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_F 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 -0.000 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 1.963 122.363 120.400 -0.000 0.000 2.044 3 K HA -0.101 4.219 4.320 0.000 0.000 0.210 3 K C 2.105 178.706 176.600 0.002 0.000 1.049 3 K CA 2.042 58.330 56.287 0.002 0.000 0.927 3 K CB -1.200 31.301 32.500 0.001 0.000 0.713 3 K HN 0.634 nan 8.250 nan 0.000 0.443 4 V N 0.034 119.946 119.914 -0.004 0.000 2.490 4 V HA -0.189 3.931 4.120 0.000 0.000 0.250 4 V C 1.726 177.818 176.094 -0.004 0.000 1.061 4 V CA 1.787 64.083 62.300 -0.008 0.000 1.064 4 V CB -0.585 31.229 31.823 -0.015 0.000 0.670 4 V HN 0.118 nan 8.190 nan 0.000 0.461 5 N N 1.163 119.862 118.700 -0.002 0.000 2.244 5 N HA -0.101 4.639 4.740 0.000 0.000 0.183 5 N C 1.698 177.211 175.510 0.005 0.000 1.016 5 N CA 1.730 54.780 53.050 0.000 0.000 0.866 5 N CB -0.306 38.181 38.487 -0.000 0.000 0.980 5 N HN 0.726 nan 8.380 nan 0.000 0.430 6 E N -0.103 120.102 120.200 0.008 0.000 2.465 6 E HA 0.170 4.520 4.350 0.000 0.000 0.191 6 E C -0.033 176.580 176.600 0.021 0.000 1.053 6 E CA -0.018 56.389 56.400 0.012 0.000 0.869 6 E CB 0.528 30.235 29.700 0.011 0.000 0.977 6 E HN 0.308 nan 8.360 nan 0.000 0.483 7 I N 1.581 122.165 120.570 0.023 0.000 2.377 7 I HA 0.155 4.325 4.170 0.000 0.000 0.293 7 I C 0.380 176.524 176.117 0.044 0.000 0.987 7 I CA -0.504 60.821 61.300 0.041 0.000 1.185 7 I CB 1.686 39.707 38.000 0.036 0.000 1.341 7 I HN -0.070 nan 8.210 nan 0.000 0.455 8 T N 1.718 116.315 114.554 0.072 0.000 2.907 8 T HA 0.386 4.736 4.350 0.000 0.000 0.290 8 T C 0.834 175.618 174.700 0.140 0.000 1.066 8 T CA -0.833 61.312 62.100 0.075 0.000 1.012 8 T CB 2.045 70.948 68.868 0.057 0.000 1.184 8 T HN 0.616 nan 8.240 nan 0.000 0.522 9 R N 0.344 120.928 120.500 0.140 0.000 2.103 9 R HA -0.175 4.165 4.340 0.000 0.000 0.242 9 R C 2.162 178.620 176.300 0.263 0.000 1.142 9 R CA 2.222 58.472 56.100 0.251 0.000 0.960 9 R CB -0.358 30.049 30.300 0.178 0.000 0.858 9 R HN 0.919 nan 8.270 nan 0.000 0.439 10 E N 0.055 120.334 120.200 0.132 0.000 2.077 10 E HA -0.182 4.168 4.350 0.000 0.000 0.193 10 E C 1.836 178.476 176.600 0.065 0.000 0.989 10 E CA 1.739 58.180 56.400 0.068 0.000 0.800 10 E CB -0.053 29.662 29.700 0.026 0.000 0.746 10 E HN 0.482 nan 8.360 nan 0.000 0.452 11 S N -0.069 115.686 115.700 0.092 0.000 2.382 11 S HA -0.192 4.278 4.470 0.000 0.000 0.228 11 S C 1.825 176.496 174.600 0.118 0.000 1.027 11 S CA 0.910 59.156 58.200 0.077 0.000 0.991 11 S CB -0.915 62.328 63.200 0.071 0.000 0.823 11 S HN 0.634 nan 8.310 nan 0.000 0.469 12 W N 2.531 123.842 121.300 0.018 0.000 2.354 12 W HA 0.004 4.664 4.660 0.000 0.000 0.315 12 W C 1.769 178.333 176.519 0.075 0.000 1.206 12 W CA 1.192 58.554 57.345 0.028 0.000 1.290 12 W CB -0.676 28.807 29.460 0.038 0.000 1.152 12 W HN 0.266 nan 8.180 nan 0.000 0.489 13 I N 0.631 121.055 120.570 -0.242 0.000 2.163 13 I HA -0.356 3.814 4.170 0.000 0.000 0.243 13 I C 2.474 178.492 176.117 -0.166 0.000 1.085 13 I CA 1.649 62.728 61.300 -0.368 0.000 1.347 13 I CB -0.805 37.047 38.000 -0.247 0.000 1.044 13 I HN 0.021 nan 8.210 nan 0.000 0.408 14 L N 0.303 121.458 121.223 -0.113 0.000 2.275 14 L HA -0.143 4.197 4.340 0.000 0.000 0.215 14 L C 2.504 179.315 176.870 -0.099 0.000 1.119 14 L CA 1.321 56.104 54.840 -0.094 0.000 0.790 14 L CB -0.502 41.514 42.059 -0.071 0.000 0.919 14 L HN 0.363 nan 8.230 nan 0.000 0.443 15 S N -3.102 112.531 115.700 -0.111 0.000 2.524 15 S HA 0.004 4.474 4.470 0.000 0.000 0.216 15 S C 1.594 176.087 174.600 -0.178 0.000 0.987 15 S CA 0.560 58.701 58.200 -0.098 0.000 0.909 15 S CB 0.123 63.303 63.200 -0.033 0.000 0.781 15 S HN 0.269 nan 8.310 nan 0.000 0.521 16 T N 0.713 115.063 114.554 -0.341 0.000 3.038 16 T HA 0.421 4.772 4.350 0.000 0.000 0.244 16 T C -0.185 174.100 174.700 -0.691 0.000 1.016 16 T CA 0.149 61.886 62.100 -0.605 0.000 1.098 16 T CB -0.064 68.153 68.868 -1.085 0.000 0.954 16 T HN 0.361 nan 8.240 nan 0.000 0.469 17 F N 2.288 122.066 119.950 -0.287 0.000 2.507 17 F HA 0.533 5.060 4.527 0.000 0.000 0.327 17 F C -2.015 173.663 175.800 -0.203 0.000 1.068 17 F CA -2.602 55.241 58.000 -0.262 0.000 0.965 17 F CB 0.536 39.307 39.000 -0.382 0.000 1.192 17 F HN -0.139 nan 8.300 nan 0.000 0.476 18 P HA 0.175 nan 4.420 nan 0.000 0.274 18 P C -0.131 177.218 177.300 0.081 0.000 1.237 18 P CA -0.222 62.915 63.100 0.060 0.000 0.793 18 P CB 1.081 32.804 31.700 0.037 0.000 0.977 19 E N 0.294 120.571 120.200 0.129 0.000 2.130 19 E HA -0.176 4.174 4.350 0.000 0.000 0.196 19 E C 0.917 177.695 176.600 0.297 0.000 0.998 19 E CA 1.848 58.333 56.400 0.141 0.000 0.806 19 E CB -0.385 29.439 29.700 0.206 0.000 0.738 19 E HN 0.550 nan 8.360 nan 0.000 0.459 20 W N 0.230 121.518 121.300 -0.020 0.000 3.220 20 W HA 0.434 5.094 4.660 0.000 0.000 0.328 20 W C 1.386 177.936 176.519 0.052 0.000 1.205 20 W CA 0.418 57.751 57.345 -0.021 0.000 1.773 20 W CB -0.356 29.098 29.460 -0.011 0.000 1.086 20 W HN 0.212 nan 8.180 nan 0.000 0.622 21 G N 1.353 110.291 108.800 0.229 0.000 2.651 21 G HA2 -0.440 3.521 3.960 0.000 0.000 0.315 21 G HA3 -0.440 3.521 3.960 0.000 0.000 0.315 21 G C 1.009 176.018 174.900 0.181 0.000 1.258 21 G CA 2.150 47.342 45.100 0.153 0.000 1.002 21 G HN 0.373 nan 8.290 nan 0.000 0.551 22 T N -3.294 111.351 114.554 0.151 0.000 3.176 22 T HA 0.242 4.592 4.350 0.000 0.000 0.263 22 T C 1.445 176.216 174.700 0.119 0.000 1.021 22 T CA 0.873 63.034 62.100 0.103 0.000 0.905 22 T CB 0.057 68.945 68.868 0.033 0.000 1.057 22 T HN 0.720 nan 8.240 nan 0.000 0.558 23 W N 1.422 122.737 121.300 0.024 0.000 2.318 23 W HA -0.149 4.511 4.660 0.000 0.000 0.313 23 W C 1.378 177.888 176.519 -0.015 0.000 1.221 23 W CA 0.693 58.032 57.345 -0.010 0.000 1.266 23 W CB -0.598 28.837 29.460 -0.042 0.000 1.150 23 W HN 0.404 nan 8.180 nan 0.000 0.496 24 L N 1.903 123.357 121.223 0.384 0.000 2.179 24 L HA -0.093 4.247 4.340 0.000 0.000 0.208 24 L C 2.228 178.969 176.870 -0.216 0.000 1.096 24 L CA 1.685 56.615 54.840 0.151 0.000 0.779 24 L CB -1.166 41.038 42.059 0.241 0.000 0.922 24 L HN -0.095 nan 8.230 nan 0.000 0.443 25 N N 0.046 118.642 118.700 -0.174 0.000 2.061 25 N HA -0.244 4.496 4.740 0.000 0.000 0.193 25 N C 1.595 176.921 175.510 -0.306 0.000 1.030 25 N CA 2.005 54.881 53.050 -0.290 0.000 0.856 25 N CB -0.119 38.273 38.487 -0.159 0.000 1.023 25 N HN 0.550 nan 8.380 nan 0.000 0.424 26 E N 0.734 120.792 120.200 -0.238 0.000 2.051 26 E HA -0.201 4.149 4.350 0.000 0.000 0.192 26 E C 1.866 178.286 176.600 -0.300 0.000 0.991 26 E CA 0.892 57.136 56.400 -0.259 0.000 0.799 26 E CB -0.054 29.480 29.700 -0.277 0.000 0.748 26 E HN 0.302 nan 8.360 nan 0.000 0.449 27 E N 1.222 121.222 120.200 -0.333 0.000 2.058 27 E HA -0.195 4.155 4.350 0.000 0.000 0.194 27 E C 1.866 178.274 176.600 -0.319 0.000 0.997 27 E CA 1.263 57.501 56.400 -0.270 0.000 0.801 27 E CB -0.204 29.411 29.700 -0.141 0.000 0.746 27 E HN 0.237 nan 8.360 nan 0.000 0.450 28 I N 0.470 120.671 120.570 -0.615 0.000 2.179 28 I HA -0.263 3.907 4.170 0.000 0.000 0.242 28 I C 2.349 178.216 176.117 -0.417 0.000 1.088 28 I CA 1.605 62.378 61.300 -0.878 0.000 1.357 28 I CB -0.360 36.815 38.000 -1.375 0.000 1.051 28 I HN 0.200 nan 8.210 nan 0.000 0.409 29 E N 0.439 120.433 120.200 -0.344 0.000 2.085 29 E HA -0.279 4.071 4.350 0.000 0.000 0.194 29 E C 2.046 178.583 176.600 -0.106 0.000 0.994 29 E CA 1.187 57.478 56.400 -0.181 0.000 0.801 29 E CB -0.103 29.498 29.700 -0.165 0.000 0.743 29 E HN 0.579 nan 8.360 nan 0.000 0.453 30 Q N 0.119 119.846 119.800 -0.122 0.000 2.451 30 Q HA 0.037 4.378 4.340 0.000 0.000 0.206 30 Q C -0.003 175.985 176.000 -0.021 0.000 0.947 30 Q CA 0.303 56.060 55.803 -0.076 0.000 0.937 30 Q CB 0.516 29.189 28.738 -0.109 0.000 1.025 30 Q HN 0.036 nan 8.270 nan 0.000 0.511 31 T N 1.058 115.625 114.554 0.021 0.000 2.814 31 T HA 0.193 4.543 4.350 0.000 0.000 0.297 31 T C -0.230 174.537 174.700 0.111 0.000 0.956 31 T CA -0.174 61.999 62.100 0.121 0.000 1.123 31 T CB 1.223 70.285 68.868 0.324 0.000 0.902 31 T HN -0.139 nan 8.240 nan 0.000 0.528 32 V N 5.221 125.185 119.914 0.084 0.000 2.304 32 V HA 0.191 4.311 4.120 0.000 0.000 0.269 32 V C 0.343 176.483 176.094 0.076 0.000 1.036 32 V CA -0.799 61.541 62.300 0.067 0.000 0.840 32 V CB 0.977 32.821 31.823 0.035 0.000 1.036 32 V HN 0.699 nan 8.190 nan 0.000 0.466 33 V N 5.291 125.264 119.914 0.099 0.000 2.470 33 V HA 0.163 4.283 4.120 0.000 0.000 0.276 33 V C 0.734 176.861 176.094 0.055 0.000 1.040 33 V CA -0.402 61.951 62.300 0.088 0.000 1.008 33 V CB 0.609 32.513 31.823 0.136 0.000 0.990 33 V HN 0.764 nan 8.190 nan 0.000 0.477 34 E N 6.169 126.384 120.200 0.025 0.000 2.390 34 E HA 0.221 4.571 4.350 0.000 0.000 0.261 34 E C -2.295 174.318 176.600 0.021 0.000 1.076 34 E CA -2.010 54.397 56.400 0.012 0.000 0.905 34 E CB 0.316 30.008 29.700 -0.013 0.000 0.984 34 E HN 0.421 nan 8.360 nan 0.000 0.427 35 P HA -0.009 nan 4.420 nan 0.000 0.266 35 P C -0.274 177.038 177.300 0.020 0.000 1.195 35 P CA 0.271 63.385 63.100 0.023 0.000 0.768 35 P CB 0.345 32.053 31.700 0.014 0.000 0.838 36 N N -1.490 117.232 118.700 0.037 0.000 2.818 36 N HA -0.120 4.620 4.740 0.000 0.000 0.250 36 N C -0.153 175.386 175.510 0.048 0.000 1.108 36 N CA 1.665 54.738 53.050 0.040 0.000 0.745 36 N CB -2.021 36.473 38.487 0.012 0.000 1.104 36 N HN 0.682 nan 8.380 nan 0.000 0.557 37 T N -2.681 111.919 114.554 0.077 0.000 2.864 37 T HA 0.809 5.159 4.350 0.000 0.000 0.299 37 T C -0.663 174.164 174.700 0.211 0.000 1.166 37 T CA -0.947 61.197 62.100 0.073 0.000 1.007 37 T CB 2.446 71.283 68.868 -0.052 0.000 1.219 37 T HN 0.285 nan 8.240 nan 0.000 0.506 38 F N -0.994 118.958 119.950 0.004 0.000 2.645 38 F HA 0.875 5.402 4.527 0.000 0.000 0.310 38 F C -1.041 174.747 175.800 -0.021 0.000 1.102 38 F CA -0.938 57.077 58.000 0.025 0.000 0.952 38 F CB 1.630 40.661 39.000 0.052 0.000 1.326 38 F HN 0.667 nan 8.300 nan 0.000 0.456 39 S N 2.599 118.294 115.700 -0.009 0.000 2.566 39 S HA 0.818 5.288 4.470 0.000 0.000 0.298 39 S C -0.869 173.703 174.600 -0.048 0.000 1.083 39 S CA -0.825 57.222 58.200 -0.254 0.000 0.978 39 S CB 1.818 64.820 63.200 -0.330 0.000 1.073 39 S HN 0.687 nan 8.310 nan 0.000 0.491 40 M N 1.744 121.225 119.600 -0.199 0.000 2.531 40 M HA 0.501 4.981 4.480 0.000 0.000 0.286 40 M C -1.733 174.679 176.300 0.187 0.000 1.232 40 M CA -0.405 55.035 55.300 0.233 0.000 0.877 40 M CB 2.190 35.025 32.600 0.392 0.000 1.726 40 M HN 0.542 nan 8.290 nan 0.000 0.463 41 W N 0.853 122.468 121.300 0.525 0.000 2.819 41 W HA 0.318 4.978 4.660 0.000 0.000 0.337 41 W C -1.392 175.225 176.519 0.163 0.000 1.077 41 W CA -0.611 56.946 57.345 0.354 0.000 1.226 41 W CB 1.766 31.352 29.460 0.210 0.000 1.419 41 W HN 0.652 nan 8.180 nan 0.000 0.502 42 W N 4.669 125.702 121.300 -0.444 0.000 2.332 42 W HA 0.373 5.033 4.660 0.000 0.000 0.306 42 W C -0.125 176.217 176.519 -0.295 0.000 1.149 42 W CA -0.857 56.125 57.345 -0.605 0.000 1.271 42 W CB 0.433 29.026 29.460 -1.445 0.000 1.243 42 W HN 0.302 nan 8.180 nan 0.000 0.459 43 L N 6.628 127.862 121.223 0.018 0.000 2.628 43 L HA 0.367 4.707 4.340 0.000 0.000 0.229 43 L C 1.088 177.752 176.870 -0.343 0.000 1.137 43 L CA 0.375 55.108 54.840 -0.179 0.000 0.909 43 L CB -0.946 41.036 42.059 -0.129 0.000 1.137 43 L HN 0.703 nan 8.230 nan 0.000 0.470 44 G N -1.412 106.981 108.800 -0.679 0.000 2.697 44 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 44 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 44 G C -0.069 174.679 174.900 -0.253 0.000 1.179 44 G CA -0.761 43.913 45.100 -0.711 0.000 0.765 44 G HN 0.149 nan 8.290 nan 0.000 0.649 45 C N -0.397 118.761 119.300 -0.236 0.000 0.385 45 C HA -0.280 4.180 4.460 0.000 0.000 0.026 45 C C 2.660 177.513 174.990 -0.228 0.000 0.223 45 C CA 3.628 62.443 59.018 -0.339 0.000 0.515 45 C CB -1.104 26.338 27.740 -0.497 0.000 3.212 45 C HN 2.874 nan 8.230 nan 0.000 1.116 46 T N 0.411 114.684 114.554 -0.469 0.000 3.174 46 T HA 0.491 4.842 4.350 0.000 0.000 0.269 46 T C 0.451 175.234 174.700 0.138 0.000 1.017 46 T CA 1.125 62.874 62.100 -0.585 0.000 0.899 46 T CB -0.203 68.231 68.868 -0.723 0.000 1.077 46 T HN 1.842 nan 8.240 nan 0.000 0.552 47 G N 1.877 110.816 108.800 0.233 0.000 2.378 47 G HA2 0.523 4.483 3.960 0.000 0.000 0.255 47 G HA3 0.523 4.483 3.960 0.000 0.000 0.255 47 G C -0.580 174.589 174.900 0.447 0.000 1.270 47 G CA -0.309 45.004 45.100 0.354 0.000 0.876 47 G HN 0.460 nan 8.290 nan 0.000 0.521 48 I N 2.108 122.923 120.570 0.409 0.000 2.686 48 I HA 0.350 4.520 4.170 0.000 0.000 0.295 48 I C -1.072 175.237 176.117 0.320 0.000 1.114 48 I CA -1.068 60.497 61.300 0.443 0.000 1.038 48 I CB 2.253 40.565 38.000 0.520 0.000 1.238 48 I HN 0.580 nan 8.210 nan 0.000 0.420 49 W N 7.739 129.189 121.300 0.250 0.000 2.417 49 W HA 0.556 5.216 4.660 0.000 0.000 0.315 49 W C -1.807 174.941 176.519 0.382 0.000 1.045 49 W CA -0.717 56.755 57.345 0.212 0.000 1.221 49 W CB 1.730 31.268 29.460 0.130 0.000 1.309 49 W HN 0.403 nan 8.180 nan 0.000 0.453 50 L N 6.862 128.165 121.223 0.134 0.000 2.329 50 L HA 0.551 4.891 4.340 0.000 0.000 0.279 50 L C -0.886 176.182 176.870 0.330 0.000 1.014 50 L CA -0.510 54.524 54.840 0.323 0.000 0.814 50 L CB 1.654 43.815 42.059 0.169 0.000 1.257 50 L HN 0.430 nan 8.230 nan 0.000 0.424 51 K N 3.317 124.017 120.400 0.499 0.000 2.507 51 K HA 0.442 4.762 4.320 0.000 0.000 0.252 51 K C -0.773 176.024 176.600 0.328 0.000 0.943 51 K CA -0.513 56.037 56.287 0.439 0.000 0.808 51 K CB 1.559 34.431 32.500 0.619 0.000 1.142 51 K HN 0.766 nan 8.250 nan 0.000 0.426 52 S N 2.403 118.233 115.700 0.215 0.000 2.669 52 S HA 0.366 4.836 4.470 0.000 0.000 0.270 52 S C 1.249 175.939 174.600 0.150 0.000 1.225 52 S CA -0.191 58.113 58.200 0.173 0.000 0.991 52 S CB 1.556 64.807 63.200 0.085 0.000 0.987 52 S HN 0.665 nan 8.310 nan 0.000 0.552 53 A N 0.683 123.578 122.820 0.125 0.000 2.125 53 A HA 0.192 4.512 4.320 0.000 0.000 0.219 53 A C 1.850 179.476 177.584 0.069 0.000 1.156 53 A CA 1.242 53.335 52.037 0.093 0.000 0.671 53 A CB -1.396 17.649 19.000 0.076 0.000 0.794 53 A HN 1.166 nan 8.150 nan 0.000 0.459 54 G N -1.359 107.479 108.800 0.062 0.000 3.141 54 G HA2 0.145 4.105 3.960 0.000 0.000 0.218 54 G HA3 0.145 4.105 3.960 0.000 0.000 0.218 54 G C 0.450 175.380 174.900 0.050 0.000 1.170 54 G CA 0.410 45.536 45.100 0.044 0.000 0.769 54 G HN 0.701 nan 8.290 nan 0.000 0.546 55 N N -0.554 118.192 118.700 0.077 0.000 2.776 55 N HA -0.169 4.571 4.740 0.000 0.000 0.249 55 N C -0.489 175.073 175.510 0.087 0.000 1.111 55 N CA 0.404 53.508 53.050 0.091 0.000 0.711 55 N CB -1.091 37.438 38.487 0.070 0.000 1.065 55 N HN 0.221 nan 8.380 nan 0.000 0.556 56 T N 1.301 115.900 114.554 0.075 0.000 2.856 56 T HA 0.335 4.685 4.350 0.000 0.000 0.292 56 T C -0.146 174.595 174.700 0.069 0.000 0.980 56 T CA -0.096 62.032 62.100 0.048 0.000 1.091 56 T CB 0.992 69.865 68.868 0.007 0.000 0.936 56 T HN 0.247 nan 8.240 nan 0.000 0.503 57 N N 2.307 121.026 118.700 0.033 0.000 2.354 57 N HA 0.607 5.347 4.740 0.000 0.000 0.287 57 N C -1.256 174.061 175.510 -0.322 0.000 1.016 57 N CA -0.557 52.483 53.050 -0.016 0.000 0.871 57 N CB 1.497 40.125 38.487 0.234 0.000 1.299 57 N HN 0.396 nan 8.380 nan 0.000 0.482 58 L N 0.498 121.383 121.223 -0.563 0.000 2.370 58 L HA 0.660 5.000 4.340 0.000 0.000 0.266 58 L C -0.391 175.922 176.870 -0.929 0.000 1.002 58 L CA -0.889 53.586 54.840 -0.609 0.000 0.818 58 L CB 2.144 43.986 42.059 -0.362 0.000 1.325 58 L HN 0.403 nan 8.230 nan 0.000 0.418 59 S N 2.391 117.651 115.700 -0.732 0.000 2.478 59 S HA 0.760 5.230 4.470 0.000 0.000 0.312 59 S C -0.842 173.630 174.600 -0.214 0.000 1.094 59 S CA -0.430 57.467 58.200 -0.505 0.000 1.081 59 S CB 0.634 63.602 63.200 -0.387 0.000 1.007 59 S HN 0.432 nan 8.310 nan 0.000 0.475 60 I N 3.575 124.107 120.570 -0.063 0.000 2.418 60 I HA 0.371 4.541 4.170 0.000 0.000 0.287 60 I C -0.499 175.694 176.117 0.128 0.000 1.008 60 I CA -0.602 60.671 61.300 -0.045 0.000 1.104 60 I CB 1.742 39.658 38.000 -0.140 0.000 1.264 60 I HN 0.560 nan 8.210 nan 0.000 0.438 61 D N 3.556 124.054 120.400 0.163 0.000 2.811 61 D HA -0.268 4.372 4.640 0.000 0.000 0.231 61 D C -0.274 176.213 176.300 0.312 0.000 1.157 61 D CA 0.937 55.084 54.000 0.244 0.000 0.716 61 D CB -1.009 39.965 40.800 0.290 0.000 1.077 61 D HN 0.287 nan 8.370 nan 0.000 0.428 62 F N 0.891 120.935 119.950 0.156 0.000 2.519 62 F HA 0.340 4.867 4.527 0.000 0.000 0.375 62 F C -0.071 175.846 175.800 0.196 0.000 1.084 62 F CA -1.208 56.883 58.000 0.152 0.000 1.147 62 F CB 0.064 39.149 39.000 0.141 0.000 1.088 62 F HN 0.078 nan 8.300 nan 0.000 0.555 63 W N 7.607 128.906 121.300 -0.002 0.000 2.532 63 W HA 0.443 5.103 4.660 0.000 0.000 0.321 63 W C -1.094 175.246 176.519 -0.299 0.000 1.037 63 W CA -1.395 55.831 57.345 -0.198 0.000 1.220 63 W CB 1.426 30.763 29.460 -0.205 0.000 1.361 63 W HN 0.489 nan 8.180 nan 0.000 0.468 64 C N 5.616 124.462 119.300 -0.757 0.000 2.742 64 C HA 0.522 4.982 4.460 0.000 0.000 0.283 64 C C 1.116 175.760 174.990 -0.577 0.000 1.451 64 C CA -0.118 58.571 59.018 -0.550 0.000 1.785 64 C CB -1.207 26.311 27.740 -0.370 0.000 2.664 64 C HN 0.778 nan 8.230 nan 0.000 0.544 65 G N 0.188 108.053 108.800 -1.559 0.000 2.557 65 G HA2 0.590 4.550 3.960 0.000 0.000 0.302 65 G HA3 0.590 4.550 3.960 0.000 0.000 0.302 65 G C -0.423 173.913 174.900 -0.940 0.000 1.311 65 G CA 0.137 44.684 45.100 -0.922 0.000 1.030 65 G HN 0.239 nan 8.290 nan 0.000 0.509 66 T N -2.600 111.853 114.554 -0.169 0.000 2.773 66 T HA 0.671 5.022 4.350 0.000 0.000 0.278 66 T C 0.843 175.839 174.700 0.494 0.000 1.011 66 T CA 0.395 62.558 62.100 0.104 0.000 1.014 66 T CB 1.182 70.115 68.868 0.107 0.000 1.293 66 T HN 0.800 nan 8.240 nan 0.000 0.554 67 G N 0.639 109.764 108.800 0.541 0.000 2.882 67 G HA2 0.445 4.405 3.960 0.000 0.000 0.164 67 G HA3 0.445 4.405 3.960 0.000 0.000 0.164 67 G C -0.568 174.472 174.900 0.234 0.000 1.429 67 G CA -0.436 44.972 45.100 0.513 0.000 1.059 67 G HN 0.659 nan 8.290 nan 0.000 0.581 68 K N 0.623 121.104 120.400 0.135 0.000 2.436 68 K HA 0.140 4.460 4.320 0.000 0.000 0.275 68 K C 0.329 176.976 176.600 0.078 0.000 0.999 68 K CA 0.156 56.486 56.287 0.072 0.000 0.980 68 K CB 1.164 33.682 32.500 0.029 0.000 0.919 68 K HN 0.359 nan 8.250 nan 0.000 0.484 69 K N 0.498 120.928 120.400 0.051 0.000 2.438 69 K HA 0.086 4.406 4.320 0.000 0.000 0.206 69 K C 0.297 176.914 176.600 0.029 0.000 1.081 69 K CA 0.022 56.332 56.287 0.038 0.000 1.053 69 K CB 1.065 33.578 32.500 0.021 0.000 0.908 69 K HN 0.698 nan 8.250 nan 0.000 0.556 70 T N -0.601 113.969 114.554 0.026 0.000 2.827 70 T HA 0.156 4.506 4.350 0.000 0.000 0.328 70 T C -0.693 174.015 174.700 0.013 0.000 1.598 70 T CA -0.379 61.733 62.100 0.019 0.000 1.043 70 T CB 1.515 70.392 68.868 0.014 0.000 1.447 70 T HN 0.011 nan 8.240 nan 0.000 0.491 71 Q N 0.750 120.556 119.800 0.011 0.000 2.319 71 Q HA 0.209 4.549 4.340 0.000 0.000 0.202 71 Q C 1.649 177.650 176.000 0.001 0.000 0.896 71 Q CA -0.038 55.768 55.803 0.005 0.000 0.942 71 Q CB 0.411 29.153 28.738 0.007 0.000 1.083 71 Q HN 0.559 nan 8.270 nan 0.000 0.510 72 K N 1.187 121.589 120.400 0.004 0.000 2.063 72 K HA -0.103 4.217 4.320 0.000 0.000 0.208 72 K C 0.960 177.560 176.600 -0.000 0.000 1.048 72 K CA 0.688 56.976 56.287 0.002 0.000 0.928 72 K CB -0.063 32.440 32.500 0.004 0.000 0.713 72 K HN 0.028 nan 8.250 nan 0.000 0.442 73 N N 1.499 120.198 118.700 -0.002 0.000 2.399 73 N HA -0.014 4.726 4.740 0.000 0.000 0.259 73 N C 0.387 175.890 175.510 -0.012 0.000 1.160 73 N CA 0.177 53.224 53.050 -0.006 0.000 0.946 73 N CB 0.584 39.067 38.487 -0.006 0.000 1.156 73 N HN 0.000 nan 8.380 nan 0.000 0.489 74 R N 2.489 122.982 120.500 -0.010 0.000 2.148 74 R HA 0.114 4.454 4.340 0.000 0.000 0.223 74 R C 0.170 176.458 176.300 -0.020 0.000 1.088 74 R CA 0.580 56.672 56.100 -0.014 0.000 0.985 74 R CB -0.161 30.134 30.300 -0.009 0.000 0.880 74 R HN 0.510 nan 8.270 nan 0.000 0.451 75 L N 0.753 121.964 121.223 -0.020 0.000 2.322 75 L HA 0.425 4.766 4.340 0.000 0.000 0.279 75 L C 0.412 177.258 176.870 -0.039 0.000 1.036 75 L CA -0.651 54.174 54.840 -0.024 0.000 0.807 75 L CB 1.538 43.589 42.059 -0.012 0.000 1.226 75 L HN -0.066 nan 8.230 nan 0.000 0.433 76 M N 2.280 121.849 119.600 -0.051 0.000 2.233 76 M HA 0.210 4.690 4.480 0.000 0.000 0.350 76 M C -0.249 176.029 176.300 -0.038 0.000 1.176 76 M CA -0.393 54.857 55.300 -0.084 0.000 1.150 76 M CB 0.601 33.138 32.600 -0.105 0.000 1.530 76 M HN 0.509 nan 8.290 nan 0.000 0.459 77 N N 3.004 121.687 118.700 -0.029 0.000 2.412 77 N HA 0.014 4.754 4.740 0.000 0.000 0.258 77 N C -0.694 174.849 175.510 0.056 0.000 1.236 77 N CA 0.385 53.452 53.050 0.030 0.000 0.882 77 N CB 0.215 38.743 38.487 0.068 0.000 1.066 77 N HN 0.623 nan 8.380 nan 0.000 0.465 78 T N 3.259 117.837 114.554 0.040 0.000 2.849 78 T HA -0.082 4.268 4.350 0.000 0.000 0.289 78 T C 0.844 175.571 174.700 0.045 0.000 1.010 78 T CA 0.504 62.626 62.100 0.036 0.000 1.161 78 T CB -0.083 68.800 68.868 0.025 0.000 0.989 78 T HN 0.483 nan 8.240 nan 0.000 0.523 79 Q N -0.120 119.703 119.800 0.038 0.000 2.494 79 Q HA -0.235 4.105 4.340 0.000 0.000 0.266 79 Q C 0.252 176.273 176.000 0.035 0.000 1.053 79 Q CA 0.519 56.334 55.803 0.019 0.000 1.029 79 Q CB -1.220 27.513 28.738 -0.007 0.000 1.423 79 Q HN 0.814 nan 8.270 nan 0.000 0.516 80 H N 1.476 120.536 119.070 -0.017 0.000 2.871 80 H HA -0.028 4.528 4.556 0.000 0.000 0.355 80 H C 1.653 176.970 175.328 -0.019 0.000 1.092 80 H CA 1.259 57.297 56.048 -0.015 0.000 1.420 80 H CB 0.928 30.677 29.762 -0.021 0.000 1.400 80 H HN 0.324 nan 8.280 nan 0.000 0.604 81 Q N 3.950 123.512 119.800 -0.397 0.000 2.173 81 Q HA -0.199 4.141 4.340 0.000 0.000 0.208 81 Q C 1.579 177.589 176.000 0.018 0.000 0.989 81 Q CA 1.333 57.035 55.803 -0.169 0.000 0.872 81 Q CB -0.233 28.392 28.738 -0.188 0.000 0.909 81 Q HN 0.628 nan 8.270 nan 0.000 0.420 82 M N 0.150 119.895 119.600 0.242 0.000 2.229 82 M HA -0.008 4.472 4.480 0.000 0.000 0.264 82 M C 2.156 178.519 176.300 0.106 0.000 1.063 82 M CA 1.214 56.632 55.300 0.197 0.000 1.114 82 M CB -0.739 31.985 32.600 0.206 0.000 1.387 82 M HN 0.378 nan 8.290 nan 0.000 0.420 83 M N -0.481 119.187 119.600 0.113 0.000 2.236 83 M HA -0.151 4.329 4.480 0.000 0.000 0.266 83 M C 2.086 178.394 176.300 0.013 0.000 1.070 83 M CA 1.468 56.798 55.300 0.049 0.000 1.137 83 M CB -0.073 32.557 32.600 0.051 0.000 1.378 83 M HN 0.104 nan 8.290 nan 0.000 0.426 84 R N -0.280 120.217 120.500 -0.004 0.000 2.092 84 R HA -0.031 4.309 4.340 0.000 0.000 0.231 84 R C 2.069 178.345 176.300 -0.040 0.000 1.119 84 R CA 1.608 57.674 56.100 -0.056 0.000 0.970 84 R CB -0.243 30.007 30.300 -0.083 0.000 0.864 84 R HN 0.450 nan 8.270 nan 0.000 0.440 85 M N -1.138 118.459 119.600 -0.004 0.000 2.236 85 M HA 0.034 4.514 4.480 0.000 0.000 0.266 85 M C 1.843 178.154 176.300 0.019 0.000 1.070 85 M CA 1.510 56.818 55.300 0.012 0.000 1.137 85 M CB 0.268 32.891 32.600 0.038 0.000 1.378 85 M HN 0.271 nan 8.290 nan 0.000 0.426 86 G N -1.383 107.430 108.800 0.022 0.000 3.228 86 G HA2 0.351 4.311 3.960 0.000 0.000 0.245 86 G HA3 0.351 4.311 3.960 0.000 0.000 0.245 86 G C 0.900 175.808 174.900 0.014 0.000 1.051 86 G CA 0.263 45.374 45.100 0.020 0.000 0.809 86 G HN 0.562 nan 8.290 nan 0.000 0.531 87 G N 0.119 108.926 108.800 0.012 0.000 2.305 87 G HA2 -0.079 3.881 3.960 0.000 0.000 0.287 87 G HA3 -0.079 3.881 3.960 0.000 0.000 0.287 87 G C 0.439 175.345 174.900 0.010 0.000 1.036 87 G CA 0.583 45.691 45.100 0.013 0.000 0.887 87 G HN 1.466 nan 8.290 nan 0.000 0.505 88 V N -4.286 115.633 119.914 0.008 0.000 2.973 88 V HA 0.843 4.963 4.120 0.000 0.000 0.314 88 V C 0.826 176.919 176.094 -0.002 0.000 1.066 88 V CA 0.137 62.437 62.300 -0.000 0.000 1.021 88 V CB 1.795 33.613 31.823 -0.008 0.000 1.076 88 V HN 0.257 nan 8.190 nan 0.000 0.462 89 E N 1.242 121.437 120.200 -0.008 0.000 2.399 89 E HA 0.406 4.756 4.350 0.000 0.000 0.206 89 E C 0.946 177.533 176.600 -0.021 0.000 0.812 89 E CA 0.337 56.731 56.400 -0.010 0.000 1.138 89 E CB 0.897 30.594 29.700 -0.004 0.000 1.140 89 E HN 0.956 nan 8.360 nan 0.000 0.536 90 A N 1.742 124.547 122.820 -0.025 0.000 2.445 90 A HA 0.221 4.541 4.320 0.000 0.000 0.242 90 A C 0.065 177.618 177.584 -0.051 0.000 1.075 90 A CA -0.300 51.718 52.037 -0.032 0.000 0.777 90 A CB 0.108 19.092 19.000 -0.027 0.000 1.013 90 A HN 0.247 nan 8.150 nan 0.000 0.493 91 L N 1.007 122.198 121.223 -0.054 0.000 2.573 91 L HA 0.009 4.349 4.340 0.000 0.000 0.290 91 L C 0.788 177.606 176.870 -0.087 0.000 1.247 91 L CA 0.792 55.587 54.840 -0.076 0.000 0.876 91 L CB 0.245 42.271 42.059 -0.054 0.000 1.123 91 L HN 0.795 nan 8.230 nan 0.000 0.505 92 Q N 6.922 126.644 119.800 -0.129 0.000 2.286 92 Q HA 0.301 4.641 4.340 0.000 0.000 0.257 92 Q C -2.092 173.842 176.000 -0.109 0.000 0.941 92 Q CA -1.708 54.017 55.803 -0.129 0.000 0.912 92 Q CB 1.231 29.857 28.738 -0.186 0.000 1.192 92 Q HN 0.493 nan 8.270 nan 0.000 0.410 93 P HA 0.046 nan 4.420 nan 0.000 0.214 93 P C -1.260 176.022 177.300 -0.029 0.000 1.807 93 P CA -0.240 62.838 63.100 -0.037 0.000 0.921 93 P CB -0.550 31.142 31.700 -0.013 0.000 1.835 94 N N 1.817 120.443 118.700 -0.123 0.000 2.439 94 N HA 0.116 4.856 4.740 0.000 0.000 0.243 94 N C -0.715 174.820 175.510 0.043 0.000 1.088 94 N CA -0.226 52.700 53.050 -0.207 0.000 0.940 94 N CB 0.702 38.681 38.487 -0.847 0.000 1.180 94 N HN 0.181 nan 8.380 nan 0.000 0.505 95 L N 1.286 122.685 121.223 0.294 0.000 2.322 95 L HA 0.442 4.783 4.340 0.000 0.000 0.281 95 L C 0.859 178.039 176.870 0.517 0.000 1.014 95 L CA -1.001 54.047 54.840 0.347 0.000 0.815 95 L CB 1.857 44.042 42.059 0.211 0.000 1.247 95 L HN 0.408 nan 8.230 nan 0.000 0.421 96 R N 0.842 121.609 120.500 0.446 0.000 2.442 96 R HA 0.153 4.493 4.340 0.000 0.000 0.291 96 R C 0.456 176.830 176.300 0.124 0.000 1.069 96 R CA 0.296 56.533 56.100 0.227 0.000 1.022 96 R CB 0.699 31.059 30.300 0.099 0.000 0.976 96 R HN 0.797 nan 8.270 nan 0.000 0.443 97 T N -0.872 113.707 114.554 0.041 0.000 3.085 97 T HA 0.226 4.576 4.350 0.000 0.000 0.264 97 T C 0.035 174.706 174.700 -0.049 0.000 1.019 97 T CA -0.406 61.716 62.100 0.036 0.000 0.910 97 T CB 0.493 69.413 68.868 0.087 0.000 1.059 97 T HN 0.293 nan 8.240 nan 0.000 0.542 98 S N 1.937 117.540 115.700 -0.161 0.000 2.537 98 S HA 0.718 5.188 4.470 0.000 0.000 0.301 98 S C 0.173 174.621 174.600 -0.253 0.000 1.092 98 S CA -1.003 57.040 58.200 -0.262 0.000 1.048 98 S CB 1.025 63.957 63.200 -0.446 0.000 1.053 98 S HN 0.498 nan 8.310 nan 0.000 0.501 99 I N -0.937 119.500 120.570 -0.222 0.000 3.378 99 I HA 0.490 4.660 4.170 0.000 0.000 0.284 99 I C -0.641 175.297 176.117 -0.298 0.000 1.157 99 I CA -0.240 60.993 61.300 -0.113 0.000 1.193 99 I CB -0.139 37.806 38.000 -0.092 0.000 1.461 99 I HN 0.376 nan 8.210 nan 0.000 0.674 100 F N 2.056 121.813 119.950 -0.321 0.000 2.311 100 F HA 0.457 4.984 4.527 0.000 0.000 0.371 100 F C -1.666 173.892 175.800 -0.404 0.000 1.083 100 F CA -1.840 55.983 58.000 -0.295 0.000 1.113 100 F CB 0.857 39.754 39.000 -0.170 0.000 1.349 100 F HN 0.416 nan 8.300 nan 0.000 0.470 101 P HA 0.007 nan 4.420 nan 0.000 0.236 101 P C -0.106 177.097 177.300 -0.162 0.000 1.177 101 P CA 0.667 63.281 63.100 -0.810 0.000 0.773 101 P CB 1.019 32.010 31.700 -1.181 0.000 0.878 102 L N 0.625 121.835 121.223 -0.022 0.000 2.385 102 L HA 0.519 4.859 4.340 0.000 0.000 0.273 102 L C -1.030 175.985 176.870 0.241 0.000 0.990 102 L CA -0.856 54.024 54.840 0.067 0.000 0.821 102 L CB 1.974 43.964 42.059 -0.115 0.000 1.279 102 L HN -0.353 nan 8.230 nan 0.000 0.412 103 D N 6.440 126.946 120.400 0.177 0.000 2.347 103 D HA 0.302 4.942 4.640 0.000 0.000 0.235 103 D C -1.810 174.618 176.300 0.213 0.000 1.149 103 D CA -2.151 51.969 54.000 0.201 0.000 0.850 103 D CB 1.708 42.601 40.800 0.155 0.000 1.061 103 D HN 0.345 nan 8.370 nan 0.000 0.487 104 P HA -0.119 nan 4.420 nan 0.000 0.220 104 P C 1.257 178.494 177.300 -0.106 0.000 1.148 104 P CA 0.731 63.894 63.100 0.104 0.000 0.803 104 P CB -0.017 31.558 31.700 -0.209 0.000 0.782 105 F N 0.409 120.394 119.950 0.059 0.000 2.604 105 F HA 0.096 4.623 4.527 0.000 0.000 0.298 105 F C 2.308 178.124 175.800 0.027 0.000 1.131 105 F CA 0.789 58.807 58.000 0.030 0.000 1.457 105 F CB -0.703 38.295 39.000 -0.002 0.000 1.095 105 F HN -0.047 nan 8.300 nan 0.000 0.574 106 A N -0.146 122.761 122.820 0.145 0.000 2.423 106 A HA 0.294 4.614 4.320 0.000 0.000 0.246 106 A C 0.728 178.323 177.584 0.018 0.000 1.278 106 A CA -0.304 51.775 52.037 0.070 0.000 0.903 106 A CB -0.743 18.283 19.000 0.044 0.000 0.997 106 A HN 0.196 nan 8.150 nan 0.000 0.510 107 I N 0.469 121.059 120.570 0.033 0.000 2.598 107 I HA 0.027 4.197 4.170 0.000 0.000 0.284 107 I C 1.012 177.155 176.117 0.043 0.000 1.140 107 I CA 0.446 61.768 61.300 0.036 0.000 1.420 107 I CB 1.018 39.099 38.000 0.135 0.000 1.387 107 I HN 0.254 nan 8.210 nan 0.000 0.553 108 K N 4.004 124.424 120.400 0.032 0.000 2.511 108 K HA 0.182 4.502 4.320 0.000 0.000 0.209 108 K C 0.094 176.736 176.600 0.070 0.000 1.301 108 K CA -0.013 56.298 56.287 0.040 0.000 0.967 108 K CB 0.806 33.314 32.500 0.014 0.000 1.109 108 K HN 0.509 nan 8.250 nan 0.000 0.561 109 E N 1.881 122.142 120.200 0.102 0.000 2.255 109 E HA 0.436 4.786 4.350 0.000 0.000 0.256 109 E C -1.719 175.033 176.600 0.254 0.000 0.887 109 E CA -0.402 56.086 56.400 0.146 0.000 0.782 109 E CB 1.127 30.893 29.700 0.110 0.000 1.214 109 E HN 0.075 nan 8.360 nan 0.000 0.417 110 I N 3.360 124.034 120.570 0.173 0.000 2.828 110 I HA 0.204 4.374 4.170 0.000 0.000 0.295 110 I C -0.856 175.252 176.117 -0.015 0.000 1.459 110 I CA -0.411 60.934 61.300 0.075 0.000 1.015 110 I CB 2.097 40.108 38.000 0.018 0.000 1.345 110 I HN 0.553 nan 8.210 nan 0.000 0.449 111 D N 4.614 124.957 120.400 -0.095 0.000 2.431 111 D HA 0.381 5.021 4.640 0.000 0.000 0.227 111 D C -0.007 176.172 176.300 -0.202 0.000 1.030 111 D CA 0.537 54.491 54.000 -0.076 0.000 0.897 111 D CB 1.338 42.114 40.800 -0.039 0.000 1.058 111 D HN 0.517 nan 8.370 nan 0.000 0.500 112 A N 0.219 122.854 122.820 -0.309 0.000 2.605 112 A HA 0.521 4.841 4.320 0.000 0.000 0.294 112 A C -1.540 175.755 177.584 -0.482 0.000 1.062 112 A CA -0.509 51.292 52.037 -0.393 0.000 0.682 112 A CB 1.630 20.450 19.000 -0.301 0.000 1.278 112 A HN -0.120 nan 8.150 nan 0.000 0.410 113 V N 2.222 121.769 119.914 -0.611 0.000 2.357 113 V HA 0.502 4.622 4.120 0.000 0.000 0.284 113 V C -0.869 175.042 176.094 -0.306 0.000 1.018 113 V CA -0.273 61.707 62.300 -0.534 0.000 0.841 113 V CB 0.865 32.163 31.823 -0.875 0.000 0.991 113 V HN 0.694 nan 8.190 nan 0.000 0.437 114 L N 4.208 125.341 121.223 -0.150 0.000 2.331 114 L HA 0.912 5.252 4.340 0.000 0.000 0.275 114 L C 0.256 177.243 176.870 0.196 0.000 1.022 114 L CA -0.190 54.616 54.840 -0.057 0.000 0.812 114 L CB 1.855 43.655 42.059 -0.431 0.000 1.257 114 L HN 0.723 nan 8.230 nan 0.000 0.435 115 A N 0.268 123.303 122.820 0.358 0.000 2.374 115 A HA 0.580 4.900 4.320 0.000 0.000 0.305 115 A C 0.476 178.254 177.584 0.323 0.000 1.053 115 A CA 0.136 52.344 52.037 0.285 0.000 0.726 115 A CB 1.417 20.494 19.000 0.128 0.000 1.229 115 A HN 0.779 nan 8.150 nan 0.000 0.431 116 S N 1.256 117.131 115.700 0.291 0.000 2.395 116 S HA 0.056 4.526 4.470 0.000 0.000 0.225 116 S C 0.775 175.457 174.600 0.136 0.000 1.027 116 S CA 1.332 59.675 58.200 0.240 0.000 0.965 116 S CB -0.423 62.960 63.200 0.306 0.000 0.812 116 S HN 1.209 nan 8.310 nan 0.000 0.482 117 H N -0.237 118.778 119.070 -0.092 0.000 2.948 117 H HA 0.374 4.930 4.556 0.000 0.000 0.315 117 H C -1.200 174.013 175.328 -0.191 0.000 1.360 117 H CA -0.155 55.772 56.048 -0.201 0.000 1.125 117 H CB 0.159 29.741 29.762 -0.299 0.000 1.844 117 H HN 0.188 nan 8.280 nan 0.000 0.529 118 D N -0.517 119.728 120.400 -0.258 0.000 2.328 118 D HA 0.003 4.643 4.640 0.000 0.000 0.226 118 D C -0.223 175.956 176.300 -0.202 0.000 1.066 118 D CA -0.174 53.658 54.000 -0.279 0.000 0.861 118 D CB -0.722 39.921 40.800 -0.261 0.000 0.912 118 D HN 0.517 nan 8.370 nan 0.000 0.521 119 H N -0.194 118.740 119.070 -0.226 0.000 2.871 119 H HA 0.300 4.856 4.556 0.000 0.000 0.355 119 H C 1.511 176.781 175.328 -0.098 0.000 1.092 119 H CA 0.022 56.013 56.048 -0.096 0.000 1.420 119 H CB 1.523 31.314 29.762 0.049 0.000 1.400 119 H HN 0.091 nan 8.280 nan 0.000 0.604 120 A N 2.656 125.539 122.820 0.104 0.000 1.958 120 A HA -0.246 4.074 4.320 0.000 0.000 0.221 120 A C 1.729 179.144 177.584 -0.283 0.000 1.178 120 A CA 1.987 54.045 52.037 0.035 0.000 0.642 120 A CB -0.343 18.720 19.000 0.104 0.000 0.816 120 A HN 0.922 nan 8.150 nan 0.000 0.453 121 D N -2.024 118.038 120.400 -0.563 0.000 2.324 121 D HA -0.062 4.578 4.640 0.000 0.000 0.235 121 D C 0.680 176.343 176.300 -1.063 0.000 1.095 121 D CA 0.495 53.581 54.000 -1.522 0.000 0.871 121 D CB -0.591 39.432 40.800 -1.295 0.000 0.906 121 D HN 0.716 nan 8.370 nan 0.000 0.522 122 H N -0.427 118.414 119.070 -0.382 0.000 3.233 122 H HA 0.411 4.967 4.556 0.000 0.000 0.263 122 H C 0.031 175.349 175.328 -0.018 0.000 1.168 122 H CA -0.240 55.697 56.048 -0.185 0.000 1.159 122 H CB 1.864 31.397 29.762 -0.382 0.000 1.593 122 H HN 0.138 nan 8.280 nan 0.000 0.580 123 I N 0.885 121.544 120.570 0.148 0.000 2.841 123 I HA 0.240 4.410 4.170 0.000 0.000 0.298 123 I C -1.815 174.559 176.117 0.429 0.000 1.304 123 I CA -0.625 60.838 61.300 0.273 0.000 1.019 123 I CB 3.146 41.172 38.000 0.044 0.000 1.282 123 I HN -0.097 nan 8.210 nan 0.000 0.432 124 D N 5.019 125.703 120.400 0.474 0.000 2.970 124 D HA 0.143 4.783 4.640 0.000 0.000 0.230 124 D C -0.089 176.210 176.300 -0.003 0.000 1.276 124 D CA -0.317 53.820 54.000 0.229 0.000 0.910 124 D CB 3.061 43.917 40.800 0.093 0.000 1.590 124 D HN 0.383 nan 8.370 nan 0.000 0.551 125 V N 4.560 124.134 119.914 -0.566 0.000 2.548 125 V HA -0.128 3.993 4.120 0.000 0.000 0.249 125 V C 1.639 177.542 176.094 -0.318 0.000 1.055 125 V CA 1.457 63.243 62.300 -0.858 0.000 1.065 125 V CB -0.274 30.624 31.823 -1.541 0.000 0.681 125 V HN 0.515 nan 8.190 nan 0.000 0.462 126 N N 0.049 118.608 118.700 -0.235 0.000 2.216 126 N HA -0.097 4.644 4.740 0.000 0.000 0.183 126 N C 1.771 177.101 175.510 -0.298 0.000 1.017 126 N CA 1.628 54.587 53.050 -0.152 0.000 0.861 126 N CB -0.213 38.231 38.487 -0.072 0.000 0.986 126 N HN 0.430 nan 8.380 nan 0.000 0.428 127 V N 2.001 121.769 119.914 -0.243 0.000 2.343 127 V HA -0.189 3.931 4.120 0.000 0.000 0.247 127 V C 2.556 178.630 176.094 -0.033 0.000 1.051 127 V CA 1.789 63.966 62.300 -0.204 0.000 1.036 127 V CB -0.878 30.865 31.823 -0.133 0.000 0.654 127 V HN 0.268 nan 8.190 nan 0.000 0.451 128 A N 0.103 122.997 122.820 0.124 0.000 1.858 128 A HA -0.120 4.200 4.320 0.000 0.000 0.216 128 A C 2.466 180.104 177.584 0.091 0.000 1.190 128 A CA 2.141 54.334 52.037 0.260 0.000 0.617 128 A CB -0.944 18.235 19.000 0.299 0.000 0.827 128 A HN 0.562 nan 8.150 nan 0.000 0.443 129 A N -0.073 122.745 122.820 -0.005 0.000 1.892 129 A HA 0.065 4.385 4.320 0.000 0.000 0.218 129 A C 2.537 180.104 177.584 -0.029 0.000 1.188 129 A CA 2.520 54.561 52.037 0.007 0.000 0.631 129 A CB -1.159 17.874 19.000 0.055 0.000 0.822 129 A HN 1.157 nan 8.150 nan 0.000 0.447 130 A N -0.764 121.883 122.820 -0.288 0.000 1.908 130 A HA -0.020 4.300 4.320 0.000 0.000 0.218 130 A C 2.248 179.763 177.584 -0.116 0.000 1.181 130 A CA 1.919 53.709 52.037 -0.412 0.000 0.627 130 A CB -0.931 17.451 19.000 -1.030 0.000 0.818 130 A HN 0.436 nan 8.150 nan 0.000 0.445 131 V N 0.015 119.897 119.914 -0.052 0.000 2.358 131 V HA -0.215 3.905 4.120 0.000 0.000 0.246 131 V C 2.526 178.650 176.094 0.051 0.000 1.047 131 V CA 1.794 64.099 62.300 0.009 0.000 1.035 131 V CB -0.730 31.091 31.823 -0.003 0.000 0.658 131 V HN 0.560 nan 8.190 nan 0.000 0.452 132 L N -0.495 120.786 121.223 0.096 0.000 2.131 132 L HA -0.219 4.121 4.340 0.000 0.000 0.210 132 L C 2.611 179.507 176.870 0.045 0.000 1.092 132 L CA 1.565 56.446 54.840 0.068 0.000 0.759 132 L CB -0.532 41.549 42.059 0.038 0.000 0.903 132 L HN 0.387 nan 8.230 nan 0.000 0.435 133 Q N -0.516 119.315 119.800 0.052 0.000 2.187 133 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 133 Q C 1.468 177.502 176.000 0.056 0.000 0.957 133 Q CA 0.978 56.818 55.803 0.063 0.000 0.857 133 Q CB 0.111 28.912 28.738 0.104 0.000 0.929 133 Q HN 0.488 nan 8.270 nan 0.000 0.453 134 N N -1.151 117.578 118.700 0.048 0.000 2.322 134 N HA 0.086 4.826 4.740 0.000 0.000 0.181 134 N C -0.204 175.326 175.510 0.034 0.000 1.088 134 N CA 0.216 53.293 53.050 0.046 0.000 0.885 134 N CB 0.679 39.196 38.487 0.049 0.000 1.013 134 N HN 0.062 nan 8.380 nan 0.000 0.472 135 C N -0.045 119.264 119.300 0.015 0.000 2.595 135 C HA 0.778 5.238 4.460 0.000 0.000 0.338 135 C C 1.304 176.285 174.990 -0.015 0.000 1.219 135 C CA -1.225 57.790 59.018 -0.005 0.000 1.811 135 C CB 1.119 28.819 27.740 -0.067 0.000 2.313 135 C HN 0.336 nan 8.230 nan 0.000 0.499 136 G N 0.370 109.179 108.800 0.015 0.000 2.699 136 G HA2 0.230 4.191 3.960 0.000 0.000 0.246 136 G HA3 0.230 4.191 3.960 0.000 0.000 0.246 136 G C 0.780 175.663 174.900 -0.028 0.000 1.219 136 G CA 0.023 45.170 45.100 0.078 0.000 0.866 136 G HN 0.947 nan 8.290 nan 0.000 0.572 137 E N -0.612 119.621 120.200 0.055 0.000 2.396 137 E HA -0.250 4.100 4.350 0.000 0.000 0.200 137 E C 1.558 178.170 176.600 0.020 0.000 1.023 137 E CA 1.409 57.828 56.400 0.030 0.000 0.857 137 E CB -0.328 29.404 29.700 0.053 0.000 0.775 137 E HN 0.811 nan 8.360 nan 0.000 0.525 138 H N 0.644 119.713 119.070 -0.002 0.000 2.529 138 H HA 0.105 4.661 4.556 0.000 0.000 0.277 138 H C 0.485 175.791 175.328 -0.037 0.000 0.999 138 H CA 0.220 56.258 56.048 -0.016 0.000 1.256 138 H CB -0.469 29.282 29.762 -0.019 0.000 1.402 138 H HN -0.019 nan 8.280 nan 0.000 0.566 139 V N 3.620 123.230 119.914 -0.506 0.000 2.529 139 V HA 0.035 4.155 4.120 0.000 0.000 0.292 139 V C 0.457 176.411 176.094 -0.234 0.000 1.028 139 V CA 0.009 62.065 62.300 -0.408 0.000 1.074 139 V CB 0.780 32.334 31.823 -0.448 0.000 0.958 139 V HN 0.232 nan 8.190 nan 0.000 0.481 140 K N 4.156 124.400 120.400 -0.260 0.000 2.123 140 K HA 0.531 4.851 4.320 0.000 0.000 0.259 140 K C -0.926 175.423 176.600 -0.417 0.000 0.960 140 K CA -0.438 55.737 56.287 -0.186 0.000 0.872 140 K CB 1.573 33.999 32.500 -0.124 0.000 1.079 140 K HN 0.419 nan 8.250 nan 0.000 0.440 141 F N 2.597 122.322 119.950 -0.375 0.000 2.332 141 F HA 0.413 4.940 4.527 0.000 0.000 0.368 141 F C 0.393 175.993 175.800 -0.333 0.000 1.110 141 F CA -0.568 57.019 58.000 -0.689 0.000 1.087 141 F CB 0.591 38.863 39.000 -1.214 0.000 1.235 141 F HN 0.162 nan 8.300 nan 0.000 0.470 142 I N 3.101 123.647 120.570 -0.040 0.000 2.362 142 I HA 0.768 4.938 4.170 0.000 0.000 0.289 142 I C 0.356 176.728 176.117 0.425 0.000 0.994 142 I CA -0.311 61.084 61.300 0.159 0.000 1.158 142 I CB 1.440 39.433 38.000 -0.012 0.000 1.315 142 I HN 0.689 nan 8.210 nan 0.000 0.451 143 G N 6.594 115.666 108.800 0.453 0.000 2.559 143 G HA2 0.506 4.467 3.960 0.000 0.000 0.291 143 G HA3 0.506 4.467 3.960 0.000 0.000 0.291 143 G C -3.269 171.732 174.900 0.167 0.000 1.424 143 G CA -0.871 44.440 45.100 0.352 0.000 0.786 143 G HN 0.240 nan 8.290 nan 0.000 0.485 144 P HA 0.115 nan 4.420 nan 0.000 0.271 144 P C 0.410 177.683 177.300 -0.045 0.000 1.244 144 P CA -0.089 62.995 63.100 -0.027 0.000 0.793 144 P CB 1.117 32.764 31.700 -0.088 0.000 0.984 145 Q N 1.838 121.607 119.800 -0.053 0.000 2.096 145 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 145 Q C 2.114 178.049 176.000 -0.109 0.000 0.993 145 Q CA 2.963 58.730 55.803 -0.059 0.000 0.862 145 Q CB -1.497 27.206 28.738 -0.058 0.000 0.915 145 Q HN 0.548 nan 8.270 nan 0.000 0.416 146 A N -1.105 121.629 122.820 -0.143 0.000 1.972 146 A HA -0.181 4.139 4.320 0.000 0.000 0.219 146 A C 2.386 179.791 177.584 -0.298 0.000 1.169 146 A CA 1.450 53.370 52.037 -0.195 0.000 0.635 146 A CB -0.920 17.969 19.000 -0.185 0.000 0.810 146 A HN 0.604 nan 8.150 nan 0.000 0.446 147 C N -1.565 117.533 119.300 -0.337 0.000 2.476 147 C HA -0.023 4.437 4.460 0.000 0.000 0.278 147 C C 2.690 177.286 174.990 -0.656 0.000 1.274 147 C CA 0.835 59.470 59.018 -0.637 0.000 1.713 147 C CB -1.191 26.154 27.740 -0.659 0.000 2.039 147 C HN 0.455 nan 8.230 nan 0.000 0.484 148 V N 1.778 121.580 119.914 -0.187 0.000 2.282 148 V HA -0.258 3.862 4.120 0.000 0.000 0.249 148 V C 2.090 178.149 176.094 -0.060 0.000 1.057 148 V CA 2.416 64.782 62.300 0.110 0.000 1.032 148 V CB -0.816 31.091 31.823 0.139 0.000 0.645 148 V HN 0.484 nan 8.190 nan 0.000 0.447 149 D N -0.051 120.253 120.400 -0.160 0.000 2.133 149 D HA -0.167 4.473 4.640 0.000 0.000 0.195 149 D C 2.130 178.237 176.300 -0.321 0.000 0.997 149 D CA 1.270 55.155 54.000 -0.191 0.000 0.840 149 D CB -0.341 40.353 40.800 -0.177 0.000 0.947 149 D HN 0.344 nan 8.370 nan 0.000 0.452 150 L N -0.374 120.531 121.223 -0.530 0.000 2.017 150 L HA -0.163 4.177 4.340 0.000 0.000 0.208 150 L C 2.585 178.830 176.870 -1.042 0.000 1.073 150 L CA 0.919 55.193 54.840 -0.943 0.000 0.745 150 L CB -0.291 41.037 42.059 -1.219 0.000 0.894 150 L HN 0.178 nan 8.230 nan 0.000 0.432 151 W N 0.280 121.209 121.300 -0.618 0.000 2.335 151 W HA -0.198 4.462 4.660 0.000 0.000 0.311 151 W C 2.438 178.824 176.519 -0.221 0.000 1.213 151 W CA 0.935 58.092 57.345 -0.314 0.000 1.274 151 W CB -1.054 28.280 29.460 -0.209 0.000 1.148 151 W HN 0.170 nan 8.180 nan 0.000 0.498 152 L N -0.099 121.130 121.223 0.010 0.000 1.990 152 L HA -0.176 4.164 4.340 0.000 0.000 0.213 152 L C 2.722 179.575 176.870 -0.028 0.000 1.072 152 L CA 1.826 56.655 54.840 -0.018 0.000 0.755 152 L CB -1.624 40.415 42.059 -0.032 0.000 0.889 152 L HN 0.028 nan 8.230 nan 0.000 0.432 153 G N -1.034 107.697 108.800 -0.115 0.000 2.462 153 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 153 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 153 G C 1.097 176.043 174.900 0.077 0.000 1.121 153 G CA 0.279 45.332 45.100 -0.079 0.000 0.758 153 G HN 0.354 nan 8.290 nan 0.000 0.559 154 W N -0.279 121.036 121.300 0.025 0.000 2.905 154 W HA 0.350 5.010 4.660 0.000 0.000 0.251 154 W C 1.758 178.280 176.519 0.005 0.000 1.305 154 W CA 0.424 57.785 57.345 0.028 0.000 1.465 154 W CB -0.378 29.119 29.460 0.061 0.000 1.122 154 W HN 0.408 nan 8.180 nan 0.000 0.659 155 G N -0.645 108.262 108.800 0.178 0.000 2.183 155 G HA2 -0.210 3.750 3.960 0.000 0.000 0.168 155 G HA3 -0.210 3.750 3.960 0.000 0.000 0.168 155 G C -0.187 174.720 174.900 0.013 0.000 1.008 155 G CA -0.308 44.840 45.100 0.080 0.000 0.677 155 G HN -0.063 nan 8.290 nan 0.000 0.498 156 V N 2.455 122.360 119.914 -0.014 0.000 2.529 156 V HA 0.321 4.441 4.120 0.000 0.000 0.292 156 V C -1.405 174.613 176.094 -0.126 0.000 1.028 156 V CA -0.737 61.447 62.300 -0.193 0.000 1.074 156 V CB 0.984 32.542 31.823 -0.442 0.000 0.958 156 V HN 0.169 nan 8.190 nan 0.000 0.481 157 P HA 0.115 nan 4.420 nan 0.000 0.271 157 P C 0.485 177.751 177.300 -0.056 0.000 1.216 157 P CA -0.162 62.901 63.100 -0.062 0.000 0.771 157 P CB 0.673 32.346 31.700 -0.044 0.000 0.864 158 Q N 3.126 122.910 119.800 -0.027 0.000 2.133 158 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 158 Q C 1.326 177.324 176.000 -0.002 0.000 0.991 158 Q CA 2.027 57.825 55.803 -0.010 0.000 0.867 158 Q CB -0.562 28.175 28.738 -0.003 0.000 0.911 158 Q HN 0.496 nan 8.270 nan 0.000 0.417 159 E N -0.857 119.341 120.200 -0.004 0.000 2.333 159 E HA -0.153 4.197 4.350 0.000 0.000 0.198 159 E C 1.445 178.052 176.600 0.011 0.000 1.007 159 E CA 0.648 57.051 56.400 0.005 0.000 0.845 159 E CB 0.099 29.802 29.700 0.005 0.000 0.766 159 E HN 0.195 nan 8.360 nan 0.000 0.507 160 R N -0.610 119.892 120.500 0.003 0.000 2.334 160 R HA 0.131 4.471 4.340 0.000 0.000 0.216 160 R C -0.092 176.251 176.300 0.072 0.000 0.905 160 R CA 0.072 56.195 56.100 0.038 0.000 1.064 160 R CB 0.213 30.540 30.300 0.045 0.000 1.046 160 R HN 0.031 nan 8.270 nan 0.000 0.508 161 C N 0.272 119.596 119.300 0.040 0.000 2.397 161 C HA 0.604 5.064 4.460 0.000 0.000 0.343 161 C C 0.045 175.080 174.990 0.074 0.000 1.188 161 C CA -1.058 58.007 59.018 0.078 0.000 1.992 161 C CB 1.028 28.830 27.740 0.105 0.000 2.358 161 C HN 0.300 nan 8.230 nan 0.000 0.518 162 I N 2.032 122.661 120.570 0.099 0.000 2.468 162 I HA 0.237 4.407 4.170 0.000 0.000 0.285 162 I C -0.586 175.600 176.117 0.115 0.000 1.039 162 I CA -0.382 60.965 61.300 0.078 0.000 1.074 162 I CB 1.471 39.499 38.000 0.047 0.000 1.228 162 I HN 0.311 nan 8.210 nan 0.000 0.436 163 V N 5.635 125.602 119.914 0.088 0.000 2.439 163 V HA 0.296 4.416 4.120 0.000 0.000 0.271 163 V C 0.814 176.948 176.094 0.067 0.000 1.040 163 V CA -0.233 62.115 62.300 0.081 0.000 1.002 163 V CB 1.019 32.867 31.823 0.042 0.000 1.000 163 V HN 0.807 nan 8.190 nan 0.000 0.477 164 A N 6.636 129.507 122.820 0.085 0.000 2.301 164 A HA 0.671 4.992 4.320 0.000 0.000 0.298 164 A C 0.025 177.617 177.584 0.012 0.000 1.185 164 A CA -0.578 51.503 52.037 0.073 0.000 0.830 164 A CB 0.403 19.497 19.000 0.158 0.000 1.112 164 A HN 0.850 nan 8.150 nan 0.000 0.508 165 K N 1.608 122.007 120.400 -0.003 0.000 2.318 165 K HA 0.523 4.843 4.320 0.000 0.000 0.249 165 K C -0.868 175.708 176.600 -0.040 0.000 0.942 165 K CA -0.922 55.347 56.287 -0.030 0.000 0.808 165 K CB 2.279 34.768 32.500 -0.019 0.000 1.189 165 K HN 0.401 nan 8.250 nan 0.000 0.428 166 V N 2.203 122.081 119.914 -0.060 0.000 2.584 166 V HA 0.048 4.169 4.120 0.000 0.000 0.303 166 V C 1.393 177.480 176.094 -0.013 0.000 1.035 166 V CA 1.921 64.189 62.300 -0.054 0.000 1.172 166 V CB 0.085 31.875 31.823 -0.055 0.000 0.896 166 V HN 1.172 nan 8.190 nan 0.000 0.486 167 G N 3.723 112.522 108.800 -0.001 0.000 2.254 167 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 167 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 167 G C -0.041 174.869 174.900 0.017 0.000 1.003 167 G CA -0.020 45.097 45.100 0.029 0.000 0.622 167 G HN 0.671 nan 8.290 nan 0.000 0.507 168 D N 0.421 120.823 120.400 0.003 0.000 2.423 168 D HA 0.457 5.097 4.640 0.000 0.000 0.238 168 D C 0.335 176.635 176.300 -0.001 0.000 1.142 168 D CA 0.408 54.411 54.000 0.006 0.000 0.884 168 D CB 1.763 42.570 40.800 0.011 0.000 1.199 168 D HN 0.288 nan 8.370 nan 0.000 0.438 169 V N 2.832 122.746 119.914 -0.001 0.000 2.443 169 V HA 0.334 4.455 4.120 0.000 0.000 0.293 169 V C -0.051 176.036 176.094 -0.012 0.000 1.021 169 V CA -0.702 61.590 62.300 -0.013 0.000 0.848 169 V CB 1.381 33.198 31.823 -0.009 0.000 0.998 169 V HN 0.300 nan 8.190 nan 0.000 0.424 170 L N 4.257 125.468 121.223 -0.021 0.000 2.329 170 L HA 0.619 4.959 4.340 0.000 0.000 0.279 170 L C -0.011 176.835 176.870 -0.040 0.000 1.014 170 L CA -0.492 54.333 54.840 -0.025 0.000 0.814 170 L CB 2.157 44.201 42.059 -0.024 0.000 1.257 170 L HN 0.584 nan 8.230 nan 0.000 0.424 171 E N 4.309 124.489 120.200 -0.034 0.000 2.156 171 E HA 0.512 4.862 4.350 0.000 0.000 0.279 171 E C -1.028 175.546 176.600 -0.042 0.000 0.965 171 E CA -0.562 55.816 56.400 -0.038 0.000 0.789 171 E CB 2.201 31.886 29.700 -0.026 0.000 1.098 171 E HN 0.265 nan 8.360 nan 0.000 0.397 172 I N 2.920 123.458 120.570 -0.054 0.000 2.468 172 I HA 0.252 4.422 4.170 0.000 0.000 0.284 172 I C 0.938 177.027 176.117 -0.045 0.000 1.038 172 I CA -0.014 61.253 61.300 -0.055 0.000 1.083 172 I CB 0.642 38.590 38.000 -0.087 0.000 1.223 172 I HN 0.832 nan 8.210 nan 0.000 0.443 173 G N 7.004 115.787 108.800 -0.029 0.000 2.634 173 G HA2 -0.313 3.647 3.960 0.000 0.000 0.309 173 G HA3 -0.313 3.647 3.960 0.000 0.000 0.309 173 G C 0.430 175.317 174.900 -0.023 0.000 1.265 173 G CA 0.743 45.830 45.100 -0.021 0.000 0.998 173 G HN 0.765 nan 8.290 nan 0.000 0.551 174 D N 0.446 120.835 120.400 -0.018 0.000 2.370 174 D HA 0.311 4.951 4.640 0.000 0.000 0.230 174 D C 0.594 176.872 176.300 -0.036 0.000 1.143 174 D CA 0.270 54.259 54.000 -0.019 0.000 0.834 174 D CB 0.081 40.878 40.800 -0.005 0.000 0.944 174 D HN 0.470 nan 8.370 nan 0.000 0.504 175 V N 0.249 120.132 119.914 -0.052 0.000 2.555 175 V HA 0.301 4.421 4.120 0.000 0.000 0.302 175 V C -0.015 176.030 176.094 -0.082 0.000 1.038 175 V CA -1.053 61.198 62.300 -0.081 0.000 0.887 175 V CB 2.325 34.089 31.823 -0.099 0.000 0.991 175 V HN -0.017 nan 8.190 nan 0.000 0.434 176 K N 4.238 124.583 120.400 -0.092 0.000 2.235 176 K HA 0.636 4.956 4.320 0.000 0.000 0.266 176 K C -1.220 175.318 176.600 -0.104 0.000 0.980 176 K CA -0.552 55.685 56.287 -0.083 0.000 0.849 176 K CB 1.118 33.575 32.500 -0.071 0.000 1.098 176 K HN 0.614 nan 8.250 nan 0.000 0.445 177 I N 5.361 125.876 120.570 -0.091 0.000 2.328 177 I HA 0.302 4.472 4.170 0.000 0.000 0.287 177 I C -0.070 176.017 176.117 -0.051 0.000 1.012 177 I CA -0.707 60.543 61.300 -0.085 0.000 1.195 177 I CB 1.288 39.223 38.000 -0.108 0.000 1.350 177 I HN 0.394 nan 8.210 nan 0.000 0.464 178 R N 5.248 125.699 120.500 -0.082 0.000 2.265 178 R HA 0.519 4.859 4.340 0.000 0.000 0.319 178 R C -0.816 175.441 176.300 -0.073 0.000 1.006 178 R CA -0.736 55.291 56.100 -0.120 0.000 0.880 178 R CB 1.765 31.888 30.300 -0.295 0.000 1.077 178 R HN 0.332 nan 8.270 nan 0.000 0.454 179 V N 5.893 125.775 119.914 -0.053 0.000 2.432 179 V HA 0.326 4.446 4.120 0.000 0.000 0.275 179 V C 0.280 176.267 176.094 -0.178 0.000 1.043 179 V CA -0.284 61.951 62.300 -0.108 0.000 0.925 179 V CB 0.850 32.643 31.823 -0.050 0.000 0.985 179 V HN 0.582 nan 8.190 nan 0.000 0.466 180 L N 2.862 123.914 121.223 -0.284 0.000 2.283 180 L HA 0.591 4.931 4.340 0.000 0.000 0.259 180 L C -0.492 176.252 176.870 -0.210 0.000 1.027 180 L CA -1.134 53.551 54.840 -0.259 0.000 0.828 180 L CB 2.142 43.915 42.059 -0.476 0.000 1.380 180 L HN 0.522 nan 8.230 nan 0.000 0.425 181 D N 0.237 120.629 120.400 -0.014 0.000 2.423 181 D HA 0.208 4.848 4.640 0.000 0.000 0.238 181 D C -0.241 175.707 176.300 -0.588 0.000 1.142 181 D CA 0.364 54.254 54.000 -0.183 0.000 0.884 181 D CB 0.885 41.652 40.800 -0.054 0.000 1.199 181 D HN 0.307 nan 8.370 nan 0.000 0.438 182 S N 0.723 115.992 115.700 -0.718 0.000 2.651 182 S HA 0.537 5.007 4.470 0.000 0.000 0.291 182 S C -0.712 173.228 174.600 -1.101 0.000 1.141 182 S CA -0.830 56.865 58.200 -0.842 0.000 1.027 182 S CB 0.356 63.272 63.200 -0.474 0.000 1.043 182 S HN 0.432 nan 8.310 nan 0.000 0.530 183 F N 0.995 120.861 119.950 -0.140 0.000 2.881 183 F HA 0.313 4.840 4.527 0.000 0.000 0.343 183 F C 0.365 176.052 175.800 -0.187 0.000 1.233 183 F CA -0.823 57.060 58.000 -0.195 0.000 1.262 183 F CB 0.513 39.343 39.000 -0.282 0.000 0.980 183 F HN 0.422 nan 8.300 nan 0.000 0.506 184 D N 1.774 122.072 120.400 -0.171 0.000 2.470 184 D HA 0.098 4.738 4.640 0.000 0.000 0.226 184 D C 1.444 177.544 176.300 -0.333 0.000 1.196 184 D CA 0.161 54.029 54.000 -0.220 0.000 0.979 184 D CB 0.438 41.034 40.800 -0.340 0.000 1.059 184 D HN 0.298 nan 8.370 nan 0.000 0.515 185 R N 0.995 121.110 120.500 -0.641 0.000 2.105 185 R HA -0.111 4.229 4.340 0.000 0.000 0.239 185 R C 1.746 177.878 176.300 -0.281 0.000 1.135 185 R CA 1.486 57.290 56.100 -0.493 0.000 0.967 185 R CB -0.143 29.815 30.300 -0.570 0.000 0.861 185 R HN 0.359 nan 8.270 nan 0.000 0.442 186 T N 0.933 115.366 114.554 -0.203 0.000 2.746 186 T HA -0.150 4.200 4.350 0.000 0.000 0.267 186 T C 1.976 176.738 174.700 0.103 0.000 1.039 186 T CA 1.395 63.534 62.100 0.065 0.000 1.142 186 T CB -0.238 68.764 68.868 0.223 0.000 0.866 186 T HN 0.387 nan 8.240 nan 0.000 0.444 187 A N 1.317 124.159 122.820 0.036 0.000 1.978 187 A HA -0.008 4.312 4.320 0.000 0.000 0.220 187 A C 2.282 179.790 177.584 -0.127 0.000 1.170 187 A CA 1.139 53.081 52.037 -0.159 0.000 0.636 187 A CB -0.865 17.928 19.000 -0.345 0.000 0.810 187 A HN 0.503 nan 8.150 nan 0.000 0.448 188 L N -0.313 120.839 121.223 -0.118 0.000 2.131 188 L HA -0.132 4.208 4.340 0.000 0.000 0.210 188 L C 2.104 178.928 176.870 -0.077 0.000 1.092 188 L CA 1.505 56.282 54.840 -0.104 0.000 0.759 188 L CB -0.371 41.625 42.059 -0.105 0.000 0.903 188 L HN 0.464 nan 8.230 nan 0.000 0.435 189 V N -5.768 114.110 119.914 -0.059 0.000 3.444 189 V HA 0.139 4.259 4.120 0.000 0.000 0.308 189 V C 0.731 176.795 176.094 -0.052 0.000 1.371 189 V CA -0.185 62.080 62.300 -0.058 0.000 1.141 189 V CB -0.220 31.569 31.823 -0.057 0.000 1.037 189 V HN 0.131 nan 8.190 nan 0.000 0.433 190 T N 4.338 118.874 114.554 -0.029 0.000 3.176 190 T HA 0.610 4.960 4.350 0.000 0.000 0.301 190 T C -0.314 174.354 174.700 -0.053 0.000 1.115 190 T CA 0.294 62.382 62.100 -0.020 0.000 1.027 190 T CB -0.370 68.564 68.868 0.109 0.000 1.063 190 T HN 0.361 nan 8.240 nan 0.000 0.669 191 L N 3.742 124.927 121.223 -0.063 0.000 2.370 191 L HA 0.548 4.888 4.340 0.000 0.000 0.266 191 L C -2.293 174.549 176.870 -0.047 0.000 1.002 191 L CA -2.880 51.926 54.840 -0.057 0.000 0.818 191 L CB 1.722 43.746 42.059 -0.058 0.000 1.325 191 L HN 0.199 nan 8.230 nan 0.000 0.418 192 P HA 0.070 nan 4.420 nan 0.000 0.269 192 P C -0.985 176.305 177.300 -0.017 0.000 1.215 192 P CA -0.372 62.714 63.100 -0.023 0.000 0.780 192 P CB 0.344 32.030 31.700 -0.023 0.000 0.898 193 K N 1.386 121.784 120.400 -0.004 0.000 2.550 193 K HA 0.183 4.503 4.320 0.000 0.000 0.280 193 K C 1.419 178.020 176.600 0.000 0.000 0.987 193 K CA 1.304 57.592 56.287 0.002 0.000 1.048 193 K CB -0.607 31.900 32.500 0.011 0.000 0.879 193 K HN 0.826 nan 8.250 nan 0.000 0.491 194 G N 0.855 109.656 108.800 0.002 0.000 2.241 194 G HA2 -0.257 3.704 3.960 0.000 0.000 0.244 194 G HA3 -0.257 3.704 3.960 0.000 0.000 0.244 194 G C 0.048 174.951 174.900 0.004 0.000 0.998 194 G CA 0.029 45.133 45.100 0.007 0.000 0.621 194 G HN 0.429 nan 8.290 nan 0.000 0.519 195 V N 1.620 121.530 119.914 -0.007 0.000 2.465 195 V HA 0.657 4.777 4.120 0.000 0.000 0.279 195 V C 0.929 177.013 176.094 -0.017 0.000 1.045 195 V CA 0.201 62.494 62.300 -0.010 0.000 0.938 195 V CB 1.606 33.417 31.823 -0.021 0.000 0.986 195 V HN 0.532 nan 8.190 nan 0.000 0.467 196 S N 3.031 118.732 115.700 0.002 0.000 2.528 196 S HA 0.161 4.631 4.470 0.000 0.000 0.277 196 S C 1.129 175.707 174.600 -0.038 0.000 1.297 196 S CA -0.045 58.159 58.200 0.006 0.000 1.052 196 S CB 0.840 64.099 63.200 0.097 0.000 0.917 196 S HN 1.011 nan 8.310 nan 0.000 0.492 197 S N 4.271 119.888 115.700 -0.138 0.000 2.577 197 S HA 0.160 4.631 4.470 0.000 0.000 0.219 197 S C 0.812 175.325 174.600 -0.145 0.000 0.962 197 S CA -0.294 57.818 58.200 -0.147 0.000 0.921 197 S CB -0.453 62.644 63.200 -0.171 0.000 0.789 197 S HN 0.828 nan 8.310 nan 0.000 0.497 198 Y N 1.818 122.113 120.300 -0.007 0.000 2.457 198 Y HA 0.156 4.706 4.550 0.000 0.000 0.292 198 Y C 1.151 177.045 175.900 -0.010 0.000 1.125 198 Y CA 0.034 58.130 58.100 -0.006 0.000 1.254 198 Y CB -0.114 38.343 38.460 -0.004 0.000 1.012 198 Y HN 0.300 nan 8.280 nan 0.000 0.555 199 D N 1.158 121.638 120.400 0.134 0.000 2.382 199 D HA -0.020 4.620 4.640 0.000 0.000 0.259 199 D C 0.595 176.916 176.300 0.034 0.000 1.224 199 D CA 0.309 54.351 54.000 0.070 0.000 0.894 199 D CB 0.801 41.628 40.800 0.046 0.000 1.127 199 D HN 0.132 nan 8.370 nan 0.000 0.487 200 K N 2.853 123.271 120.400 0.029 0.000 2.360 200 K HA -0.085 4.235 4.320 0.000 0.000 0.201 200 K C 1.718 178.315 176.600 -0.005 0.000 1.046 200 K CA 0.847 57.140 56.287 0.011 0.000 0.945 200 K CB 0.095 32.602 32.500 0.010 0.000 0.750 200 K HN 0.499 nan 8.250 nan 0.000 0.464 201 A N 1.851 124.668 122.820 -0.005 0.000 2.015 201 A HA -0.118 4.202 4.320 0.000 0.000 0.219 201 A C 2.065 179.634 177.584 -0.025 0.000 1.163 201 A CA 1.025 53.053 52.037 -0.015 0.000 0.646 201 A CB -0.735 18.258 19.000 -0.012 0.000 0.806 201 A HN 0.498 nan 8.150 nan 0.000 0.448 202 I N -3.038 117.517 120.570 -0.026 0.000 2.756 202 I HA -0.120 4.051 4.170 0.000 0.000 0.262 202 I C 1.628 177.715 176.117 -0.050 0.000 1.225 202 I CA 1.047 62.323 61.300 -0.040 0.000 1.472 202 I CB -0.293 37.682 38.000 -0.041 0.000 1.094 202 I HN 0.173 nan 8.210 nan 0.000 0.454 203 L N 0.952 122.150 121.223 -0.043 0.000 2.376 203 L HA -0.058 4.282 4.340 0.000 0.000 0.219 203 L C 1.339 178.174 176.870 -0.060 0.000 1.133 203 L CA 0.769 55.579 54.840 -0.050 0.000 0.816 203 L CB -0.576 41.460 42.059 -0.038 0.000 0.933 203 L HN 0.288 nan 8.230 nan 0.000 0.449 204 D N -0.126 120.241 120.400 -0.056 0.000 2.328 204 D HA 0.023 4.663 4.640 0.000 0.000 0.221 204 D C 1.837 178.094 176.300 -0.073 0.000 1.072 204 D CA 0.463 54.426 54.000 -0.062 0.000 0.850 204 D CB 0.451 41.221 40.800 -0.050 0.000 0.922 204 D HN 0.264 nan 8.370 nan 0.000 0.516 205 G N 0.591 109.344 108.800 -0.079 0.000 2.920 205 G HA2 -0.108 3.853 3.960 0.000 0.000 0.208 205 G HA3 -0.108 3.853 3.960 0.000 0.000 0.208 205 G C 1.436 176.268 174.900 -0.113 0.000 1.159 205 G CA -0.074 44.972 45.100 -0.090 0.000 0.784 205 G HN 0.073 nan 8.290 nan 0.000 0.535 206 M N 1.168 120.692 119.600 -0.126 0.000 2.065 206 M HA -0.048 4.432 4.480 0.000 0.000 0.259 206 M C 1.845 178.047 176.300 -0.164 0.000 1.071 206 M CA 1.675 56.879 55.300 -0.160 0.000 1.109 206 M CB -0.223 32.270 32.600 -0.179 0.000 1.313 206 M HN 0.055 nan 8.290 nan 0.000 0.408 207 D N -0.032 120.281 120.400 -0.145 0.000 2.221 207 D HA -0.156 4.484 4.640 0.000 0.000 0.204 207 D C 1.795 178.024 176.300 -0.119 0.000 0.982 207 D CA 1.034 54.953 54.000 -0.136 0.000 0.857 207 D CB -0.332 40.403 40.800 -0.109 0.000 0.934 207 D HN 0.450 nan 8.370 nan 0.000 0.475 208 E N -0.025 120.109 120.200 -0.110 0.000 2.371 208 E HA -0.033 4.317 4.350 0.000 0.000 0.194 208 E C 1.702 178.232 176.600 -0.115 0.000 1.012 208 E CA 0.368 56.708 56.400 -0.099 0.000 0.860 208 E CB 0.193 29.840 29.700 -0.087 0.000 0.811 208 E HN 0.565 nan 8.360 nan 0.000 0.502 209 R N -1.187 119.231 120.500 -0.137 0.000 2.544 209 R HA 0.554 4.894 4.340 0.000 0.000 0.303 209 R C 0.198 176.406 176.300 -0.153 0.000 0.939 209 R CA 0.136 56.144 56.100 -0.152 0.000 1.102 209 R CB 0.893 31.094 30.300 -0.165 0.000 1.440 209 R HN -0.036 nan 8.270 nan 0.000 0.532 210 A N 1.118 123.834 122.820 -0.174 0.000 2.517 210 A HA 0.610 4.930 4.320 0.000 0.000 0.297 210 A C -0.875 176.554 177.584 -0.258 0.000 1.050 210 A CA -0.414 51.505 52.037 -0.196 0.000 0.694 210 A CB 1.959 20.796 19.000 -0.272 0.000 1.277 210 A HN 0.278 nan 8.150 nan 0.000 0.400 211 V N -0.552 119.177 119.914 -0.309 0.000 3.159 211 V HA 0.700 4.820 4.120 0.000 0.000 0.308 211 V C -0.629 175.147 176.094 -0.531 0.000 1.190 211 V CA -1.152 60.887 62.300 -0.436 0.000 1.037 211 V CB 1.787 33.305 31.823 -0.509 0.000 1.060 211 V HN 0.890 nan 8.190 nan 0.000 0.437 212 N N -0.084 118.284 118.700 -0.554 0.000 2.404 212 N HA 0.694 5.434 4.740 0.000 0.000 0.297 212 N C -1.962 173.132 175.510 -0.694 0.000 1.163 212 N CA -0.595 52.138 53.050 -0.528 0.000 0.864 212 N CB 2.131 40.353 38.487 -0.442 0.000 1.247 212 N HN 0.744 nan 8.380 nan 0.000 0.510 213 Y N 0.813 120.919 120.300 -0.323 0.000 2.376 213 Y HA 0.425 4.975 4.550 0.000 0.000 0.340 213 Y C -0.679 175.027 175.900 -0.323 0.000 0.965 213 Y CA -1.010 56.926 58.100 -0.272 0.000 1.078 213 Y CB 1.538 39.895 38.460 -0.171 0.000 1.193 213 Y HN 0.268 nan 8.280 nan 0.000 0.452 214 L N 5.395 126.552 121.223 -0.109 0.000 2.298 214 L HA 0.595 4.935 4.340 0.000 0.000 0.284 214 L C -1.228 175.580 176.870 -0.103 0.000 1.013 214 L CA -0.570 54.213 54.840 -0.095 0.000 0.824 214 L CB 0.424 42.398 42.059 -0.142 0.000 1.221 214 L HN 0.520 nan 8.230 nan 0.000 0.418 215 I N 4.790 125.299 120.570 -0.103 0.000 2.330 215 I HA 0.342 4.512 4.170 0.000 0.000 0.289 215 I C -0.185 175.794 176.117 -0.230 0.000 1.001 215 I CA -0.461 60.743 61.300 -0.159 0.000 1.193 215 I CB 1.235 39.139 38.000 -0.161 0.000 1.345 215 I HN 0.574 nan 8.210 nan 0.000 0.461 216 E N 5.030 125.109 120.200 -0.202 0.000 2.156 216 E HA 0.428 4.778 4.350 0.000 0.000 0.279 216 E C -0.340 176.130 176.600 -0.215 0.000 0.965 216 E CA -0.500 55.780 56.400 -0.200 0.000 0.789 216 E CB 1.998 31.624 29.700 -0.124 0.000 1.098 216 E HN 0.663 nan 8.360 nan 0.000 0.397 217 T N -1.580 112.812 114.554 -0.270 0.000 2.888 217 T HA 0.206 4.556 4.350 0.000 0.000 0.288 217 T C 1.052 175.699 174.700 -0.087 0.000 1.063 217 T CA -0.542 61.434 62.100 -0.207 0.000 1.010 217 T CB 1.402 70.070 68.868 -0.332 0.000 1.214 217 T HN 0.302 nan 8.240 nan 0.000 0.533 218 S N -0.720 114.969 115.700 -0.018 0.000 2.507 218 S HA 0.128 4.598 4.470 0.000 0.000 0.235 218 S C 1.805 176.452 174.600 0.078 0.000 0.988 218 S CA 0.587 58.803 58.200 0.027 0.000 0.944 218 S CB -0.732 62.486 63.200 0.031 0.000 0.762 218 S HN 1.123 nan 8.310 nan 0.000 0.526 219 G N 0.042 108.929 108.800 0.144 0.000 3.126 219 G HA2 0.569 4.529 3.960 0.000 0.000 0.224 219 G HA3 0.569 4.529 3.960 0.000 0.000 0.224 219 G C 0.588 175.758 174.900 0.451 0.000 1.142 219 G CA 0.023 45.307 45.100 0.308 0.000 0.759 219 G HN 1.071 nan 8.290 nan 0.000 0.550 220 G N -0.574 108.357 108.800 0.219 0.000 2.331 220 G HA2 0.408 4.368 3.960 0.000 0.000 0.402 220 G HA3 0.408 4.368 3.960 0.000 0.000 0.402 220 G C -0.458 174.342 174.900 -0.167 0.000 1.275 220 G CA -0.076 45.137 45.100 0.189 0.000 1.003 220 G HN 1.173 nan 8.290 nan 0.000 0.500 221 S N -1.941 113.671 115.700 -0.147 0.000 2.607 221 S HA 0.850 5.320 4.470 0.000 0.000 0.303 221 S C -0.739 173.756 174.600 -0.176 0.000 1.086 221 S CA -0.197 57.856 58.200 -0.245 0.000 0.995 221 S CB 2.116 65.246 63.200 -0.117 0.000 1.084 221 S HN 2.185 nan 8.310 nan 0.000 0.507 222 V N 2.276 122.095 119.914 -0.158 0.000 2.638 222 V HA 0.609 4.729 4.120 0.000 0.000 0.306 222 V C -2.078 174.049 176.094 0.056 0.000 1.052 222 V CA -0.828 61.465 62.300 -0.011 0.000 0.885 222 V CB 1.759 33.643 31.823 0.101 0.000 0.999 222 V HN 0.984 nan 8.190 nan 0.000 0.424 223 Y N 6.625 126.889 120.300 -0.061 0.000 2.342 223 Y HA 0.536 5.086 4.550 0.000 0.000 0.338 223 Y C -0.303 175.624 175.900 0.045 0.000 0.965 223 Y CA -0.421 57.676 58.100 -0.004 0.000 1.159 223 Y CB 0.775 39.213 38.460 -0.036 0.000 1.157 223 Y HN 0.823 nan 8.280 nan 0.000 0.486 224 H N 4.832 123.836 119.070 -0.110 0.000 2.581 224 H HA 0.216 4.772 4.556 0.000 0.000 0.308 224 H C 0.103 175.422 175.328 -0.014 0.000 1.040 224 H CA 0.140 56.229 56.048 0.069 0.000 1.231 224 H CB 1.488 31.379 29.762 0.216 0.000 1.396 224 H HN 0.793 nan 8.280 nan 0.000 0.467 225 S N 2.802 118.628 115.700 0.210 0.000 2.634 225 S HA 0.197 4.667 4.470 0.000 0.000 0.221 225 S C 1.347 176.150 174.600 0.339 0.000 0.952 225 S CA 0.152 58.515 58.200 0.272 0.000 0.930 225 S CB -0.083 63.392 63.200 0.459 0.000 0.780 225 S HN 0.970 nan 8.310 nan 0.000 0.498 226 G N 3.042 112.183 108.800 0.567 0.000 2.651 226 G HA2 -0.361 3.599 3.960 0.000 0.000 0.315 226 G HA3 -0.361 3.599 3.960 0.000 0.000 0.315 226 G C -0.188 174.937 174.900 0.375 0.000 1.258 226 G CA 0.638 46.045 45.100 0.512 0.000 1.002 226 G HN 0.892 nan 8.290 nan 0.000 0.551 227 D N -0.183 120.310 120.400 0.156 0.000 3.010 227 D HA 0.489 5.129 4.640 0.000 0.000 0.347 227 D C 0.379 176.783 176.300 0.175 0.000 1.340 227 D CA 0.184 54.314 54.000 0.218 0.000 0.858 227 D CB 0.065 41.028 40.800 0.271 0.000 1.111 227 D HN 0.386 nan 8.370 nan 0.000 0.482 228 S N 0.380 116.207 115.700 0.211 0.000 2.558 228 S HA 0.042 4.512 4.470 0.000 0.000 0.288 228 S C 0.527 175.400 174.600 0.455 0.000 1.318 228 S CA -0.088 58.291 58.200 0.298 0.000 1.056 228 S CB 0.474 63.923 63.200 0.415 0.000 0.853 228 S HN 0.390 nan 8.310 nan 0.000 0.505 229 H N -0.016 119.178 119.070 0.208 0.000 2.344 229 H HA 0.151 4.707 4.556 0.000 0.000 0.333 229 H C -0.418 175.068 175.328 0.264 0.000 1.607 229 H CA -0.511 55.669 56.048 0.220 0.000 1.455 229 H CB 0.304 30.155 29.762 0.149 0.000 1.716 229 H HN 0.600 nan 8.280 nan 0.000 0.646 230 Y N 0.687 121.164 120.300 0.295 0.000 2.359 230 Y HA 0.131 4.681 4.550 0.000 0.000 0.330 230 Y C -0.133 175.731 175.900 -0.060 0.000 1.143 230 Y CA 0.057 58.293 58.100 0.225 0.000 1.318 230 Y CB 0.787 39.350 38.460 0.172 0.000 1.234 230 Y HN 0.296 nan 8.280 nan 0.000 0.522 231 S N 4.504 119.371 115.700 -1.387 0.000 2.541 231 S HA 0.300 4.770 4.470 0.000 0.000 0.280 231 S C 0.247 174.136 174.600 -1.185 0.000 1.112 231 S CA -0.933 56.517 58.200 -1.251 0.000 0.925 231 S CB 0.867 63.029 63.200 -1.730 0.000 1.067 231 S HN 0.862 nan 8.310 nan 0.000 0.479 232 N N 1.964 120.365 118.700 -0.498 0.000 2.272 232 N HA -0.115 4.625 4.740 0.000 0.000 0.185 232 N C 1.011 176.318 175.510 -0.337 0.000 1.014 232 N CA 1.241 54.156 53.050 -0.225 0.000 0.870 232 N CB -0.480 37.967 38.487 -0.066 0.000 0.975 232 N HN 0.740 nan 8.380 nan 0.000 0.433 233 Y N 0.385 120.273 120.300 -0.686 0.000 2.497 233 Y HA -0.146 4.404 4.550 0.000 0.000 0.292 233 Y C 1.528 177.071 175.900 -0.594 0.000 1.137 233 Y CA 0.900 58.635 58.100 -0.608 0.000 1.285 233 Y CB -0.379 37.732 38.460 -0.583 0.000 0.991 233 Y HN 0.156 nan 8.280 nan 0.000 0.556 234 Y N -1.440 118.511 120.300 -0.582 0.000 2.241 234 Y HA -0.346 4.205 4.550 0.000 0.000 0.286 234 Y C 2.508 178.223 175.900 -0.309 0.000 1.166 234 Y CA 0.576 58.453 58.100 -0.372 0.000 1.203 234 Y CB -0.370 37.877 38.460 -0.354 0.000 0.977 234 Y HN 0.204 nan 8.280 nan 0.000 0.529 235 A N -0.083 122.645 122.820 -0.154 0.000 2.015 235 A HA -0.195 4.125 4.320 0.000 0.000 0.219 235 A C 2.052 179.514 177.584 -0.203 0.000 1.163 235 A CA 1.624 53.583 52.037 -0.130 0.000 0.646 235 A CB -0.415 18.529 19.000 -0.093 0.000 0.806 235 A HN 0.253 nan 8.150 nan 0.000 0.448 236 K N 0.250 120.403 120.400 -0.412 0.000 2.025 236 K HA -0.141 4.179 4.320 0.000 0.000 0.207 236 K C 1.683 178.183 176.600 -0.168 0.000 1.049 236 K CA 2.087 58.084 56.287 -0.483 0.000 0.933 236 K CB -0.806 30.973 32.500 -1.202 0.000 0.714 236 K HN 0.737 nan 8.250 nan 0.000 0.438 237 H N -1.743 117.279 119.070 -0.079 0.000 2.387 237 H HA -0.048 4.508 4.556 0.000 0.000 0.299 237 H C 1.819 177.193 175.328 0.076 0.000 1.099 237 H CA 0.722 56.861 56.048 0.152 0.000 1.315 237 H CB 0.008 29.968 29.762 0.330 0.000 1.380 237 H HN 0.448 nan 8.280 nan 0.000 0.513 238 G N 0.565 109.412 108.800 0.079 0.000 2.421 238 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 238 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 238 G C 1.518 176.406 174.900 -0.019 0.000 1.143 238 G CA 0.550 45.652 45.100 0.005 0.000 0.784 238 G HN 0.308 nan 8.290 nan 0.000 0.541 239 N N 1.181 119.846 118.700 -0.058 0.000 2.142 239 N HA -0.052 4.688 4.740 0.000 0.000 0.186 239 N C 1.552 176.980 175.510 -0.136 0.000 1.023 239 N CA 1.125 54.124 53.050 -0.085 0.000 0.852 239 N CB -0.197 38.227 38.487 -0.105 0.000 0.998 239 N HN 0.161 nan 8.380 nan 0.000 0.424 240 D N -0.999 119.266 120.400 -0.225 0.000 2.234 240 D HA 0.013 4.653 4.640 0.000 0.000 0.205 240 D C -0.142 175.716 176.300 -0.738 0.000 0.962 240 D CA 0.857 54.538 54.000 -0.532 0.000 0.855 240 D CB 0.206 40.544 40.800 -0.771 0.000 0.951 240 D HN 0.307 nan 8.370 nan 0.000 0.500 241 Y N -0.684 119.634 120.300 0.029 0.000 2.553 241 Y HA 0.324 4.874 4.550 0.000 0.000 0.347 241 Y C -0.107 175.799 175.900 0.010 0.000 1.019 241 Y CA -1.531 56.583 58.100 0.023 0.000 1.032 241 Y CB 1.328 39.810 38.460 0.037 0.000 1.284 241 Y HN -0.423 nan 8.280 nan 0.000 0.466 242 Q N 2.630 122.540 119.800 0.184 0.000 2.323 242 Q HA 0.433 4.773 4.340 0.000 0.000 0.257 242 Q C -1.583 174.463 176.000 0.077 0.000 1.022 242 Q CA 0.352 56.214 55.803 0.097 0.000 0.919 242 Q CB 0.102 28.886 28.738 0.077 0.000 1.220 242 Q HN 0.592 nan 8.270 nan 0.000 0.427 243 I N 4.760 125.351 120.570 0.035 0.000 2.354 243 I HA 0.203 4.373 4.170 0.000 0.000 0.286 243 I C 0.247 176.323 176.117 -0.070 0.000 1.007 243 I CA -0.551 60.739 61.300 -0.016 0.000 1.167 243 I CB 1.508 39.471 38.000 -0.060 0.000 1.320 243 I HN 0.677 nan 8.210 nan 0.000 0.458 244 D N 4.484 124.814 120.400 -0.116 0.000 2.144 244 D HA 0.034 4.674 4.640 0.000 0.000 0.207 244 D C 0.488 176.588 176.300 -0.334 0.000 0.970 244 D CA 1.503 55.362 54.000 -0.235 0.000 0.853 244 D CB 0.552 41.094 40.800 -0.431 0.000 1.007 244 D HN 0.176 nan 8.370 nan 0.000 0.469 245 V N 0.863 120.584 119.914 -0.323 0.000 2.495 245 V HA 0.616 4.736 4.120 0.000 0.000 0.298 245 V C -0.275 175.681 176.094 -0.229 0.000 1.031 245 V CA -0.901 61.210 62.300 -0.316 0.000 0.871 245 V CB 1.623 33.267 31.823 -0.299 0.000 0.988 245 V HN 0.139 nan 8.190 nan 0.000 0.432 246 A N 5.923 128.564 122.820 -0.298 0.000 2.304 246 A HA 0.856 5.176 4.320 0.000 0.000 0.314 246 A C -0.880 176.482 177.584 -0.369 0.000 1.187 246 A CA -0.498 51.385 52.037 -0.258 0.000 0.810 246 A CB 0.726 19.516 19.000 -0.349 0.000 1.183 246 A HN 0.815 nan 8.150 nan 0.000 0.487 247 L N 3.598 124.594 121.223 -0.377 0.000 2.265 247 L HA 0.528 4.868 4.340 0.000 0.000 0.289 247 L C -0.859 175.658 176.870 -0.589 0.000 1.033 247 L CA -0.137 54.212 54.840 -0.817 0.000 0.814 247 L CB 0.934 42.269 42.059 -1.206 0.000 1.203 247 L HN 0.583 nan 8.230 nan 0.000 0.423 248 L N 2.168 123.144 121.223 -0.411 0.000 2.386 248 L HA 0.472 4.812 4.340 0.000 0.000 0.271 248 L C -0.030 177.062 176.870 0.369 0.000 0.993 248 L CA -0.490 54.380 54.840 0.049 0.000 0.819 248 L CB 2.239 44.255 42.059 -0.071 0.000 1.294 248 L HN 0.465 nan 8.230 nan 0.000 0.414 249 S N 1.355 117.359 115.700 0.507 0.000 2.548 249 S HA 0.422 4.892 4.470 0.000 0.000 0.277 249 S C -0.986 173.842 174.600 0.380 0.000 1.315 249 S CA -0.085 58.408 58.200 0.489 0.000 1.050 249 S CB 0.525 63.930 63.200 0.341 0.000 0.918 249 S HN 0.408 nan 8.310 nan 0.000 0.497 250 Y N 1.001 121.437 120.300 0.226 0.000 2.581 250 Y HA 0.725 5.275 4.550 0.000 0.000 0.345 250 Y C -0.047 175.982 175.900 0.214 0.000 1.036 250 Y CA -0.267 57.929 58.100 0.160 0.000 1.042 250 Y CB 1.596 40.105 38.460 0.081 0.000 1.289 250 Y HN 0.814 nan 8.280 nan 0.000 0.471 251 G N 2.551 111.086 108.800 -0.441 0.000 2.349 251 G HA2 0.362 4.322 3.960 0.000 0.000 0.294 251 G HA3 0.362 4.322 3.960 0.000 0.000 0.294 251 G C -2.108 172.678 174.900 -0.191 0.000 1.380 251 G CA -1.039 43.951 45.100 -0.183 0.000 0.811 251 G HN 0.558 nan 8.290 nan 0.000 0.519 252 E N 0.869 121.092 120.200 0.037 0.000 2.055 252 E HA 0.330 4.680 4.350 0.000 0.000 0.274 252 E C -0.035 176.478 176.600 -0.146 0.000 0.949 252 E CA -0.620 55.743 56.400 -0.061 0.000 0.775 252 E CB 0.187 29.856 29.700 -0.052 0.000 1.097 252 E HN 0.358 nan 8.360 nan 0.000 0.404 253 N N 5.691 124.331 118.700 -0.100 0.000 2.483 253 N HA 0.139 4.879 4.740 0.000 0.000 0.264 253 N C -2.202 173.138 175.510 -0.282 0.000 1.197 253 N CA -0.930 52.004 53.050 -0.194 0.000 0.927 253 N CB 0.598 39.073 38.487 -0.020 0.000 1.065 253 N HN 0.389 nan 8.380 nan 0.000 0.461 254 P HA 0.045 nan 4.420 nan 0.000 0.271 254 P C 0.124 177.340 177.300 -0.139 0.000 1.233 254 P CA -0.271 62.668 63.100 -0.269 0.000 0.789 254 P CB 0.701 32.227 31.700 -0.290 0.000 0.951 255 R N 1.216 121.659 120.500 -0.094 0.000 2.502 255 R HA 0.235 4.575 4.340 0.000 0.000 0.292 255 R C 1.014 177.291 176.300 -0.038 0.000 0.998 255 R CA 1.194 57.262 56.100 -0.052 0.000 1.056 255 R CB -1.058 29.218 30.300 -0.039 0.000 0.939 255 R HN 0.824 nan 8.270 nan 0.000 0.411 256 G N 2.287 111.076 108.800 -0.019 0.000 2.179 256 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 256 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 256 G C -0.312 174.592 174.900 0.007 0.000 0.977 256 G CA 0.134 45.232 45.100 -0.003 0.000 0.641 256 G HN 0.535 nan 8.290 nan 0.000 0.533 257 V N 0.335 120.248 119.914 -0.001 0.000 2.680 257 V HA 0.802 4.922 4.120 0.000 0.000 0.309 257 V C 0.037 176.162 176.094 0.052 0.000 1.052 257 V CA -0.148 62.169 62.300 0.028 0.000 0.908 257 V CB 2.209 34.037 31.823 0.007 0.000 1.001 257 V HN 0.252 nan 8.190 nan 0.000 0.431 258 T N 2.517 117.127 114.554 0.093 0.000 2.963 258 T HA 0.315 4.665 4.350 0.000 0.000 0.328 258 T C -0.037 174.717 174.700 0.090 0.000 1.048 258 T CA -0.188 61.965 62.100 0.087 0.000 1.033 258 T CB 1.067 69.997 68.868 0.104 0.000 1.010 258 T HN 0.872 nan 8.240 nan 0.000 0.469 259 D N 1.672 122.110 120.400 0.063 0.000 2.486 259 D HA 0.180 4.820 4.640 0.000 0.000 0.243 259 D C 0.069 176.244 176.300 -0.208 0.000 1.146 259 D CA 0.234 54.230 54.000 -0.005 0.000 0.821 259 D CB 0.489 41.382 40.800 0.155 0.000 1.201 259 D HN 0.121 nan 8.370 nan 0.000 0.525 260 K N 0.403 120.722 120.400 -0.136 0.000 2.502 260 K HA 0.350 4.670 4.320 0.000 0.000 0.257 260 K C -0.556 176.029 176.600 -0.026 0.000 0.938 260 K CA -0.628 55.596 56.287 -0.105 0.000 0.819 260 K CB 1.877 34.360 32.500 -0.029 0.000 1.333 260 K HN 0.040 nan 8.250 nan 0.000 0.434 261 M N 1.692 121.336 119.600 0.072 0.000 2.252 261 M HA 0.014 4.494 4.480 0.000 0.000 0.333 261 M C 1.016 177.449 176.300 0.222 0.000 1.111 261 M CA 0.425 55.828 55.300 0.171 0.000 1.140 261 M CB 0.345 33.099 32.600 0.257 0.000 1.538 261 M HN 0.706 nan 8.290 nan 0.000 0.448 262 T N -0.987 113.683 114.554 0.193 0.000 2.754 262 T HA 0.153 4.503 4.350 0.000 0.000 0.286 262 T C 1.286 176.186 174.700 0.333 0.000 0.997 262 T CA -0.364 61.873 62.100 0.229 0.000 0.982 262 T CB 0.767 69.720 68.868 0.140 0.000 1.027 262 T HN 0.787 nan 8.240 nan 0.000 0.529 263 S N 0.791 116.735 115.700 0.406 0.000 2.370 263 S HA -0.170 4.300 4.470 0.000 0.000 0.226 263 S C 2.182 176.859 174.600 0.129 0.000 1.033 263 S CA 1.403 59.749 58.200 0.242 0.000 1.011 263 S CB -1.331 62.011 63.200 0.238 0.000 0.852 263 S HN 0.684 nan 8.310 nan 0.000 0.457 264 S N 2.156 117.930 115.700 0.124 0.000 2.368 264 S HA -0.103 4.367 4.470 0.000 0.000 0.225 264 S C 1.557 176.174 174.600 0.029 0.000 1.030 264 S CA 1.440 59.689 58.200 0.082 0.000 0.999 264 S CB -0.605 62.627 63.200 0.054 0.000 0.844 264 S HN 0.554 nan 8.310 nan 0.000 0.459 265 D N 0.823 121.235 120.400 0.019 0.000 2.224 265 D HA 0.014 4.654 4.640 0.000 0.000 0.205 265 D C 1.953 178.285 176.300 0.053 0.000 0.965 265 D CA 0.384 54.363 54.000 -0.036 0.000 0.852 265 D CB -0.317 40.499 40.800 0.028 0.000 0.947 265 D HN 0.174 nan 8.370 nan 0.000 0.494 266 V N 1.071 121.010 119.914 0.042 0.000 2.332 266 V HA -0.227 3.893 4.120 0.000 0.000 0.248 266 V C 2.586 178.582 176.094 -0.164 0.000 1.055 266 V CA 1.203 63.465 62.300 -0.063 0.000 1.038 266 V CB -0.379 31.362 31.823 -0.137 0.000 0.651 266 V HN 0.217 nan 8.190 nan 0.000 0.450 267 L N -0.826 120.351 121.223 -0.078 0.000 2.027 267 L HA -0.133 4.207 4.340 0.000 0.000 0.206 267 L C 2.790 179.576 176.870 -0.140 0.000 1.074 267 L CA 1.544 56.337 54.840 -0.078 0.000 0.745 267 L CB -0.620 41.557 42.059 0.198 0.000 0.898 267 L HN 0.205 nan 8.230 nan 0.000 0.433 268 R N -0.019 120.465 120.500 -0.027 0.000 2.096 268 R HA -0.134 4.206 4.340 0.000 0.000 0.235 268 R C 2.351 178.712 176.300 0.101 0.000 1.127 268 R CA 1.334 57.445 56.100 0.017 0.000 0.968 268 R CB -0.424 29.766 30.300 -0.183 0.000 0.861 268 R HN 0.364 nan 8.270 nan 0.000 0.440 269 A N 1.146 124.024 122.820 0.097 0.000 1.929 269 A HA -0.022 4.298 4.320 0.000 0.000 0.216 269 A C 2.361 179.693 177.584 -0.421 0.000 1.176 269 A CA 1.412 53.398 52.037 -0.084 0.000 0.628 269 A CB -0.433 18.418 19.000 -0.248 0.000 0.816 269 A HN 0.361 nan 8.150 nan 0.000 0.444 270 A N -0.173 122.280 122.820 -0.612 0.000 1.902 270 A HA -0.190 4.130 4.320 0.000 0.000 0.217 270 A C 2.031 179.120 177.584 -0.825 0.000 1.181 270 A CA 1.838 53.274 52.037 -1.002 0.000 0.623 270 A CB -0.541 17.341 19.000 -1.863 0.000 0.818 270 A HN 0.673 nan 8.150 nan 0.000 0.443 271 E N -0.228 119.641 120.200 -0.551 0.000 2.051 271 E HA -0.145 4.205 4.350 0.000 0.000 0.192 271 E C 2.151 178.732 176.600 -0.030 0.000 0.991 271 E CA 1.372 57.743 56.400 -0.049 0.000 0.799 271 E CB -0.109 29.702 29.700 0.185 0.000 0.748 271 E HN 0.530 nan 8.360 nan 0.000 0.449 272 S N 0.487 116.159 115.700 -0.047 0.000 2.368 272 S HA -0.085 4.386 4.470 0.000 0.000 0.225 272 S C 1.864 176.408 174.600 -0.093 0.000 1.030 272 S CA 0.859 59.049 58.200 -0.017 0.000 0.999 272 S CB -0.137 63.100 63.200 0.062 0.000 0.844 272 S HN 0.281 nan 8.310 nan 0.000 0.459 273 L N 1.154 122.249 121.223 -0.213 0.000 2.465 273 L HA 0.021 4.361 4.340 0.000 0.000 0.224 273 L C 0.572 177.339 176.870 -0.172 0.000 1.145 273 L CA 0.319 55.001 54.840 -0.263 0.000 0.834 273 L CB -0.510 41.257 42.059 -0.486 0.000 0.944 273 L HN 0.227 nan 8.230 nan 0.000 0.451 274 D N 0.086 120.410 120.400 -0.126 0.000 2.689 274 D HA -0.191 4.449 4.640 0.000 0.000 0.237 274 D C 0.315 176.593 176.300 -0.037 0.000 1.148 274 D CA 0.598 54.580 54.000 -0.031 0.000 0.656 274 D CB -0.981 39.821 40.800 0.004 0.000 1.050 274 D HN 0.489 nan 8.370 nan 0.000 0.426 275 C N -1.529 117.701 119.300 -0.116 0.000 2.480 275 C HA 0.560 5.020 4.460 0.000 0.000 0.344 275 C C 1.756 176.758 174.990 0.019 0.000 1.380 275 C CA -0.557 58.396 59.018 -0.109 0.000 2.386 275 C CB 1.500 29.094 27.740 -0.243 0.000 2.210 275 C HN 0.395 nan 8.230 nan 0.000 0.640 276 Q N -0.237 119.565 119.800 0.004 0.000 2.324 276 Q HA 0.281 4.621 4.340 0.000 0.000 0.207 276 Q C -0.074 175.970 176.000 0.073 0.000 0.928 276 Q CA 0.898 56.755 55.803 0.089 0.000 0.890 276 Q CB 0.564 29.378 28.738 0.126 0.000 1.001 276 Q HN 0.695 nan 8.270 nan 0.000 0.517 277 V N 0.894 120.770 119.914 -0.065 0.000 2.623 277 V HA 0.364 4.484 4.120 0.000 0.000 0.304 277 V C -0.838 175.072 176.094 -0.307 0.000 1.054 277 V CA -0.815 61.389 62.300 -0.159 0.000 0.882 277 V CB 2.378 34.088 31.823 -0.187 0.000 1.002 277 V HN -0.093 nan 8.190 nan 0.000 0.424 278 V N 6.258 125.955 119.914 -0.361 0.000 2.459 278 V HA 0.686 4.806 4.120 0.000 0.000 0.295 278 V C -0.718 175.057 176.094 -0.532 0.000 1.029 278 V CA -0.174 61.842 62.300 -0.473 0.000 0.874 278 V CB 1.986 33.477 31.823 -0.554 0.000 0.985 278 V HN 0.652 nan 8.190 nan 0.000 0.438 279 V N 9.520 129.107 119.914 -0.545 0.000 2.325 279 V HA 0.427 4.547 4.120 0.000 0.000 0.280 279 V C -2.286 173.506 176.094 -0.504 0.000 1.016 279 V CA -1.582 60.382 62.300 -0.560 0.000 0.818 279 V CB 1.732 33.176 31.823 -0.631 0.000 1.019 279 V HN 0.820 nan 8.190 nan 0.000 0.434 280 P HA 0.278 nan 4.420 nan 0.000 0.268 280 P C -0.951 176.343 177.300 -0.011 0.000 1.205 280 P CA 0.235 63.175 63.100 -0.266 0.000 0.771 280 P CB 0.792 32.203 31.700 -0.482 0.000 0.858 281 F N 0.432 120.403 119.950 0.034 0.000 2.824 281 F HA 0.505 5.032 4.527 0.000 0.000 0.330 281 F C 1.013 177.120 175.800 0.512 0.000 1.175 281 F CA -1.596 56.454 58.000 0.083 0.000 0.974 281 F CB -0.490 38.233 39.000 -0.461 0.000 1.430 281 F HN 0.536 nan 8.300 nan 0.000 0.507 282 H N 0.237 119.534 119.070 0.378 0.000 4.158 282 H HA -0.202 4.354 4.556 0.000 0.000 0.150 282 H C 1.227 176.713 175.328 0.263 0.000 0.823 282 H CA 1.948 58.090 56.048 0.157 0.000 1.252 282 H CB -1.495 28.302 29.762 0.059 0.000 0.889 282 H HN 0.914 nan 8.280 nan 0.000 0.437 283 H N 0.808 120.172 119.070 0.491 0.000 2.533 283 H HA 0.094 4.650 4.556 0.000 0.000 0.271 283 H C 1.231 176.775 175.328 0.361 0.000 1.000 283 H CA 0.860 57.151 56.048 0.406 0.000 1.149 283 H CB 0.036 30.113 29.762 0.525 0.000 1.375 283 H HN 0.574 nan 8.280 nan 0.000 0.582 284 D N 0.476 120.911 120.400 0.059 0.000 2.355 284 D HA -0.061 4.579 4.640 0.000 0.000 0.206 284 D C 1.804 178.045 176.300 -0.099 0.000 1.010 284 D CA -0.222 53.727 54.000 -0.084 0.000 0.875 284 D CB -0.210 40.398 40.800 -0.320 0.000 0.966 284 D HN 0.327 nan 8.370 nan 0.000 0.512 285 I N -0.513 119.971 120.570 -0.143 0.000 2.480 285 I HA 0.103 4.273 4.170 0.000 0.000 0.251 285 I C -0.002 175.939 176.117 -0.293 0.000 1.124 285 I CA 0.436 61.502 61.300 -0.391 0.000 1.444 285 I CB 0.240 37.792 38.000 -0.747 0.000 1.098 285 I HN -0.061 nan 8.210 nan 0.000 0.428 286 W N -0.718 120.672 121.300 0.150 0.000 2.532 286 W HA 0.530 5.191 4.660 0.000 0.000 0.321 286 W C 1.192 177.839 176.519 0.212 0.000 1.037 286 W CA -0.633 56.822 57.345 0.183 0.000 1.220 286 W CB 1.304 30.892 29.460 0.213 0.000 1.361 286 W HN -0.099 nan 8.180 nan 0.000 0.468 287 A N 2.563 125.659 122.820 0.460 0.000 1.917 287 A HA -0.297 4.023 4.320 0.000 0.000 0.219 287 A C 1.928 179.662 177.584 0.250 0.000 1.182 287 A CA 2.224 54.434 52.037 0.287 0.000 0.633 287 A CB -0.589 18.542 19.000 0.219 0.000 0.819 287 A HN 0.757 nan 8.150 nan 0.000 0.448 288 N N -1.299 117.564 118.700 0.272 0.000 2.550 288 N HA -0.029 4.711 4.740 0.000 0.000 0.186 288 N C 0.469 175.977 175.510 -0.004 0.000 1.110 288 N CA 0.716 53.833 53.050 0.111 0.000 0.912 288 N CB -0.486 38.020 38.487 0.030 0.000 0.968 288 N HN 0.486 nan 8.380 nan 0.000 0.448 289 F N 0.495 120.533 119.950 0.147 0.000 2.668 289 F HA 0.273 4.800 4.527 0.000 0.000 0.301 289 F C 0.937 176.800 175.800 0.104 0.000 1.106 289 F CA -0.823 57.247 58.000 0.117 0.000 1.289 289 F CB 0.189 39.294 39.000 0.175 0.000 1.006 289 F HN -0.050 nan 8.300 nan 0.000 0.535 290 Q N 2.637 122.574 119.800 0.229 0.000 2.368 290 Q HA -0.049 4.291 4.340 0.000 0.000 0.331 290 Q C -0.534 175.546 176.000 0.134 0.000 1.086 290 Q CA 0.693 56.603 55.803 0.179 0.000 1.031 290 Q CB 0.373 29.192 28.738 0.134 0.000 1.125 290 Q HN 0.652 nan 8.270 nan 0.000 0.389 291 N N 1.455 120.253 118.700 0.163 0.000 3.157 291 N HA 0.424 5.164 4.740 0.000 0.000 0.291 291 N C -1.931 173.705 175.510 0.210 0.000 1.515 291 N CA -0.910 52.219 53.050 0.130 0.000 0.807 291 N CB 1.161 39.664 38.487 0.027 0.000 1.672 291 N HN 0.329 nan 8.380 nan 0.000 0.592 292 D N -1.150 119.401 120.400 0.252 0.000 2.389 292 D HA 0.409 5.049 4.640 0.000 0.000 0.256 292 D C -2.194 174.304 176.300 0.329 0.000 1.239 292 D CA -2.145 52.001 54.000 0.243 0.000 0.925 292 D CB 1.506 42.401 40.800 0.158 0.000 1.145 292 D HN 0.283 nan 8.370 nan 0.000 0.542 293 P HA -0.028 nan 4.420 nan 0.000 0.230 293 P C 1.296 178.555 177.300 -0.069 0.000 1.158 293 P CA 0.378 63.578 63.100 0.166 0.000 0.769 293 P CB 0.237 32.051 31.700 0.189 0.000 0.807 294 R N 0.568 121.018 120.500 -0.084 0.000 2.241 294 R HA -0.124 4.216 4.340 0.000 0.000 0.224 294 R C 1.854 178.146 176.300 -0.013 0.000 1.101 294 R CA 1.012 57.023 56.100 -0.148 0.000 0.995 294 R CB -0.260 29.991 30.300 -0.083 0.000 0.870 294 R HN 0.237 nan 8.270 nan 0.000 0.463 295 E N 0.160 120.404 120.200 0.073 0.000 2.085 295 E HA -0.222 4.128 4.350 0.000 0.000 0.194 295 E C 1.883 178.557 176.600 0.123 0.000 0.994 295 E CA 1.526 57.997 56.400 0.119 0.000 0.801 295 E CB -0.101 29.712 29.700 0.188 0.000 0.743 295 E HN 0.400 nan 8.360 nan 0.000 0.453 296 I N 1.029 121.653 120.570 0.090 0.000 2.179 296 I HA -0.281 3.889 4.170 0.000 0.000 0.242 296 I C 2.660 178.942 176.117 0.274 0.000 1.088 296 I CA 1.256 62.637 61.300 0.135 0.000 1.357 296 I CB -0.257 37.773 38.000 0.049 0.000 1.051 296 I HN 0.125 nan 8.210 nan 0.000 0.409 297 E N 0.812 121.171 120.200 0.265 0.000 2.051 297 E HA -0.199 4.151 4.350 0.000 0.000 0.192 297 E C 2.341 179.141 176.600 0.333 0.000 0.991 297 E CA 1.530 58.121 56.400 0.318 0.000 0.799 297 E CB 0.139 29.880 29.700 0.069 0.000 0.748 297 E HN 0.257 nan 8.360 nan 0.000 0.449 298 V N 1.257 121.291 119.914 0.200 0.000 2.261 298 V HA -0.279 3.841 4.120 0.000 0.000 0.246 298 V C 2.476 178.682 176.094 0.188 0.000 1.047 298 V CA 1.605 64.005 62.300 0.167 0.000 1.015 298 V CB -0.442 31.444 31.823 0.105 0.000 0.642 298 V HN 0.340 nan 8.190 nan 0.000 0.446 299 L N -1.522 119.824 121.223 0.205 0.000 2.042 299 L HA -0.237 4.103 4.340 0.000 0.000 0.210 299 L C 2.330 179.367 176.870 0.278 0.000 1.076 299 L CA 2.320 57.282 54.840 0.204 0.000 0.749 299 L CB -0.605 41.580 42.059 0.210 0.000 0.893 299 L HN 0.566 nan 8.230 nan 0.000 0.432 300 W N 1.559 122.965 121.300 0.177 0.000 2.338 300 W HA -0.248 4.412 4.660 0.000 0.000 0.304 300 W C 2.204 178.800 176.519 0.128 0.000 1.212 300 W CA 2.127 59.604 57.345 0.220 0.000 1.264 300 W CB -0.377 29.204 29.460 0.202 0.000 1.142 300 W HN 0.126 nan 8.180 nan 0.000 0.512 301 N N -0.452 118.332 118.700 0.140 0.000 2.223 301 N HA -0.192 4.548 4.740 0.000 0.000 0.185 301 N C 1.855 177.270 175.510 -0.157 0.000 1.016 301 N CA 2.069 55.046 53.050 -0.122 0.000 0.863 301 N CB -0.385 38.152 38.487 0.084 0.000 0.983 301 N HN 0.184 nan 8.380 nan 0.000 0.429 302 M N -0.037 119.530 119.600 -0.056 0.000 2.319 302 M HA -0.036 4.444 4.480 0.000 0.000 0.265 302 M C 1.162 177.377 176.300 -0.142 0.000 1.068 302 M CA 1.274 56.530 55.300 -0.073 0.000 1.118 302 M CB 0.196 32.789 32.600 -0.011 0.000 1.395 302 M HN 0.047 nan 8.290 nan 0.000 0.435 303 K N -0.109 120.175 120.400 -0.194 0.000 2.380 303 K HA 0.067 4.388 4.320 0.000 0.000 0.198 303 K C 1.716 177.965 176.600 -0.586 0.000 1.070 303 K CA 0.037 56.131 56.287 -0.321 0.000 1.040 303 K CB 0.334 32.675 32.500 -0.266 0.000 0.903 303 K HN 0.277 nan 8.250 nan 0.000 0.549 304 K N 1.456 121.504 120.400 -0.588 0.000 2.097 304 K HA -0.171 4.149 4.320 0.000 0.000 0.205 304 K C 1.551 177.863 176.600 -0.481 0.000 1.050 304 K CA 1.738 57.623 56.287 -0.670 0.000 0.938 304 K CB -0.070 31.858 32.500 -0.952 0.000 0.718 304 K HN -0.000 nan 8.250 nan 0.000 0.442 305 D N 1.583 121.757 120.400 -0.376 0.000 2.091 305 D HA -0.178 4.462 4.640 0.000 0.000 0.199 305 D C 2.173 178.331 176.300 -0.236 0.000 0.980 305 D CA 0.903 54.748 54.000 -0.257 0.000 0.831 305 D CB 0.006 40.688 40.800 -0.197 0.000 0.987 305 D HN 0.254 nan 8.370 nan 0.000 0.460 306 R N 0.051 120.401 120.500 -0.250 0.000 2.105 306 R HA -0.062 4.278 4.340 0.000 0.000 0.239 306 R C 2.310 178.475 176.300 -0.225 0.000 1.135 306 R CA 0.962 56.939 56.100 -0.205 0.000 0.967 306 R CB -0.084 30.105 30.300 -0.186 0.000 0.861 306 R HN 0.255 nan 8.270 nan 0.000 0.442 307 L N 0.407 121.414 121.223 -0.359 0.000 2.607 307 L HA 0.140 4.480 4.340 0.000 0.000 0.228 307 L C 0.155 176.888 176.870 -0.228 0.000 1.123 307 L CA 0.114 54.745 54.840 -0.347 0.000 0.890 307 L CB 0.095 41.787 42.059 -0.611 0.000 1.103 307 L HN 0.280 nan 8.230 nan 0.000 0.468 308 Q N -1.026 118.639 119.800 -0.225 0.000 2.468 308 Q HA -0.237 4.103 4.340 0.000 0.000 0.289 308 Q C -0.774 175.219 176.000 -0.012 0.000 1.299 308 Q CA 0.363 56.099 55.803 -0.111 0.000 0.838 308 Q CB -1.956 26.749 28.738 -0.055 0.000 1.195 308 Q HN 0.278 nan 8.270 nan 0.000 0.456 309 Y N 1.002 121.184 120.300 -0.198 0.000 2.717 309 Y HA -0.086 4.464 4.550 0.000 0.000 0.330 309 Y C 1.651 177.390 175.900 -0.268 0.000 1.217 309 Y CA 0.355 58.269 58.100 -0.310 0.000 1.506 309 Y CB 0.455 38.511 38.460 -0.674 0.000 1.268 309 Y HN 0.231 nan 8.280 nan 0.000 0.561 310 Q N 3.508 123.326 119.800 0.029 0.000 2.282 310 Q HA 0.095 4.435 4.340 0.000 0.000 0.206 310 Q C -0.286 175.780 176.000 0.111 0.000 0.878 310 Q CA 0.080 55.928 55.803 0.074 0.000 0.944 310 Q CB 0.074 28.887 28.738 0.126 0.000 1.100 310 Q HN 0.572 nan 8.270 nan 0.000 0.509 311 F N -0.767 119.275 119.950 0.153 0.000 2.497 311 F HA 0.857 5.384 4.527 0.000 0.000 0.331 311 F C -0.419 175.488 175.800 0.179 0.000 1.060 311 F CA -1.858 56.186 58.000 0.073 0.000 0.989 311 F CB 0.883 39.839 39.000 -0.074 0.000 1.245 311 F HN -0.195 nan 8.300 nan 0.000 0.486 312 A N 1.803 124.707 122.820 0.140 0.000 2.414 312 A HA 0.816 5.136 4.320 0.000 0.000 0.306 312 A C -3.025 174.285 177.584 -0.456 0.000 1.054 312 A CA -1.979 49.870 52.037 -0.314 0.000 0.724 312 A CB 1.455 20.335 19.000 -0.201 0.000 1.267 312 A HN 0.607 nan 8.150 nan 0.000 0.418 313 P HA 0.470 nan 4.420 nan 0.000 0.277 313 P C -1.166 175.653 177.300 -0.802 0.000 1.240 313 P CA -0.107 62.514 63.100 -0.799 0.000 0.798 313 P CB 0.864 32.037 31.700 -0.878 0.000 0.979 314 F N 2.334 121.640 119.950 -1.073 0.000 2.539 314 F HA 0.527 5.054 4.527 0.000 0.000 0.318 314 F C -1.634 173.574 175.800 -0.987 0.000 1.135 314 F CA -1.167 56.304 58.000 -0.881 0.000 0.915 314 F CB 1.065 39.635 39.000 -0.716 0.000 1.176 314 F HN 0.056 nan 8.300 nan 0.000 0.440 315 F N 6.509 125.898 119.950 -0.935 0.000 2.361 315 F HA 0.300 4.827 4.527 0.000 0.000 0.364 315 F C -0.337 175.135 175.800 -0.546 0.000 1.117 315 F CA -0.615 57.073 58.000 -0.520 0.000 1.071 315 F CB 0.567 39.425 39.000 -0.237 0.000 1.188 315 F HN 0.480 nan 8.300 nan 0.000 0.464 316 W N 3.228 124.329 121.300 -0.331 0.000 2.365 316 W HA 0.532 5.192 4.660 0.000 0.000 0.410 316 W C -0.772 175.926 176.519 0.299 0.000 1.634 316 W CA -0.830 56.428 57.345 -0.145 0.000 1.761 316 W CB 1.143 30.579 29.460 -0.040 0.000 1.485 316 W HN 0.255 nan 8.180 nan 0.000 0.706 317 Q N 0.761 120.840 119.800 0.464 0.000 2.359 317 Q HA 0.288 4.629 4.340 0.000 0.000 0.274 317 Q C -1.038 174.929 176.000 -0.055 0.000 1.074 317 Q CA -1.021 54.949 55.803 0.277 0.000 0.810 317 Q CB 2.147 30.988 28.738 0.172 0.000 1.342 317 Q HN 0.150 nan 8.270 nan 0.000 0.427 318 V N 1.379 121.023 119.914 -0.450 0.000 2.540 318 V HA 0.221 4.341 4.120 0.000 0.000 0.297 318 V C 1.382 177.238 176.094 -0.396 0.000 1.024 318 V CA 2.053 63.816 62.300 -0.895 0.000 1.105 318 V CB 0.257 31.442 31.823 -1.064 0.000 0.938 318 V HN 1.099 nan 8.190 nan 0.000 0.482 319 G N 3.706 112.246 108.800 -0.434 0.000 2.195 319 G HA2 -0.150 3.810 3.960 0.000 0.000 0.246 319 G HA3 -0.150 3.810 3.960 0.000 0.000 0.246 319 G C 0.549 175.656 174.900 0.346 0.000 0.984 319 G CA -0.069 44.930 45.100 -0.167 0.000 0.633 319 G HN 1.327 nan 8.290 nan 0.000 0.525 320 G N -0.279 108.564 108.800 0.072 0.000 2.572 320 G HA2 0.526 4.486 3.960 0.000 0.000 0.261 320 G HA3 0.526 4.486 3.960 0.000 0.000 0.261 320 G C -0.117 174.907 174.900 0.206 0.000 1.197 320 G CA 0.286 45.414 45.100 0.046 0.000 0.870 320 G HN 0.498 nan 8.290 nan 0.000 0.548 321 K N -0.855 119.758 120.400 0.354 0.000 2.156 321 K HA 0.554 4.874 4.320 0.000 0.000 0.250 321 K C -1.864 174.921 176.600 0.308 0.000 0.955 321 K CA -0.831 55.476 56.287 0.033 0.000 0.855 321 K CB 1.463 33.938 32.500 -0.041 0.000 1.101 321 K HN 0.466 nan 8.250 nan 0.000 0.434 322 Y N 0.747 120.922 120.300 -0.208 0.000 2.441 322 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 322 Y C -1.556 174.024 175.900 -0.533 0.000 1.061 322 Y CA -0.425 57.375 58.100 -0.501 0.000 1.032 322 Y CB 2.215 40.063 38.460 -1.019 0.000 1.266 322 Y HN 0.537 nan 8.280 nan 0.000 0.441 323 T N 6.445 120.393 114.554 -1.009 0.000 2.809 323 T HA 0.304 4.654 4.350 0.000 0.000 0.284 323 T C -1.869 172.224 174.700 -1.012 0.000 0.992 323 T CA -0.440 61.168 62.100 -0.820 0.000 0.957 323 T CB 0.550 69.122 68.868 -0.493 0.000 0.942 323 T HN 0.492 nan 8.240 nan 0.000 0.439 324 Y N 5.826 125.497 120.300 -1.048 0.000 2.377 324 Y HA 0.463 5.013 4.550 0.000 0.000 0.339 324 Y C -2.014 173.660 175.900 -0.377 0.000 1.011 324 Y CA -2.524 55.121 58.100 -0.758 0.000 1.093 324 Y CB 2.275 40.322 38.460 -0.689 0.000 1.201 324 Y HN 0.359 nan 8.280 nan 0.000 0.455 325 P HA 0.027 nan 4.420 nan 0.000 0.257 325 P C 0.777 177.651 177.300 -0.709 0.000 1.281 325 P CA 0.686 62.979 63.100 -1.344 0.000 0.826 325 P CB 0.264 31.371 31.700 -0.989 0.000 1.237 326 T N 0.394 114.635 114.554 -0.522 0.000 2.699 326 T HA -0.136 4.214 4.350 0.000 0.000 0.268 326 T C 1.018 175.504 174.700 -0.356 0.000 1.036 326 T CA 1.761 63.642 62.100 -0.365 0.000 1.147 326 T CB -0.641 68.043 68.868 -0.306 0.000 0.862 326 T HN 0.178 nan 8.240 nan 0.000 0.446 327 D N 0.425 120.516 120.400 -0.515 0.000 2.328 327 D HA 0.121 4.761 4.640 0.000 0.000 0.226 327 D C 1.713 177.847 176.300 -0.277 0.000 1.066 327 D CA 0.125 53.860 54.000 -0.443 0.000 0.861 327 D CB -0.080 40.269 40.800 -0.751 0.000 0.912 327 D HN 0.351 nan 8.370 nan 0.000 0.521 328 K N 0.292 120.536 120.400 -0.260 0.000 2.160 328 K HA -0.101 4.219 4.320 0.000 0.000 0.206 328 K C 1.642 178.229 176.600 -0.022 0.000 1.047 328 K CA 1.184 57.416 56.287 -0.093 0.000 0.930 328 K CB -0.066 32.357 32.500 -0.128 0.000 0.720 328 K HN 0.080 nan 8.250 nan 0.000 0.450 329 G N 0.920 109.702 108.800 -0.030 0.000 3.440 329 G HA2 0.009 3.969 3.960 0.000 0.000 0.263 329 G HA3 0.009 3.969 3.960 0.000 0.000 0.263 329 G C -0.198 174.738 174.900 0.060 0.000 1.236 329 G CA -0.320 44.792 45.100 0.020 0.000 0.927 329 G HN -0.012 nan 8.290 nan 0.000 0.530 330 R N -0.133 120.421 120.500 0.090 0.000 2.599 330 R HA 0.674 5.014 4.340 0.000 0.000 0.295 330 R C 0.486 176.939 176.300 0.255 0.000 0.963 330 R CA -0.823 55.386 56.100 0.180 0.000 0.883 330 R CB 1.487 31.928 30.300 0.235 0.000 1.171 330 R HN 0.052 nan 8.270 nan 0.000 0.450 331 M N 1.633 121.343 119.600 0.184 0.000 2.740 331 M HA 0.281 4.761 4.480 0.000 0.000 0.253 331 M C -0.443 175.725 176.300 -0.220 0.000 1.341 331 M CA 0.346 55.643 55.300 -0.005 0.000 1.176 331 M CB 0.607 33.156 32.600 -0.086 0.000 1.310 331 M HN 0.489 nan 8.290 nan 0.000 0.531 332 H N 0.328 119.502 119.070 0.173 0.000 2.638 332 H HA 0.182 4.738 4.556 0.000 0.000 0.317 332 H C -1.708 173.708 175.328 0.147 0.000 1.006 332 H CA -0.669 55.450 56.048 0.119 0.000 1.222 332 H CB 0.511 30.342 29.762 0.117 0.000 1.419 332 H HN 0.220 nan 8.280 nan 0.000 0.489 333 Y N 2.890 123.209 120.300 0.032 0.000 2.497 333 Y HA 0.117 4.667 4.550 0.000 0.000 0.334 333 Y C 0.072 176.082 175.900 0.184 0.000 1.199 333 Y CA 0.072 58.292 58.100 0.199 0.000 1.425 333 Y CB 0.728 39.354 38.460 0.277 0.000 1.291 333 Y HN 0.544 nan 8.280 nan 0.000 0.562 334 Q N 4.578 124.059 119.800 -0.533 0.000 2.304 334 Q HA 0.285 4.625 4.340 0.000 0.000 0.270 334 Q C -1.411 174.255 176.000 -0.557 0.000 1.035 334 Q CA -0.654 54.956 55.803 -0.321 0.000 0.781 334 Q CB 0.637 29.324 28.738 -0.086 0.000 1.261 334 Q HN 0.735 nan 8.270 nan 0.000 0.444 335 H N 2.461 121.468 119.070 -0.105 0.000 2.929 335 H HA -0.030 4.526 4.556 0.000 0.000 0.358 335 H C -0.184 175.212 175.328 0.112 0.000 1.111 335 H CA 0.456 56.568 56.048 0.107 0.000 1.409 335 H CB 0.284 30.171 29.762 0.209 0.000 1.373 335 H HN 0.635 nan 8.280 nan 0.000 0.610 336 F N 2.054 122.116 119.950 0.185 0.000 2.623 336 F HA -0.082 4.445 4.527 0.000 0.000 0.383 336 F C 1.265 177.117 175.800 0.088 0.000 1.077 336 F CA 0.121 58.192 58.000 0.118 0.000 1.268 336 F CB 0.281 39.368 39.000 0.147 0.000 1.053 336 F HN 0.443 nan 8.300 nan 0.000 0.571 337 R N 3.645 123.897 120.500 -0.414 0.000 2.246 337 R HA 0.272 4.612 4.340 0.000 0.000 0.199 337 R C 1.159 177.124 176.300 -0.558 0.000 0.984 337 R CA 0.406 56.299 56.100 -0.345 0.000 1.015 337 R CB -0.480 29.745 30.300 -0.124 0.000 0.930 337 R HN 1.013 nan 8.270 nan 0.000 0.475 338 G N 0.630 108.528 108.800 -1.503 0.000 2.725 338 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 338 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 338 G C -0.090 174.564 174.900 -0.410 0.000 1.357 338 G CA -0.408 44.021 45.100 -1.118 0.000 0.866 338 G HN 0.290 nan 8.290 nan 0.000 0.548 339 F N -1.095 118.731 119.950 -0.206 0.000 3.091 339 F HA -0.249 4.278 4.527 0.000 0.000 0.288 339 F C 2.035 177.805 175.800 -0.050 0.000 0.907 339 F CA 1.539 59.467 58.000 -0.119 0.000 1.028 339 F CB -1.850 37.055 39.000 -0.157 0.000 1.022 339 F HN 0.615 nan 8.300 nan 0.000 0.665 340 Q N 0.651 120.527 119.800 0.125 0.000 2.181 340 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 340 Q C 1.618 177.689 176.000 0.119 0.000 0.980 340 Q CA 1.731 57.635 55.803 0.170 0.000 0.862 340 Q CB -0.190 28.692 28.738 0.240 0.000 0.905 340 Q HN 0.705 nan 8.270 nan 0.000 0.429 341 D N -0.111 120.344 120.400 0.092 0.000 2.434 341 D HA 0.030 4.670 4.640 0.000 0.000 0.232 341 D C 0.150 176.480 176.300 0.051 0.000 1.166 341 D CA -0.363 53.678 54.000 0.069 0.000 0.830 341 D CB -0.497 40.333 40.800 0.049 0.000 0.960 341 D HN 0.035 nan 8.370 nan 0.000 0.497 342 I N 0.407 121.004 120.570 0.046 0.000 2.826 342 I HA -0.025 4.145 4.170 0.000 0.000 0.295 342 I C 0.285 176.389 176.117 -0.023 0.000 1.213 342 I CA 0.346 61.593 61.300 -0.089 0.000 1.436 342 I CB -0.575 37.366 38.000 -0.099 0.000 1.348 342 I HN 0.188 nan 8.210 nan 0.000 0.570 343 F N 4.429 124.413 119.950 0.057 0.000 3.084 343 F HA -0.355 4.172 4.527 0.000 0.000 0.286 343 F C 1.732 177.555 175.800 0.038 0.000 0.855 343 F CA 1.118 59.141 58.000 0.038 0.000 1.091 343 F CB -1.406 37.609 39.000 0.025 0.000 1.177 343 F HN 0.639 nan 8.300 nan 0.000 0.542 344 K N 0.382 120.861 120.400 0.132 0.000 2.063 344 K HA -0.163 4.157 4.320 0.000 0.000 0.208 344 K C 0.836 177.500 176.600 0.107 0.000 1.048 344 K CA 1.852 58.199 56.287 0.100 0.000 0.928 344 K CB 0.102 32.640 32.500 0.063 0.000 0.713 344 K HN 0.373 nan 8.250 nan 0.000 0.442 345 N N 0.417 119.186 118.700 0.115 0.000 2.531 345 N HA 0.124 4.864 4.740 0.000 0.000 0.290 345 N C -0.936 174.679 175.510 0.175 0.000 1.257 345 N CA -0.565 52.551 53.050 0.111 0.000 0.863 345 N CB 1.218 39.749 38.487 0.074 0.000 1.320 345 N HN 0.005 nan 8.380 nan 0.000 0.538 346 E N 1.545 121.826 120.200 0.135 0.000 2.390 346 E HA 0.258 4.609 4.350 0.000 0.000 0.261 346 E C -1.747 174.957 176.600 0.173 0.000 1.076 346 E CA -1.075 55.417 56.400 0.153 0.000 0.905 346 E CB 0.178 29.923 29.700 0.075 0.000 0.984 346 E HN 0.383 nan 8.360 nan 0.000 0.427 347 P HA 0.093 nan 4.420 nan 0.000 0.274 347 P C -0.605 176.745 177.300 0.083 0.000 1.246 347 P CA -0.100 63.111 63.100 0.185 0.000 0.795 347 P CB 0.723 32.584 31.700 0.268 0.000 1.006 348 E N 1.204 121.431 120.200 0.044 0.000 2.546 348 E HA 0.391 4.742 4.350 0.000 0.000 0.227 348 E C -1.076 175.497 176.600 -0.046 0.000 1.009 348 E CA -0.320 56.082 56.400 0.002 0.000 0.813 348 E CB -0.183 29.516 29.700 -0.002 0.000 1.269 348 E HN 0.352 nan 8.360 nan 0.000 0.432 349 L N 3.162 124.347 121.223 -0.063 0.000 2.350 349 L HA 0.471 4.811 4.340 0.000 0.000 0.260 349 L C -1.683 175.098 176.870 -0.148 0.000 1.015 349 L CA -2.145 52.590 54.840 -0.175 0.000 0.821 349 L CB 1.778 43.750 42.059 -0.146 0.000 1.370 349 L HN 0.303 nan 8.230 nan 0.000 0.416 350 P HA -0.045 nan 4.420 nan 0.000 0.225 350 P C -1.261 176.158 177.300 0.198 0.000 1.148 350 P CA 1.109 64.198 63.100 -0.018 0.000 0.779 350 P CB 0.007 31.703 31.700 -0.008 0.000 0.780 351 Y N -5.953 114.349 120.300 0.003 0.000 2.662 351 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 351 Y C 0.968 176.918 175.900 0.084 0.000 1.185 351 Y CA -1.489 56.638 58.100 0.045 0.000 1.074 351 Y CB 0.195 38.689 38.460 0.057 0.000 1.330 351 Y HN -0.495 nan 8.280 nan 0.000 0.458 352 K N 2.001 122.463 120.400 0.104 0.000 2.063 352 K HA 0.034 4.354 4.320 0.000 0.000 0.208 352 K C 1.493 178.078 176.600 -0.025 0.000 1.048 352 K CA 2.190 58.490 56.287 0.021 0.000 0.928 352 K CB -0.608 31.915 32.500 0.038 0.000 0.713 352 K HN 0.859 nan 8.250 nan 0.000 0.442 353 A N -0.585 122.260 122.820 0.041 0.000 2.370 353 A HA 0.140 4.460 4.320 0.000 0.000 0.238 353 A C 1.413 178.909 177.584 -0.147 0.000 1.289 353 A CA -0.262 51.793 52.037 0.030 0.000 0.885 353 A CB -0.912 18.190 19.000 0.170 0.000 0.961 353 A HN 0.423 nan 8.150 nan 0.000 0.499 354 F N 0.279 119.769 119.950 -0.767 0.000 2.126 354 F HA 0.036 4.563 4.527 0.000 0.000 0.299 354 F C 0.539 176.185 175.800 -0.257 0.000 1.096 354 F CA 1.600 59.122 58.000 -0.797 0.000 1.255 354 F CB 0.002 38.529 39.000 -0.789 0.000 0.997 354 F HN 0.172 nan 8.300 nan 0.000 0.479 355 L N 0.000 121.071 121.223 -0.253 0.000 2.949 355 L HA 0.000 4.340 4.340 0.000 0.000 0.249 355 L CA 0.000 54.711 54.840 -0.215 0.000 0.813 355 L CB 0.000 41.973 42.059 -0.143 0.000 0.961 355 L HN 0.000 nan 8.230 nan 0.000 0.502