.614 4.575 3.960 0.002 0.000 0.280 41 G HA3 0.614 4.575 3.960 0.002 0.000 0.280 41 G C -0.265 174.619 174.900 -0.026 0.000 1.376 41 G CA -0.614 44.485 45.100 -0.003 0.000 1.043 41 G HN 0.447 nan 8.290 nan 0.000 0.538 42 A N -1.118 121.676 122.820 -0.043 0.000 2.561 42 A HA 0.422 4.743 4.320 0.002 0.000 0.234 42 A C 1.501 179.058 177.584 -0.046 0.000 1.055 42 A CA 1.036 53.034 52.037 -0.064 0.000 0.756 42 A CB 0.006 18.971 19.000 -0.058 0.000 0.986 42 A HN 1.134 nan 8.150 nan 0.000 0.505 43 T N 0.189 114.709 114.554 -0.056 0.000 3.044 43 T HA 0.059 4.410 4.350 0.002 0.000 0.237 43 T C 0.730 175.414 174.700 -0.027 0.000 1.001 43 T CA 0.199 62.275 62.100 -0.040 0.000 1.160 43 T CB -0.442 68.396 68.868 -0.051 0.000 0.889 43 T HN 0.559 nan 8.240 nan 0.000 0.442 44 N N 2.523 121.205 118.700 -0.030 0.000 2.458 44 N HA 0.101 4.842 4.740 0.002 0.000 0.258 44 N C 0.919 176.438 175.510 0.014 0.000 1.219 44 N CA -0.006 53.041 53.050 -0.005 0.000 0.902 44 N CB 0.956 39.443 38.487 -0.001 0.000 1.076 44 N HN 0.347 nan 8.380 nan 0.000 0.455 45 E N 1.754 121.971 120.200 0.029 0.000 2.002 45 E HA 0.014 4.365 4.350 0.002 0.000 0.196 45 E C 1.064 177.708 176.600 0.074 0.000 0.974 45 E CA 0.769 57.196 56.400 0.045 0.000 0.853 45 E CB -0.357 29.369 29.700 0.043 0.000 0.808 45 E HN 0.668 nan 8.360 nan 0.000 0.492 46 G N 0.369 109.220 108.800 0.086 0.000 3.022 46 G HA2 0.202 4.163 3.960 0.002 0.000 0.157 46 G HA3 0.202 4.163 3.960 0.002 0.000 0.157 46 G C -0.426 174.554 174.900 0.133 0.000 1.468 46 G CA -0.381 44.793 45.100 0.124 0.000 1.058 46 G HN 0.076 nan 8.290 nan 0.000 0.581 47 K N 0.786 121.274 120.400 0.147 0.000 2.350 47 K HA 0.211 4.532 4.320 0.002 0.000 0.279 47 K C 0.226 176.882 176.600 0.094 0.000 1.027 47 K CA 0.043 56.414 56.287 0.141 0.000 0.969 47 K CB 0.901 33.491 32.500 0.151 0.000 0.954 47 K HN 0.212 nan 8.250 nan 0.000 0.474 48 R N 2.093 122.638 120.500 0.074 0.000 2.537 48 R HA -0.040 4.301 4.340 0.002 0.000 0.280 48 R C 0.485 176.816 176.300 0.050 0.000 1.058 48 R CA 0.300 56.427 56.100 0.046 0.000 1.057 48 R CB 0.501 30.813 30.300 0.020 0.000 0.973 48 R HN 0.507 nan 8.270 nan 0.000 0.438 49 Q N 1.856 121.682 119.800 0.044 0.000 2.135 49 Q HA 0.035 4.376 4.340 0.002 0.000 0.222 49 Q C -0.548 175.474 176.000 0.036 0.000 0.808 49 Q CA 0.023 55.854 55.803 0.046 0.000 1.049 49 Q CB 0.666 29.434 28.738 0.050 0.000 1.168 49 Q HN 0.707 nan 8.270 nan 0.000 0.483 50 D N -0.081 120.336 120.400 0.028 0.000 2.368 50 D HA 0.042 4.683 4.640 0.002 0.000 0.240 50 D C -1.842 174.474 176.300 0.027 0.000 1.169 50 D CA -1.361 52.653 54.000 0.023 0.000 0.906 50 D CB 1.367 42.176 40.800 0.015 0.000 1.187 50 D HN -0.196 nan 8.370 nan 0.000 0.435 51 P HA -0.203 nan 4.420 nan 0.000 0.216 51 P C 1.422 178.740 177.300 0.030 0.000 1.153 51 P CA 2.398 65.514 63.100 0.026 0.000 0.858 51 P CB -0.067 31.645 31.700 0.020 0.000 0.789 52 A N -1.057 121.779 122.820 0.026 0.000 1.873 52 A HA -0.271 4.050 4.320 0.002 0.000 0.218 52 A C 2.297 179.915 177.584 0.055 0.000 1.193 52 A CA 2.613 54.670 52.037 0.033 0.000 0.629 52 A CB -1.571 17.441 19.000 0.019 0.000 0.826 52 A HN 0.115 nan 8.150 nan 0.000 0.447 53 M N -0.345 119.277 119.600 0.036 0.000 2.086 53 M HA -0.165 4.316 4.480 0.002 0.000 0.261 53 M C 2.199 178.554 176.300 0.091 0.000 1.067 53 M CA 1.903 57.225 55.300 0.036 0.000 1.116 53 M CB -0.651 31.949 32.600 0.001 0.000 1.348 53 M HN 0.542 nan 8.290 nan 0.000 0.407 54 Q N -0.714 119.127 119.800 0.069 0.000 2.135 54 Q HA -0.254 4.087 4.340 0.002 0.000 0.204 54 Q C 2.073 178.114 176.000 0.069 0.000 0.981 54 Q CA 1.629 57.474 55.803 0.071 0.000 0.856 54 Q CB -0.281 28.490 28.738 0.054 0.000 0.902 54 Q HN 0.277 nan 8.270 nan 0.000 0.425 55 K N 0.895 121.330 120.400 0.060 0.000 2.026 55 K HA -0.161 4.160 4.320 0.002 0.000 0.208 55 K C 1.565 178.171 176.600 0.011 0.000 1.048 55 K CA 1.308 57.613 56.287 0.030 0.000 0.929 55 K CB -0.706 31.807 32.500 0.022 0.000 0.713 55 K HN 0.194 nan 8.250 nan 0.000 0.439 56 F N 1.210 121.088 119.950 -0.119 0.000 2.120 56 F HA -0.238 4.290 4.527 0.002 0.000 0.300 56 F C 2.404 178.070 175.800 -0.223 0.000 1.095 56 F CA 2.110 59.982 58.000 -0.214 0.000 1.249 56 F CB -0.133 38.748 39.000 -0.200 0.000 0.995 56 F HN 0.062 nan 8.300 nan 0.000 0.480 57 R N 0.225 120.846 120.500 0.201 0.000 2.062 57 R HA -0.130 4.211 4.340 0.002 0.000 0.229 57 R C 1.752 178.068 176.300 0.026 0.000 1.128 57 R CA 1.896 58.078 56.100 0.136 0.000 0.960 57 R CB -0.497 29.889 30.300 0.142 0.000 0.855 57 R HN 0.209 nan 8.270 nan 0.000 0.432 58 D N 0.539 120.958 120.400 0.031 0.000 2.264 58 D HA -0.100 4.541 4.640 0.002 0.000 0.208 58 D C 1.367 177.696 176.300 0.048 0.000 0.966 58 D CA 0.596 54.623 54.000 0.046 0.000 0.864 58 D CB -0.326 40.501 40.800 0.046 0.000 0.933 58 D HN 0.228 nan 8.370 nan 0.000 0.499 59 N N 0.912 119.594 118.700 -0.031 0.000 2.061 59 N HA -0.179 4.562 4.740 0.002 0.000 0.193 59 N C 1.171 176.769 175.510 0.145 0.000 1.030 59 N CA 0.925 53.970 53.050 -0.009 0.000 0.856 59 N CB 0.067 38.411 38.487 -0.238 0.000 1.023 59 N HN 0.045 nan 8.380 nan 0.000 0.424 60 R N -1.701 118.837 120.500 0.064 0.000 1.732 60 R HA -0.234 4.107 4.340 0.002 0.000 0.091 60 R C 0.208 176.593 176.300 0.142 0.000 0.933 60 R CA 1.276 57.423 56.100 0.079 0.000 1.938 60 R CB -1.783 28.557 30.300 0.066 0.000 0.530 60 R HN 0.376 nan 8.270 nan 0.000 0.704 61 L N 0.953 122.295 121.223 0.198 0.000 2.296 61 L HA 0.700 5.041 4.340 0.002 0.000 0.286 61 L C 0.310 177.116 176.870 -0.107 0.000 1.023 61 L CA 0.447 55.332 54.840 0.076 0.000 0.812 61 L CB 1.632 43.762 42.059 0.118 0.000 1.223 61 L HN 0.385 nan 8.230 nan 0.000 0.421 62 G N 2.987 111.526 108.800 -0.434 0.000 2.680 62 G HA2 0.818 4.779 3.960 0.002 0.000 0.290 62 G HA3 0.818 4.779 3.960 0.002 0.000 0.290 62 G C -1.815 172.802 174.900 -0.471 0.000 1.355 62 G CA -0.316 44.208 45.100 -0.960 0.000 0.903 62 G HN 0.906 nan 8.290 nan 0.000 0.474 63 A N -0.487 122.081 122.820 -0.421 0.000 2.320 63 A HA 0.831 5.153 4.320 0.002 0.000 0.334 63 A C -1.474 176.072 177.584 -0.063 0.000 1.147 63 A CA -0.654 51.353 52.037 -0.050 0.000 0.820 63 A CB 1.166 20.208 19.000 0.070 0.000 1.218 63 A HN 0.629 nan 8.150 nan 0.000 0.482 64 F N 1.188 121.212 119.950 0.125 0.000 2.480 64 F HA 0.580 5.108 4.527 0.001 0.000 0.329 64 F C -0.378 175.617 175.800 0.325 0.000 1.091 64 F CA -0.810 57.291 58.000 0.168 0.000 0.972 64 F CB 1.488 40.646 39.000 0.263 0.000 1.150 64 F HN 0.269 nan 8.300 nan 0.000 0.467 65 I N 4.338 125.306 120.570 0.663 0.000 2.382 65 I HA 0.181 4.352 4.170 0.002 0.000 0.286 65 I C -0.908 175.509 176.117 0.499 0.000 1.002 65 I CA -0.628 61.019 61.300 0.578 0.000 1.135 65 I CB 1.195 39.514 38.000 0.531 0.000 1.288 65 I HN 0.540 nan 8.210 nan 0.000 0.448 66 H N 5.751 125.123 119.070 0.503 0.000 2.641 66 H HA 0.324 4.881 4.556 0.002 0.000 0.295 66 H C -1.207 174.552 175.328 0.718 0.000 1.070 66 H CA 0.063 56.391 56.048 0.465 0.000 1.257 66 H CB 0.816 30.752 29.762 0.290 0.000 1.393 66 H HN 0.475 nan 8.280 nan 0.000 0.464 67 W N 3.583 125.178 121.300 0.491 0.000 2.884 67 W HA 0.566 5.227 4.660 0.002 0.000 0.336 67 W C -0.575 176.004 176.519 0.100 0.000 1.038 67 W CA -0.729 56.849 57.345 0.389 0.000 1.247 67 W CB 1.541 31.267 29.460 0.443 0.000 1.351 67 W HN 0.711 nan 8.180 nan 0.000 0.446 68 G N 2.568 111.081 108.800 -0.478 0.000 2.561 68 G HA2 0.253 4.214 3.960 0.002 0.000 0.310 68 G HA3 0.253 4.214 3.960 0.002 0.000 0.310 68 G C -0.128 174.213 174.900 -0.932 0.000 1.292 68 G CA -0.690 43.896 45.100 -0.856 0.000 0.811 68 G HN 0.361 nan 8.290 nan 0.000 0.482 69 L N -0.156 120.595 121.223 -0.787 0.000 2.083 69 L HA -0.085 4.257 4.340 0.002 0.000 0.209 69 L C 2.827 179.523 176.870 -0.290 0.000 1.083 69 L CA 1.845 56.322 54.840 -0.604 0.000 0.752 69 L CB -0.796 40.810 42.059 -0.755 0.000 0.899 69 L HN 0.720 nan 8.230 nan 0.000 0.433 70 Y N -0.365 120.068 120.300 0.221 0.000 2.271 70 Y HA -0.280 4.271 4.550 0.002 0.000 0.284 70 Y C 2.402 178.500 175.900 0.329 0.000 1.189 70 Y CA 0.681 59.023 58.100 0.403 0.000 1.229 70 Y CB -1.533 37.197 38.460 0.451 0.000 0.973 70 Y HN 0.088 nan 8.280 nan 0.000 0.537 71 A N 0.745 123.770 122.820 0.341 0.000 2.070 71 A HA -0.043 4.278 4.320 0.002 0.000 0.220 71 A C 2.200 179.942 177.584 0.264 0.000 1.159 71 A CA 1.590 53.896 52.037 0.449 0.000 0.656 71 A CB -0.980 18.306 19.000 0.476 0.000 0.800 71 A HN 0.613 nan 8.150 nan 0.000 0.453 72 I N 0.228 120.880 120.570 0.137 0.000 2.235 72 I HA -0.083 4.088 4.170 0.002 0.000 0.241 72 I C -0.206 175.976 176.117 0.109 0.000 1.085 72 I CA 0.989 62.318 61.300 0.048 0.000 1.378 72 I CB -0.880 37.091 38.000 -0.048 0.000 1.076 72 I HN 0.231 nan 8.210 nan 0.000 0.415 73 P HA -0.026 nan 4.420 nan 0.000 0.225 73 P C 1.034 178.498 177.300 0.272 0.000 1.156 73 P CA 1.322 64.570 63.100 0.247 0.000 0.787 73 P CB -0.044 31.913 31.700 0.429 0.000 0.802 74 G N 0.083 109.083 108.800 0.332 0.000 2.305 74 G HA2 -0.117 3.844 3.960 0.002 0.000 0.287 74 G HA3 -0.117 3.844 3.960 0.002 0.000 0.287 74 G C 0.909 175.801 174.900 -0.015 0.000 1.036 74 G CA 0.514 45.809 45.100 0.325 0.000 0.887 74 G HN 0.698 nan 8.290 nan 0.000 0.505 75 G N -1.434 107.430 108.800 0.107 0.000 2.176 75 G HA2 -0.202 3.759 3.960 0.002 0.000 0.253 75 G HA3 -0.202 3.759 3.960 0.002 0.000 0.253 75 G C 0.115 175.165 174.900 0.251 0.000 0.979 75 G CA 1.177 46.292 45.100 0.025 0.000 0.641 75 G HN 1.431 nan 8.290 nan 0.000 0.530 76 E N -0.510 119.860 120.200 0.284 0.000 2.195 76 E HA 0.585 4.936 4.350 0.002 0.000 0.271 76 E C -1.019 175.892 176.600 0.518 0.000 0.923 76 E CA -1.316 55.315 56.400 0.385 0.000 0.790 76 E CB 1.164 31.004 29.700 0.234 0.000 1.155 76 E HN 0.274 nan 8.360 nan 0.000 0.402 77 W N 4.976 126.472 121.300 0.327 0.000 3.211 77 W HA 0.222 4.883 4.660 0.002 0.000 0.335 77 W C -0.962 175.706 176.519 0.249 0.000 1.113 77 W CA -0.489 57.012 57.345 0.260 0.000 1.235 77 W CB 0.865 30.463 29.460 0.231 0.000 1.365 77 W HN 0.857 nan 8.180 nan 0.000 0.476 78 N N 3.475 121.973 118.700 -0.337 0.000 2.707 78 N HA -0.228 4.514 4.740 0.002 0.000 0.253 78 N C 0.883 176.413 175.510 0.033 0.000 0.998 78 N CA 1.268 54.214 53.050 -0.174 0.000 0.751 78 N CB -0.987 37.456 38.487 -0.074 0.000 0.920 78 N HN 0.920 nan 8.380 nan 0.000 0.539 79 G N -0.573 108.253 108.800 0.045 0.000 2.155 79 G HA2 -0.376 3.586 3.960 0.002 0.000 0.257 79 G HA3 -0.376 3.586 3.960 0.002 0.000 0.257 79 G C -0.026 174.935 174.900 0.101 0.000 0.983 79 G CA 0.753 45.893 45.100 0.067 0.000 0.676 79 G HN 0.516 nan 8.290 nan 0.000 0.528 80 K N 0.456 120.962 120.400 0.176 0.000 2.323 80 K HA 0.555 4.876 4.320 0.002 0.000 0.259 80 K C 0.158 176.867 176.600 0.182 0.000 0.947 80 K CA -0.736 55.612 56.287 0.100 0.000 0.819 80 K CB 1.761 34.242 32.500 -0.031 0.000 1.109 80 K HN -0.007 nan 8.250 nan 0.000 0.429 81 V N 5.553 125.533 119.914 0.109 0.000 2.470 81 V HA 0.100 4.221 4.120 0.002 0.000 0.276 81 V C -0.514 175.666 176.094 0.143 0.000 1.040 81 V CA -0.228 62.198 62.300 0.211 0.000 1.008 81 V CB -0.205 31.729 31.823 0.185 0.000 0.990 81 V HN 0.581 nan 8.190 nan 0.000 0.477 82 Y N 2.796 123.253 120.300 0.262 0.000 2.327 82 Y HA 0.409 4.960 4.550 0.002 0.000 0.336 82 Y C 1.528 177.572 175.900 0.239 0.000 1.035 82 Y CA -0.118 58.113 58.100 0.219 0.000 1.165 82 Y CB 1.407 40.042 38.460 0.293 0.000 1.181 82 Y HN 0.697 nan 8.280 nan 0.000 0.494 83 G N 2.398 111.275 108.800 0.129 0.000 2.484 83 G HA2 -0.005 3.956 3.960 0.002 0.000 0.218 83 G HA3 -0.005 3.956 3.960 0.002 0.000 0.218 83 G C 0.938 175.799 174.900 -0.065 0.000 1.130 83 G CA 0.460 45.559 45.100 -0.001 0.000 0.784 83 G HN 0.859 nan 8.290 nan 0.000 0.543 84 G N -0.239 108.470 108.800 -0.152 0.000 2.570 84 G HA2 0.460 4.421 3.960 0.002 0.000 0.276 84 G HA3 0.460 4.421 3.960 0.002 0.000 0.276 84 G C 0.321 175.446 174.900 0.376 0.000 1.346 84 G CA 0.080 45.069 45.100 -0.185 0.000 1.034 84 G HN 0.572 nan 8.290 nan 0.000 0.512 85 A N -0.476 122.720 122.820 0.627 0.000 2.476 85 A HA 0.507 4.828 4.320 0.002 0.000 0.275 85 A C 1.767 179.776 177.584 0.708 0.000 1.133 85 A CA 0.705 53.092 52.037 0.583 0.000 0.797 85 A CB -0.072 19.248 19.000 0.532 0.000 1.081 85 A HN 1.664 nan 8.150 nan 0.000 0.510 86 A N 2.807 125.967 122.820 0.566 0.000 1.940 86 A HA -0.231 4.091 4.320 0.002 0.000 0.221 86 A C 1.933 179.700 177.584 0.304 0.000 1.190 86 A CA 2.003 54.336 52.037 0.492 0.000 0.647 86 A CB -0.393 18.878 19.000 0.451 0.000 0.821 86 A HN 0.961 nan 8.150 nan 0.000 0.457 87 E N -1.522 118.696 120.200 0.031 0.000 2.401 87 E HA -0.209 4.142 4.350 0.002 0.000 0.199 87 E C 1.086 177.569 176.600 -0.194 0.000 1.023 87 E CA 0.927 57.034 56.400 -0.489 0.000 0.859 87 E CB -0.476 28.447 29.700 -1.294 0.000 0.780 87 E HN 0.836 nan 8.360 nan 0.000 0.523 88 W N 0.431 121.623 121.300 -0.180 0.000 3.220 88 W HA 0.262 4.923 4.660 0.001 0.000 0.328 88 W C 1.623 177.584 176.519 -0.930 0.000 1.205 88 W CA -0.530 56.531 57.345 -0.474 0.000 1.773 88 W CB 0.049 29.087 29.460 -0.704 0.000 1.086 88 W HN 0.074 nan 8.180 nan 0.000 0.622 89 L N 1.699 122.733 121.223 -0.315 0.000 2.089 89 L HA -0.249 4.092 4.340 0.002 0.000 0.213 89 L C 2.486 178.964 176.870 -0.653 0.000 1.079 89 L CA 1.946 56.621 54.840 -0.275 0.000 0.758 89 L CB -0.620 41.527 42.059 0.146 0.000 0.891 89 L HN -0.052 nan 8.230 nan 0.000 0.433 90 K N -1.266 118.459 120.400 -1.125 0.000 2.113 90 K HA -0.215 4.106 4.320 0.002 0.000 0.208 90 K C 2.289 178.348 176.600 -0.903 0.000 1.047 90 K CA 1.700 57.203 56.287 -1.306 0.000 0.928 90 K CB -0.234 31.235 32.500 -1.719 0.000 0.716 90 K HN 0.472 nan 8.250 nan 0.000 0.446 91 S N -0.318 114.853 115.700 -0.882 0.000 2.357 91 S HA -0.097 4.374 4.470 0.002 0.000 0.221 91 S C 1.707 176.155 174.600 -0.254 0.000 1.031 91 S CA 0.915 58.731 58.200 -0.640 0.000 0.982 91 S CB -0.346 62.531 63.200 -0.539 0.000 0.853 91 S HN 0.532 nan 8.310 nan 0.000 0.458 92 W N 1.255 122.462 121.300 -0.154 0.000 2.358 92 W HA 0.034 4.695 4.660 0.001 0.000 0.303 92 W C 2.426 178.799 176.519 -0.243 0.000 1.208 92 W CA 0.320 57.589 57.345 -0.127 0.000 1.274 92 W CB -0.237 29.144 29.460 -0.131 0.000 1.138 92 W HN 0.359 nan 8.180 nan 0.000 0.515 93 A N -0.112 122.515 122.820 -0.322 0.000 2.345 93 A HA 0.146 4.467 4.320 0.002 0.000 0.225 93 A C 0.907 178.414 177.584 -0.129 0.000 1.243 93 A CA 0.064 51.947 52.037 -0.257 0.000 0.875 93 A CB -0.300 18.417 19.000 -0.473 0.000 0.929 93 A HN 0.133 nan 8.150 nan 0.000 0.502 94 K N -0.847 119.454 120.400 -0.165 0.000 3.069 94 K HA -0.129 4.192 4.320 0.002 0.000 0.267 94 K C -0.245 176.249 176.600 -0.178 0.000 1.082 94 K CA 0.848 57.050 56.287 -0.143 0.000 0.782 94 K CB -2.798 29.692 32.500 -0.018 0.000 1.230 94 K HN 0.364 nan 8.250 nan 0.000 0.488 95 V N 2.144 121.867 119.914 -0.319 0.000 2.488 95 V HA 0.162 4.283 4.120 0.002 0.000 0.277 95 V C -1.130 174.840 176.094 -0.206 0.000 1.046 95 V CA -1.197 60.944 62.300 -0.265 0.000 0.986 95 V CB 0.781 32.313 31.823 -0.485 0.000 0.989 95 V HN 0.081 nan 8.190 nan 0.000 0.475 96 P HA 0.181 nan 4.420 nan 0.000 0.274 96 P C 0.649 177.933 177.300 -0.028 0.000 1.237 96 P CA -0.158 62.904 63.100 -0.063 0.000 0.793 96 P CB 1.093 32.791 31.700 -0.003 0.000 0.977 97 A N 2.392 125.186 122.820 -0.043 0.000 1.892 97 A HA -0.267 4.055 4.320 0.002 0.000 0.218 97 A C 1.657 179.246 177.584 0.009 0.000 1.188 97 A CA 2.521 54.545 52.037 -0.021 0.000 0.631 97 A CB -1.694 17.286 19.000 -0.033 0.000 0.822 97 A HN 0.557 nan 8.150 nan 0.000 0.447 98 D N -0.723 119.694 120.400 0.029 0.000 2.103 98 D HA -0.199 4.442 4.640 0.002 0.000 0.190 98 D C 1.956 178.301 176.300 0.074 0.000 0.997 98 D CA 1.694 55.726 54.000 0.054 0.000 0.833 98 D CB -0.279 40.559 40.800 0.063 0.000 0.961 98 D HN 0.713 nan 8.370 nan 0.000 0.447 99 E N -0.589 119.675 120.200 0.107 0.000 2.112 99 E HA -0.127 4.224 4.350 0.002 0.000 0.190 99 E C 1.842 178.558 176.600 0.193 0.000 0.979 99 E CA 0.289 56.783 56.400 0.157 0.000 0.814 99 E CB -0.101 29.724 29.700 0.208 0.000 0.762 99 E HN 0.463 nan 8.360 nan 0.000 0.460 100 W N 1.493 122.770 121.300 -0.038 0.000 2.332 100 W HA -0.215 4.446 4.660 0.002 0.000 0.321 100 W C 1.565 178.041 176.519 -0.072 0.000 1.219 100 W CA 1.081 58.364 57.345 -0.104 0.000 1.277 100 W CB -0.416 28.917 29.460 -0.211 0.000 1.161 100 W HN 0.059 nan 8.180 nan 0.000 0.476 101 L N 1.136 122.342 121.223 -0.028 0.000 2.549 101 L HA -0.177 4.164 4.340 0.002 0.000 0.230 101 L C 2.355 179.133 176.870 -0.154 0.000 1.162 101 L CA 1.040 55.773 54.840 -0.179 0.000 0.834 101 L CB -0.787 41.118 42.059 -0.256 0.000 0.947 101 L HN -0.047 nan 8.230 nan 0.000 0.452 102 K N 0.504 120.852 120.400 -0.086 0.000 2.515 102 K HA -0.086 4.235 4.320 0.002 0.000 0.196 102 K C 1.861 178.392 176.600 -0.115 0.000 1.038 102 K CA 0.470 56.727 56.287 -0.049 0.000 0.967 102 K CB 0.039 32.546 32.500 0.012 0.000 0.780 102 K HN 0.343 nan 8.250 nan 0.000 0.483 103 L N 0.171 121.248 121.223 -0.243 0.000 2.201 103 L HA -0.159 4.182 4.340 0.002 0.000 0.212 103 L C 2.173 178.883 176.870 -0.266 0.000 1.105 103 L CA 0.799 55.462 54.840 -0.296 0.000 0.775 103 L CB -0.340 41.403 42.059 -0.526 0.000 0.913 103 L HN 0.275 nan 8.230 nan 0.000 0.440 104 M N -0.299 119.118 119.600 -0.305 0.000 2.143 104 M HA -0.280 4.201 4.480 0.002 0.000 0.258 104 M C 1.511 177.786 176.300 -0.043 0.000 1.071 104 M CA 1.640 56.804 55.300 -0.226 0.000 1.088 104 M CB -0.510 32.010 32.600 -0.132 0.000 1.360 104 M HN 0.215 nan 8.290 nan 0.000 0.404 105 D N -0.131 120.243 120.400 -0.043 0.000 2.310 105 D HA -0.124 4.517 4.640 0.002 0.000 0.212 105 D C 1.668 177.963 176.300 -0.009 0.000 0.965 105 D CA 1.082 55.077 54.000 -0.009 0.000 0.879 105 D CB -0.138 40.654 40.800 -0.015 0.000 0.921 105 D HN 0.548 nan 8.370 nan 0.000 0.510 106 Q N -1.060 118.722 119.800 -0.031 0.000 2.319 106 Q HA 0.017 4.358 4.340 0.002 0.000 0.209 106 Q C 0.520 176.502 176.000 -0.030 0.000 0.884 106 Q CA -0.382 55.397 55.803 -0.040 0.000 0.938 106 Q CB 0.520 29.216 28.738 -0.070 0.000 1.098 106 Q HN 0.337 nan 8.270 nan 0.000 0.517 107 W N 2.664 123.845 121.300 -0.199 0.000 2.771 107 W HA 0.057 4.719 4.660 0.003 0.000 0.407 107 W C -0.605 175.844 176.519 -0.115 0.000 1.221 107 W CA 0.653 57.861 57.345 -0.229 0.000 1.539 107 W CB -0.177 29.117 29.460 -0.278 0.000 1.647 107 W HN 0.059 nan 8.180 nan 0.000 0.469 108 N N 6.846 125.261 118.700 -0.475 0.000 2.751 108 N HA 0.173 4.914 4.740 0.002 0.000 0.234 108 N C -2.584 172.681 175.510 -0.409 0.000 1.403 108 N CA -1.175 51.693 53.050 -0.304 0.000 0.747 108 N CB 0.900 39.364 38.487 -0.040 0.000 1.326 108 N HN 0.003 nan 8.380 nan 0.000 0.532 109 P HA 0.067 nan 4.420 nan 0.000 0.235 109 P C 0.669 177.868 177.300 -0.169 0.000 1.720 109 P CA 0.005 62.806 63.100 -0.498 0.000 1.003 109 P CB -0.025 31.320 31.700 -0.593 0.000 1.968 110 T N 1.282 115.817 114.554 -0.031 0.000 2.731 110 T HA -0.240 4.111 4.350 0.002 0.000 0.259 110 T C 1.346 176.109 174.700 0.105 0.000 1.054 110 T CA 1.862 64.011 62.100 0.081 0.000 1.158 110 T CB -0.270 68.612 68.868 0.023 0.000 0.847 110 T HN 0.466 nan 8.240 nan 0.000 0.470 111 K N -0.102 120.339 120.400 0.069 0.000 2.404 111 K HA 0.181 4.502 4.320 0.002 0.000 0.194 111 K C 0.344 177.011 176.600 0.111 0.000 1.023 111 K CA -0.387 55.945 56.287 0.075 0.000 1.094 111 K CB 0.036 32.561 32.500 0.041 0.000 0.841 111 K HN 0.366 nan 8.250 nan 0.000 0.523 112 F N 3.084 123.025 119.950 -0.017 0.000 2.578 112 F HA -0.021 4.508 4.527 0.002 0.000 0.376 112 F C -0.082 175.656 175.800 -0.103 0.000 1.085 112 F CA -0.008 57.934 58.000 -0.098 0.000 1.260 112 F CB 0.477 39.374 39.000 -0.171 0.000 1.095 112 F HN -0.053 nan 8.300 nan 0.000 0.573 113 D N 5.095 124.842 120.400 -1.088 0.000 2.375 113 D HA 0.319 4.960 4.640 0.002 0.000 0.241 113 D C 0.438 176.043 176.300 -1.158 0.000 1.361 113 D CA 0.087 53.560 54.000 -0.878 0.000 0.995 113 D CB 1.300 41.913 40.800 -0.311 0.000 1.312 113 D HN 0.672 nan 8.370 nan 0.000 0.576 114 A N 4.334 126.348 122.820 -1.344 0.000 1.927 114 A HA -0.262 4.060 4.320 0.002 0.000 0.220 114 A C 1.816 179.141 177.584 -0.432 0.000 1.185 114 A CA 1.670 53.198 52.037 -0.848 0.000 0.639 114 A CB -0.300 18.475 19.000 -0.374 0.000 0.820 114 A HN 0.617 nan 8.150 nan 0.000 0.451 115 K N -0.744 119.481 120.400 -0.291 0.000 2.148 115 K HA -0.117 4.204 4.320 0.002 0.000 0.204 115 K C 2.125 178.667 176.600 -0.096 0.000 1.050 115 K CA 1.497 57.689 56.287 -0.159 0.000 0.942 115 K CB -0.096 32.339 32.500 -0.109 0.000 0.724 115 K HN 0.510 nan 8.250 nan 0.000 0.446 116 K N -0.009 120.345 120.400 -0.077 0.000 2.103 116 K HA -0.116 4.206 4.320 0.002 0.000 0.204 116 K C 1.594 178.289 176.600 0.159 0.000 1.052 116 K CA 0.976 57.285 56.287 0.037 0.000 0.945 116 K CB 0.030 32.567 32.500 0.061 0.000 0.722 116 K HN 0.108 nan 8.250 nan 0.000 0.443 117 W N 0.715 121.912 121.300 -0.172 0.000 2.358 117 W HA -0.058 4.603 4.660 0.001 0.000 0.303 117 W C 2.306 178.763 176.519 -0.104 0.000 1.208 117 W CA 1.169 58.461 57.345 -0.089 0.000 1.274 117 W CB -1.008 28.420 29.460 -0.054 0.000 1.138 117 W HN 0.187 nan 8.180 nan 0.000 0.515 118 A N 0.774 123.602 122.820 0.013 0.000 1.930 118 A HA -0.211 4.110 4.320 0.002 0.000 0.217 118 A C 2.024 179.649 177.584 0.069 0.000 1.175 118 A CA 2.249 54.314 52.037 0.047 0.000 0.627 118 A CB -0.841 18.099 19.000 -0.100 0.000 0.815 118 A HN 0.406 nan 8.150 nan 0.000 0.443 119 K N -0.636 119.768 120.400 0.007 0.000 2.217 119 K HA 0.002 4.324 4.320 0.002 0.000 0.202 119 K C 1.963 178.533 176.600 -0.051 0.000 1.051 119 K CA 1.586 57.863 56.287 -0.016 0.000 0.952 119 K CB -0.327 32.159 32.500 -0.023 0.000 0.736 119 K HN 0.433 nan 8.250 nan 0.000 0.453 120 M N 0.649 120.190 119.600 -0.098 0.000 2.099 120 M HA -0.044 4.437 4.480 0.002 0.000 0.262 120 M C 2.224 178.391 176.300 -0.222 0.000 1.067 120 M CA 1.733 56.901 55.300 -0.219 0.000 1.124 120 M CB -0.196 32.144 32.600 -0.434 0.000 1.353 120 M HN 0.352 nan 8.290 nan 0.000 0.410 121 A N 0.699 123.424 122.820 -0.158 0.000 1.883 121 A HA -0.250 4.071 4.320 0.002 0.000 0.217 121 A C 2.036 179.587 177.584 -0.056 0.000 1.186 121 A CA 2.274 54.241 52.037 -0.117 0.000 0.624 121 A CB -0.759 18.234 19.000 -0.011 0.000 0.822 121 A HN 0.554 nan 8.150 nan 0.000 0.444 122 K N 0.183 120.574 120.400 -0.015 0.000 2.063 122 K HA -0.167 4.154 4.320 0.002 0.000 0.208 122 K C 1.785 178.375 176.600 -0.017 0.000 1.048 122 K CA 2.096 58.375 56.287 -0.013 0.000 0.928 122 K CB -0.267 32.231 32.500 -0.004 0.000 0.713 122 K HN 0.630 nan 8.250 nan 0.000 0.442 123 E N -0.499 119.682 120.200 -0.032 0.000 2.216 123 E HA -0.086 4.265 4.350 0.002 0.000 0.192 123 E C 1.802 178.399 176.600 -0.005 0.000 0.988 123 E CA 0.857 57.243 56.400 -0.023 0.000 0.834 123 E CB -0.034 29.642 29.700 -0.039 0.000 0.772 123 E HN 0.385 nan 8.360 nan 0.000 0.479 124 M N -0.430 119.157 119.600 -0.021 0.000 2.476 124 M HA -0.003 4.478 4.480 0.002 0.000 0.262 124 M C 0.908 177.255 176.300 0.078 0.000 1.079 124 M CA 1.409 56.721 55.300 0.020 0.000 1.104 124 M CB 0.346 32.940 32.600 -0.011 0.000 1.409 124 M HN 0.228 nan 8.290 nan 0.000 0.467 125 G N 1.420 110.263 108.800 0.071 0.000 2.137 125 G HA2 -0.236 3.725 3.960 0.002 0.000 0.237 125 G HA3 -0.236 3.725 3.960 0.002 0.000 0.237 125 G C 0.117 175.118 174.900 0.168 0.000 1.002 125 G CA 0.455 45.648 45.100 0.154 0.000 0.702 125 G HN 0.673 nan 8.290 nan 0.000 0.515 126 T N -1.994 112.588 114.554 0.048 0.000 2.832 126 T HA 0.643 4.994 4.350 0.002 0.000 0.296 126 T C 1.137 175.813 174.700 -0.040 0.000 0.968 126 T CA -0.222 61.873 62.100 -0.009 0.000 1.107 126 T CB 1.748 70.544 68.868 -0.119 0.000 0.916 126 T HN -0.005 nan 8.240 nan 0.000 0.517 127 K N 1.878 122.278 120.400 -0.000 0.000 2.379 127 K HA 0.169 4.490 4.320 0.002 0.000 0.194 127 K C -0.087 176.537 176.600 0.040 0.000 1.031 127 K CA 0.364 56.652 56.287 0.002 0.000 1.037 127 K CB -0.093 32.421 32.500 0.023 0.000 0.824 127 K HN 0.919 nan 8.250 nan 0.000 0.516 128 Y N -3.548 116.582 120.300 -0.284 0.000 2.624 128 Y HA 0.590 5.141 4.550 0.002 0.000 0.334 128 Y C -0.952 174.656 175.900 -0.488 0.000 1.155 128 Y CA -1.527 56.313 58.100 -0.432 0.000 1.046 128 Y CB 1.104 39.172 38.460 -0.652 0.000 1.316 128 Y HN -0.346 nan 8.280 nan 0.000 0.457 129 V N 2.332 121.925 119.914 -0.535 0.000 2.680 129 V HA 0.489 4.610 4.120 0.002 0.000 0.309 129 V C -0.852 174.980 176.094 -0.436 0.000 1.052 129 V CA -1.258 60.680 62.300 -0.604 0.000 0.908 129 V CB 2.016 33.306 31.823 -0.888 0.000 1.001 129 V HN 0.746 nan 8.190 nan 0.000 0.431 130 K N 4.811 124.936 120.400 -0.460 0.000 2.274 130 K HA 0.719 5.040 4.320 0.002 0.000 0.262 130 K C -1.306 175.166 176.600 -0.213 0.000 0.961 130 K CA -0.439 55.588 56.287 -0.433 0.000 0.833 130 K CB 2.171 33.986 32.500 -1.143 0.000 1.102 130 K HN 0.498 nan 8.250 nan 0.000 0.436 131 I N 1.789 122.430 120.570 0.119 0.000 2.474 131 I HA 0.127 4.298 4.170 0.002 0.000 0.294 131 I C 0.453 176.764 176.117 0.323 0.000 1.005 131 I CA -0.997 60.468 61.300 0.276 0.000 1.113 131 I CB 2.120 40.307 38.000 0.312 0.000 1.289 131 I HN 0.592 nan 8.210 nan 0.000 0.436 132 T N 0.240 114.950 114.554 0.259 0.000 2.775 132 T HA 0.042 4.393 4.350 0.002 0.000 0.281 132 T C 1.229 176.063 174.700 0.223 0.000 0.908 132 T CA -0.227 61.969 62.100 0.161 0.000 1.123 132 T CB 0.149 68.946 68.868 -0.119 0.000 0.879 132 T HN 0.868 nan 8.240 nan 0.000 0.547 133 T N 0.275 114.981 114.554 0.252 0.000 2.896 133 T HA 0.076 4.427 4.350 0.002 0.000 0.263 133 T C 0.550 175.451 174.700 0.335 0.000 1.050 133 T CA 0.364 62.554 62.100 0.150 0.000 1.140 133 T CB -0.041 68.770 68.868 -0.094 0.000 0.877 133 T HN 0.711 nan 8.240 nan 0.000 0.457 134 K N 0.017 120.599 120.400 0.304 0.000 2.550 134 K HA 0.255 4.576 4.320 0.002 0.000 0.252 134 K C -1.260 175.430 176.600 0.151 0.000 0.943 134 K CA -0.796 55.586 56.287 0.158 0.000 0.806 134 K CB 1.713 34.265 32.500 0.086 0.000 1.289 134 K HN 0.256 nan 8.250 nan 0.000 0.435 135 H N 1.526 120.634 119.070 0.064 0.000 2.885 135 H HA 0.220 4.777 4.556 0.002 0.000 0.263 135 H C 0.722 175.935 175.328 -0.191 0.000 1.564 135 H CA 0.045 56.085 56.048 -0.013 0.000 1.632 135 H CB 0.917 30.691 29.762 0.021 0.000 1.650 135 H HN 0.699 nan 8.280 nan 0.000 0.928 136 H N 0.490 119.284 119.070 -0.460 0.000 2.353 136 H HA -0.131 4.426 4.556 0.002 0.000 0.300 136 H C 1.992 176.785 175.328 -0.893 0.000 1.090 136 H CA 1.590 56.953 56.048 -1.142 0.000 1.327 136 H CB -0.291 28.166 29.762 -2.175 0.000 1.383 136 H HN 0.673 nan 8.280 nan 0.000 0.508 137 E N 0.099 120.150 120.200 -0.248 0.000 2.219 137 E HA -0.166 4.185 4.350 0.002 0.000 0.198 137 E C 1.477 178.135 176.600 0.097 0.000 0.998 137 E CA 1.078 57.547 56.400 0.114 0.000 0.818 137 E CB -0.236 29.715 29.700 0.418 0.000 0.741 137 E HN 0.485 nan 8.360 nan 0.000 0.477 138 G N 0.726 109.550 108.800 0.040 0.000 2.175 138 G HA2 -0.323 3.638 3.960 0.002 0.000 0.244 138 G HA3 -0.323 3.638 3.960 0.002 0.000 0.244 138 G C -0.077 174.901 174.900 0.131 0.000 0.982 138 G CA 0.013 45.153 45.100 0.065 0.000 0.641 138 G HN 0.376 nan 8.290 nan 0.000 0.527 139 F N 3.036 122.958 119.950 -0.046 0.000 2.506 139 F HA 0.551 5.079 4.527 0.002 0.000 0.371 139 F C 0.861 176.550 175.800 -0.185 0.000 1.078 139 F CA -1.007 56.909 58.000 -0.140 0.000 1.195 139 F CB 0.237 39.087 39.000 -0.249 0.000 1.099 139 F HN 0.211 nan 8.300 nan 0.000 0.548 140 C N 7.846 126.680 119.300 -0.777 0.000 2.388 140 C HA 0.263 4.724 4.460 0.002 0.000 0.362 140 C C 1.780 176.224 174.990 -0.911 0.000 1.266 140 C CA -0.818 57.741 59.018 -0.766 0.000 2.028 140 C CB 0.481 27.497 27.740 -1.207 0.000 2.440 140 C HN 0.935 nan 8.230 nan 0.000 0.547 141 L N 1.459 122.472 121.223 -0.349 0.000 2.554 141 L HA 0.091 4.432 4.340 0.002 0.000 0.226 141 L C 0.510 177.349 176.870 -0.052 0.000 1.137 141 L CA 0.492 55.151 54.840 -0.301 0.000 0.863 141 L CB -0.222 41.779 42.059 -0.097 0.000 0.985 141 L HN 0.858 nan 8.230 nan 0.000 0.451 142 W N -0.708 120.451 121.300 -0.234 0.000 2.706 142 W HA 0.448 5.109 4.660 0.001 0.000 0.346 142 W C -2.474 173.998 176.519 -0.077 0.000 1.071 142 W CA -2.484 54.817 57.345 -0.073 0.000 1.206 142 W CB 0.303 29.816 29.460 0.088 0.000 1.413 142 W HN -0.317 nan 8.180 nan 0.000 0.542 143 P HA -0.022 nan 4.420 nan 0.000 0.235 143 P C 0.230 177.312 177.300 -0.364 0.000 1.765 143 P CA 0.315 63.265 63.100 -0.250 0.000 1.034 143 P CB 0.160 31.823 31.700 -0.062 0.000 1.984 144 S N 1.666 116.856 115.700 -0.851 0.000 2.558 144 S HA -0.061 4.411 4.470 0.002 0.000 0.293 144 S C 1.375 175.839 174.600 -0.226 0.000 1.292 144 S CA -0.123 57.751 58.200 -0.543 0.000 1.063 144 S CB 0.208 62.981 63.200 -0.712 0.000 0.831 144 S HN 0.294 nan 8.310 nan 0.000 0.499 145 K N 3.255 123.566 120.400 -0.148 0.000 2.486 145 K HA -0.001 4.320 4.320 0.002 0.000 0.194 145 K C 0.005 176.332 176.600 -0.454 0.000 1.033 145 K CA 0.894 56.968 56.287 -0.356 0.000 1.004 145 K CB 0.009 32.200 32.500 -0.515 0.000 0.798 145 K HN 0.823 nan 8.250 nan 0.000 0.495 146 Y N -0.707 119.574 120.300 -0.031 0.000 2.467 146 Y HA 0.164 4.715 4.550 0.002 0.000 0.250 146 Y C 0.362 176.340 175.900 0.130 0.000 1.155 146 Y CA -0.211 57.919 58.100 0.050 0.000 1.249 146 Y CB 1.295 39.774 38.460 0.032 0.000 1.146 146 Y HN -0.126 nan 8.280 nan 0.000 0.524 147 T N -0.741 113.873 114.554 0.101 0.000 2.886 147 T HA 0.211 4.563 4.350 0.002 0.000 0.330 147 T C 0.097 174.688 174.700 -0.181 0.000 1.488 147 T CA -0.808 61.292 62.100 0.001 0.000 1.054 147 T CB 1.149 70.107 68.868 0.150 0.000 1.348 147 T HN 0.256 nan 8.240 nan 0.000 0.489 148 K N 1.399 121.578 120.400 -0.367 0.000 2.432 148 K HA 0.079 4.400 4.320 0.002 0.000 0.196 148 K C -0.226 176.185 176.600 -0.315 0.000 1.038 148 K CA 0.739 56.801 56.287 -0.376 0.000 0.986 148 K CB -0.267 31.982 32.500 -0.418 0.000 0.782 148 K HN 0.474 nan 8.250 nan 0.000 0.485 149 Y N 2.982 123.269 120.300 -0.021 0.000 2.667 149 Y HA 0.166 4.717 4.550 0.002 0.000 0.340 149 Y C 0.315 176.166 175.900 -0.082 0.000 1.303 149 Y CA -0.477 57.638 58.100 0.025 0.000 1.769 149 Y CB -0.622 37.883 38.460 0.075 0.000 1.804 149 Y HN 0.138 nan 8.280 nan 0.000 0.451 150 T N -4.205 110.319 114.554 -0.050 0.000 2.865 150 T HA 0.363 4.714 4.350 0.002 0.000 0.294 150 T C 0.977 175.532 174.700 -0.241 0.000 1.119 150 T CA -0.348 61.524 62.100 -0.380 0.000 1.007 150 T CB 0.984 69.600 68.868 -0.421 0.000 1.225 150 T HN 0.141 nan 8.240 nan 0.000 0.515 151 V N -0.327 119.303 119.914 -0.473 0.000 2.546 151 V HA 0.003 4.124 4.120 0.002 0.000 0.254 151 V C 2.840 178.934 176.094 0.001 0.000 1.076 151 V CA 2.012 64.200 62.300 -0.187 0.000 1.087 151 V CB -2.008 29.703 31.823 -0.187 0.000 0.674 151 V HN 1.071 nan 8.190 nan 0.000 0.470 152 A N 0.625 123.406 122.820 -0.065 0.000 2.070 152 A HA -0.080 4.241 4.320 0.002 0.000 0.220 152 A C 1.738 179.320 177.584 -0.002 0.000 1.159 152 A CA 1.686 53.705 52.037 -0.030 0.000 0.656 152 A CB -0.646 18.312 19.000 -0.070 0.000 0.800 152 A HN 0.641 nan 8.150 nan 0.000 0.453 153 N N 0.338 119.045 118.700 0.011 0.000 2.321 153 N HA 0.079 4.820 4.740 0.002 0.000 0.242 153 N C -0.071 175.483 175.510 0.074 0.000 1.141 153 N CA 0.771 53.837 53.050 0.028 0.000 0.864 153 N CB 0.539 39.029 38.487 0.004 0.000 1.100 153 N HN 0.633 nan 8.380 nan 0.000 0.510 154 T N -3.770 110.857 114.554 0.122 0.000 2.930 154 T HA 0.453 4.804 4.350 0.002 0.000 0.290 154 T C -2.056 172.742 174.700 0.163 0.000 1.052 154 T CA -1.825 60.379 62.100 0.175 0.000 1.017 154 T CB 2.578 71.646 68.868 0.334 0.000 1.137 154 T HN -0.326 nan 8.240 nan 0.000 0.511 155 P HA -0.096 nan 4.420 nan 0.000 0.216 155 P C 0.921 178.298 177.300 0.127 0.000 1.150 155 P CA 0.981 64.142 63.100 0.102 0.000 0.843 155 P CB -0.160 31.586 31.700 0.076 0.000 0.787 156 Y N 0.414 120.760 120.300 0.076 0.000 2.293 156 Y HA -0.185 4.366 4.550 0.001 0.000 0.291 156 Y C 1.670 177.611 175.900 0.068 0.000 1.137 156 Y CA 1.671 59.804 58.100 0.056 0.000 1.202 156 Y CB -0.214 38.270 38.460 0.040 0.000 0.990 156 Y HN -0.184 nan 8.280 nan 0.000 0.537 157 K N -1.383 119.110 120.400 0.156 0.000 3.517 157 K HA -0.309 4.012 4.320 0.002 0.000 0.320 157 K C 0.429 177.058 176.600 0.048 0.000 0.769 157 K CA 1.772 58.091 56.287 0.052 0.000 1.397 157 K CB -0.999 31.483 32.500 -0.029 0.000 1.376 157 K HN 0.252 nan 8.250 nan 0.000 0.456 158 R N 1.366 121.894 120.500 0.046 0.000 2.577 158 R HA 0.089 4.430 4.340 0.002 0.000 0.269 158 R C 0.048 176.426 176.300 0.130 0.000 1.084 158 R CA -0.415 55.717 56.100 0.054 0.000 1.163 158 R CB 0.325 30.614 30.300 -0.019 0.000 1.100 158 R HN 0.036 nan 8.270 nan 0.000 0.547 159 D N 2.507 122.977 120.400 0.117 0.000 2.508 159 D HA 0.030 4.672 4.640 0.002 0.000 0.224 159 D C 1.355 177.733 176.300 0.129 0.000 1.171 159 D CA -0.079 54.004 54.000 0.138 0.000 1.006 159 D CB 0.110 41.026 40.800 0.193 0.000 1.073 159 D HN 0.390 nan 8.370 nan 0.000 0.513 160 I N 1.993 122.605 120.570 0.069 0.000 2.113 160 I HA -0.311 3.860 4.170 0.002 0.000 0.242 160 I C 2.158 178.298 176.117 0.039 0.000 1.064 160 I CA 0.743 62.017 61.300 -0.042 0.000 1.320 160 I CB -0.591 37.305 38.000 -0.173 0.000 1.028 160 I HN 0.379 nan 8.210 nan 0.000 0.406 161 L N 1.561 122.794 121.223 0.018 0.000 2.012 161 L HA -0.125 4.216 4.340 0.002 0.000 0.210 161 L C 2.541 179.336 176.870 -0.125 0.000 1.073 161 L CA 2.389 57.180 54.840 -0.081 0.000 0.748 161 L CB -1.286 40.620 42.059 -0.255 0.000 0.891 161 L HN 0.228 nan 8.230 nan 0.000 0.431 162 G N -1.308 107.470 108.800 -0.036 0.000 2.476 162 G HA2 -0.302 3.659 3.960 0.002 0.000 0.218 162 G HA3 -0.302 3.659 3.960 0.002 0.000 0.218 162 G C 1.447 176.428 174.900 0.136 0.000 1.164 162 G CA 0.962 46.146 45.100 0.139 0.000 0.768 162 G HN 0.544 nan 8.290 nan 0.000 0.560 163 E N -0.018 120.269 120.200 0.145 0.000 2.077 163 E HA -0.044 4.307 4.350 0.002 0.000 0.193 163 E C 2.603 179.253 176.600 0.084 0.000 0.989 163 E CA 0.563 57.048 56.400 0.141 0.000 0.800 163 E CB -0.189 29.654 29.700 0.237 0.000 0.746 163 E HN 0.403 nan 8.360 nan 0.000 0.452 164 L N 0.376 121.669 121.223 0.117 0.000 2.017 164 L HA -0.184 4.157 4.340 0.002 0.000 0.208 164 L C 2.478 179.421 176.870 0.121 0.000 1.073 164 L CA 0.730 55.609 54.840 0.064 0.000 0.745 164 L CB -0.425 41.791 42.059 0.261 0.000 0.894 164 L HN 0.063 nan 8.230 nan 0.000 0.432 165 V N 0.413 120.423 119.914 0.160 0.000 2.287 165 V HA -0.349 3.772 4.120 0.002 0.000 0.248 165 V C 2.597 178.787 176.094 0.159 0.000 1.053 165 V CA 2.300 64.716 62.300 0.193 0.000 1.027 165 V CB -0.563 31.346 31.823 0.143 0.000 0.646 165 V HN 0.495 nan 8.190 nan 0.000 0.447 166 K N 0.471 120.940 120.400 0.116 0.000 2.025 166 K HA -0.139 4.182 4.320 0.002 0.000 0.207 166 K C 2.150 178.775 176.600 0.042 0.000 1.049 166 K CA 1.669 58.008 56.287 0.085 0.000 0.933 166 K CB -0.415 32.133 32.500 0.080 0.000 0.714 166 K HN 0.370 nan 8.250 nan 0.000 0.438 167 A N 0.212 123.019 122.820 -0.021 0.000 1.902 167 A HA -0.126 4.195 4.320 0.002 0.000 0.217 167 A C 1.941 179.488 177.584 -0.062 0.000 1.181 167 A CA 1.277 53.254 52.037 -0.101 0.000 0.623 167 A CB -0.871 17.985 19.000 -0.241 0.000 0.818 167 A HN 0.461 nan 8.150 nan 0.000 0.443 168 Y N 0.536 120.874 120.300 0.064 0.000 2.242 168 Y HA -0.135 4.416 4.550 0.002 0.000 0.291 168 Y C 2.401 178.318 175.900 0.028 0.000 1.137 168 Y CA 1.329 59.459 58.100 0.049 0.000 1.181 168 Y CB -0.539 37.958 38.460 0.062 0.000 0.989 168 Y HN 0.299 nan 8.280 nan 0.000 0.527 169 N N 0.168 118.975 118.700 0.178 0.000 2.166 169 N HA -0.151 4.590 4.740 0.002 0.000 0.186 169 N C 1.215 176.767 175.510 0.070 0.000 1.019 169 N CA 1.512 54.626 53.050 0.107 0.000 0.856 169 N CB -0.448 38.095 38.487 0.093 0.000 0.993 169 N HN 0.311 nan 8.380 nan 0.000 0.426 170 D N 0.696 121.131 120.400 0.058 0.000 2.264 170 D HA -0.079 4.562 4.640 0.002 0.000 0.208 170 D C 0.992 177.308 176.300 0.028 0.000 0.966 170 D CA 0.740 54.760 54.000 0.032 0.000 0.864 170 D CB -0.011 40.799 40.800 0.016 0.000 0.933 170 D HN 0.318 nan 8.370 nan 0.000 0.499 171 E N -0.383 119.844 120.200 0.045 0.000 2.465 171 E HA 0.171 4.522 4.350 0.002 0.000 0.191 171 E C 1.105 177.721 176.600 0.027 0.000 1.053 171 E CA 0.184 56.605 56.400 0.036 0.000 0.869 171 E CB 0.509 30.242 29.700 0.055 0.000 0.977 171 E HN 0.247 nan 8.360 nan 0.000 0.483 172 G N 1.953 110.771 108.800 0.030 0.000 2.147 172 G HA2 -0.285 3.676 3.960 0.002 0.000 0.244 172 G HA3 -0.285 3.676 3.960 0.002 0.000 0.244 172 G C 0.241 175.147 174.900 0.010 0.000 1.005 172 G CA 0.097 45.205 45.100 0.012 0.000 0.713 172 G HN 0.268 nan 8.290 nan 0.000 0.515 173 I N 1.148 121.744 120.570 0.043 0.000 2.336 173 I HA 0.275 4.446 4.170 0.002 0.000 0.292 173 I C -0.194 175.936 176.117 0.021 0.000 0.991 173 I CA -0.935 60.380 61.300 0.024 0.000 1.227 173 I CB 1.028 39.059 38.000 0.052 0.000 1.366 173 I HN -0.076 nan 8.210 nan 0.000 0.466 174 D N 5.514 125.906 120.400 -0.015 0.000 2.372 174 D HA 0.250 4.891 4.640 0.002 0.000 0.243 174 D C -0.318 175.959 176.300 -0.038 0.000 1.121 174 D CA 0.069 54.064 54.000 -0.009 0.000 0.898 174 D CB 1.666 42.454 40.800 -0.020 0.000 1.202 174 D HN 0.033 nan 8.370 nan 0.000 0.428 175 V N 2.452 122.370 119.914 0.006 0.000 2.513 175 V HA 0.329 4.450 4.120 0.002 0.000 0.299 175 V C -0.100 176.021 176.094 0.045 0.000 1.035 175 V CA -0.675 61.615 62.300 -0.016 0.000 0.889 175 V CB 1.563 33.406 31.823 0.033 0.000 0.988 175 V HN 0.489 nan 8.190 nan 0.000 0.440 176 H N 3.459 122.429 119.070 -0.165 0.000 2.622 176 H HA 0.533 5.090 4.556 0.002 0.000 0.363 176 H C -1.494 173.801 175.328 -0.056 0.000 1.151 176 H CA -0.837 55.099 56.048 -0.188 0.000 1.184 176 H CB 2.236 31.984 29.762 -0.024 0.000 1.643 176 H HN 0.438 nan 8.280 nan 0.000 0.531 177 F N 2.309 122.144 119.950 -0.191 0.000 2.361 177 F HA 0.089 4.617 4.527 0.002 0.000 0.364 177 F C 0.013 175.844 175.800 0.052 0.000 1.117 177 F CA -1.252 56.628 58.000 -0.201 0.000 1.071 177 F CB -0.209 38.429 39.000 -0.604 0.000 1.188 177 F HN 0.462 nan 8.300 nan 0.000 0.464 178 Y N 4.497 124.984 120.300 0.311 0.000 2.526 178 Y HA 0.309 4.861 4.550 0.002 0.000 0.330 178 Y C -1.304 174.811 175.900 0.359 0.000 1.156 178 Y CA -0.125 58.238 58.100 0.438 0.000 1.419 178 Y CB 0.445 39.212 38.460 0.511 0.000 1.250 178 Y HN 0.444 nan 8.280 nan 0.000 0.540 179 F N 5.894 125.666 119.950 -0.297 0.000 2.585 179 F HA 0.322 4.850 4.527 0.002 0.000 0.319 179 F C -0.918 174.698 175.800 -0.306 0.000 1.165 179 F CA -0.699 57.195 58.000 -0.176 0.000 0.949 179 F CB 1.421 40.324 39.000 -0.163 0.000 1.218 179 F HN 0.427 nan 8.300 nan 0.000 0.453 180 S N 4.795 120.165 115.700 -0.550 0.000 2.430 180 S HA 0.372 4.843 4.470 0.002 0.000 0.289 180 S C 0.784 175.162 174.600 -0.369 0.000 1.143 180 S CA -0.575 57.402 58.200 -0.372 0.000 1.067 180 S CB 0.930 63.986 63.200 -0.241 0.000 0.964 180 S HN 0.564 nan 8.310 nan 0.000 0.485 181 V N 6.375 126.255 119.914 -0.057 0.000 2.237 181 V HA -0.102 4.019 4.120 0.002 0.000 0.245 181 V C 1.787 177.815 176.094 -0.110 0.000 1.046 181 V CA 1.564 63.917 62.300 0.088 0.000 1.007 181 V CB -0.574 31.341 31.823 0.154 0.000 0.638 181 V HN 0.933 nan 8.190 nan 0.000 0.445 182 M N 2.064 121.384 119.600 -0.466 0.000 2.408 182 M HA -0.012 4.469 4.480 0.002 0.000 0.363 182 M C -0.528 175.290 176.300 -0.803 0.000 1.636 182 M CA 0.730 55.391 55.300 -1.064 0.000 1.029 182 M CB -0.108 31.875 32.600 -1.029 0.000 2.068 182 M HN 0.258 nan 8.290 nan 0.000 0.466 183 D N 5.693 125.675 120.400 -0.696 0.000 2.505 183 D HA 0.141 4.782 4.640 0.002 0.000 0.250 183 D C -0.238 175.954 176.300 -0.180 0.000 1.164 183 D CA -0.310 53.524 54.000 -0.277 0.000 0.870 183 D CB 0.597 41.471 40.800 0.122 0.000 1.160 183 D HN 0.725 nan 8.370 nan 0.000 0.549 184 W N 2.392 123.557 121.300 -0.226 0.000 2.961 184 W HA -0.004 4.656 4.660 0.002 0.000 0.240 184 W C 1.691 178.129 176.519 -0.135 0.000 1.305 184 W CA 0.265 57.489 57.345 -0.201 0.000 1.465 184 W CB -0.869 28.444 29.460 -0.244 0.000 1.135 184 W HN 0.459 nan 8.180 nan 0.000 0.688 185 S N -1.413 114.338 115.700 0.085 0.000 2.540 185 S HA 0.096 4.567 4.470 0.002 0.000 0.222 185 S C 0.337 174.986 174.600 0.081 0.000 1.008 185 S CA -0.229 57.974 58.200 0.004 0.000 0.939 185 S CB -0.072 63.051 63.200 -0.128 0.000 0.865 185 S HN 0.028 nan 8.310 nan 0.000 0.499 186 N N 2.857 121.596 118.700 0.064 0.000 2.476 186 N HA 0.393 5.134 4.740 0.002 0.000 0.257 186 N C -2.329 173.247 175.510 0.110 0.000 0.970 186 N CA -2.062 50.983 53.050 -0.009 0.000 0.938 186 N CB 2.028 40.336 38.487 -0.299 0.000 1.144 186 N HN 0.031 nan 8.380 nan 0.000 0.500 187 P HA 0.070 nan 4.420 nan 0.000 0.242 187 P C -0.012 177.340 177.300 0.087 0.000 1.197 187 P CA 0.383 63.529 63.100 0.077 0.000 0.765 187 P CB 0.540 32.272 31.700 0.053 0.000 0.936 188 D N -1.273 119.205 120.400 0.131 0.000 2.371 188 D HA -0.096 4.545 4.640 0.002 0.000 0.221 188 D C 0.402 176.804 176.300 0.170 0.000 0.986 188 D CA 0.459 54.563 54.000 0.173 0.000 0.899 188 D CB -0.658 40.255 40.800 0.188 0.000 0.902 188 D HN 0.241 nan 8.370 nan 0.000 0.530 189 Y N 2.046 122.303 120.300 -0.072 0.000 2.377 189 Y HA 0.170 4.721 4.550 0.002 0.000 0.330 189 Y C 0.268 175.975 175.900 -0.322 0.000 1.108 189 Y CA -0.155 57.613 58.100 -0.553 0.000 1.308 189 Y CB 0.363 38.398 38.460 -0.708 0.000 1.216 189 Y HN -0.319 nan 8.280 nan 0.000 0.518 190 R N 5.413 125.375 120.500 -0.897 0.000 2.670 190 R HA 0.149 4.490 4.340 0.002 0.000 0.289 190 R C -0.137 175.417 176.300 -1.244 0.000 0.965 190 R CA -0.691 54.913 56.100 -0.826 0.000 0.899 190 R CB 0.888 30.875 30.300 -0.522 0.000 1.173 190 R HN 0.873 nan 8.270 nan 0.000 0.456 191 Y N -0.528 119.436 120.300 -0.559 0.000 2.337 191 Y HA -0.001 4.550 4.550 0.002 0.000 0.293 191 Y C 0.819 176.499 175.900 -0.368 0.000 1.123 191 Y CA 0.836 58.718 58.100 -0.364 0.000 1.201 191 Y CB 0.449 38.854 38.460 -0.093 0.000 1.011 191 Y HN 0.401 nan 8.280 nan 0.000 0.545 192 D N -1.412 118.848 120.400 -0.233 0.000 2.596 192 D HA 0.281 4.922 4.640 0.002 0.000 0.234 192 D C -1.356 174.758 176.300 -0.310 0.000 1.181 192 D CA -0.614 53.238 54.000 -0.247 0.000 0.856 192 D CB 1.788 42.525 40.800 -0.105 0.000 1.498 192 D HN -0.279 nan 8.370 nan 0.000 0.446 193 I N 2.928 123.332 120.570 -0.277 0.000 2.312 193 I HA 0.220 4.391 4.170 0.002 0.000 0.291 193 I C 0.958 177.005 176.117 -0.116 0.000 1.031 193 I CA -0.260 60.914 61.300 -0.209 0.000 1.293 193 I CB 0.851 38.744 38.000 -0.179 0.000 1.403 193 I HN 0.217 nan 8.210 nan 0.000 0.484 194 K N 3.554 123.899 120.400 -0.092 0.000 2.440 194 K HA 0.211 4.532 4.320 0.002 0.000 0.207 194 K C 0.390 176.966 176.600 -0.040 0.000 1.112 194 K CA 0.160 56.413 56.287 -0.057 0.000 1.036 194 K CB 0.824 33.295 32.500 -0.049 0.000 0.935 194 K HN 0.741 nan 8.250 nan 0.000 0.564 195 S N -1.119 114.557 115.700 -0.040 0.000 2.727 195 S HA 0.356 4.827 4.470 0.002 0.000 0.278 195 S C 0.420 175.007 174.600 -0.021 0.000 1.186 195 S CA -0.687 57.498 58.200 -0.025 0.000 0.836 195 S CB 1.770 64.959 63.200 -0.019 0.000 1.186 195 S HN -0.159 nan 8.310 nan 0.000 0.499 196 K N 0.787 121.180 120.400 -0.012 0.000 2.288 196 K HA 0.156 4.477 4.320 0.002 0.000 0.201 196 K C 1.616 178.217 176.600 0.002 0.000 1.048 196 K CA 1.518 57.802 56.287 -0.005 0.000 0.956 196 K CB -0.409 32.088 32.500 -0.005 0.000 0.746 196 K HN 0.635 nan 8.250 nan 0.000 0.461 197 E N 0.287 120.486 120.200 -0.001 0.000 2.047 197 E HA -0.169 4.182 4.350 0.002 0.000 0.191 197 E C 1.336 177.942 176.600 0.010 0.000 0.987 197 E CA 1.420 57.823 56.400 0.005 0.000 0.799 197 E CB -0.115 29.585 29.700 0.000 0.000 0.752 197 E HN 0.359 nan 8.360 nan 0.000 0.449 198 D N 0.513 120.907 120.400 -0.009 0.000 2.084 198 D HA -0.157 4.484 4.640 0.002 0.000 0.194 198 D C 1.992 178.304 176.300 0.019 0.000 0.990 198 D CA 1.243 55.229 54.000 -0.023 0.000 0.826 198 D CB -0.690 40.058 40.800 -0.086 0.000 0.971 198 D HN -0.009 nan 8.370 nan 0.000 0.453 199 S N -0.256 115.450 115.700 0.010 0.000 2.392 199 S HA -0.165 4.306 4.470 0.002 0.000 0.232 199 S C 1.885 176.546 174.600 0.102 0.000 1.041 199 S CA 0.819 59.051 58.200 0.054 0.000 1.026 199 S CB -0.159 63.056 63.200 0.025 0.000 0.845 199 S HN 0.100 nan 8.310 nan 0.000 0.465 200 I N 1.506 122.117 120.570 0.069 0.000 2.277 200 I HA 0.031 4.202 4.170 0.002 0.000 0.243 200 I C 2.922 179.092 176.117 0.089 0.000 1.094 200 I CA 1.182 62.523 61.300 0.067 0.000 1.393 200 I CB -1.866 36.157 38.000 0.038 0.000 1.078 200 I HN 0.408 nan 8.210 nan 0.000 0.417 201 A N 0.477 123.349 122.820 0.087 0.000 1.883 201 A HA -0.284 4.037 4.320 0.002 0.000 0.217 201 A C 2.257 179.933 177.584 0.152 0.000 1.186 201 A CA 1.634 53.729 52.037 0.097 0.000 0.624 201 A CB -1.162 17.882 19.000 0.073 0.000 0.822 201 A HN 0.366 nan 8.150 nan 0.000 0.444 202 F N 0.997 120.940 119.950 -0.012 0.000 2.293 202 F HA -0.072 4.456 4.527 0.002 0.000 0.300 202 F C 2.563 178.400 175.800 0.061 0.000 1.086 202 F CA 1.296 59.283 58.000 -0.021 0.000 1.375 202 F CB -0.142 38.779 39.000 -0.132 0.000 1.045 202 F HN 0.191 nan 8.300 nan 0.000 0.516 203 S N 0.053 115.851 115.700 0.163 0.000 2.356 203 S HA -0.167 4.304 4.470 0.002 0.000 0.223 203 S C 2.051 176.684 174.600 0.056 0.000 1.032 203 S CA 1.135 59.413 58.200 0.130 0.000 1.005 203 S CB -0.255 63.022 63.200 0.127 0.000 0.867 203 S HN 0.366 nan 8.310 nan 0.000 0.449 204 R N -0.509 120.028 120.500 0.061 0.000 2.148 204 R HA 0.038 4.379 4.340 0.002 0.000 0.223 204 R C 1.971 178.291 176.300 0.034 0.000 1.088 204 R CA 0.821 56.951 56.100 0.051 0.000 0.985 204 R CB -0.300 30.033 30.300 0.056 0.000 0.880 204 R HN 0.418 nan 8.270 nan 0.000 0.451 205 F N 1.310 121.161 119.950 -0.165 0.000 2.113 205 F HA -0.109 4.419 4.527 0.002 0.000 0.297 205 F C 1.869 177.514 175.800 -0.259 0.000 1.103 205 F CA 1.286 59.146 58.000 -0.232 0.000 1.248 205 F CB 0.000 38.744 39.000 -0.427 0.000 0.999 205 F HN -0.119 nan 8.300 nan 0.000 0.475 206 L N -0.127 120.933 121.223 -0.273 0.000 2.201 206 L HA -0.173 4.168 4.340 0.002 0.000 0.212 206 L C 2.357 179.144 176.870 -0.138 0.000 1.105 206 L CA 1.479 56.037 54.840 -0.471 0.000 0.775 206 L CB -0.811 40.803 42.059 -0.743 0.000 0.913 206 L HN 0.284 nan 8.230 nan 0.000 0.440 207 E N 0.509 120.687 120.200 -0.037 0.000 2.046 207 E HA -0.237 4.114 4.350 0.002 0.000 0.190 207 E C 2.159 178.728 176.600 -0.052 0.000 0.982 207 E CA 0.956 57.367 56.400 0.019 0.000 0.800 207 E CB -0.084 29.642 29.700 0.044 0.000 0.756 207 E HN 0.369 nan 8.360 nan 0.000 0.449 208 F N 1.550 121.359 119.950 -0.235 0.000 2.120 208 F HA -0.263 4.265 4.527 0.002 0.000 0.300 208 F C 2.200 177.816 175.800 -0.306 0.000 1.095 208 F CA 2.140 59.955 58.000 -0.307 0.000 1.249 208 F CB -0.645 38.130 39.000 -0.375 0.000 0.995 208 F HN -0.044 nan 8.300 nan 0.000 0.480 209 T N 0.342 114.693 114.554 -0.338 0.000 2.674 209 T HA -0.186 4.165 4.350 0.002 0.000 0.265 209 T C 1.417 176.020 174.700 -0.162 0.000 1.039 209 T CA 1.604 63.561 62.100 -0.239 0.000 1.150 209 T CB -0.506 68.321 68.868 -0.069 0.000 0.864 209 T HN 0.271 nan 8.240 nan 0.000 0.427 210 D N 1.272 121.658 120.400 -0.024 0.000 2.133 210 D HA -0.116 4.525 4.640 0.002 0.000 0.192 210 D C 2.163 178.325 176.300 -0.229 0.000 1.001 210 D CA 0.986 54.966 54.000 -0.033 0.000 0.844 210 D CB -0.510 40.365 40.800 0.125 0.000 0.944 210 D HN 0.228 nan 8.370 nan 0.000 0.447 211 N N 0.575 119.040 118.700 -0.392 0.000 2.084 211 N HA -0.130 4.611 4.740 0.002 0.000 0.190 211 N C 1.832 176.977 175.510 -0.610 0.000 1.030 211 N CA 0.820 53.468 53.050 -0.670 0.000 0.849 211 N CB -0.312 37.386 38.487 -1.314 0.000 1.012 211 N HN 0.430 nan 8.380 nan 0.000 0.423 212 Q N 0.306 119.770 119.800 -0.560 0.000 2.084 212 Q HA -0.043 4.298 4.340 0.002 0.000 0.202 212 Q C 2.246 178.138 176.000 -0.181 0.000 0.978 212 Q CA 0.860 56.582 55.803 -0.136 0.000 0.844 212 Q CB -0.153 28.585 28.738 -0.000 0.000 0.898 212 Q HN 0.372 nan 8.270 nan 0.000 0.426 213 L N 0.686 121.691 121.223 -0.363 0.000 2.017 213 L HA -0.213 4.128 4.340 0.002 0.000 0.208 213 L C 2.359 179.062 176.870 -0.278 0.000 1.073 213 L CA 1.301 55.871 54.840 -0.451 0.000 0.745 213 L CB -0.414 41.316 42.059 -0.547 0.000 0.894 213 L HN 0.133 nan 8.230 nan 0.000 0.432 214 K N -0.130 120.142 120.400 -0.214 0.000 2.074 214 K HA -0.275 4.046 4.320 0.002 0.000 0.209 214 K C 2.046 178.618 176.600 -0.046 0.000 1.048 214 K CA 1.781 57.995 56.287 -0.123 0.000 0.926 214 K CB -0.206 32.240 32.500 -0.090 0.000 0.713 214 K HN 0.347 nan 8.250 nan 0.000 0.444 215 E N 1.056 121.253 120.200 -0.004 0.000 2.031 215 E HA -0.178 4.173 4.350 0.002 0.000 0.193 215 E C 2.102 178.689 176.600 -0.022 0.000 0.994 215 E CA 0.958 57.411 56.400 0.088 0.000 0.800 215 E CB -0.002 29.892 29.700 0.324 0.000 0.752 215 E HN 0.201 nan 8.360 nan 0.000 0.447 216 L N 0.365 121.525 121.223 -0.104 0.000 2.042 216 L HA -0.202 4.139 4.340 0.002 0.000 0.210 216 L C 2.629 179.658 176.870 0.265 0.000 1.076 216 L CA 1.215 56.039 54.840 -0.027 0.000 0.749 216 L CB -0.443 41.577 42.059 -0.065 0.000 0.893 216 L HN 0.210 nan 8.230 nan 0.000 0.432 217 A N -0.297 122.654 122.820 0.217 0.000 1.969 217 A HA -0.182 4.139 4.320 0.002 0.000 0.218 217 A C 2.370 180.000 177.584 0.078 0.000 1.169 217 A CA 2.141 54.297 52.037 0.199 0.000 0.635 217 A CB -0.717 18.315 19.000 0.053 0.000 0.810 217 A HN 0.547 nan 8.150 nan 0.000 0.445 218 T N -3.589 110.969 114.554 0.008 0.000 3.039 218 T HA 0.093 4.444 4.350 0.002 0.000 0.250 218 T C 1.902 176.540 174.700 -0.105 0.000 1.052 218 T CA 0.529 62.610 62.100 -0.030 0.000 1.125 218 T CB -0.176 68.679 68.868 -0.022 0.000 0.908 218 T HN 0.442 nan 8.240 nan 0.000 0.473 219 R N 0.151 120.509 120.500 -0.237 0.000 2.092 219 R HA 0.058 4.399 4.340 0.002 0.000 0.231 219 R C -0.005 175.889 176.300 -0.678 0.000 1.119 219 R CA 0.971 56.731 56.100 -0.567 0.000 0.970 219 R CB -0.120 29.603 30.300 -0.962 0.000 0.864 219 R HN 0.465 nan 8.270 nan 0.000 0.440 220 Y N 0.002 120.362 120.300 0.100 0.000 2.562 220 Y HA 0.279 4.830 4.550 0.002 0.000 0.363 220 Y C -1.875 174.056 175.900 0.053 0.000 0.991 220 Y CA -2.900 55.273 58.100 0.121 0.000 1.121 220 Y CB 0.912 39.539 38.460 0.277 0.000 1.159 220 Y HN -0.015 nan 8.280 nan 0.000 0.651 221 P HA -0.082 nan 4.420 nan 0.000 0.239 221 P C 1.152 178.474 177.300 0.037 0.000 1.184 221 P CA 1.099 64.234 63.100 0.059 0.000 0.760 221 P CB -0.009 31.712 31.700 0.034 0.000 0.884 222 T N -4.151 110.430 114.554 0.045 0.000 3.107 222 T HA 0.090 4.441 4.350 0.002 0.000 0.249 222 T C 0.765 175.420 174.700 -0.075 0.000 1.096 222 T CA -0.307 61.798 62.100 0.009 0.000 1.012 222 T CB -0.785 68.109 68.868 0.044 0.000 0.977 222 T HN -0.072 nan 8.240 nan 0.000 0.527 223 V N 2.256 122.057 119.914 -0.189 0.000 2.788 223 V HA 0.190 4.311 4.120 0.002 0.000 0.307 223 V C 0.714 176.648 176.094 -0.266 0.000 1.069 223 V CA 0.189 62.203 62.300 -0.477 0.000 1.173 223 V CB 0.640 31.873 31.823 -0.984 0.000 0.925 223 V HN 0.300 nan 8.190 nan 0.000 0.492 224 K N 3.597 123.855 120.400 -0.237 0.000 2.360 224 K HA 0.325 4.646 4.320 0.002 0.000 0.196 224 K C -0.202 176.280 176.600 -0.196 0.000 1.049 224 K CA 0.355 56.571 56.287 -0.119 0.000 1.049 224 K CB 0.313 32.822 32.500 0.015 0.000 0.881 224 K HN 0.908 nan 8.250 nan 0.000 0.542 225 D N -0.961 119.240 120.400 -0.331 0.000 2.769 225 D HA 0.291 4.932 4.640 0.002 0.000 0.219 225 D C -1.695 174.479 176.300 -0.210 0.000 1.245 225 D CA -0.496 53.367 54.000 -0.230 0.000 0.801 225 D CB 0.944 41.370 40.800 -0.623 0.000 1.598 225 D HN -0.241 nan 8.370 nan 0.000 0.485 226 F N 2.537 122.498 119.950 0.018 0.000 2.467 226 F HA 0.514 5.043 4.527 0.002 0.000 0.336 226 F C -0.792 175.056 175.800 0.081 0.000 1.123 226 F CA -0.648 57.335 58.000 -0.029 0.000 0.964 226 F CB 1.578 40.470 39.000 -0.180 0.000 1.136 226 F HN 0.358 nan 8.300 nan 0.000 0.447 227 W N 6.547 127.854 121.300 0.011 0.000 2.338 227 W HA 0.560 5.221 4.660 0.003 0.000 0.315 227 W C -1.574 174.882 176.519 -0.105 0.000 1.005 227 W CA -0.991 56.435 57.345 0.134 0.000 1.380 227 W CB 0.611 30.264 29.460 0.323 0.000 1.235 227 W HN 0.282 nan 8.180 nan 0.000 0.409 228 F N 4.864 124.751 119.950 -0.104 0.000 2.443 228 F HA 0.210 4.738 4.527 0.002 0.000 0.353 228 F C 0.837 176.371 175.800 -0.442 0.000 1.101 228 F CA 0.368 58.260 58.000 -0.181 0.000 1.226 228 F CB 0.593 39.525 39.000 -0.113 0.000 1.140 228 F HN 0.204 nan 8.300 nan 0.000 0.557 229 D N 0.179 120.460 120.400 -0.199 0.000 2.553 229 D HA 0.461 5.102 4.640 0.002 0.000 0.249 229 D C 0.244 176.468 176.300 -0.127 0.000 1.062 229 D CA -0.085 53.863 54.000 -0.086 0.000 1.085 229 D CB 1.815 42.662 40.800 0.079 0.000 1.350 229 D HN 0.685 nan 8.370 nan 0.000 0.575 230 G N 0.290 108.893 108.800 -0.328 0.000 2.338 230 G HA2 -0.208 3.753 3.960 0.002 0.000 0.296 230 G HA3 -0.208 3.753 3.960 0.002 0.000 0.296 230 G C 0.501 174.904 174.900 -0.829 0.000 1.040 230 G CA 1.079 45.492 45.100 -1.145 0.000 1.004 230 G HN 0.655 nan 8.290 nan 0.000 0.509 231 T N -4.127 110.079 114.554 -0.580 0.000 3.091 231 T HA 0.264 4.615 4.350 0.002 0.000 0.277 231 T C 1.459 176.085 174.700 -0.124 0.000 0.996 231 T CA 0.685 62.639 62.100 -0.244 0.000 0.897 231 T CB -0.344 68.469 68.868 -0.092 0.000 1.109 231 T HN 0.967 nan 8.240 nan 0.000 0.534 232 W N 1.086 122.434 121.300 0.080 0.000 2.905 232 W HA 0.424 5.085 4.660 0.002 0.000 0.251 232 W C -0.532 176.038 176.519 0.084 0.000 1.305 232 W CA -0.773 56.618 57.345 0.077 0.000 1.465 232 W CB -0.506 29.017 29.460 0.104 0.000 1.122 232 W HN -0.074 nan 8.180 nan 0.000 0.659 233 D N 0.933 121.381 120.400 0.080 0.000 2.362 233 D HA 0.156 4.797 4.640 0.002 0.000 0.242 233 D C 1.606 177.938 176.300 0.055 0.000 1.132 233 D CA 0.799 54.899 54.000 0.167 0.000 0.907 233 D CB 1.514 42.395 40.800 0.135 0.000 1.195 233 D HN 0.068 nan 8.370 nan 0.000 0.429 234 A N 1.945 124.789 122.820 0.041 0.000 1.927 234 A HA -0.250 4.071 4.320 0.002 0.000 0.220 234 A C 2.135 179.638 177.584 -0.135 0.000 1.185 234 A CA 2.545 54.566 52.037 -0.027 0.000 0.639 234 A CB -0.757 18.225 19.000 -0.030 0.000 0.820 234 A HN 0.620 nan 8.150 nan 0.000 0.451 235 S N -0.221 115.308 115.700 -0.285 0.000 2.374 235 S HA -0.183 4.289 4.470 0.002 0.000 0.227 235 S C 1.720 176.086 174.600 -0.391 0.000 1.037 235 S CA 1.721 59.551 58.200 -0.617 0.000 1.024 235 S CB -1.133 61.369 63.200 -1.164 0.000 0.861 235 S HN 0.350 nan 8.310 nan 0.000 0.456 236 V N 2.341 122.166 119.914 -0.148 0.000 2.453 236 V HA -0.085 4.037 4.120 0.002 0.000 0.247 236 V C 2.640 178.731 176.094 -0.004 0.000 1.048 236 V CA 1.699 64.001 62.300 0.003 0.000 1.049 236 V CB -0.716 31.117 31.823 0.017 0.000 0.672 236 V HN 0.460 nan 8.190 nan 0.000 0.457 237 K N 0.346 120.738 120.400 -0.013 0.000 2.057 237 K HA -0.148 4.173 4.320 0.002 0.000 0.207 237 K C 2.086 178.702 176.600 0.026 0.000 1.049 237 K CA 1.086 57.380 56.287 0.012 0.000 0.931 237 K CB -0.216 32.300 32.500 0.026 0.000 0.714 237 K HN 0.347 nan 8.250 nan 0.000 0.440 238 K N 0.677 121.079 120.400 0.003 0.000 2.442 238 K HA -0.091 4.231 4.320 0.002 0.000 0.198 238 K C 0.411 177.086 176.600 0.126 0.000 1.044 238 K CA 0.945 57.255 56.287 0.039 0.000 0.948 238 K CB -0.205 32.285 32.500 -0.017 0.000 0.762 238 K HN 0.244 nan 8.250 nan 0.000 0.472 239 N N -0.174 118.586 118.700 0.101 0.000 2.416 239 N HA 0.094 4.836 4.740 0.002 0.000 0.267 239 N C 1.121 176.543 175.510 -0.147 0.000 1.294 239 N CA -0.129 52.998 53.050 0.128 0.000 0.891 239 N CB 1.062 39.641 38.487 0.153 0.000 1.238 239 N HN 0.100 nan 8.380 nan 0.000 0.508 240 G N 1.488 110.285 108.800 -0.004 0.000 2.606 240 G HA2 -0.325 3.636 3.960 0.002 0.000 0.221 240 G HA3 -0.325 3.636 3.960 0.002 0.000 0.221 240 G C 1.374 176.088 174.900 -0.310 0.000 1.152 240 G CA 1.255 46.314 45.100 -0.068 0.000 0.765 240 G HN 0.684 nan 8.290 nan 0.000 0.595 241 W N 0.025 120.977 121.300 -0.580 0.000 2.274 241 W HA -0.266 4.396 4.660 0.002 0.000 0.314 241 W C 2.073 178.342 176.519 -0.416 0.000 1.254 241 W CA 1.304 58.002 57.345 -1.078 0.000 1.265 241 W CB -1.302 27.659 29.460 -0.833 0.000 1.141 241 W HN 0.341 nan 8.180 nan 0.000 0.505 242 W N 3.622 123.933 121.300 -1.649 0.000 2.378 242 W HA -0.190 4.471 4.660 0.002 0.000 0.313 242 W C 3.183 179.298 176.519 -0.673 0.000 1.197 242 W CA 3.824 60.263 57.345 -1.511 0.000 1.304 242 W CB -0.796 27.716 29.460 -1.581 0.000 1.148 242 W HN 0.025 nan 8.180 nan 0.000 0.494 243 T N -0.684 113.518 114.554 -0.588 0.000 2.665 243 T HA -0.273 4.078 4.350 0.002 0.000 0.268 243 T C 1.888 176.160 174.700 -0.713 0.000 1.035 243 T CA 2.359 64.037 62.100 -0.703 0.000 1.151 243 T CB -1.139 67.524 68.868 -0.341 0.000 0.862 243 T HN 0.203 nan 8.240 nan 0.000 0.438 244 A N 1.438 123.975 122.820 -0.470 0.000 1.930 244 A HA -0.036 4.285 4.320 0.002 0.000 0.217 244 A C 2.196 179.591 177.584 -0.316 0.000 1.175 244 A CA 1.998 53.854 52.037 -0.302 0.000 0.627 244 A CB -1.165 17.792 19.000 -0.071 0.000 0.815 244 A HN 0.922 nan 8.150 nan 0.000 0.443 245 H N -0.302 118.493 119.070 -0.458 0.000 2.363 245 H HA 0.167 4.724 4.556 0.002 0.000 0.301 245 H C 2.029 177.037 175.328 -0.534 0.000 1.074 245 H CA 1.780 57.600 56.048 -0.379 0.000 1.354 245 H CB -0.339 29.283 29.762 -0.235 0.000 1.397 245 H HN 0.325 nan 8.280 nan 0.000 0.516 246 A N 1.085 123.138 122.820 -1.277 0.000 1.873 246 A HA -0.301 4.020 4.320 0.002 0.000 0.218 246 A C 2.402 179.484 177.584 -0.835 0.000 1.193 246 A CA 2.026 53.300 52.037 -1.271 0.000 0.629 246 A CB -1.068 16.891 19.000 -1.735 0.000 0.826 246 A HN 0.755 nan 8.150 nan 0.000 0.447 247 E N -1.037 118.734 120.200 -0.715 0.000 2.048 247 E HA -0.365 3.986 4.350 0.002 0.000 0.202 247 E C 2.210 178.600 176.600 -0.351 0.000 1.021 247 E CA 1.942 58.071 56.400 -0.453 0.000 0.825 247 E CB -0.208 29.268 29.700 -0.374 0.000 0.756 247 E HN 0.581 nan 8.360 nan 0.000 0.454 248 Q N 0.499 120.101 119.800 -0.331 0.000 2.079 248 Q HA -0.159 4.182 4.340 0.002 0.000 0.200 248 Q C 2.161 178.017 176.000 -0.240 0.000 0.974 248 Q CA 2.058 57.727 55.803 -0.223 0.000 0.840 248 Q CB -0.372 28.282 28.738 -0.140 0.000 0.898 248 Q HN 0.496 nan 8.270 nan 0.000 0.430 249 M N -0.842 118.535 119.600 -0.371 0.000 2.080 249 M HA -0.204 4.278 4.480 0.002 0.000 0.260 249 M C 1.561 177.691 176.300 -0.283 0.000 1.068 249 M CA 1.674 56.766 55.300 -0.346 0.000 1.109 249 M CB -0.093 32.171 32.600 -0.560 0.000 1.342 249 M HN 0.350 nan 8.290 nan 0.000 0.405 250 L N -0.131 120.884 121.223 -0.345 0.000 2.072 250 L HA -0.162 4.180 4.340 0.002 0.000 0.205 250 L C 2.432 179.203 176.870 -0.165 0.000 1.079 250 L CA 1.178 55.840 54.840 -0.297 0.000 0.752 250 L CB -0.608 41.185 42.059 -0.443 0.000 0.906 250 L HN 0.277 nan 8.230 nan 0.000 0.436 251 K N -0.108 120.197 120.400 -0.157 0.000 2.211 251 K HA -0.212 4.109 4.320 0.002 0.000 0.204 251 K C 2.002 178.555 176.600 -0.078 0.000 1.047 251 K CA 1.227 57.456 56.287 -0.097 0.000 0.935 251 K CB -0.005 32.436 32.500 -0.099 0.000 0.728 251 K HN 0.327 nan 8.250 nan 0.000 0.452 252 E N 0.511 120.654 120.200 -0.096 0.000 2.076 252 E HA -0.087 4.264 4.350 0.002 0.000 0.190 252 E C 1.894 178.460 176.600 -0.056 0.000 0.979 252 E CA 0.588 56.947 56.400 -0.068 0.000 0.807 252 E CB 0.158 29.817 29.700 -0.069 0.000 0.761 252 E HN 0.204 nan 8.360 nan 0.000 0.454 253 L N 0.145 121.325 121.223 -0.072 0.000 2.156 253 L HA -0.027 4.314 4.340 0.002 0.000 0.208 253 L C 0.378 177.235 176.870 -0.022 0.000 1.095 253 L CA 0.412 55.222 54.840 -0.050 0.000 0.770 253 L CB 0.487 42.504 42.059 -0.070 0.000 0.914 253 L HN -0.093 nan 8.230 nan 0.000 0.439 254 V N 0.380 120.285 119.914 -0.016 0.000 2.340 254 V HA 0.279 4.400 4.120 0.002 0.000 0.277 254 V C -2.375 173.718 176.094 -0.000 0.000 1.017 254 V CA -1.571 60.735 62.300 0.010 0.000 0.820 254 V CB 1.040 32.895 31.823 0.054 0.000 1.028 254 V HN -0.069 nan 8.190 nan 0.000 0.436 255 P HA 0.185 nan 4.420 nan 0.000 0.260 255 P C 1.105 178.403 177.300 -0.003 0.000 1.185 255 P CA 1.436 64.532 63.100 -0.006 0.000 0.763 255 P CB 0.532 32.230 31.700 -0.003 0.000 0.776 256 G N 1.831 110.627 108.800 -0.007 0.000 2.159 256 G HA2 -0.250 3.712 3.960 0.002 0.000 0.256 256 G HA3 -0.250 3.712 3.960 0.002 0.000 0.256 256 G C 0.281 175.178 174.900 -0.005 0.000 0.977 256 G CA -0.052 45.044 45.100 -0.005 0.000 0.652 256 G HN 0.654 nan 8.290 nan 0.000 0.531 257 V N 0.859 120.774 119.914 0.002 0.000 2.872 257 V HA 0.531 4.652 4.120 0.002 0.000 0.307 257 V C 0.960 177.058 176.094 0.006 0.000 1.072 257 V CA 0.727 63.039 62.300 0.019 0.000 1.148 257 V CB 1.113 32.984 31.823 0.080 0.000 0.954 257 V HN 1.538 nan 8.190 nan 0.000 0.490 258 A N 7.539 130.361 122.820 0.002 0.000 2.306 258 A HA 0.815 5.136 4.320 0.002 0.000 0.330 258 A C -0.729 176.935 177.584 0.132 0.000 1.146 258 A CA -0.671 51.360 52.037 -0.011 0.000 0.827 258 A CB 0.816 19.672 19.000 -0.240 0.000 1.178 258 A HN 0.676 nan 8.150 nan 0.000 0.490 259 I N 2.531 123.160 120.570 0.098 0.000 2.533 259 I HA 0.225 4.397 4.170 0.002 0.000 0.290 259 I C -0.653 175.325 176.117 -0.233 0.000 1.056 259 I CA -0.792 60.551 61.300 0.072 0.000 1.057 259 I CB 1.657 39.653 38.000 -0.007 0.000 1.240 259 I HN 0.890 nan 8.210 nan 0.000 0.423 260 N N 3.601 122.139 118.700 -0.270 0.000 2.467 260 N HA 0.030 4.771 4.740 0.002 0.000 0.262 260 N C 0.881 176.090 175.510 -0.502 0.000 1.234 260 N CA -0.152 52.441 53.050 -0.762 0.000 0.952 260 N CB 0.905 39.074 38.487 -0.531 0.000 1.158 260 N HN 0.603 nan 8.380 nan 0.000 0.463 261 S N 0.839 116.256 115.700 -0.472 0.000 2.423 261 S HA -0.191 4.280 4.470 0.002 0.000 0.231 261 S C 1.678 176.037 174.600 -0.403 0.000 1.014 261 S CA 0.657 58.661 58.200 -0.328 0.000 0.965 261 S CB -0.371 62.719 63.200 -0.183 0.000 0.785 261 S HN 0.715 nan 8.310 nan 0.000 0.495 262 R N 0.388 120.668 120.500 -0.366 0.000 2.200 262 R HA -0.037 4.304 4.340 0.002 0.000 0.234 262 R C 2.204 178.267 176.300 -0.394 0.000 1.127 262 R CA 1.162 56.975 56.100 -0.479 0.000 0.989 262 R CB -0.469 29.644 30.300 -0.311 0.000 0.869 262 R HN 0.509 nan 8.270 nan 0.000 0.459 263 L N 0.728 121.751 121.223 -0.332 0.000 2.046 263 L HA -0.077 4.264 4.340 0.002 0.000 0.208 263 L C 0.406 177.063 176.870 -0.355 0.000 1.077 263 L CA 1.631 56.249 54.840 -0.371 0.000 0.747 263 L CB -0.179 41.520 42.059 -0.600 0.000 0.896 263 L HN -0.008 nan 8.230 nan 0.000 0.432 264 R N 0.549 120.831 120.500 -0.363 0.000 2.410 264 R HA 0.626 4.967 4.340 0.002 0.000 0.288 264 R C -0.563 175.610 176.300 -0.212 0.000 1.051 264 R CA 0.333 56.255 56.100 -0.297 0.000 1.021 264 R CB 0.812 30.940 30.300 -0.287 0.000 1.032 264 R HN 0.325 nan 8.270 nan 0.000 0.481 265 A N 2.219 124.955 122.820 -0.139 0.000 2.422 265 A HA 0.393 4.714 4.320 0.002 0.000 0.302 265 A C -0.717 176.865 177.584 -0.003 0.000 1.041 265 A CA -0.930 51.072 52.037 -0.059 0.000 0.708 265 A CB 1.245 20.226 19.000 -0.031 0.000 1.257 265 A HN 0.715 nan 8.150 nan 0.000 0.414 266 D N 0.785 121.206 120.400 0.035 0.000 2.433 266 D HA 0.182 4.824 4.640 0.002 0.000 0.255 266 D C -0.004 176.386 176.300 0.150 0.000 1.226 266 D CA -0.242 53.814 54.000 0.093 0.000 1.015 266 D CB 0.209 41.044 40.800 0.058 0.000 1.091 266 D HN 0.346 nan 8.370 nan 0.000 0.527 267 D N -0.981 119.533 120.400 0.189 0.000 2.271 267 D HA -0.140 4.502 4.640 0.002 0.000 0.207 267 D C 1.080 177.460 176.300 0.132 0.000 0.983 267 D CA 1.210 55.338 54.000 0.213 0.000 0.878 267 D CB -0.102 40.767 40.800 0.114 0.000 0.920 267 D HN 0.239 nan 8.370 nan 0.000 0.479 268 K N -0.837 119.616 120.400 0.089 0.000 2.374 268 K HA 0.293 4.614 4.320 0.002 0.000 0.196 268 K C 1.056 177.691 176.600 0.059 0.000 1.023 268 K CA 0.388 56.713 56.287 0.064 0.000 1.103 268 K CB 0.470 32.998 32.500 0.046 0.000 0.848 268 K HN 0.099 nan 8.250 nan 0.000 0.528 269 G N 1.140 109.979 108.800 0.065 0.000 2.179 269 G HA2 -0.333 3.628 3.960 0.002 0.000 0.257 269 G HA3 -0.333 3.628 3.960 0.002 0.000 0.257 269 G C -0.278 174.651 174.900 0.047 0.000 1.010 269 G CA 0.444 45.575 45.100 0.051 0.000 0.736 269 G HN 0.222 nan 8.290 nan 0.000 0.513 270 K N 0.070 120.499 120.400 0.049 0.000 2.156 270 K HA 0.690 5.011 4.320 0.002 0.000 0.271 270 K C 0.918 177.547 176.600 0.048 0.000 0.995 270 K CA -0.419 55.902 56.287 0.056 0.000 0.890 270 K CB 0.844 33.379 32.500 0.059 0.000 1.073 270 K HN 0.377 nan 8.250 nan 0.000 0.454 271 R N 1.180 121.720 120.500 0.066 0.000 2.782 271 R HA 0.413 4.754 4.340 0.002 0.000 0.258 271 R C 0.369 176.715 176.300 0.077 0.000 1.055 271 R CA -0.773 55.329 56.100 0.004 0.000 1.065 271 R CB 0.932 31.212 30.300 -0.034 0.000 1.172 271 R HN 0.779 nan 8.270 nan 0.000 0.510 272 H N -0.550 118.470 119.070 -0.083 0.000 4.793 272 H HA -0.266 4.291 4.556 0.002 0.000 0.067 272 H C -0.335 174.728 175.328 -0.442 0.000 0.575 272 H CA 2.214 58.125 56.048 -0.228 0.000 1.074 272 H CB -1.015 28.704 29.762 -0.072 0.000 0.820 272 H HN 0.361 nan 8.280 nan 0.000 0.816 273 F N 3.216 123.166 119.950 -0.000 0.000 2.436 273 F HA 0.277 4.805 4.527 0.002 0.000 0.340 273 F C 0.921 176.690 175.800 -0.052 0.000 1.113 273 F CA -0.560 57.388 58.000 -0.088 0.000 1.022 273 F CB 1.180 40.100 39.000 -0.133 0.000 1.128 273 F HN 0.218 nan 8.300 nan 0.000 0.466 274 D N 0.151 120.599 120.400 0.079 0.000 2.325 274 D HA 0.056 4.697 4.640 0.002 0.000 0.262 274 D C 1.001 177.340 176.300 0.065 0.000 1.263 274 D CA -0.269 53.761 54.000 0.050 0.000 1.020 274 D CB -0.010 40.799 40.800 0.014 0.000 1.117 274 D HN 0.306 nan 8.370 nan 0.000 0.545 275 S N -1.538 114.187 115.700 0.041 0.000 2.489 275 S HA -0.006 4.465 4.470 0.002 0.000 0.228 275 S C 0.643 175.261 174.600 0.029 0.000 0.995 275 S CA -0.046 58.175 58.200 0.034 0.000 0.934 275 S CB -0.452 62.763 63.200 0.026 0.000 0.771 275 S HN 0.365 nan 8.310 nan 0.000 0.522 276 N N 1.522 120.240 118.700 0.030 0.000 2.466 276 N HA 0.159 4.900 4.740 0.002 0.000 0.251 276 N C 0.936 176.471 175.510 0.043 0.000 1.164 276 N CA 0.310 53.378 53.050 0.029 0.000 0.888 276 N CB 0.137 38.637 38.487 0.022 0.000 1.177 276 N HN 0.381 nan 8.380 nan 0.000 0.498 277 G N 1.188 110.018 108.800 0.049 0.000 2.380 277 G HA2 -0.358 3.603 3.960 0.002 0.000 0.298 277 G HA3 -0.358 3.603 3.960 0.002 0.000 0.298 277 G C 0.273 175.257 174.900 0.139 0.000 0.989 277 G CA 0.472 45.607 45.100 0.058 0.000 0.836 277 G HN 0.390 nan 8.290 nan 0.000 0.511 278 R N -1.128 119.451 120.500 0.132 0.000 2.407 278 R HA 0.535 4.876 4.340 0.002 0.000 0.303 278 R C 0.206 176.510 176.300 0.006 0.000 0.981 278 R CA -1.083 55.077 56.100 0.100 0.000 0.905 278 R CB 1.209 31.533 30.300 0.040 0.000 1.099 278 R HN 0.176 nan 8.270 nan 0.000 0.459 279 L N 3.827 124.933 121.223 -0.194 0.000 2.410 279 L HA 0.177 4.518 4.340 0.002 0.000 0.273 279 L C -0.429 176.195 176.870 -0.410 0.000 1.144 279 L CA 0.853 55.260 54.840 -0.720 0.000 0.863 279 L CB 0.509 42.010 42.059 -0.930 0.000 1.140 279 L HN 0.543 nan 8.230 nan 0.000 0.463 280 M N 4.357 123.703 119.600 -0.423 0.000 2.359 280 M HA 0.604 5.085 4.480 0.002 0.000 0.322 280 M C 0.903 177.017 176.300 -0.310 0.000 1.166 280 M CA 0.180 55.308 55.300 -0.286 0.000 1.067 280 M CB 1.231 33.690 32.600 -0.235 0.000 1.523 280 M HN 0.884 nan 8.290 nan 0.000 0.467 281 G N 1.320 109.970 108.800 -0.250 0.000 2.693 281 G HA2 -0.189 3.772 3.960 0.002 0.000 0.226 281 G HA3 -0.189 3.772 3.960 0.002 0.000 0.226 281 G C -0.361 174.421 174.900 -0.197 0.000 1.354 281 G CA -0.139 44.809 45.100 -0.253 0.000 0.873 281 G HN 0.774 nan 8.290 nan 0.000 0.562 282 D N -0.344 119.947 120.400 -0.182 0.000 2.389 282 D HA 0.276 4.917 4.640 0.002 0.000 0.206 282 D C 0.579 176.942 176.300 0.106 0.000 1.055 282 D CA 1.900 55.877 54.000 -0.039 0.000 0.856 282 D CB 0.443 41.234 40.800 -0.015 0.000 0.957 282 D HN 0.702 nan 8.370 nan 0.000 0.509 283 Y N -1.610 118.668 120.300 -0.036 0.000 2.573 283 Y HA 0.356 4.907 4.550 0.002 0.000 0.328 283 Y C -0.834 175.178 175.900 0.188 0.000 1.170 283 Y CA -1.290 56.885 58.100 0.126 0.000 1.078 283 Y CB 0.778 39.312 38.460 0.123 0.000 1.341 283 Y HN -0.385 nan 8.280 nan 0.000 0.459 284 E N 2.112 122.584 120.200 0.453 0.000 2.344 284 E HA 0.285 4.636 4.350 0.002 0.000 0.270 284 E C -0.618 176.345 176.600 0.605 0.000 1.021 284 E CA 0.361 56.979 56.400 0.364 0.000 0.887 284 E CB 1.137 31.177 29.700 0.566 0.000 0.997 284 E HN 0.761 nan 8.360 nan 0.000 0.429 285 S N 2.317 118.271 115.700 0.424 0.000 2.204 285 S HA 0.394 4.865 4.470 0.002 0.000 0.178 285 S C 0.555 175.415 174.600 0.433 0.000 1.493 285 S CA -0.300 58.256 58.200 0.593 0.000 1.266 285 S CB 0.707 64.255 63.200 0.580 0.000 1.232 285 S HN 0.446 nan 8.310 nan 0.000 0.406 286 G N 0.364 109.316 108.800 0.252 0.000 2.743 286 G HA2 0.210 4.171 3.960 0.002 0.000 0.206 286 G HA3 0.210 4.171 3.960 0.002 0.000 0.206 286 G C -0.137 174.791 174.900 0.046 0.000 1.115 286 G CA -0.286 44.805 45.100 -0.016 0.000 0.782 286 G HN 0.576 nan 8.290 nan 0.000 0.524 287 Y N 1.227 121.716 120.300 0.315 0.000 2.531 287 Y HA 0.441 4.992 4.550 0.002 0.000 0.347 287 Y C 0.552 176.671 175.900 0.365 0.000 1.024 287 Y CA 0.116 58.386 58.100 0.282 0.000 1.306 287 Y CB 0.780 39.395 38.460 0.259 0.000 1.149 287 Y HN 0.060 nan 8.280 nan 0.000 0.527 288 Q N 4.414 124.470 119.800 0.425 0.000 2.406 288 Q HA 0.332 4.673 4.340 0.002 0.000 0.244 288 Q C -0.820 175.386 176.000 0.343 0.000 0.884 288 Q CA -0.795 55.282 55.803 0.457 0.000 0.813 288 Q CB 0.637 29.666 28.738 0.486 0.000 1.368 288 Q HN 0.829 nan 8.270 nan 0.000 0.439 289 R N 2.539 123.199 120.500 0.267 0.000 3.261 289 R HA -0.192 4.149 4.340 0.002 0.000 0.257 289 R C -1.163 175.206 176.300 0.116 0.000 1.014 289 R CA 1.240 57.418 56.100 0.130 0.000 0.681 289 R CB -1.800 28.562 30.300 0.103 0.000 1.155 289 R HN 0.871 nan 8.270 nan 0.000 0.424 290 R N -1.496 119.083 120.500 0.133 0.000 5.680 290 R HA 0.238 4.579 4.340 0.002 0.000 0.244 290 R C -1.843 174.566 176.300 0.181 0.000 0.922 290 R CA -1.047 55.139 56.100 0.142 0.000 1.444 290 R CB 0.488 30.896 30.300 0.181 0.000 1.198 290 R HN 0.052 nan 8.270 nan 0.000 0.733 291 L N 1.998 123.229 121.223 0.015 0.000 2.371 291 L HA 0.671 5.012 4.340 0.002 0.000 0.262 291 L C -2.138 174.524 176.870 -0.346 0.000 1.006 291 L CA -2.477 52.205 54.840 -0.263 0.000 0.818 291 L CB 2.663 44.368 42.059 -0.591 0.000 1.354 291 L HN 0.560 nan 8.230 nan 0.000 0.415 292 P HA -0.034 nan 4.420 nan 0.000 0.265 292 P C -1.022 176.231 177.300 -0.078 0.000 1.193 292 P CA -0.051 62.735 63.100 -0.525 0.000 0.765 292 P CB 0.568 31.739 31.700 -0.883 0.000 0.823 293 D N 4.041 124.431 120.400 -0.017 0.000 2.383 293 D HA 0.031 4.672 4.640 0.002 0.000 0.252 293 D C -1.527 174.783 176.300 0.016 0.000 1.166 293 D CA -1.591 52.433 54.000 0.040 0.000 0.879 293 D CB 0.977 41.787 40.800 0.016 0.000 1.164 293 D HN 0.119 nan 8.370 nan 0.000 0.462 294 P HA -0.057 nan 4.420 nan 0.000 0.230 294 P C 1.105 178.405 177.300 -0.001 0.000 1.158 294 P CA 0.317 63.416 63.100 -0.003 0.000 0.769 294 P CB 0.477 32.137 31.700 -0.066 0.000 0.807 295 V N -0.674 119.232 119.914 -0.014 0.000 2.690 295 V HA 0.063 4.184 4.120 0.002 0.000 0.240 295 V C 2.029 178.113 176.094 -0.016 0.000 1.078 295 V CA 1.243 63.538 62.300 -0.010 0.000 1.102 295 V CB -0.461 31.351 31.823 -0.017 0.000 0.800 295 V HN 0.004 nan 8.190 nan 0.000 0.479 296 K N -0.088 120.300 120.400 -0.020 0.000 2.314 296 K HA 0.053 4.374 4.320 0.002 0.000 0.198 296 K C 0.168 176.745 176.600 -0.037 0.000 1.045 296 K CA 0.681 56.955 56.287 -0.022 0.000 0.988 296 K CB 0.218 32.712 32.500 -0.012 0.000 0.783 296 K HN 0.359 nan 8.250 nan 0.000 0.484 297 D N 1.056 121.420 120.400 -0.061 0.000 2.892 297 D HA 0.100 4.741 4.640 0.002 0.000 0.291 297 D C 0.881 177.074 176.300 -0.179 0.000 1.341 297 D CA 0.012 53.954 54.000 -0.098 0.000 0.844 297 D CB 0.425 41.167 40.800 -0.096 0.000 1.093 297 D HN 0.046 nan 8.370 nan 0.000 0.480 298 L N 0.493 121.618 121.223 -0.164 0.000 2.549 298 L HA -0.151 4.190 4.340 0.002 0.000 0.229 298 L C 2.306 178.983 176.870 -0.322 0.000 1.158 298 L CA 0.846 55.532 54.840 -0.256 0.000 0.842 298 L CB -0.309 41.640 42.059 -0.183 0.000 0.952 298 L HN 0.064 nan 8.230 nan 0.000 0.452 299 K N 0.318 120.556 120.400 -0.271 0.000 2.152 299 K HA -0.161 4.160 4.320 0.002 0.000 0.206 299 K C 1.830 177.948 176.600 -0.803 0.000 1.048 299 K CA 1.694 57.777 56.287 -0.339 0.000 0.933 299 K CB -0.929 31.490 32.500 -0.134 0.000 0.721 299 K HN 0.304 nan 8.250 nan 0.000 0.447 300 V N 0.570 120.001 119.914 -0.806 0.000 2.720 300 V HA -0.199 3.922 4.120 0.002 0.000 0.256 300 V C 2.263 177.843 176.094 -0.856 0.000 1.082 300 V CA 1.919 63.507 62.300 -1.186 0.000 1.101 300 V CB -1.451 29.761 31.823 -1.019 0.000 0.693 300 V HN 0.574 nan 8.190 nan 0.000 0.479 301 T N -2.140 112.092 114.554 -0.536 0.000 3.098 301 T HA -0.115 4.236 4.350 0.002 0.000 0.266 301 T C 1.651 176.241 174.700 -0.182 0.000 1.145 301 T CA 1.477 63.409 62.100 -0.281 0.000 1.092 301 T CB -0.470 68.129 68.868 -0.449 0.000 0.908 301 T HN 0.672 nan 8.240 nan 0.000 0.526 302 Q N -0.092 119.497 119.800 -0.352 0.000 2.398 302 Q HA 0.208 4.549 4.340 0.002 0.000 0.204 302 Q C -0.028 176.100 176.000 0.214 0.000 0.932 302 Q CA 0.190 55.962 55.803 -0.050 0.000 0.916 302 Q CB 0.170 28.930 28.738 0.037 0.000 1.024 302 Q HN 0.928 nan 8.270 nan 0.000 0.504 303 W N -0.914 120.534 121.300 0.246 0.000 2.975 303 W HA 0.515 5.176 4.660 0.002 0.000 0.342 303 W C -1.037 175.704 176.519 0.371 0.000 1.168 303 W CA -1.253 56.253 57.345 0.268 0.000 1.141 303 W CB 0.463 30.080 29.460 0.262 0.000 1.445 303 W HN -0.326 nan 8.180 nan 0.000 0.560 304 D N 1.938 122.685 120.400 0.579 0.000 2.399 304 D HA 0.144 4.785 4.640 0.002 0.000 0.241 304 D C -0.096 176.691 176.300 0.811 0.000 1.133 304 D CA 0.824 55.126 54.000 0.504 0.000 0.890 304 D CB 0.548 41.537 40.800 0.315 0.000 1.201 304 D HN 0.586 nan 8.370 nan 0.000 0.432 305 W N 0.399 122.000 121.300 0.502 0.000 3.059 305 W HA 0.495 5.157 4.660 0.002 0.000 0.329 305 W C -1.632 175.201 176.519 0.524 0.000 1.246 305 W CA -0.835 56.876 57.345 0.608 0.000 1.190 305 W CB 1.039 30.871 29.460 0.619 0.000 1.423 305 W HN 0.332 nan 8.180 nan 0.000 0.571 306 E N 1.715 122.394 120.200 0.799 0.000 2.287 306 E HA 0.568 4.919 4.350 0.002 0.000 0.274 306 E C -1.390 175.652 176.600 0.736 0.000 0.896 306 E CA -0.444 56.285 56.400 0.548 0.000 0.788 306 E CB 2.119 32.175 29.700 0.592 0.000 1.244 306 E HN 0.675 nan 8.360 nan 0.000 0.408 307 A N 2.857 126.004 122.820 0.545 0.000 2.295 307 A HA 0.677 4.998 4.320 0.002 0.000 0.318 307 A C -0.755 177.094 177.584 0.442 0.000 1.134 307 A CA -0.484 51.895 52.037 0.571 0.000 0.827 307 A CB 0.900 20.202 19.000 0.503 0.000 1.136 307 A HN 0.703 nan 8.150 nan 0.000 0.493 308 C N 1.658 121.254 119.300 0.493 0.000 2.547 308 C HA 0.826 5.287 4.460 0.002 0.000 0.313 308 C C -0.155 175.105 174.990 0.451 0.000 1.191 308 C CA -0.463 58.854 59.018 0.498 0.000 1.474 308 C CB 0.546 28.660 27.740 0.623 0.000 2.081 308 C HN 0.959 nan 8.230 nan 0.000 0.476 309 M N 1.328 121.070 119.600 0.237 0.000 2.531 309 M HA 0.744 5.225 4.480 0.002 0.000 0.286 309 M C -0.362 175.707 176.300 -0.385 0.000 1.232 309 M CA -0.218 55.057 55.300 -0.041 0.000 0.877 309 M CB 1.899 34.471 32.600 -0.046 0.000 1.726 309 M HN 0.587 nan 8.290 nan 0.000 0.463 310 T N -1.099 113.070 114.554 -0.643 0.000 2.934 310 T HA 0.594 4.945 4.350 0.002 0.000 0.283 310 T C 0.802 175.195 174.700 -0.512 0.000 1.005 310 T CA -0.849 60.796 62.100 -0.759 0.000 1.041 310 T CB 1.349 69.581 68.868 -1.060 0.000 1.042 310 T HN 0.711 nan 8.240 nan 0.000 0.505 311 I N 1.031 121.292 120.570 -0.515 0.000 2.193 311 I HA 0.098 4.269 4.170 0.002 0.000 0.240 311 I C -1.284 174.433 176.117 -0.667 0.000 1.084 311 I CA -0.170 60.827 61.300 -0.506 0.000 1.365 311 I CB -0.916 36.848 38.000 -0.393 0.000 1.064 311 I HN 0.496 nan 8.210 nan 0.000 0.410 312 P HA -0.029 nan 4.420 nan 0.000 0.297 312 P C 0.507 177.485 177.300 -0.537 0.000 1.303 312 P CA 0.085 62.678 63.100 -0.845 0.000 0.753 312 P CB 0.451 31.470 31.700 -1.136 0.000 1.281 313 E N -0.089 119.879 120.200 -0.388 0.000 2.077 313 E HA -0.229 4.122 4.350 0.002 0.000 0.193 313 E C 0.390 176.832 176.600 -0.263 0.000 0.989 313 E CA 1.371 57.625 56.400 -0.243 0.000 0.800 313 E CB -0.126 29.480 29.700 -0.157 0.000 0.746 313 E HN 0.293 nan 8.360 nan 0.000 0.452 314 N N 0.120 118.638 118.700 -0.303 0.000 2.658 314 N HA 0.031 4.772 4.740 0.002 0.000 0.238 314 N C -2.060 173.305 175.510 -0.243 0.000 1.495 314 N CA -0.218 52.680 53.050 -0.253 0.000 0.883 314 N CB 0.603 39.048 38.487 -0.069 0.000 1.463 314 N HN -0.030 nan 8.380 nan 0.000 0.531 315 Q N 0.617 120.168 119.800 -0.415 0.000 2.320 315 Q HA 0.282 4.623 4.340 0.002 0.000 0.268 315 Q C 0.023 175.821 176.000 -0.336 0.000 1.023 315 Q CA -0.370 55.315 55.803 -0.196 0.000 0.744 315 Q CB 0.942 29.624 28.738 -0.093 0.000 1.246 315 Q HN 0.433 nan 8.270 nan 0.000 0.462 316 W N 1.909 123.128 121.300 -0.134 0.000 2.633 316 W HA 0.209 4.870 4.660 0.002 0.000 0.295 316 W C 1.417 177.851 176.519 -0.142 0.000 1.133 316 W CA 0.466 57.592 57.345 -0.364 0.000 1.490 316 W CB -0.278 28.609 29.460 -0.956 0.000 1.127 316 W HN 0.632 nan 8.180 nan 0.000 0.538 317 G N -0.167 108.694 108.800 0.101 0.000 2.636 317 G HA2 0.028 3.989 3.960 0.002 0.000 0.246 317 G HA3 0.028 3.989 3.960 0.002 0.000 0.246 317 G C -1.291 173.878 174.900 0.449 0.000 1.216 317 G CA -0.584 44.678 45.100 0.269 0.000 0.854 317 G HN 0.102 nan 8.290 nan 0.000 0.572 318 Y N 1.504 122.088 120.300 0.473 0.000 2.650 318 Y HA 0.168 4.719 4.550 0.001 0.000 0.331 318 Y C 0.439 176.566 175.900 0.377 0.000 1.165 318 Y CA 0.007 58.324 58.100 0.361 0.000 1.473 318 Y CB 0.126 38.755 38.460 0.281 0.000 1.224 318 Y HN 0.524 nan 8.280 nan 0.000 0.533 319 H N 7.191 126.077 119.070 -0.307 0.000 2.469 319 H HA 0.207 4.764 4.556 0.002 0.000 0.342 319 H C 0.401 175.394 175.328 -0.558 0.000 1.115 319 H CA -0.510 55.438 56.048 -0.167 0.000 1.204 319 H CB 1.768 31.619 29.762 0.149 0.000 1.492 319 H HN 0.921 nan 8.280 nan 0.000 0.499 320 K N 2.155 122.413 120.400 -0.237 0.000 2.288 320 K HA -0.055 4.266 4.320 0.002 0.000 0.201 320 K C -0.235 176.449 176.600 0.140 0.000 1.048 320 K CA 0.894 57.158 56.287 -0.039 0.000 0.956 320 K CB 0.530 33.114 32.500 0.140 0.000 0.746 320 K HN 0.144 nan 8.250 nan 0.000 0.461 321 D N -0.197 120.479 120.400 0.461 0.000 2.446 321 D HA 0.092 4.733 4.640 0.002 0.000 0.251 321 D C -0.619 175.871 176.300 0.316 0.000 1.137 321 D CA -0.726 53.468 54.000 0.324 0.000 0.890 321 D CB 0.292 41.266 40.800 0.289 0.000 1.071 321 D HN 0.124 nan 8.370 nan 0.000 0.528 322 W N 1.859 123.142 121.300 -0.029 0.000 2.800 322 W HA -0.027 4.635 4.660 0.003 0.000 0.249 322 W C 2.217 178.678 176.519 -0.096 0.000 1.294 322 W CA 0.495 57.783 57.345 -0.096 0.000 1.402 322 W CB -0.452 28.953 29.460 -0.093 0.000 1.126 322 W HN 0.451 nan 8.180 nan 0.000 0.652 323 S N -0.829 114.944 115.700 0.122 0.000 2.561 323 S HA -0.050 4.422 4.470 0.002 0.000 0.225 323 S C 1.611 176.208 174.600 -0.004 0.000 0.977 323 S CA 0.484 58.711 58.200 0.046 0.000 0.926 323 S CB -0.574 62.660 63.200 0.057 0.000 0.769 323 S HN 0.255 nan 8.310 nan 0.000 0.533 324 L N 2.007 123.212 121.223 -0.030 0.000 2.465 324 L HA 0.180 4.521 4.340 0.002 0.000 0.224 324 L C 1.128 177.937 176.870 -0.103 0.000 1.145 324 L CA 0.384 55.184 54.840 -0.066 0.000 0.834 324 L CB -0.476 41.530 42.059 -0.089 0.000 0.944 324 L HN 0.568 nan 8.230 nan 0.000 0.451 325 S N -3.149 112.469 115.700 -0.136 0.000 2.656 325 S HA 0.309 4.780 4.470 0.002 0.000 0.273 325 S C -1.068 173.456 174.600 -0.125 0.000 1.168 325 S CA -0.852 57.269 58.200 -0.131 0.000 0.817 325 S CB 1.070 64.155 63.200 -0.192 0.000 1.146 325 S HN 0.009 nan 8.310 nan 0.000 0.475 326 Y N 1.613 121.801 120.300 -0.188 0.000 2.526 326 Y HA 0.474 5.025 4.550 0.002 0.000 0.330 326 Y C -0.484 175.265 175.900 -0.251 0.000 1.156 326 Y CA -0.070 57.924 58.100 -0.177 0.000 1.419 326 Y CB 0.461 38.836 38.460 -0.142 0.000 1.250 326 Y HN 0.551 nan 8.280 nan 0.000 0.540 327 V N 7.786 127.066 119.914 -1.057 0.000 2.328 327 V HA 0.208 4.330 4.120 0.002 0.000 0.278 327 V C -0.172 175.305 176.094 -1.028 0.000 1.021 327 V CA -1.288 60.482 62.300 -0.884 0.000 0.838 327 V CB 0.791 32.283 31.823 -0.551 0.000 0.999 327 V HN 0.670 nan 8.190 nan 0.000 0.447 328 K N 3.040 123.060 120.400 -0.634 0.000 2.524 328 K HA 0.130 4.451 4.320 0.002 0.000 0.279 328 K C 0.874 177.340 176.600 -0.224 0.000 0.993 328 K CA 0.144 56.249 56.287 -0.303 0.000 1.030 328 K CB 0.344 32.746 32.500 -0.162 0.000 0.891 328 K HN 0.890 nan 8.250 nan 0.000 0.488 329 T N 0.284 114.780 114.554 -0.096 0.000 2.828 329 T HA 0.133 4.485 4.350 0.002 0.000 0.290 329 T C -1.780 172.897 174.700 -0.039 0.000 1.019 329 T CA -1.796 60.275 62.100 -0.047 0.000 1.031 329 T CB 0.953 69.829 68.868 0.012 0.000 1.001 329 T HN 0.246 nan 8.240 nan 0.000 0.531 330 P HA -0.024 nan 4.420 nan 0.000 0.216 330 P C 1.589 178.857 177.300 -0.054 0.000 1.153 330 P CA 1.020 64.102 63.100 -0.030 0.000 0.858 330 P CB -0.098 31.602 31.700 0.001 0.000 0.789 331 I N -0.587 119.967 120.570 -0.027 0.000 2.315 331 I HA -0.204 3.967 4.170 0.002 0.000 0.248 331 I C 2.186 178.303 176.117 0.001 0.000 1.117 331 I CA 1.398 62.687 61.300 -0.017 0.000 1.404 331 I CB -0.580 37.442 38.000 0.036 0.000 1.071 331 I HN 0.012 nan 8.210 nan 0.000 0.419 332 E N 0.270 120.468 120.200 -0.002 0.000 2.110 332 E HA -0.170 4.181 4.350 0.002 0.000 0.193 332 E C 2.305 178.863 176.600 -0.070 0.000 0.988 332 E CA 1.150 57.541 56.400 -0.017 0.000 0.804 332 E CB 0.037 29.756 29.700 0.032 0.000 0.745 332 E HN 0.301 nan 8.360 nan 0.000 0.458 333 V N 1.144 121.007 119.914 -0.085 0.000 2.379 333 V HA -0.214 3.907 4.120 0.002 0.000 0.245 333 V C 2.186 178.194 176.094 -0.142 0.000 1.044 333 V CA 1.292 63.524 62.300 -0.113 0.000 1.036 333 V CB -0.286 31.468 31.823 -0.114 0.000 0.664 333 V HN 0.242 nan 8.190 nan 0.000 0.453 334 I N 0.235 120.704 120.570 -0.168 0.000 2.208 334 I HA -0.275 3.896 4.170 0.002 0.000 0.245 334 I C 2.485 178.466 176.117 -0.228 0.000 1.097 334 I CA 1.941 63.078 61.300 -0.272 0.000 1.363 334 I CB -0.466 37.209 38.000 -0.541 0.000 1.051 334 I HN 0.392 nan 8.210 nan 0.000 0.413 335 D N 1.051 121.312 120.400 -0.233 0.000 2.133 335 D HA -0.214 4.427 4.640 0.002 0.000 0.195 335 D C 2.320 178.370 176.300 -0.418 0.000 0.997 335 D CA 1.530 55.136 54.000 -0.656 0.000 0.840 335 D CB 0.037 40.512 40.800 -0.541 0.000 0.947 335 D HN 0.298 nan 8.370 nan 0.000 0.452 336 R N -0.184 120.174 120.500 -0.236 0.000 2.092 336 R HA -0.051 4.290 4.340 0.002 0.000 0.231 336 R C 2.677 178.868 176.300 -0.181 0.000 1.119 336 R CA 0.714 56.705 56.100 -0.181 0.000 0.970 336 R CB -0.141 30.079 30.300 -0.132 0.000 0.864 336 R HN 0.302 nan 8.270 nan 0.000 0.440 337 I N 0.036 120.502 120.570 -0.173 0.000 2.142 337 I HA -0.272 3.899 4.170 0.002 0.000 0.240 337 I C 2.238 178.261 176.117 -0.155 0.000 1.078 337 I CA 1.234 62.453 61.300 -0.135 0.000 1.343 337 I CB -0.257 37.678 38.000 -0.108 0.000 1.046 337 I HN -0.042 nan 8.210 nan 0.000 0.405 338 V N 0.178 119.969 119.914 -0.206 0.000 2.427 338 V HA -0.339 3.782 4.120 0.002 0.000 0.248 338 V C 2.415 178.252 176.094 -0.428 0.000 1.051 338 V CA 2.254 64.434 62.300 -0.200 0.000 1.048 338 V CB -1.007 30.792 31.823 -0.039 0.000 0.666 338 V HN 0.520 nan 8.190 nan 0.000 0.456 339 H N 0.381 118.915 119.070 -0.894 0.000 2.289 339 H HA -0.250 4.307 4.556 0.002 0.000 0.296 339 H C 2.253 177.412 175.328 -0.281 0.000 1.091 339 H CA 1.831 57.321 56.048 -0.930 0.000 1.274 339 H CB 0.002 29.396 29.762 -0.614 0.000 1.364 339 H HN 0.415 nan 8.280 nan 0.000 0.490 340 A N 0.142 122.975 122.820 0.023 0.000 1.865 340 A HA -0.165 4.156 4.320 0.002 0.000 0.217 340 A C 2.681 180.236 177.584 -0.048 0.000 1.191 340 A CA 1.865 53.923 52.037 0.035 0.000 0.623 340 A CB -0.955 17.958 19.000 -0.144 0.000 0.826 340 A HN 0.346 nan 8.150 nan 0.000 0.444 341 V N 0.981 120.852 119.914 -0.072 0.000 2.343 341 V HA -0.239 3.882 4.120 0.002 0.000 0.247 341 V C 2.941 179.088 176.094 0.088 0.000 1.051 341 V CA 2.312 64.595 62.300 -0.028 0.000 1.036 341 V CB -1.010 30.802 31.823 -0.017 0.000 0.654 341 V HN 0.839 nan 8.190 nan 0.000 0.451 342 S N -0.450 115.311 115.700 0.102 0.000 2.465 342 S HA -0.150 4.321 4.470 0.002 0.000 0.241 342 S C 1.493 176.308 174.600 0.358 0.000 1.000 342 S CA 1.592 59.926 58.200 0.223 0.000 0.964 342 S CB -0.448 62.867 63.200 0.193 0.000 0.763 342 S HN 0.596 nan 8.310 nan 0.000 0.512 343 M N 0.607 120.405 119.600 0.331 0.000 2.589 343 M HA 0.343 4.825 4.480 0.002 0.000 0.344 343 M C 1.069 177.616 176.300 0.411 0.000 1.168 343 M CA 0.270 55.778 55.300 0.347 0.000 0.956 343 M CB 0.889 33.702 32.600 0.354 0.000 1.370 343 M HN 0.471 nan 8.290 nan 0.000 0.518 344 G N 0.764 109.732 108.800 0.280 0.000 2.179 344 G HA2 -0.198 3.763 3.960 0.002 0.000 0.257 344 G HA3 -0.198 3.763 3.960 0.002 0.000 0.257 344 G C 0.120 174.905 174.900 -0.193 0.000 1.010 344 G CA 0.094 45.288 45.100 0.156 0.000 0.736 344 G HN 0.634 nan 8.290 nan 0.000 0.513 345 G N -0.900 107.519 108.800 -0.635 0.000 2.511 345 G HA2 0.613 4.574 3.960 0.002 0.000 0.318 345 G HA3 0.613 4.574 3.960 0.002 0.000 0.318 345 G C -0.363 174.051 174.900 -0.810 0.000 1.210 345 G CA -0.723 43.361 45.100 -1.694 0.000 0.969 345 G HN 0.241 nan 8.290 nan 0.000 0.484 346 N N -0.621 117.743 118.700 -0.560 0.000 2.493 346 N HA 0.637 5.379 4.740 0.002 0.000 0.275 346 N C -0.299 175.128 175.510 -0.138 0.000 1.186 346 N CA -0.334 52.591 53.050 -0.208 0.000 0.978 346 N CB 1.595 40.051 38.487 -0.051 0.000 1.184 346 N HN 0.470 nan 8.380 nan 0.000 0.487 347 M N 0.860 120.437 119.600 -0.037 0.000 2.326 347 M HA 0.508 4.989 4.480 0.002 0.000 0.292 347 M C -2.071 174.231 176.300 0.003 0.000 1.081 347 M CA -0.685 54.617 55.300 0.004 0.000 0.919 347 M CB 1.561 34.138 32.600 -0.038 0.000 1.634 347 M HN 0.157 nan 8.290 nan 0.000 0.451 348 V N 5.252 125.201 119.914 0.059 0.000 2.483 348 V HA 0.621 4.742 4.120 0.002 0.000 0.297 348 V C -0.866 175.281 176.094 0.088 0.000 1.027 348 V CA -0.872 61.435 62.300 0.013 0.000 0.855 348 V CB 1.764 33.605 31.823 0.031 0.000 0.995 348 V HN 0.693 nan 8.190 nan 0.000 0.424 349 V N 4.362 124.289 119.914 0.023 0.000 2.383 349 V HA 0.323 4.445 4.120 0.002 0.000 0.275 349 V C 0.232 176.293 176.094 -0.054 0.000 1.036 349 V CA -0.498 61.767 62.300 -0.059 0.000 0.889 349 V CB 1.496 33.244 31.823 -0.125 0.000 0.985 349 V HN 0.966 nan 8.190 nan 0.000 0.459 350 N N 3.835 122.471 118.700 -0.107 0.000 2.518 350 N HA 0.516 5.258 4.740 0.002 0.000 0.283 350 N C -1.199 174.166 175.510 -0.242 0.000 1.119 350 N CA -0.145 52.942 53.050 0.061 0.000 0.983 350 N CB 0.651 39.198 38.487 0.099 0.000 1.139 350 N HN 0.399 nan 8.380 nan 0.000 0.465 351 F N 0.334 120.455 119.950 0.285 0.000 2.546 351 F HA 0.527 5.055 4.527 0.001 0.000 0.320 351 F C 0.910 176.920 175.800 0.350 0.000 1.076 351 F CA -0.963 57.217 58.000 0.299 0.000 0.928 351 F CB 2.467 41.651 39.000 0.306 0.000 1.189 351 F HN 0.531 nan 8.300 nan 0.000 0.465 352 G N 2.841 111.937 108.800 0.493 0.000 3.378 352 G HA2 0.523 4.484 3.960 0.002 0.000 0.332 352 G HA3 0.523 4.484 3.960 0.002 0.000 0.332 352 G C -3.107 171.956 174.900 0.272 0.000 1.490 352 G CA -1.621 43.740 45.100 0.434 0.000 1.068 352 G HN 0.201 nan 8.290 nan 0.000 0.492 353 P HA -0.004 nan 4.420 nan 0.000 0.266 353 P C 0.446 177.570 177.300 -0.293 0.000 1.195 353 P CA 0.162 62.846 63.100 -0.693 0.000 0.768 353 P CB 0.634 31.441 31.700 -1.489 0.000 0.838 354 Q N 1.592 121.146 119.800 -0.410 0.000 2.479 354 Q HA 0.048 4.389 4.340 0.002 0.000 0.267 354 Q C 1.506 177.410 176.000 -0.161 0.000 1.071 354 Q CA 0.167 55.648 55.803 -0.538 0.000 0.935 354 Q CB 0.140 28.601 28.738 -0.461 0.000 1.295 354 Q HN 0.481 nan 8.270 nan 0.000 0.476 355 A N 2.078 124.763 122.820 -0.224 0.000 2.024 355 A HA -0.211 4.110 4.320 0.002 0.000 0.220 355 A C 1.293 178.801 177.584 -0.126 0.000 1.164 355 A CA 1.952 53.937 52.037 -0.086 0.000 0.643 355 A CB -0.423 18.486 19.000 -0.151 0.000 0.806 355 A HN 0.870 nan 8.150 nan 0.000 0.451 356 D N -2.451 117.875 120.400 -0.123 0.000 2.340 356 D HA 0.291 4.932 4.640 0.002 0.000 0.220 356 D C 1.111 177.411 176.300 -0.000 0.000 1.039 356 D CA 0.839 54.780 54.000 -0.098 0.000 0.866 356 D CB -0.557 40.187 40.800 -0.094 0.000 0.913 356 D HN 0.772 nan 8.370 nan 0.000 0.523 357 G N -0.183 108.671 108.800 0.090 0.000 2.157 357 G HA2 -0.246 3.715 3.960 0.002 0.000 0.248 357 G HA3 -0.246 3.715 3.960 0.002 0.000 0.248 357 G C -0.221 174.765 174.900 0.143 0.000 0.979 357 G CA 0.172 45.380 45.100 0.180 0.000 0.650 357 G HN 0.573 nan 8.290 nan 0.000 0.529 358 D N -0.799 119.545 120.400 -0.093 0.000 2.442 358 D HA 0.715 5.356 4.640 0.002 0.000 0.254 358 D C -0.225 175.798 176.300 -0.460 0.000 1.069 358 D CA -0.782 53.131 54.000 -0.143 0.000 1.017 358 D CB 0.768 41.542 40.800 -0.043 0.000 1.172 358 D HN -0.052 nan 8.370 nan 0.000 0.561 359 F N 0.845 120.659 119.950 -0.226 0.000 2.420 359 F HA 0.342 4.870 4.527 0.001 0.000 0.342 359 F C 1.031 176.756 175.800 -0.126 0.000 1.113 359 F CA -1.008 56.857 58.000 -0.226 0.000 1.059 359 F CB 1.044 39.865 39.000 -0.298 0.000 1.128 359 F HN 0.155 nan 8.300 nan 0.000 0.475 360 R N 3.569 124.100 120.500 0.051 0.000 2.698 360 R HA 0.083 4.424 4.340 0.002 0.000 0.266 360 R C -2.236 174.061 176.300 -0.005 0.000 1.026 360 R CA -0.904 55.189 56.100 -0.012 0.000 1.102 360 R CB -0.225 30.000 30.300 -0.125 0.000 0.978 360 R HN 0.309 nan 8.270 nan 0.000 0.436 361 P HA -0.160 nan 4.420 nan 0.000 0.218 361 P C 0.385 177.693 177.300 0.013 0.000 1.148 361 P CA 1.398 64.499 63.100 0.001 0.000 0.822 361 P CB 0.153 31.853 31.700 -0.001 0.000 0.784 362 E N -0.240 119.952 120.200 -0.013 0.000 2.072 362 E HA -0.167 4.184 4.350 0.002 0.000 0.191 362 E C 1.927 178.599 176.600 0.121 0.000 0.985 362 E CA 1.105 57.542 56.400 0.063 0.000 0.801 362 E CB -0.520 29.247 29.700 0.113 0.000 0.750 362 E HN 0.427 nan 8.360 nan 0.000 0.452 363 E N 0.502 120.772 120.200 0.116 0.000 2.158 363 E HA -0.084 4.267 4.350 0.002 0.000 0.191 363 E C 1.842 178.560 176.600 0.197 0.000 0.982 363 E CA 0.571 57.130 56.400 0.265 0.000 0.823 363 E CB 0.043 30.006 29.700 0.440 0.000 0.766 363 E HN 0.133 nan 8.360 nan 0.000 0.468 364 K N 0.848 121.293 120.400 0.074 0.000 2.026 364 K HA -0.135 4.186 4.320 0.002 0.000 0.208 364 K C 2.231 178.844 176.600 0.021 0.000 1.048 364 K CA 1.208 57.491 56.287 -0.008 0.000 0.929 364 K CB -0.153 32.340 32.500 -0.011 0.000 0.713 364 K HN 0.034 nan 8.250 nan 0.000 0.439 365 A N 1.274 124.122 122.820 0.046 0.000 1.877 365 A HA -0.221 4.100 4.320 0.002 0.000 0.216 365 A C 2.137 179.760 177.584 0.064 0.000 1.186 365 A CA 1.716 53.782 52.037 0.048 0.000 0.620 365 A CB -0.485 18.544 19.000 0.049 0.000 0.822 365 A HN 0.264 nan 8.150 nan 0.000 0.443 366 M N 0.483 120.138 119.600 0.093 0.000 2.082 366 M HA -0.123 4.358 4.480 0.002 0.000 0.258 366 M C 2.135 178.504 176.300 0.115 0.000 1.069 366 M CA 1.928 57.284 55.300 0.093 0.000 1.102 366 M CB -0.805 31.849 32.600 0.090 0.000 1.336 366 M HN 0.388 nan 8.290 nan 0.000 0.404 367 A N -1.510 121.403 122.820 0.155 0.000 1.873 367 A HA -0.141 4.180 4.320 0.002 0.000 0.215 367 A C 2.231 179.844 177.584 0.049 0.000 1.186 367 A CA 2.295 54.398 52.037 0.110 0.000 0.616 367 A CB -1.396 17.575 19.000 -0.049 0.000 0.823 367 A HN 0.571 nan 8.150 nan 0.000 0.442 368 T N 0.235 114.806 114.554 0.028 0.000 2.746 368 T HA -0.008 4.343 4.350 0.002 0.000 0.267 368 T C 2.197 176.933 174.700 0.060 0.000 1.039 368 T CA 1.548 63.665 62.100 0.028 0.000 1.142 368 T CB -0.403 68.475 68.868 0.016 0.000 0.866 368 T HN 0.585 nan 8.240 nan 0.000 0.444 369 A N 0.969 123.830 122.820 0.070 0.000 1.898 369 A HA 0.019 4.340 4.320 0.002 0.000 0.216 369 A C 2.269 179.930 177.584 0.129 0.000 1.181 369 A CA 1.107 53.198 52.037 0.090 0.000 0.620 369 A CB -0.677 18.364 19.000 0.069 0.000 0.819 369 A HN 0.515 nan 8.150 nan 0.000 0.442 370 I N -0.392 120.245 120.570 0.111 0.000 2.202 370 I HA -0.166 4.006 4.170 0.002 0.000 0.242 370 I C 2.764 178.996 176.117 0.191 0.000 1.091 370 I CA 0.990 62.372 61.300 0.138 0.000 1.368 370 I CB -0.788 37.268 38.000 0.095 0.000 1.058 370 I HN 0.391 nan 8.210 nan 0.000 0.410 371 G N 1.228 110.108 108.800 0.133 0.000 2.556 371 G HA2 -0.314 3.648 3.960 0.002 0.000 0.220 371 G HA3 -0.314 3.648 3.960 0.002 0.000 0.220 371 G C 1.727 176.702 174.900 0.124 0.000 1.156 371 G CA 1.107 46.275 45.100 0.114 0.000 0.766 371 G HN 0.333 nan 8.290 nan 0.000 0.583 372 K N -1.155 119.320 120.400 0.126 0.000 2.097 372 K HA -0.084 4.237 4.320 0.002 0.000 0.205 372 K C 2.123 178.806 176.600 0.139 0.000 1.050 372 K CA 1.074 57.422 56.287 0.101 0.000 0.938 372 K CB -0.246 32.313 32.500 0.098 0.000 0.718 372 K HN 0.508 nan 8.250 nan 0.000 0.442 373 W N 0.921 122.253 121.300 0.053 0.000 2.418 373 W HA -0.128 4.532 4.660 0.001 0.000 0.292 373 W C 1.703 178.279 176.519 0.096 0.000 1.213 373 W CA 0.961 58.377 57.345 0.118 0.000 1.283 373 W CB 0.179 29.727 29.460 0.147 0.000 1.119 373 W HN -0.063 nan 8.180 nan 0.000 0.542 374 M N 0.137 119.938 119.600 0.336 0.000 2.229 374 M HA -0.146 4.335 4.480 0.002 0.000 0.264 374 M C 1.688 177.993 176.300 0.008 0.000 1.063 374 M CA 1.482 56.878 55.300 0.160 0.000 1.114 374 M CB -1.888 30.840 32.600 0.213 0.000 1.387 374 M HN 0.159 nan 8.290 nan 0.000 0.420 375 N N 0.574 119.270 118.700 -0.007 0.000 2.142 375 N HA -0.162 4.580 4.740 0.002 0.000 0.186 375 N C 1.744 177.133 175.510 -0.201 0.000 1.023 375 N CA 1.332 54.347 53.050 -0.057 0.000 0.852 375 N CB 0.024 38.487 38.487 -0.041 0.000 0.998 375 N HN 0.152 nan 8.380 nan 0.000 0.424 376 R N -1.076 119.198 120.500 -0.376 0.000 2.062 376 R HA -0.019 4.323 4.340 0.002 0.000 0.231 376 R C 0.833 176.615 176.300 -0.864 0.000 1.136 376 R CA 1.682 57.350 56.100 -0.720 0.000 0.948 376 R CB -0.345 29.304 30.300 -1.085 0.000 0.845 376 R HN 0.350 nan 8.270 nan 0.000 0.430 377 Y N -1.287 118.633 120.300 -0.634 0.000 2.531 377 Y HA 0.390 4.942 4.550 0.002 0.000 0.249 377 Y C 1.702 177.254 175.900 -0.579 0.000 1.168 377 Y CA -0.040 57.586 58.100 -0.791 0.000 1.226 377 Y CB 0.331 37.825 38.460 -1.609 0.000 1.177 377 Y HN 0.199 nan 8.280 nan 0.000 0.527 378 G N 0.620 109.255 108.800 -0.275 0.000 2.479 378 G HA2 -0.319 3.642 3.960 0.002 0.000 0.220 378 G HA3 -0.319 3.642 3.960 0.002 0.000 0.220 378 G C 1.757 176.518 174.900 -0.233 0.000 1.115 378 G CA 0.999 45.932 45.100 -0.277 0.000 0.757 378 G HN 0.381 nan 8.290 nan 0.000 0.560 379 K N 0.693 120.987 120.400 -0.177 0.000 2.211 379 K HA 0.071 4.392 4.320 0.002 0.000 0.204 379 K C 2.327 178.614 176.600 -0.522 0.000 1.047 379 K CA 1.155 57.320 56.287 -0.202 0.000 0.935 379 K CB -0.234 32.181 32.500 -0.142 0.000 0.728 379 K HN 0.215 nan 8.250 nan 0.000 0.452 380 A N 0.218 122.654 122.820 -0.640 0.000 2.238 380 A HA 0.115 4.437 4.320 0.002 0.000 0.208 380 A C 1.400 178.832 177.584 -0.253 0.000 1.177 380 A CA 0.358 51.949 52.037 -0.742 0.000 0.804 380 A CB 0.260 18.969 19.000 -0.485 0.000 0.823 380 A HN 0.163 nan 8.150 nan 0.000 0.482 381 V N -2.282 117.493 119.914 -0.231 0.000 3.134 381 V HA 0.114 4.235 4.120 0.002 0.000 0.222 381 V C 0.270 176.291 176.094 -0.121 0.000 1.247 381 V CA -0.203 61.987 62.300 -0.184 0.000 1.281 381 V CB -0.872 30.775 31.823 -0.293 0.000 1.169 381 V HN 0.390 nan 8.190 nan 0.000 0.512 382 Y N 1.263 121.566 120.300 0.005 0.000 2.721 382 Y HA 0.380 4.931 4.550 0.001 0.000 0.329 382 Y C 1.238 177.147 175.900 0.016 0.000 1.211 382 Y CA 0.092 58.197 58.100 0.008 0.000 1.512 382 Y CB -0.580 37.880 38.460 -0.000 0.000 1.249 382 Y HN 0.424 nan 8.280 nan 0.000 0.549 383 A N 0.683 123.612 122.820 0.183 0.000 2.861 383 A HA -0.267 4.054 4.320 0.002 0.000 0.261 383 A C 0.387 178.041 177.584 0.116 0.000 1.351 383 A CA 0.717 52.828 52.037 0.124 0.000 0.904 383 A CB -2.201 16.868 19.000 0.115 0.000 1.076 383 A HN 0.674 nan 8.150 nan 0.000 0.729 384 C N -0.493 118.871 119.300 0.108 0.000 2.328 384 C HA 0.860 5.321 4.460 0.002 0.000 0.378 384 C C 0.672 175.729 174.990 0.113 0.000 1.249 384 C CA -0.027 59.066 59.018 0.125 0.000 2.204 384 C CB 1.412 29.230 27.740 0.131 0.000 2.218 384 C HN 0.740 nan 8.230 nan 0.000 0.564 385 D N -2.235 118.246 120.400 0.135 0.000 2.825 385 D HA 0.224 4.865 4.640 0.002 0.000 0.327 385 D C -1.521 174.906 176.300 0.211 0.000 1.277 385 D CA -0.414 53.680 54.000 0.155 0.000 0.950 385 D CB 0.869 41.758 40.800 0.148 0.000 1.438 385 D HN 0.471 nan 8.370 nan 0.000 0.526 386 Y N 1.071 121.438 120.300 0.112 0.000 2.526 386 Y HA 0.370 4.921 4.550 0.002 0.000 0.330 386 Y C 0.723 176.689 175.900 0.110 0.000 1.156 386 Y CA 0.375 58.550 58.100 0.125 0.000 1.419 386 Y CB 0.983 39.516 38.460 0.123 0.000 1.250 386 Y HN 0.335 nan 8.280 nan 0.000 0.540 387 A N 4.158 126.745 122.820 -0.388 0.000 2.132 387 A HA 0.304 4.626 4.320 0.002 0.000 0.213 387 A C 1.849 179.146 177.584 -0.478 0.000 1.154 387 A CA 0.688 52.500 52.037 -0.375 0.000 0.753 387 A CB -0.948 17.854 19.000 -0.331 0.000 0.826 387 A HN 1.790 nan 8.150 nan 0.000 0.469 388 G N -2.156 105.906 108.800 -1.230 0.000 2.179 388 G HA2 -0.240 3.722 3.960 0.002 0.000 0.260 388 G HA3 -0.240 3.722 3.960 0.002 0.000 0.260 388 G C -0.058 174.761 174.900 -0.136 0.000 0.977 388 G CA 0.303 45.005 45.100 -0.665 0.000 0.641 388 G HN 0.287 nan 8.290 nan 0.000 0.533 389 F N 1.086 120.756 119.950 -0.466 0.000 2.379 389 F HA 0.550 5.078 4.527 0.002 0.000 0.332 389 F C 0.933 176.649 175.800 -0.139 0.000 1.096 389 F CA -1.487 56.267 58.000 -0.409 0.000 1.105 389 F CB 1.037 39.416 39.000 -1.035 0.000 1.189 389 F HN 0.125 nan 8.300 nan 0.000 0.515 390 E N 1.913 122.161 120.200 0.080 0.000 2.366 390 E HA 0.013 4.365 4.350 0.002 0.000 0.266 390 E C -0.340 176.395 176.600 0.225 0.000 1.015 390 E CA -0.504 55.974 56.400 0.130 0.000 0.906 390 E CB 0.536 30.277 29.700 0.068 0.000 0.979 390 E HN 0.338 nan 8.360 nan 0.000 0.443 391 K N 3.280 123.768 120.400 0.146 0.000 2.524 391 K HA -0.077 4.245 4.320 0.002 0.000 0.279 391 K C -0.685 175.843 176.600 -0.121 0.000 0.993 391 K CA 0.680 56.981 56.287 0.023 0.000 1.030 391 K CB 0.509 32.979 32.500 -0.050 0.000 0.891 391 K HN 0.324 nan 8.250 nan 0.000 0.488 392 Q N 2.613 122.154 119.800 -0.432 0.000 2.416 392 Q HA 0.216 4.557 4.340 0.002 0.000 0.279 392 Q C -0.201 175.261 176.000 -0.896 0.000 1.101 392 Q CA -0.693 54.741 55.803 -0.615 0.000 0.830 392 Q CB 1.467 29.789 28.738 -0.692 0.000 1.402 392 Q HN 0.617 nan 8.270 nan 0.000 0.445 393 D N 0.318 120.350 120.400 -0.614 0.000 2.317 393 D HA -0.070 4.572 4.640 0.002 0.000 0.211 393 D C 1.507 177.591 176.300 -0.360 0.000 0.966 393 D CA 0.673 54.432 54.000 -0.402 0.000 0.876 393 D CB 0.194 40.892 40.800 -0.169 0.000 0.927 393 D HN 0.619 nan 8.370 nan 0.000 0.519 394 W N 0.796 122.001 121.300 -0.158 0.000 2.800 394 W HA 0.315 4.976 4.660 0.002 0.000 0.249 394 W C 0.635 177.039 176.519 -0.192 0.000 1.294 394 W CA 0.433 57.685 57.345 -0.154 0.000 1.402 394 W CB -0.091 29.285 29.460 -0.139 0.000 1.126 394 W HN -0.043 nan 8.180 nan 0.000 0.652 395 G N 0.414 108.971 108.800 -0.406 0.000 2.534 395 G HA2 0.232 4.193 3.960 0.002 0.000 0.142 395 G HA3 0.232 4.193 3.960 0.002 0.000 0.142 395 G C -2.085 172.249 174.900 -0.944 0.000 1.178 395 G CA -0.942 43.929 45.100 -0.382 0.000 1.037 395 G HN 0.098 nan 8.290 nan 0.000 0.474 396 Y N -0.534 119.736 120.300 -0.050 0.000 2.512 396 Y HA 0.732 5.283 4.550 0.002 0.000 0.348 396 Y C -0.762 175.162 175.900 0.041 0.000 0.990 396 Y CA -0.869 57.179 58.100 -0.087 0.000 1.033 396 Y CB 1.904 40.377 38.460 0.022 0.000 1.259 396 Y HN 0.535 nan 8.280 nan 0.000 0.461 397 Y N 0.636 121.105 120.300 0.281 0.000 2.352 397 Y HA 0.570 5.121 4.550 0.002 0.000 0.326 397 Y C 0.577 176.589 175.900 0.187 0.000 1.166 397 Y CA -0.701 57.526 58.100 0.211 0.000 1.182 397 Y CB 1.761 40.245 38.460 0.038 0.000 1.216 397 Y HN 0.592 nan 8.280 nan 0.000 0.474 398 T N 0.232 114.991 114.554 0.340 0.000 2.906 398 T HA 0.587 4.938 4.350 0.002 0.000 0.295 398 T C -1.031 173.797 174.700 0.213 0.000 1.075 398 T CA -1.275 60.982 62.100 0.262 0.000 1.005 398 T CB 2.014 71.028 68.868 0.243 0.000 1.136 398 T HN 0.698 nan 8.240 nan 0.000 0.498 399 R N 0.894 121.480 120.500 0.143 0.000 2.387 399 R HA 0.628 4.969 4.340 0.002 0.000 0.314 399 R C 0.510 176.902 176.300 0.154 0.000 0.958 399 R CA -0.523 55.618 56.100 0.068 0.000 0.846 399 R CB 0.865 31.163 30.300 -0.004 0.000 1.147 399 R HN 0.975 nan 8.270 nan 0.000 0.447 400 G N 2.019 110.918 108.800 0.166 0.000 2.621 400 G HA2 0.072 4.033 3.960 0.002 0.000 0.271 400 G HA3 0.072 4.033 3.960 0.002 0.000 0.271 400 G C 0.024 174.996 174.900 0.118 0.000 1.236 400 G CA -0.563 44.682 45.100 0.243 0.000 0.958 400 G HN 0.706 nan 8.290 nan 0.000 0.512 401 K N -0.894 119.575 120.400 0.116 0.000 2.365 401 K HA -0.012 4.309 4.320 0.002 0.000 0.199 401 K C 1.095 177.726 176.600 0.052 0.000 1.045 401 K CA 0.651 56.985 56.287 0.079 0.000 0.962 401 K CB 0.044 32.590 32.500 0.077 0.000 0.759 401 K HN 0.429 nan 8.250 nan 0.000 0.469 402 N N 0.950 119.676 118.700 0.043 0.000 2.376 402 N HA 0.007 4.749 4.740 0.002 0.000 0.249 402 N C -1.150 174.354 175.510 -0.009 0.000 1.140 402 N CA -0.075 52.986 53.050 0.018 0.000 0.870 402 N CB 0.817 39.313 38.487 0.017 0.000 1.124 402 N HN 0.002 nan 8.380 nan 0.000 0.505 403 D N -0.098 120.295 120.400 -0.013 0.000 3.090 403 D HA -0.157 4.484 4.640 0.002 0.000 0.215 403 D C -0.664 175.571 176.300 -0.108 0.000 1.140 403 D CA 1.013 54.988 54.000 -0.041 0.000 0.937 403 D CB -1.298 39.489 40.800 -0.021 0.000 1.108 403 D HN 0.430 nan 8.370 nan 0.000 0.420 404 E N -0.222 119.882 120.200 -0.159 0.000 2.414 404 E HA 0.302 4.653 4.350 0.002 0.000 0.263 404 E C 0.117 176.449 176.600 -0.447 0.000 1.000 404 E CA 0.061 56.249 56.400 -0.353 0.000 0.914 404 E CB 0.850 30.224 29.700 -0.542 0.000 0.948 404 E HN 0.011 nan 8.360 nan 0.000 0.444 405 V N 4.533 124.170 119.914 -0.462 0.000 2.334 405 V HA 0.210 4.331 4.120 0.002 0.000 0.281 405 V C -0.977 174.909 176.094 -0.347 0.000 1.016 405 V CA -0.736 61.328 62.300 -0.393 0.000 0.832 405 V CB -0.053 31.486 31.823 -0.473 0.000 0.999 405 V HN 0.552 nan 8.190 nan 0.000 0.439 406 Y N 4.589 124.893 120.300 0.007 0.000 2.308 406 Y HA 0.608 5.159 4.550 0.002 0.000 0.329 406 Y C 0.463 176.412 175.900 0.082 0.000 1.111 406 Y CA -0.739 57.381 58.100 0.034 0.000 1.179 406 Y CB 1.317 39.806 38.460 0.047 0.000 1.201 406 Y HN 0.493 nan 8.280 nan 0.000 0.483 407 M N 3.916 123.606 119.600 0.149 0.000 2.149 407 M HA 0.465 4.946 4.480 0.002 0.000 0.342 407 M C -1.255 175.053 176.300 0.014 0.000 1.068 407 M CA -0.760 54.554 55.300 0.023 0.000 0.991 407 M CB 1.149 33.510 32.600 -0.399 0.000 1.596 407 M HN 0.253 nan 8.290 nan 0.000 0.439 408 V N 4.374 124.402 119.914 0.190 0.000 2.328 408 V HA 0.336 4.457 4.120 0.002 0.000 0.278 408 V C -0.089 176.083 176.094 0.129 0.000 1.021 408 V CA -0.830 61.537 62.300 0.112 0.000 0.838 408 V CB 1.166 33.206 31.823 0.362 0.000 0.999 408 V HN 0.614 nan 8.190 nan 0.000 0.447 409 V N 5.761 125.458 119.914 -0.362 0.000 2.348 409 V HA 0.351 4.472 4.120 0.002 0.000 0.270 409 V C 0.282 176.122 176.094 -0.424 0.000 1.037 409 V CA 0.204 62.282 62.300 -0.371 0.000 0.872 409 V CB 0.802 32.010 31.823 -1.025 0.000 1.002 409 V HN 0.814 nan 8.190 nan 0.000 0.464 410 F N 1.756 121.666 119.950 -0.067 0.000 2.653 410 F HA 0.308 4.836 4.527 0.002 0.000 0.288 410 F C 1.085 176.868 175.800 -0.030 0.000 1.121 410 F CA 0.025 58.000 58.000 -0.041 0.000 1.384 410 F CB 0.627 39.614 39.000 -0.021 0.000 1.115 410 F HN 0.435 nan 8.300 nan 0.000 0.599 411 N N 1.252 120.037 118.700 0.141 0.000 2.531 411 N HA 0.138 4.879 4.740 0.002 0.000 0.268 411 N C -1.023 174.521 175.510 0.057 0.000 1.023 411 N CA -0.285 52.811 53.050 0.076 0.000 0.896 411 N CB 1.521 40.040 38.487 0.053 0.000 1.233 411 N HN 0.033 nan 8.380 nan 0.000 0.512 412 Q N 3.299 123.094 119.800 -0.008 0.000 2.323 412 Q HA 0.256 4.597 4.340 0.002 0.000 0.257 412 Q C -2.271 173.639 176.000 -0.150 0.000 1.022 412 Q CA -1.126 54.654 55.803 -0.039 0.000 0.919 412 Q CB 0.647 29.360 28.738 -0.042 0.000 1.220 412 Q HN 0.330 nan 8.270 nan 0.000 0.427 413 P HA -0.002 nan 4.420 nan 0.000 0.276 413 P C -0.476 176.772 177.300 -0.085 0.000 1.235 413 P CA -0.038 63.041 63.100 -0.035 0.000 0.772 413 P CB 0.620 32.362 31.700 0.069 0.000 0.871 414 Y N 1.256 121.587 120.300 0.051 0.000 2.256 414 Y HA -0.241 4.310 4.550 0.002 0.000 0.288 414 Y C 2.841 178.762 175.900 0.034 0.000 1.155 414 Y CA 2.120 60.242 58.100 0.038 0.000 1.203 414 Y CB -1.054 37.425 38.460 0.032 0.000 0.980 414 Y HN 0.426 nan 8.280 nan 0.000 0.530 415 S N -0.047 115.758 115.700 0.174 0.000 2.440 415 S HA -0.274 4.197 4.470 0.002 0.000 0.240 415 S C 0.949 175.595 174.600 0.077 0.000 1.014 415 S CA 1.342 59.609 58.200 0.112 0.000 0.980 415 S CB -0.457 62.801 63.200 0.097 0.000 0.775 415 S HN 0.641 nan 8.310 nan 0.000 0.499 416 E N -0.817 119.418 120.200 0.058 0.000 3.413 416 E HA -0.181 4.170 4.350 0.002 0.000 0.300 416 E C -0.299 176.311 176.600 0.016 0.000 0.891 416 E CA 0.637 57.053 56.400 0.027 0.000 1.050 416 E CB -1.365 28.352 29.700 0.028 0.000 1.534 416 E HN 0.662 nan 8.360 nan 0.000 0.436 417 R N 0.249 120.765 120.500 0.027 0.000 2.532 417 R HA 0.546 4.887 4.340 0.002 0.000 0.297 417 R C -0.712 175.596 176.300 0.015 0.000 0.984 417 R CA -0.636 55.477 56.100 0.022 0.000 0.884 417 R CB 1.406 31.735 30.300 0.049 0.000 1.182 417 R HN -0.073 nan 8.270 nan 0.000 0.442 418 L N 4.693 125.873 121.223 -0.071 0.000 2.262 418 L HA 0.461 4.802 4.340 0.002 0.000 0.288 418 L C 0.004 176.889 176.870 0.025 0.000 1.035 418 L CA -0.505 54.200 54.840 -0.225 0.000 0.820 418 L CB 1.002 42.637 42.059 -0.707 0.000 1.204 418 L HN 0.454 nan 8.230 nan 0.000 0.424 419 I N 3.928 124.698 120.570 0.332 0.000 2.556 419 I HA 0.128 4.299 4.170 0.002 0.000 0.284 419 I C -0.220 176.228 176.117 0.552 0.000 1.114 419 I CA -0.160 61.365 61.300 0.375 0.000 1.418 419 I CB 1.118 39.305 38.000 0.311 0.000 1.394 419 I HN 0.256 nan 8.210 nan 0.000 0.552 420 V N 5.991 126.177 119.914 0.453 0.000 2.409 420 V HA 0.372 4.493 4.120 0.002 0.000 0.290 420 V C 0.346 176.705 176.094 0.442 0.000 1.017 420 V CA -0.763 61.879 62.300 0.570 0.000 0.841 420 V CB 1.303 33.445 31.823 0.532 0.000 1.003 420 V HN 0.803 nan 8.190 nan 0.000 0.426 421 K N 1.856 122.468 120.400 0.352 0.000 2.263 421 K HA 0.702 5.023 4.320 0.002 0.000 0.272 421 K C 0.265 176.840 176.600 -0.043 0.000 1.033 421 K CA -0.302 56.078 56.287 0.155 0.000 0.884 421 K CB 0.996 33.553 32.500 0.094 0.000 1.107 421 K HN 0.860 nan 8.250 nan 0.000 0.460 422 T N 1.026 115.515 114.554 -0.108 0.000 2.913 422 T HA 0.598 4.949 4.350 0.002 0.000 0.287 422 T C -2.228 172.197 174.700 -0.458 0.000 1.008 422 T CA -1.825 59.966 62.100 -0.514 0.000 1.067 422 T CB 0.930 69.670 68.868 -0.213 0.000 0.996 422 T HN 0.401 nan 8.240 nan 0.000 0.513 423 P HA 0.283 nan 4.420 nan 0.000 0.269 423 P C 0.028 177.213 177.300 -0.191 0.000 1.217 423 P CA -0.265 62.636 63.100 -0.331 0.000 0.783 423 P CB -0.084 31.426 31.700 -0.316 0.000 0.898 424 K N 0.845 121.177 120.400 -0.114 0.000 2.524 424 K HA 0.350 4.672 4.320 0.002 0.000 0.279 424 K C 1.376 177.942 176.600 -0.056 0.000 0.993 424 K CA 0.333 56.580 56.287 -0.067 0.000 1.030 424 K CB -1.554 30.920 32.500 -0.044 0.000 0.891 424 K HN 0.989 nan 8.250 nan 0.000 0.488 425 G N 0.281 109.061 108.800 -0.033 0.000 2.179 425 G HA2 -0.164 3.797 3.960 0.002 0.000 0.260 425 G HA3 -0.164 3.797 3.960 0.002 0.000 0.260 425 G C 0.126 175.020 174.900 -0.009 0.000 0.977 425 G CA 0.257 45.348 45.100 -0.015 0.000 0.641 425 G HN 0.792 nan 8.290 nan 0.000 0.533 426 I N 2.121 122.674 120.570 -0.028 0.000 2.377 426 I HA 0.527 4.698 4.170 0.002 0.000 0.293 426 I C 0.736 176.882 176.117 0.048 0.000 0.987 426 I CA -0.075 61.218 61.300 -0.011 0.000 1.185 426 I CB 1.103 39.056 38.000 -0.078 0.000 1.341 426 I HN 0.287 nan 8.210 nan 0.000 0.455 427 T N 2.704 117.295 114.554 0.062 0.000 2.885 427 T HA 0.661 5.012 4.350 0.002 0.000 0.285 427 T C -0.331 174.330 174.700 -0.065 0.000 1.019 427 T CA -0.721 61.429 62.100 0.085 0.000 1.010 427 T CB 2.069 71.005 68.868 0.113 0.000 1.022 427 T HN 0.178 nan 8.240 nan 0.000 0.466 428 V N 2.888 122.577 119.914 -0.375 0.000 2.408 428 V HA 0.268 4.389 4.120 0.002 0.000 0.267 428 V C 1.028 176.963 176.094 -0.266 0.000 1.047 428 V CA -0.088 61.947 62.300 -0.443 0.000 0.937 428 V CB 0.605 31.917 31.823 -0.853 0.000 0.999 428 V HN 1.091 nan 8.190 nan 0.000 0.472 429 E N 3.178 123.297 120.200 -0.134 0.000 2.431 429 E HA 0.220 4.571 4.350 0.002 0.000 0.200 429 E C 0.489 177.056 176.600 -0.056 0.000 0.995 429 E CA 0.166 56.526 56.400 -0.067 0.000 0.915 429 E CB 0.711 30.390 29.700 -0.035 0.000 0.930 429 E HN 0.648 nan 8.360 nan 0.000 0.496 430 K N -0.718 119.638 120.400 -0.074 0.000 2.625 430 K HA 0.603 4.924 4.320 0.002 0.000 0.284 430 K C -2.113 174.446 176.600 -0.068 0.000 0.984 430 K CA -0.588 55.666 56.287 -0.056 0.000 0.865 430 K CB 1.844 34.321 32.500 -0.040 0.000 1.468 430 K HN -0.037 nan 8.250 nan 0.000 0.407 431 A N 1.308 124.097 122.820 -0.052 0.000 2.422 431 A HA 0.757 5.078 4.320 0.002 0.000 0.302 431 A C -1.431 176.134 177.584 -0.031 0.000 1.041 431 A CA -0.563 51.444 52.037 -0.050 0.000 0.708 431 A CB 2.037 21.005 19.000 -0.053 0.000 1.257 431 A HN 0.493 nan 8.150 nan 0.000 0.414 432 T N 2.010 116.552 114.554 -0.021 0.000 2.971 432 T HA 0.415 4.766 4.350 0.002 0.000 0.304 432 T C -0.894 173.818 174.700 0.020 0.000 1.038 432 T CA -0.415 61.683 62.100 -0.004 0.000 1.007 432 T CB 1.246 70.112 68.868 -0.003 0.000 1.055 432 T HN 0.668 nan 8.240 nan 0.000 0.451 433 L N 4.321 125.555 121.223 0.017 0.000 2.433 433 L HA 0.251 4.592 4.340 0.002 0.000 0.275 433 L C 1.257 178.158 176.870 0.053 0.000 1.128 433 L CA -0.133 54.731 54.840 0.041 0.000 0.875 433 L CB 0.089 42.149 42.059 0.001 0.000 1.171 433 L HN 0.715 nan 8.230 nan 0.000 0.463 434 L N 4.036 125.318 121.223 0.098 0.000 2.013 434 L HA -0.219 4.122 4.340 0.002 0.000 0.212 434 L C 2.340 179.224 176.870 0.023 0.000 1.073 434 L CA 2.604 57.496 54.840 0.088 0.000 0.753 434 L CB -0.672 41.467 42.059 0.133 0.000 0.890 434 L HN 0.951 nan 8.230 nan 0.000 0.432 435 T N -4.589 109.972 114.554 0.011 0.000 2.746 435 T HA -0.174 4.177 4.350 0.002 0.000 0.267 435 T C 1.585 176.253 174.700 -0.054 0.000 1.039 435 T CA 1.860 63.918 62.100 -0.070 0.000 1.142 435 T CB -1.131 67.680 68.868 -0.096 0.000 0.866 435 T HN 0.568 nan 8.240 nan 0.000 0.444 436 T N -2.896 111.640 114.554 -0.031 0.000 2.990 436 T HA 0.520 4.871 4.350 0.002 0.000 0.250 436 T C 1.970 176.656 174.700 -0.023 0.000 1.041 436 T CA 0.608 62.688 62.100 -0.033 0.000 1.010 436 T CB -0.085 68.761 68.868 -0.036 0.000 1.003 436 T HN 0.927 nan 8.240 nan 0.000 0.499 437 G N 2.370 111.162 108.800 -0.013 0.000 2.184 437 G HA2 -0.313 3.649 3.960 0.002 0.000 0.264 437 G HA3 -0.313 3.649 3.960 0.002 0.000 0.264 437 G C -0.040 174.853 174.900 -0.012 0.000 0.975 437 G CA 0.363 45.458 45.100 -0.009 0.000 0.642 437 G HN 1.077 nan 8.290 nan 0.000 0.536 438 E N 0.998 121.188 120.200 -0.017 0.000 2.413 438 E HA 0.347 4.698 4.350 0.002 0.000 0.263 438 E C -0.303 176.287 176.600 -0.018 0.000 1.015 438 E CA -0.001 56.386 56.400 -0.020 0.000 0.916 438 E CB 0.570 30.253 29.700 -0.028 0.000 0.947 438 E HN 0.215 nan 8.360 nan 0.000 0.440 439 D N 2.751 123.140 120.400 -0.018 0.000 2.345 439 D HA 0.203 4.844 4.640 0.002 0.000 0.247 439 D C -0.656 175.633 176.300 -0.019 0.000 1.108 439 D CA -0.324 53.666 54.000 -0.016 0.000 0.894 439 D CB 0.652 41.444 40.800 -0.013 0.000 1.203 439 D HN 0.326 nan 8.370 nan 0.000 0.430 440 I N 2.708 123.267 120.570 -0.019 0.000 2.465 440 I HA 0.167 4.339 4.170 0.002 0.000 0.291 440 I C 0.201 176.310 176.117 -0.014 0.000 1.014 440 I CA -0.639 60.649 61.300 -0.021 0.000 1.093 440 I CB 1.604 39.588 38.000 -0.026 0.000 1.267 440 I HN 0.355 nan 8.210 nan 0.000 0.431 441 T N 5.463 120.012 114.554 -0.008 0.000 2.853 441 T HA 0.288 4.639 4.350 0.002 0.000 0.298 441 T C 0.191 174.901 174.700 0.016 0.000 0.978 441 T CA -0.119 61.984 62.100 0.006 0.000 1.152 441 T CB 0.693 69.566 68.868 0.009 0.000 0.914 441 T HN 0.269 nan 8.240 nan 0.000 0.539 442 V N 4.784 124.719 119.914 0.034 0.000 2.409 442 V HA 0.426 4.547 4.120 0.002 0.000 0.291 442 V C -0.096 176.073 176.094 0.124 0.000 1.020 442 V CA -0.733 61.611 62.300 0.072 0.000 0.848 442 V CB 1.794 33.640 31.823 0.038 0.000 0.990 442 V HN 0.676 nan 8.190 nan 0.000 0.430 443 V N 3.964 123.969 119.914 0.151 0.000 2.448 443 V HA 0.374 4.495 4.120 0.002 0.000 0.295 443 V C 0.157 176.341 176.094 0.150 0.000 1.025 443 V CA -0.738 61.639 62.300 0.128 0.000 0.859 443 V CB 1.836 33.701 31.823 0.070 0.000 0.988 443 V HN 0.934 nan 8.190 nan 0.000 0.431 444 E N 2.174 122.417 120.200 0.071 0.000 2.344 444 E HA 0.158 4.509 4.350 0.002 0.000 0.270 444 E C 0.761 177.285 176.600 -0.127 0.000 1.021 444 E CA 0.437 56.728 56.400 -0.182 0.000 0.887 444 E CB 1.079 30.670 29.700 -0.182 0.000 0.997 444 E HN 0.924 nan 8.360 nan 0.000 0.429 445 T N 0.017 114.474 114.554 -0.161 0.000 3.026 445 T HA 0.120 4.471 4.350 0.002 0.000 0.245 445 T C 0.868 175.516 174.700 -0.087 0.000 1.004 445 T CA 0.100 62.154 62.100 -0.076 0.000 1.069 445 T CB 0.720 69.572 68.868 -0.027 0.000 1.005 445 T HN 0.380 nan 8.240 nan 0.000 0.472 446 T N 0.270 114.744 114.554 -0.133 0.000 2.645 446 T HA 0.537 4.888 4.350 0.002 0.000 0.300 446 T C -1.711 172.892 174.700 -0.163 0.000 1.210 446 T CA -0.856 61.177 62.100 -0.112 0.000 1.034 446 T CB 1.653 70.481 68.868 -0.065 0.000 1.537 446 T HN 0.172 nan 8.240 nan 0.000 0.492 447 R N 1.783 122.216 120.500 -0.112 0.000 2.480 447 R HA 0.213 4.555 4.340 0.002 0.000 0.303 447 R C 0.566 176.799 176.300 -0.112 0.000 0.985 447 R CA 1.549 57.586 56.100 -0.106 0.000 1.051 447 R CB -1.674 28.590 30.300 -0.061 0.000 0.935 447 R HN 0.832 nan 8.270 nan 0.000 0.410 448 N N 1.361 119.980 118.700 -0.134 0.000 2.829 448 N HA -0.230 4.511 4.740 0.002 0.000 0.250 448 N C -1.119 174.365 175.510 -0.043 0.000 1.090 448 N CA 1.190 54.203 53.050 -0.062 0.000 0.781 448 N CB -0.635 37.825 38.487 -0.044 0.000 1.124 448 N HN 0.725 nan 8.380 nan 0.000 0.559 449 E N -0.179 119.900 120.200 -0.200 0.000 2.290 449 E HA 0.404 4.755 4.350 0.002 0.000 0.274 449 E C -1.499 174.954 176.600 -0.245 0.000 0.889 449 E CA -0.555 55.802 56.400 -0.072 0.000 0.760 449 E CB 1.303 30.981 29.700 -0.037 0.000 1.206 449 E HN 0.134 nan 8.360 nan 0.000 0.419 450 Y N 1.182 121.535 120.300 0.088 0.000 2.499 450 Y HA 0.392 4.943 4.550 0.002 0.000 0.347 450 Y C 0.075 176.026 175.900 0.085 0.000 0.987 450 Y CA -1.199 56.949 58.100 0.079 0.000 1.044 450 Y CB 1.668 40.179 38.460 0.085 0.000 1.245 450 Y HN 0.352 nan 8.280 nan 0.000 0.461 451 N N 1.402 120.222 118.700 0.201 0.000 2.426 451 N HA 0.346 5.087 4.740 0.002 0.000 0.257 451 N C -1.299 174.279 175.510 0.114 0.000 1.002 451 N CA -0.271 52.860 53.050 0.134 0.000 0.942 451 N CB 1.716 40.254 38.487 0.086 0.000 1.112 451 N HN 0.302 nan 8.380 nan 0.000 0.499 452 V N 2.029 121.979 119.914 0.059 0.000 2.370 452 V HA 0.233 4.354 4.120 0.002 0.000 0.279 452 V C 0.556 176.625 176.094 -0.041 0.000 1.029 452 V CA -0.610 61.686 62.300 -0.006 0.000 0.870 452 V CB 1.217 32.998 31.823 -0.070 0.000 0.984 452 V HN 0.576 nan 8.190 nan 0.000 0.451 453 S N 3.513 119.200 115.700 -0.021 0.000 2.573 453 S HA 0.255 4.726 4.470 0.002 0.000 0.277 453 S C 0.251 174.827 174.600 -0.041 0.000 1.346 453 S CA -0.505 57.681 58.200 -0.023 0.000 1.034 453 S CB 1.272 64.464 63.200 -0.013 0.000 0.879 453 S HN 0.816 nan 8.310 nan 0.000 0.528 454 V N 1.189 121.083 119.914 -0.033 0.000 2.963 454 V HA 0.364 4.485 4.120 0.002 0.000 0.306 454 V C -2.289 173.762 176.094 -0.072 0.000 1.077 454 V CA -1.892 60.391 62.300 -0.028 0.000 1.124 454 V CB -0.704 31.107 31.823 -0.019 0.000 0.987 454 V HN 0.609 nan 8.190 nan 0.000 0.487 455 P HA 0.120 nan 4.420 nan 0.000 0.270 455 P C 0.564 177.791 177.300 -0.121 0.000 1.223 455 P CA -0.291 62.719 63.100 -0.150 0.000 0.785 455 P CB 0.542 32.094 31.700 -0.248 0.000 0.923 456 K N 1.657 122.005 120.400 -0.087 0.000 2.103 456 K HA -0.138 4.183 4.320 0.002 0.000 0.207 456 K C 0.174 176.730 176.600 -0.073 0.000 1.048 456 K CA 1.413 57.661 56.287 -0.065 0.000 0.930 456 K CB -0.008 32.464 32.500 -0.048 0.000 0.716 456 K HN 0.345 nan 8.250 nan 0.000 0.444 457 K N 1.786 122.129 120.400 -0.096 0.000 2.206 457 K HA 0.115 4.436 4.320 0.002 0.000 0.264 457 K C -0.755 175.756 176.600 -0.149 0.000 0.967 457 K CA -0.847 55.382 56.287 -0.096 0.000 0.844 457 K CB 1.277 33.729 32.500 -0.080 0.000 1.099 457 K HN 0.051 nan 8.250 nan 0.000 0.441 458 N N 3.567 122.192 118.700 -0.126 0.000 2.411 458 N HA -0.005 4.736 4.740 0.002 0.000 0.265 458 N C -1.797 173.612 175.510 -0.168 0.000 1.266 458 N CA -1.074 51.880 53.050 -0.159 0.000 0.889 458 N CB 0.913 39.350 38.487 -0.084 0.000 1.069 458 N HN 0.321 nan 8.380 nan 0.000 0.476 459 P HA 0.105 nan 4.420 nan 0.000 0.226 459 P C 0.502 177.785 177.300 -0.028 0.000 1.153 459 P CA 0.753 63.748 63.100 -0.175 0.000 0.777 459 P CB 0.087 31.608 31.700 -0.298 0.000 0.794 460 G N 0.009 108.804 108.800 -0.009 0.000 2.155 460 G HA2 -0.245 3.716 3.960 0.002 0.000 0.257 460 G HA3 -0.245 3.716 3.960 0.002 0.000 0.257 460 G C -0.111 174.839 174.900 0.083 0.000 0.983 460 G CA 0.501 45.623 45.100 0.036 0.000 0.676 460 G HN 0.568 nan 8.290 nan 0.000 0.528 461 E N -1.712 118.563 120.200 0.125 0.000 2.409 461 E HA 0.543 4.894 4.350 0.002 0.000 0.280 461 E C -3.343 173.336 176.600 0.132 0.000 1.079 461 E CA -2.277 54.214 56.400 0.152 0.000 0.840 461 E CB 0.695 30.540 29.700 0.242 0.000 1.309 461 E HN 0.022 nan 8.360 nan 0.000 0.447 462 P HA 0.070 nan 4.420 nan 0.000 0.264 462 P C -1.358 175.766 177.300 -0.293 0.000 1.193 462 P CA 0.485 63.371 63.100 -0.358 0.000 0.763 462 P CB -0.203 30.936 31.700 -0.934 0.000 0.810 463 Y N 0.342 120.341 120.300 -0.502 0.000 2.669 463 Y HA 0.809 5.360 4.550 0.002 0.000 0.335 463 Y C -1.433 174.182 175.900 -0.474 0.000 1.116 463 Y CA -1.586 56.102 58.100 -0.686 0.000 1.081 463 Y CB 0.824 39.133 38.460 -0.253 0.000 1.297 463 Y HN 0.045 nan 8.280 nan 0.000 0.484 464 V N 2.853 122.694 119.914 -0.122 0.000 2.531 464 V HA 0.437 4.558 4.120 0.002 0.000 0.301 464 V C -0.576 175.598 176.094 0.134 0.000 1.034 464 V CA -0.792 61.493 62.300 -0.025 0.000 0.865 464 V CB 1.593 33.435 31.823 0.032 0.000 0.995 464 V HN 0.687 nan 8.190 nan 0.000 0.424 465 I N 4.059 124.668 120.570 0.065 0.000 2.378 465 I HA 0.434 4.605 4.170 0.002 0.000 0.291 465 I C -0.026 176.129 176.117 0.064 0.000 0.992 465 I CA -0.367 60.967 61.300 0.058 0.000 1.154 465 I CB 1.779 39.767 38.000 -0.020 0.000 1.315 465 I HN 0.654 nan 8.210 nan 0.000 0.448 466 Q N 7.037 126.877 119.800 0.067 0.000 2.256 466 Q HA 0.548 4.889 4.340 0.002 0.000 0.254 466 Q C -1.572 174.371 176.000 -0.094 0.000 0.916 466 Q CA -0.622 55.174 55.803 -0.012 0.000 0.932 466 Q CB 1.366 30.122 28.738 0.030 0.000 1.207 466 Q HN 0.601 nan 8.270 nan 0.000 0.426 467 L N 3.682 124.806 121.223 -0.166 0.000 2.317 467 L HA 0.506 4.847 4.340 0.002 0.000 0.281 467 L C -0.151 176.622 176.870 -0.161 0.000 1.024 467 L CA -0.741 54.013 54.840 -0.143 0.000 0.810 467 L CB 1.488 43.471 42.059 -0.127 0.000 1.240 467 L HN 0.543 nan 8.230 nan 0.000 0.427 468 K N 3.423 123.754 120.400 -0.116 0.000 2.248 468 K HA 0.528 4.849 4.320 0.002 0.000 0.281 468 K C -0.776 175.773 176.600 -0.084 0.000 1.054 468 K CA -0.505 55.724 56.287 -0.097 0.000 0.903 468 K CB 1.306 33.764 32.500 -0.069 0.000 1.077 468 K HN 0.510 nan 8.250 nan 0.000 0.474 469 V N 1.680 121.555 119.914 -0.066 0.000 2.919 469 V HA 0.737 4.858 4.120 0.002 0.000 0.316 469 V C -0.794 175.294 176.094 -0.009 0.000 1.077 469 V CA -1.052 61.232 62.300 -0.026 0.000 0.977 469 V CB 1.650 33.493 31.823 0.034 0.000 1.039 469 V HN 0.986 nan 8.190 nan 0.000 0.441 470 R N 2.323 122.827 120.500 0.007 0.000 2.740 470 R HA 0.881 5.223 4.340 0.002 0.000 0.273 470 R C -1.195 175.118 176.300 0.022 0.000 0.998 470 R CA -0.327 55.781 56.100 0.012 0.000 0.900 470 R CB 2.176 32.480 30.300 0.006 0.000 1.223 470 R HN 1.288 nan 8.270 nan 0.000 0.466 471 A N 1.881 124.712 122.820 0.018 0.000 2.317 471 A HA 0.739 5.060 4.320 0.002 0.000 0.327 471 A C -0.236 177.356 177.584 0.014 0.000 1.178 471 A CA -0.374 51.672 52.037 0.016 0.000 0.817 471 A CB 1.325 20.333 19.000 0.014 0.000 1.189 471 A HN 0.976 nan 8.150 nan 0.000 0.489 472 A N 0.000 122.828 122.820 0.013 0.000 2.254 472 A HA 0.000 4.321 4.320 0.002 0.000 0.244 472 A CA 0.000 52.044 52.037 0.012 0.000 0.836 472 A CB 0.000 19.008 19.000 0.013 0.000 0.831 472 A HN 0.000 nan 8.150 nan 0.000 0.486