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 3bv6_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKVNEITRES WILSTFPEWG TWLNEEIEQT VVEPNTFSMW WLGCTGIWLK DATA SEQUENCE SAGNTNLSID FWCGTGKKTQ KNRLMNTQHQ MMRMGGVEAL QPNLRTSIFP DATA SEQUENCE LDPFAIKEID AVLASHDHAD HIDVNVAAAV LQNCGEHVKF IGPQACVDLW DATA SEQUENCE LGWGVPQERC IVAKVGDVLE IGDVKIRVLD SFDRTALVTL PKGVSSYDKA DATA SEQUENCE ILDGMDERAV NYLIETSGGS VYHSGDSHYS NYYAKHGNDY QIDVALLSYG DATA SEQUENCE ENPRGVTDKM TSSDVLRAAE SLDCQVVVPF HHDIWANFQN DPREIEVLWN DATA SEQUENCE MKKDRLQYQF APFFWQVGGK YTYPTDKGRM HYQHFRGFQD IFKNEPELPY DATA SEQUENCE KAFL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 K N 1.777 122.178 120.400 0.000 0.000 2.032 3 K HA -0.095 4.225 4.320 0.001 0.000 0.209 3 K C 1.980 178.581 176.600 0.003 0.000 1.048 3 K CA 2.069 58.358 56.287 0.003 0.000 0.927 3 K CB -0.510 31.992 32.500 0.003 0.000 0.712 3 K HN 0.540 nan 8.250 nan 0.000 0.441 4 V N -0.127 119.785 119.914 -0.003 0.000 2.594 4 V HA -0.202 3.918 4.120 0.001 0.000 0.253 4 V C 1.494 177.586 176.094 -0.003 0.000 1.069 4 V CA 1.771 64.067 62.300 -0.007 0.000 1.082 4 V CB -0.552 31.262 31.823 -0.014 0.000 0.680 4 V HN 0.207 nan 8.190 nan 0.000 0.469 5 N N 0.809 119.509 118.700 -0.001 0.000 2.409 5 N HA -0.043 4.698 4.740 0.001 0.000 0.179 5 N C 1.781 177.295 175.510 0.006 0.000 1.032 5 N CA 1.444 54.495 53.050 0.001 0.000 0.898 5 N CB -0.141 38.346 38.487 0.000 0.000 0.971 5 N HN 0.712 nan 8.380 nan 0.000 0.441 6 E N -0.114 120.091 120.200 0.008 0.000 2.442 6 E HA 0.131 4.482 4.350 0.001 0.000 0.195 6 E C 0.135 176.748 176.600 0.022 0.000 1.030 6 E CA 0.054 56.461 56.400 0.013 0.000 0.869 6 E CB 0.572 30.279 29.700 0.012 0.000 0.857 6 E HN 0.286 nan 8.360 nan 0.000 0.505 7 I N 2.004 122.589 120.570 0.024 0.000 2.395 7 I HA 0.070 4.240 4.170 0.001 0.000 0.289 7 I C 0.441 176.587 176.117 0.047 0.000 1.023 7 I CA -0.220 61.105 61.300 0.042 0.000 1.350 7 I CB 1.199 39.223 38.000 0.039 0.000 1.409 7 I HN -0.045 nan 8.210 nan 0.000 0.507 8 T N 2.139 116.739 114.554 0.075 0.000 2.916 8 T HA 0.359 4.710 4.350 0.001 0.000 0.292 8 T C 0.803 175.593 174.700 0.149 0.000 1.055 8 T CA -0.901 61.248 62.100 0.081 0.000 1.009 8 T CB 1.999 70.903 68.868 0.059 0.000 1.118 8 T HN 0.652 nan 8.240 nan 0.000 0.497 9 R N 0.428 121.018 120.500 0.150 0.000 2.103 9 R HA -0.188 4.153 4.340 0.001 0.000 0.242 9 R C 1.575 178.040 176.300 0.274 0.000 1.142 9 R CA 2.215 58.475 56.100 0.266 0.000 0.960 9 R CB -0.390 30.024 30.300 0.191 0.000 0.858 9 R HN 0.760 nan 8.270 nan 0.000 0.439 10 E N 0.133 120.415 120.200 0.137 0.000 2.106 10 E HA -0.135 4.215 4.350 0.001 0.000 0.192 10 E C 2.046 178.682 176.600 0.059 0.000 0.984 10 E CA 1.715 58.156 56.400 0.068 0.000 0.806 10 E CB -0.065 29.652 29.700 0.028 0.000 0.750 10 E HN 0.532 nan 8.360 nan 0.000 0.458 11 S N -0.471 115.285 115.700 0.093 0.000 2.395 11 S HA -0.140 4.331 4.470 0.001 0.000 0.225 11 S C 1.918 176.586 174.600 0.112 0.000 1.027 11 S CA 0.570 58.814 58.200 0.074 0.000 0.965 11 S CB -0.725 62.516 63.200 0.069 0.000 0.812 11 S HN 0.519 nan 8.310 nan 0.000 0.482 12 W N 2.661 123.972 121.300 0.018 0.000 2.354 12 W HA 0.010 4.670 4.660 0.001 0.000 0.315 12 W C 1.696 178.256 176.519 0.068 0.000 1.206 12 W CA 1.164 58.525 57.345 0.027 0.000 1.290 12 W CB -0.694 28.787 29.460 0.036 0.000 1.152 12 W HN 0.256 nan 8.180 nan 0.000 0.489 13 I N 0.642 121.048 120.570 -0.273 0.000 2.163 13 I HA -0.356 3.814 4.170 0.001 0.000 0.243 13 I C 2.513 178.521 176.117 -0.180 0.000 1.085 13 I CA 1.666 62.731 61.300 -0.391 0.000 1.347 13 I CB -0.819 37.032 38.000 -0.248 0.000 1.044 13 I HN 0.022 nan 8.210 nan 0.000 0.408 14 L N 0.316 121.468 121.223 -0.118 0.000 2.201 14 L HA -0.150 4.190 4.340 0.001 0.000 0.212 14 L C 2.528 179.337 176.870 -0.102 0.000 1.105 14 L CA 1.393 56.175 54.840 -0.096 0.000 0.775 14 L CB -0.550 41.465 42.059 -0.072 0.000 0.913 14 L HN 0.374 nan 8.230 nan 0.000 0.440 15 S N -2.997 112.633 115.700 -0.116 0.000 2.558 15 S HA -0.003 4.467 4.470 0.001 0.000 0.217 15 S C 1.560 176.050 174.600 -0.183 0.000 0.975 15 S CA 0.627 58.766 58.200 -0.103 0.000 0.912 15 S CB 0.116 63.293 63.200 -0.039 0.000 0.776 15 S HN 0.284 nan 8.310 nan 0.000 0.526 16 T N 0.563 114.908 114.554 -0.349 0.000 3.026 16 T HA 0.427 4.777 4.350 0.001 0.000 0.245 16 T C -0.221 174.053 174.700 -0.710 0.000 1.004 16 T CA 0.080 61.815 62.100 -0.608 0.000 1.069 16 T CB -0.023 68.196 68.868 -1.081 0.000 1.005 16 T HN 0.363 nan 8.240 nan 0.000 0.472 17 F N 2.270 122.048 119.950 -0.286 0.000 2.507 17 F HA 0.543 5.070 4.527 0.001 0.000 0.327 17 F C -2.047 173.633 175.800 -0.200 0.000 1.068 17 F CA -2.637 55.206 58.000 -0.261 0.000 0.965 17 F CB 0.481 39.253 39.000 -0.382 0.000 1.192 17 F HN -0.157 nan 8.300 nan 0.000 0.476 18 P HA 0.144 nan 4.420 nan 0.000 0.272 18 P C -0.104 177.245 177.300 0.081 0.000 1.230 18 P CA -0.155 62.974 63.100 0.048 0.000 0.788 18 P CB 1.030 32.756 31.700 0.044 0.000 0.949 19 E N 0.319 120.597 120.200 0.129 0.000 2.130 19 E HA -0.163 4.187 4.350 0.001 0.000 0.196 19 E C 0.881 177.670 176.600 0.314 0.000 0.998 19 E CA 1.753 58.245 56.400 0.153 0.000 0.806 19 E CB -0.353 29.476 29.700 0.216 0.000 0.738 19 E HN 0.548 nan 8.360 nan 0.000 0.459 20 W N 0.316 121.609 121.300 -0.012 0.000 3.239 20 W HA 0.430 5.090 4.660 0.001 0.000 0.348 20 W C 1.363 177.918 176.519 0.059 0.000 1.183 20 W CA 0.391 57.731 57.345 -0.008 0.000 1.819 20 W CB -0.319 29.145 29.460 0.007 0.000 1.091 20 W HN 0.201 nan 8.180 nan 0.000 0.629 21 G N 1.348 110.289 108.800 0.235 0.000 2.651 21 G HA2 -0.442 3.518 3.960 0.001 0.000 0.315 21 G HA3 -0.442 3.518 3.960 0.001 0.000 0.315 21 G C 1.021 176.029 174.900 0.179 0.000 1.258 21 G CA 2.134 47.327 45.100 0.155 0.000 1.002 21 G HN 0.372 nan 8.290 nan 0.000 0.551 22 T N -3.264 111.377 114.554 0.145 0.000 3.176 22 T HA 0.239 4.589 4.350 0.001 0.000 0.263 22 T C 1.443 176.209 174.700 0.109 0.000 1.021 22 T CA 0.853 63.010 62.100 0.096 0.000 0.905 22 T CB 0.051 68.934 68.868 0.026 0.000 1.057 22 T HN 0.702 nan 8.240 nan 0.000 0.558 23 W N 1.382 122.699 121.300 0.028 0.000 2.318 23 W HA -0.174 4.487 4.660 0.001 0.000 0.313 23 W C 1.369 177.884 176.519 -0.007 0.000 1.221 23 W CA 0.754 58.096 57.345 -0.005 0.000 1.266 23 W CB -0.574 28.861 29.460 -0.042 0.000 1.150 23 W HN 0.404 nan 8.180 nan 0.000 0.496 24 L N 1.772 123.212 121.223 0.362 0.000 2.179 24 L HA -0.090 4.250 4.340 0.001 0.000 0.208 24 L C 2.248 178.989 176.870 -0.216 0.000 1.096 24 L CA 1.680 56.611 54.840 0.152 0.000 0.779 24 L CB -1.174 41.035 42.059 0.250 0.000 0.922 24 L HN -0.096 nan 8.230 nan 0.000 0.443 25 N N -0.009 118.579 118.700 -0.186 0.000 2.036 25 N HA -0.245 4.496 4.740 0.001 0.000 0.195 25 N C 1.610 176.924 175.510 -0.326 0.000 1.037 25 N CA 1.987 54.850 53.050 -0.312 0.000 0.855 25 N CB -0.122 38.258 38.487 -0.179 0.000 1.033 25 N HN 0.536 nan 8.380 nan 0.000 0.423 26 E N 0.692 120.743 120.200 -0.248 0.000 2.077 26 E HA -0.205 4.145 4.350 0.001 0.000 0.193 26 E C 1.863 178.285 176.600 -0.297 0.000 0.989 26 E CA 0.906 57.149 56.400 -0.261 0.000 0.800 26 E CB -0.035 29.499 29.700 -0.277 0.000 0.746 26 E HN 0.299 nan 8.360 nan 0.000 0.452 27 E N 1.228 121.232 120.200 -0.327 0.000 2.038 27 E HA -0.197 4.153 4.350 0.001 0.000 0.195 27 E C 1.868 178.297 176.600 -0.285 0.000 1.000 27 E CA 1.318 57.563 56.400 -0.257 0.000 0.803 27 E CB -0.241 29.386 29.700 -0.123 0.000 0.750 27 E HN 0.231 nan 8.360 nan 0.000 0.448 28 I N 0.625 120.847 120.570 -0.581 0.000 2.127 28 I HA -0.285 3.885 4.170 0.001 0.000 0.241 28 I C 2.381 178.242 176.117 -0.427 0.000 1.075 28 I CA 1.752 62.533 61.300 -0.864 0.000 1.334 28 I CB -0.435 36.722 38.000 -1.405 0.000 1.040 28 I HN 0.215 nan 8.210 nan 0.000 0.405 29 E N 0.465 120.447 120.200 -0.363 0.000 2.085 29 E HA -0.278 4.073 4.350 0.001 0.000 0.194 29 E C 1.976 178.509 176.600 -0.111 0.000 0.994 29 E CA 1.161 57.442 56.400 -0.198 0.000 0.801 29 E CB -0.163 29.427 29.700 -0.184 0.000 0.743 29 E HN 0.603 nan 8.360 nan 0.000 0.453 30 Q N 0.268 119.994 119.800 -0.123 0.000 2.403 30 Q HA 0.043 4.384 4.340 0.001 0.000 0.203 30 Q C -0.097 175.890 176.000 -0.021 0.000 0.932 30 Q CA 0.231 55.988 55.803 -0.076 0.000 0.945 30 Q CB 0.548 29.220 28.738 -0.109 0.000 1.045 30 Q HN 0.030 nan 8.270 nan 0.000 0.511 31 T N 1.178 115.744 114.554 0.021 0.000 2.761 31 T HA 0.220 4.570 4.350 0.001 0.000 0.296 31 T C -0.243 174.525 174.700 0.113 0.000 0.934 31 T CA -0.184 61.990 62.100 0.123 0.000 1.091 31 T CB 1.186 70.252 68.868 0.330 0.000 0.896 31 T HN -0.141 nan 8.240 nan 0.000 0.515 32 V N 5.252 125.215 119.914 0.083 0.000 2.311 32 V HA 0.214 4.334 4.120 0.001 0.000 0.275 32 V C 0.377 176.516 176.094 0.076 0.000 1.022 32 V CA -0.890 61.452 62.300 0.069 0.000 0.830 32 V CB 0.924 32.769 31.823 0.036 0.000 1.012 32 V HN 0.694 nan 8.190 nan 0.000 0.452 33 V N 4.927 124.901 119.914 0.101 0.000 2.521 33 V HA 0.149 4.269 4.120 0.001 0.000 0.286 33 V C 0.756 176.883 176.094 0.056 0.000 1.034 33 V CA -0.404 61.950 62.300 0.090 0.000 1.045 33 V CB 0.516 32.421 31.823 0.137 0.000 0.974 33 V HN 0.772 nan 8.190 nan 0.000 0.480 34 E N 5.725 125.942 120.200 0.028 0.000 2.404 34 E HA 0.214 4.565 4.350 0.001 0.000 0.261 34 E C -2.285 174.329 176.600 0.024 0.000 1.074 34 E CA -1.962 54.447 56.400 0.014 0.000 0.917 34 E CB 0.217 29.910 29.700 -0.011 0.000 0.965 34 E HN 0.438 nan 8.360 nan 0.000 0.433 35 P HA -0.033 nan 4.420 nan 0.000 0.267 35 P C -0.202 177.113 177.300 0.025 0.000 1.200 35 P CA 0.240 63.356 63.100 0.026 0.000 0.772 35 P CB 0.337 32.047 31.700 0.016 0.000 0.855 36 N N -1.588 117.137 118.700 0.042 0.000 2.741 36 N HA -0.136 4.604 4.740 0.001 0.000 0.250 36 N C -0.093 175.454 175.510 0.062 0.000 1.115 36 N CA 1.703 54.783 53.050 0.050 0.000 0.724 36 N CB -1.915 36.587 38.487 0.024 0.000 1.090 36 N HN 0.681 nan 8.380 nan 0.000 0.558 37 T N -2.735 111.871 114.554 0.087 0.000 2.841 37 T HA 0.816 5.166 4.350 0.001 0.000 0.296 37 T C -0.563 174.268 174.700 0.219 0.000 1.166 37 T CA -0.976 61.173 62.100 0.082 0.000 1.007 37 T CB 2.466 71.308 68.868 -0.043 0.000 1.253 37 T HN 0.248 nan 8.240 nan 0.000 0.511 38 F N -1.065 118.898 119.950 0.021 0.000 2.626 38 F HA 0.877 5.404 4.527 0.001 0.000 0.311 38 F C -0.979 174.819 175.800 -0.004 0.000 1.088 38 F CA -0.955 57.068 58.000 0.039 0.000 0.949 38 F CB 1.664 40.700 39.000 0.061 0.000 1.322 38 F HN 0.657 nan 8.300 nan 0.000 0.461 39 S N 2.548 118.262 115.700 0.023 0.000 2.566 39 S HA 0.814 5.285 4.470 0.001 0.000 0.298 39 S C -0.857 173.733 174.600 -0.017 0.000 1.083 39 S CA -0.816 57.247 58.200 -0.229 0.000 0.978 39 S CB 1.785 64.797 63.200 -0.314 0.000 1.073 39 S HN 0.683 nan 8.310 nan 0.000 0.491 40 M N 1.770 121.278 119.600 -0.153 0.000 2.531 40 M HA 0.504 4.985 4.480 0.001 0.000 0.286 40 M C -1.733 174.715 176.300 0.247 0.000 1.232 40 M CA -0.421 55.054 55.300 0.291 0.000 0.877 40 M CB 2.198 35.061 32.600 0.439 0.000 1.726 40 M HN 0.538 nan 8.290 nan 0.000 0.463 41 W N 0.830 122.448 121.300 0.531 0.000 2.819 41 W HA 0.312 4.973 4.660 0.001 0.000 0.337 41 W C -1.462 175.141 176.519 0.140 0.000 1.077 41 W CA -0.605 56.947 57.345 0.346 0.000 1.226 41 W CB 1.806 31.398 29.460 0.219 0.000 1.419 41 W HN 0.657 nan 8.180 nan 0.000 0.502 42 W N 4.842 125.859 121.300 -0.471 0.000 2.332 42 W HA 0.382 5.042 4.660 0.001 0.000 0.306 42 W C -0.153 176.185 176.519 -0.302 0.000 1.149 42 W CA -0.848 56.133 57.345 -0.608 0.000 1.271 42 W CB 0.378 28.968 29.460 -1.450 0.000 1.243 42 W HN 0.287 nan 8.180 nan 0.000 0.459 43 L N 6.841 128.043 121.223 -0.035 0.000 2.628 43 L HA 0.372 4.713 4.340 0.001 0.000 0.229 43 L C 1.104 177.759 176.870 -0.359 0.000 1.137 43 L CA 0.306 55.014 54.840 -0.221 0.000 0.909 43 L CB -1.001 40.940 42.059 -0.196 0.000 1.137 43 L HN 0.698 nan 8.230 nan 0.000 0.470 44 G N -1.332 107.042 108.800 -0.711 0.000 2.675 44 G HA2 -0.122 3.838 3.960 0.001 0.000 0.686 44 G HA3 -0.122 3.838 3.960 0.001 0.000 0.686 44 G C -0.015 174.721 174.900 -0.274 0.000 1.215 44 G CA -0.746 43.915 45.100 -0.730 0.000 0.777 44 G HN 0.182 nan 8.290 nan 0.000 0.638 45 C N -0.559 118.589 119.300 -0.253 0.000 0.444 45 C HA -0.288 4.172 4.460 0.001 0.000 0.029 45 C C 2.696 177.550 174.990 -0.228 0.000 0.241 45 C CA 3.697 62.516 59.018 -0.332 0.000 0.521 45 C CB -1.134 26.309 27.740 -0.495 0.000 3.212 45 C HN 2.884 nan 8.230 nan 0.000 1.115 46 T N 0.478 114.738 114.554 -0.490 0.000 3.174 46 T HA 0.494 4.845 4.350 0.001 0.000 0.269 46 T C 0.433 175.187 174.700 0.090 0.000 1.017 46 T CA 1.096 62.826 62.100 -0.617 0.000 0.899 46 T CB -0.218 68.167 68.868 -0.804 0.000 1.077 46 T HN 1.797 nan 8.240 nan 0.000 0.552 47 G N 1.754 110.679 108.800 0.208 0.000 2.406 47 G HA2 0.541 4.502 3.960 0.001 0.000 0.251 47 G HA3 0.541 4.502 3.960 0.001 0.000 0.251 47 G C -0.618 174.539 174.900 0.428 0.000 1.271 47 G CA -0.386 44.914 45.100 0.332 0.000 0.859 47 G HN 0.457 nan 8.290 nan 0.000 0.540 48 I N 2.045 122.856 120.570 0.401 0.000 2.582 48 I HA 0.303 4.474 4.170 0.001 0.000 0.292 48 I C -0.999 175.311 176.117 0.321 0.000 1.066 48 I CA -1.051 60.516 61.300 0.443 0.000 1.053 48 I CB 2.184 40.504 38.000 0.534 0.000 1.241 48 I HN 0.573 nan 8.210 nan 0.000 0.421 49 W N 7.841 129.293 121.300 0.254 0.000 2.391 49 W HA 0.533 5.193 4.660 0.000 0.000 0.311 49 W C -1.661 175.101 176.519 0.406 0.000 1.087 49 W CA -0.659 56.821 57.345 0.225 0.000 1.209 49 W CB 1.687 31.216 29.460 0.116 0.000 1.273 49 W HN 0.396 nan 8.180 nan 0.000 0.482 50 L N 6.923 128.207 121.223 0.103 0.000 2.346 50 L HA 0.521 4.861 4.340 0.001 0.000 0.276 50 L C -0.855 176.194 176.870 0.299 0.000 1.006 50 L CA -0.505 54.514 54.840 0.299 0.000 0.817 50 L CB 1.603 43.750 42.059 0.147 0.000 1.272 50 L HN 0.414 nan 8.230 nan 0.000 0.421 51 K N 3.394 124.096 120.400 0.504 0.000 2.545 51 K HA 0.454 4.774 4.320 0.001 0.000 0.252 51 K C -0.800 176.006 176.600 0.342 0.000 0.948 51 K CA -0.502 56.059 56.287 0.456 0.000 0.827 51 K CB 1.558 34.454 32.500 0.659 0.000 1.128 51 K HN 0.761 nan 8.250 nan 0.000 0.429 52 S N 2.417 118.252 115.700 0.225 0.000 2.693 52 S HA 0.391 4.862 4.470 0.001 0.000 0.276 52 S C 1.292 175.986 174.600 0.157 0.000 1.192 52 S CA -0.184 58.126 58.200 0.183 0.000 0.994 52 S CB 1.556 64.811 63.200 0.092 0.000 1.012 52 S HN 0.664 nan 8.310 nan 0.000 0.550 53 A N 0.798 123.696 122.820 0.131 0.000 2.024 53 A HA 0.159 4.479 4.320 0.001 0.000 0.220 53 A C 1.900 179.529 177.584 0.075 0.000 1.164 53 A CA 1.423 53.519 52.037 0.097 0.000 0.643 53 A CB -1.508 17.540 19.000 0.081 0.000 0.806 53 A HN 1.201 nan 8.150 nan 0.000 0.451 54 G N -1.311 107.529 108.800 0.066 0.000 3.181 54 G HA2 0.147 4.107 3.960 0.001 0.000 0.219 54 G HA3 0.147 4.107 3.960 0.001 0.000 0.219 54 G C 0.443 175.376 174.900 0.055 0.000 1.182 54 G CA 0.421 45.550 45.100 0.048 0.000 0.791 54 G HN 0.738 nan 8.290 nan 0.000 0.537 55 N N -0.507 118.242 118.700 0.082 0.000 2.754 55 N HA -0.173 4.567 4.740 0.001 0.000 0.248 55 N C -0.456 175.110 175.510 0.093 0.000 1.093 55 N CA 0.423 53.532 53.050 0.098 0.000 0.699 55 N CB -1.056 37.477 38.487 0.078 0.000 1.016 55 N HN 0.216 nan 8.380 nan 0.000 0.552 56 T N 1.366 115.967 114.554 0.079 0.000 2.856 56 T HA 0.330 4.681 4.350 0.001 0.000 0.292 56 T C -0.151 174.590 174.700 0.068 0.000 0.980 56 T CA -0.069 62.060 62.100 0.050 0.000 1.091 56 T CB 0.940 69.813 68.868 0.008 0.000 0.936 56 T HN 0.268 nan 8.240 nan 0.000 0.503 57 N N 2.318 121.035 118.700 0.029 0.000 2.399 57 N HA 0.570 5.310 4.740 0.001 0.000 0.284 57 N C -1.289 174.014 175.510 -0.345 0.000 1.025 57 N CA -0.543 52.492 53.050 -0.026 0.000 0.885 57 N CB 1.463 40.106 38.487 0.260 0.000 1.339 57 N HN 0.389 nan 8.380 nan 0.000 0.487 58 L N 0.867 121.747 121.223 -0.570 0.000 2.381 58 L HA 0.679 5.020 4.340 0.001 0.000 0.268 58 L C -0.103 176.223 176.870 -0.905 0.000 0.997 58 L CA -1.016 53.454 54.840 -0.617 0.000 0.818 58 L CB 1.966 43.803 42.059 -0.371 0.000 1.310 58 L HN 0.526 nan 8.230 nan 0.000 0.416 59 S N 1.879 117.134 115.700 -0.742 0.000 2.565 59 S HA 0.851 5.322 4.470 0.001 0.000 0.290 59 S C -0.748 173.721 174.600 -0.218 0.000 1.150 59 S CA -0.626 57.285 58.200 -0.483 0.000 1.058 59 S CB 1.685 64.724 63.200 -0.270 0.000 1.032 59 S HN 0.392 nan 8.310 nan 0.000 0.510 60 I N 1.730 122.270 120.570 -0.050 0.000 2.478 60 I HA 0.392 4.562 4.170 0.001 0.000 0.287 60 I C -0.814 175.372 176.117 0.115 0.000 1.042 60 I CA -0.195 61.081 61.300 -0.039 0.000 1.067 60 I CB 1.578 39.488 38.000 -0.150 0.000 1.233 60 I HN 0.674 nan 8.210 nan 0.000 0.431 61 D N 3.614 124.108 120.400 0.157 0.000 2.811 61 D HA -0.276 4.365 4.640 0.001 0.000 0.231 61 D C -0.257 176.222 176.300 0.298 0.000 1.157 61 D CA 0.884 55.025 54.000 0.234 0.000 0.716 61 D CB -0.971 39.994 40.800 0.274 0.000 1.077 61 D HN 0.296 nan 8.370 nan 0.000 0.428 62 F N 0.883 120.919 119.950 0.144 0.000 2.494 62 F HA 0.367 4.895 4.527 0.001 0.000 0.369 62 F C -0.127 175.784 175.800 0.185 0.000 1.098 62 F CA -1.226 56.858 58.000 0.139 0.000 1.154 62 F CB 0.165 39.243 39.000 0.129 0.000 1.103 62 F HN 0.082 nan 8.300 nan 0.000 0.549 63 W N 7.667 128.937 121.300 -0.049 0.000 2.471 63 W HA 0.450 5.110 4.660 0.000 0.000 0.318 63 W C -1.190 175.130 176.519 -0.331 0.000 1.034 63 W CA -1.403 55.799 57.345 -0.237 0.000 1.224 63 W CB 1.456 30.784 29.460 -0.221 0.000 1.335 63 W HN 0.499 nan 8.180 nan 0.000 0.452 64 C N 5.625 124.423 119.300 -0.837 0.000 2.742 64 C HA 0.518 4.978 4.460 0.001 0.000 0.283 64 C C 1.168 175.770 174.990 -0.647 0.000 1.451 64 C CA -0.042 58.598 59.018 -0.629 0.000 1.785 64 C CB -1.251 26.255 27.740 -0.391 0.000 2.664 64 C HN 0.786 nan 8.230 nan 0.000 0.544 65 G N 0.244 108.077 108.800 -1.611 0.000 2.532 65 G HA2 0.580 4.540 3.960 0.001 0.000 0.291 65 G HA3 0.580 4.540 3.960 0.001 0.000 0.291 65 G C -0.368 174.019 174.900 -0.855 0.000 1.349 65 G CA 0.156 44.734 45.100 -0.870 0.000 1.038 65 G HN 0.261 nan 8.290 nan 0.000 0.518 66 T N -2.782 111.701 114.554 -0.118 0.000 2.742 66 T HA 0.657 5.008 4.350 0.001 0.000 0.282 66 T C 0.814 175.835 174.700 0.535 0.000 1.025 66 T CA 0.413 62.601 62.100 0.146 0.000 1.020 66 T CB 1.170 70.121 68.868 0.138 0.000 1.317 66 T HN 0.813 nan 8.240 nan 0.000 0.538 67 G N 0.694 109.845 108.800 0.586 0.000 2.829 67 G HA2 0.446 4.407 3.960 0.001 0.000 0.173 67 G HA3 0.446 4.407 3.960 0.001 0.000 0.173 67 G C -0.501 174.543 174.900 0.240 0.000 1.476 67 G CA -0.408 45.010 45.100 0.530 0.000 1.072 67 G HN 0.676 nan 8.290 nan 0.000 0.577 68 K N 0.417 120.897 120.400 0.133 0.000 2.380 68 K HA 0.189 4.510 4.320 0.001 0.000 0.267 68 K C 0.269 176.918 176.600 0.082 0.000 0.990 68 K CA 0.097 56.427 56.287 0.072 0.000 0.946 68 K CB 1.215 33.730 32.500 0.025 0.000 0.937 68 K HN 0.349 nan 8.250 nan 0.000 0.491 69 K N 0.282 120.714 120.400 0.055 0.000 2.477 69 K HA 0.086 4.407 4.320 0.001 0.000 0.208 69 K C 0.199 176.818 176.600 0.032 0.000 1.117 69 K CA 0.036 56.349 56.287 0.043 0.000 1.039 69 K CB 1.176 33.694 32.500 0.029 0.000 0.937 69 K HN 0.706 nan 8.250 nan 0.000 0.570 70 T N -0.479 114.092 114.554 0.028 0.000 2.827 70 T HA 0.169 4.519 4.350 0.001 0.000 0.328 70 T C -0.830 173.879 174.700 0.014 0.000 1.598 70 T CA -0.367 61.745 62.100 0.021 0.000 1.043 70 T CB 1.583 70.461 68.868 0.016 0.000 1.447 70 T HN 0.007 nan 8.240 nan 0.000 0.491 71 Q N 1.074 120.881 119.800 0.012 0.000 2.280 71 Q HA 0.220 4.560 4.340 0.001 0.000 0.201 71 Q C 1.544 177.545 176.000 0.002 0.000 0.890 71 Q CA -0.120 55.687 55.803 0.005 0.000 0.947 71 Q CB 0.424 29.166 28.738 0.007 0.000 1.081 71 Q HN 0.557 nan 8.270 nan 0.000 0.502 72 K N 1.082 121.485 120.400 0.005 0.000 2.057 72 K HA -0.100 4.221 4.320 0.001 0.000 0.207 72 K C 0.929 177.530 176.600 0.001 0.000 1.049 72 K CA 0.714 57.004 56.287 0.004 0.000 0.931 72 K CB -0.022 32.482 32.500 0.006 0.000 0.714 72 K HN 0.024 nan 8.250 nan 0.000 0.440 73 N N 1.453 120.153 118.700 -0.001 0.000 2.415 73 N HA 0.000 4.741 4.740 0.001 0.000 0.250 73 N C 0.165 175.668 175.510 -0.011 0.000 1.127 73 N CA 0.099 53.147 53.050 -0.004 0.000 0.945 73 N CB 0.569 39.054 38.487 -0.004 0.000 1.196 73 N HN -0.029 nan 8.380 nan 0.000 0.499 74 R N 2.432 122.927 120.500 -0.010 0.000 2.275 74 R HA 0.195 4.535 4.340 0.001 0.000 0.199 74 R C 0.033 176.321 176.300 -0.020 0.000 0.989 74 R CA 0.263 56.355 56.100 -0.014 0.000 1.016 74 R CB -0.089 30.205 30.300 -0.009 0.000 0.918 74 R HN 0.512 nan 8.270 nan 0.000 0.473 75 L N 0.557 121.769 121.223 -0.019 0.000 2.331 75 L HA 0.454 4.795 4.340 0.001 0.000 0.275 75 L C 0.332 177.180 176.870 -0.036 0.000 1.022 75 L CA -0.751 54.075 54.840 -0.023 0.000 0.812 75 L CB 1.709 43.761 42.059 -0.011 0.000 1.257 75 L HN -0.092 nan 8.230 nan 0.000 0.435 76 M N 2.202 121.773 119.600 -0.047 0.000 2.242 76 M HA 0.207 4.688 4.480 0.001 0.000 0.344 76 M C -0.220 176.062 176.300 -0.030 0.000 1.140 76 M CA -0.367 54.888 55.300 -0.076 0.000 1.160 76 M CB 0.602 33.145 32.600 -0.095 0.000 1.491 76 M HN 0.497 nan 8.290 nan 0.000 0.459 77 N N 2.978 121.668 118.700 -0.017 0.000 2.412 77 N HA 0.038 4.778 4.740 0.001 0.000 0.258 77 N C -0.706 174.840 175.510 0.060 0.000 1.236 77 N CA 0.316 53.388 53.050 0.036 0.000 0.882 77 N CB 0.334 38.867 38.487 0.075 0.000 1.066 77 N HN 0.631 nan 8.380 nan 0.000 0.465 78 T N 2.802 117.382 114.554 0.042 0.000 2.933 78 T HA -0.068 4.283 4.350 0.001 0.000 0.306 78 T C 0.901 175.628 174.700 0.045 0.000 1.045 78 T CA 0.293 62.415 62.100 0.036 0.000 1.143 78 T CB 0.065 68.947 68.868 0.024 0.000 1.003 78 T HN 0.480 nan 8.240 nan 0.000 0.540 79 Q N -0.279 119.543 119.800 0.035 0.000 2.480 79 Q HA -0.248 4.092 4.340 0.001 0.000 0.265 79 Q C 0.320 176.337 176.000 0.028 0.000 1.072 79 Q CA 0.553 56.365 55.803 0.014 0.000 1.018 79 Q CB -1.170 27.561 28.738 -0.012 0.000 1.433 79 Q HN 0.809 nan 8.270 nan 0.000 0.513 80 H N 1.287 120.347 119.070 -0.017 0.000 2.929 80 H HA -0.042 4.515 4.556 0.001 0.000 0.358 80 H C 1.632 176.949 175.328 -0.017 0.000 1.111 80 H CA 1.370 57.410 56.048 -0.014 0.000 1.409 80 H CB 0.867 30.618 29.762 -0.019 0.000 1.373 80 H HN 0.334 nan 8.280 nan 0.000 0.610 81 Q N 3.521 123.076 119.800 -0.407 0.000 2.181 81 Q HA -0.167 4.174 4.340 0.001 0.000 0.205 81 Q C 1.630 177.651 176.000 0.036 0.000 0.980 81 Q CA 1.201 56.910 55.803 -0.156 0.000 0.862 81 Q CB -0.146 28.485 28.738 -0.179 0.000 0.905 81 Q HN 0.622 nan 8.270 nan 0.000 0.429 82 M N 0.141 119.907 119.600 0.277 0.000 2.229 82 M HA 0.010 4.490 4.480 0.001 0.000 0.264 82 M C 2.151 178.518 176.300 0.110 0.000 1.063 82 M CA 1.070 56.492 55.300 0.202 0.000 1.114 82 M CB -0.664 32.051 32.600 0.192 0.000 1.387 82 M HN 0.353 nan 8.290 nan 0.000 0.420 83 M N -0.168 119.505 119.600 0.121 0.000 2.156 83 M HA -0.175 4.305 4.480 0.001 0.000 0.264 83 M C 2.156 178.464 176.300 0.014 0.000 1.067 83 M CA 1.609 56.941 55.300 0.053 0.000 1.131 83 M CB -0.093 32.539 32.600 0.055 0.000 1.368 83 M HN 0.092 nan 8.290 nan 0.000 0.416 84 R N -0.198 120.300 120.500 -0.004 0.000 2.073 84 R HA -0.094 4.246 4.340 0.001 0.000 0.234 84 R C 2.120 178.397 176.300 -0.038 0.000 1.134 84 R CA 1.944 58.011 56.100 -0.056 0.000 0.952 84 R CB -0.387 29.863 30.300 -0.083 0.000 0.850 84 R HN 0.455 nan 8.270 nan 0.000 0.433 85 M N -1.060 118.538 119.600 -0.003 0.000 2.236 85 M HA 0.007 4.487 4.480 0.001 0.000 0.266 85 M C 1.904 178.216 176.300 0.021 0.000 1.070 85 M CA 1.592 56.900 55.300 0.014 0.000 1.137 85 M CB 0.192 32.817 32.600 0.041 0.000 1.378 85 M HN 0.313 nan 8.290 nan 0.000 0.426 86 G N -1.485 107.329 108.800 0.023 0.000 3.228 86 G HA2 0.347 4.307 3.960 0.001 0.000 0.245 86 G HA3 0.347 4.307 3.960 0.001 0.000 0.245 86 G C 0.934 175.843 174.900 0.014 0.000 1.051 86 G CA 0.286 45.398 45.100 0.020 0.000 0.809 86 G HN 0.561 nan 8.290 nan 0.000 0.531 87 G N 0.132 108.939 108.800 0.011 0.000 2.283 87 G HA2 -0.095 3.866 3.960 0.001 0.000 0.280 87 G HA3 -0.095 3.866 3.960 0.001 0.000 0.280 87 G C 0.488 175.394 174.900 0.009 0.000 1.029 87 G CA 0.642 45.749 45.100 0.011 0.000 0.840 87 G HN 1.469 nan 8.290 nan 0.000 0.505 88 V N -4.343 115.575 119.914 0.006 0.000 3.134 88 V HA 0.850 4.970 4.120 0.001 0.000 0.313 88 V C 0.834 176.926 176.094 -0.003 0.000 1.069 88 V CA 0.276 62.575 62.300 -0.002 0.000 1.048 88 V CB 1.722 33.539 31.823 -0.010 0.000 1.119 88 V HN 0.261 nan 8.190 nan 0.000 0.461 89 E N 0.965 121.159 120.200 -0.010 0.000 2.441 89 E HA 0.410 4.761 4.350 0.001 0.000 0.207 89 E C 0.890 177.477 176.600 -0.022 0.000 0.803 89 E CA 0.306 56.700 56.400 -0.010 0.000 1.240 89 E CB 0.992 30.689 29.700 -0.004 0.000 1.233 89 E HN 0.958 nan 8.360 nan 0.000 0.590 90 A N 1.551 124.355 122.820 -0.026 0.000 2.386 90 A HA 0.272 4.593 4.320 0.001 0.000 0.248 90 A C -0.071 177.482 177.584 -0.052 0.000 1.082 90 A CA -0.310 51.707 52.037 -0.032 0.000 0.789 90 A CB 0.191 19.175 19.000 -0.028 0.000 1.025 90 A HN 0.208 nan 8.150 nan 0.000 0.490 91 L N 0.770 121.960 121.223 -0.054 0.000 2.490 91 L HA 0.106 4.447 4.340 0.001 0.000 0.274 91 L C 0.849 177.665 176.870 -0.090 0.000 1.201 91 L CA 0.475 55.268 54.840 -0.077 0.000 0.869 91 L CB 0.477 42.501 42.059 -0.058 0.000 1.123 91 L HN 0.805 nan 8.230 nan 0.000 0.484 92 Q N 6.935 126.654 119.800 -0.134 0.000 2.304 92 Q HA 0.237 4.578 4.340 0.001 0.000 0.260 92 Q C -2.069 173.860 176.000 -0.118 0.000 0.965 92 Q CA -1.542 54.178 55.803 -0.138 0.000 0.898 92 Q CB 1.113 29.730 28.738 -0.200 0.000 1.196 92 Q HN 0.418 nan 8.270 nan 0.000 0.402 93 P HA 0.040 nan 4.420 nan 0.000 0.214 93 P C -1.289 175.987 177.300 -0.039 0.000 1.807 93 P CA -0.217 62.856 63.100 -0.045 0.000 0.921 93 P CB -0.532 31.157 31.700 -0.020 0.000 1.835 94 N N 1.826 120.442 118.700 -0.139 0.000 2.439 94 N HA 0.124 4.864 4.740 0.001 0.000 0.243 94 N C -0.743 174.771 175.510 0.006 0.000 1.088 94 N CA -0.249 52.656 53.050 -0.242 0.000 0.940 94 N CB 0.824 38.769 38.487 -0.905 0.000 1.180 94 N HN 0.182 nan 8.380 nan 0.000 0.505 95 L N 1.377 122.771 121.223 0.285 0.000 2.322 95 L HA 0.433 4.773 4.340 0.001 0.000 0.281 95 L C 0.820 178.013 176.870 0.539 0.000 1.014 95 L CA -1.008 54.043 54.840 0.351 0.000 0.815 95 L CB 1.912 44.100 42.059 0.215 0.000 1.247 95 L HN 0.415 nan 8.230 nan 0.000 0.421 96 R N 0.949 121.750 120.500 0.502 0.000 2.449 96 R HA 0.107 4.448 4.340 0.001 0.000 0.296 96 R C 0.560 176.950 176.300 0.151 0.000 1.047 96 R CA 0.394 56.656 56.100 0.271 0.000 1.018 96 R CB 0.635 31.028 30.300 0.155 0.000 0.962 96 R HN 0.791 nan 8.270 nan 0.000 0.428 97 T N -0.663 113.933 114.554 0.069 0.000 3.044 97 T HA 0.124 4.474 4.350 0.001 0.000 0.260 97 T C 0.146 174.828 174.700 -0.030 0.000 1.019 97 T CA -0.139 61.995 62.100 0.056 0.000 0.921 97 T CB 0.170 69.099 68.868 0.102 0.000 1.053 97 T HN 0.463 nan 8.240 nan 0.000 0.533 98 S N 1.761 117.378 115.700 -0.139 0.000 2.532 98 S HA 0.740 5.211 4.470 0.001 0.000 0.301 98 S C 0.022 174.482 174.600 -0.233 0.000 1.083 98 S CA -1.170 56.893 58.200 -0.229 0.000 1.025 98 S CB 1.163 64.129 63.200 -0.390 0.000 1.056 98 S HN 0.377 nan 8.310 nan 0.000 0.494 99 I N -1.614 118.839 120.570 -0.193 0.000 3.378 99 I HA 0.521 4.692 4.170 0.001 0.000 0.284 99 I C -0.633 175.345 176.117 -0.232 0.000 1.157 99 I CA -0.778 60.476 61.300 -0.077 0.000 1.193 99 I CB -0.515 37.441 38.000 -0.073 0.000 1.461 99 I HN 0.529 nan 8.210 nan 0.000 0.674 100 F N 2.215 121.976 119.950 -0.315 0.000 2.293 100 F HA 0.451 4.978 4.527 0.001 0.000 0.370 100 F C -1.626 173.929 175.800 -0.409 0.000 1.090 100 F CA -2.024 55.800 58.000 -0.292 0.000 1.133 100 F CB 0.644 39.544 39.000 -0.167 0.000 1.360 100 F HN 0.418 nan 8.300 nan 0.000 0.489 101 P HA -0.013 nan 4.420 nan 0.000 0.231 101 P C -0.046 177.141 177.300 -0.188 0.000 1.168 101 P CA 0.723 63.323 63.100 -0.832 0.000 0.779 101 P CB 1.003 32.003 31.700 -1.167 0.000 0.844 102 L N 0.579 121.771 121.223 -0.052 0.000 2.381 102 L HA 0.502 4.843 4.340 0.001 0.000 0.274 102 L C -0.929 176.061 176.870 0.200 0.000 0.988 102 L CA -0.874 53.981 54.840 0.025 0.000 0.824 102 L CB 1.851 43.800 42.059 -0.183 0.000 1.263 102 L HN -0.357 nan 8.230 nan 0.000 0.410 103 D N 6.616 127.107 120.400 0.152 0.000 2.336 103 D HA 0.254 4.894 4.640 0.001 0.000 0.249 103 D C -1.768 174.650 176.300 0.196 0.000 1.213 103 D CA -2.033 52.080 54.000 0.188 0.000 0.870 103 D CB 1.651 42.538 40.800 0.147 0.000 1.076 103 D HN 0.358 nan 8.370 nan 0.000 0.483 104 P HA -0.113 nan 4.420 nan 0.000 0.220 104 P C 1.156 178.397 177.300 -0.098 0.000 1.148 104 P CA 0.712 63.874 63.100 0.102 0.000 0.803 104 P CB -0.026 31.547 31.700 -0.211 0.000 0.782 105 F N 0.035 120.021 119.950 0.060 0.000 2.802 105 F HA 0.174 4.701 4.527 0.001 0.000 0.300 105 F C 2.184 177.997 175.800 0.021 0.000 1.168 105 F CA 0.481 58.498 58.000 0.028 0.000 1.433 105 F CB -0.488 38.510 39.000 -0.002 0.000 1.115 105 F HN -0.038 nan 8.300 nan 0.000 0.582 106 A N -0.241 122.662 122.820 0.140 0.000 2.430 106 A HA 0.318 4.638 4.320 0.001 0.000 0.243 106 A C 0.714 178.302 177.584 0.006 0.000 1.254 106 A CA -0.292 51.782 52.037 0.062 0.000 0.914 106 A CB -0.507 18.514 19.000 0.035 0.000 0.998 106 A HN 0.194 nan 8.150 nan 0.000 0.515 107 I N 0.581 121.162 120.570 0.019 0.000 2.533 107 I HA 0.054 4.224 4.170 0.001 0.000 0.284 107 I C 0.941 177.080 176.117 0.037 0.000 1.109 107 I CA 0.462 61.771 61.300 0.015 0.000 1.412 107 I CB 0.963 39.036 38.000 0.122 0.000 1.396 107 I HN 0.218 nan 8.210 nan 0.000 0.543 108 K N 4.401 124.817 120.400 0.027 0.000 2.521 108 K HA 0.200 4.520 4.320 0.001 0.000 0.213 108 K C -0.086 176.557 176.600 0.071 0.000 1.223 108 K CA -0.059 56.253 56.287 0.041 0.000 1.013 108 K CB 1.002 33.509 32.500 0.011 0.000 1.017 108 K HN 0.551 nan 8.250 nan 0.000 0.591 109 E N 1.815 122.077 120.200 0.104 0.000 2.302 109 E HA 0.434 4.784 4.350 0.001 0.000 0.263 109 E C -1.798 174.965 176.600 0.272 0.000 0.897 109 E CA -0.447 56.044 56.400 0.152 0.000 0.809 109 E CB 1.326 31.090 29.700 0.107 0.000 1.270 109 E HN 0.084 nan 8.360 nan 0.000 0.410 110 I N 3.567 124.258 120.570 0.202 0.000 2.800 110 I HA 0.188 4.358 4.170 0.001 0.000 0.294 110 I C -0.839 175.275 176.117 -0.005 0.000 1.538 110 I CA -0.389 60.971 61.300 0.101 0.000 1.010 110 I CB 2.047 40.077 38.000 0.049 0.000 1.381 110 I HN 0.601 nan 8.210 nan 0.000 0.462 111 D N 4.932 125.278 120.400 -0.090 0.000 2.379 111 D HA 0.350 4.990 4.640 0.001 0.000 0.218 111 D C 0.055 176.210 176.300 -0.242 0.000 1.006 111 D CA 0.499 54.444 54.000 -0.093 0.000 0.893 111 D CB 1.348 42.132 40.800 -0.026 0.000 1.019 111 D HN 0.494 nan 8.370 nan 0.000 0.503 112 A N 0.377 122.998 122.820 -0.331 0.000 2.594 112 A HA 0.500 4.821 4.320 0.001 0.000 0.296 112 A C -1.440 175.849 177.584 -0.491 0.000 1.061 112 A CA -0.523 51.267 52.037 -0.411 0.000 0.689 112 A CB 1.678 20.489 19.000 -0.314 0.000 1.280 112 A HN -0.109 nan 8.150 nan 0.000 0.406 113 V N 2.395 121.934 119.914 -0.626 0.000 2.357 113 V HA 0.484 4.605 4.120 0.001 0.000 0.284 113 V C -0.799 175.116 176.094 -0.298 0.000 1.018 113 V CA -0.303 61.679 62.300 -0.530 0.000 0.841 113 V CB 0.897 32.209 31.823 -0.852 0.000 0.991 113 V HN 0.696 nan 8.190 nan 0.000 0.437 114 L N 4.365 125.508 121.223 -0.134 0.000 2.325 114 L HA 0.871 5.211 4.340 0.001 0.000 0.278 114 L C 0.292 177.301 176.870 0.233 0.000 1.023 114 L CA -0.101 54.721 54.840 -0.029 0.000 0.811 114 L CB 1.794 43.621 42.059 -0.387 0.000 1.249 114 L HN 0.731 nan 8.230 nan 0.000 0.431 115 A N 0.685 123.745 122.820 0.400 0.000 2.343 115 A HA 0.572 4.893 4.320 0.001 0.000 0.308 115 A C 0.566 178.335 177.584 0.308 0.000 1.092 115 A CA 0.120 52.330 52.037 0.288 0.000 0.751 115 A CB 1.310 20.350 19.000 0.068 0.000 1.203 115 A HN 0.792 nan 8.150 nan 0.000 0.452 116 S N 1.324 117.190 115.700 0.276 0.000 2.395 116 S HA 0.041 4.512 4.470 0.001 0.000 0.225 116 S C 0.762 175.420 174.600 0.097 0.000 1.027 116 S CA 1.344 59.647 58.200 0.173 0.000 0.965 116 S CB -0.423 62.926 63.200 0.249 0.000 0.812 116 S HN 1.232 nan 8.310 nan 0.000 0.482 117 H N -0.301 118.694 119.070 -0.125 0.000 2.967 117 H HA 0.362 4.918 4.556 0.001 0.000 0.318 117 H C -1.296 173.907 175.328 -0.209 0.000 1.375 117 H CA -0.189 55.725 56.048 -0.224 0.000 1.132 117 H CB 0.141 29.718 29.762 -0.309 0.000 1.848 117 H HN 0.184 nan 8.280 nan 0.000 0.524 118 D N -0.527 119.680 120.400 -0.321 0.000 2.328 118 D HA 0.013 4.653 4.640 0.001 0.000 0.226 118 D C -0.194 175.950 176.300 -0.260 0.000 1.066 118 D CA -0.199 53.602 54.000 -0.332 0.000 0.861 118 D CB -0.684 39.937 40.800 -0.299 0.000 0.912 118 D HN 0.528 nan 8.370 nan 0.000 0.521 119 H N -0.128 118.745 119.070 -0.329 0.000 2.871 119 H HA 0.276 4.833 4.556 0.001 0.000 0.355 119 H C 1.481 176.720 175.328 -0.149 0.000 1.092 119 H CA 0.062 56.005 56.048 -0.175 0.000 1.420 119 H CB 1.494 31.227 29.762 -0.049 0.000 1.400 119 H HN 0.105 nan 8.280 nan 0.000 0.604 120 A N 2.681 125.548 122.820 0.078 0.000 1.948 120 A HA -0.220 4.100 4.320 0.001 0.000 0.220 120 A C 1.734 179.151 177.584 -0.278 0.000 1.177 120 A CA 1.841 53.891 52.037 0.022 0.000 0.636 120 A CB -0.297 18.765 19.000 0.102 0.000 0.815 120 A HN 0.924 nan 8.150 nan 0.000 0.449 121 D N -1.895 118.171 120.400 -0.558 0.000 2.324 121 D HA -0.080 4.561 4.640 0.001 0.000 0.235 121 D C 0.624 176.293 176.300 -1.051 0.000 1.095 121 D CA 0.511 53.593 54.000 -1.531 0.000 0.871 121 D CB -0.565 39.472 40.800 -1.271 0.000 0.906 121 D HN 0.704 nan 8.370 nan 0.000 0.522 122 H N -0.462 118.374 119.070 -0.390 0.000 3.233 122 H HA 0.403 4.959 4.556 0.001 0.000 0.263 122 H C -0.014 175.303 175.328 -0.018 0.000 1.168 122 H CA -0.251 55.690 56.048 -0.179 0.000 1.159 122 H CB 1.823 31.378 29.762 -0.345 0.000 1.593 122 H HN 0.148 nan 8.280 nan 0.000 0.580 123 I N 0.852 121.510 120.570 0.147 0.000 2.827 123 I HA 0.252 4.422 4.170 0.001 0.000 0.298 123 I C -1.789 174.586 176.117 0.429 0.000 1.235 123 I CA -0.621 60.837 61.300 0.264 0.000 1.021 123 I CB 3.113 41.132 38.000 0.032 0.000 1.259 123 I HN -0.112 nan 8.210 nan 0.000 0.427 124 D N 5.180 125.870 120.400 0.484 0.000 2.891 124 D HA 0.123 4.763 4.640 0.001 0.000 0.224 124 D C 0.031 176.315 176.300 -0.027 0.000 1.321 124 D CA -0.305 53.828 54.000 0.222 0.000 0.929 124 D CB 2.884 43.729 40.800 0.076 0.000 1.551 124 D HN 0.391 nan 8.370 nan 0.000 0.574 125 V N 4.774 124.314 119.914 -0.622 0.000 2.427 125 V HA -0.171 3.949 4.120 0.001 0.000 0.248 125 V C 1.733 177.617 176.094 -0.350 0.000 1.051 125 V CA 1.663 63.408 62.300 -0.926 0.000 1.048 125 V CB -0.271 30.642 31.823 -1.516 0.000 0.666 125 V HN 0.535 nan 8.190 nan 0.000 0.456 126 N N 0.063 118.607 118.700 -0.260 0.000 2.142 126 N HA -0.124 4.617 4.740 0.001 0.000 0.186 126 N C 1.803 177.107 175.510 -0.344 0.000 1.023 126 N CA 1.756 54.700 53.050 -0.176 0.000 0.852 126 N CB -0.401 38.036 38.487 -0.082 0.000 0.998 126 N HN 0.436 nan 8.380 nan 0.000 0.424 127 V N 2.190 121.927 119.914 -0.295 0.000 2.287 127 V HA -0.248 3.873 4.120 0.001 0.000 0.248 127 V C 2.635 178.693 176.094 -0.060 0.000 1.053 127 V CA 1.946 64.099 62.300 -0.246 0.000 1.027 127 V CB -1.035 30.677 31.823 -0.185 0.000 0.646 127 V HN 0.291 nan 8.190 nan 0.000 0.447 128 A N 0.065 122.956 122.820 0.117 0.000 1.873 128 A HA -0.213 4.107 4.320 0.001 0.000 0.218 128 A C 2.464 180.104 177.584 0.093 0.000 1.193 128 A CA 2.582 54.776 52.037 0.261 0.000 0.629 128 A CB -1.040 18.136 19.000 0.293 0.000 0.826 128 A HN 0.616 nan 8.150 nan 0.000 0.447 129 A N -0.231 122.586 122.820 -0.005 0.000 1.873 129 A HA 0.062 4.382 4.320 0.001 0.000 0.218 129 A C 2.563 180.146 177.584 -0.002 0.000 1.193 129 A CA 2.657 54.703 52.037 0.017 0.000 0.629 129 A CB -1.215 17.825 19.000 0.066 0.000 0.826 129 A HN 1.218 nan 8.150 nan 0.000 0.447 130 A N -0.846 121.829 122.820 -0.243 0.000 1.902 130 A HA -0.020 4.301 4.320 0.001 0.000 0.217 130 A C 2.251 179.785 177.584 -0.083 0.000 1.181 130 A CA 1.897 53.735 52.037 -0.332 0.000 0.623 130 A CB -0.953 17.449 19.000 -0.997 0.000 0.818 130 A HN 0.436 nan 8.150 nan 0.000 0.443 131 V N -0.052 119.838 119.914 -0.041 0.000 2.427 131 V HA -0.217 3.904 4.120 0.001 0.000 0.248 131 V C 2.540 178.671 176.094 0.062 0.000 1.051 131 V CA 1.804 64.114 62.300 0.018 0.000 1.048 131 V CB -0.655 31.162 31.823 -0.009 0.000 0.666 131 V HN 0.558 nan 8.190 nan 0.000 0.456 132 L N -0.689 120.595 121.223 0.101 0.000 2.056 132 L HA -0.219 4.121 4.340 0.001 0.000 0.207 132 L C 2.660 179.565 176.870 0.059 0.000 1.078 132 L CA 1.616 56.504 54.840 0.080 0.000 0.749 132 L CB -0.531 41.559 42.059 0.051 0.000 0.901 132 L HN 0.362 nan 8.230 nan 0.000 0.433 133 Q N -0.266 119.574 119.800 0.066 0.000 2.046 133 Q HA -0.150 4.190 4.340 0.001 0.000 0.200 133 Q C 1.859 177.900 176.000 0.068 0.000 0.975 133 Q CA 1.512 57.359 55.803 0.074 0.000 0.836 133 Q CB -0.051 28.756 28.738 0.114 0.000 0.896 133 Q HN 0.479 nan 8.270 nan 0.000 0.428 134 N N -0.819 117.921 118.700 0.067 0.000 2.395 134 N HA 0.026 4.766 4.740 0.001 0.000 0.175 134 N C 0.147 175.690 175.510 0.056 0.000 1.029 134 N CA 0.380 53.468 53.050 0.062 0.000 0.897 134 N CB 0.256 38.782 38.487 0.064 0.000 0.991 134 N HN 0.136 nan 8.380 nan 0.000 0.441 135 C N -0.471 118.858 119.300 0.049 0.000 2.531 135 C HA 0.781 5.241 4.460 0.001 0.000 0.369 135 C C 1.405 176.432 174.990 0.063 0.000 1.258 135 C CA -1.332 57.718 59.018 0.055 0.000 1.876 135 C CB 0.931 28.679 27.740 0.014 0.000 2.256 135 C HN 0.319 nan 8.230 nan 0.000 0.510 136 G N 0.040 108.918 108.800 0.131 0.000 2.684 136 G HA2 0.279 4.239 3.960 0.001 0.000 0.255 136 G HA3 0.279 4.239 3.960 0.001 0.000 0.255 136 G C 0.692 175.653 174.900 0.101 0.000 1.219 136 G CA 0.038 45.253 45.100 0.192 0.000 0.901 136 G HN 0.950 nan 8.290 nan 0.000 0.548 137 E N -0.929 119.341 120.200 0.116 0.000 2.478 137 E HA -0.180 4.170 4.350 0.001 0.000 0.198 137 E C 1.579 178.212 176.600 0.055 0.000 1.046 137 E CA 1.096 57.534 56.400 0.063 0.000 0.870 137 E CB -0.265 29.471 29.700 0.058 0.000 0.818 137 E HN 0.784 nan 8.360 nan 0.000 0.527 138 H N 0.724 119.795 119.070 0.002 0.000 2.529 138 H HA 0.070 4.626 4.556 0.001 0.000 0.277 138 H C 0.408 175.719 175.328 -0.030 0.000 0.999 138 H CA 0.310 56.351 56.048 -0.012 0.000 1.256 138 H CB -0.508 29.244 29.762 -0.016 0.000 1.402 138 H HN -0.007 nan 8.280 nan 0.000 0.566 139 V N 3.688 123.228 119.914 -0.624 0.000 2.529 139 V HA 0.023 4.143 4.120 0.001 0.000 0.292 139 V C 0.476 176.406 176.094 -0.274 0.000 1.028 139 V CA 0.069 62.050 62.300 -0.531 0.000 1.074 139 V CB 0.698 32.221 31.823 -0.501 0.000 0.958 139 V HN 0.237 nan 8.190 nan 0.000 0.481 140 K N 4.161 124.386 120.400 -0.293 0.000 2.110 140 K HA 0.545 4.865 4.320 0.001 0.000 0.263 140 K C -0.912 175.454 176.600 -0.391 0.000 0.975 140 K CA -0.431 55.741 56.287 -0.192 0.000 0.895 140 K CB 1.483 33.901 32.500 -0.137 0.000 1.060 140 K HN 0.414 nan 8.250 nan 0.000 0.448 141 F N 2.328 122.059 119.950 -0.365 0.000 2.375 141 F HA 0.429 4.956 4.527 0.001 0.000 0.361 141 F C 0.327 175.947 175.800 -0.300 0.000 1.117 141 F CA -0.611 56.993 58.000 -0.659 0.000 1.037 141 F CB 0.739 39.012 39.000 -1.211 0.000 1.192 141 F HN 0.166 nan 8.300 nan 0.000 0.452 142 I N 3.098 123.668 120.570 -0.000 0.000 2.378 142 I HA 0.793 4.963 4.170 0.001 0.000 0.291 142 I C 0.314 176.708 176.117 0.462 0.000 0.992 142 I CA -0.349 61.062 61.300 0.186 0.000 1.154 142 I CB 1.513 39.508 38.000 -0.009 0.000 1.315 142 I HN 0.696 nan 8.210 nan 0.000 0.448 143 G N 6.482 115.547 108.800 0.443 0.000 2.523 143 G HA2 0.467 4.428 3.960 0.001 0.000 0.291 143 G HA3 0.467 4.428 3.960 0.001 0.000 0.291 143 G C -3.290 171.693 174.900 0.139 0.000 1.450 143 G CA -0.838 44.452 45.100 0.316 0.000 0.790 143 G HN 0.243 nan 8.290 nan 0.000 0.496 144 P HA 0.105 nan 4.420 nan 0.000 0.271 144 P C 0.482 177.747 177.300 -0.059 0.000 1.233 144 P CA -0.074 63.002 63.100 -0.040 0.000 0.789 144 P CB 1.116 32.756 31.700 -0.100 0.000 0.951 145 Q N 2.156 121.921 119.800 -0.059 0.000 2.118 145 Q HA -0.256 4.085 4.340 0.001 0.000 0.211 145 Q C 2.120 178.052 176.000 -0.113 0.000 0.998 145 Q CA 3.047 58.812 55.803 -0.063 0.000 0.872 145 Q CB -1.519 27.182 28.738 -0.062 0.000 0.925 145 Q HN 0.549 nan 8.270 nan 0.000 0.414 146 A N -1.010 121.721 122.820 -0.147 0.000 1.978 146 A HA -0.210 4.110 4.320 0.001 0.000 0.220 146 A C 2.418 179.822 177.584 -0.301 0.000 1.170 146 A CA 1.570 53.487 52.037 -0.200 0.000 0.636 146 A CB -1.012 17.871 19.000 -0.194 0.000 0.810 146 A HN 0.618 nan 8.150 nan 0.000 0.448 147 C N -1.628 117.465 119.300 -0.344 0.000 2.476 147 C HA -0.018 4.442 4.460 0.001 0.000 0.278 147 C C 2.700 177.331 174.990 -0.599 0.000 1.274 147 C CA 0.819 59.459 59.018 -0.631 0.000 1.713 147 C CB -1.191 26.138 27.740 -0.686 0.000 2.039 147 C HN 0.457 nan 8.230 nan 0.000 0.484 148 V N 1.786 121.595 119.914 -0.174 0.000 2.324 148 V HA -0.248 3.872 4.120 0.001 0.000 0.250 148 V C 2.065 178.129 176.094 -0.050 0.000 1.060 148 V CA 2.379 64.738 62.300 0.098 0.000 1.042 148 V CB -0.769 31.132 31.823 0.129 0.000 0.650 148 V HN 0.500 nan 8.190 nan 0.000 0.450 149 D N -0.346 119.963 120.400 -0.152 0.000 2.149 149 D HA -0.151 4.489 4.640 0.001 0.000 0.198 149 D C 1.910 178.030 176.300 -0.299 0.000 0.990 149 D CA 1.037 54.930 54.000 -0.178 0.000 0.839 149 D CB -0.289 40.412 40.800 -0.165 0.000 0.948 149 D HN 0.344 nan 8.370 nan 0.000 0.460 150 L N -0.111 120.816 121.223 -0.495 0.000 2.072 150 L HA -0.074 4.266 4.340 0.001 0.000 0.205 150 L C 1.962 178.217 176.870 -1.024 0.000 1.079 150 L CA 1.302 55.620 54.840 -0.869 0.000 0.752 150 L CB -0.497 40.931 42.059 -1.052 0.000 0.906 150 L HN 0.083 nan 8.230 nan 0.000 0.436 151 W N -0.211 120.719 121.300 -0.617 0.000 2.354 151 W HA -0.137 4.523 4.660 0.001 0.000 0.315 151 W C 2.481 178.863 176.519 -0.229 0.000 1.206 151 W CA 1.079 58.224 57.345 -0.333 0.000 1.290 151 W CB -1.103 28.226 29.460 -0.219 0.000 1.152 151 W HN 0.170 nan 8.180 nan 0.000 0.489 152 L N -0.090 121.147 121.223 0.024 0.000 2.043 152 L HA -0.171 4.170 4.340 0.001 0.000 0.212 152 L C 2.633 179.489 176.870 -0.023 0.000 1.075 152 L CA 1.747 56.579 54.840 -0.014 0.000 0.752 152 L CB -1.506 40.537 42.059 -0.027 0.000 0.891 152 L HN 0.022 nan 8.230 nan 0.000 0.432 153 G N -1.423 107.318 108.800 -0.099 0.000 2.471 153 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 153 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 153 G C 1.094 176.040 174.900 0.077 0.000 1.125 153 G CA 0.013 45.073 45.100 -0.067 0.000 0.775 153 G HN 0.328 nan 8.290 nan 0.000 0.548 154 W N -0.270 121.045 121.300 0.026 0.000 2.863 154 W HA 0.335 4.996 4.660 0.001 0.000 0.258 154 W C 1.726 178.247 176.519 0.004 0.000 1.298 154 W CA 0.481 57.843 57.345 0.028 0.000 1.451 154 W CB -0.220 29.278 29.460 0.064 0.000 1.107 154 W HN 0.378 nan 8.180 nan 0.000 0.641 155 G N -0.658 108.253 108.800 0.184 0.000 2.183 155 G HA2 -0.195 3.765 3.960 0.001 0.000 0.168 155 G HA3 -0.195 3.765 3.960 0.001 0.000 0.168 155 G C -0.253 174.651 174.900 0.007 0.000 1.008 155 G CA -0.326 44.821 45.100 0.080 0.000 0.677 155 G HN -0.070 nan 8.290 nan 0.000 0.498 156 V N 2.187 122.081 119.914 -0.033 0.000 2.521 156 V HA 0.329 4.449 4.120 0.001 0.000 0.286 156 V C -1.344 174.662 176.094 -0.146 0.000 1.034 156 V CA -0.927 61.239 62.300 -0.224 0.000 1.045 156 V CB 1.037 32.527 31.823 -0.556 0.000 0.974 156 V HN 0.137 nan 8.190 nan 0.000 0.480 157 P HA 0.058 nan 4.420 nan 0.000 0.269 157 P C 0.734 177.996 177.300 -0.063 0.000 1.209 157 P CA -0.169 62.890 63.100 -0.068 0.000 0.776 157 P CB 0.430 32.102 31.700 -0.047 0.000 0.876 158 Q N 3.395 123.177 119.800 -0.031 0.000 2.062 158 Q HA -0.294 4.047 4.340 0.001 0.000 0.209 158 Q C 1.485 177.482 176.000 -0.007 0.000 0.996 158 Q CA 1.710 57.504 55.803 -0.014 0.000 0.859 158 Q CB -0.892 27.842 28.738 -0.007 0.000 0.920 158 Q HN 0.497 nan 8.270 nan 0.000 0.415 159 E N 0.835 121.032 120.200 -0.005 0.000 2.409 159 E HA -0.176 4.174 4.350 0.001 0.000 0.198 159 E C 1.555 178.161 176.600 0.009 0.000 1.024 159 E CA 0.656 57.059 56.400 0.004 0.000 0.861 159 E CB -0.052 29.652 29.700 0.006 0.000 0.788 159 E HN 0.375 nan 8.360 nan 0.000 0.521 160 R N 0.299 120.800 120.500 0.002 0.000 2.200 160 R HA 0.113 4.453 4.340 0.001 0.000 0.208 160 R C 0.810 177.145 176.300 0.059 0.000 1.033 160 R CA 0.356 56.478 56.100 0.036 0.000 1.000 160 R CB -0.784 29.542 30.300 0.044 0.000 0.906 160 R HN 0.160 nan 8.270 nan 0.000 0.462 161 C N 1.663 120.983 119.300 0.033 0.000 2.463 161 C HA 0.542 5.002 4.460 0.001 0.000 0.380 161 C C 0.686 175.720 174.990 0.075 0.000 1.264 161 C CA -0.718 58.345 59.018 0.075 0.000 2.161 161 C CB 0.318 28.116 27.740 0.096 0.000 2.515 161 C HN 0.240 nan 8.230 nan 0.000 0.565 162 I N 2.416 123.047 120.570 0.102 0.000 2.468 162 I HA 0.234 4.405 4.170 0.001 0.000 0.285 162 I C -0.512 175.673 176.117 0.113 0.000 1.039 162 I CA -0.368 60.979 61.300 0.078 0.000 1.074 162 I CB 1.448 39.475 38.000 0.045 0.000 1.228 162 I HN 0.317 nan 8.210 nan 0.000 0.436 163 V N 5.725 125.689 119.914 0.084 0.000 2.470 163 V HA 0.290 4.410 4.120 0.001 0.000 0.276 163 V C 0.813 176.946 176.094 0.065 0.000 1.040 163 V CA -0.307 62.038 62.300 0.076 0.000 1.008 163 V CB 1.077 32.923 31.823 0.039 0.000 0.990 163 V HN 0.811 nan 8.190 nan 0.000 0.477 164 A N 6.706 129.576 122.820 0.084 0.000 2.320 164 A HA 0.613 4.933 4.320 0.001 0.000 0.287 164 A C 0.096 177.690 177.584 0.015 0.000 1.181 164 A CA -0.445 51.638 52.037 0.076 0.000 0.831 164 A CB 0.242 19.339 19.000 0.162 0.000 1.102 164 A HN 0.848 nan 8.150 nan 0.000 0.513 165 K N 1.819 122.220 120.400 0.001 0.000 2.375 165 K HA 0.503 4.824 4.320 0.001 0.000 0.249 165 K C -0.899 175.681 176.600 -0.034 0.000 0.942 165 K CA -0.914 55.358 56.287 -0.025 0.000 0.806 165 K CB 2.360 34.851 32.500 -0.015 0.000 1.227 165 K HN 0.407 nan 8.250 nan 0.000 0.430 166 V N 2.119 122.000 119.914 -0.054 0.000 2.617 166 V HA 0.052 4.172 4.120 0.001 0.000 0.304 166 V C 1.386 177.474 176.094 -0.010 0.000 1.040 166 V CA 1.978 64.248 62.300 -0.050 0.000 1.149 166 V CB 0.276 32.069 31.823 -0.050 0.000 0.914 166 V HN 1.171 nan 8.190 nan 0.000 0.487 167 G N 3.757 112.558 108.800 0.001 0.000 2.234 167 G HA2 -0.185 3.775 3.960 0.001 0.000 0.235 167 G HA3 -0.185 3.775 3.960 0.001 0.000 0.235 167 G C -0.040 174.872 174.900 0.019 0.000 0.997 167 G CA 0.010 45.128 45.100 0.031 0.000 0.623 167 G HN 0.673 nan 8.290 nan 0.000 0.514 168 D N 0.349 120.752 120.400 0.005 0.000 2.399 168 D HA 0.469 5.110 4.640 0.001 0.000 0.241 168 D C 0.367 176.667 176.300 0.000 0.000 1.133 168 D CA 0.306 54.311 54.000 0.008 0.000 0.890 168 D CB 1.771 42.578 40.800 0.012 0.000 1.201 168 D HN 0.256 nan 8.370 nan 0.000 0.432 169 V N 2.977 122.892 119.914 0.000 0.000 2.407 169 V HA 0.326 4.446 4.120 0.001 0.000 0.291 169 V C 0.018 176.104 176.094 -0.013 0.000 1.018 169 V CA -0.727 61.565 62.300 -0.012 0.000 0.842 169 V CB 1.236 33.056 31.823 -0.007 0.000 0.996 169 V HN 0.291 nan 8.190 nan 0.000 0.426 170 L N 3.486 124.695 121.223 -0.024 0.000 2.329 170 L HA 0.672 5.013 4.340 0.001 0.000 0.279 170 L C -0.251 176.593 176.870 -0.043 0.000 1.014 170 L CA -0.647 54.176 54.840 -0.029 0.000 0.814 170 L CB 2.110 44.149 42.059 -0.033 0.000 1.257 170 L HN 0.569 nan 8.230 nan 0.000 0.424 171 E N 3.456 123.635 120.200 -0.036 0.000 2.134 171 E HA 0.522 4.872 4.350 0.001 0.000 0.278 171 E C -1.260 175.315 176.600 -0.042 0.000 0.959 171 E CA -0.306 56.072 56.400 -0.037 0.000 0.783 171 E CB 0.949 30.635 29.700 -0.023 0.000 1.095 171 E HN 0.294 nan 8.360 nan 0.000 0.399 172 I N 5.051 125.590 120.570 -0.052 0.000 2.497 172 I HA 0.379 4.549 4.170 0.001 0.000 0.284 172 I C 0.944 177.036 176.117 -0.041 0.000 1.060 172 I CA -0.076 61.192 61.300 -0.052 0.000 1.071 172 I CB 0.638 38.586 38.000 -0.087 0.000 1.216 172 I HN 0.825 nan 8.210 nan 0.000 0.442 173 G N 6.976 115.763 108.800 -0.022 0.000 2.611 173 G HA2 -0.312 3.648 3.960 0.001 0.000 0.301 173 G HA3 -0.312 3.648 3.960 0.001 0.000 0.301 173 G C 0.407 175.297 174.900 -0.017 0.000 1.233 173 G CA 0.764 45.856 45.100 -0.014 0.000 0.993 173 G HN 0.764 nan 8.290 nan 0.000 0.553 174 D N 0.689 121.081 120.400 -0.013 0.000 2.395 174 D HA 0.307 4.947 4.640 0.001 0.000 0.226 174 D C 1.016 177.297 176.300 -0.032 0.000 1.146 174 D CA 0.702 54.693 54.000 -0.014 0.000 0.830 174 D CB -0.320 40.480 40.800 0.000 0.000 0.958 174 D HN 1.250 nan 8.370 nan 0.000 0.501 175 V N -3.248 116.636 119.914 -0.050 0.000 2.815 175 V HA 0.612 4.733 4.120 0.001 0.000 0.314 175 V C -0.626 175.419 176.094 -0.081 0.000 1.064 175 V CA -1.156 61.096 62.300 -0.080 0.000 0.952 175 V CB 2.285 34.044 31.823 -0.107 0.000 1.020 175 V HN -0.080 nan 8.190 nan 0.000 0.439 176 K N 2.932 123.276 120.400 -0.093 0.000 2.244 176 K HA 0.714 5.034 4.320 0.001 0.000 0.260 176 K C -1.343 175.193 176.600 -0.106 0.000 0.951 176 K CA -0.759 55.478 56.287 -0.083 0.000 0.826 176 K CB 1.657 34.117 32.500 -0.067 0.000 1.108 176 K HN 0.823 nan 8.250 nan 0.000 0.433 177 I N 4.574 125.086 120.570 -0.097 0.000 2.355 177 I HA 0.346 4.516 4.170 0.001 0.000 0.288 177 I C -0.164 175.915 176.117 -0.064 0.000 0.999 177 I CA -0.725 60.516 61.300 -0.099 0.000 1.163 177 I CB 1.548 39.468 38.000 -0.132 0.000 1.316 177 I HN 0.383 nan 8.210 nan 0.000 0.454 178 R N 5.339 125.786 120.500 -0.088 0.000 2.255 178 R HA 0.544 4.885 4.340 0.001 0.000 0.326 178 R C -0.939 175.315 176.300 -0.076 0.000 0.986 178 R CA -0.776 55.247 56.100 -0.128 0.000 0.847 178 R CB 1.995 32.109 30.300 -0.310 0.000 1.111 178 R HN 0.333 nan 8.270 nan 0.000 0.452 179 V N 6.043 125.928 119.914 -0.048 0.000 2.432 179 V HA 0.338 4.458 4.120 0.001 0.000 0.275 179 V C 0.294 176.287 176.094 -0.169 0.000 1.043 179 V CA -0.254 61.997 62.300 -0.081 0.000 0.925 179 V CB 0.908 32.719 31.823 -0.020 0.000 0.985 179 V HN 0.586 nan 8.190 nan 0.000 0.466 180 L N 2.856 123.911 121.223 -0.279 0.000 2.257 180 L HA 0.601 4.942 4.340 0.001 0.000 0.257 180 L C -0.477 176.259 176.870 -0.224 0.000 1.033 180 L CA -1.157 53.521 54.840 -0.269 0.000 0.835 180 L CB 2.008 43.764 42.059 -0.506 0.000 1.398 180 L HN 0.501 nan 8.230 nan 0.000 0.429 181 D N 0.227 120.605 120.400 -0.036 0.000 2.443 181 D HA 0.218 4.859 4.640 0.001 0.000 0.239 181 D C -0.246 175.701 176.300 -0.587 0.000 1.136 181 D CA 0.361 54.248 54.000 -0.188 0.000 0.879 181 D CB 0.948 41.737 40.800 -0.018 0.000 1.195 181 D HN 0.323 nan 8.370 nan 0.000 0.443 182 S N 0.972 116.251 115.700 -0.702 0.000 2.651 182 S HA 0.524 4.995 4.470 0.001 0.000 0.291 182 S C -0.667 173.308 174.600 -1.041 0.000 1.141 182 S CA -0.822 56.900 58.200 -0.796 0.000 1.027 182 S CB 0.385 63.309 63.200 -0.460 0.000 1.043 182 S HN 0.440 nan 8.310 nan 0.000 0.530 183 F N 0.959 120.834 119.950 -0.126 0.000 2.881 183 F HA 0.304 4.831 4.527 0.001 0.000 0.343 183 F C 0.371 176.066 175.800 -0.176 0.000 1.233 183 F CA -0.812 57.079 58.000 -0.183 0.000 1.262 183 F CB 0.542 39.378 39.000 -0.274 0.000 0.980 183 F HN 0.436 nan 8.300 nan 0.000 0.506 184 D N 1.730 122.046 120.400 -0.140 0.000 2.508 184 D HA 0.087 4.728 4.640 0.001 0.000 0.224 184 D C 1.440 177.559 176.300 -0.302 0.000 1.171 184 D CA 0.156 54.046 54.000 -0.183 0.000 1.006 184 D CB 0.407 41.038 40.800 -0.281 0.000 1.073 184 D HN 0.295 nan 8.370 nan 0.000 0.513 185 R N 0.955 121.090 120.500 -0.608 0.000 2.159 185 R HA -0.099 4.242 4.340 0.001 0.000 0.237 185 R C 1.721 177.855 176.300 -0.277 0.000 1.131 185 R CA 1.334 57.156 56.100 -0.464 0.000 0.982 185 R CB -0.037 29.955 30.300 -0.514 0.000 0.868 185 R HN 0.338 nan 8.270 nan 0.000 0.453 186 T N 0.821 115.244 114.554 -0.218 0.000 2.777 186 T HA -0.116 4.234 4.350 0.001 0.000 0.266 186 T C 1.967 176.734 174.700 0.112 0.000 1.040 186 T CA 1.304 63.439 62.100 0.058 0.000 1.141 186 T CB -0.195 68.797 68.868 0.206 0.000 0.868 186 T HN 0.377 nan 8.240 nan 0.000 0.444 187 A N 1.435 124.309 122.820 0.089 0.000 1.940 187 A HA -0.048 4.273 4.320 0.001 0.000 0.219 187 A C 2.274 179.799 177.584 -0.098 0.000 1.176 187 A CA 1.234 53.215 52.037 -0.095 0.000 0.631 187 A CB -0.931 17.896 19.000 -0.287 0.000 0.814 187 A HN 0.497 nan 8.150 nan 0.000 0.446 188 L N -0.344 120.820 121.223 -0.099 0.000 2.079 188 L HA -0.162 4.178 4.340 0.001 0.000 0.210 188 L C 2.090 178.918 176.870 -0.071 0.000 1.081 188 L CA 1.624 56.408 54.840 -0.093 0.000 0.752 188 L CB -0.374 41.629 42.059 -0.093 0.000 0.896 188 L HN 0.486 nan 8.230 nan 0.000 0.433 189 V N -5.954 113.928 119.914 -0.053 0.000 3.376 189 V HA 0.145 4.265 4.120 0.001 0.000 0.313 189 V C 0.697 176.761 176.094 -0.049 0.000 1.393 189 V CA -0.209 62.059 62.300 -0.054 0.000 1.125 189 V CB -0.123 31.668 31.823 -0.053 0.000 1.037 189 V HN 0.123 nan 8.190 nan 0.000 0.440 190 T N 4.293 118.830 114.554 -0.028 0.000 3.176 190 T HA 0.612 4.962 4.350 0.001 0.000 0.301 190 T C -0.292 174.373 174.700 -0.058 0.000 1.115 190 T CA 0.253 62.338 62.100 -0.024 0.000 1.027 190 T CB -0.303 68.629 68.868 0.107 0.000 1.063 190 T HN 0.352 nan 8.240 nan 0.000 0.669 191 L N 3.589 124.772 121.223 -0.068 0.000 2.341 191 L HA 0.557 4.897 4.340 0.001 0.000 0.267 191 L C -2.248 174.591 176.870 -0.053 0.000 1.009 191 L CA -2.880 51.922 54.840 -0.062 0.000 0.819 191 L CB 1.535 43.558 42.059 -0.060 0.000 1.323 191 L HN 0.199 nan 8.230 nan 0.000 0.425 192 P HA 0.013 nan 4.420 nan 0.000 0.268 192 P C -0.777 176.509 177.300 -0.022 0.000 1.208 192 P CA -0.399 62.683 63.100 -0.029 0.000 0.777 192 P CB 0.453 32.137 31.700 -0.027 0.000 0.875 193 K N 1.480 121.875 120.400 -0.010 0.000 2.561 193 K HA 0.112 4.432 4.320 0.001 0.000 0.280 193 K C 1.187 177.785 176.600 -0.003 0.000 0.975 193 K CA 1.145 57.430 56.287 -0.003 0.000 1.024 193 K CB -0.677 31.828 32.500 0.009 0.000 0.883 193 K HN 0.757 nan 8.250 nan 0.000 0.496 194 G N 1.743 110.543 108.800 -0.001 0.000 2.205 194 G HA2 -0.242 3.718 3.960 0.001 0.000 0.261 194 G HA3 -0.242 3.718 3.960 0.001 0.000 0.261 194 G C -0.195 174.707 174.900 0.002 0.000 0.980 194 G CA 0.184 45.286 45.100 0.005 0.000 0.632 194 G HN 0.523 nan 8.290 nan 0.000 0.533 195 V N 1.488 121.397 119.914 -0.009 0.000 2.394 195 V HA 0.659 4.780 4.120 0.001 0.000 0.282 195 V C 0.908 176.991 176.094 -0.018 0.000 1.031 195 V CA 0.112 62.405 62.300 -0.012 0.000 0.881 195 V CB 1.605 33.414 31.823 -0.023 0.000 0.982 195 V HN 0.532 nan 8.190 nan 0.000 0.451 196 S N 3.310 119.011 115.700 0.002 0.000 2.531 196 S HA 0.118 4.588 4.470 0.001 0.000 0.279 196 S C 1.165 175.745 174.600 -0.034 0.000 1.305 196 S CA -0.002 58.203 58.200 0.008 0.000 1.058 196 S CB 0.755 64.014 63.200 0.098 0.000 0.899 196 S HN 1.001 nan 8.310 nan 0.000 0.493 197 S N 4.309 119.931 115.700 -0.130 0.000 2.577 197 S HA 0.169 4.639 4.470 0.001 0.000 0.219 197 S C 0.817 175.342 174.600 -0.125 0.000 0.962 197 S CA -0.314 57.803 58.200 -0.138 0.000 0.921 197 S CB -0.429 62.674 63.200 -0.163 0.000 0.789 197 S HN 0.834 nan 8.310 nan 0.000 0.497 198 Y N 1.792 122.087 120.300 -0.008 0.000 2.420 198 Y HA 0.158 4.709 4.550 0.001 0.000 0.292 198 Y C 1.192 177.086 175.900 -0.010 0.000 1.119 198 Y CA -0.011 58.085 58.100 -0.007 0.000 1.229 198 Y CB -0.055 38.403 38.460 -0.005 0.000 1.026 198 Y HN 0.297 nan 8.280 nan 0.000 0.554 199 D N 1.137 121.619 120.400 0.138 0.000 2.401 199 D HA -0.020 4.620 4.640 0.001 0.000 0.254 199 D C 0.536 176.859 176.300 0.037 0.000 1.192 199 D CA 0.306 54.349 54.000 0.072 0.000 0.885 199 D CB 0.926 41.754 40.800 0.047 0.000 1.147 199 D HN 0.140 nan 8.370 nan 0.000 0.478 200 K N 2.831 123.248 120.400 0.029 0.000 2.362 200 K HA -0.040 4.280 4.320 0.001 0.000 0.200 200 K C 1.700 178.298 176.600 -0.004 0.000 1.046 200 K CA 0.779 57.073 56.287 0.011 0.000 0.952 200 K CB 0.112 32.617 32.500 0.010 0.000 0.753 200 K HN 0.481 nan 8.250 nan 0.000 0.466 201 A N 1.947 124.764 122.820 -0.004 0.000 2.067 201 A HA -0.117 4.204 4.320 0.001 0.000 0.219 201 A C 2.072 179.642 177.584 -0.024 0.000 1.158 201 A CA 0.984 53.013 52.037 -0.014 0.000 0.661 201 A CB -0.767 18.226 19.000 -0.012 0.000 0.801 201 A HN 0.500 nan 8.150 nan 0.000 0.452 202 I N -3.020 117.536 120.570 -0.024 0.000 2.614 202 I HA -0.128 4.042 4.170 0.001 0.000 0.258 202 I C 1.667 177.755 176.117 -0.048 0.000 1.189 202 I CA 1.087 62.364 61.300 -0.038 0.000 1.462 202 I CB -0.345 37.632 38.000 -0.039 0.000 1.092 202 I HN 0.180 nan 8.210 nan 0.000 0.442 203 L N 1.105 122.303 121.223 -0.041 0.000 2.362 203 L HA -0.096 4.244 4.340 0.001 0.000 0.219 203 L C 1.425 178.261 176.870 -0.057 0.000 1.134 203 L CA 0.833 55.645 54.840 -0.048 0.000 0.807 203 L CB -0.677 41.360 42.059 -0.036 0.000 0.927 203 L HN 0.287 nan 8.230 nan 0.000 0.447 204 D N -0.074 120.294 120.400 -0.053 0.000 2.340 204 D HA 0.009 4.649 4.640 0.001 0.000 0.220 204 D C 1.913 178.172 176.300 -0.070 0.000 1.039 204 D CA 0.561 54.526 54.000 -0.059 0.000 0.866 204 D CB 0.358 41.129 40.800 -0.048 0.000 0.913 204 D HN 0.273 nan 8.370 nan 0.000 0.523 205 G N 0.609 109.365 108.800 -0.074 0.000 2.920 205 G HA2 -0.119 3.842 3.960 0.001 0.000 0.208 205 G HA3 -0.119 3.842 3.960 0.001 0.000 0.208 205 G C 1.441 176.277 174.900 -0.107 0.000 1.159 205 G CA -0.044 45.005 45.100 -0.085 0.000 0.784 205 G HN 0.087 nan 8.290 nan 0.000 0.535 206 M N 1.073 120.603 119.600 -0.117 0.000 2.067 206 M HA -0.038 4.443 4.480 0.001 0.000 0.260 206 M C 1.796 178.003 176.300 -0.155 0.000 1.069 206 M CA 1.675 56.886 55.300 -0.149 0.000 1.117 206 M CB -0.184 32.318 32.600 -0.163 0.000 1.334 206 M HN 0.046 nan 8.290 nan 0.000 0.407 207 D N -0.210 120.108 120.400 -0.137 0.000 2.221 207 D HA -0.190 4.450 4.640 0.001 0.000 0.204 207 D C 1.815 178.046 176.300 -0.116 0.000 0.982 207 D CA 1.211 55.133 54.000 -0.131 0.000 0.857 207 D CB -0.369 40.369 40.800 -0.104 0.000 0.934 207 D HN 0.628 nan 8.370 nan 0.000 0.475 208 E N 0.230 120.365 120.200 -0.108 0.000 2.358 208 E HA -0.090 4.261 4.350 0.001 0.000 0.195 208 E C 1.540 178.069 176.600 -0.118 0.000 1.010 208 E CA 0.384 56.725 56.400 -0.099 0.000 0.856 208 E CB 0.282 29.930 29.700 -0.088 0.000 0.795 208 E HN 0.320 nan 8.360 nan 0.000 0.504 209 R N -1.267 119.150 120.500 -0.139 0.000 2.544 209 R HA 0.447 4.788 4.340 0.001 0.000 0.303 209 R C -0.316 175.887 176.300 -0.162 0.000 0.939 209 R CA 0.186 56.190 56.100 -0.160 0.000 1.102 209 R CB 1.030 31.226 30.300 -0.174 0.000 1.440 209 R HN 0.008 nan 8.270 nan 0.000 0.532 210 A N 1.075 123.790 122.820 -0.176 0.000 2.540 210 A HA 0.601 4.921 4.320 0.001 0.000 0.297 210 A C -0.913 176.513 177.584 -0.263 0.000 1.056 210 A CA -0.380 51.537 52.037 -0.200 0.000 0.700 210 A CB 1.951 20.796 19.000 -0.258 0.000 1.280 210 A HN 0.298 nan 8.150 nan 0.000 0.398 211 V N -0.583 119.136 119.914 -0.325 0.000 3.159 211 V HA 0.698 4.819 4.120 0.001 0.000 0.308 211 V C -0.679 175.080 176.094 -0.558 0.000 1.190 211 V CA -1.150 60.885 62.300 -0.442 0.000 1.037 211 V CB 1.798 33.326 31.823 -0.492 0.000 1.060 211 V HN 0.889 nan 8.190 nan 0.000 0.437 212 N N 0.152 118.510 118.700 -0.571 0.000 2.430 212 N HA 0.678 5.419 4.740 0.001 0.000 0.298 212 N C -1.921 173.168 175.510 -0.702 0.000 1.130 212 N CA -0.587 52.123 53.050 -0.568 0.000 0.894 212 N CB 2.071 40.258 38.487 -0.501 0.000 1.209 212 N HN 0.745 nan 8.380 nan 0.000 0.503 213 Y N 0.870 120.968 120.300 -0.338 0.000 2.393 213 Y HA 0.430 4.981 4.550 0.001 0.000 0.341 213 Y C -0.627 175.075 175.900 -0.331 0.000 0.988 213 Y CA -1.043 56.889 58.100 -0.280 0.000 1.078 213 Y CB 1.533 39.889 38.460 -0.172 0.000 1.203 213 Y HN 0.266 nan 8.280 nan 0.000 0.453 214 L N 5.368 126.522 121.223 -0.115 0.000 2.298 214 L HA 0.591 4.931 4.340 0.001 0.000 0.284 214 L C -1.245 175.560 176.870 -0.109 0.000 1.013 214 L CA -0.595 54.184 54.840 -0.101 0.000 0.824 214 L CB 0.497 42.464 42.059 -0.153 0.000 1.221 214 L HN 0.522 nan 8.230 nan 0.000 0.418 215 I N 4.765 125.270 120.570 -0.109 0.000 2.339 215 I HA 0.343 4.513 4.170 0.001 0.000 0.290 215 I C -0.191 175.791 176.117 -0.225 0.000 0.994 215 I CA -0.426 60.776 61.300 -0.163 0.000 1.191 215 I CB 1.248 39.147 38.000 -0.168 0.000 1.343 215 I HN 0.570 nan 8.210 nan 0.000 0.458 216 E N 5.034 125.116 120.200 -0.197 0.000 2.151 216 E HA 0.453 4.803 4.350 0.001 0.000 0.275 216 E C -0.395 176.084 176.600 -0.203 0.000 0.936 216 E CA -0.566 55.718 56.400 -0.192 0.000 0.777 216 E CB 2.060 31.691 29.700 -0.115 0.000 1.108 216 E HN 0.657 nan 8.360 nan 0.000 0.401 217 T N -1.668 112.736 114.554 -0.250 0.000 2.888 217 T HA 0.206 4.557 4.350 0.001 0.000 0.288 217 T C 1.051 175.712 174.700 -0.065 0.000 1.063 217 T CA -0.508 61.482 62.100 -0.184 0.000 1.010 217 T CB 1.385 70.079 68.868 -0.289 0.000 1.214 217 T HN 0.315 nan 8.240 nan 0.000 0.533 218 S N -0.766 114.934 115.700 -0.000 0.000 2.507 218 S HA 0.134 4.604 4.470 0.001 0.000 0.235 218 S C 1.797 176.453 174.600 0.092 0.000 0.988 218 S CA 0.626 58.849 58.200 0.039 0.000 0.944 218 S CB -0.746 62.478 63.200 0.041 0.000 0.762 218 S HN 1.126 nan 8.310 nan 0.000 0.526 219 G N -0.079 108.821 108.800 0.167 0.000 3.126 219 G HA2 0.578 4.538 3.960 0.001 0.000 0.224 219 G HA3 0.578 4.538 3.960 0.001 0.000 0.224 219 G C 0.582 175.759 174.900 0.462 0.000 1.142 219 G CA 0.043 45.335 45.100 0.319 0.000 0.759 219 G HN 1.068 nan 8.290 nan 0.000 0.550 220 G N -0.526 108.418 108.800 0.240 0.000 2.315 220 G HA2 0.420 4.380 3.960 0.001 0.000 0.296 220 G HA3 0.420 4.380 3.960 0.001 0.000 0.296 220 G C -0.544 174.266 174.900 -0.150 0.000 1.289 220 G CA -0.004 45.210 45.100 0.190 0.000 0.996 220 G HN 1.185 nan 8.290 nan 0.000 0.487 221 S N -1.901 113.715 115.700 -0.140 0.000 2.566 221 S HA 0.835 5.305 4.470 0.001 0.000 0.298 221 S C -0.845 173.647 174.600 -0.180 0.000 1.083 221 S CA -0.172 57.887 58.200 -0.236 0.000 0.978 221 S CB 2.062 65.195 63.200 -0.113 0.000 1.073 221 S HN 2.180 nan 8.310 nan 0.000 0.491 222 V N 2.759 122.571 119.914 -0.171 0.000 2.588 222 V HA 0.592 4.713 4.120 0.001 0.000 0.304 222 V C -2.005 174.116 176.094 0.044 0.000 1.042 222 V CA -0.823 61.460 62.300 -0.028 0.000 0.877 222 V CB 1.629 33.502 31.823 0.084 0.000 0.996 222 V HN 0.986 nan 8.190 nan 0.000 0.425 223 Y N 6.808 127.063 120.300 -0.074 0.000 2.353 223 Y HA 0.513 5.063 4.550 0.001 0.000 0.340 223 Y C -0.179 175.740 175.900 0.032 0.000 0.972 223 Y CA -0.356 57.731 58.100 -0.021 0.000 1.157 223 Y CB 0.658 39.083 38.460 -0.059 0.000 1.157 223 Y HN 0.816 nan 8.280 nan 0.000 0.495 224 H N 4.879 123.877 119.070 -0.120 0.000 2.597 224 H HA 0.204 4.760 4.556 0.001 0.000 0.303 224 H C 0.139 175.441 175.328 -0.043 0.000 1.057 224 H CA 0.165 56.254 56.048 0.068 0.000 1.261 224 H CB 1.440 31.335 29.762 0.222 0.000 1.397 224 H HN 0.792 nan 8.280 nan 0.000 0.461 225 S N 2.899 118.696 115.700 0.161 0.000 2.634 225 S HA 0.199 4.669 4.470 0.001 0.000 0.221 225 S C 1.310 176.087 174.600 0.294 0.000 0.952 225 S CA 0.146 58.482 58.200 0.226 0.000 0.930 225 S CB -0.151 63.308 63.200 0.431 0.000 0.780 225 S HN 0.975 nan 8.310 nan 0.000 0.498 226 G N 3.001 112.104 108.800 0.506 0.000 2.634 226 G HA2 -0.355 3.605 3.960 0.001 0.000 0.309 226 G HA3 -0.355 3.605 3.960 0.001 0.000 0.309 226 G C -0.239 174.852 174.900 0.319 0.000 1.265 226 G CA 0.597 45.945 45.100 0.413 0.000 0.998 226 G HN 0.869 nan 8.290 nan 0.000 0.551 227 D N -0.273 120.169 120.400 0.070 0.000 3.068 227 D HA 0.490 5.131 4.640 0.001 0.000 0.327 227 D C 0.437 176.837 176.300 0.166 0.000 1.361 227 D CA 0.154 54.267 54.000 0.189 0.000 0.877 227 D CB 0.116 41.065 40.800 0.247 0.000 1.088 227 D HN 0.399 nan 8.370 nan 0.000 0.489 228 S N 0.382 116.199 115.700 0.194 0.000 2.558 228 S HA 0.016 4.486 4.470 0.001 0.000 0.291 228 S C 0.537 175.404 174.600 0.445 0.000 1.306 228 S CA -0.064 58.309 58.200 0.288 0.000 1.056 228 S CB 0.378 63.822 63.200 0.407 0.000 0.836 228 S HN 0.392 nan 8.310 nan 0.000 0.504 229 H N 0.184 119.372 119.070 0.196 0.000 2.309 229 H HA 0.132 4.689 4.556 0.001 0.000 0.341 229 H C -0.372 175.094 175.328 0.229 0.000 1.677 229 H CA -0.488 55.682 56.048 0.203 0.000 1.440 229 H CB 0.280 30.125 29.762 0.138 0.000 1.693 229 H HN 0.593 nan 8.280 nan 0.000 0.608 230 Y N 0.731 121.194 120.300 0.272 0.000 2.377 230 Y HA 0.123 4.673 4.550 0.001 0.000 0.330 230 Y C -0.136 175.705 175.900 -0.099 0.000 1.108 230 Y CA 0.056 58.264 58.100 0.180 0.000 1.308 230 Y CB 0.738 39.286 38.460 0.148 0.000 1.216 230 Y HN 0.288 nan 8.280 nan 0.000 0.518 231 S N 4.699 119.551 115.700 -1.413 0.000 2.547 231 S HA 0.301 4.771 4.470 0.001 0.000 0.281 231 S C 0.273 174.143 174.600 -1.216 0.000 1.118 231 S CA -0.940 56.511 58.200 -1.249 0.000 0.947 231 S CB 0.826 62.969 63.200 -1.761 0.000 1.053 231 S HN 0.860 nan 8.310 nan 0.000 0.482 232 N N 2.091 120.484 118.700 -0.512 0.000 2.258 232 N HA -0.128 4.612 4.740 0.001 0.000 0.187 232 N C 1.016 176.315 175.510 -0.351 0.000 1.012 232 N CA 1.280 54.191 53.050 -0.231 0.000 0.870 232 N CB -0.504 37.940 38.487 -0.070 0.000 0.977 232 N HN 0.750 nan 8.380 nan 0.000 0.434 233 Y N 0.518 120.395 120.300 -0.706 0.000 2.569 233 Y HA -0.153 4.398 4.550 0.001 0.000 0.293 233 Y C 1.502 177.049 175.900 -0.590 0.000 1.144 233 Y CA 0.856 58.589 58.100 -0.612 0.000 1.321 233 Y CB -0.445 37.655 38.460 -0.600 0.000 0.982 233 Y HN 0.162 nan 8.280 nan 0.000 0.558 234 Y N -1.502 118.453 120.300 -0.575 0.000 2.256 234 Y HA -0.324 4.226 4.550 0.001 0.000 0.288 234 Y C 2.494 178.210 175.900 -0.308 0.000 1.155 234 Y CA 0.507 58.389 58.100 -0.363 0.000 1.203 234 Y CB -0.333 37.921 38.460 -0.342 0.000 0.980 234 Y HN 0.211 nan 8.280 nan 0.000 0.530 235 A N -0.020 122.709 122.820 -0.152 0.000 1.969 235 A HA -0.199 4.121 4.320 0.001 0.000 0.218 235 A C 2.058 179.524 177.584 -0.197 0.000 1.169 235 A CA 1.671 53.630 52.037 -0.129 0.000 0.635 235 A CB -0.405 18.536 19.000 -0.099 0.000 0.810 235 A HN 0.252 nan 8.150 nan 0.000 0.445 236 K N 0.168 120.325 120.400 -0.405 0.000 2.025 236 K HA -0.129 4.191 4.320 0.001 0.000 0.207 236 K C 1.697 178.208 176.600 -0.148 0.000 1.049 236 K CA 2.044 58.051 56.287 -0.466 0.000 0.933 236 K CB -0.803 30.997 32.500 -1.166 0.000 0.714 236 K HN 0.736 nan 8.250 nan 0.000 0.438 237 H N -1.648 117.375 119.070 -0.078 0.000 2.352 237 H HA -0.066 4.491 4.556 0.001 0.000 0.299 237 H C 1.845 177.225 175.328 0.085 0.000 1.097 237 H CA 0.761 56.904 56.048 0.159 0.000 1.311 237 H CB -0.036 29.916 29.762 0.317 0.000 1.377 237 H HN 0.453 nan 8.280 nan 0.000 0.504 238 G N 0.679 109.527 108.800 0.080 0.000 2.408 238 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 238 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 238 G C 1.519 176.410 174.900 -0.014 0.000 1.150 238 G CA 0.678 45.781 45.100 0.005 0.000 0.776 238 G HN 0.317 nan 8.290 nan 0.000 0.542 239 N N 1.188 119.858 118.700 -0.051 0.000 2.120 239 N HA -0.059 4.682 4.740 0.001 0.000 0.188 239 N C 1.593 177.029 175.510 -0.124 0.000 1.024 239 N CA 1.213 54.216 53.050 -0.077 0.000 0.852 239 N CB -0.217 38.211 38.487 -0.098 0.000 1.003 239 N HN 0.183 nan 8.380 nan 0.000 0.424 240 D N -1.048 119.232 120.400 -0.201 0.000 2.194 240 D HA 0.014 4.655 4.640 0.001 0.000 0.204 240 D C -0.114 175.776 176.300 -0.682 0.000 0.964 240 D CA 0.885 54.584 54.000 -0.502 0.000 0.846 240 D CB 0.195 40.549 40.800 -0.743 0.000 0.962 240 D HN 0.299 nan 8.370 nan 0.000 0.490 241 Y N -0.390 119.927 120.300 0.027 0.000 2.553 241 Y HA 0.292 4.843 4.550 0.001 0.000 0.347 241 Y C 0.184 176.088 175.900 0.008 0.000 1.019 241 Y CA -1.220 56.893 58.100 0.022 0.000 1.032 241 Y CB 1.389 39.870 38.460 0.036 0.000 1.284 241 Y HN -0.390 nan 8.280 nan 0.000 0.466 242 Q N 3.293 123.197 119.800 0.174 0.000 2.314 242 Q HA 0.386 4.726 4.340 0.001 0.000 0.257 242 Q C -1.312 174.732 176.000 0.074 0.000 0.975 242 Q CA -0.024 55.834 55.803 0.092 0.000 0.933 242 Q CB 0.489 29.272 28.738 0.074 0.000 1.195 242 Q HN 0.708 nan 8.270 nan 0.000 0.426 243 I N 4.558 125.145 120.570 0.029 0.000 2.354 243 I HA 0.129 4.299 4.170 0.001 0.000 0.286 243 I C 0.587 176.660 176.117 -0.074 0.000 1.007 243 I CA -0.542 60.746 61.300 -0.020 0.000 1.167 243 I CB 1.406 39.367 38.000 -0.066 0.000 1.320 243 I HN 0.537 nan 8.210 nan 0.000 0.458 244 D N 4.498 124.828 120.400 -0.117 0.000 2.144 244 D HA 0.030 4.670 4.640 0.001 0.000 0.207 244 D C 0.476 176.578 176.300 -0.331 0.000 0.970 244 D CA 1.532 55.397 54.000 -0.226 0.000 0.853 244 D CB 0.587 41.146 40.800 -0.402 0.000 1.007 244 D HN 0.175 nan 8.370 nan 0.000 0.469 245 V N 0.791 120.510 119.914 -0.324 0.000 2.487 245 V HA 0.617 4.738 4.120 0.001 0.000 0.298 245 V C -0.343 175.604 176.094 -0.245 0.000 1.028 245 V CA -0.966 61.135 62.300 -0.332 0.000 0.860 245 V CB 1.696 33.315 31.823 -0.339 0.000 0.991 245 V HN 0.126 nan 8.190 nan 0.000 0.427 246 A N 5.848 128.479 122.820 -0.314 0.000 2.303 246 A HA 0.880 5.200 4.320 0.001 0.000 0.320 246 A C -0.869 176.475 177.584 -0.400 0.000 1.192 246 A CA -0.506 51.365 52.037 -0.277 0.000 0.821 246 A CB 0.756 19.531 19.000 -0.375 0.000 1.188 246 A HN 0.819 nan 8.150 nan 0.000 0.492 247 L N 3.614 124.584 121.223 -0.421 0.000 2.280 247 L HA 0.512 4.852 4.340 0.001 0.000 0.287 247 L C -0.891 175.545 176.870 -0.723 0.000 1.023 247 L CA -0.129 54.173 54.840 -0.896 0.000 0.819 247 L CB 0.949 42.275 42.059 -1.222 0.000 1.212 247 L HN 0.574 nan 8.230 nan 0.000 0.420 248 L N 2.137 123.024 121.223 -0.560 0.000 2.385 248 L HA 0.472 4.812 4.340 0.001 0.000 0.273 248 L C 0.002 177.023 176.870 0.252 0.000 0.990 248 L CA -0.508 54.295 54.840 -0.061 0.000 0.821 248 L CB 2.227 44.213 42.059 -0.122 0.000 1.279 248 L HN 0.476 nan 8.230 nan 0.000 0.412 249 S N 1.512 117.502 115.700 0.484 0.000 2.528 249 S HA 0.391 4.861 4.470 0.001 0.000 0.277 249 S C -0.935 173.892 174.600 0.379 0.000 1.297 249 S CA -0.065 58.447 58.200 0.520 0.000 1.052 249 S CB 0.416 63.854 63.200 0.397 0.000 0.917 249 S HN 0.395 nan 8.310 nan 0.000 0.492 250 Y N 1.165 121.601 120.300 0.227 0.000 2.576 250 Y HA 0.726 5.276 4.550 0.001 0.000 0.346 250 Y C -0.029 175.997 175.900 0.211 0.000 1.018 250 Y CA -0.293 57.897 58.100 0.151 0.000 1.050 250 Y CB 1.738 40.231 38.460 0.054 0.000 1.280 250 Y HN 0.811 nan 8.280 nan 0.000 0.474 251 G N 2.647 111.165 108.800 -0.470 0.000 2.368 251 G HA2 0.338 4.299 3.960 0.001 0.000 0.293 251 G HA3 0.338 4.299 3.960 0.001 0.000 0.293 251 G C -2.120 172.668 174.900 -0.186 0.000 1.467 251 G CA -1.084 43.911 45.100 -0.176 0.000 0.804 251 G HN 0.564 nan 8.290 nan 0.000 0.535 252 E N 0.920 121.138 120.200 0.031 0.000 2.044 252 E HA 0.295 4.645 4.350 0.001 0.000 0.282 252 E C 0.131 176.682 176.600 -0.081 0.000 1.031 252 E CA -0.549 55.827 56.400 -0.040 0.000 0.824 252 E CB 0.154 29.836 29.700 -0.030 0.000 1.076 252 E HN 0.350 nan 8.360 nan 0.000 0.395 253 N N 5.700 124.368 118.700 -0.053 0.000 2.483 253 N HA 0.125 4.866 4.740 0.001 0.000 0.264 253 N C -2.216 173.151 175.510 -0.239 0.000 1.197 253 N CA -0.945 52.031 53.050 -0.123 0.000 0.927 253 N CB 0.593 39.081 38.487 0.003 0.000 1.065 253 N HN 0.388 nan 8.380 nan 0.000 0.461 254 P HA 0.010 nan 4.420 nan 0.000 0.269 254 P C 0.140 177.364 177.300 -0.126 0.000 1.217 254 P CA -0.187 62.761 63.100 -0.253 0.000 0.783 254 P CB 0.664 32.197 31.700 -0.279 0.000 0.898 255 R N 1.448 121.896 120.500 -0.087 0.000 2.480 255 R HA 0.231 4.571 4.340 0.001 0.000 0.303 255 R C 0.962 177.241 176.300 -0.035 0.000 0.985 255 R CA 1.155 57.227 56.100 -0.047 0.000 1.051 255 R CB -1.101 29.178 30.300 -0.036 0.000 0.935 255 R HN 0.814 nan 8.270 nan 0.000 0.410 256 G N 2.295 111.085 108.800 -0.016 0.000 2.159 256 G HA2 -0.241 3.720 3.960 0.001 0.000 0.256 256 G HA3 -0.241 3.720 3.960 0.001 0.000 0.256 256 G C -0.331 174.574 174.900 0.009 0.000 0.977 256 G CA 0.087 45.187 45.100 -0.001 0.000 0.652 256 G HN 0.538 nan 8.290 nan 0.000 0.531 257 V N 0.344 120.260 119.914 0.003 0.000 2.769 257 V HA 0.815 4.935 4.120 0.001 0.000 0.312 257 V C 0.035 176.162 176.094 0.055 0.000 1.061 257 V CA -0.140 62.180 62.300 0.032 0.000 0.931 257 V CB 2.232 34.062 31.823 0.012 0.000 1.010 257 V HN 0.271 nan 8.190 nan 0.000 0.433 258 T N 2.503 117.113 114.554 0.093 0.000 2.930 258 T HA 0.347 4.697 4.350 0.001 0.000 0.313 258 T C -0.086 174.662 174.700 0.081 0.000 1.019 258 T CA -0.202 61.948 62.100 0.083 0.000 1.004 258 T CB 1.257 70.185 68.868 0.100 0.000 0.987 258 T HN 0.860 nan 8.240 nan 0.000 0.456 259 D N 1.592 122.008 120.400 0.027 0.000 2.486 259 D HA 0.172 4.813 4.640 0.001 0.000 0.243 259 D C -0.031 176.116 176.300 -0.255 0.000 1.146 259 D CA 0.234 54.206 54.000 -0.047 0.000 0.821 259 D CB 0.525 41.388 40.800 0.104 0.000 1.201 259 D HN 0.130 nan 8.370 nan 0.000 0.525 260 K N 0.839 121.131 120.400 -0.180 0.000 2.502 260 K HA 0.352 4.673 4.320 0.001 0.000 0.257 260 K C -0.208 176.358 176.600 -0.058 0.000 0.938 260 K CA -0.693 55.512 56.287 -0.137 0.000 0.819 260 K CB 1.962 34.421 32.500 -0.069 0.000 1.333 260 K HN 0.145 nan 8.250 nan 0.000 0.434 261 M N -0.024 119.605 119.600 0.047 0.000 2.226 261 M HA 0.237 4.717 4.480 0.001 0.000 0.324 261 M C 0.600 177.013 176.300 0.189 0.000 1.112 261 M CA 0.046 55.431 55.300 0.142 0.000 1.176 261 M CB 0.227 32.980 32.600 0.255 0.000 1.430 261 M HN 0.595 nan 8.290 nan 0.000 0.462 262 T N -0.290 114.371 114.554 0.179 0.000 2.816 262 T HA 0.266 4.617 4.350 0.001 0.000 0.282 262 T C 0.954 175.860 174.700 0.344 0.000 0.993 262 T CA -0.367 61.862 62.100 0.215 0.000 0.994 262 T CB 0.927 69.876 68.868 0.134 0.000 1.025 262 T HN 0.750 nan 8.240 nan 0.000 0.529 263 S N 0.700 116.669 115.700 0.450 0.000 2.374 263 S HA -0.160 4.310 4.470 0.001 0.000 0.227 263 S C 2.278 176.968 174.600 0.151 0.000 1.037 263 S CA 1.470 59.858 58.200 0.313 0.000 1.024 263 S CB -0.813 62.557 63.200 0.283 0.000 0.861 263 S HN 0.830 nan 8.310 nan 0.000 0.456 264 S N 1.404 117.189 115.700 0.141 0.000 2.356 264 S HA -0.161 4.309 4.470 0.001 0.000 0.223 264 S C 1.509 176.133 174.600 0.040 0.000 1.032 264 S CA 1.357 59.613 58.200 0.095 0.000 1.005 264 S CB -0.559 62.681 63.200 0.067 0.000 0.867 264 S HN 0.380 nan 8.310 nan 0.000 0.449 265 D N 0.735 121.148 120.400 0.022 0.000 2.218 265 D HA -0.048 4.592 4.640 0.001 0.000 0.204 265 D C 2.004 178.345 176.300 0.070 0.000 0.976 265 D CA 0.754 54.734 54.000 -0.032 0.000 0.853 265 D CB -0.425 40.393 40.800 0.031 0.000 0.939 265 D HN 0.294 nan 8.370 nan 0.000 0.481 266 V N 0.877 120.827 119.914 0.060 0.000 2.343 266 V HA -0.220 3.900 4.120 0.001 0.000 0.247 266 V C 2.570 178.579 176.094 -0.142 0.000 1.051 266 V CA 1.158 63.432 62.300 -0.043 0.000 1.036 266 V CB -0.361 31.394 31.823 -0.114 0.000 0.654 266 V HN 0.216 nan 8.190 nan 0.000 0.451 267 L N -0.794 120.394 121.223 -0.059 0.000 2.044 267 L HA -0.123 4.217 4.340 0.001 0.000 0.205 267 L C 2.767 179.557 176.870 -0.133 0.000 1.075 267 L CA 1.521 56.323 54.840 -0.063 0.000 0.747 267 L CB -0.600 41.573 42.059 0.191 0.000 0.903 267 L HN 0.195 nan 8.230 nan 0.000 0.435 268 R N 0.128 120.611 120.500 -0.029 0.000 2.091 268 R HA -0.163 4.178 4.340 0.001 0.000 0.238 268 R C 2.436 178.785 176.300 0.082 0.000 1.136 268 R CA 1.446 57.548 56.100 0.003 0.000 0.959 268 R CB -0.564 29.609 30.300 -0.212 0.000 0.856 268 R HN 0.361 nan 8.270 nan 0.000 0.437 269 A N 1.177 124.080 122.820 0.138 0.000 1.902 269 A HA -0.101 4.220 4.320 0.001 0.000 0.217 269 A C 2.371 179.707 177.584 -0.413 0.000 1.181 269 A CA 1.635 53.647 52.037 -0.042 0.000 0.623 269 A CB -0.624 18.234 19.000 -0.237 0.000 0.818 269 A HN 0.406 nan 8.150 nan 0.000 0.443 270 A N -0.345 122.117 122.820 -0.596 0.000 1.902 270 A HA -0.184 4.137 4.320 0.001 0.000 0.217 270 A C 2.041 179.108 177.584 -0.861 0.000 1.181 270 A CA 1.811 53.256 52.037 -0.986 0.000 0.623 270 A CB -0.512 17.433 19.000 -1.759 0.000 0.818 270 A HN 0.685 nan 8.150 nan 0.000 0.443 271 E N -0.274 119.567 120.200 -0.598 0.000 2.072 271 E HA -0.129 4.222 4.350 0.001 0.000 0.191 271 E C 2.107 178.669 176.600 -0.063 0.000 0.985 271 E CA 1.266 57.597 56.400 -0.116 0.000 0.801 271 E CB -0.084 29.700 29.700 0.140 0.000 0.750 271 E HN 0.530 nan 8.360 nan 0.000 0.452 272 S N 0.574 116.232 115.700 -0.069 0.000 2.368 272 S HA -0.071 4.399 4.470 0.001 0.000 0.224 272 S C 1.861 176.399 174.600 -0.104 0.000 1.029 272 S CA 0.817 59.002 58.200 -0.024 0.000 0.988 272 S CB -0.135 63.110 63.200 0.074 0.000 0.838 272 S HN 0.284 nan 8.310 nan 0.000 0.462 273 L N 1.268 122.350 121.223 -0.234 0.000 2.465 273 L HA -0.001 4.339 4.340 0.001 0.000 0.224 273 L C 0.601 177.358 176.870 -0.188 0.000 1.145 273 L CA 0.352 55.019 54.840 -0.288 0.000 0.834 273 L CB -0.581 41.165 42.059 -0.522 0.000 0.944 273 L HN 0.238 nan 8.230 nan 0.000 0.451 274 D N 0.091 120.404 120.400 -0.145 0.000 2.689 274 D HA -0.194 4.447 4.640 0.001 0.000 0.237 274 D C 0.325 176.590 176.300 -0.059 0.000 1.148 274 D CA 0.611 54.581 54.000 -0.051 0.000 0.656 274 D CB -0.961 39.834 40.800 -0.008 0.000 1.050 274 D HN 0.499 nan 8.370 nan 0.000 0.426 275 C N -1.660 117.550 119.300 -0.149 0.000 2.470 275 C HA 0.530 4.990 4.460 0.001 0.000 0.350 275 C C 1.841 176.827 174.990 -0.008 0.000 1.341 275 C CA -0.455 58.482 59.018 -0.135 0.000 2.440 275 C CB 1.258 28.837 27.740 -0.268 0.000 2.295 275 C HN 0.453 nan 8.230 nan 0.000 0.645 276 Q N -0.235 119.558 119.800 -0.012 0.000 2.349 276 Q HA 0.255 4.596 4.340 0.001 0.000 0.209 276 Q C -0.230 175.805 176.000 0.058 0.000 0.920 276 Q CA 0.783 56.634 55.803 0.080 0.000 0.901 276 Q CB 0.595 29.410 28.738 0.129 0.000 1.021 276 Q HN 0.667 nan 8.270 nan 0.000 0.519 277 V N 0.962 120.825 119.914 -0.085 0.000 2.686 277 V HA 0.319 4.440 4.120 0.001 0.000 0.306 277 V C -0.968 174.932 176.094 -0.323 0.000 1.065 277 V CA -0.776 61.418 62.300 -0.178 0.000 0.894 277 V CB 2.343 34.037 31.823 -0.215 0.000 1.004 277 V HN -0.086 nan 8.190 nan 0.000 0.424 278 V N 6.223 125.915 119.914 -0.371 0.000 2.459 278 V HA 0.693 4.813 4.120 0.001 0.000 0.295 278 V C -0.750 175.017 176.094 -0.545 0.000 1.029 278 V CA -0.171 61.842 62.300 -0.479 0.000 0.874 278 V CB 1.983 33.484 31.823 -0.537 0.000 0.985 278 V HN 0.651 nan 8.190 nan 0.000 0.438 279 V N 9.470 129.044 119.914 -0.567 0.000 2.357 279 V HA 0.424 4.545 4.120 0.001 0.000 0.281 279 V C -2.300 173.460 176.094 -0.557 0.000 1.015 279 V CA -1.542 60.405 62.300 -0.589 0.000 0.827 279 V CB 1.778 33.212 31.823 -0.648 0.000 1.018 279 V HN 0.820 nan 8.190 nan 0.000 0.432 280 P HA 0.285 nan 4.420 nan 0.000 0.271 280 P C -0.993 176.232 177.300 -0.124 0.000 1.216 280 P CA 0.240 63.123 63.100 -0.361 0.000 0.776 280 P CB 0.814 32.171 31.700 -0.572 0.000 0.881 281 F N 0.111 120.056 119.950 -0.008 0.000 2.824 281 F HA 0.501 5.029 4.527 0.001 0.000 0.330 281 F C 1.048 177.171 175.800 0.539 0.000 1.175 281 F CA -1.678 56.383 58.000 0.102 0.000 0.974 281 F CB -0.614 38.150 39.000 -0.393 0.000 1.430 281 F HN 0.540 nan 8.300 nan 0.000 0.507 282 H N 0.203 119.581 119.070 0.514 0.000 4.158 282 H HA -0.200 4.357 4.556 0.001 0.000 0.150 282 H C 1.341 176.862 175.328 0.321 0.000 0.823 282 H CA 1.935 58.127 56.048 0.241 0.000 1.252 282 H CB -1.433 28.410 29.762 0.135 0.000 0.889 282 H HN 0.909 nan 8.280 nan 0.000 0.437 283 H N 0.840 120.222 119.070 0.519 0.000 2.547 283 H HA 0.074 4.630 4.556 0.001 0.000 0.266 283 H C 1.330 176.884 175.328 0.377 0.000 0.988 283 H CA 0.931 57.241 56.048 0.436 0.000 1.147 283 H CB 0.002 30.105 29.762 0.569 0.000 1.365 283 H HN 0.584 nan 8.280 nan 0.000 0.589 284 D N 0.517 120.975 120.400 0.096 0.000 2.327 284 D HA -0.062 4.578 4.640 0.001 0.000 0.205 284 D C 1.800 178.053 176.300 -0.078 0.000 0.989 284 D CA -0.169 53.797 54.000 -0.058 0.000 0.873 284 D CB -0.190 40.434 40.800 -0.293 0.000 0.955 284 D HN 0.339 nan 8.370 nan 0.000 0.515 285 I N -0.639 119.863 120.570 -0.113 0.000 2.585 285 I HA 0.130 4.300 4.170 0.001 0.000 0.254 285 I C -0.034 175.912 176.117 -0.285 0.000 1.129 285 I CA 0.304 61.384 61.300 -0.366 0.000 1.455 285 I CB 0.262 37.846 38.000 -0.694 0.000 1.111 285 I HN -0.068 nan 8.210 nan 0.000 0.433 286 W N -0.658 120.743 121.300 0.169 0.000 2.529 286 W HA 0.532 5.193 4.660 0.001 0.000 0.321 286 W C 1.201 177.854 176.519 0.222 0.000 1.047 286 W CA -0.627 56.839 57.345 0.201 0.000 1.216 286 W CB 1.346 30.955 29.460 0.249 0.000 1.357 286 W HN -0.097 nan 8.180 nan 0.000 0.489 287 A N 2.489 125.590 122.820 0.469 0.000 1.908 287 A HA -0.284 4.037 4.320 0.001 0.000 0.218 287 A C 1.893 179.626 177.584 0.248 0.000 1.181 287 A CA 2.156 54.366 52.037 0.289 0.000 0.627 287 A CB -0.557 18.573 19.000 0.217 0.000 0.818 287 A HN 0.749 nan 8.150 nan 0.000 0.445 288 N N -1.371 117.489 118.700 0.266 0.000 2.521 288 N HA -0.004 4.737 4.740 0.001 0.000 0.188 288 N C 0.377 175.853 175.510 -0.056 0.000 1.146 288 N CA 0.576 53.675 53.050 0.082 0.000 0.893 288 N CB -0.446 38.036 38.487 -0.008 0.000 0.975 288 N HN 0.463 nan 8.380 nan 0.000 0.451 289 F N 0.597 120.639 119.950 0.154 0.000 2.668 289 F HA 0.273 4.801 4.527 0.000 0.000 0.301 289 F C 0.980 176.849 175.800 0.114 0.000 1.106 289 F CA -0.807 57.267 58.000 0.124 0.000 1.289 289 F CB 0.166 39.277 39.000 0.184 0.000 1.006 289 F HN -0.035 nan 8.300 nan 0.000 0.535 290 Q N 2.606 122.544 119.800 0.229 0.000 2.304 290 Q HA -0.025 4.315 4.340 0.001 0.000 0.315 290 Q C -0.547 175.542 176.000 0.149 0.000 1.075 290 Q CA 0.689 56.605 55.803 0.188 0.000 0.988 290 Q CB 0.415 29.238 28.738 0.142 0.000 1.146 290 Q HN 0.652 nan 8.270 nan 0.000 0.383 291 N N 1.383 120.194 118.700 0.185 0.000 3.157 291 N HA 0.404 5.144 4.740 0.001 0.000 0.291 291 N C -1.954 173.699 175.510 0.239 0.000 1.515 291 N CA -0.900 52.250 53.050 0.168 0.000 0.807 291 N CB 1.143 39.691 38.487 0.101 0.000 1.672 291 N HN 0.343 nan 8.380 nan 0.000 0.592 292 D N -1.132 119.438 120.400 0.283 0.000 2.389 292 D HA 0.416 5.056 4.640 0.001 0.000 0.256 292 D C -2.161 174.338 176.300 0.333 0.000 1.239 292 D CA -2.144 52.012 54.000 0.260 0.000 0.925 292 D CB 1.457 42.357 40.800 0.167 0.000 1.145 292 D HN 0.274 nan 8.370 nan 0.000 0.542 293 P HA -0.028 nan 4.420 nan 0.000 0.225 293 P C 1.327 178.578 177.300 -0.082 0.000 1.148 293 P CA 0.475 63.654 63.100 0.132 0.000 0.779 293 P CB 0.299 32.109 31.700 0.184 0.000 0.780 294 R N 0.220 120.661 120.500 -0.099 0.000 2.159 294 R HA -0.161 4.179 4.340 0.001 0.000 0.237 294 R C 2.010 178.302 176.300 -0.012 0.000 1.131 294 R CA 1.192 57.206 56.100 -0.145 0.000 0.982 294 R CB -0.460 29.798 30.300 -0.069 0.000 0.868 294 R HN 0.399 nan 8.270 nan 0.000 0.453 295 E N 0.474 120.716 120.200 0.071 0.000 2.097 295 E HA -0.222 4.129 4.350 0.001 0.000 0.196 295 E C 1.974 178.649 176.600 0.126 0.000 1.000 295 E CA 1.332 57.804 56.400 0.120 0.000 0.804 295 E CB -0.188 29.626 29.700 0.190 0.000 0.740 295 E HN 0.363 nan 8.360 nan 0.000 0.454 296 I N 0.999 121.626 120.570 0.094 0.000 2.179 296 I HA -0.282 3.888 4.170 0.001 0.000 0.242 296 I C 2.674 178.961 176.117 0.283 0.000 1.088 296 I CA 1.266 62.653 61.300 0.145 0.000 1.357 296 I CB -0.239 37.807 38.000 0.077 0.000 1.051 296 I HN 0.139 nan 8.210 nan 0.000 0.409 297 E N 0.817 121.177 120.200 0.267 0.000 2.077 297 E HA -0.183 4.168 4.350 0.001 0.000 0.193 297 E C 2.320 179.116 176.600 0.326 0.000 0.989 297 E CA 1.401 57.994 56.400 0.321 0.000 0.800 297 E CB 0.164 29.907 29.700 0.072 0.000 0.746 297 E HN 0.255 nan 8.360 nan 0.000 0.452 298 V N 1.356 121.388 119.914 0.196 0.000 2.295 298 V HA -0.272 3.848 4.120 0.001 0.000 0.246 298 V C 2.490 178.690 176.094 0.176 0.000 1.049 298 V CA 1.565 63.962 62.300 0.161 0.000 1.024 298 V CB -0.474 31.410 31.823 0.102 0.000 0.648 298 V HN 0.344 nan 8.190 nan 0.000 0.447 299 L N -1.469 119.872 121.223 0.195 0.000 2.012 299 L HA -0.246 4.094 4.340 0.001 0.000 0.210 299 L C 2.341 179.366 176.870 0.259 0.000 1.073 299 L CA 2.385 57.343 54.840 0.196 0.000 0.748 299 L CB -0.629 41.554 42.059 0.206 0.000 0.891 299 L HN 0.557 nan 8.230 nan 0.000 0.431 300 W N 1.638 123.039 121.300 0.169 0.000 2.317 300 W HA -0.262 4.398 4.660 0.001 0.000 0.318 300 W C 2.262 178.852 176.519 0.118 0.000 1.227 300 W CA 2.226 59.694 57.345 0.205 0.000 1.269 300 W CB -0.452 29.118 29.460 0.182 0.000 1.155 300 W HN 0.123 nan 8.180 nan 0.000 0.484 301 N N -0.479 118.276 118.700 0.093 0.000 2.223 301 N HA -0.211 4.529 4.740 0.001 0.000 0.185 301 N C 1.866 177.267 175.510 -0.182 0.000 1.016 301 N CA 2.133 55.083 53.050 -0.166 0.000 0.863 301 N CB -0.416 38.101 38.487 0.050 0.000 0.983 301 N HN 0.193 nan 8.380 nan 0.000 0.429 302 M N -0.064 119.491 119.600 -0.075 0.000 2.319 302 M HA -0.046 4.435 4.480 0.001 0.000 0.265 302 M C 1.258 177.468 176.300 -0.149 0.000 1.068 302 M CA 1.279 56.529 55.300 -0.083 0.000 1.118 302 M CB 0.192 32.781 32.600 -0.019 0.000 1.395 302 M HN 0.051 nan 8.290 nan 0.000 0.435 303 K N -0.159 120.119 120.400 -0.203 0.000 2.391 303 K HA 0.054 4.375 4.320 0.001 0.000 0.197 303 K C 1.768 178.021 176.600 -0.578 0.000 1.087 303 K CA 0.066 56.161 56.287 -0.320 0.000 1.012 303 K CB 0.363 32.714 32.500 -0.249 0.000 0.925 303 K HN 0.278 nan 8.250 nan 0.000 0.547 304 K N 1.428 121.466 120.400 -0.604 0.000 2.097 304 K HA -0.175 4.145 4.320 0.001 0.000 0.206 304 K C 1.592 177.904 176.600 -0.480 0.000 1.049 304 K CA 1.755 57.633 56.287 -0.681 0.000 0.933 304 K CB -0.112 31.813 32.500 -0.959 0.000 0.717 304 K HN -0.009 nan 8.250 nan 0.000 0.442 305 D N 1.519 121.693 120.400 -0.377 0.000 2.084 305 D HA -0.191 4.450 4.640 0.001 0.000 0.196 305 D C 2.190 178.351 176.300 -0.231 0.000 0.985 305 D CA 1.000 54.847 54.000 -0.255 0.000 0.826 305 D CB 0.013 40.695 40.800 -0.197 0.000 0.978 305 D HN 0.271 nan 8.370 nan 0.000 0.456 306 R N 0.048 120.400 120.500 -0.247 0.000 2.081 306 R HA -0.053 4.287 4.340 0.001 0.000 0.235 306 R C 2.303 178.472 176.300 -0.217 0.000 1.131 306 R CA 0.919 56.900 56.100 -0.200 0.000 0.960 306 R CB -0.081 30.110 30.300 -0.181 0.000 0.856 306 R HN 0.248 nan 8.270 nan 0.000 0.436 307 L N 0.622 121.637 121.223 -0.347 0.000 2.607 307 L HA 0.144 4.485 4.340 0.001 0.000 0.228 307 L C 0.121 176.854 176.870 -0.228 0.000 1.123 307 L CA 0.096 54.735 54.840 -0.334 0.000 0.890 307 L CB 0.086 41.803 42.059 -0.571 0.000 1.103 307 L HN 0.291 nan 8.230 nan 0.000 0.468 308 Q N -0.966 118.701 119.800 -0.221 0.000 2.453 308 Q HA -0.237 4.104 4.340 0.001 0.000 0.294 308 Q C -0.774 175.231 176.000 0.008 0.000 1.295 308 Q CA 0.379 56.121 55.803 -0.101 0.000 0.853 308 Q CB -1.980 26.730 28.738 -0.045 0.000 1.193 308 Q HN 0.293 nan 8.270 nan 0.000 0.461 309 Y N 0.847 121.050 120.300 -0.161 0.000 2.712 309 Y HA -0.079 4.472 4.550 0.001 0.000 0.333 309 Y C 1.641 177.420 175.900 -0.201 0.000 1.225 309 Y CA 0.331 58.288 58.100 -0.238 0.000 1.499 309 Y CB 0.427 38.533 38.460 -0.590 0.000 1.288 309 Y HN 0.214 nan 8.280 nan 0.000 0.575 310 Q N 3.781 123.639 119.800 0.097 0.000 2.198 310 Q HA 0.154 4.494 4.340 0.001 0.000 0.209 310 Q C -0.692 175.404 176.000 0.160 0.000 0.848 310 Q CA -0.017 55.857 55.803 0.118 0.000 0.974 310 Q CB 0.083 28.911 28.738 0.151 0.000 1.115 310 Q HN 0.580 nan 8.270 nan 0.000 0.494 311 F N -1.447 118.597 119.950 0.157 0.000 2.618 311 F HA 0.915 5.443 4.527 0.001 0.000 0.332 311 F C -0.658 175.223 175.800 0.134 0.000 1.061 311 F CA -1.861 56.175 58.000 0.059 0.000 0.974 311 F CB 0.976 39.923 39.000 -0.089 0.000 1.310 311 F HN -0.200 nan 8.300 nan 0.000 0.491 312 A N 1.447 124.304 122.820 0.063 0.000 2.435 312 A HA 0.845 5.165 4.320 0.001 0.000 0.304 312 A C -3.056 174.234 177.584 -0.490 0.000 1.064 312 A CA -1.998 49.789 52.037 -0.417 0.000 0.727 312 A CB 1.591 20.413 19.000 -0.297 0.000 1.284 312 A HN 0.598 nan 8.150 nan 0.000 0.415 313 P HA 0.466 nan 4.420 nan 0.000 0.277 313 P C -1.183 175.652 177.300 -0.775 0.000 1.240 313 P CA -0.076 62.555 63.100 -0.782 0.000 0.798 313 P CB 0.888 32.098 31.700 -0.817 0.000 0.979 314 F N 2.332 121.636 119.950 -1.077 0.000 2.539 314 F HA 0.532 5.059 4.527 0.001 0.000 0.318 314 F C -1.654 173.536 175.800 -1.017 0.000 1.135 314 F CA -1.182 56.283 58.000 -0.893 0.000 0.915 314 F CB 1.142 39.702 39.000 -0.733 0.000 1.176 314 F HN 0.059 nan 8.300 nan 0.000 0.440 315 F N 6.480 125.846 119.950 -0.973 0.000 2.332 315 F HA 0.295 4.822 4.527 0.001 0.000 0.368 315 F C -0.330 175.128 175.800 -0.570 0.000 1.110 315 F CA -0.645 57.025 58.000 -0.550 0.000 1.087 315 F CB 0.541 39.381 39.000 -0.266 0.000 1.235 315 F HN 0.476 nan 8.300 nan 0.000 0.470 316 W N 3.251 124.334 121.300 -0.361 0.000 2.181 316 W HA 0.521 5.181 4.660 0.001 0.000 0.415 316 W C -0.663 176.041 176.519 0.307 0.000 1.689 316 W CA -0.758 56.501 57.345 -0.142 0.000 1.859 316 W CB 1.038 30.474 29.460 -0.040 0.000 1.425 316 W HN 0.260 nan 8.180 nan 0.000 0.713 317 Q N 0.645 120.752 119.800 0.513 0.000 2.379 317 Q HA 0.285 4.625 4.340 0.001 0.000 0.278 317 Q C -1.031 174.972 176.000 0.005 0.000 1.068 317 Q CA -1.013 54.988 55.803 0.330 0.000 0.816 317 Q CB 2.060 30.931 28.738 0.221 0.000 1.387 317 Q HN 0.142 nan 8.270 nan 0.000 0.413 318 V N 1.244 120.920 119.914 -0.398 0.000 2.599 318 V HA 0.237 4.358 4.120 0.001 0.000 0.300 318 V C 1.406 177.293 176.094 -0.346 0.000 1.034 318 V CA 2.022 63.816 62.300 -0.843 0.000 1.115 318 V CB 0.352 31.576 31.823 -0.998 0.000 0.934 318 V HN 1.098 nan 8.190 nan 0.000 0.485 319 G N 3.656 112.215 108.800 -0.401 0.000 2.217 319 G HA2 -0.158 3.803 3.960 0.001 0.000 0.246 319 G HA3 -0.158 3.803 3.960 0.001 0.000 0.246 319 G C 0.573 175.694 174.900 0.369 0.000 0.990 319 G CA -0.050 44.972 45.100 -0.130 0.000 0.627 319 G HN 1.359 nan 8.290 nan 0.000 0.522 320 G N -0.132 108.727 108.800 0.098 0.000 2.539 320 G HA2 0.508 4.468 3.960 0.001 0.000 0.258 320 G HA3 0.508 4.468 3.960 0.001 0.000 0.258 320 G C -0.085 174.899 174.900 0.140 0.000 1.202 320 G CA 0.381 45.484 45.100 0.005 0.000 0.851 320 G HN 0.525 nan 8.290 nan 0.000 0.556 321 K N -0.554 120.023 120.400 0.295 0.000 2.156 321 K HA 0.549 4.869 4.320 0.001 0.000 0.250 321 K C -1.828 174.958 176.600 0.311 0.000 0.955 321 K CA -0.854 55.453 56.287 0.032 0.000 0.855 321 K CB 1.446 33.883 32.500 -0.106 0.000 1.101 321 K HN 0.470 nan 8.250 nan 0.000 0.434 322 Y N 0.810 121.012 120.300 -0.164 0.000 2.396 322 Y HA 0.303 4.853 4.550 0.001 0.000 0.332 322 Y C -1.539 174.063 175.900 -0.497 0.000 1.034 322 Y CA -0.422 57.408 58.100 -0.451 0.000 1.057 322 Y CB 2.184 40.066 38.460 -0.964 0.000 1.220 322 Y HN 0.539 nan 8.280 nan 0.000 0.440 323 T N 6.524 120.486 114.554 -0.987 0.000 2.809 323 T HA 0.301 4.651 4.350 0.001 0.000 0.284 323 T C -1.797 172.322 174.700 -0.969 0.000 0.992 323 T CA -0.414 61.209 62.100 -0.796 0.000 0.957 323 T CB 0.495 69.082 68.868 -0.469 0.000 0.942 323 T HN 0.509 nan 8.240 nan 0.000 0.439 324 Y N 5.736 125.433 120.300 -1.005 0.000 2.377 324 Y HA 0.452 5.003 4.550 0.001 0.000 0.339 324 Y C -1.999 173.672 175.900 -0.381 0.000 1.011 324 Y CA -2.545 55.113 58.100 -0.736 0.000 1.093 324 Y CB 2.293 40.343 38.460 -0.683 0.000 1.201 324 Y HN 0.367 nan 8.280 nan 0.000 0.455 325 P HA 0.032 nan 4.420 nan 0.000 0.257 325 P C 0.716 177.583 177.300 -0.722 0.000 1.281 325 P CA 0.651 62.941 63.100 -1.350 0.000 0.826 325 P CB 0.214 31.305 31.700 -1.014 0.000 1.237 326 T N 0.112 114.351 114.554 -0.525 0.000 2.720 326 T HA -0.125 4.226 4.350 0.001 0.000 0.268 326 T C 0.990 175.472 174.700 -0.363 0.000 1.037 326 T CA 1.670 63.548 62.100 -0.369 0.000 1.144 326 T CB -0.567 68.121 68.868 -0.299 0.000 0.864 326 T HN 0.186 nan 8.240 nan 0.000 0.444 327 D N 0.579 120.662 120.400 -0.527 0.000 2.328 327 D HA 0.138 4.778 4.640 0.001 0.000 0.221 327 D C 0.607 176.733 176.300 -0.291 0.000 1.072 327 D CA 0.086 53.815 54.000 -0.453 0.000 0.850 327 D CB -0.033 40.325 40.800 -0.736 0.000 0.922 327 D HN 0.380 nan 8.370 nan 0.000 0.516 328 K N -0.023 120.213 120.400 -0.273 0.000 2.436 328 K HA 0.211 4.531 4.320 0.001 0.000 0.275 328 K C 1.226 177.794 176.600 -0.054 0.000 0.999 328 K CA 0.954 57.176 56.287 -0.107 0.000 0.980 328 K CB 0.463 32.861 32.500 -0.170 0.000 0.919 328 K HN 0.161 nan 8.250 nan 0.000 0.484 329 G N 3.208 112.011 108.800 0.005 0.000 2.284 329 G HA2 -0.254 3.707 3.960 0.001 0.000 0.230 329 G HA3 -0.254 3.707 3.960 0.001 0.000 0.230 329 G C -0.087 174.853 174.900 0.067 0.000 1.021 329 G CA -0.241 44.877 45.100 0.029 0.000 0.619 329 G HN 0.606 nan 8.290 nan 0.000 0.510 330 R N 0.041 120.596 120.500 0.092 0.000 2.357 330 R HA 0.660 5.001 4.340 0.001 0.000 0.296 330 R C 1.129 177.593 176.300 0.273 0.000 1.052 330 R CA 0.168 56.384 56.100 0.193 0.000 0.988 330 R CB 1.144 31.600 30.300 0.259 0.000 1.025 330 R HN 0.376 nan 8.270 nan 0.000 0.469 331 M N 1.477 121.194 119.600 0.196 0.000 2.730 331 M HA 0.098 4.578 4.480 0.001 0.000 0.258 331 M C -0.192 175.974 176.300 -0.223 0.000 1.279 331 M CA 0.803 56.104 55.300 0.002 0.000 1.183 331 M CB 0.787 33.350 32.600 -0.060 0.000 1.291 331 M HN 0.487 nan 8.290 nan 0.000 0.518 332 H N 0.155 119.324 119.070 0.165 0.000 2.708 332 H HA 0.174 4.730 4.556 0.001 0.000 0.320 332 H C -1.733 173.673 175.328 0.132 0.000 0.991 332 H CA -0.709 55.402 56.048 0.105 0.000 1.243 332 H CB 0.586 30.412 29.762 0.107 0.000 1.446 332 H HN 0.202 nan 8.280 nan 0.000 0.502 333 Y N 2.846 123.152 120.300 0.011 0.000 2.497 333 Y HA 0.108 4.659 4.550 0.001 0.000 0.334 333 Y C 0.058 176.059 175.900 0.169 0.000 1.199 333 Y CA 0.094 58.302 58.100 0.180 0.000 1.425 333 Y CB 0.741 39.359 38.460 0.264 0.000 1.291 333 Y HN 0.547 nan 8.280 nan 0.000 0.562 334 Q N 4.459 123.949 119.800 -0.517 0.000 2.323 334 Q HA 0.293 4.634 4.340 0.001 0.000 0.271 334 Q C -1.422 174.230 176.000 -0.580 0.000 1.048 334 Q CA -0.665 54.933 55.803 -0.342 0.000 0.792 334 Q CB 0.693 29.370 28.738 -0.102 0.000 1.280 334 Q HN 0.725 nan 8.270 nan 0.000 0.441 335 H N 2.494 121.496 119.070 -0.112 0.000 2.852 335 H HA 0.005 4.562 4.556 0.001 0.000 0.362 335 H C -0.219 175.174 175.328 0.109 0.000 1.122 335 H CA 0.293 56.398 56.048 0.095 0.000 1.419 335 H CB 0.294 30.175 29.762 0.198 0.000 1.401 335 H HN 0.644 nan 8.280 nan 0.000 0.609 336 F N 2.131 122.188 119.950 0.177 0.000 2.623 336 F HA -0.092 4.436 4.527 0.001 0.000 0.383 336 F C 1.264 177.120 175.800 0.092 0.000 1.077 336 F CA 0.177 58.248 58.000 0.117 0.000 1.268 336 F CB 0.322 39.411 39.000 0.149 0.000 1.053 336 F HN 0.452 nan 8.300 nan 0.000 0.571 337 R N 3.758 124.036 120.500 -0.371 0.000 2.246 337 R HA 0.260 4.601 4.340 0.001 0.000 0.199 337 R C 1.201 177.209 176.300 -0.486 0.000 0.984 337 R CA 0.392 56.307 56.100 -0.308 0.000 1.015 337 R CB -0.487 29.742 30.300 -0.119 0.000 0.930 337 R HN 1.022 nan 8.270 nan 0.000 0.475 338 G N 0.763 108.722 108.800 -1.402 0.000 2.693 338 G HA2 -0.309 3.651 3.960 0.001 0.000 0.226 338 G HA3 -0.309 3.651 3.960 0.001 0.000 0.226 338 G C -0.051 174.618 174.900 -0.384 0.000 1.354 338 G CA -0.341 44.087 45.100 -1.120 0.000 0.873 338 G HN 0.300 nan 8.290 nan 0.000 0.562 339 F N -1.367 118.443 119.950 -0.233 0.000 3.093 339 F HA -0.224 4.303 4.527 0.001 0.000 0.287 339 F C 2.051 177.813 175.800 -0.063 0.000 0.882 339 F CA 1.402 59.322 58.000 -0.134 0.000 1.063 339 F CB -1.591 37.309 39.000 -0.168 0.000 1.097 339 F HN 0.522 nan 8.300 nan 0.000 0.604 340 Q N 0.722 120.594 119.800 0.121 0.000 2.364 340 Q HA -0.136 4.205 4.340 0.001 0.000 0.207 340 Q C 1.559 177.631 176.000 0.120 0.000 0.970 340 Q CA 1.704 57.608 55.803 0.167 0.000 0.888 340 Q CB -0.265 28.639 28.738 0.275 0.000 0.951 340 Q HN 0.746 nan 8.270 nan 0.000 0.469 341 D N -0.537 119.918 120.400 0.091 0.000 2.427 341 D HA 0.040 4.680 4.640 0.001 0.000 0.224 341 D C 0.396 176.727 176.300 0.050 0.000 1.157 341 D CA -0.614 53.427 54.000 0.068 0.000 0.828 341 D CB -0.492 40.337 40.800 0.048 0.000 0.974 341 D HN -0.000 nan 8.370 nan 0.000 0.498 342 I N 0.565 121.162 120.570 0.044 0.000 2.906 342 I HA -0.054 4.117 4.170 0.001 0.000 0.302 342 I C 0.294 176.401 176.117 -0.017 0.000 1.220 342 I CA 0.354 61.602 61.300 -0.086 0.000 1.441 342 I CB -0.565 37.377 38.000 -0.096 0.000 1.336 342 I HN 0.174 nan 8.210 nan 0.000 0.565 343 F N 4.324 124.310 119.950 0.060 0.000 3.100 343 F HA -0.366 4.162 4.527 0.001 0.000 0.283 343 F C 1.721 177.545 175.800 0.040 0.000 0.900 343 F CA 1.144 59.169 58.000 0.041 0.000 1.010 343 F CB -1.461 37.556 39.000 0.028 0.000 1.029 343 F HN 0.645 nan 8.300 nan 0.000 0.637 344 K N 0.319 120.797 120.400 0.130 0.000 2.074 344 K HA -0.170 4.151 4.320 0.001 0.000 0.209 344 K C 0.816 177.478 176.600 0.105 0.000 1.048 344 K CA 1.877 58.223 56.287 0.099 0.000 0.926 344 K CB 0.112 32.648 32.500 0.061 0.000 0.713 344 K HN 0.342 nan 8.250 nan 0.000 0.444 345 N N 0.442 119.210 118.700 0.113 0.000 2.457 345 N HA 0.132 4.873 4.740 0.001 0.000 0.290 345 N C -1.033 174.581 175.510 0.173 0.000 1.232 345 N CA -0.554 52.562 53.050 0.109 0.000 0.852 345 N CB 1.297 39.828 38.487 0.073 0.000 1.313 345 N HN 0.016 nan 8.380 nan 0.000 0.522 346 E N 1.449 121.730 120.200 0.136 0.000 2.366 346 E HA 0.263 4.613 4.350 0.001 0.000 0.266 346 E C -1.738 174.969 176.600 0.178 0.000 1.051 346 E CA -1.094 55.401 56.400 0.158 0.000 0.884 346 E CB 0.127 29.876 29.700 0.080 0.000 1.006 346 E HN 0.383 nan 8.360 nan 0.000 0.417 347 P HA 0.088 nan 4.420 nan 0.000 0.272 347 P C -0.578 176.779 177.300 0.095 0.000 1.240 347 P CA -0.091 63.128 63.100 0.198 0.000 0.791 347 P CB 0.744 32.624 31.700 0.300 0.000 0.978 348 E N 1.318 121.552 120.200 0.057 0.000 2.376 348 E HA 0.398 4.749 4.350 0.001 0.000 0.236 348 E C -1.101 175.483 176.600 -0.026 0.000 0.962 348 E CA -0.333 56.076 56.400 0.015 0.000 0.768 348 E CB -0.081 29.623 29.700 0.007 0.000 1.236 348 E HN 0.360 nan 8.360 nan 0.000 0.431 349 L N 3.515 124.713 121.223 -0.041 0.000 2.350 349 L HA 0.450 4.791 4.340 0.001 0.000 0.260 349 L C -1.675 175.121 176.870 -0.123 0.000 1.015 349 L CA -2.068 52.691 54.840 -0.135 0.000 0.821 349 L CB 1.809 43.817 42.059 -0.085 0.000 1.370 349 L HN 0.341 nan 8.230 nan 0.000 0.416 350 P HA -0.059 nan 4.420 nan 0.000 0.222 350 P C -1.248 176.175 177.300 0.205 0.000 1.147 350 P CA 1.173 64.268 63.100 -0.009 0.000 0.790 350 P CB 0.030 31.726 31.700 -0.007 0.000 0.780 351 Y N -5.471 114.835 120.300 0.011 0.000 2.565 351 Y HA 0.428 4.978 4.550 0.001 0.000 0.330 351 Y C 0.989 176.947 175.900 0.096 0.000 1.150 351 Y CA -1.407 56.725 58.100 0.053 0.000 1.055 351 Y CB 0.464 38.961 38.460 0.062 0.000 1.337 351 Y HN -0.440 nan 8.280 nan 0.000 0.457 352 K N 1.674 122.134 120.400 0.101 0.000 2.063 352 K HA -0.057 4.263 4.320 0.001 0.000 0.208 352 K C 1.534 178.115 176.600 -0.032 0.000 1.048 352 K CA 1.899 58.197 56.287 0.018 0.000 0.928 352 K CB -0.395 32.121 32.500 0.026 0.000 0.713 352 K HN 0.871 nan 8.250 nan 0.000 0.442 353 A N 0.201 123.036 122.820 0.026 0.000 2.291 353 A HA 0.035 4.355 4.320 0.001 0.000 0.220 353 A C 1.351 178.821 177.584 -0.190 0.000 1.262 353 A CA -0.204 51.840 52.037 0.011 0.000 0.867 353 A CB -0.758 18.340 19.000 0.163 0.000 0.888 353 A HN 0.511 nan 8.150 nan 0.000 0.487 354 F N 0.165 119.639 119.950 -0.794 0.000 2.126 354 F HA 0.034 4.562 4.527 0.001 0.000 0.299 354 F C 0.571 176.200 175.800 -0.286 0.000 1.096 354 F CA 1.545 59.038 58.000 -0.846 0.000 1.255 354 F CB 0.011 38.528 39.000 -0.805 0.000 0.997 354 F HN 0.169 nan 8.300 nan 0.000 0.479 355 L N 0.000 121.059 121.223 -0.273 0.000 2.949 355 L HA 0.000 4.340 4.340 0.001 0.000 0.249 355 L CA 0.000 54.700 54.840 -0.234 0.000 0.813 355 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 355 L HN 0.000 nan 8.230 nan 0.000 0.502