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 1uk2_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.640 174.600 0.067 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 2 G N 0.851 109.714 108.800 0.105 0.000 2.373 2 G HA2 0.198 4.158 3.960 0.001 0.000 0.634 2 G HA3 0.198 4.158 3.960 0.001 0.000 0.634 2 G C -1.669 173.399 174.900 0.279 0.000 1.267 2 G CA -0.261 44.927 45.100 0.147 0.000 1.008 2 G HN 0.952 nan 8.290 nan 0.000 0.497 3 F N 0.709 120.669 119.950 0.015 0.000 2.518 3 F HA 0.849 5.377 4.527 0.001 0.000 0.323 3 F C 0.376 176.275 175.800 0.165 0.000 1.129 3 F CA -0.743 57.285 58.000 0.047 0.000 0.920 3 F CB 2.326 41.309 39.000 -0.029 0.000 1.160 3 F HN 0.660 nan 8.300 nan 0.000 0.440 4 R N 3.686 124.204 120.500 0.029 0.000 2.628 4 R HA 0.352 4.693 4.340 0.001 0.000 0.288 4 R C -1.120 175.273 176.300 0.155 0.000 0.980 4 R CA -0.852 55.321 56.100 0.122 0.000 0.891 4 R CB 1.502 31.822 30.300 0.033 0.000 1.188 4 R HN 0.553 nan 8.270 nan 0.000 0.450 5 K N 5.751 126.255 120.400 0.173 0.000 2.339 5 K HA 0.214 4.534 4.320 0.001 0.000 0.286 5 K C -0.894 175.612 176.600 -0.157 0.000 1.050 5 K CA 0.160 56.358 56.287 -0.148 0.000 0.956 5 K CB 0.595 32.861 32.500 -0.391 0.000 0.990 5 K HN 0.618 nan 8.250 nan 0.000 0.475 6 M N 3.019 122.494 119.600 -0.208 0.000 2.465 6 M HA 0.411 4.892 4.480 0.001 0.000 0.316 6 M C -0.519 175.617 176.300 -0.272 0.000 1.121 6 M CA -0.950 54.233 55.300 -0.195 0.000 0.934 6 M CB 2.198 34.691 32.600 -0.178 0.000 1.692 6 M HN 0.680 nan 8.290 nan 0.000 0.444 7 A N 1.634 124.334 122.820 -0.200 0.000 2.281 7 A HA 0.842 5.162 4.320 0.001 0.000 0.329 7 A C -0.993 176.491 177.584 -0.167 0.000 1.122 7 A CA -0.498 51.416 52.037 -0.203 0.000 0.850 7 A CB 0.557 19.501 19.000 -0.093 0.000 1.207 7 A HN 0.664 nan 8.150 nan 0.000 0.495 8 F N 0.648 120.569 119.950 -0.048 0.000 2.418 8 F HA 0.369 4.897 4.527 0.001 0.000 0.341 8 F C -1.681 174.215 175.800 0.159 0.000 1.120 8 F CA -1.395 56.643 58.000 0.063 0.000 1.232 8 F CB 0.206 39.272 39.000 0.110 0.000 1.175 8 F HN 0.298 nan 8.300 nan 0.000 0.569 9 P HA -0.017 nan 4.420 nan 0.000 0.262 9 P C 0.158 177.614 177.300 0.260 0.000 1.182 9 P CA 0.344 63.581 63.100 0.229 0.000 0.761 9 P CB 0.483 32.285 31.700 0.168 0.000 0.795 10 S N 1.403 117.223 115.700 0.201 0.000 2.558 10 S HA 0.028 4.498 4.470 0.001 0.000 0.217 10 S C 2.100 176.698 174.600 -0.003 0.000 0.975 10 S CA 0.382 58.663 58.200 0.136 0.000 0.912 10 S CB -0.834 62.463 63.200 0.162 0.000 0.776 10 S HN 0.501 nan 8.310 nan 0.000 0.526 11 G N 2.899 111.712 108.800 0.021 0.000 2.574 11 G HA2 -0.297 3.663 3.960 0.001 0.000 0.220 11 G HA3 -0.297 3.663 3.960 0.001 0.000 0.220 11 G C 1.449 176.322 174.900 -0.045 0.000 1.173 11 G CA 1.085 46.183 45.100 -0.004 0.000 0.772 11 G HN 0.568 nan 8.290 nan 0.000 0.585 12 K N -0.254 120.101 120.400 -0.075 0.000 2.211 12 K HA -0.006 4.315 4.320 0.001 0.000 0.204 12 K C 2.448 178.966 176.600 -0.136 0.000 1.047 12 K CA 0.995 57.221 56.287 -0.101 0.000 0.935 12 K CB -0.056 32.374 32.500 -0.116 0.000 0.728 12 K HN 0.326 nan 8.250 nan 0.000 0.452 13 V N 0.730 120.505 119.914 -0.232 0.000 2.725 13 V HA -0.101 4.019 4.120 0.001 0.000 0.247 13 V C 1.745 177.802 176.094 -0.062 0.000 1.058 13 V CA 1.136 63.318 62.300 -0.197 0.000 1.080 13 V CB -0.203 31.320 31.823 -0.500 0.000 0.713 13 V HN 0.246 nan 8.190 nan 0.000 0.465 14 E N 1.172 121.343 120.200 -0.049 0.000 2.085 14 E HA -0.187 4.163 4.350 0.001 0.000 0.194 14 E C 2.184 178.795 176.600 0.018 0.000 0.994 14 E CA 1.395 57.797 56.400 0.003 0.000 0.801 14 E CB -0.432 29.275 29.700 0.012 0.000 0.743 14 E HN 0.622 nan 8.360 nan 0.000 0.453 15 G N -0.393 108.407 108.800 0.001 0.000 2.708 15 G HA2 -0.173 3.788 3.960 0.001 0.000 0.210 15 G HA3 -0.173 3.788 3.960 0.001 0.000 0.210 15 G C 0.963 175.869 174.900 0.010 0.000 1.141 15 G CA 0.453 45.555 45.100 0.005 0.000 0.788 15 G HN 0.288 nan 8.290 nan 0.000 0.531 16 C N 0.229 119.545 119.300 0.026 0.000 3.336 16 C HA 0.460 4.921 4.460 0.001 0.000 0.291 16 C C 0.425 175.481 174.990 0.109 0.000 1.363 16 C CA -0.936 58.110 59.018 0.047 0.000 1.737 16 C CB -0.737 26.990 27.740 -0.021 0.000 2.274 16 C HN 0.235 nan 8.230 nan 0.000 0.663 17 M N 2.338 121.995 119.600 0.095 0.000 2.249 17 M HA 0.557 5.038 4.480 0.001 0.000 0.351 17 M C -0.025 176.330 176.300 0.092 0.000 1.180 17 M CA 0.067 55.413 55.300 0.077 0.000 1.127 17 M CB 0.768 33.400 32.600 0.052 0.000 1.546 17 M HN 0.217 nan 8.290 nan 0.000 0.461 18 V N 0.650 120.589 119.914 0.042 0.000 3.182 18 V HA 0.638 4.758 4.120 0.001 0.000 0.308 18 V C -1.040 175.027 176.094 -0.045 0.000 1.240 18 V CA -1.050 61.240 62.300 -0.017 0.000 1.063 18 V CB 2.090 33.852 31.823 -0.103 0.000 1.076 18 V HN 0.850 nan 8.190 nan 0.000 0.446 19 Q N 0.394 120.150 119.800 -0.073 0.000 2.271 19 Q HA 0.748 5.088 4.340 0.001 0.000 0.258 19 Q C -1.692 174.264 176.000 -0.072 0.000 0.936 19 Q CA -0.613 55.148 55.803 -0.070 0.000 0.909 19 Q CB 2.027 30.720 28.738 -0.074 0.000 1.253 19 Q HN 0.789 nan 8.270 nan 0.000 0.440 20 V N 3.188 123.072 119.914 -0.049 0.000 2.531 20 V HA 0.476 4.597 4.120 0.001 0.000 0.301 20 V C -0.514 175.588 176.094 0.013 0.000 1.034 20 V CA -0.595 61.692 62.300 -0.022 0.000 0.865 20 V CB 2.011 33.818 31.823 -0.027 0.000 0.995 20 V HN 0.823 nan 8.190 nan 0.000 0.424 21 T N 3.383 117.956 114.554 0.031 0.000 2.841 21 T HA 0.488 4.839 4.350 0.001 0.000 0.283 21 T C -0.913 173.798 174.700 0.019 0.000 1.000 21 T CA -0.300 61.811 62.100 0.019 0.000 0.977 21 T CB 1.438 70.297 68.868 -0.015 0.000 0.979 21 T HN 0.689 nan 8.240 nan 0.000 0.446 22 C N 3.087 122.382 119.300 -0.009 0.000 2.381 22 C HA 0.754 5.214 4.460 0.001 0.000 0.328 22 C C 1.405 176.348 174.990 -0.077 0.000 1.190 22 C CA 0.481 59.439 59.018 -0.099 0.000 1.369 22 C CB -0.139 27.552 27.740 -0.081 0.000 2.029 22 C HN 1.259 nan 8.230 nan 0.000 0.448 23 G N 3.954 112.692 108.800 -0.104 0.000 2.660 23 G HA2 -0.350 3.610 3.960 0.001 0.000 0.321 23 G HA3 -0.350 3.610 3.960 0.001 0.000 0.321 23 G C 1.115 175.992 174.900 -0.039 0.000 1.246 23 G CA 1.137 46.196 45.100 -0.069 0.000 1.000 23 G HN 0.978 nan 8.290 nan 0.000 0.550 24 T N 0.818 115.359 114.554 -0.022 0.000 3.086 24 T HA 0.437 4.788 4.350 0.001 0.000 0.250 24 T C 0.760 175.463 174.700 0.005 0.000 1.074 24 T CA 1.546 63.640 62.100 -0.009 0.000 0.988 24 T CB -0.374 68.491 68.868 -0.004 0.000 0.988 24 T HN 0.641 nan 8.240 nan 0.000 0.530 25 T N 2.124 116.687 114.554 0.015 0.000 2.767 25 T HA 0.506 4.856 4.350 0.001 0.000 0.284 25 T C -0.531 174.186 174.700 0.029 0.000 0.973 25 T CA -0.307 61.817 62.100 0.040 0.000 0.996 25 T CB 1.522 70.438 68.868 0.080 0.000 0.927 25 T HN 0.047 nan 8.240 nan 0.000 0.456 26 T N 4.987 119.553 114.554 0.020 0.000 2.840 26 T HA 0.664 5.014 4.350 0.001 0.000 0.287 26 T C -0.818 173.882 174.700 0.001 0.000 0.991 26 T CA -0.700 61.397 62.100 -0.006 0.000 0.964 26 T CB 0.608 69.451 68.868 -0.042 0.000 0.954 26 T HN 0.469 nan 8.240 nan 0.000 0.438 27 L N 0.955 122.177 121.223 -0.002 0.000 2.510 27 L HA 0.703 5.044 4.340 0.001 0.000 0.252 27 L C -0.672 176.184 176.870 -0.024 0.000 1.091 27 L CA -1.230 53.611 54.840 0.002 0.000 0.888 27 L CB 0.648 42.730 42.059 0.039 0.000 1.507 27 L HN 0.311 nan 8.230 nan 0.000 0.407 28 N N -0.123 118.567 118.700 -0.017 0.000 2.529 28 N HA 0.609 5.349 4.740 0.001 0.000 0.278 28 N C -0.350 175.134 175.510 -0.043 0.000 1.146 28 N CA 0.105 53.141 53.050 -0.024 0.000 0.980 28 N CB 1.667 40.153 38.487 -0.001 0.000 1.124 28 N HN 0.982 nan 8.380 nan 0.000 0.458 29 G N 0.302 109.078 108.800 -0.039 0.000 2.569 29 G HA2 0.539 4.499 3.960 0.001 0.000 0.300 29 G HA3 0.539 4.499 3.960 0.001 0.000 0.300 29 G C -1.211 173.681 174.900 -0.013 0.000 1.269 29 G CA -0.588 44.486 45.100 -0.044 0.000 0.959 29 G HN 0.397 nan 8.290 nan 0.000 0.478 30 L N 1.294 122.519 121.223 0.004 0.000 2.294 30 L HA 0.373 4.713 4.340 0.001 0.000 0.283 30 L C -1.226 175.726 176.870 0.136 0.000 1.015 30 L CA -0.844 53.994 54.840 -0.004 0.000 0.831 30 L CB 1.265 43.221 42.059 -0.172 0.000 1.217 30 L HN 0.650 nan 8.230 nan 0.000 0.420 31 W N 7.928 129.177 121.300 -0.085 0.000 2.357 31 W HA 0.501 5.161 4.660 0.001 0.000 0.317 31 W C -1.570 174.892 176.519 -0.095 0.000 1.101 31 W CA -0.948 56.353 57.345 -0.074 0.000 1.380 31 W CB 0.438 29.859 29.460 -0.066 0.000 1.266 31 W HN 0.250 nan 8.180 nan 0.000 0.419 32 L N 8.104 129.365 121.223 0.063 0.000 2.381 32 L HA 0.286 4.627 4.340 0.001 0.000 0.274 32 L C 0.313 177.138 176.870 -0.074 0.000 0.988 32 L CA -0.904 53.831 54.840 -0.175 0.000 0.824 32 L CB 1.749 43.600 42.059 -0.347 0.000 1.263 32 L HN 0.396 nan 8.230 nan 0.000 0.410 33 D N 1.761 122.066 120.400 -0.158 0.000 3.452 33 D HA -0.276 4.365 4.640 0.001 0.000 0.164 33 D C 0.322 176.631 176.300 0.015 0.000 1.074 33 D CA 1.997 55.964 54.000 -0.056 0.000 1.069 33 D CB -0.269 40.565 40.800 0.058 0.000 0.527 33 D HN 0.954 nan 8.370 nan 0.000 0.558 34 D N 0.538 120.991 120.400 0.088 0.000 2.722 34 D HA 0.227 4.868 4.640 0.001 0.000 0.239 34 D C -0.459 175.911 176.300 0.116 0.000 1.249 34 D CA -0.060 54.034 54.000 0.156 0.000 0.830 34 D CB -0.192 40.666 40.800 0.097 0.000 1.025 34 D HN 0.171 nan 8.370 nan 0.000 0.486 35 T N -0.970 113.656 114.554 0.119 0.000 2.906 35 T HA 0.543 4.894 4.350 0.001 0.000 0.295 35 T C -0.792 173.879 174.700 -0.047 0.000 1.061 35 T CA -0.688 61.367 62.100 -0.074 0.000 1.000 35 T CB 2.427 71.131 68.868 -0.273 0.000 1.103 35 T HN -0.108 nan 8.240 nan 0.000 0.486 36 V N 2.646 122.419 119.914 -0.235 0.000 2.483 36 V HA 0.459 4.579 4.120 0.001 0.000 0.297 36 V C -1.483 174.427 176.094 -0.306 0.000 1.027 36 V CA -0.914 61.286 62.300 -0.166 0.000 0.855 36 V CB 1.146 32.853 31.823 -0.194 0.000 0.995 36 V HN 0.832 nan 8.190 nan 0.000 0.424 37 Y N 3.780 124.016 120.300 -0.107 0.000 2.342 37 Y HA 0.714 5.264 4.550 0.001 0.000 0.334 37 Y C 0.471 176.268 175.900 -0.172 0.000 1.067 37 Y CA -0.485 57.529 58.100 -0.144 0.000 1.128 37 Y CB 1.792 40.148 38.460 -0.174 0.000 1.200 37 Y HN 0.887 nan 8.280 nan 0.000 0.464 38 C N 1.687 120.960 119.300 -0.046 0.000 3.311 38 C HA 0.657 5.117 4.460 0.001 0.000 0.325 38 C C -3.122 171.771 174.990 -0.161 0.000 1.352 38 C CA -2.691 56.252 59.018 -0.124 0.000 1.308 38 C CB 1.665 29.330 27.740 -0.124 0.000 1.619 38 C HN 0.515 nan 8.230 nan 0.000 0.469 39 P HA 0.258 nan 4.420 nan 0.000 0.271 39 P C 0.795 177.966 177.300 -0.216 0.000 1.216 39 P CA -0.003 62.932 63.100 -0.276 0.000 0.771 39 P CB 0.485 31.783 31.700 -0.670 0.000 0.864 40 R N 4.349 124.779 120.500 -0.116 0.000 2.241 40 R HA -0.174 4.166 4.340 0.001 0.000 0.224 40 R C 1.483 177.835 176.300 0.087 0.000 1.101 40 R CA 1.361 57.414 56.100 -0.077 0.000 0.995 40 R CB -0.953 29.213 30.300 -0.224 0.000 0.870 40 R HN 0.632 nan 8.270 nan 0.000 0.463 41 H N -0.179 118.996 119.070 0.175 0.000 2.563 41 H HA 0.037 4.594 4.556 0.001 0.000 0.272 41 H C 1.597 177.063 175.328 0.230 0.000 1.005 41 H CA 0.634 56.879 56.048 0.329 0.000 1.171 41 H CB 0.045 29.992 29.762 0.307 0.000 1.351 41 H HN 0.151 nan 8.280 nan 0.000 0.602 42 V N 2.569 122.570 119.914 0.146 0.000 2.867 42 V HA -0.171 3.950 4.120 0.001 0.000 0.260 42 V C 2.203 178.412 176.094 0.191 0.000 1.099 42 V CA 1.307 63.708 62.300 0.169 0.000 1.122 42 V CB -0.692 31.183 31.823 0.088 0.000 0.708 42 V HN 0.649 nan 8.190 nan 0.000 0.490 43 I N -2.714 117.995 120.570 0.231 0.000 3.735 43 I HA 0.150 4.320 4.170 0.001 0.000 0.310 43 I C 1.041 177.231 176.117 0.121 0.000 1.270 43 I CA -0.230 61.170 61.300 0.166 0.000 1.207 43 I CB -0.904 37.217 38.000 0.203 0.000 1.013 43 I HN 0.172 nan 8.210 nan 0.000 0.452 44 C N 1.158 120.555 119.300 0.161 0.000 2.551 44 C HA 0.561 5.021 4.460 0.001 0.000 0.377 44 C C 1.956 176.980 174.990 0.058 0.000 1.622 44 C CA 0.503 59.572 59.018 0.086 0.000 1.980 44 C CB 1.562 29.372 27.740 0.118 0.000 1.946 44 C HN 0.652 nan 8.230 nan 0.000 0.525 45 T N -1.974 112.597 114.554 0.029 0.000 3.409 45 T HA 0.559 4.909 4.350 0.001 0.000 0.188 45 T C 0.562 175.275 174.700 0.021 0.000 0.929 45 T CA 0.772 62.884 62.100 0.020 0.000 1.184 45 T CB -0.008 68.860 68.868 0.001 0.000 1.570 45 T HN 0.985 nan 8.240 nan 0.000 0.367 46 A N -0.012 122.813 122.820 0.007 0.000 2.018 46 A HA 0.364 4.685 4.320 0.001 0.000 0.165 46 A C 1.773 179.354 177.584 -0.004 0.000 1.969 46 A CA 0.895 52.934 52.037 0.004 0.000 1.528 46 A CB -0.717 18.288 19.000 0.008 0.000 1.630 46 A HN 0.522 nan 8.150 nan 0.000 0.325 47 E N 0.873 121.069 120.200 -0.008 0.000 2.028 47 E HA -0.206 4.144 4.350 0.001 0.000 0.191 47 E C 1.083 177.669 176.600 -0.023 0.000 0.988 47 E CA 1.445 57.837 56.400 -0.014 0.000 0.799 47 E CB -0.127 29.564 29.700 -0.014 0.000 0.755 47 E HN 0.516 nan 8.360 nan 0.000 0.447 48 D N 0.304 120.685 120.400 -0.030 0.000 2.149 48 D HA -0.173 4.467 4.640 0.001 0.000 0.198 48 D C 1.928 178.193 176.300 -0.059 0.000 0.990 48 D CA 0.897 54.864 54.000 -0.055 0.000 0.839 48 D CB -0.125 40.633 40.800 -0.069 0.000 0.948 48 D HN 0.267 nan 8.370 nan 0.000 0.460 49 M N 0.743 120.325 119.600 -0.030 0.000 2.192 49 M HA -0.156 4.324 4.480 0.001 0.000 0.259 49 M C 2.278 178.571 176.300 -0.013 0.000 1.071 49 M CA 0.914 56.206 55.300 -0.013 0.000 1.082 49 M CB -1.006 31.591 32.600 -0.004 0.000 1.373 49 M HN 0.093 nan 8.290 nan 0.000 0.408 50 L N -1.093 120.119 121.223 -0.018 0.000 2.083 50 L HA -0.151 4.189 4.340 0.001 0.000 0.209 50 L C 0.796 177.655 176.870 -0.017 0.000 1.083 50 L CA 1.085 55.917 54.840 -0.014 0.000 0.752 50 L CB -0.651 41.400 42.059 -0.014 0.000 0.899 50 L HN 0.375 nan 8.230 nan 0.000 0.433 51 N N -0.486 118.194 118.700 -0.033 0.000 2.884 51 N HA 0.161 4.901 4.740 0.001 0.000 0.211 51 N C -2.740 172.727 175.510 -0.071 0.000 1.442 51 N CA -1.042 51.988 53.050 -0.033 0.000 0.757 51 N CB 0.700 39.173 38.487 -0.023 0.000 1.461 51 N HN -0.105 nan 8.380 nan 0.000 0.557 52 P HA 0.261 nan 4.420 nan 0.000 0.279 52 P C -0.872 176.280 177.300 -0.246 0.000 1.239 52 P CA -0.303 62.636 63.100 -0.269 0.000 0.789 52 P CB 0.981 32.351 31.700 -0.550 0.000 0.933 53 N N 2.475 121.052 118.700 -0.206 0.000 2.699 53 N HA 0.076 4.816 4.740 0.001 0.000 0.232 53 N C 0.562 176.015 175.510 -0.095 0.000 1.027 53 N CA -0.352 52.647 53.050 -0.086 0.000 0.920 53 N CB 0.075 38.540 38.487 -0.036 0.000 1.148 53 N HN 0.272 nan 8.380 nan 0.000 0.509 54 Y N 1.433 121.761 120.300 0.047 0.000 2.274 54 Y HA -0.138 4.412 4.550 0.001 0.000 0.290 54 Y C 2.048 177.982 175.900 0.057 0.000 1.145 54 Y CA 1.105 59.240 58.100 0.060 0.000 1.203 54 Y CB 0.344 38.846 38.460 0.070 0.000 0.984 54 Y HN 0.495 nan 8.280 nan 0.000 0.533 55 E N -0.007 120.302 120.200 0.182 0.000 2.077 55 E HA -0.235 4.116 4.350 0.001 0.000 0.193 55 E C 1.550 178.203 176.600 0.088 0.000 0.989 55 E CA 1.540 58.012 56.400 0.122 0.000 0.800 55 E CB -0.421 29.329 29.700 0.084 0.000 0.746 55 E HN 0.535 nan 8.360 nan 0.000 0.452 56 D N 0.878 121.312 120.400 0.056 0.000 2.084 56 D HA -0.104 4.537 4.640 0.001 0.000 0.194 56 D C 2.193 178.513 176.300 0.032 0.000 0.990 56 D CA 0.866 54.883 54.000 0.030 0.000 0.826 56 D CB -0.050 40.752 40.800 0.003 0.000 0.971 56 D HN 0.034 nan 8.370 nan 0.000 0.453 57 L N -0.165 121.073 121.223 0.025 0.000 2.046 57 L HA -0.135 4.205 4.340 0.001 0.000 0.208 57 L C 2.391 179.308 176.870 0.078 0.000 1.077 57 L CA 0.396 55.252 54.840 0.027 0.000 0.747 57 L CB -0.496 41.562 42.059 -0.002 0.000 0.896 57 L HN 0.210 nan 8.230 nan 0.000 0.432 58 L N -0.025 121.282 121.223 0.139 0.000 2.042 58 L HA -0.219 4.121 4.340 0.001 0.000 0.210 58 L C 2.288 179.266 176.870 0.179 0.000 1.076 58 L CA 1.679 56.635 54.840 0.192 0.000 0.749 58 L CB -0.480 41.713 42.059 0.224 0.000 0.893 58 L HN 0.115 nan 8.230 nan 0.000 0.432 59 I N -0.471 120.172 120.570 0.122 0.000 2.546 59 I HA -0.182 3.988 4.170 0.001 0.000 0.255 59 I C 2.236 178.394 176.117 0.068 0.000 1.163 59 I CA 1.035 62.397 61.300 0.103 0.000 1.457 59 I CB -0.331 37.707 38.000 0.064 0.000 1.092 59 I HN 0.215 nan 8.210 nan 0.000 0.434 60 R N 0.500 121.023 120.500 0.037 0.000 2.346 60 R HA 0.008 4.349 4.340 0.001 0.000 0.199 60 R C 0.173 176.450 176.300 -0.039 0.000 1.015 60 R CA 0.422 56.520 56.100 -0.003 0.000 1.058 60 R CB -0.348 29.942 30.300 -0.017 0.000 0.921 60 R HN 0.294 nan 8.270 nan 0.000 0.475 61 K N 0.365 120.751 120.400 -0.024 0.000 2.328 61 K HA 0.266 4.586 4.320 0.001 0.000 0.246 61 K C -0.296 176.233 176.600 -0.118 0.000 0.955 61 K CA -0.548 55.661 56.287 -0.130 0.000 0.817 61 K CB 2.127 34.488 32.500 -0.232 0.000 1.208 61 K HN -0.058 nan 8.250 nan 0.000 0.432 62 S N 0.084 115.636 115.700 -0.247 0.000 2.739 62 S HA 0.294 4.764 4.470 0.001 0.000 0.306 62 S C 0.577 175.073 174.600 -0.173 0.000 1.115 62 S CA -0.819 57.225 58.200 -0.261 0.000 0.985 62 S CB 0.988 63.786 63.200 -0.671 0.000 1.133 62 S HN 0.517 nan 8.310 nan 0.000 0.541 63 N N 1.143 119.832 118.700 -0.018 0.000 2.166 63 N HA -0.115 4.625 4.740 0.001 0.000 0.186 63 N C 1.463 177.115 175.510 0.236 0.000 1.019 63 N CA 1.800 54.977 53.050 0.211 0.000 0.856 63 N CB -0.886 37.769 38.487 0.281 0.000 0.993 63 N HN 0.829 nan 8.380 nan 0.000 0.426 64 H N -0.424 118.660 119.070 0.023 0.000 2.491 64 H HA 0.085 4.642 4.556 0.001 0.000 0.290 64 H C 1.772 177.045 175.328 -0.091 0.000 1.050 64 H CA 0.951 56.986 56.048 -0.021 0.000 1.309 64 H CB -0.039 29.707 29.762 -0.027 0.000 1.392 64 H HN 0.212 nan 8.280 nan 0.000 0.554 65 S N 0.628 116.215 115.700 -0.189 0.000 2.515 65 S HA -0.066 4.404 4.470 0.001 0.000 0.231 65 S C 0.193 174.511 174.600 -0.471 0.000 0.987 65 S CA 0.265 58.247 58.200 -0.364 0.000 0.936 65 S CB -0.283 62.586 63.200 -0.551 0.000 0.766 65 S HN 0.125 nan 8.310 nan 0.000 0.528 66 F N 2.006 121.907 119.950 -0.083 0.000 2.405 66 F HA 0.561 5.088 4.527 0.001 0.000 0.355 66 F C -0.194 175.563 175.800 -0.072 0.000 1.121 66 F CA -1.488 56.459 58.000 -0.089 0.000 1.112 66 F CB 1.110 40.039 39.000 -0.118 0.000 1.126 66 F HN 0.021 nan 8.300 nan 0.000 0.481 67 L N 6.708 127.977 121.223 0.078 0.000 2.280 67 L HA 0.708 5.048 4.340 0.001 0.000 0.287 67 L C -0.859 176.005 176.870 -0.010 0.000 1.023 67 L CA -0.714 54.136 54.840 0.016 0.000 0.819 67 L CB 1.138 43.187 42.059 -0.016 0.000 1.212 67 L HN 0.389 nan 8.230 nan 0.000 0.420 68 V N 3.495 123.374 119.914 -0.058 0.000 2.378 68 V HA 0.614 4.734 4.120 0.001 0.000 0.288 68 V C -0.705 175.291 176.094 -0.164 0.000 1.016 68 V CA -0.339 61.885 62.300 -0.128 0.000 0.840 68 V CB 1.392 33.090 31.823 -0.208 0.000 0.994 68 V HN 0.871 nan 8.190 nan 0.000 0.431 69 Q N 4.763 124.478 119.800 -0.141 0.000 2.333 69 Q HA 0.737 5.077 4.340 0.001 0.000 0.265 69 Q C -0.248 175.671 176.000 -0.134 0.000 0.989 69 Q CA -0.515 55.213 55.803 -0.126 0.000 0.842 69 Q CB 2.244 30.933 28.738 -0.081 0.000 1.262 69 Q HN 1.044 nan 8.270 nan 0.000 0.451 70 A N 2.691 125.421 122.820 -0.149 0.000 2.690 70 A HA 0.671 4.991 4.320 0.001 0.000 0.342 70 A C 0.747 178.325 177.584 -0.010 0.000 1.410 70 A CA 0.338 52.326 52.037 -0.082 0.000 0.958 70 A CB -0.409 18.514 19.000 -0.128 0.000 1.153 70 A HN 0.976 nan 8.150 nan 0.000 0.497 71 G N 1.970 110.767 108.800 -0.005 0.000 2.496 71 G HA2 -0.265 3.696 3.960 0.001 0.000 0.243 71 G HA3 -0.265 3.696 3.960 0.001 0.000 0.243 71 G C 0.359 175.251 174.900 -0.012 0.000 1.176 71 G CA 0.166 45.270 45.100 0.006 0.000 0.940 71 G HN 0.625 nan 8.290 nan 0.000 0.573 72 N N 0.499 119.196 118.700 -0.005 0.000 2.268 72 N HA 0.293 5.033 4.740 0.001 0.000 0.204 72 N C 0.120 175.620 175.510 -0.018 0.000 1.124 72 N CA 0.677 53.719 53.050 -0.013 0.000 0.838 72 N CB 0.952 39.436 38.487 -0.005 0.000 0.994 72 N HN 0.488 nan 8.380 nan 0.000 0.489 73 V N 1.137 121.039 119.914 -0.021 0.000 2.398 73 V HA 0.224 4.345 4.120 0.001 0.000 0.286 73 V C 0.429 176.485 176.094 -0.064 0.000 1.026 73 V CA -0.883 61.401 62.300 -0.027 0.000 0.868 73 V CB 2.199 34.019 31.823 -0.005 0.000 0.982 73 V HN 0.074 nan 8.190 nan 0.000 0.443 74 Q N 2.998 122.760 119.800 -0.065 0.000 2.288 74 Q HA 0.465 4.805 4.340 0.001 0.000 0.254 74 Q C -1.432 174.496 176.000 -0.119 0.000 0.932 74 Q CA -0.589 55.160 55.803 -0.090 0.000 0.902 74 Q CB 1.278 29.979 28.738 -0.063 0.000 1.203 74 Q HN 0.550 nan 8.270 nan 0.000 0.415 75 L N 3.044 124.160 121.223 -0.179 0.000 2.331 75 L HA 0.477 4.818 4.340 0.001 0.000 0.275 75 L C -0.212 176.578 176.870 -0.134 0.000 1.022 75 L CA -0.268 54.447 54.840 -0.210 0.000 0.812 75 L CB 1.553 43.362 42.059 -0.417 0.000 1.257 75 L HN 0.510 nan 8.230 nan 0.000 0.435 76 R N 1.072 121.518 120.500 -0.090 0.000 2.265 76 R HA 0.582 4.922 4.340 0.001 0.000 0.319 76 R C -1.095 175.183 176.300 -0.037 0.000 1.006 76 R CA -0.452 55.620 56.100 -0.046 0.000 0.880 76 R CB 1.410 31.694 30.300 -0.027 0.000 1.077 76 R HN 0.468 nan 8.270 nan 0.000 0.454 77 V N 6.819 126.730 119.914 -0.006 0.000 2.461 77 V HA 0.313 4.433 4.120 0.001 0.000 0.275 77 V C -0.070 176.059 176.094 0.058 0.000 1.047 77 V CA -0.278 62.025 62.300 0.005 0.000 0.955 77 V CB 1.005 32.838 31.823 0.017 0.000 0.988 77 V HN 0.792 nan 8.190 nan 0.000 0.471 78 I N 6.774 127.370 120.570 0.044 0.000 3.762 78 I HA 0.592 4.763 4.170 0.001 0.000 0.333 78 I C 0.660 176.818 176.117 0.068 0.000 1.566 78 I CA 0.425 61.762 61.300 0.061 0.000 1.129 78 I CB -0.512 37.508 38.000 0.034 0.000 1.218 78 I HN 0.901 nan 8.210 nan 0.000 0.456 79 G N 1.484 110.344 108.800 0.100 0.000 2.350 79 G HA2 0.321 4.281 3.960 0.001 0.000 0.305 79 G HA3 0.321 4.281 3.960 0.001 0.000 0.305 79 G C -1.369 173.607 174.900 0.126 0.000 1.479 79 G CA -0.790 44.373 45.100 0.106 0.000 0.949 79 G HN 0.432 nan 8.290 nan 0.000 0.651 80 H N -1.934 117.094 119.070 -0.070 0.000 3.068 80 H HA 0.852 5.408 4.556 0.001 0.000 0.342 80 H C -0.656 174.624 175.328 -0.079 0.000 1.284 80 H CA -0.356 55.617 56.048 -0.127 0.000 1.181 80 H CB 1.382 31.033 29.762 -0.185 0.000 1.898 80 H HN 1.629 nan 8.280 nan 0.000 0.540 81 S N 1.823 117.482 115.700 -0.069 0.000 2.588 81 S HA 0.513 4.984 4.470 0.001 0.000 0.269 81 S C -0.800 173.786 174.600 -0.024 0.000 1.157 81 S CA -1.095 57.058 58.200 -0.078 0.000 0.824 81 S CB 2.542 65.691 63.200 -0.084 0.000 1.126 81 S HN 0.788 nan 8.310 nan 0.000 0.464 82 M N 1.919 121.516 119.600 -0.006 0.000 2.294 82 M HA 0.469 4.949 4.480 0.001 0.000 0.335 82 M C -1.202 175.091 176.300 -0.011 0.000 1.079 82 M CA -0.247 55.051 55.300 -0.004 0.000 0.982 82 M CB 1.650 34.264 32.600 0.023 0.000 1.651 82 M HN 0.892 nan 8.290 nan 0.000 0.437 83 Q N 5.256 125.047 119.800 -0.014 0.000 2.394 83 Q HA 0.290 4.630 4.340 0.001 0.000 0.261 83 Q C -0.439 175.542 176.000 -0.031 0.000 1.023 83 Q CA -0.413 55.387 55.803 -0.005 0.000 0.720 83 Q CB 0.750 29.506 28.738 0.030 0.000 1.241 83 Q HN 1.070 nan 8.270 nan 0.000 0.483 84 N N 1.459 120.138 118.700 -0.036 0.000 1.347 84 N HA -0.301 4.440 4.740 0.001 0.000 0.141 84 N C 0.224 175.675 175.510 -0.098 0.000 0.677 84 N CA 2.011 55.027 53.050 -0.056 0.000 1.016 84 N CB -1.217 37.231 38.487 -0.064 0.000 1.268 84 N HN 0.685 nan 8.380 nan 0.000 0.487 85 C N 1.833 121.051 119.300 -0.138 0.000 2.754 85 C HA 0.451 4.912 4.460 0.001 0.000 0.276 85 C C 0.885 175.785 174.990 -0.151 0.000 1.264 85 C CA -0.434 58.466 59.018 -0.197 0.000 1.700 85 C CB -1.513 26.075 27.740 -0.253 0.000 1.885 85 C HN 0.171 nan 8.230 nan 0.000 0.607 86 L N 0.250 121.414 121.223 -0.098 0.000 2.330 86 L HA 0.566 4.906 4.340 0.001 0.000 0.271 86 L C -0.301 176.536 176.870 -0.055 0.000 1.013 86 L CA -0.554 54.258 54.840 -0.047 0.000 0.816 86 L CB 1.277 43.335 42.059 -0.003 0.000 1.287 86 L HN 0.014 nan 8.230 nan 0.000 0.435 87 L N 2.091 123.271 121.223 -0.071 0.000 2.309 87 L HA 0.494 4.834 4.340 0.001 0.000 0.282 87 L C -0.253 176.531 176.870 -0.143 0.000 1.036 87 L CA -0.462 54.316 54.840 -0.105 0.000 0.806 87 L CB 1.344 43.313 42.059 -0.150 0.000 1.220 87 L HN 0.593 nan 8.230 nan 0.000 0.429 88 R N 5.704 126.105 120.500 -0.166 0.000 2.352 88 R HA 0.435 4.776 4.340 0.001 0.000 0.304 88 R C -1.469 174.673 176.300 -0.263 0.000 1.104 88 R CA -0.581 55.358 56.100 -0.269 0.000 0.991 88 R CB 0.643 30.845 30.300 -0.164 0.000 1.140 88 R HN 0.612 nan 8.270 nan 0.000 0.540 89 L N 4.045 125.073 121.223 -0.325 0.000 2.276 89 L HA 0.380 4.720 4.340 0.001 0.000 0.286 89 L C 0.313 177.061 176.870 -0.204 0.000 1.061 89 L CA -0.342 54.330 54.840 -0.280 0.000 0.807 89 L CB 1.299 43.142 42.059 -0.359 0.000 1.177 89 L HN 0.353 nan 8.230 nan 0.000 0.429 90 K N 3.179 123.506 120.400 -0.122 0.000 2.201 90 K HA 0.539 4.859 4.320 0.001 0.000 0.278 90 K C -0.759 175.809 176.600 -0.053 0.000 1.027 90 K CA -0.537 55.707 56.287 -0.072 0.000 0.909 90 K CB 1.365 33.842 32.500 -0.038 0.000 1.062 90 K HN 0.469 nan 8.250 nan 0.000 0.465 91 V N 0.553 120.450 119.914 -0.029 0.000 2.960 91 V HA 0.256 4.377 4.120 0.001 0.000 0.315 91 V C 0.861 176.972 176.094 0.028 0.000 1.087 91 V CA -0.697 61.587 62.300 -0.028 0.000 0.982 91 V CB 1.750 33.513 31.823 -0.099 0.000 1.039 91 V HN 0.948 nan 8.190 nan 0.000 0.437 92 D N 0.554 120.964 120.400 0.018 0.000 2.378 92 D HA -0.059 4.581 4.640 0.001 0.000 0.222 92 D C 0.303 176.648 176.300 0.076 0.000 0.980 92 D CA 0.775 54.798 54.000 0.038 0.000 0.907 92 D CB 0.221 41.032 40.800 0.018 0.000 0.899 92 D HN 0.682 nan 8.370 nan 0.000 0.527 93 T N -0.119 114.519 114.554 0.139 0.000 2.921 93 T HA 0.252 4.602 4.350 0.001 0.000 0.297 93 T C -0.831 174.071 174.700 0.336 0.000 1.013 93 T CA -0.741 61.488 62.100 0.215 0.000 0.990 93 T CB 1.994 71.019 68.868 0.261 0.000 1.023 93 T HN -0.026 nan 8.240 nan 0.000 0.447 94 S N 2.624 118.426 115.700 0.171 0.000 2.528 94 S HA 0.190 4.660 4.470 0.001 0.000 0.277 94 S C 0.408 174.915 174.600 -0.156 0.000 1.297 94 S CA -0.640 57.596 58.200 0.059 0.000 1.052 94 S CB 0.033 63.237 63.200 0.006 0.000 0.917 94 S HN 0.619 nan 8.310 nan 0.000 0.492 95 N N 5.842 124.137 118.700 -0.674 0.000 2.423 95 N HA 0.104 4.845 4.740 0.001 0.000 0.275 95 N C -1.157 173.988 175.510 -0.607 0.000 1.283 95 N CA -1.784 50.458 53.050 -1.346 0.000 0.932 95 N CB 0.983 38.385 38.487 -1.809 0.000 1.185 95 N HN 0.450 nan 8.380 nan 0.000 0.483 96 P HA -0.161 nan 4.420 nan 0.000 0.219 96 P C 0.143 177.327 177.300 -0.194 0.000 1.146 96 P CA 1.390 64.363 63.100 -0.212 0.000 0.808 96 P CB 0.297 31.921 31.700 -0.126 0.000 0.779 97 K N -0.629 119.618 120.400 -0.256 0.000 2.458 97 K HA 0.099 4.419 4.320 0.001 0.000 0.194 97 K C 0.339 176.839 176.600 -0.167 0.000 1.024 97 K CA 0.034 56.216 56.287 -0.176 0.000 1.108 97 K CB -0.384 32.026 32.500 -0.149 0.000 0.846 97 K HN 0.070 nan 8.250 nan 0.000 0.518 98 T N 4.633 119.061 114.554 -0.209 0.000 2.778 98 T HA 0.016 4.367 4.350 0.001 0.000 0.282 98 T C -1.817 172.868 174.700 -0.024 0.000 0.983 98 T CA -0.688 61.328 62.100 -0.139 0.000 1.193 98 T CB 0.329 69.124 68.868 -0.122 0.000 0.938 98 T HN 0.199 nan 8.240 nan 0.000 0.523 99 P HA 0.333 nan 4.420 nan 0.000 0.282 99 P C -0.531 176.872 177.300 0.172 0.000 1.287 99 P CA -0.868 62.269 63.100 0.062 0.000 0.792 99 P CB 0.794 32.514 31.700 0.032 0.000 1.163 100 K N 0.684 121.153 120.400 0.115 0.000 2.368 100 K HA 0.246 4.567 4.320 0.001 0.000 0.282 100 K C 0.093 176.801 176.600 0.180 0.000 1.035 100 K CA 0.236 56.585 56.287 0.104 0.000 0.973 100 K CB -0.252 32.266 32.500 0.029 0.000 0.957 100 K HN 0.644 nan 8.250 nan 0.000 0.474 101 Y N -1.381 118.915 120.300 -0.007 0.000 2.655 101 Y HA 0.659 5.209 4.550 0.001 0.000 0.336 101 Y C -1.008 174.878 175.900 -0.022 0.000 1.154 101 Y CA -1.281 56.831 58.100 0.021 0.000 1.055 101 Y CB 1.707 40.297 38.460 0.217 0.000 1.295 101 Y HN 0.389 nan 8.280 nan 0.000 0.465 102 K N 1.143 121.576 120.400 0.055 0.000 2.536 102 K HA 0.502 4.823 4.320 0.001 0.000 0.269 102 K C -2.075 174.744 176.600 0.365 0.000 0.965 102 K CA -0.793 55.470 56.287 -0.039 0.000 0.860 102 K CB 2.906 35.395 32.500 -0.018 0.000 1.423 102 K HN 0.675 nan 8.250 nan 0.000 0.438 103 F N 1.975 121.993 119.950 0.115 0.000 2.444 103 F HA 0.465 4.992 4.527 0.001 0.000 0.342 103 F C 0.113 175.945 175.800 0.053 0.000 1.121 103 F CA -1.198 56.870 58.000 0.114 0.000 0.997 103 F CB 1.956 40.988 39.000 0.053 0.000 1.130 103 F HN 0.165 nan 8.300 nan 0.000 0.454 104 V N 1.723 121.779 119.914 0.237 0.000 2.962 104 V HA 0.651 4.772 4.120 0.001 0.000 0.313 104 V C -1.119 175.045 176.094 0.116 0.000 1.099 104 V CA -1.132 61.246 62.300 0.129 0.000 0.971 104 V CB 2.074 33.940 31.823 0.072 0.000 1.028 104 V HN 0.861 nan 8.190 nan 0.000 0.430 105 R N 2.994 123.560 120.500 0.109 0.000 2.346 105 R HA 0.784 5.124 4.340 0.001 0.000 0.311 105 R C -0.296 176.125 176.300 0.201 0.000 0.983 105 R CA -0.586 55.616 56.100 0.170 0.000 0.880 105 R CB 1.374 31.728 30.300 0.089 0.000 1.100 105 R HN 0.972 nan 8.270 nan 0.000 0.453 106 I N -0.371 120.370 120.570 0.285 0.000 3.204 106 I HA 0.493 4.663 4.170 0.001 0.000 0.313 106 I C -0.560 175.666 176.117 0.182 0.000 1.082 106 I CA -1.155 60.222 61.300 0.128 0.000 1.033 106 I CB 1.649 39.634 38.000 -0.024 0.000 1.304 106 I HN 0.429 nan 8.210 nan 0.000 0.536 107 Q N 0.360 120.211 119.800 0.085 0.000 2.458 107 Q HA 0.533 4.873 4.340 0.001 0.000 0.282 107 Q C -2.638 173.347 176.000 -0.026 0.000 1.106 107 Q CA -1.952 53.900 55.803 0.081 0.000 0.814 107 Q CB 1.457 30.248 28.738 0.088 0.000 1.425 107 Q HN 0.394 nan 8.270 nan 0.000 0.437 108 P HA -0.002 nan 4.420 nan 0.000 0.265 108 P C 0.644 177.889 177.300 -0.092 0.000 1.187 108 P CA 1.616 64.611 63.100 -0.175 0.000 0.766 108 P CB 0.292 31.818 31.700 -0.290 0.000 0.820 109 G N 1.339 110.086 108.800 -0.088 0.000 2.299 109 G HA2 -0.237 3.723 3.960 0.001 0.000 0.237 109 G HA3 -0.237 3.723 3.960 0.001 0.000 0.237 109 G C 0.137 175.011 174.900 -0.044 0.000 1.027 109 G CA -0.324 44.729 45.100 -0.078 0.000 0.619 109 G HN 0.576 nan 8.290 nan 0.000 0.513 110 Q N 1.444 121.234 119.800 -0.017 0.000 2.354 110 Q HA 0.507 4.847 4.340 0.001 0.000 0.244 110 Q C 0.589 176.624 176.000 0.058 0.000 0.969 110 Q CA 0.667 56.486 55.803 0.027 0.000 0.885 110 Q CB 0.946 29.706 28.738 0.036 0.000 1.241 110 Q HN 0.563 nan 8.270 nan 0.000 0.461 111 T N -1.093 113.505 114.554 0.073 0.000 2.952 111 T HA 0.796 5.146 4.350 0.001 0.000 0.286 111 T C -0.493 174.322 174.700 0.191 0.000 1.024 111 T CA -0.733 61.375 62.100 0.014 0.000 1.029 111 T CB 0.781 69.614 68.868 -0.059 0.000 1.094 111 T HN 0.553 nan 8.240 nan 0.000 0.515 112 F N -2.246 117.630 119.950 -0.123 0.000 2.770 112 F HA 0.705 5.232 4.527 0.001 0.000 0.313 112 F C -1.054 174.586 175.800 -0.266 0.000 1.154 112 F CA -1.280 56.627 58.000 -0.154 0.000 0.923 112 F CB 0.769 39.666 39.000 -0.172 0.000 1.301 112 F HN 0.584 nan 8.300 nan 0.000 0.449 113 S N 0.892 116.453 115.700 -0.232 0.000 2.578 113 S HA 0.784 5.254 4.470 0.001 0.000 0.283 113 S C -0.886 173.448 174.600 -0.443 0.000 1.195 113 S CA -0.708 57.194 58.200 -0.496 0.000 1.050 113 S CB 1.788 64.591 63.200 -0.661 0.000 1.012 113 S HN 0.562 nan 8.310 nan 0.000 0.511 114 V N 3.294 122.949 119.914 -0.431 0.000 2.531 114 V HA 0.370 4.491 4.120 0.001 0.000 0.301 114 V C -0.838 175.167 176.094 -0.149 0.000 1.034 114 V CA -0.719 61.418 62.300 -0.272 0.000 0.865 114 V CB 1.555 32.969 31.823 -0.681 0.000 0.995 114 V HN 0.693 nan 8.190 nan 0.000 0.424 115 L N 5.608 126.940 121.223 0.181 0.000 2.315 115 L HA 0.723 5.063 4.340 0.001 0.000 0.278 115 L C 0.661 177.574 176.870 0.071 0.000 1.088 115 L CA -0.176 54.760 54.840 0.159 0.000 0.899 115 L CB 0.442 42.640 42.059 0.231 0.000 1.277 115 L HN 0.753 nan 8.230 nan 0.000 0.431 116 A N 4.628 127.438 122.820 -0.016 0.000 2.454 116 A HA 0.442 4.762 4.320 0.001 0.000 0.260 116 A C 0.154 177.672 177.584 -0.110 0.000 1.106 116 A CA -0.233 51.709 52.037 -0.158 0.000 0.780 116 A CB -0.235 18.604 19.000 -0.268 0.000 1.044 116 A HN 0.799 nan 8.150 nan 0.000 0.498 117 C N 0.825 120.062 119.300 -0.106 0.000 2.505 117 C HA 0.642 5.103 4.460 0.001 0.000 0.358 117 C C -0.485 174.538 174.990 0.055 0.000 1.226 117 C CA -0.253 58.762 59.018 -0.006 0.000 1.900 117 C CB 1.254 29.007 27.740 0.022 0.000 2.306 117 C HN 0.798 nan 8.230 nan 0.000 0.512 118 Y N 2.718 122.978 120.300 -0.066 0.000 2.749 118 Y HA 0.303 4.854 4.550 0.001 0.000 0.343 118 Y C 0.400 176.286 175.900 -0.023 0.000 1.015 118 Y CA -0.981 57.089 58.100 -0.050 0.000 1.270 118 Y CB -0.505 37.930 38.460 -0.043 0.000 1.097 118 Y HN 0.831 nan 8.280 nan 0.000 0.571 119 N N 3.867 122.418 118.700 -0.248 0.000 2.705 119 N HA -0.235 4.506 4.740 0.001 0.000 0.255 119 N C 1.068 176.472 175.510 -0.177 0.000 1.008 119 N CA 1.577 54.468 53.050 -0.265 0.000 0.742 119 N CB -1.102 37.121 38.487 -0.440 0.000 0.906 119 N HN 1.199 nan 8.380 nan 0.000 0.541 120 G N -1.531 107.219 108.800 -0.083 0.000 2.254 120 G HA2 -0.277 3.684 3.960 0.001 0.000 0.225 120 G HA3 -0.277 3.684 3.960 0.001 0.000 0.225 120 G C -0.032 174.865 174.900 -0.004 0.000 1.003 120 G CA 0.395 45.469 45.100 -0.043 0.000 0.622 120 G HN 0.851 nan 8.290 nan 0.000 0.507 121 S N 2.626 118.335 115.700 0.015 0.000 2.422 121 S HA 0.668 5.139 4.470 0.001 0.000 0.308 121 S C -2.534 172.122 174.600 0.093 0.000 1.097 121 S CA -1.259 56.981 58.200 0.067 0.000 1.099 121 S CB 1.455 64.719 63.200 0.106 0.000 0.976 121 S HN 0.147 nan 8.310 nan 0.000 0.471 122 P HA 0.156 nan 4.420 nan 0.000 0.267 122 P C -0.005 177.325 177.300 0.051 0.000 1.205 122 P CA -0.053 63.080 63.100 0.055 0.000 0.765 122 P CB 0.971 32.701 31.700 0.050 0.000 0.828 123 S N 1.526 117.243 115.700 0.030 0.000 2.728 123 S HA 0.511 4.981 4.470 0.001 0.000 0.257 123 S C 0.476 175.076 174.600 -0.001 0.000 1.060 123 S CA 0.117 58.320 58.200 0.005 0.000 1.126 123 S CB 0.004 63.182 63.200 -0.035 0.000 1.099 123 S HN 0.609 nan 8.310 nan 0.000 0.617 124 G N 0.354 109.164 108.800 0.016 0.000 2.616 124 G HA2 0.520 4.481 3.960 0.001 0.000 0.294 124 G HA3 0.520 4.481 3.960 0.001 0.000 0.294 124 G C -2.143 172.799 174.900 0.070 0.000 1.489 124 G CA -0.170 44.956 45.100 0.043 0.000 0.836 124 G HN 0.787 nan 8.290 nan 0.000 0.527 125 V N 1.463 121.432 119.914 0.092 0.000 2.709 125 V HA 0.929 5.050 4.120 0.001 0.000 0.308 125 V C -1.350 174.811 176.094 0.112 0.000 1.062 125 V CA -0.838 61.503 62.300 0.068 0.000 0.901 125 V CB 1.570 33.449 31.823 0.095 0.000 1.003 125 V HN 1.453 nan 8.190 nan 0.000 0.425 126 Y N 3.001 123.297 120.300 -0.006 0.000 2.615 126 Y HA 0.844 5.394 4.550 0.001 0.000 0.341 126 Y C -0.917 174.890 175.900 -0.156 0.000 1.089 126 Y CA -1.354 56.700 58.100 -0.076 0.000 1.049 126 Y CB 1.618 40.036 38.460 -0.069 0.000 1.296 126 Y HN 0.602 nan 8.280 nan 0.000 0.470 127 Q N 1.899 121.711 119.800 0.020 0.000 2.293 127 Q HA 0.721 5.062 4.340 0.001 0.000 0.261 127 Q C -0.934 174.962 176.000 -0.174 0.000 0.960 127 Q CA -0.409 55.282 55.803 -0.186 0.000 0.882 127 Q CB 1.479 30.061 28.738 -0.261 0.000 1.275 127 Q HN 1.076 nan 8.270 nan 0.000 0.445 128 C N 0.860 119.929 119.300 -0.385 0.000 3.323 128 C HA 1.059 5.520 4.460 0.001 0.000 0.324 128 C C -0.915 173.736 174.990 -0.564 0.000 1.428 128 C CA -0.559 58.206 59.018 -0.422 0.000 1.368 128 C CB 1.051 28.581 27.740 -0.351 0.000 1.731 128 C HN 0.979 nan 8.230 nan 0.000 0.455 129 A N 1.331 123.902 122.820 -0.415 0.000 2.374 129 A HA 0.766 5.087 4.320 0.001 0.000 0.317 129 A C -0.536 176.903 177.584 -0.241 0.000 1.094 129 A CA -0.540 51.320 52.037 -0.295 0.000 0.765 129 A CB 1.247 20.133 19.000 -0.190 0.000 1.268 129 A HN 1.391 nan 8.150 nan 0.000 0.438 130 M N 3.131 122.668 119.600 -0.106 0.000 2.217 130 M HA 0.244 4.724 4.480 0.001 0.000 0.352 130 M C 0.414 176.657 176.300 -0.095 0.000 1.376 130 M CA -0.098 55.165 55.300 -0.061 0.000 1.107 130 M CB 0.334 32.906 32.600 -0.046 0.000 1.723 130 M HN 0.699 nan 8.290 nan 0.000 0.461 131 R N 4.776 125.230 120.500 -0.077 0.000 2.774 131 R HA 0.147 4.487 4.340 0.001 0.000 0.269 131 R C -1.918 174.334 176.300 -0.079 0.000 1.068 131 R CA -1.212 54.846 56.100 -0.070 0.000 1.180 131 R CB -0.409 29.870 30.300 -0.034 0.000 1.077 131 R HN 0.517 nan 8.270 nan 0.000 0.513 132 P HA -0.127 nan 4.420 nan 0.000 0.218 132 P C 0.406 177.694 177.300 -0.020 0.000 1.148 132 P CA 1.334 64.400 63.100 -0.056 0.000 0.822 132 P CB 0.086 31.777 31.700 -0.014 0.000 0.784 133 N N -1.855 116.882 118.700 0.063 0.000 2.362 133 N HA -0.100 4.640 4.740 0.001 0.000 0.204 133 N C 0.108 175.846 175.510 0.380 0.000 1.166 133 N CA -0.068 53.102 53.050 0.200 0.000 0.831 133 N CB -1.443 37.156 38.487 0.186 0.000 1.008 133 N HN 0.242 nan 8.380 nan 0.000 0.472 134 H N -2.111 117.073 119.070 0.191 0.000 3.211 134 H HA -0.174 4.382 4.556 0.001 0.000 0.240 134 H C -0.057 175.454 175.328 0.305 0.000 1.148 134 H CA 1.407 57.613 56.048 0.263 0.000 1.160 134 H CB -2.103 27.868 29.762 0.348 0.000 1.232 134 H HN 0.669 nan 8.280 nan 0.000 0.321 135 T N -1.373 113.348 114.554 0.278 0.000 2.893 135 T HA 0.686 5.036 4.350 0.001 0.000 0.279 135 T C 0.340 175.087 174.700 0.079 0.000 0.991 135 T CA -0.866 61.344 62.100 0.184 0.000 0.950 135 T CB 2.318 71.242 68.868 0.092 0.000 1.223 135 T HN 0.099 nan 8.240 nan 0.000 0.585 136 I N 0.435 121.042 120.570 0.062 0.000 2.533 136 I HA 0.405 4.575 4.170 0.001 0.000 0.290 136 I C 0.633 176.774 176.117 0.040 0.000 1.056 136 I CA -0.500 60.795 61.300 -0.009 0.000 1.057 136 I CB 2.377 40.334 38.000 -0.072 0.000 1.240 136 I HN 0.714 nan 8.210 nan 0.000 0.423 137 K N 3.594 123.973 120.400 -0.035 0.000 2.437 137 K HA 0.228 4.549 4.320 0.001 0.000 0.198 137 K C 0.892 177.443 176.600 -0.082 0.000 1.024 137 K CA -0.153 56.110 56.287 -0.039 0.000 1.148 137 K CB 0.378 32.821 32.500 -0.094 0.000 0.860 137 K HN 0.832 nan 8.250 nan 0.000 0.515 138 G N 1.125 109.842 108.800 -0.137 0.000 2.661 138 G HA2 -0.069 3.892 3.960 0.001 0.000 0.292 138 G HA3 -0.069 3.892 3.960 0.001 0.000 0.292 138 G C -0.204 174.535 174.900 -0.269 0.000 0.781 138 G CA -0.050 44.805 45.100 -0.407 0.000 1.860 138 G HN 0.033 nan 8.290 nan 0.000 0.512 139 S N 2.793 118.451 115.700 -0.070 0.000 3.517 139 S HA 0.226 4.696 4.470 0.001 0.000 0.284 139 S C 0.607 175.324 174.600 0.194 0.000 1.260 139 S CA -0.799 57.508 58.200 0.177 0.000 0.975 139 S CB -0.649 62.608 63.200 0.095 0.000 1.540 139 S HN 0.324 nan 8.310 nan 0.000 0.506 140 F N 2.501 122.418 119.950 -0.057 0.000 2.637 140 F HA -0.072 4.456 4.527 0.001 0.000 0.372 140 F C 1.303 177.108 175.800 0.008 0.000 1.107 140 F CA -0.253 57.700 58.000 -0.077 0.000 1.325 140 F CB 0.002 38.908 39.000 -0.157 0.000 1.016 140 F HN 0.411 nan 8.300 nan 0.000 0.593 141 L N 4.012 125.313 121.223 0.131 0.000 2.855 141 L HA -0.020 4.321 4.340 0.001 0.000 0.257 141 L C 0.412 177.342 176.870 0.100 0.000 1.206 141 L CA -0.023 54.863 54.840 0.076 0.000 1.042 141 L CB -1.224 40.837 42.059 0.002 0.000 1.321 141 L HN 0.529 nan 8.230 nan 0.000 0.417 142 N N 1.333 120.152 118.700 0.197 0.000 2.650 142 N HA -0.185 4.555 4.740 0.001 0.000 0.272 142 N C 0.709 176.306 175.510 0.145 0.000 1.058 142 N CA 0.781 53.959 53.050 0.214 0.000 0.765 142 N CB -0.757 37.843 38.487 0.188 0.000 0.902 142 N HN 0.626 nan 8.380 nan 0.000 0.551 143 G N -0.976 107.890 108.800 0.110 0.000 2.621 143 G HA2 0.201 4.161 3.960 0.001 0.000 0.209 143 G HA3 0.201 4.161 3.960 0.001 0.000 0.209 143 G C -0.145 174.852 174.900 0.160 0.000 1.379 143 G CA 0.376 45.557 45.100 0.135 0.000 0.766 143 G HN 0.371 nan 8.290 nan 0.000 0.599 144 S N -0.542 115.217 115.700 0.099 0.000 2.552 144 S HA 0.440 4.910 4.470 0.001 0.000 0.314 144 S C -0.462 174.186 174.600 0.080 0.000 1.099 144 S CA -0.650 57.606 58.200 0.093 0.000 1.070 144 S CB 0.581 63.830 63.200 0.082 0.000 0.998 144 S HN 0.530 nan 8.310 nan 0.000 0.474 145 C N 4.274 123.699 119.300 0.208 0.000 2.637 145 C HA 0.627 5.087 4.460 0.001 0.000 0.418 145 C C 1.558 176.691 174.990 0.239 0.000 1.319 145 C CA 1.353 60.604 59.018 0.388 0.000 1.949 145 C CB -0.947 27.049 27.740 0.426 0.000 2.639 145 C HN 1.429 nan 8.230 nan 0.000 0.594 146 G N 4.705 113.666 108.800 0.268 0.000 2.141 146 G HA2 -0.143 3.818 3.960 0.001 0.000 0.195 146 G HA3 -0.143 3.818 3.960 0.001 0.000 0.195 146 G C 0.051 174.984 174.900 0.055 0.000 1.012 146 G CA 0.221 45.324 45.100 0.005 0.000 0.696 146 G HN 0.942 nan 8.290 nan 0.000 0.508 147 S N -1.212 114.606 115.700 0.198 0.000 2.624 147 S HA 0.748 5.218 4.470 0.001 0.000 0.263 147 S C 0.601 175.346 174.600 0.242 0.000 1.287 147 S CA 0.108 58.424 58.200 0.193 0.000 0.990 147 S CB 2.060 65.380 63.200 0.199 0.000 0.950 147 S HN 1.673 nan 8.310 nan 0.000 0.561 148 V N -1.079 119.001 119.914 0.276 0.000 2.823 148 V HA 0.972 5.092 4.120 0.001 0.000 0.312 148 V C 0.037 176.447 176.094 0.527 0.000 1.072 148 V CA -0.764 61.746 62.300 0.349 0.000 0.937 148 V CB 1.298 33.278 31.823 0.262 0.000 1.013 148 V HN 0.868 nan 8.190 nan 0.000 0.430 149 G N 3.414 112.545 108.800 0.553 0.000 2.371 149 G HA2 0.831 4.792 3.960 0.001 0.000 0.326 149 G HA3 0.831 4.792 3.960 0.001 0.000 0.326 149 G C -1.140 173.972 174.900 0.354 0.000 1.127 149 G CA -0.542 44.829 45.100 0.452 0.000 0.885 149 G HN 1.615 nan 8.290 nan 0.000 0.477 150 F N -0.514 119.528 119.950 0.153 0.000 2.779 150 F HA 0.651 5.179 4.527 0.001 0.000 0.316 150 F C -1.136 174.644 175.800 -0.033 0.000 1.164 150 F CA -1.562 56.400 58.000 -0.063 0.000 0.924 150 F CB 1.362 40.186 39.000 -0.292 0.000 1.348 150 F HN 0.364 nan 8.300 nan 0.000 0.467 151 N N 0.436 119.059 118.700 -0.129 0.000 2.405 151 N HA 0.664 5.404 4.740 0.001 0.000 0.285 151 N C -1.834 173.349 175.510 -0.544 0.000 1.262 151 N CA -0.535 52.265 53.050 -0.416 0.000 0.773 151 N CB 2.966 41.341 38.487 -0.188 0.000 1.490 151 N HN 0.676 nan 8.380 nan 0.000 0.486 152 I N 1.091 120.957 120.570 -1.173 0.000 2.439 152 I HA 0.215 4.386 4.170 0.001 0.000 0.285 152 I C -0.973 174.842 176.117 -0.503 0.000 1.021 152 I CA -0.597 60.287 61.300 -0.693 0.000 1.091 152 I CB 1.680 39.334 38.000 -0.576 0.000 1.242 152 I HN 0.158 nan 8.210 nan 0.000 0.439 153 D N 7.869 128.079 120.400 -0.315 0.000 2.473 153 D HA 0.298 4.938 4.640 0.001 0.000 0.226 153 D C -0.139 175.999 176.300 -0.270 0.000 1.089 153 D CA -0.114 53.656 54.000 -0.383 0.000 0.883 153 D CB 1.020 41.595 40.800 -0.376 0.000 1.029 153 D HN 0.415 nan 8.370 nan 0.000 0.517 154 Y N 1.047 121.367 120.300 0.034 0.000 2.837 154 Y HA -0.394 4.156 4.550 0.001 0.000 0.470 154 Y C 1.615 177.522 175.900 0.012 0.000 1.162 154 Y CA 1.286 59.407 58.100 0.035 0.000 2.664 154 Y CB -1.317 37.159 38.460 0.027 0.000 1.182 154 Y HN 0.459 nan 8.280 nan 0.000 0.621 155 D N -0.421 120.087 120.400 0.179 0.000 2.433 155 D HA 0.212 4.852 4.640 0.001 0.000 0.211 155 D C 0.357 176.675 176.300 0.030 0.000 1.114 155 D CA 0.684 54.730 54.000 0.078 0.000 0.837 155 D CB -0.368 40.474 40.800 0.071 0.000 0.984 155 D HN 0.397 nan 8.370 nan 0.000 0.505 156 C N 1.627 120.942 119.300 0.024 0.000 2.369 156 C HA 0.561 5.021 4.460 0.001 0.000 0.358 156 C C 0.172 175.103 174.990 -0.098 0.000 1.274 156 C CA -0.397 58.611 59.018 -0.017 0.000 1.935 156 C CB 0.221 27.959 27.740 -0.002 0.000 2.431 156 C HN 0.079 nan 8.230 nan 0.000 0.545 157 V N 6.872 126.721 119.914 -0.109 0.000 2.406 157 V HA 0.300 4.421 4.120 0.001 0.000 0.272 157 V C 0.453 176.394 176.094 -0.255 0.000 1.043 157 V CA 0.265 62.400 62.300 -0.275 0.000 0.915 157 V CB 1.530 33.072 31.823 -0.470 0.000 0.988 157 V HN 0.979 nan 8.190 nan 0.000 0.466 158 S N 5.773 121.319 115.700 -0.257 0.000 2.461 158 S HA 0.564 5.034 4.470 0.001 0.000 0.322 158 S C -0.506 174.031 174.600 -0.104 0.000 1.063 158 S CA -0.327 57.813 58.200 -0.100 0.000 1.120 158 S CB 0.040 63.194 63.200 -0.077 0.000 0.968 158 S HN 0.445 nan 8.310 nan 0.000 0.467 159 F N 1.912 121.991 119.950 0.215 0.000 2.410 159 F HA 0.263 4.790 4.527 0.001 0.000 0.348 159 F C 1.508 177.334 175.800 0.045 0.000 1.106 159 F CA -0.811 57.276 58.000 0.146 0.000 1.163 159 F CB 0.636 39.697 39.000 0.102 0.000 1.129 159 F HN 0.718 nan 8.300 nan 0.000 0.516 160 C N 1.567 120.952 119.300 0.141 0.000 3.757 160 C HA 0.439 4.899 4.460 0.001 0.000 0.358 160 C C -0.441 174.592 174.990 0.070 0.000 1.484 160 C CA -0.655 58.380 59.018 0.028 0.000 1.862 160 C CB -1.119 26.537 27.740 -0.141 0.000 2.654 160 C HN 0.731 nan 8.230 nan 0.000 0.699 161 Y N 0.884 121.107 120.300 -0.129 0.000 2.571 161 Y HA 0.701 5.251 4.550 0.001 0.000 0.341 161 Y C -1.202 174.713 175.900 0.026 0.000 1.076 161 Y CA -1.110 56.954 58.100 -0.060 0.000 1.029 161 Y CB 1.617 39.880 38.460 -0.327 0.000 1.308 161 Y HN 0.265 nan 8.280 nan 0.000 0.461 162 M N 5.400 124.527 119.600 -0.787 0.000 2.271 162 M HA 0.296 4.777 4.480 0.001 0.000 0.285 162 M C -1.928 173.864 176.300 -0.846 0.000 1.059 162 M CA -0.725 54.239 55.300 -0.559 0.000 0.940 162 M CB 1.193 33.567 32.600 -0.377 0.000 1.636 162 M HN 0.990 nan 8.290 nan 0.000 0.460 163 H N 3.355 122.147 119.070 -0.463 0.000 2.848 163 H HA 0.186 4.743 4.556 0.001 0.000 0.341 163 H C -0.155 175.013 175.328 -0.266 0.000 1.060 163 H CA 1.275 57.238 56.048 -0.142 0.000 1.444 163 H CB 0.616 30.561 29.762 0.304 0.000 1.446 163 H HN 0.666 nan 8.280 nan 0.000 0.583 164 H N 4.259 122.938 119.070 -0.652 0.000 2.408 164 H HA 0.151 4.707 4.556 0.001 0.000 0.271 164 H C 0.405 175.668 175.328 -0.110 0.000 0.957 164 H CA 0.889 56.798 56.048 -0.231 0.000 1.170 164 H CB 0.619 30.312 29.762 -0.116 0.000 1.458 164 H HN 0.652 nan 8.280 nan 0.000 0.491 165 M N -0.242 119.270 119.600 -0.147 0.000 3.008 165 M HA 0.389 4.870 4.480 0.001 0.000 0.271 165 M C -1.481 174.916 176.300 0.162 0.000 1.265 165 M CA -0.815 54.535 55.300 0.084 0.000 0.817 165 M CB 3.341 36.007 32.600 0.111 0.000 1.638 165 M HN -0.098 nan 8.290 nan 0.000 0.479 166 E N 1.402 121.694 120.200 0.152 0.000 2.166 166 E HA 0.534 4.884 4.350 0.001 0.000 0.275 166 E C -1.631 174.931 176.600 -0.064 0.000 0.941 166 E CA -0.799 55.614 56.400 0.022 0.000 0.784 166 E CB 1.593 31.313 29.700 0.035 0.000 1.115 166 E HN 0.566 nan 8.360 nan 0.000 0.399 167 L N 5.703 126.834 121.223 -0.154 0.000 2.375 167 L HA 0.265 4.606 4.340 0.001 0.000 0.271 167 L C -1.635 175.175 176.870 -0.101 0.000 1.107 167 L CA -2.399 52.350 54.840 -0.152 0.000 0.806 167 L CB 0.647 42.570 42.059 -0.226 0.000 1.146 167 L HN 0.611 nan 8.230 nan 0.000 0.447 168 P HA -0.112 nan 4.420 nan 0.000 0.231 168 P C 1.148 178.423 177.300 -0.041 0.000 1.154 168 P CA 0.893 63.970 63.100 -0.038 0.000 0.762 168 P CB 0.059 31.748 31.700 -0.018 0.000 0.790 169 T N -5.988 108.531 114.554 -0.059 0.000 3.060 169 T HA 0.362 4.712 4.350 0.001 0.000 0.249 169 T C 1.538 176.191 174.700 -0.079 0.000 1.079 169 T CA 0.643 62.710 62.100 -0.054 0.000 1.013 169 T CB -0.426 68.416 68.868 -0.044 0.000 0.975 169 T HN 0.206 nan 8.240 nan 0.000 0.518 170 G N 0.858 109.587 108.800 -0.117 0.000 2.194 170 G HA2 -0.199 3.761 3.960 0.001 0.000 0.236 170 G HA3 -0.199 3.761 3.960 0.001 0.000 0.236 170 G C 0.165 174.889 174.900 -0.293 0.000 0.987 170 G CA 0.157 45.167 45.100 -0.151 0.000 0.635 170 G HN 1.480 nan 8.290 nan 0.000 0.520 171 V N -1.528 118.211 119.914 -0.292 0.000 2.973 171 V HA 0.907 5.028 4.120 0.001 0.000 0.314 171 V C 0.275 176.074 176.094 -0.492 0.000 1.066 171 V CA -1.226 60.859 62.300 -0.357 0.000 1.021 171 V CB 1.230 32.966 31.823 -0.146 0.000 1.076 171 V HN 0.328 nan 8.190 nan 0.000 0.462 172 H N 1.287 120.333 119.070 -0.040 0.000 2.479 172 H HA 0.873 5.430 4.556 0.001 0.000 0.335 172 H C 0.193 175.567 175.328 0.075 0.000 1.142 172 H CA 0.345 56.421 56.048 0.048 0.000 1.234 172 H CB 1.633 31.449 29.762 0.089 0.000 1.503 172 H HN 1.169 nan 8.280 nan 0.000 0.510 173 A N 1.446 124.386 122.820 0.200 0.000 2.401 173 A HA 0.830 5.151 4.320 0.001 0.000 0.310 173 A C -0.051 177.758 177.584 0.374 0.000 1.075 173 A CA 0.010 52.205 52.037 0.263 0.000 0.746 173 A CB 1.512 20.480 19.000 -0.053 0.000 1.277 173 A HN 0.871 nan 8.150 nan 0.000 0.425 174 G N -0.738 108.330 108.800 0.447 0.000 2.706 174 G HA2 0.643 4.603 3.960 0.001 0.000 0.307 174 G HA3 0.643 4.603 3.960 0.001 0.000 0.307 174 G C -0.945 173.812 174.900 -0.239 0.000 1.307 174 G CA -0.119 44.974 45.100 -0.012 0.000 0.790 174 G HN 0.845 nan 8.290 nan 0.000 0.503 175 T N 0.315 114.636 114.554 -0.389 0.000 2.916 175 T HA 0.574 4.924 4.350 0.001 0.000 0.292 175 T C -0.736 173.818 174.700 -0.243 0.000 1.064 175 T CA -0.308 61.508 62.100 -0.474 0.000 1.011 175 T CB 1.701 70.151 68.868 -0.697 0.000 1.152 175 T HN 0.777 nan 8.240 nan 0.000 0.510 176 D N 0.517 120.676 120.400 -0.402 0.000 2.478 176 D HA 0.203 4.844 4.640 0.001 0.000 0.269 176 D C 0.885 176.989 176.300 -0.327 0.000 1.232 176 D CA -0.728 53.122 54.000 -0.250 0.000 1.059 176 D CB 0.389 41.000 40.800 -0.316 0.000 1.104 176 D HN 0.156 nan 8.370 nan 0.000 0.566 177 L N -0.563 120.391 121.223 -0.448 0.000 2.645 177 L HA 0.099 4.440 4.340 0.001 0.000 0.235 177 L C 1.248 177.762 176.870 -0.592 0.000 1.150 177 L CA 0.899 55.252 54.840 -0.812 0.000 0.911 177 L CB -1.244 39.742 42.059 -1.788 0.000 1.077 177 L HN 0.592 nan 8.230 nan 0.000 0.438 178 E N -0.510 119.512 120.200 -0.297 0.000 2.481 178 E HA 0.174 4.525 4.350 0.001 0.000 0.198 178 E C 1.444 177.966 176.600 -0.130 0.000 1.027 178 E CA 0.546 56.875 56.400 -0.118 0.000 0.900 178 E CB 0.344 30.002 29.700 -0.069 0.000 0.993 178 E HN 0.401 nan 8.360 nan 0.000 0.482 179 G N 1.384 110.062 108.800 -0.203 0.000 2.179 179 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 179 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 179 G C -0.071 174.676 174.900 -0.256 0.000 0.977 179 G CA 0.399 45.372 45.100 -0.210 0.000 0.641 179 G HN 0.212 nan 8.290 nan 0.000 0.533 180 K N 0.195 120.445 120.400 -0.249 0.000 2.258 180 K HA 0.550 4.871 4.320 0.001 0.000 0.284 180 K C 0.189 176.622 176.600 -0.278 0.000 1.051 180 K CA -0.763 55.404 56.287 -0.201 0.000 0.923 180 K CB 0.868 33.268 32.500 -0.167 0.000 1.046 180 K HN 0.080 nan 8.250 nan 0.000 0.474 181 F N 1.629 121.439 119.950 -0.233 0.000 2.535 181 F HA -0.023 4.505 4.527 0.001 0.000 0.332 181 F C 0.418 176.123 175.800 -0.159 0.000 1.208 181 F CA 0.512 58.421 58.000 -0.152 0.000 1.330 181 F CB 0.308 39.294 39.000 -0.024 0.000 1.167 181 F HN 0.370 nan 8.300 nan 0.000 0.597 182 Y N 1.145 121.660 120.300 0.358 0.000 2.331 182 Y HA 0.524 5.074 4.550 0.001 0.000 0.338 182 Y C 0.576 176.689 175.900 0.355 0.000 0.976 182 Y CA -0.241 58.056 58.100 0.329 0.000 1.137 182 Y CB 1.072 39.797 38.460 0.442 0.000 1.172 182 Y HN 0.796 nan 8.280 nan 0.000 0.478 183 G N 4.386 113.162 108.800 -0.040 0.000 2.661 183 G HA2 -0.124 3.837 3.960 0.001 0.000 0.685 183 G HA3 -0.124 3.837 3.960 0.001 0.000 0.685 183 G C -2.946 171.613 174.900 -0.569 0.000 1.298 183 G CA -1.250 43.648 45.100 -0.336 0.000 0.855 183 G HN 0.479 nan 8.290 nan 0.000 0.560 184 P HA 0.502 nan 4.420 nan 0.000 0.214 184 P C -0.892 175.886 177.300 -0.870 0.000 1.826 184 P CA -0.031 62.632 63.100 -0.727 0.000 0.977 184 P CB -0.610 30.761 31.700 -0.549 0.000 1.930 185 F N 0.504 120.304 119.950 -0.249 0.000 2.579 185 F HA 0.555 5.083 4.527 0.001 0.000 0.324 185 F C 0.679 175.995 175.800 -0.807 0.000 1.058 185 F CA -1.310 56.417 58.000 -0.455 0.000 0.944 185 F CB 1.766 40.498 39.000 -0.447 0.000 1.245 185 F HN -0.078 nan 8.300 nan 0.000 0.477 186 V N -2.147 117.479 119.914 -0.480 0.000 3.102 186 V HA 0.536 4.656 4.120 0.001 0.000 0.312 186 V C -0.172 175.720 176.094 -0.337 0.000 1.135 186 V CA -0.869 61.146 62.300 -0.475 0.000 1.022 186 V CB 1.963 33.690 31.823 -0.162 0.000 1.056 186 V HN 0.654 nan 8.190 nan 0.000 0.436 187 D N 1.206 121.559 120.400 -0.079 0.000 2.370 187 D HA 0.096 4.736 4.640 0.001 0.000 0.256 187 D C 0.508 176.946 176.300 0.230 0.000 1.197 187 D CA 0.616 54.733 54.000 0.195 0.000 0.922 187 D CB -0.196 40.737 40.800 0.223 0.000 0.911 187 D HN 0.593 nan 8.370 nan 0.000 0.517 188 R N -0.490 120.070 120.500 0.100 0.000 2.854 188 R HA 0.352 4.692 4.340 0.001 0.000 0.271 188 R C 0.174 176.492 176.300 0.031 0.000 0.994 188 R CA -0.789 55.357 56.100 0.076 0.000 0.945 188 R CB 0.974 31.305 30.300 0.052 0.000 1.194 188 R HN -0.244 nan 8.270 nan 0.000 0.476 189 Q N 1.687 121.498 119.800 0.019 0.000 2.642 189 Q HA 0.063 4.404 4.340 0.001 0.000 0.319 189 Q C -0.388 175.614 176.000 0.003 0.000 1.030 189 Q CA 0.204 56.010 55.803 0.005 0.000 0.943 189 Q CB 0.250 28.988 28.738 -0.000 0.000 1.323 189 Q HN 0.671 nan 8.270 nan 0.000 0.419 190 T N -2.958 111.599 114.554 0.005 0.000 2.829 190 T HA 0.688 5.038 4.350 0.001 0.000 0.282 190 T C 0.164 174.867 174.700 0.006 0.000 0.990 190 T CA -0.866 61.236 62.100 0.004 0.000 1.028 190 T CB 1.908 70.778 68.868 0.003 0.000 0.951 190 T HN 0.220 nan 8.240 nan 0.000 0.460 191 A N 3.991 126.815 122.820 0.006 0.000 2.454 191 A HA 0.525 4.845 4.320 0.001 0.000 0.260 191 A C 0.440 178.036 177.584 0.020 0.000 1.106 191 A CA -0.535 51.507 52.037 0.009 0.000 0.780 191 A CB -0.128 18.876 19.000 0.006 0.000 1.044 191 A HN 0.976 nan 8.150 nan 0.000 0.498 192 Q N 0.949 120.770 119.800 0.036 0.000 2.501 192 Q HA 0.821 5.161 4.340 0.001 0.000 0.288 192 Q C -0.951 175.108 176.000 0.099 0.000 1.051 192 Q CA -0.934 54.912 55.803 0.072 0.000 0.788 192 Q CB 2.121 30.923 28.738 0.105 0.000 1.469 192 Q HN 1.060 nan 8.270 nan 0.000 0.416 193 A N 0.400 123.308 122.820 0.146 0.000 2.498 193 A HA 0.873 5.194 4.320 0.001 0.000 0.298 193 A C -1.037 176.720 177.584 0.289 0.000 1.075 193 A CA -0.321 51.808 52.037 0.154 0.000 0.714 193 A CB 1.714 20.765 19.000 0.084 0.000 1.299 193 A HN 0.920 nan 8.150 nan 0.000 0.407 194 A N 0.478 123.454 122.820 0.260 0.000 2.304 194 A HA 0.681 5.002 4.320 0.001 0.000 0.271 194 A C 0.879 178.578 177.584 0.192 0.000 1.091 194 A CA 0.251 52.496 52.037 0.346 0.000 0.812 194 A CB 0.002 19.137 19.000 0.225 0.000 1.056 194 A HN 1.907 nan 8.150 nan 0.000 0.489 195 G N -0.424 108.484 108.800 0.181 0.000 2.588 195 G HA2 0.445 4.405 3.960 0.001 0.000 0.278 195 G HA3 0.445 4.405 3.960 0.001 0.000 0.278 195 G C 0.156 175.106 174.900 0.085 0.000 1.307 195 G CA -0.043 45.120 45.100 0.105 0.000 1.016 195 G HN 0.796 nan 8.290 nan 0.000 0.503 196 T N 0.539 115.127 114.554 0.057 0.000 2.933 196 T HA 0.075 4.425 4.350 0.001 0.000 0.306 196 T C 0.165 174.884 174.700 0.032 0.000 1.045 196 T CA 0.395 62.518 62.100 0.038 0.000 1.143 196 T CB 0.718 69.604 68.868 0.030 0.000 1.003 196 T HN 0.486 nan 8.240 nan 0.000 0.540 197 D N 3.138 123.548 120.400 0.016 0.000 2.344 197 D HA 0.207 4.848 4.640 0.001 0.000 0.253 197 D C 0.361 176.650 176.300 -0.019 0.000 1.255 197 D CA -0.200 53.798 54.000 -0.003 0.000 0.894 197 D CB 0.245 41.037 40.800 -0.014 0.000 1.067 197 D HN 0.602 nan 8.370 nan 0.000 0.492 198 T N 0.117 114.652 114.554 -0.033 0.000 2.930 198 T HA 0.584 4.934 4.350 0.001 0.000 0.290 198 T C 0.192 174.810 174.700 -0.138 0.000 1.052 198 T CA -0.878 61.187 62.100 -0.058 0.000 1.017 198 T CB 1.410 70.267 68.868 -0.018 0.000 1.137 198 T HN 0.136 nan 8.240 nan 0.000 0.511 199 T N 2.182 116.580 114.554 -0.259 0.000 2.882 199 T HA 0.423 4.774 4.350 0.001 0.000 0.287 199 T C 0.360 174.866 174.700 -0.323 0.000 0.992 199 T CA -0.684 61.145 62.100 -0.452 0.000 1.076 199 T CB 0.224 68.442 68.868 -1.083 0.000 0.961 199 T HN 0.512 nan 8.240 nan 0.000 0.490 200 I N 4.253 124.683 120.570 -0.235 0.000 2.260 200 I HA 0.065 4.235 4.170 0.001 0.000 0.297 200 I C 1.638 177.729 176.117 -0.044 0.000 1.143 200 I CA -0.019 61.214 61.300 -0.111 0.000 1.271 200 I CB -0.110 37.830 38.000 -0.100 0.000 1.461 200 I HN 0.731 nan 8.210 nan 0.000 0.530 201 T N 4.893 119.490 114.554 0.071 0.000 2.699 201 T HA -0.216 4.134 4.350 0.001 0.000 0.268 201 T C 1.895 176.725 174.700 0.218 0.000 1.036 201 T CA 1.398 63.672 62.100 0.291 0.000 1.147 201 T CB -0.093 69.028 68.868 0.422 0.000 0.862 201 T HN 0.533 nan 8.240 nan 0.000 0.446 202 L N 1.683 122.976 121.223 0.117 0.000 2.131 202 L HA -0.048 4.293 4.340 0.001 0.000 0.210 202 L C 1.814 178.741 176.870 0.094 0.000 1.092 202 L CA 1.700 56.584 54.840 0.074 0.000 0.759 202 L CB -0.684 41.317 42.059 -0.097 0.000 0.903 202 L HN 0.076 nan 8.230 nan 0.000 0.435 203 N N -0.843 117.901 118.700 0.072 0.000 2.250 203 N HA -0.069 4.671 4.740 0.001 0.000 0.181 203 N C 1.852 177.457 175.510 0.159 0.000 1.017 203 N CA 1.482 54.595 53.050 0.105 0.000 0.866 203 N CB -0.327 38.186 38.487 0.042 0.000 0.985 203 N HN 0.269 nan 8.380 nan 0.000 0.429 204 V N 1.533 121.530 119.914 0.137 0.000 2.343 204 V HA -0.157 3.964 4.120 0.001 0.000 0.247 204 V C 2.312 178.547 176.094 0.235 0.000 1.051 204 V CA 1.155 63.569 62.300 0.190 0.000 1.036 204 V CB -0.520 31.446 31.823 0.239 0.000 0.654 204 V HN 0.230 nan 8.190 nan 0.000 0.451 205 L N 0.107 121.448 121.223 0.197 0.000 2.017 205 L HA -0.142 4.198 4.340 0.001 0.000 0.208 205 L C 2.783 179.814 176.870 0.269 0.000 1.073 205 L CA 1.562 56.500 54.840 0.164 0.000 0.745 205 L CB -0.849 41.309 42.059 0.166 0.000 0.894 205 L HN 0.353 nan 8.230 nan 0.000 0.432 206 A N -0.624 122.362 122.820 0.277 0.000 1.908 206 A HA -0.290 4.030 4.320 0.001 0.000 0.218 206 A C 2.015 179.738 177.584 0.232 0.000 1.181 206 A CA 1.790 53.988 52.037 0.268 0.000 0.627 206 A CB -1.119 18.005 19.000 0.207 0.000 0.818 206 A HN 0.628 nan 8.150 nan 0.000 0.445 207 W N 0.485 121.777 121.300 -0.015 0.000 2.363 207 W HA -0.091 4.569 4.660 0.001 0.000 0.296 207 W C 1.785 178.164 176.519 -0.234 0.000 1.212 207 W CA 1.647 58.897 57.345 -0.160 0.000 1.260 207 W CB -0.219 29.191 29.460 -0.084 0.000 1.131 207 W HN 0.256 nan 8.180 nan 0.000 0.530 208 L N -0.981 120.192 121.223 -0.082 0.000 2.141 208 L HA -0.235 4.105 4.340 0.001 0.000 0.209 208 L C 2.187 178.900 176.870 -0.262 0.000 1.094 208 L CA 1.109 55.734 54.840 -0.358 0.000 0.763 208 L CB -1.016 40.837 42.059 -0.343 0.000 0.908 208 L HN -0.022 nan 8.230 nan 0.000 0.437 209 Y N 0.006 120.226 120.300 -0.134 0.000 2.200 209 Y HA -0.202 4.348 4.550 0.001 0.000 0.290 209 Y C 2.654 178.417 175.900 -0.228 0.000 1.137 209 Y CA 1.227 59.251 58.100 -0.126 0.000 1.163 209 Y CB -0.556 37.855 38.460 -0.082 0.000 0.988 209 Y HN 0.117 nan 8.280 nan 0.000 0.518 210 A N -0.064 122.633 122.820 -0.205 0.000 1.902 210 A HA -0.148 4.173 4.320 0.001 0.000 0.217 210 A C 2.447 179.694 177.584 -0.561 0.000 1.181 210 A CA 1.763 53.515 52.037 -0.474 0.000 0.623 210 A CB -1.242 17.223 19.000 -0.891 0.000 0.818 210 A HN 0.404 nan 8.150 nan 0.000 0.443 211 A N -0.555 121.887 122.820 -0.631 0.000 1.908 211 A HA -0.037 4.283 4.320 0.001 0.000 0.218 211 A C 2.254 179.694 177.584 -0.241 0.000 1.181 211 A CA 1.865 53.601 52.037 -0.502 0.000 0.627 211 A CB -0.990 17.698 19.000 -0.521 0.000 0.818 211 A HN 0.381 nan 8.150 nan 0.000 0.445 212 V N 0.278 120.095 119.914 -0.161 0.000 2.261 212 V HA -0.298 3.822 4.120 0.001 0.000 0.246 212 V C 2.441 178.461 176.094 -0.124 0.000 1.047 212 V CA 2.196 64.409 62.300 -0.143 0.000 1.015 212 V CB -0.700 31.050 31.823 -0.122 0.000 0.642 212 V HN 0.602 nan 8.190 nan 0.000 0.446 213 I N 0.987 121.489 120.570 -0.113 0.000 2.194 213 I HA -0.262 3.909 4.170 0.001 0.000 0.246 213 I C 1.532 177.590 176.117 -0.099 0.000 1.093 213 I CA 1.584 62.829 61.300 -0.092 0.000 1.355 213 I CB -0.493 37.455 38.000 -0.086 0.000 1.046 213 I HN 0.409 nan 8.210 nan 0.000 0.413 214 N N 0.949 119.563 118.700 -0.143 0.000 2.362 214 N HA 0.111 4.851 4.740 0.001 0.000 0.204 214 N C 1.255 176.715 175.510 -0.083 0.000 1.166 214 N CA 0.912 53.900 53.050 -0.102 0.000 0.831 214 N CB 0.644 39.060 38.487 -0.118 0.000 1.008 214 N HN 0.498 nan 8.380 nan 0.000 0.472 215 G N 0.066 108.811 108.800 -0.091 0.000 2.176 215 G HA2 -0.245 3.715 3.960 0.001 0.000 0.253 215 G HA3 -0.245 3.715 3.960 0.001 0.000 0.253 215 G C -0.327 174.525 174.900 -0.079 0.000 0.979 215 G CA -0.155 44.900 45.100 -0.076 0.000 0.641 215 G HN 0.325 nan 8.290 nan 0.000 0.530 216 D N 0.688 121.035 120.400 -0.089 0.000 2.317 216 D HA 0.488 5.128 4.640 0.001 0.000 0.252 216 D C 1.541 177.725 176.300 -0.194 0.000 1.174 216 D CA 0.028 54.001 54.000 -0.045 0.000 0.866 216 D CB 0.419 41.216 40.800 -0.005 0.000 1.127 216 D HN 0.654 nan 8.370 nan 0.000 0.467 217 R N 3.837 124.163 120.500 -0.291 0.000 2.504 217 R HA 0.054 4.394 4.340 0.001 0.000 0.396 217 R C 1.452 177.302 176.300 -0.749 0.000 0.896 217 R CA -0.490 55.195 56.100 -0.691 0.000 1.152 217 R CB -0.795 29.253 30.300 -0.420 0.000 1.681 217 R HN 0.484 nan 8.270 nan 0.000 0.537 218 W N 1.629 122.648 121.300 -0.470 0.000 2.364 218 W HA -0.143 4.518 4.660 0.001 0.000 0.281 218 W C 0.480 176.848 176.519 -0.252 0.000 1.219 218 W CA 0.624 57.806 57.345 -0.272 0.000 1.220 218 W CB -0.641 28.768 29.460 -0.086 0.000 1.127 218 W HN 0.115 nan 8.180 nan 0.000 0.556 219 F N 0.483 119.951 119.950 -0.803 0.000 2.780 219 F HA 0.354 4.881 4.527 0.001 0.000 0.299 219 F C 1.218 176.796 175.800 -0.370 0.000 1.146 219 F CA -0.638 56.875 58.000 -0.811 0.000 1.428 219 F CB -1.381 36.844 39.000 -1.292 0.000 1.115 219 F HN -0.330 nan 8.300 nan 0.000 0.583 220 L N 2.102 122.884 121.223 -0.735 0.000 2.474 220 L HA 0.129 4.470 4.340 0.001 0.000 0.259 220 L C -0.106 176.622 176.870 -0.237 0.000 1.232 220 L CA -0.249 54.336 54.840 -0.424 0.000 0.821 220 L CB 0.257 42.027 42.059 -0.482 0.000 1.108 220 L HN 0.422 nan 8.230 nan 0.000 0.495 221 N N -0.890 117.693 118.700 -0.196 0.000 2.934 221 N HA 0.246 4.987 4.740 0.001 0.000 0.253 221 N C -0.372 174.997 175.510 -0.233 0.000 1.466 221 N CA -1.067 51.844 53.050 -0.232 0.000 0.858 221 N CB 0.842 39.186 38.487 -0.238 0.000 1.459 221 N HN 0.472 nan 8.380 nan 0.000 0.532 222 R N -0.789 119.492 120.500 -0.366 0.000 2.300 222 R HA 0.337 4.677 4.340 0.001 0.000 0.199 222 R C -0.226 176.055 176.300 -0.031 0.000 0.920 222 R CA -0.229 55.747 56.100 -0.206 0.000 1.046 222 R CB -0.329 29.849 30.300 -0.203 0.000 0.984 222 R HN 0.364 nan 8.270 nan 0.000 0.493 223 F N 1.149 121.088 119.950 -0.018 0.000 2.444 223 F HA 0.166 4.694 4.527 0.001 0.000 0.331 223 F C 1.152 176.945 175.800 -0.013 0.000 1.167 223 F CA -0.314 57.681 58.000 -0.009 0.000 1.262 223 F CB 1.103 40.103 39.000 -0.000 0.000 1.196 223 F HN -0.073 nan 8.300 nan 0.000 0.583 224 T N -0.375 114.300 114.554 0.201 0.000 2.773 224 T HA 0.572 4.923 4.350 0.001 0.000 0.278 224 T C -0.870 173.875 174.700 0.075 0.000 1.011 224 T CA -0.330 61.829 62.100 0.099 0.000 1.014 224 T CB 2.007 70.912 68.868 0.061 0.000 1.293 224 T HN 0.726 nan 8.240 nan 0.000 0.554 225 T N 0.146 114.732 114.554 0.053 0.000 2.769 225 T HA 0.615 4.966 4.350 0.001 0.000 0.306 225 T C -0.952 173.783 174.700 0.058 0.000 1.400 225 T CA -0.184 61.951 62.100 0.058 0.000 1.007 225 T CB 1.175 70.104 68.868 0.102 0.000 1.392 225 T HN 1.036 nan 8.240 nan 0.000 0.500 226 T N 1.289 115.885 114.554 0.071 0.000 2.934 226 T HA 0.491 4.841 4.350 0.001 0.000 0.283 226 T C 1.369 176.142 174.700 0.122 0.000 1.005 226 T CA -0.741 61.402 62.100 0.072 0.000 1.041 226 T CB 1.125 70.026 68.868 0.056 0.000 1.042 226 T HN 0.421 nan 8.240 nan 0.000 0.505 227 L N 1.628 122.918 121.223 0.112 0.000 2.012 227 L HA -0.073 4.267 4.340 0.001 0.000 0.210 227 L C 2.139 179.123 176.870 0.190 0.000 1.073 227 L CA 1.898 56.837 54.840 0.165 0.000 0.748 227 L CB -1.301 40.825 42.059 0.112 0.000 0.891 227 L HN 0.690 nan 8.230 nan 0.000 0.431 228 N N -0.084 118.685 118.700 0.114 0.000 2.043 228 N HA -0.228 4.513 4.740 0.001 0.000 0.193 228 N C 1.674 177.228 175.510 0.074 0.000 1.037 228 N CA 1.721 54.819 53.050 0.080 0.000 0.851 228 N CB -0.622 37.895 38.487 0.049 0.000 1.027 228 N HN 0.509 nan 8.380 nan 0.000 0.422 229 D N -0.251 120.196 120.400 0.079 0.000 2.117 229 D HA -0.152 4.489 4.640 0.001 0.000 0.197 229 D C 1.855 178.196 176.300 0.069 0.000 0.987 229 D CA 0.646 54.681 54.000 0.058 0.000 0.829 229 D CB -0.243 40.589 40.800 0.053 0.000 0.961 229 D HN 0.191 nan 8.370 nan 0.000 0.460 230 F N 1.181 121.142 119.950 0.018 0.000 2.069 230 F HA -0.190 4.338 4.527 0.001 0.000 0.298 230 F C 1.955 177.775 175.800 0.033 0.000 1.113 230 F CA 1.520 59.532 58.000 0.019 0.000 1.214 230 F CB -0.675 38.340 39.000 0.025 0.000 0.978 230 F HN -0.068 nan 8.300 nan 0.000 0.474 231 N N 0.937 119.579 118.700 -0.096 0.000 2.149 231 N HA -0.188 4.552 4.740 0.001 0.000 0.188 231 N C 1.953 177.361 175.510 -0.171 0.000 1.019 231 N CA 1.569 54.514 53.050 -0.175 0.000 0.857 231 N CB -0.849 37.665 38.487 0.045 0.000 0.997 231 N HN 0.467 nan 8.380 nan 0.000 0.426 232 L N 0.585 121.753 121.223 -0.091 0.000 2.042 232 L HA -0.100 4.240 4.340 0.001 0.000 0.210 232 L C 1.893 178.715 176.870 -0.079 0.000 1.076 232 L CA 1.514 56.318 54.840 -0.061 0.000 0.749 232 L CB -0.680 41.363 42.059 -0.027 0.000 0.893 232 L HN -0.086 nan 8.230 nan 0.000 0.432 233 V N 0.358 120.201 119.914 -0.118 0.000 2.358 233 V HA -0.215 3.906 4.120 0.001 0.000 0.246 233 V C 2.901 178.951 176.094 -0.073 0.000 1.047 233 V CA 1.452 63.719 62.300 -0.055 0.000 1.035 233 V CB -1.373 30.404 31.823 -0.078 0.000 0.658 233 V HN 0.661 nan 8.190 nan 0.000 0.452 234 A N -0.228 122.372 122.820 -0.366 0.000 1.869 234 A HA -0.345 3.976 4.320 0.001 0.000 0.218 234 A C 2.258 179.829 177.584 -0.022 0.000 1.203 234 A CA 2.743 54.574 52.037 -0.343 0.000 0.638 234 A CB -0.628 18.053 19.000 -0.533 0.000 0.831 234 A HN 0.479 nan 8.150 nan 0.000 0.450 235 M N -1.033 118.545 119.600 -0.036 0.000 2.149 235 M HA -0.177 4.303 4.480 0.001 0.000 0.261 235 M C 2.227 178.533 176.300 0.009 0.000 1.064 235 M CA 2.074 57.384 55.300 0.017 0.000 1.102 235 M CB -0.239 32.357 32.600 -0.006 0.000 1.369 235 M HN 0.540 nan 8.290 nan 0.000 0.408 236 K N -0.258 120.123 120.400 -0.030 0.000 2.209 236 K HA -0.177 4.144 4.320 0.001 0.000 0.204 236 K C 0.645 177.091 176.600 -0.258 0.000 1.048 236 K CA 1.360 57.558 56.287 -0.147 0.000 0.940 236 K CB 0.047 32.430 32.500 -0.196 0.000 0.729 236 K HN 0.348 nan 8.250 nan 0.000 0.451 237 Y N 0.582 120.881 120.300 -0.002 0.000 2.524 237 Y HA 0.230 4.780 4.550 0.001 0.000 0.266 237 Y C 0.055 176.063 175.900 0.181 0.000 1.180 237 Y CA -0.240 57.895 58.100 0.058 0.000 1.244 237 Y CB 0.283 38.731 38.460 -0.020 0.000 1.125 237 Y HN 0.140 nan 8.280 nan 0.000 0.524 238 N N -0.073 118.751 118.700 0.208 0.000 2.815 238 N HA -0.256 4.485 4.740 0.001 0.000 0.249 238 N C -1.276 174.364 175.510 0.216 0.000 1.114 238 N CA 0.289 53.440 53.050 0.167 0.000 0.717 238 N CB -1.175 37.379 38.487 0.112 0.000 1.074 238 N HN 0.273 nan 8.380 nan 0.000 0.555 239 Y N 0.848 121.175 120.300 0.045 0.000 2.420 239 Y HA 0.318 4.868 4.550 0.001 0.000 0.334 239 Y C 0.850 176.769 175.900 0.032 0.000 1.094 239 Y CA -0.469 57.654 58.100 0.039 0.000 1.126 239 Y CB 0.848 39.327 38.460 0.032 0.000 1.217 239 Y HN -0.071 nan 8.280 nan 0.000 0.462 240 E N 4.917 125.217 120.200 0.167 0.000 2.392 240 E HA 0.108 4.458 4.350 0.001 0.000 0.264 240 E C -2.403 174.308 176.600 0.185 0.000 1.024 240 E CA -1.768 54.718 56.400 0.143 0.000 0.903 240 E CB 0.344 30.120 29.700 0.126 0.000 0.963 240 E HN 0.285 nan 8.360 nan 0.000 0.432 241 P HA 0.107 nan 4.420 nan 0.000 0.278 241 P C -0.406 177.029 177.300 0.224 0.000 1.238 241 P CA -0.571 62.613 63.100 0.139 0.000 0.794 241 P CB 0.788 32.538 31.700 0.083 0.000 0.955 242 L N 3.616 125.016 121.223 0.294 0.000 2.265 242 L HA 0.281 4.621 4.340 0.001 0.000 0.288 242 L C 0.932 177.883 176.870 0.134 0.000 1.058 242 L CA 0.279 55.313 54.840 0.325 0.000 0.809 242 L CB 0.497 42.795 42.059 0.399 0.000 1.179 242 L HN 0.482 nan 8.230 nan 0.000 0.429 243 T N 0.650 115.148 114.554 -0.094 0.000 2.847 243 T HA 0.183 4.534 4.350 0.001 0.000 0.279 243 T C 0.777 175.407 174.700 -0.118 0.000 0.984 243 T CA -0.350 61.631 62.100 -0.198 0.000 0.988 243 T CB 1.003 69.631 68.868 -0.400 0.000 1.040 243 T HN 0.566 nan 8.240 nan 0.000 0.528 244 Q N 0.790 120.551 119.800 -0.065 0.000 2.170 244 Q HA -0.152 4.189 4.340 0.001 0.000 0.203 244 Q C 1.710 177.710 176.000 -0.001 0.000 0.976 244 Q CA 2.383 58.180 55.803 -0.011 0.000 0.858 244 Q CB -0.697 28.040 28.738 -0.001 0.000 0.907 244 Q HN 0.872 nan 8.270 nan 0.000 0.433 245 D N -1.085 119.292 120.400 -0.038 0.000 2.144 245 D HA -0.220 4.420 4.640 0.001 0.000 0.199 245 D C 1.340 177.727 176.300 0.144 0.000 0.984 245 D CA 1.514 55.535 54.000 0.035 0.000 0.834 245 D CB -0.828 39.996 40.800 0.039 0.000 0.955 245 D HN 0.393 nan 8.370 nan 0.000 0.465 246 H N 0.563 119.668 119.070 0.057 0.000 2.387 246 H HA -0.058 4.499 4.556 0.001 0.000 0.299 246 H C 2.405 177.766 175.328 0.056 0.000 1.099 246 H CA 1.371 57.458 56.048 0.064 0.000 1.315 246 H CB -0.783 29.030 29.762 0.084 0.000 1.380 246 H HN 0.269 nan 8.280 nan 0.000 0.513 247 V N 0.659 120.670 119.914 0.162 0.000 2.667 247 V HA -0.131 3.989 4.120 0.001 0.000 0.252 247 V C 1.641 177.774 176.094 0.066 0.000 1.065 247 V CA 1.858 64.216 62.300 0.096 0.000 1.083 247 V CB -0.059 31.802 31.823 0.063 0.000 0.692 247 V HN 0.149 nan 8.190 nan 0.000 0.468 248 D N 0.885 121.325 120.400 0.066 0.000 2.097 248 D HA -0.139 4.501 4.640 0.001 0.000 0.195 248 D C 2.092 178.419 176.300 0.044 0.000 0.989 248 D CA 2.211 56.239 54.000 0.046 0.000 0.827 248 D CB -0.292 40.536 40.800 0.048 0.000 0.966 248 D HN 0.549 nan 8.370 nan 0.000 0.456 249 I N 0.652 121.265 120.570 0.072 0.000 2.399 249 I HA -0.246 3.924 4.170 0.001 0.000 0.254 249 I C 2.028 178.162 176.117 0.027 0.000 1.146 249 I CA 0.736 62.074 61.300 0.064 0.000 1.412 249 I CB -0.096 37.958 38.000 0.090 0.000 1.076 249 I HN -0.035 nan 8.210 nan 0.000 0.432 250 L N 0.085 121.315 121.223 0.012 0.000 2.591 250 L HA 0.101 4.441 4.340 0.001 0.000 0.228 250 L C 2.373 179.157 176.870 -0.143 0.000 1.133 250 L CA 0.180 54.977 54.840 -0.072 0.000 0.880 250 L CB -0.535 41.511 42.059 -0.022 0.000 1.033 250 L HN 0.232 nan 8.230 nan 0.000 0.450 251 G N 1.488 110.248 108.800 -0.068 0.000 2.587 251 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 251 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 251 G C -0.653 174.183 174.900 -0.107 0.000 1.240 251 G CA 0.751 45.810 45.100 -0.068 0.000 0.794 251 G HN 0.250 nan 8.290 nan 0.000 0.580 252 P HA -0.135 nan 4.420 nan 0.000 0.217 252 P C 2.039 179.249 177.300 -0.150 0.000 1.158 252 P CA 1.027 64.078 63.100 -0.082 0.000 0.887 252 P CB -0.205 31.469 31.700 -0.043 0.000 0.792 253 L N -1.790 119.277 121.223 -0.259 0.000 2.291 253 L HA -0.081 4.259 4.340 0.001 0.000 0.214 253 L C 2.547 179.082 176.870 -0.560 0.000 1.120 253 L CA 1.144 55.727 54.840 -0.428 0.000 0.799 253 L CB -0.639 41.045 42.059 -0.625 0.000 0.925 253 L HN 0.022 nan 8.230 nan 0.000 0.446 254 S N -0.744 114.682 115.700 -0.457 0.000 2.377 254 S HA -0.063 4.408 4.470 0.001 0.000 0.223 254 S C 2.152 176.701 174.600 -0.084 0.000 1.030 254 S CA 0.993 59.054 58.200 -0.232 0.000 0.970 254 S CB -0.010 63.127 63.200 -0.105 0.000 0.830 254 S HN 0.450 nan 8.310 nan 0.000 0.473 255 A N 1.317 124.086 122.820 -0.086 0.000 1.849 255 A HA -0.114 4.206 4.320 0.001 0.000 0.217 255 A C 1.502 179.064 177.584 -0.037 0.000 1.202 255 A CA 1.202 53.213 52.037 -0.045 0.000 0.629 255 A CB -0.937 18.039 19.000 -0.040 0.000 0.834 255 A HN 0.652 nan 8.150 nan 0.000 0.447 256 Q N -1.594 118.175 119.800 -0.052 0.000 2.722 256 Q HA 0.160 4.500 4.340 0.001 0.000 0.214 256 Q C 1.448 177.438 176.000 -0.018 0.000 1.109 256 Q CA 1.655 57.436 55.803 -0.036 0.000 1.066 256 Q CB 0.279 28.988 28.738 -0.048 0.000 1.290 256 Q HN 0.987 nan 8.270 nan 0.000 0.620 257 T N -2.832 111.722 114.554 0.000 0.000 10.821 257 T HA -0.332 4.019 4.350 0.001 0.000 0.414 257 T C 1.053 175.771 174.700 0.030 0.000 1.476 257 T CA 2.388 64.507 62.100 0.031 0.000 2.451 257 T CB -2.220 66.721 68.868 0.121 0.000 2.897 257 T HN 1.871 nan 8.240 nan 0.000 1.057 258 G N 1.506 110.324 108.800 0.030 0.000 2.179 258 G HA2 -0.204 3.757 3.960 0.001 0.000 0.257 258 G HA3 -0.204 3.757 3.960 0.001 0.000 0.257 258 G C 0.031 174.953 174.900 0.037 0.000 1.010 258 G CA 0.420 45.533 45.100 0.022 0.000 0.736 258 G HN 1.219 nan 8.290 nan 0.000 0.513 259 I N 0.996 121.624 120.570 0.096 0.000 2.362 259 I HA 0.602 4.772 4.170 0.001 0.000 0.289 259 I C 0.830 177.040 176.117 0.155 0.000 0.994 259 I CA -0.671 60.684 61.300 0.092 0.000 1.158 259 I CB 1.764 39.798 38.000 0.058 0.000 1.315 259 I HN 0.251 nan 8.210 nan 0.000 0.451 260 A N 5.518 128.388 122.820 0.082 0.000 2.425 260 A HA 0.292 4.612 4.320 0.001 0.000 0.249 260 A C 1.314 178.964 177.584 0.111 0.000 1.084 260 A CA -0.396 51.689 52.037 0.081 0.000 0.781 260 A CB 0.582 19.604 19.000 0.038 0.000 1.019 260 A HN 0.656 nan 8.150 nan 0.000 0.490 261 V N 2.758 122.748 119.914 0.126 0.000 2.250 261 V HA -0.315 3.806 4.120 0.001 0.000 0.250 261 V C 2.377 178.467 176.094 -0.007 0.000 1.060 261 V CA 2.536 64.909 62.300 0.121 0.000 1.030 261 V CB -1.067 30.798 31.823 0.070 0.000 0.643 261 V HN 0.817 nan 8.190 nan 0.000 0.445 262 L N -0.150 121.060 121.223 -0.023 0.000 2.275 262 L HA -0.156 4.184 4.340 0.001 0.000 0.215 262 L C 2.257 179.095 176.870 -0.053 0.000 1.119 262 L CA 1.362 56.165 54.840 -0.062 0.000 0.790 262 L CB -0.589 41.459 42.059 -0.017 0.000 0.919 262 L HN 0.405 nan 8.230 nan 0.000 0.443 263 D N 0.159 120.542 120.400 -0.028 0.000 2.091 263 D HA -0.206 4.435 4.640 0.001 0.000 0.199 263 D C 2.130 178.385 176.300 -0.075 0.000 0.980 263 D CA 1.096 55.080 54.000 -0.027 0.000 0.831 263 D CB 0.101 40.891 40.800 -0.018 0.000 0.987 263 D HN 0.038 nan 8.370 nan 0.000 0.460 264 M N 0.020 119.547 119.600 -0.122 0.000 2.108 264 M HA -0.128 4.353 4.480 0.001 0.000 0.261 264 M C 2.165 178.346 176.300 -0.199 0.000 1.066 264 M CA 1.307 56.476 55.300 -0.218 0.000 1.107 264 M CB -0.632 31.712 32.600 -0.426 0.000 1.356 264 M HN 0.166 nan 8.290 nan 0.000 0.406 265 C N -0.167 118.972 119.300 -0.268 0.000 2.413 265 C HA -0.116 4.345 4.460 0.001 0.000 0.277 265 C C 2.865 177.773 174.990 -0.138 0.000 1.265 265 C CA 1.000 59.721 59.018 -0.495 0.000 1.752 265 C CB -1.870 25.352 27.740 -0.863 0.000 1.998 265 C HN 0.718 nan 8.230 nan 0.000 0.489 266 A N 0.300 123.097 122.820 -0.039 0.000 1.930 266 A HA 0.112 4.432 4.320 0.001 0.000 0.217 266 A C 2.350 179.980 177.584 0.076 0.000 1.175 266 A CA 1.896 53.980 52.037 0.078 0.000 0.627 266 A CB -0.749 18.318 19.000 0.112 0.000 0.815 266 A HN 0.570 nan 8.150 nan 0.000 0.443 267 A N -0.440 122.388 122.820 0.013 0.000 1.902 267 A HA -0.036 4.284 4.320 0.001 0.000 0.217 267 A C 2.175 179.768 177.584 0.015 0.000 1.181 267 A CA 1.435 53.484 52.037 0.020 0.000 0.623 267 A CB -0.513 18.501 19.000 0.024 0.000 0.818 267 A HN 0.499 nan 8.150 nan 0.000 0.443 268 L N -0.574 120.648 121.223 -0.002 0.000 2.109 268 L HA -0.147 4.193 4.340 0.001 0.000 0.207 268 L C 2.600 179.466 176.870 -0.006 0.000 1.086 268 L CA 1.971 56.805 54.840 -0.010 0.000 0.760 268 L CB -0.339 41.757 42.059 0.062 0.000 0.910 268 L HN 0.570 nan 8.230 nan 0.000 0.437 269 K N 0.306 120.765 120.400 0.098 0.000 2.063 269 K HA -0.294 4.027 4.320 0.001 0.000 0.208 269 K C 1.906 178.484 176.600 -0.035 0.000 1.048 269 K CA 2.024 58.337 56.287 0.044 0.000 0.928 269 K CB -0.125 32.467 32.500 0.154 0.000 0.713 269 K HN 0.345 nan 8.250 nan 0.000 0.442 270 E N 0.511 120.727 120.200 0.027 0.000 2.150 270 E HA -0.146 4.205 4.350 0.001 0.000 0.193 270 E C 2.094 178.688 176.600 -0.010 0.000 0.985 270 E CA 0.717 57.140 56.400 0.039 0.000 0.814 270 E CB 0.013 29.775 29.700 0.104 0.000 0.752 270 E HN 0.363 nan 8.360 nan 0.000 0.466 271 L N 0.493 121.689 121.223 -0.045 0.000 2.093 271 L HA -0.172 4.169 4.340 0.001 0.000 0.208 271 L C 2.476 179.253 176.870 -0.155 0.000 1.085 271 L CA 0.694 55.502 54.840 -0.054 0.000 0.755 271 L CB -0.323 41.684 42.059 -0.086 0.000 0.904 271 L HN 0.250 nan 8.230 nan 0.000 0.435 272 L N -0.723 120.303 121.223 -0.328 0.000 2.017 272 L HA -0.227 4.114 4.340 0.001 0.000 0.208 272 L C 2.636 179.082 176.870 -0.708 0.000 1.073 272 L CA 1.449 55.875 54.840 -0.691 0.000 0.745 272 L CB -0.534 40.901 42.059 -1.040 0.000 0.894 272 L HN 0.344 nan 8.230 nan 0.000 0.432 273 Q N -0.724 118.828 119.800 -0.414 0.000 2.297 273 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 273 Q C 1.384 177.377 176.000 -0.010 0.000 0.962 273 Q CA 0.850 56.579 55.803 -0.124 0.000 0.879 273 Q CB 0.059 28.792 28.738 -0.008 0.000 0.947 273 Q HN 0.456 nan 8.270 nan 0.000 0.462 274 N N -0.651 118.041 118.700 -0.013 0.000 2.171 274 N HA 0.100 4.840 4.740 0.001 0.000 0.212 274 N C 0.067 175.614 175.510 0.061 0.000 1.184 274 N CA 0.644 53.722 53.050 0.046 0.000 0.888 274 N CB 1.269 39.800 38.487 0.073 0.000 1.038 274 N HN 0.213 nan 8.380 nan 0.000 0.517 275 G N 1.365 110.189 108.800 0.039 0.000 2.804 275 G HA2 -0.281 3.680 3.960 0.001 0.000 0.230 275 G HA3 -0.281 3.680 3.960 0.001 0.000 0.230 275 G C 0.401 175.380 174.900 0.132 0.000 1.386 275 G CA -0.117 45.026 45.100 0.071 0.000 0.875 275 G HN 0.221 nan 8.290 nan 0.000 0.557 276 M N 0.618 120.309 119.600 0.152 0.000 2.371 276 M HA 0.171 4.651 4.480 0.001 0.000 0.246 276 M C 0.840 177.198 176.300 0.098 0.000 1.103 276 M CA -0.011 55.432 55.300 0.239 0.000 1.010 276 M CB -0.075 32.692 32.600 0.278 0.000 1.457 276 M HN 0.608 nan 8.290 nan 0.000 0.486 277 N N 2.648 121.382 118.700 0.057 0.000 2.629 277 N HA -0.137 4.604 4.740 0.001 0.000 0.278 277 N C 0.198 175.686 175.510 -0.035 0.000 1.102 277 N CA 1.282 54.335 53.050 0.005 0.000 0.759 277 N CB -1.520 36.959 38.487 -0.014 0.000 0.911 277 N HN 0.691 nan 8.380 nan 0.000 0.553 278 G N 0.464 109.260 108.800 -0.006 0.000 2.344 278 G HA2 -0.206 3.754 3.960 0.001 0.000 0.204 278 G HA3 -0.206 3.754 3.960 0.001 0.000 0.204 278 G C 0.034 174.894 174.900 -0.067 0.000 0.347 278 G CA 1.100 46.189 45.100 -0.017 0.000 1.000 278 G HN 0.917 nan 8.290 nan 0.000 0.408 279 R N 0.294 120.776 120.500 -0.030 0.000 2.825 279 R HA 0.628 4.968 4.340 0.001 0.000 0.274 279 R C -0.136 176.223 176.300 0.098 0.000 1.026 279 R CA -0.108 55.935 56.100 -0.094 0.000 0.867 279 R CB 0.960 31.023 30.300 -0.396 0.000 1.268 279 R HN 0.877 nan 8.270 nan 0.000 0.491 280 T N -0.232 114.405 114.554 0.140 0.000 2.924 280 T HA 0.746 5.097 4.350 0.001 0.000 0.291 280 T C -0.304 174.665 174.700 0.448 0.000 1.045 280 T CA -0.748 61.513 62.100 0.269 0.000 1.015 280 T CB 1.218 70.189 68.868 0.171 0.000 1.103 280 T HN 0.356 nan 8.240 nan 0.000 0.496 281 I N 2.793 123.558 120.570 0.326 0.000 2.478 281 I HA 0.324 4.494 4.170 0.001 0.000 0.287 281 I C -0.400 175.705 176.117 -0.019 0.000 1.042 281 I CA -1.092 60.274 61.300 0.110 0.000 1.067 281 I CB 1.834 39.733 38.000 -0.169 0.000 1.233 281 I HN 0.587 nan 8.210 nan 0.000 0.431 282 L N 6.168 127.332 121.223 -0.099 0.000 3.858 282 L HA -0.301 4.040 4.340 0.001 0.000 0.425 282 L C 1.115 178.070 176.870 0.143 0.000 1.177 282 L CA 1.844 56.641 54.840 -0.072 0.000 0.943 282 L CB -1.833 40.028 42.059 -0.329 0.000 1.861 282 L HN 1.147 nan 8.230 nan 0.000 0.985 283 G N -3.059 105.835 108.800 0.157 0.000 4.391 283 G HA2 -0.296 3.664 3.960 0.001 0.000 0.210 283 G HA3 -0.296 3.664 3.960 0.001 0.000 0.210 283 G C 0.437 175.466 174.900 0.216 0.000 1.547 283 G CA 0.049 45.256 45.100 0.178 0.000 1.103 283 G HN 0.642 nan 8.290 nan 0.000 0.637 284 S N 1.596 117.474 115.700 0.297 0.000 2.553 284 S HA 0.318 4.789 4.470 0.001 0.000 0.293 284 S C 1.685 176.428 174.600 0.238 0.000 1.296 284 S CA 1.248 59.602 58.200 0.257 0.000 1.046 284 S CB 1.062 64.426 63.200 0.273 0.000 0.810 284 S HN 1.485 nan 8.310 nan 0.000 0.505 285 T N -0.801 113.849 114.554 0.161 0.000 3.107 285 T HA 0.283 4.633 4.350 0.001 0.000 0.249 285 T C 0.483 175.266 174.700 0.140 0.000 1.096 285 T CA -0.260 61.926 62.100 0.144 0.000 1.012 285 T CB -0.544 68.379 68.868 0.093 0.000 0.977 285 T HN 0.552 nan 8.240 nan 0.000 0.527 286 I N -1.556 119.090 120.570 0.128 0.000 2.969 286 I HA 0.588 4.758 4.170 0.001 0.000 0.307 286 I C -1.254 174.867 176.117 0.007 0.000 1.149 286 I CA -2.250 59.094 61.300 0.073 0.000 1.008 286 I CB 1.094 39.099 38.000 0.008 0.000 1.232 286 I HN -0.230 nan 8.210 nan 0.000 0.435 287 L N 2.754 123.955 121.223 -0.036 0.000 2.410 287 L HA 0.297 4.637 4.340 0.001 0.000 0.273 287 L C 0.414 176.948 176.870 -0.560 0.000 1.152 287 L CA 0.462 55.164 54.840 -0.231 0.000 0.855 287 L CB -0.541 41.531 42.059 0.023 0.000 1.129 287 L HN 0.667 nan 8.230 nan 0.000 0.463 288 E N 2.511 121.928 120.200 -1.305 0.000 2.227 288 E HA 0.220 4.571 4.350 0.001 0.000 0.282 288 E C -0.223 176.012 176.600 -0.610 0.000 1.015 288 E CA -0.258 55.534 56.400 -1.014 0.000 0.823 288 E CB 0.829 29.667 29.700 -1.436 0.000 1.081 288 E HN 0.527 nan 8.360 nan 0.000 0.396 289 D N 3.100 123.298 120.400 -0.336 0.000 2.650 289 D HA 0.052 4.692 4.640 0.001 0.000 0.265 289 D C -0.346 175.863 176.300 -0.152 0.000 1.339 289 D CA -0.092 53.792 54.000 -0.193 0.000 0.816 289 D CB 0.030 40.708 40.800 -0.202 0.000 1.091 289 D HN 0.517 nan 8.370 nan 0.000 0.483 290 E N 0.066 120.158 120.200 -0.180 0.000 2.685 290 E HA 0.202 4.553 4.350 0.001 0.000 0.208 290 E C -0.852 175.601 176.600 -0.246 0.000 0.996 290 E CA -0.322 55.940 56.400 -0.229 0.000 1.054 290 E CB 0.500 30.005 29.700 -0.326 0.000 1.075 290 E HN 0.161 nan 8.360 nan 0.000 0.460 291 F N 1.020 120.950 119.950 -0.033 0.000 2.493 291 F HA 0.183 4.711 4.527 0.001 0.000 0.329 291 F C 0.952 176.807 175.800 0.091 0.000 1.126 291 F CA -0.921 57.123 58.000 0.075 0.000 0.937 291 F CB 1.646 40.786 39.000 0.234 0.000 1.146 291 F HN -0.171 nan 8.300 nan 0.000 0.442 292 T N 0.273 115.001 114.554 0.290 0.000 2.788 292 T HA 0.311 4.661 4.350 0.001 0.000 0.280 292 T C -2.107 172.734 174.700 0.235 0.000 0.984 292 T CA -1.785 60.446 62.100 0.217 0.000 0.972 292 T CB 1.523 70.509 68.868 0.196 0.000 1.039 292 T HN 0.231 nan 8.240 nan 0.000 0.530 293 P HA 0.018 nan 4.420 nan 0.000 0.217 293 P C 1.195 178.600 177.300 0.174 0.000 1.150 293 P CA 0.677 63.864 63.100 0.144 0.000 0.832 293 P CB -0.117 31.645 31.700 0.103 0.000 0.787 294 F N 0.629 120.620 119.950 0.070 0.000 2.146 294 F HA -0.160 4.367 4.527 0.001 0.000 0.298 294 F C 1.690 177.550 175.800 0.099 0.000 1.096 294 F CA 1.493 59.535 58.000 0.071 0.000 1.275 294 F CB -0.537 38.502 39.000 0.064 0.000 1.008 294 F HN -0.190 nan 8.300 nan 0.000 0.480 295 D N 0.392 120.963 120.400 0.286 0.000 2.116 295 D HA -0.192 4.448 4.640 0.001 0.000 0.193 295 D C 2.548 178.915 176.300 0.111 0.000 0.998 295 D CA 1.862 55.981 54.000 0.198 0.000 0.836 295 D CB -0.719 40.293 40.800 0.353 0.000 0.951 295 D HN 0.260 nan 8.370 nan 0.000 0.449 296 V N 0.809 120.816 119.914 0.155 0.000 2.343 296 V HA -0.193 3.927 4.120 0.001 0.000 0.247 296 V C 2.648 178.751 176.094 0.015 0.000 1.051 296 V CA 1.017 63.387 62.300 0.117 0.000 1.036 296 V CB -0.394 31.470 31.823 0.068 0.000 0.654 296 V HN 0.057 nan 8.190 nan 0.000 0.451 297 V N -0.062 119.821 119.914 -0.053 0.000 2.759 297 V HA -0.214 3.906 4.120 0.001 0.000 0.256 297 V C 2.432 178.412 176.094 -0.189 0.000 1.080 297 V CA 2.128 64.362 62.300 -0.112 0.000 1.101 297 V CB -0.745 31.016 31.823 -0.104 0.000 0.698 297 V HN 0.522 nan 8.190 nan 0.000 0.477 298 R N -0.098 120.225 120.500 -0.295 0.000 2.072 298 R HA -0.144 4.196 4.340 0.001 0.000 0.221 298 R C 2.442 178.672 176.300 -0.117 0.000 1.166 298 R CA 1.728 57.646 56.100 -0.302 0.000 0.917 298 R CB -0.500 29.561 30.300 -0.399 0.000 0.815 298 R HN 0.430 nan 8.270 nan 0.000 0.444 299 Q N -0.233 119.527 119.800 -0.067 0.000 2.062 299 Q HA -0.236 4.105 4.340 0.001 0.000 0.209 299 Q C 2.237 178.245 176.000 0.014 0.000 0.996 299 Q CA 2.398 58.183 55.803 -0.030 0.000 0.859 299 Q CB -0.080 28.625 28.738 -0.055 0.000 0.920 299 Q HN 0.550 nan 8.270 nan 0.000 0.415 300 C N -0.537 118.798 119.300 0.059 0.000 2.543 300 C HA 0.046 4.506 4.460 0.001 0.000 0.281 300 C C 1.013 176.012 174.990 0.015 0.000 1.276 300 C CA 0.292 59.349 59.018 0.064 0.000 1.700 300 C CB -0.174 27.609 27.740 0.072 0.000 2.093 300 C HN 0.443 nan 8.230 nan 0.000 0.488 301 S N -0.387 115.308 115.700 -0.008 0.000 2.720 301 S HA 0.571 5.042 4.470 0.001 0.000 0.278 301 S C -0.309 174.273 174.600 -0.029 0.000 1.172 301 S CA -0.320 57.869 58.200 -0.017 0.000 1.019 301 S CB 1.133 64.322 63.200 -0.018 0.000 1.049 301 S HN 0.588 nan 8.310 nan 0.000 0.483 302 G N 0.000 108.787 108.800 -0.021 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 302 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925