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 2wvu_1_C DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.602 176.600 0.003 0.000 1.382 35 E CA 0.000 56.404 56.400 0.007 0.000 0.976 35 E CB 0.000 29.706 29.700 0.009 0.000 0.812 36 I N 3.668 124.240 120.570 0.004 0.000 2.741 36 I HA 0.084 4.256 4.170 0.003 0.000 0.288 36 I C -1.636 174.478 176.117 -0.007 0.000 1.192 36 I CA -1.108 60.193 61.300 0.002 0.000 1.426 36 I CB -0.222 37.782 38.000 0.008 0.000 1.367 36 I HN 0.429 nan 8.210 nan 0.000 0.563 37 P HA 0.377 nan 4.420 nan 0.000 0.275 37 P C -0.915 176.360 177.300 -0.041 0.000 1.228 37 P CA -0.133 62.949 63.100 -0.029 0.000 0.786 37 P CB 1.210 32.891 31.700 -0.031 0.000 0.927 38 L N 1.874 123.057 121.223 -0.068 0.000 2.545 38 L HA 0.297 4.639 4.340 0.003 0.000 0.258 38 L C 0.879 177.635 176.870 -0.191 0.000 0.942 38 L CA -0.705 54.075 54.840 -0.099 0.000 0.855 38 L CB 2.183 44.214 42.059 -0.047 0.000 1.374 38 L HN 0.098 nan 8.230 nan 0.000 0.411 39 K N 0.571 120.735 120.400 -0.394 0.000 2.284 39 K HA 0.147 4.469 4.320 0.003 0.000 0.198 39 K C 0.318 176.583 176.600 -0.559 0.000 1.048 39 K CA 1.079 56.985 56.287 -0.636 0.000 0.987 39 K CB 0.202 31.992 32.500 -1.184 0.000 0.800 39 K HN 0.422 nan 8.250 nan 0.000 0.486 40 Y N -0.841 119.467 120.300 0.013 0.000 2.660 40 Y HA 0.422 4.974 4.550 0.004 0.000 0.254 40 Y C 1.031 176.911 175.900 -0.034 0.000 1.176 40 Y CA -1.015 57.084 58.100 -0.002 0.000 1.195 40 Y CB -0.003 38.476 38.460 0.033 0.000 1.190 40 Y HN -0.083 nan 8.280 nan 0.000 0.535 41 G N 0.584 109.407 108.800 0.038 0.000 2.504 41 G HA2 0.491 4.453 3.960 0.003 0.000 0.257 41 G HA3 0.491 4.453 3.960 0.003 0.000 0.257 41 G C -0.032 174.851 174.900 -0.028 0.000 1.451 41 G CA -0.288 44.814 45.100 0.003 0.000 1.059 41 G HN 0.346 nan 8.290 nan 0.000 0.550 42 A N -1.374 121.420 122.820 -0.043 0.000 2.483 42 A HA 0.450 4.772 4.320 0.003 0.000 0.238 42 A C 1.460 179.014 177.584 -0.050 0.000 1.070 42 A CA 0.940 52.938 52.037 -0.064 0.000 0.770 42 A CB 0.104 19.067 19.000 -0.062 0.000 1.008 42 A HN 1.014 nan 8.150 nan 0.000 0.497 43 T N 0.196 114.714 114.554 -0.060 0.000 3.082 43 T HA 0.060 4.412 4.350 0.003 0.000 0.235 43 T C 0.700 175.380 174.700 -0.033 0.000 0.991 43 T CA 0.408 62.480 62.100 -0.047 0.000 1.220 43 T CB -0.839 67.994 68.868 -0.058 0.000 0.909 43 T HN 0.804 nan 8.240 nan 0.000 0.424 44 N N 1.940 120.620 118.700 -0.033 0.000 2.444 44 N HA 0.247 4.989 4.740 0.003 0.000 0.255 44 N C 0.443 175.957 175.510 0.007 0.000 1.255 44 N CA -0.426 52.618 53.050 -0.010 0.000 0.933 44 N CB 0.796 39.281 38.487 -0.003 0.000 1.143 44 N HN 0.416 nan 8.380 nan 0.000 0.453 45 E N -0.785 119.430 120.200 0.025 0.000 2.075 45 E HA 0.152 4.504 4.350 0.003 0.000 0.190 45 E C 0.789 177.432 176.600 0.070 0.000 0.969 45 E CA 0.714 57.138 56.400 0.041 0.000 0.815 45 E CB 0.082 29.805 29.700 0.038 0.000 0.776 45 E HN 0.716 nan 8.360 nan 0.000 0.457 46 G N 0.231 109.080 108.800 0.081 0.000 3.214 46 G HA2 0.329 4.291 3.960 0.003 0.000 0.188 46 G HA3 0.329 4.291 3.960 0.003 0.000 0.188 46 G C -1.063 173.913 174.900 0.127 0.000 1.126 46 G CA -0.770 44.403 45.100 0.122 0.000 0.796 46 G HN -0.143 nan 8.290 nan 0.000 0.631 47 K N 1.120 121.607 120.400 0.146 0.000 2.368 47 K HA 0.231 4.553 4.320 0.003 0.000 0.282 47 K C 0.209 176.865 176.600 0.093 0.000 1.035 47 K CA 0.037 56.407 56.287 0.140 0.000 0.973 47 K CB 0.915 33.508 32.500 0.156 0.000 0.957 47 K HN 0.223 nan 8.250 nan 0.000 0.474 48 R N 2.078 122.621 120.500 0.072 0.000 2.570 48 R HA -0.061 4.281 4.340 0.003 0.000 0.277 48 R C 0.632 176.964 176.300 0.054 0.000 1.039 48 R CA 0.359 56.486 56.100 0.046 0.000 1.065 48 R CB 0.461 30.772 30.300 0.019 0.000 0.964 48 R HN 0.510 nan 8.270 nan 0.000 0.428 49 Q N 1.676 121.504 119.800 0.047 0.000 2.139 49 Q HA 0.024 4.366 4.340 0.003 0.000 0.219 49 Q C -0.519 175.504 176.000 0.039 0.000 0.805 49 Q CA 0.071 55.903 55.803 0.049 0.000 1.024 49 Q CB 0.576 29.345 28.738 0.053 0.000 1.163 49 Q HN 0.719 nan 8.270 nan 0.000 0.485 50 D N 0.108 120.525 120.400 0.030 0.000 2.378 50 D HA 0.010 4.652 4.640 0.003 0.000 0.238 50 D C -1.829 174.488 176.300 0.028 0.000 1.180 50 D CA -1.287 52.727 54.000 0.023 0.000 0.895 50 D CB 1.351 42.159 40.800 0.014 0.000 1.192 50 D HN -0.185 nan 8.370 nan 0.000 0.438 51 P HA -0.161 nan 4.420 nan 0.000 0.216 51 P C 1.302 178.620 177.300 0.031 0.000 1.150 51 P CA 2.183 65.300 63.100 0.027 0.000 0.843 51 P CB -0.009 31.703 31.700 0.021 0.000 0.787 52 A N -1.233 121.603 122.820 0.026 0.000 1.898 52 A HA -0.185 4.137 4.320 0.003 0.000 0.216 52 A C 2.232 179.849 177.584 0.055 0.000 1.181 52 A CA 1.954 54.010 52.037 0.032 0.000 0.620 52 A CB -1.362 17.648 19.000 0.017 0.000 0.819 52 A HN 0.109 nan 8.150 nan 0.000 0.442 53 M N -0.251 119.373 119.600 0.040 0.000 2.175 53 M HA -0.123 4.359 4.480 0.003 0.000 0.264 53 M C 2.116 178.479 176.300 0.104 0.000 1.063 53 M CA 1.594 56.923 55.300 0.049 0.000 1.119 53 M CB -0.474 32.132 32.600 0.009 0.000 1.377 53 M HN 0.515 nan 8.290 nan 0.000 0.415 54 Q N -0.627 119.220 119.800 0.077 0.000 2.084 54 Q HA -0.246 4.096 4.340 0.003 0.000 0.202 54 Q C 2.062 178.106 176.000 0.073 0.000 0.978 54 Q CA 1.634 57.484 55.803 0.077 0.000 0.844 54 Q CB -0.265 28.508 28.738 0.058 0.000 0.898 54 Q HN 0.320 nan 8.270 nan 0.000 0.426 55 K N 0.896 121.333 120.400 0.062 0.000 2.057 55 K HA -0.158 4.164 4.320 0.003 0.000 0.206 55 K C 1.595 178.207 176.600 0.021 0.000 1.050 55 K CA 1.179 57.487 56.287 0.035 0.000 0.935 55 K CB -0.580 31.936 32.500 0.026 0.000 0.715 55 K HN 0.182 nan 8.250 nan 0.000 0.439 56 F N 1.072 120.959 119.950 -0.105 0.000 2.126 56 F HA -0.208 4.321 4.527 0.004 0.000 0.299 56 F C 2.353 178.025 175.800 -0.214 0.000 1.096 56 F CA 1.934 59.814 58.000 -0.199 0.000 1.255 56 F CB -0.139 38.743 39.000 -0.196 0.000 0.997 56 F HN 0.028 nan 8.300 nan 0.000 0.479 57 R N 0.305 120.912 120.500 0.178 0.000 2.057 57 R HA -0.141 4.201 4.340 0.003 0.000 0.229 57 R C 1.873 178.173 176.300 -0.001 0.000 1.136 57 R CA 1.966 58.130 56.100 0.106 0.000 0.952 57 R CB -0.532 29.858 30.300 0.151 0.000 0.848 57 R HN 0.230 nan 8.270 nan 0.000 0.430 58 D N 0.558 120.973 120.400 0.024 0.000 2.218 58 D HA -0.126 4.516 4.640 0.003 0.000 0.204 58 D C 1.485 177.816 176.300 0.051 0.000 0.976 58 D CA 0.694 54.721 54.000 0.045 0.000 0.853 58 D CB -0.423 40.407 40.800 0.050 0.000 0.939 58 D HN 0.237 nan 8.370 nan 0.000 0.481 59 N N 0.893 119.579 118.700 -0.024 0.000 2.060 59 N HA -0.209 4.533 4.740 0.003 0.000 0.195 59 N C 1.185 176.787 175.510 0.153 0.000 1.028 59 N CA 1.090 54.151 53.050 0.018 0.000 0.861 59 N CB 0.027 38.427 38.487 -0.144 0.000 1.029 59 N HN 0.099 nan 8.380 nan 0.000 0.428 60 R N -1.501 119.028 120.500 0.048 0.000 1.732 60 R HA -0.235 4.107 4.340 0.003 0.000 0.091 60 R C 0.357 176.726 176.300 0.116 0.000 0.933 60 R CA 1.400 57.533 56.100 0.054 0.000 1.938 60 R CB -1.769 28.555 30.300 0.041 0.000 0.530 60 R HN 0.410 nan 8.270 nan 0.000 0.704 61 L N 0.918 122.240 121.223 0.165 0.000 2.313 61 L HA 0.718 5.060 4.340 0.003 0.000 0.283 61 L C 0.191 176.961 176.870 -0.166 0.000 1.013 61 L CA 0.353 55.212 54.840 0.033 0.000 0.816 61 L CB 1.795 43.880 42.059 0.042 0.000 1.236 61 L HN 0.364 nan 8.230 nan 0.000 0.419 62 G N 3.103 111.593 108.800 -0.518 0.000 2.605 62 G HA2 0.816 4.778 3.960 0.003 0.000 0.296 62 G HA3 0.816 4.778 3.960 0.003 0.000 0.296 62 G C -1.766 172.820 174.900 -0.522 0.000 1.304 62 G CA -0.355 44.048 45.100 -1.163 0.000 0.941 62 G HN 0.936 nan 8.290 nan 0.000 0.475 63 A N -0.089 122.458 122.820 -0.454 0.000 2.337 63 A HA 0.838 5.160 4.320 0.003 0.000 0.331 63 A C -1.530 176.036 177.584 -0.030 0.000 1.137 63 A CA -0.685 51.313 52.037 -0.064 0.000 0.807 63 A CB 1.243 20.227 19.000 -0.027 0.000 1.250 63 A HN 0.660 nan 8.150 nan 0.000 0.468 64 F N 1.483 121.538 119.950 0.174 0.000 2.495 64 F HA 0.570 5.099 4.527 0.003 0.000 0.327 64 F C -0.464 175.563 175.800 0.378 0.000 1.103 64 F CA -0.885 57.243 58.000 0.214 0.000 0.949 64 F CB 1.446 40.619 39.000 0.289 0.000 1.142 64 F HN 0.287 nan 8.300 nan 0.000 0.457 65 I N 4.658 125.664 120.570 0.726 0.000 2.362 65 I HA 0.187 4.359 4.170 0.003 0.000 0.289 65 I C -0.893 175.585 176.117 0.601 0.000 0.994 65 I CA -0.597 61.084 61.300 0.636 0.000 1.158 65 I CB 1.224 39.568 38.000 0.574 0.000 1.315 65 I HN 0.548 nan 8.210 nan 0.000 0.451 66 H N 5.727 125.094 119.070 0.495 0.000 2.638 66 H HA 0.333 4.891 4.556 0.003 0.000 0.303 66 H C -1.243 174.486 175.328 0.667 0.000 1.034 66 H CA -0.065 56.249 56.048 0.443 0.000 1.225 66 H CB 0.847 30.787 29.762 0.298 0.000 1.394 66 H HN 0.491 nan 8.280 nan 0.000 0.477 67 W N 3.544 125.103 121.300 0.432 0.000 3.042 67 W HA 0.585 5.246 4.660 0.002 0.000 0.337 67 W C -0.594 175.973 176.519 0.080 0.000 1.086 67 W CA -0.652 56.884 57.345 0.319 0.000 1.236 67 W CB 1.613 31.316 29.460 0.406 0.000 1.381 67 W HN 0.703 nan 8.180 nan 0.000 0.472 68 G N 2.684 111.185 108.800 -0.500 0.000 2.561 68 G HA2 0.218 4.180 3.960 0.003 0.000 0.310 68 G HA3 0.218 4.180 3.960 0.003 0.000 0.310 68 G C -0.216 174.145 174.900 -0.899 0.000 1.292 68 G CA -0.674 43.967 45.100 -0.767 0.000 0.811 68 G HN 0.412 nan 8.290 nan 0.000 0.482 69 L N 0.015 120.804 121.223 -0.724 0.000 2.191 69 L HA -0.068 4.274 4.340 0.003 0.000 0.212 69 L C 2.747 179.487 176.870 -0.217 0.000 1.103 69 L CA 1.573 56.084 54.840 -0.547 0.000 0.769 69 L CB -0.717 40.941 42.059 -0.667 0.000 0.908 69 L HN 0.702 nan 8.230 nan 0.000 0.438 70 Y N -0.614 119.877 120.300 0.318 0.000 2.298 70 Y HA -0.173 4.379 4.550 0.003 0.000 0.287 70 Y C 2.475 178.599 175.900 0.372 0.000 1.164 70 Y CA 0.586 58.980 58.100 0.490 0.000 1.229 70 Y CB -1.339 37.431 38.460 0.517 0.000 0.977 70 Y HN 0.061 nan 8.280 nan 0.000 0.538 71 A N 1.190 124.161 122.820 0.251 0.000 2.019 71 A HA -0.088 4.234 4.320 0.003 0.000 0.219 71 A C 2.201 179.918 177.584 0.221 0.000 1.164 71 A CA 1.673 53.935 52.037 0.376 0.000 0.644 71 A CB -1.038 18.190 19.000 0.380 0.000 0.805 71 A HN 0.607 nan 8.150 nan 0.000 0.449 72 I N 0.426 121.059 120.570 0.105 0.000 2.110 72 I HA -0.143 4.029 4.170 0.003 0.000 0.236 72 I C -0.136 176.034 176.117 0.087 0.000 1.068 72 I CA 1.448 62.764 61.300 0.026 0.000 1.333 72 I CB -1.239 36.721 38.000 -0.067 0.000 1.054 72 I HN 0.241 nan 8.210 nan 0.000 0.402 73 P HA -0.096 nan 4.420 nan 0.000 0.220 73 P C 1.021 178.478 177.300 0.261 0.000 1.148 73 P CA 1.632 64.857 63.100 0.208 0.000 0.803 73 P CB -0.176 31.753 31.700 0.383 0.000 0.782 74 G N -0.248 108.760 108.800 0.346 0.000 2.323 74 G HA2 -0.087 3.875 3.960 0.003 0.000 0.292 74 G HA3 -0.087 3.875 3.960 0.003 0.000 0.292 74 G C 0.887 175.809 174.900 0.038 0.000 1.040 74 G CA 0.486 45.803 45.100 0.362 0.000 0.942 74 G HN 0.691 nan 8.290 nan 0.000 0.506 75 G N -1.248 107.627 108.800 0.124 0.000 2.175 75 G HA2 -0.187 3.775 3.960 0.003 0.000 0.244 75 G HA3 -0.187 3.775 3.960 0.003 0.000 0.244 75 G C 0.078 175.106 174.900 0.214 0.000 0.982 75 G CA 1.121 46.191 45.100 -0.049 0.000 0.641 75 G HN 1.610 nan 8.290 nan 0.000 0.527 76 E N -0.087 120.277 120.200 0.273 0.000 2.191 76 E HA 0.439 4.791 4.350 0.003 0.000 0.263 76 E C -0.831 176.039 176.600 0.450 0.000 0.881 76 E CA -1.262 55.342 56.400 0.340 0.000 0.757 76 E CB 0.717 30.523 29.700 0.176 0.000 1.147 76 E HN 0.271 nan 8.360 nan 0.000 0.414 77 W N 6.700 128.230 121.300 0.384 0.000 2.329 77 W HA 0.261 4.925 4.660 0.006 0.000 0.312 77 W C -0.092 176.574 176.519 0.245 0.000 1.054 77 W CA -0.553 56.983 57.345 0.317 0.000 1.245 77 W CB 0.544 30.217 29.460 0.354 0.000 1.255 77 W HN 0.858 nan 8.180 nan 0.000 0.436 78 N N 4.307 122.753 118.700 -0.423 0.000 2.705 78 N HA -0.247 4.495 4.740 0.003 0.000 0.255 78 N C 0.847 176.321 175.510 -0.059 0.000 1.008 78 N CA 1.085 53.935 53.050 -0.333 0.000 0.742 78 N CB -0.959 37.298 38.487 -0.383 0.000 0.906 78 N HN 0.970 nan 8.380 nan 0.000 0.541 79 G N 0.011 108.798 108.800 -0.023 0.000 2.168 79 G HA2 -0.344 3.618 3.960 0.003 0.000 0.263 79 G HA3 -0.344 3.618 3.960 0.003 0.000 0.263 79 G C -0.060 174.865 174.900 0.041 0.000 0.977 79 G CA 0.903 46.011 45.100 0.013 0.000 0.659 79 G HN 0.607 nan 8.290 nan 0.000 0.533 80 K N 0.543 120.996 120.400 0.087 0.000 2.307 80 K HA 0.579 4.901 4.320 0.003 0.000 0.263 80 K C 0.020 176.625 176.600 0.008 0.000 0.973 80 K CA -0.720 55.568 56.287 0.001 0.000 0.846 80 K CB 1.563 34.033 32.500 -0.050 0.000 1.100 80 K HN -0.003 nan 8.250 nan 0.000 0.438 81 V N 5.532 125.427 119.914 -0.033 0.000 2.461 81 V HA 0.189 4.311 4.120 0.003 0.000 0.275 81 V C -0.661 175.418 176.094 -0.025 0.000 1.047 81 V CA -0.428 61.920 62.300 0.079 0.000 0.955 81 V CB 0.149 32.042 31.823 0.117 0.000 0.988 81 V HN 0.602 nan 8.190 nan 0.000 0.471 82 Y N 2.392 122.841 120.300 0.249 0.000 2.342 82 Y HA 0.491 5.044 4.550 0.004 0.000 0.334 82 Y C 1.418 177.461 175.900 0.238 0.000 1.067 82 Y CA -0.105 58.119 58.100 0.207 0.000 1.128 82 Y CB 1.706 40.332 38.460 0.277 0.000 1.200 82 Y HN 0.670 nan 8.280 nan 0.000 0.464 83 G N 1.880 110.775 108.800 0.158 0.000 2.511 83 G HA2 0.049 4.012 3.960 0.003 0.000 0.217 83 G HA3 0.049 4.012 3.960 0.003 0.000 0.217 83 G C 0.868 175.744 174.900 -0.040 0.000 1.133 83 G CA 0.386 45.507 45.100 0.034 0.000 0.792 83 G HN 0.879 nan 8.290 nan 0.000 0.539 84 G N -0.071 108.612 108.800 -0.194 0.000 2.684 84 G HA2 0.462 4.424 3.960 0.003 0.000 0.255 84 G HA3 0.462 4.424 3.960 0.003 0.000 0.255 84 G C 0.491 175.618 174.900 0.378 0.000 1.219 84 G CA 0.122 45.066 45.100 -0.261 0.000 0.901 84 G HN 0.616 nan 8.290 nan 0.000 0.548 85 A N -0.183 122.970 122.820 0.555 0.000 2.566 85 A HA 0.444 4.766 4.320 0.003 0.000 0.245 85 A C 1.832 179.851 177.584 0.725 0.000 1.056 85 A CA 0.781 53.166 52.037 0.579 0.000 0.757 85 A CB -0.027 19.318 19.000 0.574 0.000 0.979 85 A HN 1.757 nan 8.150 nan 0.000 0.508 86 A N 2.379 125.554 122.820 0.591 0.000 1.940 86 A HA -0.156 4.166 4.320 0.003 0.000 0.219 86 A C 1.907 179.704 177.584 0.355 0.000 1.176 86 A CA 1.752 54.105 52.037 0.527 0.000 0.631 86 A CB -0.359 18.923 19.000 0.471 0.000 0.814 86 A HN 0.974 nan 8.150 nan 0.000 0.446 87 E N -1.325 118.925 120.200 0.083 0.000 2.409 87 E HA -0.199 4.153 4.350 0.003 0.000 0.198 87 E C 0.837 177.334 176.600 -0.171 0.000 1.024 87 E CA 0.719 56.814 56.400 -0.509 0.000 0.861 87 E CB -0.450 28.497 29.700 -1.256 0.000 0.788 87 E HN 0.814 nan 8.360 nan 0.000 0.521 88 W N 0.664 121.922 121.300 -0.071 0.000 3.239 88 W HA 0.272 4.933 4.660 0.003 0.000 0.368 88 W C 1.536 177.555 176.519 -0.833 0.000 1.154 88 W CA -0.596 56.558 57.345 -0.318 0.000 1.860 88 W CB 0.061 29.230 29.460 -0.484 0.000 1.094 88 W HN 0.073 nan 8.180 nan 0.000 0.643 89 L N 1.629 122.731 121.223 -0.201 0.000 2.079 89 L HA -0.212 4.130 4.340 0.003 0.000 0.210 89 L C 2.522 179.062 176.870 -0.551 0.000 1.081 89 L CA 1.999 56.743 54.840 -0.159 0.000 0.752 89 L CB -0.663 41.586 42.059 0.316 0.000 0.896 89 L HN 0.011 nan 8.230 nan 0.000 0.433 90 K N -1.224 118.552 120.400 -1.040 0.000 2.089 90 K HA -0.257 4.065 4.320 0.003 0.000 0.210 90 K C 2.320 178.384 176.600 -0.894 0.000 1.048 90 K CA 1.895 57.454 56.287 -1.213 0.000 0.926 90 K CB -0.352 31.202 32.500 -1.577 0.000 0.714 90 K HN 0.461 nan 8.250 nan 0.000 0.448 91 S N -0.228 114.900 115.700 -0.953 0.000 2.345 91 S HA -0.124 4.348 4.470 0.003 0.000 0.220 91 S C 1.695 176.039 174.600 -0.427 0.000 1.031 91 S CA 1.296 59.033 58.200 -0.772 0.000 0.996 91 S CB -0.451 62.310 63.200 -0.732 0.000 0.882 91 S HN 0.564 nan 8.310 nan 0.000 0.445 92 W N 1.299 122.451 121.300 -0.246 0.000 2.342 92 W HA 0.015 4.676 4.660 0.003 0.000 0.297 92 W C 2.422 178.629 176.519 -0.519 0.000 1.213 92 W CA 0.303 57.453 57.345 -0.325 0.000 1.251 92 W CB -0.278 28.937 29.460 -0.408 0.000 1.136 92 W HN 0.368 nan 8.180 nan 0.000 0.526 93 A N 0.124 122.678 122.820 -0.444 0.000 2.345 93 A HA 0.124 4.446 4.320 0.003 0.000 0.225 93 A C 0.790 178.226 177.584 -0.248 0.000 1.243 93 A CA 0.023 51.844 52.037 -0.359 0.000 0.875 93 A CB -0.329 18.455 19.000 -0.360 0.000 0.929 93 A HN 0.099 nan 8.150 nan 0.000 0.502 94 K N -0.583 119.654 120.400 -0.272 0.000 3.156 94 K HA -0.133 4.189 4.320 0.003 0.000 0.266 94 K C -0.384 176.050 176.600 -0.277 0.000 0.966 94 K CA 0.703 56.844 56.287 -0.243 0.000 0.719 94 K CB -2.940 29.492 32.500 -0.113 0.000 1.333 94 K HN 0.308 nan 8.250 nan 0.000 0.468 95 V N 1.401 121.060 119.914 -0.426 0.000 2.432 95 V HA 0.160 4.282 4.120 0.003 0.000 0.271 95 V C -1.553 174.389 176.094 -0.253 0.000 1.046 95 V CA -1.543 60.520 62.300 -0.395 0.000 0.945 95 V CB 0.919 32.356 31.823 -0.643 0.000 0.992 95 V HN 0.131 nan 8.190 nan 0.000 0.471 96 P HA 0.136 nan 4.420 nan 0.000 0.269 96 P C 0.729 178.007 177.300 -0.037 0.000 1.215 96 P CA -0.012 63.037 63.100 -0.084 0.000 0.780 96 P CB 0.759 32.444 31.700 -0.026 0.000 0.898 97 A N 2.269 125.065 122.820 -0.041 0.000 1.917 97 A HA -0.247 4.075 4.320 0.003 0.000 0.219 97 A C 1.815 179.409 177.584 0.017 0.000 1.182 97 A CA 2.023 54.056 52.037 -0.008 0.000 0.633 97 A CB -1.323 17.654 19.000 -0.038 0.000 0.819 97 A HN 0.495 nan 8.150 nan 0.000 0.448 98 D N -0.796 119.621 120.400 0.028 0.000 2.123 98 D HA -0.131 4.511 4.640 0.003 0.000 0.196 98 D C 1.995 178.341 176.300 0.076 0.000 0.992 98 D CA 1.395 55.428 54.000 0.056 0.000 0.833 98 D CB -0.144 40.696 40.800 0.067 0.000 0.954 98 D HN 0.413 nan 8.370 nan 0.000 0.455 99 E N 0.110 120.368 120.200 0.095 0.000 2.051 99 E HA -0.099 4.253 4.350 0.003 0.000 0.189 99 E C 1.956 178.659 176.600 0.171 0.000 0.979 99 E CA 0.411 56.899 56.400 0.146 0.000 0.803 99 E CB -0.464 29.343 29.700 0.178 0.000 0.761 99 E HN 0.421 nan 8.360 nan 0.000 0.451 100 W N 1.213 122.481 121.300 -0.053 0.000 2.335 100 W HA -0.201 4.461 4.660 0.004 0.000 0.311 100 W C 1.628 178.124 176.519 -0.039 0.000 1.213 100 W CA 1.138 58.433 57.345 -0.084 0.000 1.274 100 W CB -0.338 29.018 29.460 -0.172 0.000 1.148 100 W HN 0.040 nan 8.180 nan 0.000 0.498 101 L N 0.916 122.148 121.223 0.015 0.000 2.362 101 L HA -0.153 4.189 4.340 0.003 0.000 0.219 101 L C 2.328 179.143 176.870 -0.092 0.000 1.134 101 L CA 0.934 55.710 54.840 -0.107 0.000 0.807 101 L CB -0.657 41.267 42.059 -0.226 0.000 0.927 101 L HN -0.134 nan 8.230 nan 0.000 0.447 102 K N 0.273 120.647 120.400 -0.043 0.000 2.360 102 K HA -0.108 4.215 4.320 0.003 0.000 0.201 102 K C 1.951 178.490 176.600 -0.102 0.000 1.046 102 K CA 0.799 57.069 56.287 -0.027 0.000 0.945 102 K CB -0.150 32.363 32.500 0.021 0.000 0.750 102 K HN 0.337 nan 8.250 nan 0.000 0.464 103 L N 0.545 121.635 121.223 -0.222 0.000 2.189 103 L HA -0.235 4.107 4.340 0.003 0.000 0.214 103 L C 2.339 179.052 176.870 -0.261 0.000 1.097 103 L CA 1.152 55.814 54.840 -0.297 0.000 0.764 103 L CB -0.476 41.255 42.059 -0.546 0.000 0.900 103 L HN 0.291 nan 8.230 nan 0.000 0.436 104 M N -0.530 118.901 119.600 -0.281 0.000 2.195 104 M HA -0.263 4.219 4.480 0.003 0.000 0.260 104 M C 1.481 177.750 176.300 -0.052 0.000 1.066 104 M CA 1.609 56.772 55.300 -0.228 0.000 1.089 104 M CB -0.467 32.064 32.600 -0.114 0.000 1.377 104 M HN 0.203 nan 8.290 nan 0.000 0.411 105 D N -0.153 120.223 120.400 -0.040 0.000 2.310 105 D HA -0.116 4.526 4.640 0.003 0.000 0.212 105 D C 1.522 177.819 176.300 -0.005 0.000 0.965 105 D CA 1.023 55.020 54.000 -0.005 0.000 0.879 105 D CB -0.126 40.669 40.800 -0.008 0.000 0.921 105 D HN 0.527 nan 8.370 nan 0.000 0.510 106 Q N -1.043 118.740 119.800 -0.029 0.000 2.282 106 Q HA 0.028 4.370 4.340 0.003 0.000 0.206 106 Q C 0.279 176.265 176.000 -0.024 0.000 0.878 106 Q CA -0.371 55.409 55.803 -0.039 0.000 0.944 106 Q CB 0.628 29.320 28.738 -0.077 0.000 1.100 106 Q HN 0.325 nan 8.270 nan 0.000 0.509 107 W N 2.234 123.412 121.300 -0.204 0.000 2.585 107 W HA 0.177 4.840 4.660 0.005 0.000 0.337 107 W C -0.604 175.842 176.519 -0.123 0.000 1.226 107 W CA 0.319 57.518 57.345 -0.244 0.000 1.463 107 W CB 0.164 29.419 29.460 -0.342 0.000 1.458 107 W HN 0.026 nan 8.180 nan 0.000 0.458 108 N N 7.312 125.739 118.700 -0.454 0.000 2.700 108 N HA 0.172 4.914 4.740 0.003 0.000 0.242 108 N C -2.813 172.454 175.510 -0.404 0.000 1.541 108 N CA -1.168 51.728 53.050 -0.257 0.000 0.764 108 N CB 0.889 39.352 38.487 -0.040 0.000 1.319 108 N HN 0.037 nan 8.380 nan 0.000 0.518 109 P HA 0.144 nan 4.420 nan 0.000 0.252 109 P C 0.605 177.725 177.300 -0.299 0.000 1.727 109 P CA -0.070 62.674 63.100 -0.594 0.000 1.134 109 P CB 0.544 31.837 31.700 -0.678 0.000 1.876 110 T N 1.716 116.225 114.554 -0.076 0.000 2.881 110 T HA -0.102 4.250 4.350 0.003 0.000 0.270 110 T C 1.355 176.117 174.700 0.104 0.000 1.068 110 T CA 1.344 63.501 62.100 0.093 0.000 1.131 110 T CB -0.048 68.848 68.868 0.047 0.000 0.871 110 T HN 0.386 nan 8.240 nan 0.000 0.479 111 K N 0.235 120.671 120.400 0.060 0.000 2.404 111 K HA 0.133 4.455 4.320 0.003 0.000 0.194 111 K C 0.411 177.082 176.600 0.118 0.000 1.023 111 K CA -0.319 56.012 56.287 0.074 0.000 1.094 111 K CB 0.001 32.527 32.500 0.044 0.000 0.841 111 K HN 0.322 nan 8.250 nan 0.000 0.523 112 F N 3.420 123.354 119.950 -0.027 0.000 2.608 112 F HA -0.040 4.489 4.527 0.003 0.000 0.380 112 F C -0.038 175.718 175.800 -0.073 0.000 1.083 112 F CA 0.137 58.079 58.000 -0.097 0.000 1.266 112 F CB 0.432 39.305 39.000 -0.212 0.000 1.076 112 F HN -0.056 nan 8.300 nan 0.000 0.574 113 D N 4.997 124.814 120.400 -0.972 0.000 2.365 113 D HA 0.301 4.943 4.640 0.003 0.000 0.235 113 D C 0.278 175.951 176.300 -1.045 0.000 1.368 113 D CA 0.047 53.582 54.000 -0.775 0.000 1.001 113 D CB 1.519 42.163 40.800 -0.261 0.000 1.364 113 D HN 0.660 nan 8.370 nan 0.000 0.577 114 A N 4.227 126.317 122.820 -1.216 0.000 1.933 114 A HA -0.157 4.165 4.320 0.003 0.000 0.218 114 A C 1.905 179.241 177.584 -0.413 0.000 1.175 114 A CA 1.226 52.743 52.037 -0.867 0.000 0.628 114 A CB -0.140 18.573 19.000 -0.479 0.000 0.814 114 A HN 0.573 nan 8.150 nan 0.000 0.444 115 K N -0.425 119.803 120.400 -0.287 0.000 2.063 115 K HA -0.186 4.136 4.320 0.003 0.000 0.208 115 K C 2.166 178.710 176.600 -0.094 0.000 1.048 115 K CA 1.751 57.944 56.287 -0.156 0.000 0.928 115 K CB -0.137 32.297 32.500 -0.111 0.000 0.713 115 K HN 0.471 nan 8.250 nan 0.000 0.442 116 K N -0.044 120.310 120.400 -0.078 0.000 2.057 116 K HA -0.157 4.165 4.320 0.003 0.000 0.206 116 K C 1.777 178.447 176.600 0.117 0.000 1.050 116 K CA 1.339 57.639 56.287 0.020 0.000 0.935 116 K CB -0.049 32.481 32.500 0.051 0.000 0.715 116 K HN 0.128 nan 8.250 nan 0.000 0.439 117 W N 0.557 121.750 121.300 -0.179 0.000 2.358 117 W HA -0.071 4.591 4.660 0.003 0.000 0.303 117 W C 2.334 178.798 176.519 -0.091 0.000 1.208 117 W CA 1.279 58.561 57.345 -0.104 0.000 1.274 117 W CB -0.967 28.457 29.460 -0.061 0.000 1.138 117 W HN 0.201 nan 8.180 nan 0.000 0.515 118 A N -0.090 122.757 122.820 0.044 0.000 1.969 118 A HA -0.152 4.170 4.320 0.003 0.000 0.218 118 A C 2.076 179.710 177.584 0.084 0.000 1.169 118 A CA 1.411 53.493 52.037 0.075 0.000 0.635 118 A CB -0.460 18.489 19.000 -0.085 0.000 0.810 118 A HN 0.095 nan 8.150 nan 0.000 0.445 119 K N -0.844 119.565 120.400 0.015 0.000 2.103 119 K HA -0.053 4.269 4.320 0.003 0.000 0.204 119 K C 2.050 178.621 176.600 -0.047 0.000 1.052 119 K CA 1.265 57.545 56.287 -0.012 0.000 0.945 119 K CB -0.413 32.073 32.500 -0.024 0.000 0.722 119 K HN 0.670 nan 8.250 nan 0.000 0.443 120 M N 0.704 120.247 119.600 -0.095 0.000 2.080 120 M HA -0.203 4.279 4.480 0.003 0.000 0.260 120 M C 2.118 178.293 176.300 -0.207 0.000 1.068 120 M CA 1.933 57.104 55.300 -0.215 0.000 1.109 120 M CB -0.163 32.175 32.600 -0.437 0.000 1.342 120 M HN 0.105 nan 8.290 nan 0.000 0.405 121 A N 0.573 123.307 122.820 -0.142 0.000 1.902 121 A HA -0.236 4.086 4.320 0.003 0.000 0.217 121 A C 2.185 179.732 177.584 -0.062 0.000 1.181 121 A CA 2.124 54.090 52.037 -0.119 0.000 0.623 121 A CB -0.855 18.135 19.000 -0.016 0.000 0.818 121 A HN 0.660 nan 8.150 nan 0.000 0.443 122 K N -0.102 120.288 120.400 -0.016 0.000 2.026 122 K HA -0.198 4.124 4.320 0.003 0.000 0.208 122 K C 1.828 178.416 176.600 -0.020 0.000 1.048 122 K CA 1.775 58.055 56.287 -0.012 0.000 0.929 122 K CB -0.241 32.259 32.500 -0.000 0.000 0.713 122 K HN 0.603 nan 8.250 nan 0.000 0.439 123 E N 0.351 120.531 120.200 -0.034 0.000 2.153 123 E HA -0.191 4.161 4.350 0.003 0.000 0.194 123 E C 1.931 178.525 176.600 -0.010 0.000 0.988 123 E CA 1.240 57.623 56.400 -0.027 0.000 0.811 123 E CB -0.076 29.598 29.700 -0.044 0.000 0.746 123 E HN 0.400 nan 8.360 nan 0.000 0.466 124 M N -0.618 118.965 119.600 -0.028 0.000 2.394 124 M HA -0.026 4.456 4.480 0.003 0.000 0.264 124 M C 1.028 177.366 176.300 0.063 0.000 1.073 124 M CA 1.592 56.895 55.300 0.005 0.000 1.111 124 M CB 0.345 32.920 32.600 -0.043 0.000 1.401 124 M HN 0.222 nan 8.290 nan 0.000 0.448 125 G N 1.218 110.056 108.800 0.063 0.000 2.132 125 G HA2 -0.239 3.723 3.960 0.003 0.000 0.234 125 G HA3 -0.239 3.723 3.960 0.003 0.000 0.234 125 G C 0.162 175.157 174.900 0.159 0.000 0.989 125 G CA 0.446 45.635 45.100 0.148 0.000 0.676 125 G HN 0.695 nan 8.290 nan 0.000 0.522 126 T N -2.076 112.499 114.554 0.035 0.000 2.899 126 T HA 0.642 4.994 4.350 0.003 0.000 0.295 126 T C 1.030 175.709 174.700 -0.035 0.000 1.033 126 T CA 0.143 62.226 62.100 -0.028 0.000 1.084 126 T CB 1.796 70.567 68.868 -0.162 0.000 0.979 126 T HN 0.019 nan 8.240 nan 0.000 0.532 127 K N 0.976 121.370 120.400 -0.010 0.000 2.380 127 K HA 0.185 4.507 4.320 0.003 0.000 0.198 127 K C -0.323 176.310 176.600 0.056 0.000 1.070 127 K CA 0.146 56.441 56.287 0.013 0.000 1.040 127 K CB 0.318 32.847 32.500 0.050 0.000 0.903 127 K HN 0.913 nan 8.250 nan 0.000 0.549 128 Y N -3.230 116.905 120.300 -0.274 0.000 2.609 128 Y HA 0.614 5.166 4.550 0.004 0.000 0.336 128 Y C -0.988 174.627 175.900 -0.476 0.000 1.129 128 Y CA -1.518 56.330 58.100 -0.420 0.000 1.040 128 Y CB 1.216 39.294 38.460 -0.637 0.000 1.310 128 Y HN -0.344 nan 8.280 nan 0.000 0.460 129 V N 2.729 122.334 119.914 -0.516 0.000 2.531 129 V HA 0.397 4.519 4.120 0.003 0.000 0.301 129 V C -0.788 175.062 176.094 -0.407 0.000 1.034 129 V CA -1.228 60.723 62.300 -0.581 0.000 0.865 129 V CB 1.788 33.074 31.823 -0.895 0.000 0.995 129 V HN 0.728 nan 8.190 nan 0.000 0.424 130 K N 5.627 125.747 120.400 -0.468 0.000 2.227 130 K HA 0.695 5.017 4.320 0.003 0.000 0.280 130 K C -1.045 175.430 176.600 -0.208 0.000 1.041 130 K CA -0.301 55.705 56.287 -0.469 0.000 0.905 130 K CB 1.653 33.406 32.500 -1.246 0.000 1.068 130 K HN 0.515 nan 8.250 nan 0.000 0.470 131 I N 1.791 122.441 120.570 0.133 0.000 2.509 131 I HA 0.100 4.272 4.170 0.003 0.000 0.293 131 I C 0.427 176.745 176.117 0.335 0.000 1.020 131 I CA -1.027 60.456 61.300 0.305 0.000 1.088 131 I CB 2.112 40.319 38.000 0.344 0.000 1.267 131 I HN 0.590 nan 8.210 nan 0.000 0.430 132 T N 0.195 114.899 114.554 0.249 0.000 2.771 132 T HA 0.026 4.378 4.350 0.003 0.000 0.277 132 T C 1.280 176.092 174.700 0.187 0.000 0.919 132 T CA -0.190 61.971 62.100 0.101 0.000 1.163 132 T CB 0.153 68.914 68.868 -0.178 0.000 0.876 132 T HN 0.874 nan 8.240 nan 0.000 0.545 133 T N 0.218 114.898 114.554 0.210 0.000 2.904 133 T HA 0.042 4.394 4.350 0.003 0.000 0.267 133 T C 0.553 175.422 174.700 0.281 0.000 1.059 133 T CA 0.444 62.622 62.100 0.130 0.000 1.137 133 T CB -0.093 68.696 68.868 -0.130 0.000 0.879 133 T HN 0.721 nan 8.240 nan 0.000 0.467 134 K N 0.157 120.687 120.400 0.217 0.000 2.587 134 K HA 0.206 4.528 4.320 0.003 0.000 0.256 134 K C -1.325 175.337 176.600 0.102 0.000 0.974 134 K CA -0.758 55.576 56.287 0.079 0.000 0.855 134 K CB 1.375 33.842 32.500 -0.056 0.000 1.292 134 K HN 0.304 nan 8.250 nan 0.000 0.444 135 H N 1.962 121.033 119.070 0.002 0.000 2.748 135 H HA 0.239 4.797 4.556 0.004 0.000 0.288 135 H C 0.696 175.853 175.328 -0.285 0.000 1.539 135 H CA 0.019 56.013 56.048 -0.089 0.000 1.577 135 H CB 0.934 30.620 29.762 -0.125 0.000 1.721 135 H HN 0.715 nan 8.280 nan 0.000 0.869 136 H N 0.326 118.986 119.070 -0.684 0.000 2.387 136 H HA -0.142 4.416 4.556 0.004 0.000 0.299 136 H C 1.903 176.608 175.328 -1.040 0.000 1.099 136 H CA 1.538 56.814 56.048 -1.287 0.000 1.315 136 H CB -0.303 27.967 29.762 -2.486 0.000 1.380 136 H HN 0.676 nan 8.280 nan 0.000 0.513 137 E N 0.289 120.262 120.200 -0.379 0.000 2.267 137 E HA -0.108 4.244 4.350 0.003 0.000 0.197 137 E C 1.537 178.174 176.600 0.062 0.000 0.998 137 E CA 0.938 57.352 56.400 0.022 0.000 0.830 137 E CB -0.196 29.695 29.700 0.317 0.000 0.751 137 E HN 0.450 nan 8.360 nan 0.000 0.491 138 G N 0.848 109.648 108.800 0.000 0.000 2.176 138 G HA2 -0.342 3.620 3.960 0.003 0.000 0.253 138 G HA3 -0.342 3.620 3.960 0.003 0.000 0.253 138 G C -0.037 174.916 174.900 0.088 0.000 0.979 138 G CA 0.062 45.180 45.100 0.031 0.000 0.641 138 G HN 0.414 nan 8.290 nan 0.000 0.530 139 F N 2.731 122.656 119.950 -0.041 0.000 2.541 139 F HA 0.515 5.044 4.527 0.004 0.000 0.378 139 F C 0.849 176.532 175.800 -0.196 0.000 1.068 139 F CA -0.683 57.240 58.000 -0.129 0.000 1.199 139 F CB 0.281 39.150 39.000 -0.218 0.000 1.091 139 F HN 0.206 nan 8.300 nan 0.000 0.555 140 C N 8.022 126.744 119.300 -0.964 0.000 2.330 140 C HA 0.279 4.741 4.460 0.003 0.000 0.344 140 C C 1.645 175.994 174.990 -1.068 0.000 1.273 140 C CA -0.871 57.602 59.018 -0.909 0.000 1.879 140 C CB 0.481 27.460 27.740 -1.268 0.000 2.376 140 C HN 0.921 nan 8.230 nan 0.000 0.534 141 L N 1.615 122.554 121.223 -0.473 0.000 2.599 141 L HA 0.096 4.438 4.340 0.003 0.000 0.230 141 L C 0.407 177.252 176.870 -0.043 0.000 1.141 141 L CA 0.463 55.117 54.840 -0.309 0.000 0.877 141 L CB -0.322 41.695 42.059 -0.070 0.000 1.009 141 L HN 0.852 nan 8.230 nan 0.000 0.447 142 W N -0.519 120.644 121.300 -0.229 0.000 2.781 142 W HA 0.460 5.121 4.660 0.003 0.000 0.345 142 W C -2.570 173.902 176.519 -0.079 0.000 1.085 142 W CA -2.397 54.908 57.345 -0.067 0.000 1.198 142 W CB 0.495 30.011 29.460 0.093 0.000 1.423 142 W HN -0.316 nan 8.180 nan 0.000 0.532 143 P HA -0.001 nan 4.420 nan 0.000 0.230 143 P C 0.138 177.241 177.300 -0.329 0.000 1.791 143 P CA 0.265 63.219 63.100 -0.243 0.000 1.020 143 P CB 0.347 32.019 31.700 -0.045 0.000 1.977 144 S N 1.617 116.855 115.700 -0.769 0.000 2.552 144 S HA -0.003 4.469 4.470 0.003 0.000 0.289 144 S C 1.497 175.976 174.600 -0.201 0.000 1.304 144 S CA -0.129 57.813 58.200 -0.430 0.000 1.063 144 S CB 0.300 63.159 63.200 -0.567 0.000 0.848 144 S HN 0.233 nan 8.310 nan 0.000 0.499 145 K N 2.955 123.256 120.400 -0.166 0.000 2.283 145 K HA -0.072 4.250 4.320 0.003 0.000 0.202 145 K C 0.298 176.639 176.600 -0.432 0.000 1.048 145 K CA 1.305 57.363 56.287 -0.383 0.000 0.948 145 K CB -0.062 32.006 32.500 -0.720 0.000 0.742 145 K HN 0.781 nan 8.250 nan 0.000 0.458 146 Y N -0.854 119.463 120.300 0.028 0.000 2.485 146 Y HA 0.148 4.700 4.550 0.003 0.000 0.260 146 Y C 0.349 176.364 175.900 0.192 0.000 1.173 146 Y CA -0.054 58.117 58.100 0.119 0.000 1.252 146 Y CB 1.157 39.692 38.460 0.124 0.000 1.123 146 Y HN -0.192 nan 8.280 nan 0.000 0.524 147 T N -0.631 114.003 114.554 0.132 0.000 2.957 147 T HA 0.192 4.544 4.350 0.003 0.000 0.336 147 T C 0.328 174.938 174.700 -0.150 0.000 1.462 147 T CA -0.815 61.310 62.100 0.043 0.000 1.073 147 T CB 1.101 70.090 68.868 0.201 0.000 1.319 147 T HN 0.281 nan 8.240 nan 0.000 0.485 148 K N 1.729 121.935 120.400 -0.324 0.000 2.365 148 K HA 0.027 4.349 4.320 0.003 0.000 0.199 148 K C -0.222 176.172 176.600 -0.343 0.000 1.045 148 K CA 0.884 56.943 56.287 -0.379 0.000 0.962 148 K CB -0.225 32.001 32.500 -0.456 0.000 0.759 148 K HN 0.503 nan 8.250 nan 0.000 0.469 149 Y N 3.141 123.427 120.300 -0.023 0.000 2.623 149 Y HA 0.151 4.703 4.550 0.003 0.000 0.341 149 Y C 0.260 176.082 175.900 -0.130 0.000 1.292 149 Y CA -0.246 57.865 58.100 0.018 0.000 1.840 149 Y CB -0.475 38.032 38.460 0.079 0.000 1.865 149 Y HN 0.160 nan 8.280 nan 0.000 0.440 150 T N -4.156 110.339 114.554 -0.098 0.000 2.843 150 T HA 0.348 4.700 4.350 0.003 0.000 0.302 150 T C 0.866 175.385 174.700 -0.303 0.000 1.232 150 T CA -0.417 61.389 62.100 -0.490 0.000 1.009 150 T CB 0.907 69.493 68.868 -0.470 0.000 1.254 150 T HN 0.120 nan 8.240 nan 0.000 0.504 151 V N -0.028 119.580 119.914 -0.509 0.000 2.546 151 V HA -0.017 4.105 4.120 0.003 0.000 0.254 151 V C 2.954 179.059 176.094 0.018 0.000 1.076 151 V CA 2.042 64.258 62.300 -0.140 0.000 1.087 151 V CB -2.127 29.628 31.823 -0.113 0.000 0.674 151 V HN 1.102 nan 8.190 nan 0.000 0.470 152 A N 1.060 123.845 122.820 -0.059 0.000 1.948 152 A HA -0.197 4.125 4.320 0.003 0.000 0.220 152 A C 1.741 179.332 177.584 0.012 0.000 1.177 152 A CA 2.163 54.186 52.037 -0.023 0.000 0.636 152 A CB -0.760 18.199 19.000 -0.068 0.000 0.815 152 A HN 0.650 nan 8.150 nan 0.000 0.449 153 N N 0.592 119.302 118.700 0.017 0.000 2.558 153 N HA 0.113 4.855 4.740 0.003 0.000 0.281 153 N C -0.258 175.300 175.510 0.079 0.000 1.219 153 N CA 0.776 53.845 53.050 0.032 0.000 0.942 153 N CB 0.316 38.801 38.487 -0.002 0.000 1.241 153 N HN 0.673 nan 8.380 nan 0.000 0.511 154 T N -4.184 110.442 114.554 0.122 0.000 2.916 154 T HA 0.441 4.793 4.350 0.003 0.000 0.292 154 T C -2.101 172.696 174.700 0.162 0.000 1.064 154 T CA -1.816 60.386 62.100 0.170 0.000 1.011 154 T CB 2.571 71.635 68.868 0.327 0.000 1.152 154 T HN -0.311 nan 8.240 nan 0.000 0.510 155 P HA -0.119 nan 4.420 nan 0.000 0.217 155 P C 0.861 178.249 177.300 0.147 0.000 1.151 155 P CA 1.062 64.231 63.100 0.114 0.000 0.849 155 P CB -0.133 31.620 31.700 0.089 0.000 0.787 156 Y N 0.152 120.503 120.300 0.085 0.000 2.314 156 Y HA -0.170 4.382 4.550 0.003 0.000 0.293 156 Y C 1.628 177.579 175.900 0.084 0.000 1.129 156 Y CA 1.624 59.763 58.100 0.064 0.000 1.201 156 Y CB -0.160 38.318 38.460 0.029 0.000 0.999 156 Y HN -0.172 nan 8.280 nan 0.000 0.541 157 K N -1.452 119.061 120.400 0.188 0.000 3.443 157 K HA -0.292 4.030 4.320 0.003 0.000 0.323 157 K C 0.408 177.056 176.600 0.080 0.000 0.757 157 K CA 1.621 57.957 56.287 0.083 0.000 1.417 157 K CB -1.079 31.420 32.500 -0.003 0.000 1.338 157 K HN 0.212 nan 8.250 nan 0.000 0.459 158 R N 1.703 122.255 120.500 0.088 0.000 2.641 158 R HA 0.047 4.390 4.340 0.003 0.000 0.269 158 R C 0.075 176.469 176.300 0.157 0.000 1.074 158 R CA -0.244 55.911 56.100 0.091 0.000 1.133 158 R CB 0.322 30.642 30.300 0.035 0.000 1.029 158 R HN 0.068 nan 8.270 nan 0.000 0.488 159 D N 3.303 123.784 120.400 0.135 0.000 2.498 159 D HA -0.007 4.635 4.640 0.003 0.000 0.229 159 D C 1.298 177.687 176.300 0.149 0.000 1.188 159 D CA -0.109 53.982 54.000 0.153 0.000 1.028 159 D CB 0.231 41.151 40.800 0.200 0.000 1.087 159 D HN 0.346 nan 8.370 nan 0.000 0.510 160 I N 2.800 123.431 120.570 0.101 0.000 2.151 160 I HA -0.280 3.892 4.170 0.003 0.000 0.243 160 I C 2.149 178.304 176.117 0.064 0.000 1.080 160 I CA 0.733 62.040 61.300 0.011 0.000 1.339 160 I CB -0.809 37.144 38.000 -0.079 0.000 1.039 160 I HN 0.406 nan 8.210 nan 0.000 0.409 161 L N 1.406 122.654 121.223 0.041 0.000 2.046 161 L HA -0.080 4.262 4.340 0.003 0.000 0.208 161 L C 2.444 179.224 176.870 -0.149 0.000 1.077 161 L CA 2.262 57.063 54.840 -0.065 0.000 0.747 161 L CB -1.305 40.626 42.059 -0.213 0.000 0.896 161 L HN 0.226 nan 8.230 nan 0.000 0.432 162 G N -1.382 107.377 108.800 -0.068 0.000 2.422 162 G HA2 -0.243 3.720 3.960 0.003 0.000 0.218 162 G HA3 -0.243 3.720 3.960 0.003 0.000 0.218 162 G C 1.459 176.436 174.900 0.128 0.000 1.146 162 G CA 0.752 45.913 45.100 0.101 0.000 0.769 162 G HN 0.522 nan 8.290 nan 0.000 0.547 163 E N -0.063 120.221 120.200 0.140 0.000 2.077 163 E HA -0.037 4.316 4.350 0.003 0.000 0.193 163 E C 2.586 179.229 176.600 0.073 0.000 0.989 163 E CA 0.504 56.988 56.400 0.140 0.000 0.800 163 E CB -0.167 29.686 29.700 0.254 0.000 0.746 163 E HN 0.388 nan 8.360 nan 0.000 0.452 164 L N 0.458 121.739 121.223 0.097 0.000 2.056 164 L HA -0.175 4.167 4.340 0.003 0.000 0.207 164 L C 2.509 179.424 176.870 0.075 0.000 1.078 164 L CA 0.692 55.538 54.840 0.010 0.000 0.749 164 L CB -0.469 41.720 42.059 0.218 0.000 0.901 164 L HN 0.058 nan 8.230 nan 0.000 0.433 165 V N 0.434 120.436 119.914 0.147 0.000 2.255 165 V HA -0.367 3.755 4.120 0.003 0.000 0.247 165 V C 2.615 178.799 176.094 0.150 0.000 1.051 165 V CA 2.317 64.731 62.300 0.189 0.000 1.018 165 V CB -0.605 31.306 31.823 0.147 0.000 0.641 165 V HN 0.487 nan 8.190 nan 0.000 0.445 166 K N 0.333 120.800 120.400 0.111 0.000 2.009 166 K HA -0.216 4.106 4.320 0.003 0.000 0.210 166 K C 2.159 178.782 176.600 0.039 0.000 1.049 166 K CA 1.891 58.227 56.287 0.082 0.000 0.929 166 K CB -0.426 32.120 32.500 0.076 0.000 0.714 166 K HN 0.401 nan 8.250 nan 0.000 0.440 167 A N 0.218 123.018 122.820 -0.033 0.000 1.902 167 A HA -0.137 4.185 4.320 0.003 0.000 0.217 167 A C 1.962 179.509 177.584 -0.062 0.000 1.181 167 A CA 1.329 53.304 52.037 -0.103 0.000 0.623 167 A CB -0.849 18.012 19.000 -0.233 0.000 0.818 167 A HN 0.449 nan 8.150 nan 0.000 0.443 168 Y N 0.777 121.114 120.300 0.062 0.000 2.114 168 Y HA -0.191 4.361 4.550 0.003 0.000 0.284 168 Y C 2.465 178.383 175.900 0.031 0.000 1.143 168 Y CA 1.411 59.540 58.100 0.049 0.000 1.135 168 Y CB -0.803 37.694 38.460 0.063 0.000 0.980 168 Y HN 0.300 nan 8.280 nan 0.000 0.499 169 N N 0.292 119.108 118.700 0.193 0.000 2.094 169 N HA -0.174 4.568 4.740 0.003 0.000 0.191 169 N C 1.264 176.818 175.510 0.074 0.000 1.023 169 N CA 1.638 54.756 53.050 0.112 0.000 0.857 169 N CB -0.608 37.937 38.487 0.097 0.000 1.013 169 N HN 0.350 nan 8.380 nan 0.000 0.426 170 D N 0.843 121.280 120.400 0.061 0.000 2.265 170 D HA -0.102 4.540 4.640 0.003 0.000 0.208 170 D C 1.042 177.361 176.300 0.031 0.000 0.977 170 D CA 0.762 54.783 54.000 0.035 0.000 0.871 170 D CB -0.056 40.755 40.800 0.018 0.000 0.925 170 D HN 0.350 nan 8.370 nan 0.000 0.485 171 E N -0.353 119.876 120.200 0.049 0.000 2.465 171 E HA 0.158 4.510 4.350 0.003 0.000 0.191 171 E C 1.111 177.731 176.600 0.032 0.000 1.053 171 E CA 0.208 56.633 56.400 0.041 0.000 0.869 171 E CB 0.347 30.086 29.700 0.064 0.000 0.977 171 E HN 0.239 nan 8.360 nan 0.000 0.483 172 G N 2.075 110.897 108.800 0.036 0.000 2.221 172 G HA2 -0.282 3.680 3.960 0.003 0.000 0.265 172 G HA3 -0.282 3.680 3.960 0.003 0.000 0.265 172 G C 0.193 175.103 174.900 0.017 0.000 1.041 172 G CA 0.132 45.243 45.100 0.019 0.000 0.807 172 G HN 0.270 nan 8.290 nan 0.000 0.502 173 I N 0.840 121.440 120.570 0.049 0.000 2.339 173 I HA 0.249 4.421 4.170 0.003 0.000 0.290 173 I C -0.136 176.000 176.117 0.031 0.000 0.994 173 I CA -0.976 60.342 61.300 0.029 0.000 1.191 173 I CB 1.076 39.107 38.000 0.051 0.000 1.343 173 I HN -0.055 nan 8.210 nan 0.000 0.458 174 D N 5.336 125.738 120.400 0.004 0.000 2.382 174 D HA 0.237 4.880 4.640 0.003 0.000 0.240 174 D C -0.312 175.980 176.300 -0.014 0.000 1.146 174 D CA 0.148 54.157 54.000 0.015 0.000 0.897 174 D CB 1.702 42.515 40.800 0.022 0.000 1.197 174 D HN 0.034 nan 8.370 nan 0.000 0.432 175 V N 1.989 121.917 119.914 0.024 0.000 2.604 175 V HA 0.302 4.424 4.120 0.003 0.000 0.305 175 V C -0.265 175.859 176.094 0.051 0.000 1.043 175 V CA -0.672 61.628 62.300 -0.000 0.000 0.888 175 V CB 1.749 33.608 31.823 0.059 0.000 0.995 175 V HN 0.493 nan 8.190 nan 0.000 0.429 176 H N 3.676 122.666 119.070 -0.134 0.000 2.569 176 H HA 0.551 5.109 4.556 0.004 0.000 0.357 176 H C -1.477 173.849 175.328 -0.002 0.000 1.153 176 H CA -0.842 55.113 56.048 -0.156 0.000 1.193 176 H CB 2.226 31.988 29.762 0.000 0.000 1.602 176 H HN 0.423 nan 8.280 nan 0.000 0.523 177 F N 2.150 122.028 119.950 -0.120 0.000 2.388 177 F HA 0.105 4.634 4.527 0.003 0.000 0.358 177 F C -0.034 175.841 175.800 0.124 0.000 1.122 177 F CA -1.254 56.675 58.000 -0.118 0.000 1.056 177 F CB -0.000 38.708 39.000 -0.486 0.000 1.155 177 F HN 0.462 nan 8.300 nan 0.000 0.461 178 Y N 4.662 125.174 120.300 0.354 0.000 2.425 178 Y HA 0.377 4.929 4.550 0.004 0.000 0.331 178 Y C -1.339 174.774 175.900 0.355 0.000 1.157 178 Y CA -0.346 58.039 58.100 0.475 0.000 1.372 178 Y CB 0.603 39.400 38.460 0.561 0.000 1.253 178 Y HN 0.477 nan 8.280 nan 0.000 0.536 179 F N 5.834 125.670 119.950 -0.189 0.000 2.585 179 F HA 0.326 4.855 4.527 0.004 0.000 0.319 179 F C -1.060 174.557 175.800 -0.306 0.000 1.165 179 F CA -0.679 57.240 58.000 -0.135 0.000 0.949 179 F CB 1.415 40.292 39.000 -0.205 0.000 1.218 179 F HN 0.432 nan 8.300 nan 0.000 0.453 180 S N 4.799 120.244 115.700 -0.426 0.000 2.430 180 S HA 0.359 4.832 4.470 0.003 0.000 0.289 180 S C 0.704 175.134 174.600 -0.284 0.000 1.143 180 S CA -0.581 57.436 58.200 -0.306 0.000 1.067 180 S CB 1.080 64.142 63.200 -0.231 0.000 0.964 180 S HN 0.585 nan 8.310 nan 0.000 0.485 181 V N 6.360 126.298 119.914 0.041 0.000 2.270 181 V HA -0.072 4.050 4.120 0.003 0.000 0.245 181 V C 1.728 177.784 176.094 -0.063 0.000 1.043 181 V CA 1.469 63.882 62.300 0.189 0.000 1.014 181 V CB -0.577 31.382 31.823 0.226 0.000 0.645 181 V HN 0.923 nan 8.190 nan 0.000 0.447 182 M N 1.796 121.111 119.600 -0.475 0.000 2.260 182 M HA 0.028 4.510 4.480 0.003 0.000 0.348 182 M C -0.553 175.213 176.300 -0.890 0.000 1.342 182 M CA 0.813 55.437 55.300 -1.126 0.000 1.040 182 M CB 0.117 32.001 32.600 -1.194 0.000 1.810 182 M HN 0.252 nan 8.290 nan 0.000 0.453 183 D N 5.430 125.269 120.400 -0.935 0.000 2.476 183 D HA 0.148 4.790 4.640 0.003 0.000 0.251 183 D C -0.369 175.798 176.300 -0.223 0.000 1.291 183 D CA -0.327 53.450 54.000 -0.371 0.000 0.939 183 D CB 0.527 41.412 40.800 0.141 0.000 1.221 183 D HN 0.739 nan 8.370 nan 0.000 0.567 184 W N 2.255 123.406 121.300 -0.248 0.000 2.937 184 W HA 0.000 4.662 4.660 0.003 0.000 0.245 184 W C 1.865 178.303 176.519 -0.136 0.000 1.306 184 W CA 0.381 57.608 57.345 -0.196 0.000 1.470 184 W CB -0.896 28.415 29.460 -0.248 0.000 1.132 184 W HN 0.472 nan 8.180 nan 0.000 0.675 185 S N -0.887 114.861 115.700 0.081 0.000 2.524 185 S HA 0.062 4.534 4.470 0.003 0.000 0.215 185 S C 0.464 175.098 174.600 0.057 0.000 0.986 185 S CA -0.127 58.064 58.200 -0.015 0.000 0.911 185 S CB -0.158 62.969 63.200 -0.122 0.000 0.805 185 S HN 0.030 nan 8.310 nan 0.000 0.501 186 N N 2.713 121.460 118.700 0.078 0.000 2.444 186 N HA 0.369 5.111 4.740 0.003 0.000 0.262 186 N C -2.241 173.310 175.510 0.068 0.000 0.974 186 N CA -2.038 51.040 53.050 0.047 0.000 0.933 186 N CB 2.072 40.572 38.487 0.023 0.000 1.137 186 N HN 0.055 nan 8.380 nan 0.000 0.498 187 P HA 0.064 nan 4.420 nan 0.000 0.242 187 P C -0.107 177.219 177.300 0.044 0.000 1.197 187 P CA 0.470 63.601 63.100 0.052 0.000 0.765 187 P CB 0.641 32.369 31.700 0.046 0.000 0.936 188 D N -1.392 119.047 120.400 0.064 0.000 2.333 188 D HA -0.045 4.597 4.640 0.003 0.000 0.208 188 D C 0.604 176.898 176.300 -0.010 0.000 0.984 188 D CA 0.115 54.166 54.000 0.085 0.000 0.873 188 D CB -0.606 40.294 40.800 0.167 0.000 0.935 188 D HN 0.191 nan 8.370 nan 0.000 0.521 189 Y N 2.261 122.349 120.300 -0.355 0.000 2.712 189 Y HA 0.067 4.619 4.550 0.004 0.000 0.333 189 Y C 0.287 175.969 175.900 -0.363 0.000 1.225 189 Y CA 0.214 57.852 58.100 -0.770 0.000 1.499 189 Y CB 0.353 38.299 38.460 -0.856 0.000 1.288 189 Y HN -0.308 nan 8.280 nan 0.000 0.575 190 R N 5.138 124.905 120.500 -1.222 0.000 2.686 190 R HA 0.148 4.490 4.340 0.003 0.000 0.286 190 R C -0.358 175.124 176.300 -1.364 0.000 0.969 190 R CA -0.738 54.809 56.100 -0.921 0.000 0.898 190 R CB 0.965 30.888 30.300 -0.627 0.000 1.183 190 R HN 0.855 nan 8.270 nan 0.000 0.456 191 Y N -0.538 119.379 120.300 -0.637 0.000 2.475 191 Y HA 0.078 4.630 4.550 0.003 0.000 0.289 191 Y C 0.723 176.403 175.900 -0.366 0.000 1.121 191 Y CA 0.770 58.641 58.100 -0.383 0.000 1.257 191 Y CB 0.560 38.961 38.460 -0.099 0.000 1.026 191 Y HN 0.411 nan 8.280 nan 0.000 0.555 192 D N -1.640 118.601 120.400 -0.265 0.000 2.599 192 D HA 0.278 4.920 4.640 0.003 0.000 0.252 192 D C -1.613 174.508 176.300 -0.298 0.000 1.232 192 D CA -0.512 53.335 54.000 -0.254 0.000 0.819 192 D CB 1.815 42.549 40.800 -0.109 0.000 1.401 192 D HN -0.294 nan 8.370 nan 0.000 0.429 193 I N 2.983 123.406 120.570 -0.246 0.000 2.347 193 I HA 0.256 4.428 4.170 0.003 0.000 0.283 193 I C 1.145 177.202 176.117 -0.100 0.000 1.058 193 I CA -0.227 60.963 61.300 -0.184 0.000 1.202 193 I CB 1.012 38.915 38.000 -0.162 0.000 1.386 193 I HN 0.302 nan 8.210 nan 0.000 0.475 194 K N 2.666 123.017 120.400 -0.082 0.000 2.354 194 K HA 0.136 4.458 4.320 0.003 0.000 0.194 194 K C 0.630 177.209 176.600 -0.036 0.000 1.045 194 K CA 0.253 56.509 56.287 -0.052 0.000 1.026 194 K CB 0.705 33.176 32.500 -0.048 0.000 0.866 194 K HN 0.671 nan 8.250 nan 0.000 0.530 195 S N -0.715 114.964 115.700 -0.034 0.000 2.685 195 S HA 0.335 4.807 4.470 0.003 0.000 0.282 195 S C 0.345 174.937 174.600 -0.013 0.000 1.159 195 S CA -0.858 57.329 58.200 -0.021 0.000 0.833 195 S CB 2.074 65.262 63.200 -0.019 0.000 1.151 195 S HN -0.178 nan 8.310 nan 0.000 0.485 196 K N 0.821 121.218 120.400 -0.006 0.000 2.103 196 K HA -0.050 4.272 4.320 0.003 0.000 0.207 196 K C 1.945 178.548 176.600 0.006 0.000 1.048 196 K CA 1.787 58.075 56.287 0.002 0.000 0.930 196 K CB -0.372 32.130 32.500 0.002 0.000 0.716 196 K HN 0.676 nan 8.250 nan 0.000 0.444 197 E N 0.757 120.958 120.200 0.002 0.000 2.077 197 E HA -0.209 4.143 4.350 0.003 0.000 0.193 197 E C 1.133 177.737 176.600 0.007 0.000 0.989 197 E CA 1.474 57.877 56.400 0.005 0.000 0.800 197 E CB -0.111 29.589 29.700 0.000 0.000 0.746 197 E HN 0.305 nan 8.360 nan 0.000 0.452 198 D N -0.065 120.329 120.400 -0.009 0.000 2.117 198 D HA -0.126 4.516 4.640 0.003 0.000 0.197 198 D C 1.974 178.285 176.300 0.019 0.000 0.987 198 D CA 1.261 55.246 54.000 -0.025 0.000 0.829 198 D CB -0.438 40.318 40.800 -0.073 0.000 0.961 198 D HN 0.098 nan 8.370 nan 0.000 0.460 199 S N -0.474 115.244 115.700 0.029 0.000 2.383 199 S HA -0.106 4.366 4.470 0.003 0.000 0.227 199 S C 1.917 176.574 174.600 0.096 0.000 1.026 199 S CA 0.410 58.655 58.200 0.075 0.000 0.981 199 S CB -0.078 63.152 63.200 0.049 0.000 0.818 199 S HN 0.009 nan 8.310 nan 0.000 0.472 200 I N 2.102 122.709 120.570 0.062 0.000 2.202 200 I HA 0.016 4.188 4.170 0.003 0.000 0.242 200 I C 2.700 178.860 176.117 0.072 0.000 1.091 200 I CA 1.175 62.508 61.300 0.055 0.000 1.368 200 I CB -1.107 36.914 38.000 0.035 0.000 1.058 200 I HN 0.333 nan 8.210 nan 0.000 0.410 201 A N -0.242 122.623 122.820 0.075 0.000 1.883 201 A HA -0.276 4.046 4.320 0.003 0.000 0.217 201 A C 2.348 180.022 177.584 0.150 0.000 1.186 201 A CA 1.802 53.892 52.037 0.089 0.000 0.624 201 A CB -1.217 17.820 19.000 0.062 0.000 0.822 201 A HN 0.398 nan 8.150 nan 0.000 0.444 202 F N 0.636 120.573 119.950 -0.021 0.000 2.234 202 F HA -0.063 4.466 4.527 0.003 0.000 0.299 202 F C 2.731 178.566 175.800 0.059 0.000 1.087 202 F CA 1.286 59.275 58.000 -0.019 0.000 1.340 202 F CB -0.339 38.584 39.000 -0.129 0.000 1.031 202 F HN 0.251 nan 8.300 nan 0.000 0.500 203 S N 0.122 115.871 115.700 0.082 0.000 2.368 203 S HA -0.226 4.246 4.470 0.003 0.000 0.225 203 S C 2.442 177.026 174.600 -0.027 0.000 1.030 203 S CA 1.385 59.598 58.200 0.021 0.000 0.999 203 S CB -0.454 62.791 63.200 0.075 0.000 0.844 203 S HN 0.512 nan 8.310 nan 0.000 0.459 204 R N -0.808 119.703 120.500 0.020 0.000 2.090 204 R HA -0.059 4.283 4.340 0.003 0.000 0.228 204 R C 2.136 178.446 176.300 0.018 0.000 1.110 204 R CA 1.480 57.597 56.100 0.029 0.000 0.973 204 R CB -0.603 29.729 30.300 0.053 0.000 0.869 204 R HN 0.549 nan 8.270 nan 0.000 0.440 205 F N 1.447 121.312 119.950 -0.142 0.000 2.161 205 F HA -0.152 4.377 4.527 0.003 0.000 0.300 205 F C 1.750 177.418 175.800 -0.221 0.000 1.089 205 F CA 1.385 59.293 58.000 -0.152 0.000 1.282 205 F CB -0.065 38.807 39.000 -0.213 0.000 1.010 205 F HN -0.013 nan 8.300 nan 0.000 0.485 206 L N -0.219 120.726 121.223 -0.465 0.000 2.156 206 L HA -0.155 4.187 4.340 0.003 0.000 0.208 206 L C 2.435 179.155 176.870 -0.250 0.000 1.095 206 L CA 1.463 55.922 54.840 -0.636 0.000 0.770 206 L CB -0.724 40.856 42.059 -0.798 0.000 0.914 206 L HN 0.216 nan 8.230 nan 0.000 0.439 207 E N 0.296 120.421 120.200 -0.126 0.000 2.047 207 E HA -0.260 4.092 4.350 0.003 0.000 0.191 207 E C 2.115 178.647 176.600 -0.113 0.000 0.987 207 E CA 1.174 57.545 56.400 -0.048 0.000 0.799 207 E CB -0.091 29.605 29.700 -0.006 0.000 0.752 207 E HN 0.353 nan 8.360 nan 0.000 0.449 208 F N 1.505 121.288 119.950 -0.278 0.000 2.065 208 F HA -0.268 4.261 4.527 0.003 0.000 0.298 208 F C 2.237 177.833 175.800 -0.339 0.000 1.112 208 F CA 2.220 60.027 58.000 -0.321 0.000 1.212 208 F CB -0.796 38.014 39.000 -0.317 0.000 0.975 208 F HN -0.041 nan 8.300 nan 0.000 0.476 209 T N 0.324 114.559 114.554 -0.533 0.000 2.684 209 T HA -0.206 4.146 4.350 0.003 0.000 0.267 209 T C 1.459 176.017 174.700 -0.237 0.000 1.036 209 T CA 1.668 63.526 62.100 -0.404 0.000 1.148 209 T CB -0.522 68.150 68.868 -0.327 0.000 0.863 209 T HN 0.287 nan 8.240 nan 0.000 0.436 210 D N 1.172 121.512 120.400 -0.099 0.000 2.104 210 D HA -0.091 4.551 4.640 0.003 0.000 0.194 210 D C 2.200 178.357 176.300 -0.238 0.000 0.994 210 D CA 0.889 54.846 54.000 -0.071 0.000 0.830 210 D CB -0.526 40.321 40.800 0.078 0.000 0.959 210 D HN 0.222 nan 8.370 nan 0.000 0.452 211 N N 0.650 119.117 118.700 -0.388 0.000 2.104 211 N HA -0.143 4.599 4.740 0.003 0.000 0.190 211 N C 1.813 177.001 175.510 -0.536 0.000 1.024 211 N CA 0.798 53.460 53.050 -0.647 0.000 0.853 211 N CB -0.289 37.419 38.487 -1.298 0.000 1.008 211 N HN 0.410 nan 8.380 nan 0.000 0.424 212 Q N 0.093 119.617 119.800 -0.460 0.000 2.119 212 Q HA 0.040 4.382 4.340 0.003 0.000 0.201 212 Q C 2.149 178.109 176.000 -0.066 0.000 0.972 212 Q CA 0.660 56.444 55.803 -0.032 0.000 0.847 212 Q CB 0.002 28.809 28.738 0.116 0.000 0.903 212 Q HN 0.360 nan 8.270 nan 0.000 0.433 213 L N 0.376 121.432 121.223 -0.279 0.000 2.093 213 L HA -0.182 4.160 4.340 0.003 0.000 0.208 213 L C 2.236 178.964 176.870 -0.236 0.000 1.085 213 L CA 1.141 55.748 54.840 -0.389 0.000 0.755 213 L CB -0.246 41.492 42.059 -0.535 0.000 0.904 213 L HN 0.119 nan 8.230 nan 0.000 0.435 214 K N -0.156 120.135 120.400 -0.182 0.000 2.097 214 K HA -0.217 4.105 4.320 0.003 0.000 0.205 214 K C 1.998 178.587 176.600 -0.018 0.000 1.050 214 K CA 1.251 57.476 56.287 -0.104 0.000 0.938 214 K CB -0.083 32.366 32.500 -0.086 0.000 0.718 214 K HN 0.298 nan 8.250 nan 0.000 0.442 215 E N 1.302 121.523 120.200 0.036 0.000 2.051 215 E HA -0.183 4.169 4.350 0.003 0.000 0.192 215 E C 2.068 178.664 176.600 -0.006 0.000 0.991 215 E CA 0.861 57.327 56.400 0.111 0.000 0.799 215 E CB 0.021 29.928 29.700 0.345 0.000 0.748 215 E HN 0.200 nan 8.360 nan 0.000 0.449 216 L N 0.282 121.469 121.223 -0.059 0.000 2.012 216 L HA -0.208 4.134 4.340 0.003 0.000 0.210 216 L C 2.646 179.679 176.870 0.272 0.000 1.073 216 L CA 1.310 56.150 54.840 -0.001 0.000 0.748 216 L CB -0.439 41.646 42.059 0.043 0.000 0.891 216 L HN 0.227 nan 8.230 nan 0.000 0.431 217 A N -0.420 122.551 122.820 0.252 0.000 1.969 217 A HA -0.172 4.150 4.320 0.003 0.000 0.218 217 A C 2.373 180.015 177.584 0.097 0.000 1.169 217 A CA 1.995 54.179 52.037 0.246 0.000 0.635 217 A CB -0.714 18.361 19.000 0.125 0.000 0.810 217 A HN 0.540 nan 8.150 nan 0.000 0.445 218 T N -3.054 111.514 114.554 0.024 0.000 3.009 218 T HA 0.034 4.386 4.350 0.003 0.000 0.258 218 T C 1.927 176.572 174.700 -0.093 0.000 1.063 218 T CA 0.747 62.835 62.100 -0.019 0.000 1.139 218 T CB -0.237 68.622 68.868 -0.014 0.000 0.890 218 T HN 0.449 nan 8.240 nan 0.000 0.471 219 R N 0.102 120.470 120.500 -0.220 0.000 2.115 219 R HA 0.056 4.398 4.340 0.003 0.000 0.230 219 R C 0.011 175.931 176.300 -0.633 0.000 1.111 219 R CA 0.952 56.729 56.100 -0.539 0.000 0.976 219 R CB -0.109 29.598 30.300 -0.988 0.000 0.870 219 R HN 0.489 nan 8.270 nan 0.000 0.445 220 Y N -0.296 120.073 120.300 0.115 0.000 2.562 220 Y HA 0.288 4.840 4.550 0.004 0.000 0.363 220 Y C -1.899 174.036 175.900 0.059 0.000 0.991 220 Y CA -2.826 55.354 58.100 0.134 0.000 1.121 220 Y CB 0.931 39.574 38.460 0.305 0.000 1.159 220 Y HN -0.029 nan 8.280 nan 0.000 0.651 221 P HA -0.115 nan 4.420 nan 0.000 0.228 221 P C 1.350 178.669 177.300 0.032 0.000 1.151 221 P CA 1.346 64.481 63.100 0.059 0.000 0.770 221 P CB -0.001 31.721 31.700 0.036 0.000 0.786 222 T N -3.703 110.875 114.554 0.041 0.000 3.118 222 T HA 0.042 4.394 4.350 0.003 0.000 0.260 222 T C 0.870 175.523 174.700 -0.079 0.000 1.139 222 T CA -0.273 61.830 62.100 0.005 0.000 1.085 222 T CB -1.037 67.854 68.868 0.038 0.000 0.934 222 T HN -0.074 nan 8.240 nan 0.000 0.518 223 V N 2.246 122.041 119.914 -0.198 0.000 2.720 223 V HA 0.108 4.231 4.120 0.003 0.000 0.307 223 V C 0.818 176.740 176.094 -0.286 0.000 1.071 223 V CA 0.331 62.335 62.300 -0.492 0.000 1.199 223 V CB 0.510 31.710 31.823 -1.038 0.000 0.900 223 V HN 0.325 nan 8.190 nan 0.000 0.494 224 K N 3.716 123.964 120.400 -0.252 0.000 2.360 224 K HA 0.308 4.631 4.320 0.003 0.000 0.196 224 K C -0.144 176.317 176.600 -0.231 0.000 1.049 224 K CA 0.360 56.562 56.287 -0.141 0.000 1.049 224 K CB 0.282 32.778 32.500 -0.006 0.000 0.881 224 K HN 0.908 nan 8.250 nan 0.000 0.542 225 D N -0.978 119.207 120.400 -0.360 0.000 2.769 225 D HA 0.282 4.924 4.640 0.003 0.000 0.219 225 D C -1.697 174.481 176.300 -0.204 0.000 1.245 225 D CA -0.489 53.350 54.000 -0.267 0.000 0.801 225 D CB 0.908 41.267 40.800 -0.734 0.000 1.598 225 D HN -0.239 nan 8.370 nan 0.000 0.485 226 F N 2.656 122.630 119.950 0.041 0.000 2.467 226 F HA 0.500 5.029 4.527 0.004 0.000 0.336 226 F C -0.817 175.062 175.800 0.132 0.000 1.123 226 F CA -0.679 57.333 58.000 0.020 0.000 0.964 226 F CB 1.587 40.519 39.000 -0.114 0.000 1.136 226 F HN 0.359 nan 8.300 nan 0.000 0.447 227 W N 6.579 127.929 121.300 0.084 0.000 2.363 227 W HA 0.560 5.222 4.660 0.004 0.000 0.314 227 W C -1.545 174.945 176.519 -0.048 0.000 0.994 227 W CA -1.033 56.424 57.345 0.186 0.000 1.449 227 W CB 0.537 30.209 29.460 0.354 0.000 1.248 227 W HN 0.283 nan 8.180 nan 0.000 0.409 228 F N 4.257 124.130 119.950 -0.127 0.000 2.389 228 F HA 0.301 4.830 4.527 0.004 0.000 0.337 228 F C 0.745 176.268 175.800 -0.462 0.000 1.112 228 F CA 0.370 58.255 58.000 -0.193 0.000 1.192 228 F CB 0.922 39.841 39.000 -0.135 0.000 1.185 228 F HN 0.211 nan 8.300 nan 0.000 0.552 229 D N -0.753 119.518 120.400 -0.215 0.000 2.610 229 D HA 0.517 5.159 4.640 0.003 0.000 0.271 229 D C -0.070 176.093 176.300 -0.228 0.000 1.174 229 D CA 0.050 53.943 54.000 -0.179 0.000 0.949 229 D CB 1.813 42.521 40.800 -0.153 0.000 1.430 229 D HN 0.718 nan 8.370 nan 0.000 0.467 230 G N 0.176 108.663 108.800 -0.522 0.000 2.295 230 G HA2 -0.215 3.747 3.960 0.003 0.000 0.287 230 G HA3 -0.215 3.747 3.960 0.003 0.000 0.287 230 G C 0.499 174.822 174.900 -0.961 0.000 1.055 230 G CA 0.939 45.290 45.100 -1.248 0.000 0.922 230 G HN 0.696 nan 8.290 nan 0.000 0.503 231 T N -4.095 110.002 114.554 -0.762 0.000 3.145 231 T HA 0.295 4.647 4.350 0.003 0.000 0.281 231 T C 1.437 176.013 174.700 -0.206 0.000 1.003 231 T CA 0.671 62.570 62.100 -0.335 0.000 0.901 231 T CB -0.353 68.429 68.868 -0.143 0.000 1.112 231 T HN 0.919 nan 8.240 nan 0.000 0.535 232 W N 0.770 122.099 121.300 0.047 0.000 2.863 232 W HA 0.453 5.114 4.660 0.003 0.000 0.258 232 W C -0.429 176.127 176.519 0.060 0.000 1.298 232 W CA -0.794 56.585 57.345 0.058 0.000 1.451 232 W CB -0.460 29.053 29.460 0.088 0.000 1.107 232 W HN -0.079 nan 8.180 nan 0.000 0.641 233 D N 1.085 121.491 120.400 0.009 0.000 2.399 233 D HA 0.122 4.764 4.640 0.003 0.000 0.241 233 D C 1.642 177.953 176.300 0.018 0.000 1.133 233 D CA 0.896 54.964 54.000 0.112 0.000 0.890 233 D CB 1.539 42.356 40.800 0.028 0.000 1.201 233 D HN 0.084 nan 8.370 nan 0.000 0.432 234 A N 2.284 125.118 122.820 0.023 0.000 1.927 234 A HA -0.275 4.047 4.320 0.003 0.000 0.220 234 A C 2.161 179.658 177.584 -0.146 0.000 1.185 234 A CA 2.688 54.702 52.037 -0.038 0.000 0.639 234 A CB -0.751 18.230 19.000 -0.031 0.000 0.820 234 A HN 0.635 nan 8.150 nan 0.000 0.451 235 S N -0.450 115.061 115.700 -0.315 0.000 2.370 235 S HA -0.161 4.311 4.470 0.003 0.000 0.226 235 S C 1.742 176.139 174.600 -0.339 0.000 1.033 235 S CA 1.654 59.497 58.200 -0.595 0.000 1.011 235 S CB -1.077 61.325 63.200 -1.330 0.000 0.852 235 S HN 0.333 nan 8.310 nan 0.000 0.457 236 V N 2.302 122.112 119.914 -0.174 0.000 2.323 236 V HA -0.097 4.025 4.120 0.003 0.000 0.244 236 V C 2.667 178.743 176.094 -0.030 0.000 1.041 236 V CA 1.908 64.195 62.300 -0.021 0.000 1.025 236 V CB -0.770 31.044 31.823 -0.015 0.000 0.656 236 V HN 0.449 nan 8.190 nan 0.000 0.451 237 K N 0.271 120.655 120.400 -0.027 0.000 2.113 237 K HA -0.209 4.113 4.320 0.003 0.000 0.208 237 K C 2.098 178.702 176.600 0.007 0.000 1.047 237 K CA 1.537 57.824 56.287 -0.001 0.000 0.928 237 K CB -0.213 32.300 32.500 0.022 0.000 0.716 237 K HN 0.395 nan 8.250 nan 0.000 0.446 238 K N 0.291 120.688 120.400 -0.005 0.000 2.439 238 K HA -0.035 4.287 4.320 0.003 0.000 0.197 238 K C 0.194 176.848 176.600 0.089 0.000 1.041 238 K CA 0.682 56.989 56.287 0.033 0.000 0.970 238 K CB 0.087 32.589 32.500 0.003 0.000 0.773 238 K HN 0.123 nan 8.250 nan 0.000 0.479 239 N N -0.327 118.394 118.700 0.035 0.000 2.610 239 N HA 0.078 4.820 4.740 0.003 0.000 0.309 239 N C 0.709 176.027 175.510 -0.320 0.000 1.536 239 N CA -0.262 52.754 53.050 -0.055 0.000 0.954 239 N CB 1.299 39.778 38.487 -0.014 0.000 1.310 239 N HN 0.101 nan 8.380 nan 0.000 0.502 240 G N 0.716 109.430 108.800 -0.143 0.000 2.442 240 G HA2 -0.254 3.708 3.960 0.003 0.000 0.219 240 G HA3 -0.254 3.708 3.960 0.003 0.000 0.219 240 G C 1.339 176.003 174.900 -0.393 0.000 1.141 240 G CA 0.560 45.558 45.100 -0.171 0.000 0.763 240 G HN 0.658 nan 8.290 nan 0.000 0.554 241 W N -0.000 120.923 121.300 -0.629 0.000 2.308 241 W HA -0.186 4.476 4.660 0.004 0.000 0.301 241 W C 2.016 178.291 176.519 -0.407 0.000 1.220 241 W CA 0.908 57.589 57.345 -1.106 0.000 1.240 241 W CB -1.145 27.702 29.460 -1.023 0.000 1.142 241 W HN 0.310 nan 8.180 nan 0.000 0.521 242 W N 3.806 124.129 121.300 -1.628 0.000 2.418 242 W HA -0.176 4.486 4.660 0.003 0.000 0.292 242 W C 3.014 179.164 176.519 -0.616 0.000 1.213 242 W CA 3.668 60.142 57.345 -1.453 0.000 1.283 242 W CB -0.537 27.903 29.460 -1.701 0.000 1.119 242 W HN -0.016 nan 8.180 nan 0.000 0.542 243 T N -1.349 112.886 114.554 -0.533 0.000 2.746 243 T HA -0.140 4.212 4.350 0.003 0.000 0.267 243 T C 1.918 176.246 174.700 -0.621 0.000 1.039 243 T CA 1.773 63.511 62.100 -0.602 0.000 1.142 243 T CB -0.993 67.684 68.868 -0.318 0.000 0.866 243 T HN 0.141 nan 8.240 nan 0.000 0.444 244 A N 1.699 124.279 122.820 -0.398 0.000 1.898 244 A HA -0.070 4.253 4.320 0.003 0.000 0.216 244 A C 2.196 179.607 177.584 -0.289 0.000 1.181 244 A CA 2.030 53.918 52.037 -0.247 0.000 0.620 244 A CB -1.276 17.730 19.000 0.011 0.000 0.819 244 A HN 0.890 nan 8.150 nan 0.000 0.442 245 H N -0.074 118.748 119.070 -0.413 0.000 2.353 245 H HA 0.054 4.612 4.556 0.003 0.000 0.300 245 H C 2.014 176.995 175.328 -0.579 0.000 1.090 245 H CA 2.074 57.886 56.048 -0.393 0.000 1.327 245 H CB -0.335 29.265 29.762 -0.270 0.000 1.383 245 H HN 0.343 nan 8.280 nan 0.000 0.508 246 A N 0.810 122.836 122.820 -1.324 0.000 1.908 246 A HA -0.253 4.069 4.320 0.003 0.000 0.218 246 A C 2.429 179.507 177.584 -0.843 0.000 1.181 246 A CA 1.869 53.116 52.037 -1.316 0.000 0.627 246 A CB -0.878 17.100 19.000 -1.703 0.000 0.818 246 A HN 0.762 nan 8.150 nan 0.000 0.445 247 E N -0.907 118.879 120.200 -0.689 0.000 2.031 247 E HA -0.315 4.037 4.350 0.003 0.000 0.193 247 E C 2.199 178.589 176.600 -0.350 0.000 0.994 247 E CA 1.638 57.770 56.400 -0.446 0.000 0.800 247 E CB -0.197 29.285 29.700 -0.364 0.000 0.752 247 E HN 0.556 nan 8.360 nan 0.000 0.447 248 Q N 0.696 120.294 119.800 -0.335 0.000 2.050 248 Q HA -0.187 4.155 4.340 0.003 0.000 0.202 248 Q C 2.173 178.015 176.000 -0.263 0.000 0.980 248 Q CA 2.180 57.839 55.803 -0.241 0.000 0.840 248 Q CB -0.406 28.228 28.738 -0.174 0.000 0.898 248 Q HN 0.439 nan 8.270 nan 0.000 0.424 249 M N -0.833 118.532 119.600 -0.391 0.000 2.080 249 M HA -0.199 4.283 4.480 0.003 0.000 0.260 249 M C 1.688 177.803 176.300 -0.309 0.000 1.068 249 M CA 1.628 56.709 55.300 -0.365 0.000 1.109 249 M CB -0.097 32.166 32.600 -0.561 0.000 1.342 249 M HN 0.355 nan 8.290 nan 0.000 0.405 250 L N -0.237 120.760 121.223 -0.377 0.000 2.156 250 L HA -0.181 4.161 4.340 0.003 0.000 0.208 250 L C 2.343 179.100 176.870 -0.188 0.000 1.095 250 L CA 1.135 55.771 54.840 -0.341 0.000 0.770 250 L CB -0.496 41.254 42.059 -0.515 0.000 0.914 250 L HN 0.281 nan 8.230 nan 0.000 0.439 251 K N -0.036 120.262 120.400 -0.170 0.000 2.211 251 K HA -0.149 4.173 4.320 0.003 0.000 0.203 251 K C 1.910 178.459 176.600 -0.085 0.000 1.050 251 K CA 1.026 57.250 56.287 -0.104 0.000 0.945 251 K CB 0.033 32.472 32.500 -0.103 0.000 0.732 251 K HN 0.342 nan 8.250 nan 0.000 0.451 252 E N 0.659 120.797 120.200 -0.105 0.000 2.107 252 E HA -0.101 4.251 4.350 0.003 0.000 0.191 252 E C 1.819 178.381 176.600 -0.064 0.000 0.982 252 E CA 0.784 57.137 56.400 -0.078 0.000 0.809 252 E CB 0.107 29.758 29.700 -0.082 0.000 0.756 252 E HN 0.202 nan 8.360 nan 0.000 0.459 253 L N 0.124 121.300 121.223 -0.078 0.000 2.270 253 L HA 0.022 4.365 4.340 0.003 0.000 0.210 253 L C 0.293 177.149 176.870 -0.022 0.000 1.104 253 L CA 0.292 55.100 54.840 -0.053 0.000 0.804 253 L CB 0.577 42.593 42.059 -0.071 0.000 0.937 253 L HN -0.092 nan 8.230 nan 0.000 0.450 254 V N 0.579 120.483 119.914 -0.016 0.000 2.327 254 V HA 0.278 4.400 4.120 0.003 0.000 0.272 254 V C -2.378 173.717 176.094 0.001 0.000 1.019 254 V CA -1.584 60.725 62.300 0.015 0.000 0.814 254 V CB 0.936 32.804 31.823 0.075 0.000 1.040 254 V HN -0.057 nan 8.190 nan 0.000 0.440 255 P HA 0.173 nan 4.420 nan 0.000 0.260 255 P C 1.139 178.436 177.300 -0.005 0.000 1.185 255 P CA 1.560 64.655 63.100 -0.008 0.000 0.763 255 P CB 0.495 32.192 31.700 -0.005 0.000 0.776 256 G N 1.829 110.623 108.800 -0.010 0.000 2.179 256 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 256 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 256 G C 0.294 175.188 174.900 -0.011 0.000 0.977 256 G CA -0.060 45.035 45.100 -0.009 0.000 0.641 256 G HN 0.664 nan 8.290 nan 0.000 0.533 257 V N 1.233 121.146 119.914 -0.002 0.000 2.788 257 V HA 0.456 4.578 4.120 0.003 0.000 0.307 257 V C 1.022 177.117 176.094 0.000 0.000 1.069 257 V CA 0.820 63.130 62.300 0.017 0.000 1.173 257 V CB 0.925 32.801 31.823 0.088 0.000 0.925 257 V HN 1.562 nan 8.190 nan 0.000 0.492 258 A N 7.912 130.725 122.820 -0.012 0.000 2.304 258 A HA 0.777 5.099 4.320 0.003 0.000 0.301 258 A C -0.619 177.034 177.584 0.114 0.000 1.132 258 A CA -0.624 51.400 52.037 -0.023 0.000 0.819 258 A CB 0.644 19.505 19.000 -0.230 0.000 1.094 258 A HN 0.684 nan 8.150 nan 0.000 0.492 259 I N 2.585 123.199 120.570 0.074 0.000 2.533 259 I HA 0.237 4.409 4.170 0.003 0.000 0.290 259 I C -0.626 175.362 176.117 -0.215 0.000 1.056 259 I CA -0.769 60.562 61.300 0.052 0.000 1.057 259 I CB 1.759 39.737 38.000 -0.037 0.000 1.240 259 I HN 0.889 nan 8.210 nan 0.000 0.423 260 N N 3.431 121.968 118.700 -0.272 0.000 2.483 260 N HA 0.069 4.811 4.740 0.003 0.000 0.269 260 N C 0.838 176.038 175.510 -0.517 0.000 1.209 260 N CA -0.250 52.349 53.050 -0.751 0.000 0.969 260 N CB 1.017 39.167 38.487 -0.561 0.000 1.173 260 N HN 0.585 nan 8.380 nan 0.000 0.475 261 S N 0.737 116.130 115.700 -0.511 0.000 2.419 261 S HA -0.204 4.268 4.470 0.003 0.000 0.233 261 S C 1.683 175.936 174.600 -0.577 0.000 1.016 261 S CA 0.743 58.696 58.200 -0.412 0.000 0.974 261 S CB -0.365 62.684 63.200 -0.252 0.000 0.786 261 S HN 0.737 nan 8.310 nan 0.000 0.492 262 R N 0.595 120.755 120.500 -0.567 0.000 2.193 262 R HA 0.005 4.347 4.340 0.003 0.000 0.229 262 R C 2.235 178.260 176.300 -0.457 0.000 1.110 262 R CA 1.089 56.770 56.100 -0.698 0.000 0.988 262 R CB -0.475 29.597 30.300 -0.380 0.000 0.871 262 R HN 0.517 nan 8.270 nan 0.000 0.458 263 L N 0.715 121.719 121.223 -0.365 0.000 2.083 263 L HA -0.063 4.279 4.340 0.003 0.000 0.209 263 L C 0.298 176.947 176.870 -0.368 0.000 1.083 263 L CA 1.556 56.172 54.840 -0.373 0.000 0.752 263 L CB -0.114 41.593 42.059 -0.587 0.000 0.899 263 L HN 0.008 nan 8.230 nan 0.000 0.433 264 R N 0.695 120.968 120.500 -0.377 0.000 2.349 264 R HA 0.646 4.988 4.340 0.003 0.000 0.299 264 R C -0.637 175.533 176.300 -0.217 0.000 1.027 264 R CA 0.298 56.214 56.100 -0.306 0.000 0.958 264 R CB 1.137 31.258 30.300 -0.298 0.000 1.047 264 R HN 0.339 nan 8.270 nan 0.000 0.468 265 A N 2.350 125.081 122.820 -0.148 0.000 2.449 265 A HA 0.374 4.696 4.320 0.003 0.000 0.302 265 A C -0.691 176.880 177.584 -0.023 0.000 1.048 265 A CA -0.909 51.087 52.037 -0.069 0.000 0.708 265 A CB 1.410 20.382 19.000 -0.047 0.000 1.274 265 A HN 0.747 nan 8.150 nan 0.000 0.410 266 D N 0.576 120.993 120.400 0.029 0.000 2.478 266 D HA 0.213 4.855 4.640 0.003 0.000 0.274 266 D C 0.031 176.426 176.300 0.158 0.000 1.234 266 D CA -0.162 53.897 54.000 0.097 0.000 1.069 266 D CB 0.136 40.978 40.800 0.070 0.000 1.113 266 D HN 0.318 nan 8.370 nan 0.000 0.571 267 D N -0.878 119.660 120.400 0.230 0.000 2.190 267 D HA -0.139 4.503 4.640 0.003 0.000 0.200 267 D C 1.250 177.644 176.300 0.157 0.000 0.992 267 D CA 1.298 55.459 54.000 0.268 0.000 0.854 267 D CB 0.001 40.914 40.800 0.189 0.000 0.936 267 D HN 0.292 nan 8.370 nan 0.000 0.462 268 K N -0.707 119.756 120.400 0.105 0.000 2.404 268 K HA 0.277 4.599 4.320 0.003 0.000 0.194 268 K C 1.296 177.936 176.600 0.066 0.000 1.023 268 K CA 0.562 56.894 56.287 0.075 0.000 1.094 268 K CB 0.713 33.247 32.500 0.057 0.000 0.841 268 K HN 0.209 nan 8.250 nan 0.000 0.523 269 G N 1.794 110.635 108.800 0.068 0.000 2.132 269 G HA2 -0.252 3.710 3.960 0.003 0.000 0.234 269 G HA3 -0.252 3.710 3.960 0.003 0.000 0.234 269 G C -0.081 174.850 174.900 0.053 0.000 0.989 269 G CA -0.039 45.092 45.100 0.052 0.000 0.676 269 G HN 0.165 nan 8.290 nan 0.000 0.522 270 K N 0.877 121.310 120.400 0.056 0.000 2.276 270 K HA 0.629 4.951 4.320 0.003 0.000 0.283 270 K C 0.861 177.498 176.600 0.062 0.000 1.044 270 K CA -0.339 55.987 56.287 0.065 0.000 0.944 270 K CB 0.356 32.895 32.500 0.065 0.000 1.012 270 K HN 0.422 nan 8.250 nan 0.000 0.472 271 R N 2.258 122.815 120.500 0.093 0.000 2.668 271 R HA 0.363 4.705 4.340 0.003 0.000 0.279 271 R C 0.324 176.725 176.300 0.168 0.000 0.976 271 R CA -0.685 55.459 56.100 0.075 0.000 0.978 271 R CB 1.160 31.524 30.300 0.106 0.000 1.133 271 R HN 0.846 nan 8.270 nan 0.000 0.484 272 H N 0.034 119.061 119.070 -0.072 0.000 4.884 272 H HA -0.254 4.304 4.556 0.003 0.000 0.061 272 H C -0.433 174.664 175.328 -0.384 0.000 0.590 272 H CA 2.113 58.044 56.048 -0.196 0.000 0.961 272 H CB -0.928 28.805 29.762 -0.048 0.000 0.443 272 H HN 0.393 nan 8.280 nan 0.000 0.794 273 F N 3.347 123.304 119.950 0.012 0.000 2.458 273 F HA 0.269 4.798 4.527 0.003 0.000 0.336 273 F C 0.783 176.555 175.800 -0.048 0.000 1.114 273 F CA -0.573 57.379 58.000 -0.079 0.000 0.987 273 F CB 1.194 40.121 39.000 -0.121 0.000 1.130 273 F HN 0.189 nan 8.300 nan 0.000 0.458 274 D N 0.374 120.820 120.400 0.078 0.000 2.380 274 D HA 0.040 4.682 4.640 0.003 0.000 0.254 274 D C 0.940 177.280 176.300 0.068 0.000 1.288 274 D CA -0.368 53.662 54.000 0.051 0.000 1.008 274 D CB 0.275 41.084 40.800 0.014 0.000 1.099 274 D HN 0.322 nan 8.370 nan 0.000 0.537 275 S N -1.077 114.652 115.700 0.048 0.000 2.507 275 S HA -0.061 4.411 4.470 0.003 0.000 0.235 275 S C 0.946 175.566 174.600 0.033 0.000 0.988 275 S CA 0.206 58.431 58.200 0.040 0.000 0.944 275 S CB -0.434 62.787 63.200 0.035 0.000 0.762 275 S HN 0.404 nan 8.310 nan 0.000 0.526 276 N N 0.563 119.283 118.700 0.033 0.000 2.270 276 N HA 0.151 4.893 4.740 0.003 0.000 0.198 276 N C 1.144 176.678 175.510 0.041 0.000 1.117 276 N CA 0.660 53.728 53.050 0.030 0.000 0.845 276 N CB 0.666 39.167 38.487 0.023 0.000 0.980 276 N HN 0.454 nan 8.380 nan 0.000 0.486 277 G N 1.088 109.924 108.800 0.059 0.000 2.143 277 G HA2 -0.298 3.664 3.960 0.003 0.000 0.249 277 G HA3 -0.298 3.664 3.960 0.003 0.000 0.249 277 G C 0.088 175.078 174.900 0.150 0.000 0.981 277 G CA -0.220 44.922 45.100 0.070 0.000 0.665 277 G HN 0.297 nan 8.290 nan 0.000 0.528 278 R N -0.504 120.070 120.500 0.122 0.000 2.368 278 R HA 0.553 4.896 4.340 0.003 0.000 0.302 278 R C 0.262 176.546 176.300 -0.026 0.000 1.002 278 R CA -0.946 55.200 56.100 0.077 0.000 0.929 278 R CB 1.384 31.698 30.300 0.024 0.000 1.073 278 R HN 0.213 nan 8.270 nan 0.000 0.464 279 L N 3.665 124.757 121.223 -0.219 0.000 2.455 279 L HA 0.131 4.473 4.340 0.003 0.000 0.272 279 L C -0.407 176.233 176.870 -0.384 0.000 1.174 279 L CA 1.044 55.483 54.840 -0.669 0.000 0.869 279 L CB 0.409 41.972 42.059 -0.827 0.000 1.130 279 L HN 0.543 nan 8.230 nan 0.000 0.474 280 M N 4.304 123.659 119.600 -0.408 0.000 2.478 280 M HA 0.642 5.124 4.480 0.003 0.000 0.327 280 M C 0.786 176.898 176.300 -0.313 0.000 1.187 280 M CA 0.070 55.203 55.300 -0.279 0.000 1.022 280 M CB 1.472 33.932 32.600 -0.233 0.000 1.629 280 M HN 0.901 nan 8.290 nan 0.000 0.461 281 G N 1.342 109.988 108.800 -0.257 0.000 2.681 281 G HA2 -0.177 3.785 3.960 0.003 0.000 0.220 281 G HA3 -0.177 3.785 3.960 0.003 0.000 0.220 281 G C -0.413 174.364 174.900 -0.205 0.000 1.353 281 G CA -0.194 44.745 45.100 -0.267 0.000 0.872 281 G HN 0.751 nan 8.290 nan 0.000 0.557 282 D N -0.528 119.753 120.400 -0.199 0.000 2.392 282 D HA 0.262 4.904 4.640 0.003 0.000 0.206 282 D C 0.664 177.016 176.300 0.086 0.000 1.046 282 D CA 1.955 55.921 54.000 -0.056 0.000 0.865 282 D CB 0.487 41.268 40.800 -0.031 0.000 0.969 282 D HN 0.665 nan 8.370 nan 0.000 0.509 283 Y N -1.326 118.953 120.300 -0.035 0.000 2.592 283 Y HA 0.414 4.966 4.550 0.003 0.000 0.334 283 Y C -0.809 175.213 175.900 0.203 0.000 1.136 283 Y CA -1.377 56.807 58.100 0.141 0.000 1.042 283 Y CB 0.870 39.418 38.460 0.147 0.000 1.325 283 Y HN -0.351 nan 8.280 nan 0.000 0.457 284 E N 2.035 122.527 120.200 0.486 0.000 2.259 284 E HA 0.443 4.795 4.350 0.003 0.000 0.281 284 E C -0.943 176.043 176.600 0.643 0.000 1.037 284 E CA -0.436 56.197 56.400 0.388 0.000 0.854 284 E CB 0.855 30.883 29.700 0.547 0.000 1.051 284 E HN 0.701 nan 8.360 nan 0.000 0.409 285 S N 2.522 118.493 115.700 0.452 0.000 2.530 285 S HA 0.677 5.149 4.470 0.003 0.000 0.322 285 S C 0.263 175.139 174.600 0.459 0.000 1.085 285 S CA -0.239 58.340 58.200 0.632 0.000 1.096 285 S CB 1.538 65.104 63.200 0.609 0.000 0.988 285 S HN 0.624 nan 8.310 nan 0.000 0.466 286 G N 1.564 110.620 108.800 0.427 0.000 4.791 286 G HA2 0.124 4.086 3.960 0.003 0.000 0.219 286 G HA3 0.124 4.086 3.960 0.003 0.000 0.219 286 G C -0.562 174.256 174.900 -0.137 0.000 0.699 286 G CA -0.498 44.636 45.100 0.056 0.000 1.017 286 G HN 0.645 nan 8.290 nan 0.000 0.670 287 Y N 1.335 121.852 120.300 0.362 0.000 2.736 287 Y HA 0.418 4.970 4.550 0.003 0.000 0.293 287 Y C 0.440 176.508 175.900 0.280 0.000 1.062 287 Y CA -0.861 57.398 58.100 0.264 0.000 1.247 287 Y CB 0.513 39.125 38.460 0.253 0.000 1.200 287 Y HN 0.089 nan 8.280 nan 0.000 0.552 288 E N 1.142 121.585 120.200 0.404 0.000 2.491 288 E HA 0.040 4.392 4.350 0.003 0.000 0.250 288 E C 0.238 177.005 176.600 0.277 0.000 1.061 288 E CA 0.246 56.899 56.400 0.422 0.000 0.942 288 E CB 0.003 30.017 29.700 0.522 0.000 0.957 288 E HN 0.298 nan 8.360 nan 0.000 0.480 289 R N 2.140 122.765 120.500 0.209 0.000 3.627 289 R HA -0.287 4.055 4.340 0.003 0.000 0.281 289 R C -0.550 175.811 176.300 0.100 0.000 1.140 289 R CA 1.110 57.273 56.100 0.104 0.000 0.761 289 R CB -1.937 28.392 30.300 0.050 0.000 1.181 289 R HN 0.595 nan 8.270 nan 0.000 0.472 290 R N -1.058 119.530 120.500 0.147 0.000 3.107 290 R HA 0.294 4.636 4.340 0.003 0.000 0.224 290 R C -0.725 175.699 176.300 0.205 0.000 1.734 290 R CA -0.724 55.464 56.100 0.147 0.000 1.303 290 R CB 0.257 30.644 30.300 0.144 0.000 1.570 290 R HN -0.023 nan 8.270 nan 0.000 0.606 291 L N 1.751 123.016 121.223 0.071 0.000 2.436 291 L HA 0.437 4.779 4.340 0.003 0.000 0.265 291 L C -1.659 175.144 176.870 -0.113 0.000 1.168 291 L CA -2.094 52.685 54.840 -0.102 0.000 0.815 291 L CB 0.518 42.291 42.059 -0.477 0.000 1.109 291 L HN 0.204 nan 8.230 nan 0.000 0.462 292 P HA -0.040 nan 4.420 nan 0.000 0.268 292 P C -0.732 176.589 177.300 0.036 0.000 1.204 292 P CA -0.142 62.806 63.100 -0.254 0.000 0.768 292 P CB 0.337 31.671 31.700 -0.611 0.000 0.842 293 D N 4.273 124.693 120.400 0.033 0.000 2.450 293 D HA -0.006 4.636 4.640 0.003 0.000 0.247 293 D C -1.461 174.861 176.300 0.037 0.000 1.162 293 D CA -1.375 52.662 54.000 0.061 0.000 0.879 293 D CB 0.822 41.635 40.800 0.023 0.000 1.163 293 D HN 0.145 nan 8.370 nan 0.000 0.472 294 P HA -0.081 nan 4.420 nan 0.000 0.225 294 P C 1.173 178.480 177.300 0.011 0.000 1.148 294 P CA 0.358 63.464 63.100 0.009 0.000 0.779 294 P CB 0.473 32.127 31.700 -0.077 0.000 0.780 295 V N -0.674 119.236 119.914 -0.008 0.000 2.690 295 V HA 0.049 4.171 4.120 0.003 0.000 0.240 295 V C 1.906 177.995 176.094 -0.008 0.000 1.078 295 V CA 1.373 63.671 62.300 -0.004 0.000 1.102 295 V CB -0.471 31.342 31.823 -0.017 0.000 0.800 295 V HN 0.020 nan 8.190 nan 0.000 0.479 296 K N -0.233 120.159 120.400 -0.014 0.000 2.361 296 K HA 0.093 4.415 4.320 0.003 0.000 0.194 296 K C 0.119 176.699 176.600 -0.034 0.000 1.032 296 K CA 0.461 56.737 56.287 -0.018 0.000 1.048 296 K CB 0.322 32.815 32.500 -0.011 0.000 0.842 296 K HN 0.328 nan 8.250 nan 0.000 0.526 297 D N 0.810 121.176 120.400 -0.056 0.000 2.670 297 D HA 0.107 4.749 4.640 0.003 0.000 0.255 297 D C 1.056 177.247 176.300 -0.182 0.000 1.286 297 D CA -0.017 53.923 54.000 -0.100 0.000 0.830 297 D CB 0.379 41.117 40.800 -0.103 0.000 1.065 297 D HN 0.024 nan 8.370 nan 0.000 0.486 298 L N 0.727 121.853 121.223 -0.162 0.000 2.349 298 L HA -0.222 4.121 4.340 0.003 0.000 0.220 298 L C 2.423 179.102 176.870 -0.320 0.000 1.130 298 L CA 1.114 55.803 54.840 -0.252 0.000 0.791 298 L CB -0.437 41.524 42.059 -0.163 0.000 0.918 298 L HN 0.136 nan 8.230 nan 0.000 0.444 299 K N 0.574 120.818 120.400 -0.260 0.000 2.127 299 K HA -0.209 4.113 4.320 0.003 0.000 0.208 299 K C 1.813 177.952 176.600 -0.767 0.000 1.047 299 K CA 2.028 58.119 56.287 -0.327 0.000 0.927 299 K CB -1.115 31.301 32.500 -0.140 0.000 0.716 299 K HN 0.327 nan 8.250 nan 0.000 0.450 300 V N 0.582 120.005 119.914 -0.818 0.000 2.688 300 V HA -0.232 3.890 4.120 0.003 0.000 0.256 300 V C 2.424 177.988 176.094 -0.884 0.000 1.084 300 V CA 2.081 63.649 62.300 -1.221 0.000 1.103 300 V CB -1.659 29.508 31.823 -1.094 0.000 0.688 300 V HN 0.626 nan 8.190 nan 0.000 0.480 301 T N -1.896 112.336 114.554 -0.536 0.000 3.051 301 T HA -0.161 4.192 4.350 0.003 0.000 0.269 301 T C 1.689 176.283 174.700 -0.176 0.000 1.127 301 T CA 1.551 63.484 62.100 -0.278 0.000 1.107 301 T CB -0.535 68.055 68.868 -0.465 0.000 0.898 301 T HN 0.662 nan 8.240 nan 0.000 0.517 302 Q N 0.039 119.641 119.800 -0.330 0.000 2.432 302 Q HA 0.201 4.543 4.340 0.003 0.000 0.205 302 Q C -0.113 176.018 176.000 0.219 0.000 0.945 302 Q CA 0.137 55.915 55.803 -0.041 0.000 0.924 302 Q CB 0.097 28.859 28.738 0.041 0.000 1.016 302 Q HN 0.932 nan 8.270 nan 0.000 0.503 303 W N -1.229 120.218 121.300 0.245 0.000 3.029 303 W HA 0.522 5.183 4.660 0.003 0.000 0.339 303 W C -1.051 175.702 176.519 0.391 0.000 1.198 303 W CA -1.249 56.262 57.345 0.277 0.000 1.148 303 W CB 0.530 30.150 29.460 0.267 0.000 1.451 303 W HN -0.335 nan 8.180 nan 0.000 0.564 304 D N 1.973 122.730 120.400 0.594 0.000 2.372 304 D HA 0.193 4.835 4.640 0.003 0.000 0.243 304 D C -0.145 176.641 176.300 0.810 0.000 1.121 304 D CA 0.669 54.978 54.000 0.515 0.000 0.898 304 D CB 0.618 41.626 40.800 0.346 0.000 1.202 304 D HN 0.584 nan 8.370 nan 0.000 0.428 305 W N 0.531 122.137 121.300 0.510 0.000 3.066 305 W HA 0.526 5.188 4.660 0.003 0.000 0.330 305 W C -1.531 175.318 176.519 0.549 0.000 1.253 305 W CA -0.844 56.879 57.345 0.629 0.000 1.187 305 W CB 1.091 30.924 29.460 0.622 0.000 1.434 305 W HN 0.312 nan 8.180 nan 0.000 0.572 306 E N 1.515 122.243 120.200 0.880 0.000 2.291 306 E HA 0.575 4.927 4.350 0.003 0.000 0.276 306 E C -1.556 175.514 176.600 0.783 0.000 0.896 306 E CA -0.475 56.277 56.400 0.586 0.000 0.774 306 E CB 2.239 32.314 29.700 0.624 0.000 1.227 306 E HN 0.670 nan 8.360 nan 0.000 0.413 307 A N 3.077 126.237 122.820 0.565 0.000 2.317 307 A HA 0.638 4.960 4.320 0.003 0.000 0.327 307 A C -0.776 177.097 177.584 0.482 0.000 1.178 307 A CA -0.564 51.844 52.037 0.619 0.000 0.817 307 A CB 0.785 20.117 19.000 0.554 0.000 1.189 307 A HN 0.682 nan 8.150 nan 0.000 0.489 308 C N 2.635 122.275 119.300 0.566 0.000 2.417 308 C HA 0.809 5.271 4.460 0.003 0.000 0.324 308 C C 0.089 175.381 174.990 0.503 0.000 1.240 308 C CA -0.481 58.869 59.018 0.553 0.000 1.632 308 C CB 0.149 28.302 27.740 0.689 0.000 2.241 308 C HN 0.929 nan 8.230 nan 0.000 0.499 309 M N 1.739 121.492 119.600 0.255 0.000 2.518 309 M HA 0.709 5.191 4.480 0.003 0.000 0.300 309 M C -0.166 175.917 176.300 -0.361 0.000 1.175 309 M CA -0.103 55.186 55.300 -0.018 0.000 0.890 309 M CB 1.859 34.448 32.600 -0.018 0.000 1.710 309 M HN 0.633 nan 8.290 nan 0.000 0.453 310 T N -0.330 113.829 114.554 -0.659 0.000 2.918 310 T HA 0.529 4.881 4.350 0.003 0.000 0.283 310 T C 0.918 175.303 174.700 -0.526 0.000 1.001 310 T CA -0.848 60.777 62.100 -0.791 0.000 1.041 310 T CB 1.220 69.441 68.868 -1.079 0.000 1.028 310 T HN 0.742 nan 8.240 nan 0.000 0.511 311 I N 0.706 120.951 120.570 -0.543 0.000 2.296 311 I HA 0.106 4.278 4.170 0.003 0.000 0.242 311 I C -1.374 174.327 176.117 -0.693 0.000 1.087 311 I CA -0.351 60.633 61.300 -0.527 0.000 1.393 311 I CB -0.953 36.796 38.000 -0.419 0.000 1.093 311 I HN 0.455 nan 8.210 nan 0.000 0.421 312 P HA -0.005 nan 4.420 nan 0.000 0.286 312 P C 0.456 177.436 177.300 -0.534 0.000 1.293 312 P CA 0.154 62.742 63.100 -0.854 0.000 0.770 312 P CB 0.576 31.593 31.700 -1.138 0.000 1.206 313 E N 0.323 120.293 120.200 -0.384 0.000 2.023 313 E HA -0.220 4.132 4.350 0.003 0.000 0.196 313 E C 0.492 176.938 176.600 -0.256 0.000 1.003 313 E CA 1.805 58.061 56.400 -0.240 0.000 0.809 313 E CB -0.389 29.220 29.700 -0.151 0.000 0.755 313 E HN 0.317 nan 8.360 nan 0.000 0.449 314 N N 0.210 118.749 118.700 -0.268 0.000 2.700 314 N HA 0.098 4.840 4.740 0.003 0.000 0.242 314 N C -1.952 173.458 175.510 -0.167 0.000 1.541 314 N CA -0.295 52.640 53.050 -0.192 0.000 0.764 314 N CB 0.491 38.954 38.487 -0.040 0.000 1.319 314 N HN -0.008 nan 8.380 nan 0.000 0.518 315 Q N 0.800 120.389 119.800 -0.352 0.000 2.303 315 Q HA 0.261 4.604 4.340 0.003 0.000 0.267 315 Q C -0.067 175.753 176.000 -0.299 0.000 1.011 315 Q CA -0.346 55.362 55.803 -0.159 0.000 0.740 315 Q CB 1.003 29.681 28.738 -0.099 0.000 1.250 315 Q HN 0.446 nan 8.270 nan 0.000 0.458 316 W N 1.693 122.940 121.300 -0.088 0.000 2.678 316 W HA 0.253 4.915 4.660 0.004 0.000 0.282 316 W C 1.374 177.828 176.519 -0.109 0.000 1.137 316 W CA 0.434 57.580 57.345 -0.331 0.000 1.515 316 W CB -0.011 28.946 29.460 -0.839 0.000 1.101 316 W HN 0.613 nan 8.180 nan 0.000 0.564 317 G N -0.458 108.463 108.800 0.201 0.000 2.599 317 G HA2 0.127 4.089 3.960 0.003 0.000 0.264 317 G HA3 0.127 4.089 3.960 0.003 0.000 0.264 317 G C -1.480 173.726 174.900 0.512 0.000 1.200 317 G CA -0.647 44.713 45.100 0.434 0.000 0.896 317 G HN 0.037 nan 8.290 nan 0.000 0.536 318 Y N 1.260 121.866 120.300 0.510 0.000 2.677 318 Y HA 0.152 4.702 4.550 0.001 0.000 0.335 318 Y C 0.363 176.497 175.900 0.390 0.000 1.162 318 Y CA 0.138 58.466 58.100 0.380 0.000 1.483 318 Y CB -0.005 38.628 38.460 0.288 0.000 1.209 318 Y HN 0.481 nan 8.280 nan 0.000 0.528 319 H N 7.346 126.234 119.070 -0.304 0.000 2.489 319 H HA 0.208 4.765 4.556 0.003 0.000 0.343 319 H C 0.372 175.345 175.328 -0.591 0.000 1.086 319 H CA -0.578 55.373 56.048 -0.161 0.000 1.198 319 H CB 1.693 31.551 29.762 0.160 0.000 1.490 319 H HN 0.907 nan 8.280 nan 0.000 0.504 320 K N 2.156 122.392 120.400 -0.275 0.000 2.432 320 K HA -0.035 4.287 4.320 0.003 0.000 0.196 320 K C -0.230 176.421 176.600 0.085 0.000 1.038 320 K CA 0.664 56.879 56.287 -0.121 0.000 0.986 320 K CB 0.584 33.154 32.500 0.116 0.000 0.782 320 K HN 0.137 nan 8.250 nan 0.000 0.485 321 D N 0.063 120.700 120.400 0.394 0.000 2.432 321 D HA 0.078 4.720 4.640 0.003 0.000 0.265 321 D C -0.696 175.779 176.300 0.292 0.000 1.160 321 D CA -0.737 53.437 54.000 0.289 0.000 0.911 321 D CB 0.172 41.129 40.800 0.262 0.000 1.052 321 D HN 0.130 nan 8.370 nan 0.000 0.508 322 W N 1.924 123.201 121.300 -0.038 0.000 3.077 322 W HA 0.020 4.683 4.660 0.005 0.000 0.245 322 W C 2.071 178.531 176.519 -0.099 0.000 1.316 322 W CA 0.200 57.483 57.345 -0.104 0.000 1.537 322 W CB -0.601 28.797 29.460 -0.103 0.000 1.131 322 W HN 0.429 nan 8.180 nan 0.000 0.695 323 S N -1.212 114.558 115.700 0.118 0.000 2.562 323 S HA -0.030 4.442 4.470 0.003 0.000 0.221 323 S C 1.625 176.223 174.600 -0.002 0.000 0.975 323 S CA 0.421 58.649 58.200 0.046 0.000 0.918 323 S CB -0.468 62.763 63.200 0.053 0.000 0.772 323 S HN 0.267 nan 8.310 nan 0.000 0.531 324 L N 1.775 122.979 121.223 -0.032 0.000 2.313 324 L HA 0.151 4.493 4.340 0.003 0.000 0.214 324 L C 1.352 178.164 176.870 -0.098 0.000 1.119 324 L CA 0.612 55.410 54.840 -0.069 0.000 0.809 324 L CB -0.407 41.588 42.059 -0.107 0.000 0.933 324 L HN 0.539 nan 8.230 nan 0.000 0.449 325 S N -2.988 112.629 115.700 -0.137 0.000 2.732 325 S HA 0.340 4.812 4.470 0.003 0.000 0.293 325 S C -0.969 173.563 174.600 -0.113 0.000 1.159 325 S CA -0.780 57.346 58.200 -0.124 0.000 0.847 325 S CB 1.169 64.263 63.200 -0.177 0.000 1.169 325 S HN 0.012 nan 8.310 nan 0.000 0.501 326 Y N 1.162 121.357 120.300 -0.176 0.000 2.511 326 Y HA 0.487 5.039 4.550 0.004 0.000 0.332 326 Y C -0.613 175.140 175.900 -0.245 0.000 1.177 326 Y CA -0.055 57.944 58.100 -0.168 0.000 1.422 326 Y CB 0.484 38.864 38.460 -0.133 0.000 1.271 326 Y HN 0.523 nan 8.280 nan 0.000 0.550 327 V N 7.382 126.630 119.914 -1.110 0.000 2.384 327 V HA 0.270 4.392 4.120 0.003 0.000 0.287 327 V C -0.398 175.091 176.094 -1.008 0.000 1.020 327 V CA -1.353 60.415 62.300 -0.886 0.000 0.850 327 V CB 1.263 32.755 31.823 -0.551 0.000 0.987 327 V HN 0.662 nan 8.190 nan 0.000 0.436 328 K N 2.710 122.754 120.400 -0.595 0.000 2.382 328 K HA 0.310 4.632 4.320 0.003 0.000 0.275 328 K C 0.717 177.196 176.600 -0.202 0.000 1.009 328 K CA -0.111 56.006 56.287 -0.285 0.000 0.970 328 K CB 0.605 33.016 32.500 -0.150 0.000 0.934 328 K HN 0.875 nan 8.250 nan 0.000 0.479 329 T N -0.166 114.340 114.554 -0.081 0.000 2.849 329 T HA 0.144 4.496 4.350 0.003 0.000 0.284 329 T C -1.868 172.813 174.700 -0.031 0.000 1.004 329 T CA -1.839 60.239 62.100 -0.036 0.000 1.021 329 T CB 1.051 69.931 68.868 0.020 0.000 1.013 329 T HN 0.231 nan 8.240 nan 0.000 0.527 330 P HA -0.023 nan 4.420 nan 0.000 0.216 330 P C 1.556 178.830 177.300 -0.043 0.000 1.153 330 P CA 0.980 64.067 63.100 -0.022 0.000 0.858 330 P CB -0.110 31.595 31.700 0.009 0.000 0.789 331 I N -0.619 119.942 120.570 -0.015 0.000 2.286 331 I HA -0.223 3.949 4.170 0.003 0.000 0.248 331 I C 2.206 178.330 176.117 0.010 0.000 1.115 331 I CA 1.462 62.763 61.300 0.001 0.000 1.392 331 I CB -0.591 37.443 38.000 0.057 0.000 1.065 331 I HN 0.003 nan 8.210 nan 0.000 0.418 332 E N 0.180 120.379 120.200 -0.002 0.000 2.110 332 E HA -0.167 4.185 4.350 0.003 0.000 0.193 332 E C 2.309 178.866 176.600 -0.072 0.000 0.988 332 E CA 1.194 57.581 56.400 -0.022 0.000 0.804 332 E CB 0.052 29.767 29.700 0.025 0.000 0.745 332 E HN 0.308 nan 8.360 nan 0.000 0.458 333 V N 1.142 121.008 119.914 -0.079 0.000 2.323 333 V HA -0.215 3.907 4.120 0.003 0.000 0.244 333 V C 2.186 178.199 176.094 -0.135 0.000 1.041 333 V CA 1.327 63.565 62.300 -0.104 0.000 1.025 333 V CB -0.303 31.461 31.823 -0.098 0.000 0.656 333 V HN 0.259 nan 8.190 nan 0.000 0.451 334 I N 0.340 120.814 120.570 -0.160 0.000 2.335 334 I HA -0.251 3.921 4.170 0.003 0.000 0.251 334 I C 2.452 178.439 176.117 -0.217 0.000 1.129 334 I CA 1.781 62.923 61.300 -0.263 0.000 1.402 334 I CB -0.425 37.263 38.000 -0.519 0.000 1.069 334 I HN 0.414 nan 8.210 nan 0.000 0.424 335 D N 1.264 121.509 120.400 -0.259 0.000 2.097 335 D HA -0.195 4.447 4.640 0.003 0.000 0.195 335 D C 2.308 178.353 176.300 -0.425 0.000 0.989 335 D CA 1.487 55.065 54.000 -0.705 0.000 0.827 335 D CB 0.067 40.477 40.800 -0.649 0.000 0.966 335 D HN 0.285 nan 8.370 nan 0.000 0.456 336 R N 0.040 120.399 120.500 -0.235 0.000 2.091 336 R HA -0.084 4.258 4.340 0.003 0.000 0.238 336 R C 2.691 178.882 176.300 -0.181 0.000 1.136 336 R CA 0.976 56.973 56.100 -0.171 0.000 0.959 336 R CB -0.239 29.992 30.300 -0.115 0.000 0.856 336 R HN 0.312 nan 8.270 nan 0.000 0.437 337 I N 0.147 120.617 120.570 -0.167 0.000 2.127 337 I HA -0.304 3.868 4.170 0.003 0.000 0.241 337 I C 2.259 178.282 176.117 -0.155 0.000 1.075 337 I CA 1.392 62.612 61.300 -0.134 0.000 1.334 337 I CB -0.387 37.548 38.000 -0.108 0.000 1.040 337 I HN -0.014 nan 8.210 nan 0.000 0.405 338 V N 0.303 120.101 119.914 -0.193 0.000 2.343 338 V HA -0.355 3.767 4.120 0.003 0.000 0.247 338 V C 2.423 178.264 176.094 -0.421 0.000 1.051 338 V CA 2.354 64.540 62.300 -0.191 0.000 1.036 338 V CB -1.086 30.731 31.823 -0.010 0.000 0.654 338 V HN 0.532 nan 8.190 nan 0.000 0.451 339 H N 0.377 118.909 119.070 -0.896 0.000 2.265 339 H HA -0.256 4.302 4.556 0.003 0.000 0.295 339 H C 2.282 177.456 175.328 -0.256 0.000 1.084 339 H CA 1.784 57.304 56.048 -0.880 0.000 1.261 339 H CB -0.012 29.388 29.762 -0.604 0.000 1.360 339 H HN 0.407 nan 8.280 nan 0.000 0.487 340 A N 0.314 123.112 122.820 -0.035 0.000 1.873 340 A HA -0.184 4.138 4.320 0.003 0.000 0.218 340 A C 2.701 180.232 177.584 -0.088 0.000 1.193 340 A CA 2.023 54.043 52.037 -0.028 0.000 0.629 340 A CB -1.020 17.867 19.000 -0.188 0.000 0.826 340 A HN 0.355 nan 8.150 nan 0.000 0.447 341 V N 0.938 120.797 119.914 -0.092 0.000 2.343 341 V HA -0.243 3.879 4.120 0.003 0.000 0.247 341 V C 2.945 179.088 176.094 0.082 0.000 1.051 341 V CA 2.339 64.614 62.300 -0.041 0.000 1.036 341 V CB -1.066 30.742 31.823 -0.025 0.000 0.654 341 V HN 0.844 nan 8.190 nan 0.000 0.451 342 S N -0.393 115.373 115.700 0.109 0.000 2.440 342 S HA -0.154 4.319 4.470 0.003 0.000 0.238 342 S C 1.541 176.357 174.600 0.361 0.000 1.010 342 S CA 1.656 59.999 58.200 0.239 0.000 0.972 342 S CB -0.445 62.893 63.200 0.229 0.000 0.774 342 S HN 0.597 nan 8.310 nan 0.000 0.501 343 M N 0.481 120.273 119.600 0.321 0.000 2.496 343 M HA 0.349 4.831 4.480 0.003 0.000 0.330 343 M C 1.082 177.616 176.300 0.390 0.000 1.133 343 M CA 0.329 55.828 55.300 0.331 0.000 0.964 343 M CB 1.012 33.826 32.600 0.357 0.000 1.401 343 M HN 0.492 nan 8.290 nan 0.000 0.520 344 G N 0.692 109.632 108.800 0.233 0.000 2.137 344 G HA2 -0.175 3.787 3.960 0.003 0.000 0.237 344 G HA3 -0.175 3.787 3.960 0.003 0.000 0.237 344 G C 0.092 174.838 174.900 -0.257 0.000 1.002 344 G CA -0.075 45.094 45.100 0.116 0.000 0.702 344 G HN 0.623 nan 8.290 nan 0.000 0.515 345 G N -0.800 107.548 108.800 -0.752 0.000 2.489 345 G HA2 0.612 4.574 3.960 0.003 0.000 0.327 345 G HA3 0.612 4.574 3.960 0.003 0.000 0.327 345 G C -0.364 174.068 174.900 -0.780 0.000 1.189 345 G CA -0.707 43.377 45.100 -1.694 0.000 0.962 345 G HN 0.246 nan 8.290 nan 0.000 0.486 346 N N -0.628 117.741 118.700 -0.550 0.000 2.493 346 N HA 0.636 5.379 4.740 0.003 0.000 0.275 346 N C -0.326 175.098 175.510 -0.145 0.000 1.186 346 N CA -0.352 52.562 53.050 -0.227 0.000 0.978 346 N CB 1.653 40.070 38.487 -0.117 0.000 1.184 346 N HN 0.441 nan 8.380 nan 0.000 0.487 347 M N 1.023 120.594 119.600 -0.048 0.000 2.393 347 M HA 0.525 5.007 4.480 0.003 0.000 0.299 347 M C -2.028 174.270 176.300 -0.003 0.000 1.103 347 M CA -0.765 54.535 55.300 0.001 0.000 0.910 347 M CB 1.643 34.218 32.600 -0.042 0.000 1.659 347 M HN 0.175 nan 8.290 nan 0.000 0.445 348 V N 5.201 125.150 119.914 0.058 0.000 2.483 348 V HA 0.597 4.719 4.120 0.003 0.000 0.297 348 V C -0.883 175.275 176.094 0.106 0.000 1.027 348 V CA -0.892 61.416 62.300 0.014 0.000 0.855 348 V CB 1.781 33.632 31.823 0.047 0.000 0.995 348 V HN 0.693 nan 8.190 nan 0.000 0.424 349 V N 4.184 124.137 119.914 0.065 0.000 2.406 349 V HA 0.323 4.445 4.120 0.003 0.000 0.272 349 V C 0.270 176.408 176.094 0.073 0.000 1.043 349 V CA -0.497 61.812 62.300 0.015 0.000 0.915 349 V CB 1.420 33.232 31.823 -0.019 0.000 0.988 349 V HN 0.944 nan 8.190 nan 0.000 0.466 350 N N 3.523 122.203 118.700 -0.034 0.000 2.524 350 N HA 0.527 5.269 4.740 0.003 0.000 0.283 350 N C -1.270 174.085 175.510 -0.257 0.000 1.142 350 N CA -0.107 53.002 53.050 0.099 0.000 0.984 350 N CB 0.652 39.166 38.487 0.045 0.000 1.155 350 N HN 0.410 nan 8.380 nan 0.000 0.467 351 F N 0.151 120.273 119.950 0.286 0.000 2.551 351 F HA 0.502 5.030 4.527 0.002 0.000 0.316 351 F C 0.788 176.797 175.800 0.348 0.000 1.089 351 F CA -0.937 57.248 58.000 0.309 0.000 0.915 351 F CB 2.509 41.714 39.000 0.341 0.000 1.186 351 F HN 0.528 nan 8.300 nan 0.000 0.456 352 G N 3.236 112.317 108.800 0.469 0.000 3.039 352 G HA2 0.542 4.504 3.960 0.003 0.000 0.329 352 G HA3 0.542 4.504 3.960 0.003 0.000 0.329 352 G C -3.091 171.984 174.900 0.292 0.000 1.361 352 G CA -1.665 43.710 45.100 0.458 0.000 1.088 352 G HN 0.192 nan 8.290 nan 0.000 0.501 353 P HA 0.006 nan 4.420 nan 0.000 0.267 353 P C 0.385 177.522 177.300 -0.271 0.000 1.200 353 P CA 0.147 62.847 63.100 -0.667 0.000 0.772 353 P CB 0.667 31.483 31.700 -1.474 0.000 0.855 354 Q N 1.285 120.828 119.800 -0.428 0.000 2.474 354 Q HA 0.112 4.454 4.340 0.003 0.000 0.256 354 Q C 1.570 177.488 176.000 -0.137 0.000 1.048 354 Q CA 0.047 55.522 55.803 -0.547 0.000 0.922 354 Q CB 0.186 28.616 28.738 -0.514 0.000 1.288 354 Q HN 0.470 nan 8.270 nan 0.000 0.484 355 A N 2.266 124.970 122.820 -0.193 0.000 1.986 355 A HA -0.255 4.067 4.320 0.003 0.000 0.220 355 A C 1.380 178.870 177.584 -0.158 0.000 1.171 355 A CA 2.194 54.169 52.037 -0.103 0.000 0.640 355 A CB -0.546 18.358 19.000 -0.160 0.000 0.811 355 A HN 0.907 nan 8.150 nan 0.000 0.451 356 D N -2.536 117.773 120.400 -0.151 0.000 2.355 356 D HA 0.269 4.911 4.640 0.003 0.000 0.218 356 D C 1.190 177.461 176.300 -0.047 0.000 1.004 356 D CA 1.048 54.971 54.000 -0.127 0.000 0.880 356 D CB -0.571 40.166 40.800 -0.105 0.000 0.911 356 D HN 0.922 nan 8.370 nan 0.000 0.528 357 G N -0.160 108.649 108.800 0.015 0.000 2.159 357 G HA2 -0.225 3.737 3.960 0.003 0.000 0.227 357 G HA3 -0.225 3.737 3.960 0.003 0.000 0.227 357 G C -0.237 174.728 174.900 0.108 0.000 0.986 357 G CA 0.124 45.284 45.100 0.100 0.000 0.651 357 G HN 0.544 nan 8.290 nan 0.000 0.523 358 D N -0.765 119.580 120.400 -0.091 0.000 2.494 358 D HA 0.748 5.391 4.640 0.003 0.000 0.259 358 D C -0.250 175.820 176.300 -0.382 0.000 1.109 358 D CA -0.680 53.264 54.000 -0.094 0.000 1.040 358 D CB 0.834 41.622 40.800 -0.021 0.000 1.175 358 D HN -0.043 nan 8.370 nan 0.000 0.584 359 F N 0.405 120.227 119.950 -0.214 0.000 2.480 359 F HA 0.373 4.901 4.527 0.003 0.000 0.329 359 F C 0.933 176.664 175.800 -0.115 0.000 1.091 359 F CA -1.052 56.825 58.000 -0.205 0.000 0.972 359 F CB 1.258 40.105 39.000 -0.256 0.000 1.150 359 F HN 0.166 nan 8.300 nan 0.000 0.467 360 R N 3.613 124.161 120.500 0.080 0.000 2.811 360 R HA 0.136 4.479 4.340 0.003 0.000 0.265 360 R C -2.170 174.136 176.300 0.011 0.000 1.026 360 R CA -0.954 55.148 56.100 0.003 0.000 1.142 360 R CB -0.175 30.060 30.300 -0.108 0.000 1.027 360 R HN 0.303 nan 8.270 nan 0.000 0.465 361 P HA -0.097 nan 4.420 nan 0.000 0.221 361 P C 0.238 177.548 177.300 0.017 0.000 1.150 361 P CA 1.151 64.254 63.100 0.006 0.000 0.800 361 P CB 0.199 31.900 31.700 0.001 0.000 0.787 362 E N 0.548 120.743 120.200 -0.009 0.000 2.153 362 E HA -0.162 4.190 4.350 0.003 0.000 0.194 362 E C 2.052 178.726 176.600 0.122 0.000 0.988 362 E CA 1.139 57.579 56.400 0.067 0.000 0.811 362 E CB -0.547 29.232 29.700 0.132 0.000 0.746 362 E HN 0.447 nan 8.360 nan 0.000 0.466 363 E N 0.564 120.835 120.200 0.119 0.000 2.076 363 E HA -0.083 4.269 4.350 0.003 0.000 0.190 363 E C 1.847 178.578 176.600 0.218 0.000 0.979 363 E CA 0.652 57.210 56.400 0.264 0.000 0.807 363 E CB 0.042 30.004 29.700 0.436 0.000 0.761 363 E HN 0.140 nan 8.360 nan 0.000 0.454 364 K N 0.695 121.147 120.400 0.086 0.000 2.032 364 K HA -0.155 4.167 4.320 0.003 0.000 0.209 364 K C 2.217 178.831 176.600 0.024 0.000 1.048 364 K CA 1.225 57.508 56.287 -0.006 0.000 0.927 364 K CB -0.178 32.312 32.500 -0.018 0.000 0.712 364 K HN 0.037 nan 8.250 nan 0.000 0.441 365 A N 1.266 124.115 122.820 0.048 0.000 1.902 365 A HA -0.212 4.110 4.320 0.003 0.000 0.217 365 A C 2.137 179.760 177.584 0.065 0.000 1.181 365 A CA 1.655 53.721 52.037 0.049 0.000 0.623 365 A CB -0.428 18.601 19.000 0.048 0.000 0.818 365 A HN 0.264 nan 8.150 nan 0.000 0.443 366 M N 0.355 120.011 119.600 0.094 0.000 2.059 366 M HA -0.042 4.440 4.480 0.003 0.000 0.259 366 M C 2.212 178.585 176.300 0.123 0.000 1.072 366 M CA 1.975 57.332 55.300 0.096 0.000 1.117 366 M CB -0.790 31.859 32.600 0.082 0.000 1.320 366 M HN 0.366 nan 8.290 nan 0.000 0.408 367 A N -1.106 121.821 122.820 0.178 0.000 1.917 367 A HA -0.214 4.108 4.320 0.003 0.000 0.219 367 A C 2.241 179.852 177.584 0.044 0.000 1.182 367 A CA 2.596 54.698 52.037 0.108 0.000 0.633 367 A CB -1.570 17.385 19.000 -0.075 0.000 0.819 367 A HN 0.622 nan 8.150 nan 0.000 0.448 368 T N 0.047 114.617 114.554 0.027 0.000 2.708 368 T HA 0.011 4.363 4.350 0.003 0.000 0.266 368 T C 2.234 176.970 174.700 0.061 0.000 1.037 368 T CA 1.641 63.757 62.100 0.027 0.000 1.146 368 T CB -0.459 68.418 68.868 0.014 0.000 0.865 368 T HN 0.621 nan 8.240 nan 0.000 0.435 369 A N 0.973 123.837 122.820 0.073 0.000 1.930 369 A HA 0.016 4.338 4.320 0.003 0.000 0.217 369 A C 2.285 179.952 177.584 0.138 0.000 1.175 369 A CA 1.084 53.179 52.037 0.098 0.000 0.627 369 A CB -0.729 18.318 19.000 0.078 0.000 0.815 369 A HN 0.520 nan 8.150 nan 0.000 0.443 370 I N -0.401 120.240 120.570 0.117 0.000 2.252 370 I HA -0.193 3.979 4.170 0.003 0.000 0.245 370 I C 2.727 178.961 176.117 0.194 0.000 1.102 370 I CA 1.093 62.481 61.300 0.146 0.000 1.385 370 I CB -0.702 37.360 38.000 0.103 0.000 1.064 370 I HN 0.404 nan 8.210 nan 0.000 0.414 371 G N 0.947 109.825 108.800 0.131 0.000 2.446 371 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 371 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 371 G C 1.747 176.717 174.900 0.117 0.000 1.168 371 G CA 0.640 45.806 45.100 0.110 0.000 0.771 371 G HN 0.300 nan 8.290 nan 0.000 0.551 372 K N -0.869 119.602 120.400 0.119 0.000 2.032 372 K HA -0.152 4.170 4.320 0.003 0.000 0.209 372 K C 2.157 178.838 176.600 0.135 0.000 1.048 372 K CA 1.317 57.663 56.287 0.099 0.000 0.927 372 K CB -0.300 32.261 32.500 0.102 0.000 0.712 372 K HN 0.471 nan 8.250 nan 0.000 0.441 373 W N 1.403 122.745 121.300 0.069 0.000 2.355 373 W HA -0.204 4.458 4.660 0.003 0.000 0.309 373 W C 2.012 178.604 176.519 0.121 0.000 1.206 373 W CA 1.318 58.750 57.345 0.144 0.000 1.284 373 W CB 0.001 29.547 29.460 0.144 0.000 1.145 373 W HN -0.039 nan 8.180 nan 0.000 0.502 374 M N 0.194 119.996 119.600 0.338 0.000 2.159 374 M HA -0.196 4.286 4.480 0.003 0.000 0.263 374 M C 1.795 178.100 176.300 0.008 0.000 1.063 374 M CA 1.786 57.186 55.300 0.168 0.000 1.110 374 M CB -2.091 30.636 32.600 0.210 0.000 1.374 374 M HN 0.179 nan 8.290 nan 0.000 0.411 375 N N 0.490 119.190 118.700 0.001 0.000 2.149 375 N HA -0.160 4.582 4.740 0.003 0.000 0.188 375 N C 1.792 177.178 175.510 -0.206 0.000 1.019 375 N CA 1.532 54.545 53.050 -0.061 0.000 0.857 375 N CB -0.012 38.445 38.487 -0.049 0.000 0.997 375 N HN 0.291 nan 8.380 nan 0.000 0.426 376 R N -1.965 118.304 120.500 -0.385 0.000 2.100 376 R HA 0.040 4.382 4.340 0.003 0.000 0.220 376 R C 0.741 176.465 176.300 -0.960 0.000 1.091 376 R CA 1.072 56.720 56.100 -0.753 0.000 0.986 376 R CB 0.089 29.727 30.300 -1.103 0.000 0.888 376 R HN 0.354 nan 8.270 nan 0.000 0.444 377 Y N -2.212 117.697 120.300 -0.652 0.000 2.527 377 Y HA 0.310 4.862 4.550 0.003 0.000 0.247 377 Y C 1.706 177.265 175.900 -0.568 0.000 1.138 377 Y CA -0.185 57.439 58.100 -0.793 0.000 1.228 377 Y CB 0.502 37.986 38.460 -1.627 0.000 1.252 377 Y HN 0.065 nan 8.280 nan 0.000 0.531 378 G N 0.392 109.029 108.800 -0.271 0.000 2.527 378 G HA2 -0.269 3.693 3.960 0.003 0.000 0.219 378 G HA3 -0.269 3.693 3.960 0.003 0.000 0.219 378 G C 1.709 176.467 174.900 -0.236 0.000 1.117 378 G CA 0.759 45.692 45.100 -0.278 0.000 0.759 378 G HN 0.308 nan 8.290 nan 0.000 0.556 379 K N 0.349 120.639 120.400 -0.182 0.000 2.209 379 K HA 0.050 4.372 4.320 0.003 0.000 0.204 379 K C 2.470 178.766 176.600 -0.507 0.000 1.048 379 K CA 0.974 57.138 56.287 -0.205 0.000 0.940 379 K CB -0.142 32.253 32.500 -0.175 0.000 0.729 379 K HN 0.254 nan 8.250 nan 0.000 0.451 380 A N -0.061 122.375 122.820 -0.640 0.000 2.238 380 A HA 0.069 4.391 4.320 0.003 0.000 0.208 380 A C 1.481 178.930 177.584 -0.226 0.000 1.177 380 A CA 0.417 52.032 52.037 -0.703 0.000 0.804 380 A CB 0.238 18.974 19.000 -0.440 0.000 0.823 380 A HN 0.118 nan 8.150 nan 0.000 0.482 381 V N -2.147 117.631 119.914 -0.228 0.000 3.001 381 V HA 0.104 4.226 4.120 0.003 0.000 0.228 381 V C 0.367 176.371 176.094 -0.150 0.000 1.204 381 V CA -0.114 62.068 62.300 -0.197 0.000 1.247 381 V CB -0.867 30.767 31.823 -0.314 0.000 1.093 381 V HN 0.412 nan 8.190 nan 0.000 0.504 382 Y N 1.137 121.439 120.300 0.002 0.000 2.721 382 Y HA 0.384 4.936 4.550 0.003 0.000 0.329 382 Y C 1.197 177.107 175.900 0.016 0.000 1.211 382 Y CA 0.046 58.149 58.100 0.006 0.000 1.512 382 Y CB -0.569 37.889 38.460 -0.003 0.000 1.249 382 Y HN 0.412 nan 8.280 nan 0.000 0.549 383 A N 0.784 123.714 122.820 0.184 0.000 2.847 383 A HA -0.255 4.067 4.320 0.003 0.000 0.263 383 A C 0.324 177.980 177.584 0.120 0.000 1.391 383 A CA 0.671 52.783 52.037 0.126 0.000 0.866 383 A CB -2.185 16.886 19.000 0.117 0.000 1.057 383 A HN 0.663 nan 8.150 nan 0.000 0.673 384 C N -0.524 118.842 119.300 0.109 0.000 2.354 384 C HA 0.918 5.380 4.460 0.003 0.000 0.381 384 C C 0.498 175.556 174.990 0.114 0.000 1.240 384 C CA -0.025 59.069 59.018 0.126 0.000 2.089 384 C CB 1.535 29.354 27.740 0.132 0.000 2.234 384 C HN 0.753 nan 8.230 nan 0.000 0.544 385 D N -2.294 118.192 120.400 0.142 0.000 2.692 385 D HA 0.188 4.830 4.640 0.003 0.000 0.290 385 D C -1.497 174.937 176.300 0.224 0.000 1.281 385 D CA -0.454 53.643 54.000 0.163 0.000 0.804 385 D CB 0.788 41.681 40.800 0.154 0.000 1.331 385 D HN 0.469 nan 8.370 nan 0.000 0.432 386 Y N 1.272 121.642 120.300 0.117 0.000 2.810 386 Y HA 0.267 4.819 4.550 0.003 0.000 0.332 386 Y C 0.804 176.781 175.900 0.128 0.000 1.243 386 Y CA 0.807 58.987 58.100 0.135 0.000 1.537 386 Y CB 0.717 39.254 38.460 0.128 0.000 1.265 386 Y HN 0.361 nan 8.280 nan 0.000 0.572 387 A N 4.329 126.961 122.820 -0.314 0.000 2.147 387 A HA 0.321 4.644 4.320 0.003 0.000 0.211 387 A C 1.813 179.161 177.584 -0.394 0.000 1.160 387 A CA 0.579 52.437 52.037 -0.298 0.000 0.781 387 A CB -0.902 17.934 19.000 -0.272 0.000 0.842 387 A HN 1.808 nan 8.150 nan 0.000 0.475 388 G N -1.863 106.254 108.800 -1.138 0.000 2.148 388 G HA2 -0.246 3.716 3.960 0.003 0.000 0.254 388 G HA3 -0.246 3.716 3.960 0.003 0.000 0.254 388 G C -0.114 174.690 174.900 -0.159 0.000 0.981 388 G CA 0.340 45.044 45.100 -0.660 0.000 0.670 388 G HN 0.284 nan 8.290 nan 0.000 0.528 389 F N 1.324 121.015 119.950 -0.433 0.000 2.397 389 F HA 0.497 5.027 4.527 0.004 0.000 0.331 389 F C 1.059 176.799 175.800 -0.100 0.000 1.090 389 F CA -1.454 56.327 58.000 -0.366 0.000 1.065 389 F CB 0.857 39.275 39.000 -0.972 0.000 1.184 389 F HN 0.109 nan 8.300 nan 0.000 0.499 390 E N 1.317 121.584 120.200 0.112 0.000 2.452 390 E HA -0.031 4.321 4.350 0.003 0.000 0.261 390 E C -0.292 176.444 176.600 0.226 0.000 0.987 390 E CA -0.184 56.303 56.400 0.145 0.000 0.926 390 E CB 0.482 30.231 29.700 0.081 0.000 0.934 390 E HN 0.218 nan 8.360 nan 0.000 0.452 391 K N 3.203 123.682 120.400 0.133 0.000 2.451 391 K HA -0.055 4.267 4.320 0.003 0.000 0.280 391 K C -0.579 175.935 176.600 -0.144 0.000 1.020 391 K CA 0.487 56.776 56.287 0.004 0.000 1.008 391 K CB 0.466 32.940 32.500 -0.044 0.000 0.917 391 K HN 0.247 nan 8.250 nan 0.000 0.478 392 Q N 2.737 122.272 119.800 -0.441 0.000 2.351 392 Q HA 0.208 4.550 4.340 0.003 0.000 0.273 392 Q C -0.145 175.343 176.000 -0.854 0.000 1.077 392 Q CA -0.641 54.784 55.803 -0.629 0.000 0.843 392 Q CB 1.603 29.839 28.738 -0.837 0.000 1.367 392 Q HN 0.619 nan 8.270 nan 0.000 0.449 393 D N 0.533 120.597 120.400 -0.560 0.000 2.312 393 D HA -0.091 4.551 4.640 0.003 0.000 0.211 393 D C 1.505 177.609 176.300 -0.326 0.000 0.964 393 D CA 0.713 54.492 54.000 -0.368 0.000 0.877 393 D CB 0.202 40.908 40.800 -0.158 0.000 0.924 393 D HN 0.648 nan 8.370 nan 0.000 0.515 394 W N 0.870 122.073 121.300 -0.162 0.000 2.678 394 W HA 0.298 4.960 4.660 0.003 0.000 0.256 394 W C 0.649 177.040 176.519 -0.213 0.000 1.280 394 W CA 0.426 57.673 57.345 -0.163 0.000 1.345 394 W CB -0.062 29.311 29.460 -0.145 0.000 1.118 394 W HN -0.044 nan 8.180 nan 0.000 0.629 395 G N 0.375 108.952 108.800 -0.372 0.000 2.491 395 G HA2 0.234 4.196 3.960 0.003 0.000 0.183 395 G HA3 0.234 4.196 3.960 0.003 0.000 0.183 395 G C -2.071 172.319 174.900 -0.850 0.000 1.221 395 G CA -0.960 43.919 45.100 -0.368 0.000 0.996 395 G HN 0.098 nan 8.290 nan 0.000 0.474 396 Y N -0.614 119.673 120.300 -0.021 0.000 2.536 396 Y HA 0.758 5.310 4.550 0.003 0.000 0.347 396 Y C -0.703 175.207 175.900 0.016 0.000 1.000 396 Y CA -0.866 57.188 58.100 -0.077 0.000 1.051 396 Y CB 1.905 40.397 38.460 0.054 0.000 1.259 396 Y HN 0.538 nan 8.280 nan 0.000 0.468 397 Y N 0.323 120.789 120.300 0.276 0.000 2.387 397 Y HA 0.621 5.173 4.550 0.004 0.000 0.330 397 Y C 0.435 176.442 175.900 0.179 0.000 1.133 397 Y CA -0.831 57.384 58.100 0.191 0.000 1.152 397 Y CB 2.023 40.475 38.460 -0.013 0.000 1.215 397 Y HN 0.592 nan 8.280 nan 0.000 0.466 398 T N -0.138 114.623 114.554 0.345 0.000 2.906 398 T HA 0.612 4.964 4.350 0.003 0.000 0.295 398 T C -1.153 173.686 174.700 0.231 0.000 1.075 398 T CA -1.241 61.024 62.100 0.275 0.000 1.005 398 T CB 2.088 71.116 68.868 0.267 0.000 1.136 398 T HN 0.696 nan 8.240 nan 0.000 0.498 399 R N 0.841 121.443 120.500 0.171 0.000 2.393 399 R HA 0.638 4.980 4.340 0.003 0.000 0.315 399 R C 0.532 176.938 176.300 0.176 0.000 0.952 399 R CA -0.503 55.656 56.100 0.098 0.000 0.842 399 R CB 0.995 31.314 30.300 0.033 0.000 1.163 399 R HN 0.995 nan 8.270 nan 0.000 0.450 400 G N 1.752 110.669 108.800 0.195 0.000 2.588 400 G HA2 0.054 4.016 3.960 0.003 0.000 0.281 400 G HA3 0.054 4.016 3.960 0.003 0.000 0.281 400 G C 0.140 175.118 174.900 0.130 0.000 1.236 400 G CA -0.512 44.739 45.100 0.252 0.000 0.969 400 G HN 0.693 nan 8.290 nan 0.000 0.504 401 K N -0.843 119.631 120.400 0.124 0.000 2.211 401 K HA -0.041 4.281 4.320 0.003 0.000 0.203 401 K C 0.969 177.606 176.600 0.062 0.000 1.050 401 K CA 0.981 57.320 56.287 0.087 0.000 0.945 401 K CB -0.045 32.505 32.500 0.082 0.000 0.732 401 K HN 0.498 nan 8.250 nan 0.000 0.451 402 N N 1.232 119.965 118.700 0.054 0.000 2.451 402 N HA 0.031 4.773 4.740 0.003 0.000 0.264 402 N C -1.183 174.330 175.510 0.005 0.000 1.167 402 N CA -0.030 53.038 53.050 0.030 0.000 0.898 402 N CB 0.928 39.432 38.487 0.029 0.000 1.176 402 N HN 0.028 nan 8.380 nan 0.000 0.507 403 D N -0.151 120.251 120.400 0.004 0.000 3.059 403 D HA -0.171 4.471 4.640 0.003 0.000 0.220 403 D C -0.640 175.608 176.300 -0.087 0.000 1.169 403 D CA 1.073 55.059 54.000 -0.022 0.000 0.902 403 D CB -1.225 39.572 40.800 -0.006 0.000 1.116 403 D HN 0.474 nan 8.370 nan 0.000 0.417 404 E N -0.169 119.948 120.200 -0.137 0.000 2.452 404 E HA 0.271 4.623 4.350 0.003 0.000 0.261 404 E C 0.199 176.536 176.600 -0.439 0.000 0.987 404 E CA 0.107 56.301 56.400 -0.344 0.000 0.926 404 E CB 0.871 30.264 29.700 -0.511 0.000 0.934 404 E HN -0.013 nan 8.360 nan 0.000 0.452 405 V N 4.261 123.895 119.914 -0.466 0.000 2.378 405 V HA 0.231 4.354 4.120 0.003 0.000 0.288 405 V C -1.021 174.840 176.094 -0.389 0.000 1.016 405 V CA -0.773 61.291 62.300 -0.394 0.000 0.840 405 V CB 0.161 31.720 31.823 -0.440 0.000 0.994 405 V HN 0.547 nan 8.190 nan 0.000 0.431 406 Y N 4.418 124.731 120.300 0.022 0.000 2.320 406 Y HA 0.607 5.159 4.550 0.004 0.000 0.334 406 Y C 0.433 176.396 175.900 0.106 0.000 1.055 406 Y CA -0.783 57.348 58.100 0.053 0.000 1.143 406 Y CB 1.430 39.929 38.460 0.065 0.000 1.193 406 Y HN 0.498 nan 8.280 nan 0.000 0.477 407 M N 4.159 123.860 119.600 0.167 0.000 2.080 407 M HA 0.428 4.910 4.480 0.003 0.000 0.350 407 M C -1.141 175.174 176.300 0.024 0.000 1.173 407 M CA -0.665 54.656 55.300 0.035 0.000 1.052 407 M CB 0.822 33.211 32.600 -0.353 0.000 1.577 407 M HN 0.277 nan 8.290 nan 0.000 0.455 408 V N 4.658 124.679 119.914 0.178 0.000 2.328 408 V HA 0.330 4.452 4.120 0.003 0.000 0.278 408 V C -0.063 176.075 176.094 0.073 0.000 1.021 408 V CA -0.859 61.499 62.300 0.096 0.000 0.838 408 V CB 1.161 33.181 31.823 0.327 0.000 0.999 408 V HN 0.593 nan 8.190 nan 0.000 0.447 409 V N 5.696 125.369 119.914 -0.402 0.000 2.364 409 V HA 0.348 4.470 4.120 0.003 0.000 0.272 409 V C 0.291 176.100 176.094 -0.475 0.000 1.036 409 V CA 0.190 62.230 62.300 -0.435 0.000 0.880 409 V CB 0.784 31.993 31.823 -1.023 0.000 0.991 409 V HN 0.814 nan 8.190 nan 0.000 0.460 410 F N 1.645 121.532 119.950 -0.104 0.000 2.694 410 F HA 0.310 4.839 4.527 0.003 0.000 0.292 410 F C 1.088 176.857 175.800 -0.052 0.000 1.121 410 F CA -0.003 57.956 58.000 -0.069 0.000 1.352 410 F CB 0.624 39.600 39.000 -0.039 0.000 1.107 410 F HN 0.433 nan 8.300 nan 0.000 0.597 411 N N 1.313 120.085 118.700 0.119 0.000 2.623 411 N HA 0.123 4.865 4.740 0.003 0.000 0.256 411 N C -0.964 174.571 175.510 0.042 0.000 1.045 411 N CA -0.263 52.827 53.050 0.068 0.000 0.863 411 N CB 1.391 39.908 38.487 0.050 0.000 1.182 411 N HN 0.033 nan 8.380 nan 0.000 0.523 412 Q N 3.173 122.965 119.800 -0.013 0.000 2.281 412 Q HA 0.206 4.548 4.340 0.003 0.000 0.267 412 Q C -2.177 173.746 176.000 -0.129 0.000 1.053 412 Q CA -1.001 54.777 55.803 -0.042 0.000 0.905 412 Q CB 0.532 29.236 28.738 -0.056 0.000 1.195 412 Q HN 0.327 nan 8.270 nan 0.000 0.398 413 P HA -0.056 nan 4.420 nan 0.000 0.271 413 P C -0.482 176.770 177.300 -0.080 0.000 1.226 413 P CA 0.186 63.276 63.100 -0.017 0.000 0.765 413 P CB 0.492 32.232 31.700 0.067 0.000 0.835 414 Y N 1.293 121.623 120.300 0.050 0.000 2.384 414 Y HA -0.221 4.331 4.550 0.003 0.000 0.289 414 Y C 2.715 178.636 175.900 0.034 0.000 1.152 414 Y CA 1.980 60.102 58.100 0.038 0.000 1.258 414 Y CB -0.787 37.691 38.460 0.031 0.000 0.979 414 Y HN 0.417 nan 8.280 nan 0.000 0.549 415 S N -0.351 115.445 115.700 0.159 0.000 2.474 415 S HA -0.191 4.281 4.470 0.003 0.000 0.235 415 S C 0.878 175.520 174.600 0.071 0.000 0.997 415 S CA 0.997 59.261 58.200 0.107 0.000 0.949 415 S CB -0.401 62.856 63.200 0.095 0.000 0.766 415 S HN 0.617 nan 8.310 nan 0.000 0.517 416 E N -0.763 119.467 120.200 0.050 0.000 3.286 416 E HA -0.195 4.157 4.350 0.003 0.000 0.292 416 E C -0.238 176.371 176.600 0.014 0.000 0.928 416 E CA 0.634 57.047 56.400 0.022 0.000 0.982 416 E CB -1.336 28.378 29.700 0.023 0.000 1.500 416 E HN 0.627 nan 8.360 nan 0.000 0.441 417 R N 0.138 120.654 120.500 0.026 0.000 2.575 417 R HA 0.537 4.879 4.340 0.003 0.000 0.293 417 R C -0.832 175.481 176.300 0.021 0.000 0.983 417 R CA -0.587 55.527 56.100 0.024 0.000 0.887 417 R CB 1.330 31.662 30.300 0.053 0.000 1.184 417 R HN -0.071 nan 8.270 nan 0.000 0.445 418 L N 4.802 125.992 121.223 -0.055 0.000 2.277 418 L HA 0.465 4.807 4.340 0.003 0.000 0.284 418 L C -0.052 176.861 176.870 0.072 0.000 1.028 418 L CA -0.492 54.237 54.840 -0.185 0.000 0.835 418 L CB 1.082 42.720 42.059 -0.701 0.000 1.215 418 L HN 0.481 nan 8.230 nan 0.000 0.425 419 I N 3.755 124.530 120.570 0.342 0.000 2.598 419 I HA 0.037 4.209 4.170 0.003 0.000 0.284 419 I C -0.171 176.282 176.117 0.560 0.000 1.140 419 I CA 0.123 61.649 61.300 0.376 0.000 1.420 419 I CB 0.825 39.008 38.000 0.304 0.000 1.387 419 I HN 0.261 nan 8.210 nan 0.000 0.553 420 V N 6.490 126.683 119.914 0.465 0.000 2.376 420 V HA 0.368 4.490 4.120 0.003 0.000 0.287 420 V C 0.395 176.769 176.094 0.466 0.000 1.015 420 V CA -0.716 61.937 62.300 0.588 0.000 0.834 420 V CB 1.198 33.341 31.823 0.533 0.000 1.001 420 V HN 0.776 nan 8.190 nan 0.000 0.428 421 K N 1.975 122.610 120.400 0.392 0.000 2.263 421 K HA 0.702 5.024 4.320 0.003 0.000 0.272 421 K C 0.262 176.877 176.600 0.025 0.000 1.033 421 K CA -0.296 56.105 56.287 0.191 0.000 0.884 421 K CB 1.021 33.593 32.500 0.120 0.000 1.107 421 K HN 0.842 nan 8.250 nan 0.000 0.460 422 T N 0.772 115.288 114.554 -0.063 0.000 2.922 422 T HA 0.648 5.000 4.350 0.003 0.000 0.285 422 T C -2.367 172.074 174.700 -0.432 0.000 1.005 422 T CA -1.951 59.894 62.100 -0.426 0.000 1.061 422 T CB 1.140 69.921 68.868 -0.145 0.000 1.007 422 T HN 0.368 nan 8.240 nan 0.000 0.502 423 P HA 0.340 nan 4.420 nan 0.000 0.272 423 P C -0.146 177.028 177.300 -0.209 0.000 1.230 423 P CA -0.362 62.523 63.100 -0.358 0.000 0.788 423 P CB -0.012 31.460 31.700 -0.379 0.000 0.949 424 K N 1.102 121.426 120.400 -0.127 0.000 2.472 424 K HA 0.374 4.696 4.320 0.003 0.000 0.280 424 K C 1.317 177.877 176.600 -0.066 0.000 1.028 424 K CA 0.324 56.565 56.287 -0.077 0.000 1.045 424 K CB -1.509 30.960 32.500 -0.051 0.000 0.902 424 K HN 0.955 nan 8.250 nan 0.000 0.478 425 G N 0.492 109.266 108.800 -0.044 0.000 2.213 425 G HA2 -0.147 3.815 3.960 0.003 0.000 0.236 425 G HA3 -0.147 3.815 3.960 0.003 0.000 0.236 425 G C 0.075 174.963 174.900 -0.021 0.000 0.991 425 G CA 0.126 45.210 45.100 -0.027 0.000 0.629 425 G HN 0.719 nan 8.290 nan 0.000 0.517 426 I N 2.496 123.041 120.570 -0.042 0.000 2.377 426 I HA 0.554 4.726 4.170 0.003 0.000 0.293 426 I C 0.795 176.938 176.117 0.044 0.000 0.987 426 I CA -0.084 61.203 61.300 -0.022 0.000 1.185 426 I CB 1.049 38.992 38.000 -0.095 0.000 1.341 426 I HN 0.311 nan 8.210 nan 0.000 0.455 427 T N 2.881 117.477 114.554 0.070 0.000 2.924 427 T HA 0.733 5.085 4.350 0.003 0.000 0.291 427 T C -0.426 174.273 174.700 -0.002 0.000 1.045 427 T CA -0.759 61.417 62.100 0.128 0.000 1.015 427 T CB 2.187 71.134 68.868 0.131 0.000 1.103 427 T HN 0.158 nan 8.240 nan 0.000 0.496 428 V N 2.307 122.092 119.914 -0.216 0.000 2.347 428 V HA 0.310 4.432 4.120 0.003 0.000 0.280 428 V C 0.965 176.928 176.094 -0.219 0.000 1.021 428 V CA -0.401 61.684 62.300 -0.357 0.000 0.847 428 V CB 0.956 32.310 31.823 -0.782 0.000 0.990 428 V HN 1.041 nan 8.190 nan 0.000 0.444 429 E N 3.054 123.187 120.200 -0.111 0.000 2.190 429 E HA 0.114 4.466 4.350 0.003 0.000 0.191 429 E C 0.561 177.127 176.600 -0.058 0.000 0.978 429 E CA 0.474 56.840 56.400 -0.056 0.000 0.839 429 E CB 0.674 30.354 29.700 -0.033 0.000 0.787 429 E HN 0.572 nan 8.360 nan 0.000 0.473 430 K N -0.628 119.726 120.400 -0.078 0.000 2.587 430 K HA 0.526 4.849 4.320 0.003 0.000 0.276 430 K C -2.104 174.452 176.600 -0.073 0.000 0.956 430 K CA -0.443 55.808 56.287 -0.059 0.000 0.857 430 K CB 2.095 34.570 32.500 -0.041 0.000 1.431 430 K HN -0.007 nan 8.250 nan 0.000 0.420 431 A N 1.627 124.413 122.820 -0.057 0.000 2.393 431 A HA 0.757 5.079 4.320 0.003 0.000 0.306 431 A C -1.289 176.276 177.584 -0.032 0.000 1.050 431 A CA -0.549 51.457 52.037 -0.052 0.000 0.724 431 A CB 1.936 20.901 19.000 -0.058 0.000 1.248 431 A HN 0.512 nan 8.150 nan 0.000 0.424 432 T N 2.095 116.638 114.554 -0.019 0.000 2.921 432 T HA 0.418 4.770 4.350 0.003 0.000 0.297 432 T C -0.805 173.905 174.700 0.017 0.000 1.013 432 T CA -0.415 61.683 62.100 -0.005 0.000 0.990 432 T CB 1.238 70.105 68.868 -0.002 0.000 1.023 432 T HN 0.643 nan 8.240 nan 0.000 0.447 433 L N 4.412 125.641 121.223 0.011 0.000 2.433 433 L HA 0.242 4.584 4.340 0.003 0.000 0.275 433 L C 1.222 178.117 176.870 0.042 0.000 1.128 433 L CA -0.130 54.728 54.840 0.030 0.000 0.875 433 L CB 0.040 42.093 42.059 -0.010 0.000 1.171 433 L HN 0.698 nan 8.230 nan 0.000 0.463 434 L N 4.121 125.397 121.223 0.089 0.000 1.990 434 L HA -0.218 4.124 4.340 0.003 0.000 0.213 434 L C 2.340 179.207 176.870 -0.005 0.000 1.072 434 L CA 2.634 57.518 54.840 0.072 0.000 0.755 434 L CB -0.739 41.390 42.059 0.117 0.000 0.889 434 L HN 0.951 nan 8.230 nan 0.000 0.432 435 T N -4.652 109.885 114.554 -0.029 0.000 2.746 435 T HA -0.169 4.183 4.350 0.003 0.000 0.267 435 T C 1.602 176.254 174.700 -0.080 0.000 1.039 435 T CA 1.797 63.826 62.100 -0.118 0.000 1.142 435 T CB -1.099 67.674 68.868 -0.159 0.000 0.866 435 T HN 0.575 nan 8.240 nan 0.000 0.444 436 T N -2.800 111.724 114.554 -0.049 0.000 2.990 436 T HA 0.497 4.849 4.350 0.003 0.000 0.250 436 T C 1.905 176.585 174.700 -0.033 0.000 1.041 436 T CA 0.652 62.725 62.100 -0.046 0.000 1.010 436 T CB -0.152 68.688 68.868 -0.046 0.000 1.003 436 T HN 0.953 nan 8.240 nan 0.000 0.499 437 G N 2.504 111.290 108.800 -0.022 0.000 2.148 437 G HA2 -0.287 3.675 3.960 0.003 0.000 0.254 437 G HA3 -0.287 3.675 3.960 0.003 0.000 0.254 437 G C -0.131 174.759 174.900 -0.017 0.000 0.981 437 G CA 0.351 45.442 45.100 -0.015 0.000 0.670 437 G HN 1.088 nan 8.290 nan 0.000 0.528 438 E N 0.602 120.789 120.200 -0.022 0.000 2.366 438 E HA 0.439 4.791 4.350 0.003 0.000 0.266 438 E C -0.365 176.223 176.600 -0.021 0.000 1.051 438 E CA -0.348 56.038 56.400 -0.024 0.000 0.884 438 E CB 0.896 30.576 29.700 -0.033 0.000 1.006 438 E HN 0.176 nan 8.360 nan 0.000 0.417 439 D N 2.687 123.075 120.400 -0.020 0.000 2.350 439 D HA 0.181 4.824 4.640 0.003 0.000 0.249 439 D C -0.672 175.615 176.300 -0.021 0.000 1.119 439 D CA -0.257 53.732 54.000 -0.019 0.000 0.886 439 D CB 0.636 41.427 40.800 -0.015 0.000 1.195 439 D HN 0.346 nan 8.370 nan 0.000 0.437 440 I N 3.048 123.604 120.570 -0.022 0.000 2.433 440 I HA 0.152 4.324 4.170 0.003 0.000 0.292 440 I C 0.187 176.293 176.117 -0.018 0.000 1.001 440 I CA -0.693 60.592 61.300 -0.024 0.000 1.119 440 I CB 1.724 39.706 38.000 -0.030 0.000 1.289 440 I HN 0.359 nan 8.210 nan 0.000 0.438 441 T N 5.574 120.122 114.554 -0.011 0.000 2.867 441 T HA 0.225 4.577 4.350 0.003 0.000 0.297 441 T C 0.194 174.902 174.700 0.014 0.000 0.989 441 T CA -0.135 61.968 62.100 0.004 0.000 1.159 441 T CB 0.480 69.353 68.868 0.009 0.000 0.928 441 T HN 0.280 nan 8.240 nan 0.000 0.538 442 V N 4.773 124.705 119.914 0.029 0.000 2.409 442 V HA 0.417 4.539 4.120 0.003 0.000 0.291 442 V C -0.027 176.144 176.094 0.129 0.000 1.020 442 V CA -0.800 61.538 62.300 0.064 0.000 0.848 442 V CB 1.659 33.485 31.823 0.005 0.000 0.990 442 V HN 0.687 nan 8.190 nan 0.000 0.430 443 V N 3.748 123.763 119.914 0.168 0.000 2.448 443 V HA 0.377 4.499 4.120 0.003 0.000 0.295 443 V C 0.165 176.368 176.094 0.182 0.000 1.025 443 V CA -0.758 61.629 62.300 0.145 0.000 0.859 443 V CB 1.824 33.697 31.823 0.083 0.000 0.988 443 V HN 0.913 nan 8.190 nan 0.000 0.431 444 E N 2.033 122.294 120.200 0.102 0.000 2.324 444 E HA 0.178 4.530 4.350 0.003 0.000 0.271 444 E C 0.762 177.303 176.600 -0.098 0.000 1.028 444 E CA 0.433 56.762 56.400 -0.118 0.000 0.890 444 E CB 1.064 30.696 29.700 -0.113 0.000 1.004 444 E HN 0.943 nan 8.360 nan 0.000 0.431 445 T N -0.366 114.100 114.554 -0.146 0.000 2.999 445 T HA 0.124 4.476 4.350 0.003 0.000 0.247 445 T C 0.814 175.469 174.700 -0.075 0.000 1.012 445 T CA 0.211 62.272 62.100 -0.065 0.000 1.048 445 T CB 0.793 69.652 68.868 -0.015 0.000 1.020 445 T HN 0.416 nan 8.240 nan 0.000 0.478 446 T N 0.033 114.513 114.554 -0.122 0.000 2.658 446 T HA 0.400 4.752 4.350 0.003 0.000 0.306 446 T C -1.706 172.912 174.700 -0.136 0.000 1.544 446 T CA -0.819 61.223 62.100 -0.097 0.000 0.991 446 T CB 0.929 69.765 68.868 -0.053 0.000 1.774 446 T HN -0.008 nan 8.240 nan 0.000 0.479 447 R N 2.048 122.493 120.500 -0.093 0.000 2.502 447 R HA 0.139 4.481 4.340 0.003 0.000 0.292 447 R C 0.516 176.757 176.300 -0.098 0.000 0.998 447 R CA 0.919 56.966 56.100 -0.089 0.000 1.056 447 R CB -1.546 28.721 30.300 -0.055 0.000 0.939 447 R HN 0.838 nan 8.270 nan 0.000 0.411 448 N N 0.900 119.531 118.700 -0.115 0.000 2.696 448 N HA -0.270 4.472 4.740 0.003 0.000 0.249 448 N C -0.655 174.813 175.510 -0.069 0.000 1.090 448 N CA 1.404 54.405 53.050 -0.082 0.000 0.716 448 N CB -0.422 38.032 38.487 -0.054 0.000 1.020 448 N HN 0.639 nan 8.380 nan 0.000 0.548 449 E N -0.341 119.740 120.200 -0.200 0.000 2.308 449 E HA 0.474 4.826 4.350 0.003 0.000 0.275 449 E C -1.414 175.016 176.600 -0.283 0.000 0.890 449 E CA -0.680 55.664 56.400 -0.093 0.000 0.754 449 E CB 1.190 30.877 29.700 -0.022 0.000 1.207 449 E HN 0.153 nan 8.360 nan 0.000 0.426 450 Y N 1.176 121.534 120.300 0.096 0.000 2.545 450 Y HA 0.432 4.984 4.550 0.003 0.000 0.348 450 Y C -0.139 175.818 175.900 0.095 0.000 1.002 450 Y CA -1.159 56.993 58.100 0.087 0.000 1.039 450 Y CB 1.864 40.380 38.460 0.094 0.000 1.271 450 Y HN 0.392 nan 8.280 nan 0.000 0.467 451 N N 0.956 119.794 118.700 0.230 0.000 2.425 451 N HA 0.416 5.159 4.740 0.003 0.000 0.268 451 N C -1.403 174.181 175.510 0.122 0.000 0.991 451 N CA -0.356 52.784 53.050 0.151 0.000 0.931 451 N CB 1.796 40.342 38.487 0.099 0.000 1.130 451 N HN 0.299 nan 8.380 nan 0.000 0.493 452 V N 1.926 121.877 119.914 0.062 0.000 2.370 452 V HA 0.273 4.396 4.120 0.003 0.000 0.279 452 V C 0.535 176.605 176.094 -0.039 0.000 1.029 452 V CA -0.629 61.666 62.300 -0.008 0.000 0.870 452 V CB 1.179 32.957 31.823 -0.074 0.000 0.984 452 V HN 0.576 nan 8.190 nan 0.000 0.451 453 S N 3.525 119.212 115.700 -0.021 0.000 2.572 453 S HA 0.293 4.765 4.470 0.003 0.000 0.279 453 S C 0.289 174.864 174.600 -0.042 0.000 1.341 453 S CA -0.544 57.642 58.200 -0.023 0.000 1.043 453 S CB 1.326 64.519 63.200 -0.013 0.000 0.887 453 S HN 0.801 nan 8.310 nan 0.000 0.516 454 V N 0.951 120.844 119.914 -0.035 0.000 3.185 454 V HA 0.356 4.478 4.120 0.003 0.000 0.305 454 V C -2.481 173.570 176.094 -0.072 0.000 1.090 454 V CA -1.964 60.318 62.300 -0.030 0.000 1.107 454 V CB -0.882 30.931 31.823 -0.016 0.000 1.061 454 V HN 0.571 nan 8.190 nan 0.000 0.480 455 P HA 0.098 nan 4.420 nan 0.000 0.268 455 P C 0.655 177.880 177.300 -0.126 0.000 1.208 455 P CA -0.175 62.826 63.100 -0.166 0.000 0.777 455 P CB 0.408 31.923 31.700 -0.308 0.000 0.875 456 K N 1.408 121.752 120.400 -0.093 0.000 2.103 456 K HA -0.130 4.192 4.320 0.003 0.000 0.207 456 K C 0.041 176.596 176.600 -0.074 0.000 1.048 456 K CA 1.557 57.803 56.287 -0.068 0.000 0.930 456 K CB 0.032 32.502 32.500 -0.051 0.000 0.716 456 K HN 0.376 nan 8.250 nan 0.000 0.444 457 K N 1.398 121.741 120.400 -0.096 0.000 2.221 457 K HA 0.138 4.460 4.320 0.003 0.000 0.258 457 K C -0.596 175.917 176.600 -0.145 0.000 0.944 457 K CA -0.738 55.493 56.287 -0.094 0.000 0.823 457 K CB 1.413 33.870 32.500 -0.072 0.000 1.113 457 K HN -0.043 nan 8.250 nan 0.000 0.431 458 N N 3.353 121.979 118.700 -0.124 0.000 2.434 458 N HA 0.002 4.744 4.740 0.003 0.000 0.268 458 N C -1.765 173.649 175.510 -0.160 0.000 1.256 458 N CA -1.102 51.856 53.050 -0.153 0.000 0.914 458 N CB 0.890 39.330 38.487 -0.078 0.000 1.088 458 N HN 0.342 nan 8.380 nan 0.000 0.478 459 P HA 0.055 nan 4.420 nan 0.000 0.222 459 P C 0.559 177.848 177.300 -0.019 0.000 1.147 459 P CA 0.921 63.923 63.100 -0.164 0.000 0.790 459 P CB 0.058 31.587 31.700 -0.286 0.000 0.780 460 G N -0.164 108.637 108.800 0.002 0.000 2.155 460 G HA2 -0.249 3.713 3.960 0.003 0.000 0.257 460 G HA3 -0.249 3.713 3.960 0.003 0.000 0.257 460 G C -0.099 174.852 174.900 0.084 0.000 0.983 460 G CA 0.547 45.672 45.100 0.041 0.000 0.676 460 G HN 0.572 nan 8.290 nan 0.000 0.528 461 E N -1.722 118.554 120.200 0.127 0.000 2.429 461 E HA 0.567 4.919 4.350 0.003 0.000 0.280 461 E C -3.295 173.376 176.600 0.119 0.000 1.068 461 E CA -2.421 54.063 56.400 0.140 0.000 0.837 461 E CB 0.677 30.513 29.700 0.227 0.000 1.357 461 E HN 0.017 nan 8.360 nan 0.000 0.455 462 P HA 0.029 nan 4.420 nan 0.000 0.264 462 P C -1.353 175.773 177.300 -0.289 0.000 1.183 462 P CA 0.586 63.454 63.100 -0.387 0.000 0.763 462 P CB -0.195 30.923 31.700 -0.970 0.000 0.807 463 Y N -0.046 119.969 120.300 -0.475 0.000 2.644 463 Y HA 0.771 5.323 4.550 0.003 0.000 0.338 463 Y C -1.520 174.135 175.900 -0.408 0.000 1.119 463 Y CA -1.573 56.143 58.100 -0.640 0.000 1.060 463 Y CB 0.790 39.096 38.460 -0.257 0.000 1.294 463 Y HN 0.038 nan 8.280 nan 0.000 0.472 464 V N 3.134 123.029 119.914 -0.031 0.000 2.487 464 V HA 0.455 4.577 4.120 0.003 0.000 0.298 464 V C -0.483 175.717 176.094 0.177 0.000 1.028 464 V CA -0.757 61.575 62.300 0.054 0.000 0.860 464 V CB 1.534 33.422 31.823 0.108 0.000 0.991 464 V HN 0.674 nan 8.190 nan 0.000 0.427 465 I N 4.256 124.884 120.570 0.096 0.000 2.362 465 I HA 0.427 4.599 4.170 0.003 0.000 0.289 465 I C -0.087 176.079 176.117 0.081 0.000 0.994 465 I CA -0.382 60.962 61.300 0.073 0.000 1.158 465 I CB 1.787 39.780 38.000 -0.011 0.000 1.315 465 I HN 0.641 nan 8.210 nan 0.000 0.451 466 Q N 7.099 126.949 119.800 0.084 0.000 2.278 466 Q HA 0.545 4.888 4.340 0.003 0.000 0.257 466 Q C -1.559 174.393 176.000 -0.080 0.000 0.928 466 Q CA -0.575 55.233 55.803 0.008 0.000 0.932 466 Q CB 1.305 30.078 28.738 0.058 0.000 1.221 466 Q HN 0.612 nan 8.270 nan 0.000 0.434 467 L N 3.560 124.692 121.223 -0.150 0.000 2.322 467 L HA 0.517 4.859 4.340 0.003 0.000 0.279 467 L C -0.157 176.621 176.870 -0.154 0.000 1.036 467 L CA -0.724 54.037 54.840 -0.133 0.000 0.807 467 L CB 1.527 43.515 42.059 -0.119 0.000 1.226 467 L HN 0.556 nan 8.230 nan 0.000 0.433 468 K N 3.071 123.404 120.400 -0.110 0.000 2.293 468 K HA 0.519 4.841 4.320 0.003 0.000 0.267 468 K C -0.900 175.657 176.600 -0.072 0.000 1.010 468 K CA -0.499 55.734 56.287 -0.089 0.000 0.875 468 K CB 1.491 33.952 32.500 -0.065 0.000 1.106 468 K HN 0.487 nan 8.250 nan 0.000 0.450 469 V N -0.045 119.838 119.914 -0.052 0.000 2.881 469 V HA 0.905 5.027 4.120 0.003 0.000 0.316 469 V C -0.529 175.563 176.094 -0.003 0.000 1.070 469 V CA -0.927 61.366 62.300 -0.013 0.000 0.976 469 V CB 1.460 33.314 31.823 0.052 0.000 1.038 469 V HN 0.805 nan 8.190 nan 0.000 0.446 470 R N 1.091 121.596 120.500 0.009 0.000 2.599 470 R HA 0.962 5.304 4.340 0.003 0.000 0.295 470 R C -0.150 176.161 176.300 0.017 0.000 0.963 470 R CA -0.229 55.877 56.100 0.011 0.000 0.883 470 R CB 1.204 31.512 30.300 0.012 0.000 1.171 470 R HN 2.174 nan 8.270 nan 0.000 0.450 471 A N 0.000 122.828 122.820 0.014 0.000 2.254 471 A HA 0.000 4.322 4.320 0.003 0.000 0.244 471 A CA 0.000 52.044 52.037 0.011 0.000 0.836 471 A CB 0.000 19.008 19.000 0.013 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486