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 3cis_1_C DATA FIRST_RESID 6 DATA SEQUENCE SSLGIIVGID DSPAAQVAVR WAARDAELRK IPLTLVHAVS PEVATWLEVP DATA SEQUENCE LPPGVLRWQQ DHGRHLIDDA LKVVEQASLR AGPPTVHSEI VPAAAVPTLV DATA SEQUENCE DMSKDAVLMV VGCLGSGRWP GRLLGSVSSG LLRHAHCPVV IIHDEDSVMP DATA SEQUENCE HPQQAPVLVG VDGSSASELA TAIAFDEASR RNVDLVALHA WSDVDVSEWP DATA SEQUENCE GIDWPATQSM AEQVLAERLA GWQERYPNVA ITRVVVRDQP ARQLVQRSEE DATA SEQUENCE AQLVVVGSRG RGGYAGMLVG SVGETVAQLA RTPVIVARES 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.611 174.600 0.018 0.000 1.055 6 S CA 0.000 58.215 58.200 0.024 0.000 1.107 6 S CB 0.000 63.211 63.200 0.018 0.000 0.593 7 S N 1.030 116.736 115.700 0.010 0.000 2.399 7 S HA 0.053 4.523 4.470 0.000 0.000 0.231 7 S C 1.709 176.309 174.600 0.000 0.000 1.022 7 S CA 1.586 59.786 58.200 0.000 0.000 0.983 7 S CB -0.643 62.552 63.200 -0.009 0.000 0.803 7 S HN 0.600 nan 8.310 nan 0.000 0.480 8 L N 1.243 122.473 121.223 0.013 0.000 2.478 8 L HA 0.202 4.542 4.340 0.000 0.000 0.223 8 L C 2.101 178.991 176.870 0.033 0.000 1.140 8 L CA 0.312 55.166 54.840 0.023 0.000 0.842 8 L CB -1.421 40.660 42.059 0.036 0.000 0.953 8 L HN 0.684 nan 8.230 nan 0.000 0.452 9 G N 1.104 109.922 108.800 0.030 0.000 2.596 9 G HA2 -0.344 3.616 3.960 0.000 0.000 0.304 9 G HA3 -0.344 3.616 3.960 0.000 0.000 0.304 9 G C 0.128 175.059 174.900 0.051 0.000 1.189 9 G CA 0.006 45.128 45.100 0.036 0.000 0.986 9 G HN 0.143 nan 8.290 nan 0.000 0.548 10 I N 1.735 122.338 120.570 0.056 0.000 2.304 10 I HA 0.404 4.574 4.170 0.000 0.000 0.291 10 I C 0.346 176.510 176.117 0.078 0.000 1.018 10 I CA -0.307 61.040 61.300 0.078 0.000 1.260 10 I CB 1.020 39.073 38.000 0.089 0.000 1.390 10 I HN 0.258 nan 8.210 nan 0.000 0.475 11 I N 7.023 127.640 120.570 0.078 0.000 2.353 11 I HA 0.331 4.501 4.170 0.000 0.000 0.293 11 I C -0.289 175.872 176.117 0.072 0.000 0.992 11 I CA -0.596 60.746 61.300 0.070 0.000 1.268 11 I CB 1.978 40.014 38.000 0.060 0.000 1.387 11 I HN 0.263 nan 8.210 nan 0.000 0.478 12 V N 6.018 125.972 119.914 0.066 0.000 2.531 12 V HA 0.680 4.800 4.120 0.000 0.000 0.301 12 V C 0.183 176.306 176.094 0.048 0.000 1.034 12 V CA -0.265 62.072 62.300 0.061 0.000 0.865 12 V CB 1.685 33.553 31.823 0.075 0.000 0.995 12 V HN 0.833 nan 8.190 nan 0.000 0.424 13 G N 7.259 116.083 108.800 0.039 0.000 2.370 13 G HA2 0.530 4.490 3.960 0.000 0.000 0.272 13 G HA3 0.530 4.490 3.960 0.000 0.000 0.272 13 G C -0.573 174.360 174.900 0.056 0.000 1.208 13 G CA -0.410 44.716 45.100 0.043 0.000 0.856 13 G HN 0.573 nan 8.290 nan 0.000 0.500 14 I N 2.823 123.445 120.570 0.088 0.000 2.412 14 I HA 0.458 4.628 4.170 0.000 0.000 0.296 14 I C -0.437 175.788 176.117 0.180 0.000 0.987 14 I CA -0.772 60.582 61.300 0.089 0.000 1.180 14 I CB 1.528 39.554 38.000 0.044 0.000 1.340 14 I HN 0.687 nan 8.210 nan 0.000 0.455 15 D N 3.640 124.105 120.400 0.108 0.000 2.677 15 D HA 0.148 4.788 4.640 0.000 0.000 0.298 15 D C -1.052 175.282 176.300 0.057 0.000 1.250 15 D CA -0.466 53.617 54.000 0.138 0.000 0.888 15 D CB 1.120 42.027 40.800 0.178 0.000 1.397 15 D HN 0.241 nan 8.370 nan 0.000 0.461 16 D N -0.107 120.353 120.400 0.099 0.000 2.483 16 D HA 0.392 5.032 4.640 0.000 0.000 0.220 16 D C -1.026 175.324 176.300 0.083 0.000 1.173 16 D CA 0.149 54.200 54.000 0.085 0.000 0.964 16 D CB -0.616 40.294 40.800 0.183 0.000 1.046 16 D HN 0.535 nan 8.370 nan 0.000 0.517 17 S N 2.028 117.761 115.700 0.054 0.000 2.543 17 S HA 0.420 4.890 4.470 0.000 0.000 0.274 17 S C -2.410 172.211 174.600 0.034 0.000 1.149 17 S CA -1.063 57.167 58.200 0.050 0.000 0.866 17 S CB 1.768 65.000 63.200 0.053 0.000 1.111 17 S HN -0.032 nan 8.310 nan 0.000 0.457 18 P HA -0.059 nan 4.420 nan 0.000 0.215 18 P C 1.718 179.033 177.300 0.024 0.000 1.157 18 P CA 2.311 65.428 63.100 0.028 0.000 0.874 18 P CB -0.191 31.528 31.700 0.030 0.000 0.790 19 A N -0.002 122.830 122.820 0.020 0.000 1.902 19 A HA -0.139 4.181 4.320 0.000 0.000 0.217 19 A C 2.353 179.937 177.584 -0.001 0.000 1.181 19 A CA 2.227 54.266 52.037 0.003 0.000 0.623 19 A CB -1.636 17.355 19.000 -0.014 0.000 0.818 19 A HN 0.204 nan 8.150 nan 0.000 0.443 20 A N -0.971 121.855 122.820 0.009 0.000 1.972 20 A HA -0.217 4.103 4.320 0.000 0.000 0.219 20 A C 2.177 179.773 177.584 0.019 0.000 1.169 20 A CA 1.792 53.837 52.037 0.014 0.000 0.635 20 A CB -0.512 18.503 19.000 0.025 0.000 0.810 20 A HN 0.691 nan 8.150 nan 0.000 0.446 21 Q N -0.421 119.391 119.800 0.019 0.000 2.046 21 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 21 Q C 2.041 178.062 176.000 0.036 0.000 0.975 21 Q CA 1.902 57.718 55.803 0.021 0.000 0.836 21 Q CB -0.224 28.524 28.738 0.017 0.000 0.896 21 Q HN 0.556 nan 8.270 nan 0.000 0.428 22 V N 0.128 120.066 119.914 0.040 0.000 2.809 22 V HA -0.070 4.050 4.120 0.000 0.000 0.256 22 V C 1.962 178.110 176.094 0.091 0.000 1.080 22 V CA 1.710 64.048 62.300 0.063 0.000 1.102 22 V CB -0.525 31.333 31.823 0.059 0.000 0.705 22 V HN 0.442 nan 8.190 nan 0.000 0.475 23 A N 0.001 122.854 122.820 0.056 0.000 1.933 23 A HA -0.116 4.204 4.320 0.000 0.000 0.218 23 A C 2.347 180.010 177.584 0.131 0.000 1.175 23 A CA 2.239 54.317 52.037 0.068 0.000 0.628 23 A CB -0.820 18.185 19.000 0.008 0.000 0.814 23 A HN 0.505 nan 8.150 nan 0.000 0.444 24 V N 0.155 120.122 119.914 0.089 0.000 2.358 24 V HA -0.262 3.858 4.120 0.000 0.000 0.246 24 V C 2.626 178.773 176.094 0.088 0.000 1.047 24 V CA 2.122 64.470 62.300 0.080 0.000 1.035 24 V CB -0.836 31.012 31.823 0.042 0.000 0.658 24 V HN 0.537 nan 8.190 nan 0.000 0.452 25 R N -1.316 119.238 120.500 0.090 0.000 2.080 25 R HA -0.253 4.087 4.340 0.000 0.000 0.236 25 R C 2.150 178.509 176.300 0.100 0.000 1.137 25 R CA 2.277 58.422 56.100 0.075 0.000 0.943 25 R CB -0.586 29.760 30.300 0.076 0.000 0.846 25 R HN 0.634 nan 8.270 nan 0.000 0.431 26 W N 1.346 122.642 121.300 -0.007 0.000 2.355 26 W HA -0.195 4.465 4.660 0.000 0.000 0.309 26 W C 2.428 178.942 176.519 -0.008 0.000 1.206 26 W CA 2.042 59.383 57.345 -0.007 0.000 1.284 26 W CB -0.260 29.194 29.460 -0.010 0.000 1.145 26 W HN 0.143 nan 8.180 nan 0.000 0.502 27 A N 0.492 123.532 122.820 0.367 0.000 1.902 27 A HA -0.116 4.204 4.320 0.000 0.000 0.217 27 A C 2.034 179.618 177.584 0.001 0.000 1.181 27 A CA 2.544 54.721 52.037 0.233 0.000 0.623 27 A CB -1.539 17.596 19.000 0.224 0.000 0.818 27 A HN 0.404 nan 8.150 nan 0.000 0.443 28 A N -0.301 122.515 122.820 -0.008 0.000 1.858 28 A HA -0.175 4.145 4.320 0.000 0.000 0.216 28 A C 2.244 179.753 177.584 -0.124 0.000 1.190 28 A CA 1.526 53.533 52.037 -0.050 0.000 0.617 28 A CB -0.506 18.476 19.000 -0.030 0.000 0.827 28 A HN 0.426 nan 8.150 nan 0.000 0.443 29 R N -0.280 120.106 120.500 -0.189 0.000 2.096 29 R HA -0.191 4.149 4.340 0.000 0.000 0.240 29 R C 1.854 177.958 176.300 -0.327 0.000 1.139 29 R CA 1.955 57.897 56.100 -0.263 0.000 0.952 29 R CB -1.010 29.097 30.300 -0.322 0.000 0.854 29 R HN 0.711 nan 8.270 nan 0.000 0.436 30 D N -0.007 120.100 120.400 -0.490 0.000 2.117 30 D HA -0.057 4.583 4.640 0.000 0.000 0.198 30 D C 1.792 177.959 176.300 -0.220 0.000 0.982 30 D CA 1.371 55.082 54.000 -0.481 0.000 0.828 30 D CB 0.026 40.354 40.800 -0.787 0.000 0.967 30 D HN 0.240 nan 8.370 nan 0.000 0.464 31 A N 0.349 123.082 122.820 -0.146 0.000 1.933 31 A HA -0.214 4.106 4.320 0.000 0.000 0.218 31 A C 2.096 179.638 177.584 -0.070 0.000 1.175 31 A CA 1.753 53.749 52.037 -0.068 0.000 0.628 31 A CB -0.693 18.288 19.000 -0.031 0.000 0.814 31 A HN 0.383 nan 8.150 nan 0.000 0.444 32 E N -0.651 119.493 120.200 -0.094 0.000 2.047 32 E HA -0.192 4.159 4.350 0.000 0.000 0.191 32 E C 1.915 178.466 176.600 -0.081 0.000 0.987 32 E CA 1.253 57.603 56.400 -0.083 0.000 0.799 32 E CB -0.206 29.434 29.700 -0.100 0.000 0.752 32 E HN 0.396 nan 8.360 nan 0.000 0.449 33 L N 1.422 122.579 121.223 -0.110 0.000 2.012 33 L HA -0.160 4.180 4.340 0.000 0.000 0.210 33 L C 2.203 179.040 176.870 -0.054 0.000 1.073 33 L CA 1.858 56.644 54.840 -0.090 0.000 0.748 33 L CB -0.249 41.735 42.059 -0.125 0.000 0.891 33 L HN 0.035 nan 8.230 nan 0.000 0.431 34 R N -0.545 119.923 120.500 -0.053 0.000 2.299 34 R HA 0.030 4.370 4.340 0.000 0.000 0.197 34 R C -0.011 176.282 176.300 -0.012 0.000 0.971 34 R CA -0.102 55.986 56.100 -0.020 0.000 1.030 34 R CB 0.039 30.332 30.300 -0.012 0.000 0.932 34 R HN 0.049 nan 8.270 nan 0.000 0.477 35 K N 1.167 121.553 120.400 -0.023 0.000 3.419 35 K HA -0.173 4.147 4.320 0.000 0.000 0.272 35 K C -0.394 176.201 176.600 -0.008 0.000 0.973 35 K CA 1.000 57.277 56.287 -0.017 0.000 0.749 35 K CB -1.915 30.579 32.500 -0.011 0.000 1.403 35 K HN 0.522 nan 8.250 nan 0.000 0.456 36 I N -4.159 116.406 120.570 -0.009 0.000 3.042 36 I HA 0.608 4.778 4.170 0.000 0.000 0.310 36 I C -2.503 173.615 176.117 0.001 0.000 1.117 36 I CA -3.155 58.145 61.300 0.000 0.000 1.003 36 I CB 2.452 40.458 38.000 0.010 0.000 1.228 36 I HN -0.260 nan 8.210 nan 0.000 0.443 37 P HA 0.100 nan 4.420 nan 0.000 0.265 37 P C -0.941 176.374 177.300 0.025 0.000 1.187 37 P CA 0.035 63.142 63.100 0.011 0.000 0.766 37 P CB 0.438 32.141 31.700 0.004 0.000 0.820 38 L N 3.697 124.940 121.223 0.034 0.000 2.307 38 L HA 0.522 4.862 4.340 0.000 0.000 0.284 38 L C -0.525 176.389 176.870 0.074 0.000 1.023 38 L CA 0.340 55.208 54.840 0.046 0.000 0.810 38 L CB 1.317 43.396 42.059 0.033 0.000 1.231 38 L HN 0.228 nan 8.230 nan 0.000 0.423 39 T N 6.130 120.730 114.554 0.077 0.000 2.833 39 T HA 0.536 4.886 4.350 0.000 0.000 0.297 39 T C -0.625 174.113 174.700 0.064 0.000 1.015 39 T CA -0.305 61.852 62.100 0.096 0.000 0.963 39 T CB 0.664 69.596 68.868 0.106 0.000 0.955 39 T HN 0.274 nan 8.240 nan 0.000 0.449 40 L N 3.806 125.053 121.223 0.040 0.000 2.305 40 L HA 0.612 4.953 4.340 0.000 0.000 0.281 40 L C -0.176 176.705 176.870 0.017 0.000 1.085 40 L CA -0.318 54.536 54.840 0.024 0.000 0.813 40 L CB 1.145 43.206 42.059 0.002 0.000 1.157 40 L HN 0.361 nan 8.230 nan 0.000 0.436 41 V N 2.208 122.144 119.914 0.037 0.000 2.577 41 V HA 0.369 4.489 4.120 0.000 0.000 0.303 41 V C -1.101 175.043 176.094 0.083 0.000 1.042 41 V CA -0.718 61.607 62.300 0.041 0.000 0.872 41 V CB 1.688 33.529 31.823 0.031 0.000 0.998 41 V HN 0.770 nan 8.190 nan 0.000 0.423 42 H N 3.372 122.425 119.070 -0.028 0.000 2.547 42 H HA 0.799 5.355 4.556 0.000 0.000 0.342 42 H C -0.281 175.039 175.328 -0.014 0.000 1.048 42 H CA 0.022 56.055 56.048 -0.024 0.000 1.204 42 H CB 1.699 31.431 29.762 -0.049 0.000 1.493 42 H HN 0.884 nan 8.280 nan 0.000 0.511 43 A N 4.819 127.347 122.820 -0.486 0.000 2.288 43 A HA 0.564 4.884 4.320 0.000 0.000 0.320 43 A C -0.797 176.519 177.584 -0.446 0.000 1.217 43 A CA -0.378 51.456 52.037 -0.339 0.000 0.840 43 A CB 0.307 19.207 19.000 -0.166 0.000 1.179 43 A HN 0.717 nan 8.150 nan 0.000 0.504 44 V N 1.097 120.862 119.914 -0.248 0.000 2.448 44 V HA 0.723 4.843 4.120 0.000 0.000 0.295 44 V C 0.159 176.228 176.094 -0.042 0.000 1.025 44 V CA -0.457 61.775 62.300 -0.114 0.000 0.859 44 V CB 1.234 33.056 31.823 -0.001 0.000 0.988 44 V HN 0.830 nan 8.190 nan 0.000 0.431 45 S N 6.332 122.022 115.700 -0.016 0.000 2.422 45 S HA 0.458 4.928 4.470 0.000 0.000 0.283 45 S C -0.790 173.823 174.600 0.021 0.000 1.163 45 S CA -0.995 57.204 58.200 -0.001 0.000 1.054 45 S CB 0.984 64.184 63.200 0.001 0.000 0.967 45 S HN 0.875 nan 8.310 nan 0.000 0.499 46 P HA 0.045 nan 4.420 nan 0.000 0.236 46 P C 0.105 177.422 177.300 0.028 0.000 1.177 46 P CA 0.418 63.536 63.100 0.031 0.000 0.773 46 P CB 0.198 31.912 31.700 0.024 0.000 0.878 47 E N 0.206 120.419 120.200 0.021 0.000 2.202 47 E HA 0.393 4.743 4.350 0.000 0.000 0.272 47 E C -1.243 175.365 176.600 0.014 0.000 0.951 47 E CA -0.830 55.581 56.400 0.018 0.000 0.813 47 E CB 1.918 31.627 29.700 0.015 0.000 1.151 47 E HN -0.300 nan 8.360 nan 0.000 0.398 48 V N 3.572 123.493 119.914 0.011 0.000 2.315 48 V HA 0.297 4.417 4.120 0.000 0.000 0.265 48 V C -0.061 176.034 176.094 0.001 0.000 1.019 48 V CA -0.647 61.654 62.300 0.002 0.000 0.824 48 V CB 0.681 32.502 31.823 -0.004 0.000 1.072 48 V HN 0.814 nan 8.190 nan 0.000 0.448 49 A N 2.956 125.778 122.820 0.003 0.000 2.563 49 A HA 0.383 4.703 4.320 0.000 0.000 0.256 49 A C 0.569 178.154 177.584 0.002 0.000 1.056 49 A CA 1.210 53.255 52.037 0.013 0.000 0.775 49 A CB 0.023 19.033 19.000 0.016 0.000 0.973 49 A HN 0.719 nan 8.150 nan 0.000 0.516 50 T N 1.889 116.463 114.554 0.033 0.000 2.901 50 T HA 0.451 4.801 4.350 0.000 0.000 0.293 50 T C 0.512 175.314 174.700 0.170 0.000 1.084 50 T CA -0.497 61.624 62.100 0.035 0.000 1.008 50 T CB 0.400 69.283 68.868 0.024 0.000 1.170 50 T HN 0.576 nan 8.240 nan 0.000 0.509 51 W N 1.589 122.886 121.300 -0.004 0.000 2.402 51 W HA 0.080 4.740 4.660 0.000 0.000 0.286 51 W C 1.662 178.179 176.519 -0.004 0.000 1.221 51 W CA 0.241 57.583 57.345 -0.004 0.000 1.257 51 W CB -0.815 28.642 29.460 -0.005 0.000 1.120 51 W HN 0.486 nan 8.180 nan 0.000 0.551 52 L N 0.213 121.566 121.223 0.217 0.000 2.478 52 L HA -0.052 4.288 4.340 0.000 0.000 0.223 52 L C 0.924 177.842 176.870 0.080 0.000 1.140 52 L CA 0.850 55.759 54.840 0.116 0.000 0.842 52 L CB -1.295 40.815 42.059 0.085 0.000 0.953 52 L HN 0.036 nan 8.230 nan 0.000 0.452 53 E N -0.940 119.314 120.200 0.091 0.000 2.440 53 E HA -0.197 4.153 4.350 0.000 0.000 0.246 53 E C -0.485 176.140 176.600 0.042 0.000 1.165 53 E CA -0.001 56.437 56.400 0.063 0.000 0.726 53 E CB -1.341 28.392 29.700 0.054 0.000 1.271 53 E HN 0.157 nan 8.360 nan 0.000 0.397 54 V N 0.992 120.929 119.914 0.039 0.000 2.394 54 V HA 0.295 4.415 4.120 0.000 0.000 0.282 54 V C -1.353 174.754 176.094 0.021 0.000 1.031 54 V CA -1.444 60.872 62.300 0.026 0.000 0.881 54 V CB 1.221 33.058 31.823 0.022 0.000 0.982 54 V HN 0.076 nan 8.190 nan 0.000 0.451 55 P HA 0.223 nan 4.420 nan 0.000 0.271 55 P C -0.705 176.604 177.300 0.014 0.000 1.244 55 P CA -0.565 62.546 63.100 0.017 0.000 0.793 55 P CB 0.347 32.057 31.700 0.017 0.000 0.984 56 L N 1.679 122.911 121.223 0.016 0.000 2.426 56 L HA 0.273 4.613 4.340 0.000 0.000 0.271 56 L C -1.900 174.979 176.870 0.015 0.000 1.169 56 L CA -1.174 53.674 54.840 0.014 0.000 0.836 56 L CB -1.131 40.942 42.059 0.023 0.000 1.112 56 L HN 0.304 nan 8.230 nan 0.000 0.465 57 P HA 0.037 nan 4.420 nan 0.000 0.262 57 P C -2.017 175.297 177.300 0.023 0.000 1.182 57 P CA -0.780 62.326 63.100 0.009 0.000 0.761 57 P CB 0.048 31.746 31.700 -0.003 0.000 0.795 58 P HA -0.135 nan 4.420 nan 0.000 0.221 58 P C 1.451 178.781 177.300 0.050 0.000 1.145 58 P CA 1.509 64.630 63.100 0.035 0.000 0.795 58 P CB -0.117 31.599 31.700 0.028 0.000 0.775 59 G N -0.493 108.335 108.800 0.047 0.000 2.403 59 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 59 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 59 G C 1.595 176.558 174.900 0.106 0.000 1.154 59 G CA 0.287 45.426 45.100 0.065 0.000 0.784 59 G HN 0.150 nan 8.290 nan 0.000 0.538 60 V N 0.634 120.592 119.914 0.074 0.000 2.407 60 V HA -0.070 4.050 4.120 0.000 0.000 0.248 60 V C 2.746 178.961 176.094 0.201 0.000 1.055 60 V CA 1.292 63.653 62.300 0.103 0.000 1.049 60 V CB -0.253 31.578 31.823 0.014 0.000 0.662 60 V HN 0.347 nan 8.190 nan 0.000 0.455 61 L N -0.657 120.645 121.223 0.130 0.000 2.191 61 L HA -0.149 4.191 4.340 0.000 0.000 0.212 61 L C 2.671 179.615 176.870 0.122 0.000 1.103 61 L CA 1.573 56.483 54.840 0.117 0.000 0.769 61 L CB -0.181 41.920 42.059 0.071 0.000 0.908 61 L HN 0.244 nan 8.230 nan 0.000 0.438 62 R N -2.153 118.425 120.500 0.130 0.000 2.140 62 R HA -0.143 4.197 4.340 0.000 0.000 0.213 62 R C 1.908 178.284 176.300 0.127 0.000 1.059 62 R CA 1.140 57.300 56.100 0.099 0.000 1.000 62 R CB -0.344 30.006 30.300 0.082 0.000 0.910 62 R HN 0.436 nan 8.270 nan 0.000 0.455 63 W N 3.077 124.387 121.300 0.017 0.000 2.363 63 W HA -0.221 4.439 4.660 0.000 0.000 0.296 63 W C 2.034 178.583 176.519 0.049 0.000 1.212 63 W CA 1.758 59.118 57.345 0.026 0.000 1.260 63 W CB 0.119 29.589 29.460 0.017 0.000 1.131 63 W HN 0.079 nan 8.180 nan 0.000 0.530 64 Q N -0.915 118.988 119.800 0.172 0.000 2.245 64 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 64 Q C 1.870 177.830 176.000 -0.066 0.000 0.955 64 Q CA 0.838 56.628 55.803 -0.022 0.000 0.870 64 Q CB -0.703 28.186 28.738 0.252 0.000 0.945 64 Q HN 0.304 nan 8.270 nan 0.000 0.461 65 Q N 1.191 120.967 119.800 -0.040 0.000 2.123 65 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 65 Q C 1.361 177.252 176.000 -0.181 0.000 0.966 65 Q CA 1.636 57.399 55.803 -0.068 0.000 0.845 65 Q CB -0.149 28.569 28.738 -0.033 0.000 0.907 65 Q HN 0.485 nan 8.270 nan 0.000 0.439 66 D N -0.260 119.992 120.400 -0.247 0.000 2.144 66 D HA -0.164 4.476 4.640 0.000 0.000 0.200 66 D C 1.847 177.778 176.300 -0.614 0.000 0.978 66 D CA 1.108 54.864 54.000 -0.407 0.000 0.833 66 D CB 0.004 40.619 40.800 -0.309 0.000 0.961 66 D HN 0.302 nan 8.370 nan 0.000 0.470 67 H N -0.835 117.838 119.070 -0.661 0.000 2.389 67 H HA 0.057 4.613 4.556 0.000 0.000 0.299 67 H C 1.980 177.048 175.328 -0.434 0.000 1.081 67 H CA 2.169 57.857 56.048 -0.599 0.000 1.345 67 H CB -0.422 28.799 29.762 -0.901 0.000 1.393 67 H HN 0.167 nan 8.280 nan 0.000 0.520 68 G N -0.077 108.478 108.800 -0.409 0.000 2.448 68 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 68 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 68 G C 1.824 176.511 174.900 -0.354 0.000 1.135 68 G CA 0.243 45.085 45.100 -0.429 0.000 0.784 68 G HN 0.321 nan 8.290 nan 0.000 0.543 69 R N -0.486 119.809 120.500 -0.341 0.000 2.075 69 R HA -0.035 4.305 4.340 0.000 0.000 0.232 69 R C 2.254 178.407 176.300 -0.245 0.000 1.126 69 R CA 1.300 57.229 56.100 -0.284 0.000 0.963 69 R CB -0.336 29.776 30.300 -0.314 0.000 0.858 69 R HN 0.572 nan 8.270 nan 0.000 0.435 70 H N -0.398 118.526 119.070 -0.243 0.000 2.357 70 H HA -0.127 4.429 4.556 0.000 0.000 0.301 70 H C 1.945 177.119 175.328 -0.257 0.000 1.082 70 H CA 0.941 56.855 56.048 -0.225 0.000 1.342 70 H CB 0.157 29.786 29.762 -0.222 0.000 1.389 70 H HN 0.036 nan 8.280 nan 0.000 0.511 71 L N 0.602 121.658 121.223 -0.278 0.000 1.989 71 L HA -0.217 4.123 4.340 0.000 0.000 0.211 71 L C 2.153 178.912 176.870 -0.185 0.000 1.071 71 L CA 1.344 56.003 54.840 -0.302 0.000 0.749 71 L CB -0.661 41.084 42.059 -0.523 0.000 0.890 71 L HN 0.354 nan 8.230 nan 0.000 0.431 72 I N -0.408 120.055 120.570 -0.178 0.000 2.163 72 I HA -0.301 3.869 4.170 0.000 0.000 0.243 72 I C 2.243 178.313 176.117 -0.077 0.000 1.085 72 I CA 1.341 62.574 61.300 -0.112 0.000 1.347 72 I CB -1.405 36.531 38.000 -0.106 0.000 1.044 72 I HN 0.298 nan 8.210 nan 0.000 0.408 73 D N 1.047 121.406 120.400 -0.068 0.000 2.116 73 D HA -0.205 4.435 4.640 0.000 0.000 0.193 73 D C 1.849 178.126 176.300 -0.038 0.000 0.998 73 D CA 1.452 55.429 54.000 -0.039 0.000 0.836 73 D CB -0.292 40.502 40.800 -0.009 0.000 0.951 73 D HN 0.291 nan 8.370 nan 0.000 0.449 74 D N -0.018 120.354 120.400 -0.048 0.000 2.097 74 D HA -0.077 4.563 4.640 0.000 0.000 0.195 74 D C 1.986 178.264 176.300 -0.037 0.000 0.989 74 D CA 1.401 55.375 54.000 -0.044 0.000 0.827 74 D CB -0.318 40.449 40.800 -0.054 0.000 0.966 74 D HN 0.150 nan 8.370 nan 0.000 0.456 75 A N 0.387 123.180 122.820 -0.045 0.000 1.930 75 A HA -0.099 4.221 4.320 0.000 0.000 0.217 75 A C 2.381 179.953 177.584 -0.021 0.000 1.175 75 A CA 0.800 52.819 52.037 -0.030 0.000 0.627 75 A CB -0.723 18.256 19.000 -0.035 0.000 0.815 75 A HN 0.234 nan 8.150 nan 0.000 0.443 76 L N -0.880 120.327 121.223 -0.027 0.000 2.131 76 L HA -0.185 4.156 4.340 0.000 0.000 0.210 76 L C 2.567 179.427 176.870 -0.016 0.000 1.092 76 L CA 1.186 56.014 54.840 -0.020 0.000 0.759 76 L CB -0.398 41.647 42.059 -0.023 0.000 0.903 76 L HN 0.236 nan 8.230 nan 0.000 0.435 77 K N -0.067 120.322 120.400 -0.018 0.000 2.062 77 K HA -0.065 4.255 4.320 0.000 0.000 0.205 77 K C 2.099 178.691 176.600 -0.013 0.000 1.051 77 K CA 0.961 57.239 56.287 -0.016 0.000 0.941 77 K CB -0.422 32.068 32.500 -0.017 0.000 0.719 77 K HN 0.132 nan 8.250 nan 0.000 0.440 78 V N 1.154 121.061 119.914 -0.011 0.000 2.407 78 V HA -0.203 3.917 4.120 0.000 0.000 0.248 78 V C 2.487 178.578 176.094 -0.006 0.000 1.055 78 V CA 1.300 63.597 62.300 -0.006 0.000 1.049 78 V CB -0.416 31.407 31.823 -0.001 0.000 0.662 78 V HN -0.026 nan 8.190 nan 0.000 0.455 79 V N 1.162 121.072 119.914 -0.007 0.000 2.332 79 V HA -0.301 3.819 4.120 0.000 0.000 0.248 79 V C 2.567 178.650 176.094 -0.017 0.000 1.055 79 V CA 2.484 64.779 62.300 -0.009 0.000 1.038 79 V CB -0.708 31.112 31.823 -0.005 0.000 0.651 79 V HN 0.884 nan 8.190 nan 0.000 0.450 80 E N -0.344 119.846 120.200 -0.016 0.000 2.216 80 E HA -0.224 4.126 4.350 0.000 0.000 0.192 80 E C 1.997 178.583 176.600 -0.022 0.000 0.988 80 E CA 0.876 57.264 56.400 -0.020 0.000 0.834 80 E CB -0.313 29.378 29.700 -0.016 0.000 0.772 80 E HN 0.672 nan 8.360 nan 0.000 0.479 81 Q N 0.616 120.405 119.800 -0.018 0.000 2.167 81 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 81 Q C 1.990 177.975 176.000 -0.024 0.000 0.970 81 Q CA 1.477 57.270 55.803 -0.017 0.000 0.855 81 Q CB -0.025 28.707 28.738 -0.010 0.000 0.911 81 Q HN 0.436 nan 8.270 nan 0.000 0.438 82 A N 0.235 123.039 122.820 -0.026 0.000 2.275 82 A HA 0.113 4.433 4.320 0.000 0.000 0.212 82 A C 0.643 178.187 177.584 -0.066 0.000 1.201 82 A CA -0.140 51.874 52.037 -0.038 0.000 0.843 82 A CB 0.446 19.430 19.000 -0.026 0.000 0.873 82 A HN 0.052 nan 8.150 nan 0.000 0.492 83 S N 1.024 116.688 115.700 -0.060 0.000 2.448 83 S HA 0.283 4.753 4.470 0.000 0.000 0.279 83 S C 0.929 175.477 174.600 -0.087 0.000 1.195 83 S CA -0.501 57.655 58.200 -0.074 0.000 1.051 83 S CB 0.839 64.007 63.200 -0.053 0.000 0.948 83 S HN 0.276 nan 8.310 nan 0.000 0.493 84 L N 4.007 125.153 121.223 -0.128 0.000 2.056 84 L HA 0.048 4.388 4.340 0.000 0.000 0.207 84 L C 1.844 178.655 176.870 -0.099 0.000 1.078 84 L CA 1.892 56.641 54.840 -0.150 0.000 0.749 84 L CB -0.598 41.303 42.059 -0.263 0.000 0.901 84 L HN 0.565 nan 8.230 nan 0.000 0.433 85 R N -2.545 117.904 120.500 -0.086 0.000 2.400 85 R HA 0.451 4.791 4.340 0.000 0.000 0.112 85 R C 1.472 177.745 176.300 -0.045 0.000 1.488 85 R CA 0.286 56.352 56.100 -0.057 0.000 1.275 85 R CB -0.714 29.555 30.300 -0.052 0.000 1.084 85 R HN -0.033 nan 8.270 nan 0.000 0.426 86 A N 0.875 123.672 122.820 -0.039 0.000 2.208 86 A HA 0.321 4.642 4.320 0.000 0.000 0.209 86 A C 0.850 178.415 177.584 -0.032 0.000 1.161 86 A CA 0.961 52.980 52.037 -0.030 0.000 0.782 86 A CB -0.748 18.238 19.000 -0.023 0.000 0.816 86 A HN 0.743 nan 8.150 nan 0.000 0.477 87 G N -0.940 107.834 108.800 -0.043 0.000 2.750 87 G HA2 -0.118 3.842 3.960 0.000 0.000 0.228 87 G HA3 -0.118 3.842 3.960 0.000 0.000 0.228 87 G C -2.930 171.948 174.900 -0.037 0.000 1.367 87 G CA -0.453 44.621 45.100 -0.044 0.000 0.871 87 G HN 0.287 nan 8.290 nan 0.000 0.560 88 P HA 0.235 nan 4.420 nan 0.000 0.267 88 P C -1.705 175.586 177.300 -0.014 0.000 1.200 88 P CA -0.697 62.389 63.100 -0.024 0.000 0.772 88 P CB 0.276 31.968 31.700 -0.014 0.000 0.855 89 P HA -0.031 nan 4.420 nan 0.000 0.223 89 P C -0.208 177.089 177.300 -0.005 0.000 1.151 89 P CA 1.516 64.610 63.100 -0.010 0.000 0.787 89 P CB 0.292 31.986 31.700 -0.010 0.000 0.788 90 T N -0.681 113.873 114.554 0.000 0.000 3.032 90 T HA 0.419 4.769 4.350 0.000 0.000 0.312 90 T C -1.179 173.539 174.700 0.031 0.000 1.078 90 T CA -0.434 61.671 62.100 0.008 0.000 1.028 90 T CB 2.045 70.907 68.868 -0.009 0.000 1.091 90 T HN -0.457 nan 8.240 nan 0.000 0.457 91 V N 3.546 123.491 119.914 0.052 0.000 2.588 91 V HA 0.663 4.783 4.120 0.000 0.000 0.304 91 V C -0.982 175.193 176.094 0.136 0.000 1.042 91 V CA -0.689 61.654 62.300 0.072 0.000 0.877 91 V CB 1.747 33.591 31.823 0.036 0.000 0.996 91 V HN 0.970 nan 8.190 nan 0.000 0.425 92 H N 2.264 121.334 119.070 0.000 0.000 3.026 92 H HA 0.665 5.221 4.556 0.000 0.000 0.352 92 H C -0.627 174.703 175.328 0.004 0.000 1.090 92 H CA -0.257 55.792 56.048 0.001 0.000 1.268 92 H CB 2.008 31.772 29.762 0.003 0.000 1.816 92 H HN 0.740 nan 8.280 nan 0.000 0.518 93 S N 3.837 119.279 115.700 -0.430 0.000 2.500 93 S HA 0.655 5.125 4.470 0.000 0.000 0.301 93 S C -0.811 173.600 174.600 -0.314 0.000 1.092 93 S CA -1.036 57.010 58.200 -0.257 0.000 1.030 93 S CB 2.255 65.362 63.200 -0.155 0.000 1.031 93 S HN 0.659 nan 8.310 nan 0.000 0.483 94 E N 1.795 121.905 120.200 -0.149 0.000 2.248 94 E HA 0.475 4.825 4.350 0.000 0.000 0.267 94 E C -1.152 175.430 176.600 -0.030 0.000 0.877 94 E CA -0.682 55.662 56.400 -0.093 0.000 0.759 94 E CB 2.231 31.909 29.700 -0.037 0.000 1.182 94 E HN 0.621 nan 8.360 nan 0.000 0.418 95 I N 2.813 123.370 120.570 -0.022 0.000 2.359 95 I HA 0.223 4.393 4.170 0.000 0.000 0.284 95 I C -0.645 175.469 176.117 -0.005 0.000 1.018 95 I CA -0.854 60.453 61.300 0.013 0.000 1.173 95 I CB 1.278 39.292 38.000 0.023 0.000 1.326 95 I HN 0.156 nan 8.210 nan 0.000 0.462 96 V N 8.565 128.467 119.914 -0.021 0.000 2.407 96 V HA 0.264 4.384 4.120 0.000 0.000 0.278 96 V C -1.817 174.256 176.094 -0.035 0.000 1.037 96 V CA -1.482 60.803 62.300 -0.024 0.000 0.900 96 V CB 1.321 33.130 31.823 -0.023 0.000 0.983 96 V HN 0.563 nan 8.190 nan 0.000 0.459 97 P HA 0.374 nan 4.420 nan 0.000 0.225 97 P C -0.358 176.933 177.300 -0.015 0.000 1.768 97 P CA 0.357 63.450 63.100 -0.013 0.000 0.943 97 P CB 0.456 32.156 31.700 -0.001 0.000 1.936 98 A N 0.575 123.378 122.820 -0.028 0.000 2.567 98 A HA 0.766 5.086 4.320 0.000 0.000 0.289 98 A C -0.854 176.709 177.584 -0.035 0.000 1.177 98 A CA -0.701 51.322 52.037 -0.023 0.000 0.694 98 A CB 0.829 19.818 19.000 -0.017 0.000 1.292 98 A HN 0.231 nan 8.150 nan 0.000 0.425 99 A N -0.436 122.369 122.820 -0.025 0.000 2.407 99 A HA 0.560 4.880 4.320 0.000 0.000 0.248 99 A C 1.401 178.966 177.584 -0.031 0.000 1.082 99 A CA 0.516 52.537 52.037 -0.026 0.000 0.785 99 A CB -0.148 18.843 19.000 -0.015 0.000 1.020 99 A HN 2.242 nan 8.150 nan 0.000 0.489 100 A N 2.059 124.858 122.820 -0.035 0.000 1.851 100 A HA -0.037 4.283 4.320 0.000 0.000 0.216 100 A C 2.025 179.603 177.584 -0.010 0.000 1.195 100 A CA 2.106 54.124 52.037 -0.032 0.000 0.622 100 A CB -1.167 17.816 19.000 -0.028 0.000 0.831 100 A HN 0.924 nan 8.150 nan 0.000 0.444 101 V N 0.720 120.633 119.914 -0.001 0.000 2.233 101 V HA -0.189 3.931 4.120 0.000 0.000 0.247 101 V C -0.054 176.044 176.094 0.007 0.000 1.050 101 V CA 2.636 64.943 62.300 0.011 0.000 1.010 101 V CB -1.745 30.087 31.823 0.015 0.000 0.637 101 V HN 0.400 nan 8.190 nan 0.000 0.444 102 P HA -0.113 nan 4.420 nan 0.000 0.216 102 P C 1.821 179.121 177.300 0.001 0.000 1.150 102 P CA 1.700 64.794 63.100 -0.009 0.000 0.837 102 P CB -0.218 31.472 31.700 -0.017 0.000 0.786 103 T N -0.236 114.316 114.554 -0.003 0.000 2.674 103 T HA -0.090 4.260 4.350 0.000 0.000 0.265 103 T C 1.759 176.466 174.700 0.012 0.000 1.039 103 T CA 1.187 63.286 62.100 -0.002 0.000 1.150 103 T CB -0.906 67.954 68.868 -0.014 0.000 0.864 103 T HN 0.052 nan 8.240 nan 0.000 0.427 104 L N 0.597 121.830 121.223 0.017 0.000 2.109 104 L HA -0.030 4.310 4.340 0.000 0.000 0.207 104 L C 2.676 179.578 176.870 0.054 0.000 1.086 104 L CA 0.633 55.492 54.840 0.031 0.000 0.760 104 L CB -0.629 41.447 42.059 0.028 0.000 0.910 104 L HN 0.121 nan 8.230 nan 0.000 0.437 105 V N 0.295 120.249 119.914 0.066 0.000 2.332 105 V HA -0.347 3.773 4.120 0.000 0.000 0.248 105 V C 2.191 178.356 176.094 0.118 0.000 1.055 105 V CA 2.296 64.669 62.300 0.123 0.000 1.038 105 V CB -0.466 31.431 31.823 0.125 0.000 0.651 105 V HN 0.507 nan 8.190 nan 0.000 0.450 106 D N -0.597 119.832 120.400 0.048 0.000 2.117 106 D HA -0.174 4.466 4.640 0.000 0.000 0.198 106 D C 2.141 178.437 176.300 -0.006 0.000 0.982 106 D CA 1.451 55.450 54.000 -0.002 0.000 0.828 106 D CB -0.129 40.665 40.800 -0.010 0.000 0.967 106 D HN 0.367 nan 8.370 nan 0.000 0.464 107 M N -0.053 119.559 119.600 0.019 0.000 2.319 107 M HA -0.079 4.401 4.480 0.000 0.000 0.265 107 M C 2.104 178.425 176.300 0.035 0.000 1.068 107 M CA 1.024 56.338 55.300 0.023 0.000 1.118 107 M CB -0.104 32.515 32.600 0.031 0.000 1.395 107 M HN 0.095 nan 8.290 nan 0.000 0.435 108 S N 0.388 116.125 115.700 0.060 0.000 2.469 108 S HA -0.094 4.376 4.470 0.000 0.000 0.238 108 S C 1.576 176.226 174.600 0.084 0.000 0.998 108 S CA 0.751 59.003 58.200 0.087 0.000 0.957 108 S CB -0.459 62.818 63.200 0.129 0.000 0.764 108 S HN 0.473 nan 8.310 nan 0.000 0.514 109 K N 0.904 121.317 120.400 0.022 0.000 2.360 109 K HA 0.004 4.324 4.320 0.000 0.000 0.201 109 K C 0.402 177.004 176.600 0.003 0.000 1.046 109 K CA 1.159 57.428 56.287 -0.030 0.000 0.945 109 K CB -0.062 32.353 32.500 -0.142 0.000 0.750 109 K HN 0.466 nan 8.250 nan 0.000 0.464 110 D N -0.362 120.048 120.400 0.016 0.000 2.599 110 D HA 0.152 4.792 4.640 0.000 0.000 0.249 110 D C -0.689 175.630 176.300 0.032 0.000 1.313 110 D CA 0.074 54.085 54.000 0.019 0.000 0.815 110 D CB 0.978 41.784 40.800 0.009 0.000 1.077 110 D HN 0.071 nan 8.370 nan 0.000 0.492 111 A N 0.106 122.953 122.820 0.045 0.000 2.337 111 A HA 0.505 4.825 4.320 0.000 0.000 0.331 111 A C 1.183 178.801 177.584 0.057 0.000 1.137 111 A CA -0.461 51.608 52.037 0.052 0.000 0.807 111 A CB 1.660 20.695 19.000 0.059 0.000 1.250 111 A HN -0.065 nan 8.150 nan 0.000 0.468 112 V N 1.035 120.985 119.914 0.059 0.000 2.379 112 V HA 0.112 4.232 4.120 0.000 0.000 0.243 112 V C 0.539 176.678 176.094 0.075 0.000 1.035 112 V CA 1.294 63.632 62.300 0.064 0.000 1.035 112 V CB -0.596 31.264 31.823 0.061 0.000 0.673 112 V HN 0.623 nan 8.190 nan 0.000 0.457 113 L N -0.397 120.877 121.223 0.086 0.000 2.393 113 L HA 0.600 4.940 4.340 0.000 0.000 0.260 113 L C -0.975 175.946 176.870 0.085 0.000 1.002 113 L CA -0.624 54.274 54.840 0.097 0.000 0.818 113 L CB 2.319 44.474 42.059 0.159 0.000 1.369 113 L HN 0.161 nan 8.230 nan 0.000 0.412 114 M N 2.819 122.454 119.600 0.058 0.000 2.134 114 M HA 0.537 5.017 4.480 0.000 0.000 0.310 114 M C -1.712 174.594 176.300 0.010 0.000 0.966 114 M CA -0.345 54.980 55.300 0.041 0.000 0.922 114 M CB 1.463 34.081 32.600 0.031 0.000 1.537 114 M HN 0.173 nan 8.290 nan 0.000 0.424 115 V N 6.327 126.256 119.914 0.026 0.000 2.417 115 V HA 0.875 4.995 4.120 0.000 0.000 0.291 115 V C -0.597 175.481 176.094 -0.027 0.000 1.024 115 V CA -0.612 61.677 62.300 -0.018 0.000 0.861 115 V CB 1.383 33.249 31.823 0.072 0.000 0.985 115 V HN 0.793 nan 8.190 nan 0.000 0.436 116 V N 1.659 121.526 119.914 -0.079 0.000 3.114 116 V HA 0.999 5.119 4.120 0.000 0.000 0.308 116 V C 0.326 176.353 176.094 -0.112 0.000 1.168 116 V CA -0.480 61.782 62.300 -0.064 0.000 1.015 116 V CB 1.558 33.354 31.823 -0.045 0.000 1.050 116 V HN 0.906 nan 8.190 nan 0.000 0.433 117 G N -0.691 108.060 108.800 -0.082 0.000 2.634 117 G HA2 0.346 4.306 3.960 0.000 0.000 0.255 117 G HA3 0.346 4.306 3.960 0.000 0.000 0.255 117 G C 0.820 175.642 174.900 -0.130 0.000 1.205 117 G CA 0.359 45.394 45.100 -0.110 0.000 0.884 117 G HN 1.215 nan 8.290 nan 0.000 0.549 118 C N -0.330 118.871 119.300 -0.165 0.000 2.500 118 C HA 0.341 4.801 4.460 0.000 0.000 0.279 118 C C 1.023 175.980 174.990 -0.056 0.000 1.288 118 C CA 0.177 59.114 59.018 -0.135 0.000 1.710 118 C CB -1.301 26.367 27.740 -0.120 0.000 2.052 118 C HN 0.453 nan 8.230 nan 0.000 0.488 119 L N -0.335 120.870 121.223 -0.030 0.000 2.341 119 L HA 0.637 4.977 4.340 0.000 0.000 0.267 119 L C 0.573 177.448 176.870 0.008 0.000 1.009 119 L CA -0.099 54.735 54.840 -0.011 0.000 0.819 119 L CB 1.717 43.772 42.059 -0.006 0.000 1.323 119 L HN 0.339 nan 8.230 nan 0.000 0.425 120 G N -0.587 108.229 108.800 0.027 0.000 2.990 120 G HA2 0.311 4.271 3.960 0.000 0.000 0.208 120 G HA3 0.311 4.271 3.960 0.000 0.000 0.208 120 G C 0.719 175.661 174.900 0.071 0.000 1.334 120 G CA 0.354 45.483 45.100 0.049 0.000 1.024 120 G HN 0.618 nan 8.290 nan 0.000 0.574 121 S N -1.355 114.399 115.700 0.091 0.000 2.481 121 S HA 0.058 4.528 4.470 0.000 0.000 0.231 121 S C 1.960 176.627 174.600 0.112 0.000 0.996 121 S CA 1.219 59.481 58.200 0.104 0.000 0.942 121 S CB -0.054 63.222 63.200 0.126 0.000 0.768 121 S HN 0.894 nan 8.310 nan 0.000 0.520 122 G N 2.163 111.034 108.800 0.119 0.000 3.141 122 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 122 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 122 G C 0.512 175.554 174.900 0.236 0.000 1.170 122 G CA -0.706 44.487 45.100 0.155 0.000 0.769 122 G HN 0.677 nan 8.290 nan 0.000 0.546 123 R N 0.281 120.882 120.500 0.168 0.000 2.679 123 R HA 0.244 4.584 4.340 0.000 0.000 0.268 123 R C -0.462 176.006 176.300 0.280 0.000 1.044 123 R CA -0.146 56.036 56.100 0.136 0.000 1.105 123 R CB 0.324 30.658 30.300 0.056 0.000 0.989 123 R HN 0.301 nan 8.270 nan 0.000 0.447 124 W N 0.418 121.724 121.300 0.010 0.000 3.137 124 W HA 0.405 5.065 4.660 0.000 0.000 0.324 124 W C -3.032 173.490 176.519 0.006 0.000 1.253 124 W CA -3.178 54.171 57.345 0.007 0.000 1.183 124 W CB -0.723 28.740 29.460 0.004 0.000 1.424 124 W HN 0.389 nan 8.180 nan 0.000 0.566 125 P HA 0.236 nan 4.420 nan 0.000 0.261 125 P C 0.852 178.086 177.300 -0.110 0.000 1.183 125 P CA 2.523 65.644 63.100 0.036 0.000 0.761 125 P CB 0.388 32.154 31.700 0.111 0.000 0.785 126 G N 2.943 111.639 108.800 -0.173 0.000 2.561 126 G HA2 -0.183 3.777 3.960 0.000 0.000 0.203 126 G HA3 -0.183 3.777 3.960 0.000 0.000 0.203 126 G C 0.137 174.858 174.900 -0.298 0.000 1.101 126 G CA -0.629 44.333 45.100 -0.229 0.000 0.711 126 G HN 0.557 nan 8.290 nan 0.000 0.511 127 R N 0.727 120.952 120.500 -0.459 0.000 2.491 127 R HA 0.499 4.839 4.340 0.000 0.000 0.283 127 R C 0.848 177.019 176.300 -0.214 0.000 1.072 127 R CA -0.263 55.605 56.100 -0.387 0.000 1.048 127 R CB 0.726 30.706 30.300 -0.533 0.000 0.983 127 R HN 0.178 nan 8.270 nan 0.000 0.450 128 L N 2.433 123.566 121.223 -0.150 0.000 2.537 128 L HA 0.262 4.602 4.340 0.000 0.000 0.224 128 L C -0.059 176.776 176.870 -0.058 0.000 1.065 128 L CA 0.560 55.349 54.840 -0.086 0.000 0.860 128 L CB -0.389 41.629 42.059 -0.068 0.000 1.086 128 L HN 0.445 nan 8.230 nan 0.000 0.482 129 L N -1.074 120.105 121.223 -0.074 0.000 2.431 129 L HA 0.711 5.051 4.340 0.000 0.000 0.266 129 L C 0.211 177.048 176.870 -0.055 0.000 0.978 129 L CA -0.254 54.554 54.840 -0.053 0.000 0.822 129 L CB 1.834 43.866 42.059 -0.045 0.000 1.310 129 L HN 0.034 nan 8.230 nan 0.000 0.409 130 G N 0.341 109.119 108.800 -0.037 0.000 2.547 130 G HA2 0.388 4.348 3.960 0.000 0.000 0.291 130 G HA3 0.388 4.348 3.960 0.000 0.000 0.291 130 G C 0.783 175.680 174.900 -0.005 0.000 1.211 130 G CA 0.253 45.343 45.100 -0.017 0.000 0.950 130 G HN 0.795 nan 8.290 nan 0.000 0.504 131 S N -0.928 114.780 115.700 0.012 0.000 2.423 131 S HA -0.125 4.345 4.470 0.000 0.000 0.231 131 S C 2.083 176.694 174.600 0.020 0.000 1.014 131 S CA 1.399 59.611 58.200 0.020 0.000 0.965 131 S CB -0.174 63.044 63.200 0.030 0.000 0.785 131 S HN 0.253 nan 8.310 nan 0.000 0.495 132 V N 2.717 122.640 119.914 0.015 0.000 2.302 132 V HA -0.096 4.024 4.120 0.000 0.000 0.243 132 V C 3.124 179.220 176.094 0.004 0.000 1.036 132 V CA 1.733 64.041 62.300 0.013 0.000 1.020 132 V CB -1.094 30.736 31.823 0.012 0.000 0.657 132 V HN 0.767 nan 8.190 nan 0.000 0.453 133 S N 0.053 115.745 115.700 -0.013 0.000 2.368 133 S HA -0.255 4.215 4.470 0.000 0.000 0.225 133 S C 2.193 176.776 174.600 -0.029 0.000 1.030 133 S CA 1.874 60.054 58.200 -0.034 0.000 0.999 133 S CB -0.805 62.361 63.200 -0.056 0.000 0.844 133 S HN 0.515 nan 8.310 nan 0.000 0.459 134 S N 2.037 117.726 115.700 -0.019 0.000 2.359 134 S HA -0.020 4.450 4.470 0.000 0.000 0.224 134 S C 2.099 176.701 174.600 0.003 0.000 1.035 134 S CA 1.577 59.768 58.200 -0.016 0.000 1.018 134 S CB -1.374 61.821 63.200 -0.008 0.000 0.876 134 S HN 0.731 nan 8.310 nan 0.000 0.448 135 G N 0.946 109.769 108.800 0.039 0.000 2.422 135 G HA2 -0.066 3.894 3.960 0.000 0.000 0.218 135 G HA3 -0.066 3.894 3.960 0.000 0.000 0.218 135 G C 1.365 176.332 174.900 0.112 0.000 1.140 135 G CA 0.795 45.963 45.100 0.113 0.000 0.775 135 G HN 0.468 nan 8.290 nan 0.000 0.545 136 L N 0.004 121.254 121.223 0.045 0.000 2.109 136 L HA 0.179 4.519 4.340 0.000 0.000 0.207 136 L C 2.607 179.466 176.870 -0.017 0.000 1.086 136 L CA 0.783 55.640 54.840 0.028 0.000 0.760 136 L CB -0.710 41.353 42.059 0.007 0.000 0.910 136 L HN 0.064 nan 8.230 nan 0.000 0.437 137 L N -0.626 120.570 121.223 -0.044 0.000 2.127 137 L HA -0.188 4.152 4.340 0.000 0.000 0.211 137 L C 2.534 179.328 176.870 -0.126 0.000 1.089 137 L CA 1.667 56.459 54.840 -0.078 0.000 0.757 137 L CB -0.727 41.286 42.059 -0.076 0.000 0.899 137 L HN 0.284 nan 8.230 nan 0.000 0.434 138 R N -2.761 117.633 120.500 -0.177 0.000 2.237 138 R HA 0.093 4.433 4.340 0.000 0.000 0.195 138 R C 1.165 177.108 176.300 -0.595 0.000 0.956 138 R CA 0.447 56.311 56.100 -0.394 0.000 1.029 138 R CB 0.116 30.124 30.300 -0.486 0.000 0.972 138 R HN 0.464 nan 8.270 nan 0.000 0.493 139 H N -1.137 117.889 119.070 -0.072 0.000 3.622 139 H HA 0.337 4.893 4.556 0.000 0.000 0.259 139 H C 0.012 175.248 175.328 -0.155 0.000 1.145 139 H CA -0.057 55.933 56.048 -0.097 0.000 1.178 139 H CB 0.866 30.608 29.762 -0.034 0.000 1.542 139 H HN 0.079 nan 8.280 nan 0.000 0.586 140 A N 0.505 123.316 122.820 -0.014 0.000 2.483 140 A HA 0.016 4.336 4.320 0.000 0.000 0.238 140 A C -0.218 177.300 177.584 -0.111 0.000 1.070 140 A CA 0.131 52.172 52.037 0.006 0.000 0.770 140 A CB 0.084 19.095 19.000 0.017 0.000 1.008 140 A HN 0.550 nan 8.150 nan 0.000 0.497 141 H N -0.593 118.498 119.070 0.036 0.000 2.537 141 H HA 0.332 4.888 4.556 0.000 0.000 0.295 141 H C 0.211 175.555 175.328 0.026 0.000 1.054 141 H CA 0.614 56.680 56.048 0.031 0.000 1.156 141 H CB 0.072 29.853 29.762 0.032 0.000 1.468 141 H HN 0.872 nan 8.280 nan 0.000 0.551 142 C N -3.680 115.672 119.300 0.086 0.000 3.321 142 C HA 0.541 5.001 4.460 0.000 0.000 0.329 142 C C -2.907 172.101 174.990 0.029 0.000 1.394 142 C CA -2.444 56.612 59.018 0.062 0.000 1.291 142 C CB 1.789 29.573 27.740 0.074 0.000 1.606 142 C HN -0.024 nan 8.230 nan 0.000 0.463 143 P HA 0.321 nan 4.420 nan 0.000 0.267 143 P C -0.773 176.523 177.300 -0.006 0.000 1.200 143 P CA 0.096 63.198 63.100 0.005 0.000 0.772 143 P CB 0.416 32.126 31.700 0.017 0.000 0.855 144 V N 3.886 123.777 119.914 -0.038 0.000 2.448 144 V HA 0.248 4.368 4.120 0.000 0.000 0.295 144 V C 0.021 176.044 176.094 -0.118 0.000 1.025 144 V CA -0.657 61.606 62.300 -0.061 0.000 0.859 144 V CB 2.051 33.837 31.823 -0.061 0.000 0.988 144 V HN 0.203 nan 8.190 nan 0.000 0.431 145 V N 5.849 125.662 119.914 -0.169 0.000 2.370 145 V HA 0.451 4.571 4.120 0.000 0.000 0.279 145 V C -0.104 175.793 176.094 -0.327 0.000 1.029 145 V CA -0.518 61.586 62.300 -0.327 0.000 0.870 145 V CB 1.476 32.957 31.823 -0.569 0.000 0.984 145 V HN 0.565 nan 8.190 nan 0.000 0.451 146 I N 6.140 126.505 120.570 -0.340 0.000 2.312 146 I HA 0.423 4.593 4.170 0.000 0.000 0.290 146 I C -0.230 175.573 176.117 -0.523 0.000 1.008 146 I CA -0.436 60.646 61.300 -0.364 0.000 1.226 146 I CB 1.341 39.159 38.000 -0.303 0.000 1.371 146 I HN 0.418 nan 8.210 nan 0.000 0.468 147 I N 6.613 126.895 120.570 -0.480 0.000 2.392 147 I HA 0.290 4.460 4.170 0.000 0.000 0.295 147 I C 0.440 176.270 176.117 -0.478 0.000 0.985 147 I CA -0.282 60.757 61.300 -0.436 0.000 1.221 147 I CB 0.859 38.712 38.000 -0.245 0.000 1.366 147 I HN 0.357 nan 8.210 nan 0.000 0.467 148 H N 4.731 123.753 119.070 -0.080 0.000 2.499 148 H HA 0.242 4.798 4.556 0.000 0.000 0.340 148 H C 0.077 175.389 175.328 -0.027 0.000 1.148 148 H CA -0.511 55.507 56.048 -0.051 0.000 1.215 148 H CB 1.466 31.197 29.762 -0.052 0.000 1.529 148 H HN 0.634 nan 8.280 nan 0.000 0.510 149 D N 0.572 121.028 120.400 0.093 0.000 2.371 149 D HA -0.117 4.523 4.640 0.000 0.000 0.221 149 D C 0.495 176.828 176.300 0.056 0.000 0.986 149 D CA 0.663 54.696 54.000 0.056 0.000 0.899 149 D CB 0.162 40.986 40.800 0.040 0.000 0.902 149 D HN 0.584 nan 8.370 nan 0.000 0.530 150 E N 0.266 120.505 120.200 0.066 0.000 2.501 150 E HA 0.035 4.385 4.350 0.000 0.000 0.201 150 E C -0.496 176.133 176.600 0.049 0.000 1.016 150 E CA -0.408 56.017 56.400 0.042 0.000 0.920 150 E CB 0.446 30.156 29.700 0.018 0.000 1.023 150 E HN 0.181 nan 8.360 nan 0.000 0.474 151 D N 1.256 121.702 120.400 0.077 0.000 2.425 151 D HA -0.022 4.618 4.640 0.000 0.000 0.247 151 D C -0.146 176.200 176.300 0.076 0.000 1.147 151 D CA 0.306 54.354 54.000 0.081 0.000 0.879 151 D CB 1.324 42.182 40.800 0.097 0.000 1.179 151 D HN -0.108 nan 8.370 nan 0.000 0.456 152 S N 1.808 117.552 115.700 0.072 0.000 2.448 152 S HA 0.245 4.715 4.470 0.000 0.000 0.279 152 S C 0.660 175.324 174.600 0.108 0.000 1.195 152 S CA -0.638 57.606 58.200 0.073 0.000 1.051 152 S CB 0.357 63.589 63.200 0.053 0.000 0.948 152 S HN 0.236 nan 8.310 nan 0.000 0.493 153 V N 6.306 126.287 119.914 0.111 0.000 3.137 153 V HA 0.046 4.166 4.120 0.000 0.000 0.236 153 V C 2.170 178.316 176.094 0.086 0.000 1.260 153 V CA 0.174 62.556 62.300 0.138 0.000 1.244 153 V CB -0.247 31.687 31.823 0.186 0.000 1.016 153 V HN 0.724 nan 8.190 nan 0.000 0.477 154 M N 0.367 120.008 119.600 0.067 0.000 2.086 154 M HA 0.023 4.503 4.480 0.000 0.000 0.261 154 M C -1.137 175.202 176.300 0.065 0.000 1.067 154 M CA 1.269 56.598 55.300 0.049 0.000 1.116 154 M CB -2.315 30.308 32.600 0.038 0.000 1.348 154 M HN 0.202 nan 8.290 nan 0.000 0.407 155 P HA -0.049 nan 4.420 nan 0.000 0.260 155 P C -0.406 176.959 177.300 0.109 0.000 1.172 155 P CA 0.984 64.124 63.100 0.066 0.000 0.760 155 P CB 0.057 31.782 31.700 0.041 0.000 0.773 156 H N 3.265 122.331 119.070 -0.006 0.000 2.954 156 H HA 0.374 4.930 4.556 0.000 0.000 0.361 156 H C -2.472 172.850 175.328 -0.010 0.000 1.122 156 H CA -1.772 54.269 56.048 -0.012 0.000 1.217 156 H CB 1.783 31.533 29.762 -0.021 0.000 1.776 156 H HN 0.265 nan 8.280 nan 0.000 0.533 157 P HA 0.213 nan 4.420 nan 0.000 0.286 157 P C -0.750 176.331 177.300 -0.366 0.000 1.269 157 P CA -0.559 61.962 63.100 -0.965 0.000 0.787 157 P CB 1.249 32.527 31.700 -0.702 0.000 0.920 158 Q N 1.482 121.134 119.800 -0.246 0.000 2.294 158 Q HA 0.114 4.454 4.340 0.000 0.000 0.257 158 Q C 0.480 176.429 176.000 -0.085 0.000 0.955 158 Q CA -0.039 55.709 55.803 -0.091 0.000 0.936 158 Q CB 0.776 29.509 28.738 -0.009 0.000 1.188 158 Q HN 0.395 nan 8.270 nan 0.000 0.420 159 Q N 2.080 121.840 119.800 -0.067 0.000 2.352 159 Q HA 0.258 4.598 4.340 0.000 0.000 0.212 159 Q C 0.004 175.982 176.000 -0.037 0.000 0.888 159 Q CA -0.025 55.744 55.803 -0.056 0.000 0.934 159 Q CB 0.796 29.501 28.738 -0.055 0.000 1.093 159 Q HN 0.726 nan 8.270 nan 0.000 0.523 160 A N 3.433 126.236 122.820 -0.028 0.000 2.555 160 A HA 0.131 4.451 4.320 0.000 0.000 0.233 160 A C -2.065 175.503 177.584 -0.028 0.000 1.060 160 A CA -0.786 51.238 52.037 -0.022 0.000 0.759 160 A CB -0.265 18.728 19.000 -0.012 0.000 0.995 160 A HN 0.020 nan 8.150 nan 0.000 0.506 161 P HA 0.241 nan 4.420 nan 0.000 0.275 161 P C -0.632 176.634 177.300 -0.058 0.000 1.266 161 P CA -0.261 62.806 63.100 -0.054 0.000 0.793 161 P CB 0.514 32.179 31.700 -0.059 0.000 1.074 162 V N 1.546 121.404 119.914 -0.094 0.000 2.383 162 V HA 0.160 4.280 4.120 0.000 0.000 0.275 162 V C 0.492 176.514 176.094 -0.121 0.000 1.036 162 V CA -0.508 61.732 62.300 -0.100 0.000 0.889 162 V CB 0.737 32.476 31.823 -0.140 0.000 0.985 162 V HN 0.367 nan 8.190 nan 0.000 0.459 163 L N 6.864 128.036 121.223 -0.085 0.000 2.289 163 L HA 0.748 5.088 4.340 0.000 0.000 0.285 163 L C -0.452 176.367 176.870 -0.085 0.000 1.049 163 L CA 0.213 55.006 54.840 -0.079 0.000 0.804 163 L CB 1.588 43.616 42.059 -0.050 0.000 1.195 163 L HN 0.481 nan 8.230 nan 0.000 0.428 164 V N 4.894 124.755 119.914 -0.090 0.000 2.709 164 V HA 0.837 4.957 4.120 0.000 0.000 0.308 164 V C 0.035 176.109 176.094 -0.035 0.000 1.062 164 V CA -0.077 62.176 62.300 -0.077 0.000 0.901 164 V CB 1.870 33.621 31.823 -0.120 0.000 1.003 164 V HN 0.927 nan 8.190 nan 0.000 0.425 165 G N 5.369 114.157 108.800 -0.020 0.000 2.320 165 G HA2 0.568 4.528 3.960 0.000 0.000 0.300 165 G HA3 0.568 4.528 3.960 0.000 0.000 0.300 165 G C -0.933 173.989 174.900 0.037 0.000 1.126 165 G CA -0.310 44.796 45.100 0.009 0.000 0.896 165 G HN 0.885 nan 8.290 nan 0.000 0.436 166 V N 2.826 122.796 119.914 0.093 0.000 2.513 166 V HA 0.421 4.541 4.120 0.000 0.000 0.299 166 V C -0.018 176.220 176.094 0.241 0.000 1.035 166 V CA -0.567 61.812 62.300 0.132 0.000 0.889 166 V CB 1.943 33.845 31.823 0.131 0.000 0.988 166 V HN 0.885 nan 8.190 nan 0.000 0.440 167 D N 1.595 122.112 120.400 0.194 0.000 2.525 167 D HA 0.238 4.878 4.640 0.000 0.000 0.231 167 D C 1.146 177.548 176.300 0.171 0.000 1.216 167 D CA 0.669 54.818 54.000 0.249 0.000 0.813 167 D CB 0.941 41.813 40.800 0.120 0.000 1.108 167 D HN 0.946 nan 8.370 nan 0.000 0.524 168 G N 0.813 109.684 108.800 0.118 0.000 2.258 168 G HA2 -0.291 3.669 3.960 0.000 0.000 0.233 168 G HA3 -0.291 3.669 3.960 0.000 0.000 0.233 168 G C 0.540 175.484 174.900 0.073 0.000 1.006 168 G CA 0.413 45.563 45.100 0.084 0.000 0.620 168 G HN 0.931 nan 8.290 nan 0.000 0.511 169 S N 0.675 116.415 115.700 0.065 0.000 2.580 169 S HA 0.504 4.974 4.470 0.000 0.000 0.266 169 S C 1.851 176.483 174.600 0.053 0.000 1.354 169 S CA 0.977 59.206 58.200 0.048 0.000 1.008 169 S CB 1.469 64.687 63.200 0.030 0.000 0.898 169 S HN 1.750 nan 8.310 nan 0.000 0.555 170 S N 1.119 116.845 115.700 0.044 0.000 2.402 170 S HA -0.056 4.414 4.470 0.000 0.000 0.229 170 S C 1.943 176.572 174.600 0.049 0.000 1.021 170 S CA 0.669 58.900 58.200 0.052 0.000 0.974 170 S CB -1.170 62.054 63.200 0.041 0.000 0.800 170 S HN 1.112 nan 8.310 nan 0.000 0.484 171 A N 1.252 124.090 122.820 0.030 0.000 1.930 171 A HA 0.061 4.381 4.320 0.000 0.000 0.217 171 A C 2.418 180.017 177.584 0.024 0.000 1.175 171 A CA 1.626 53.675 52.037 0.019 0.000 0.627 171 A CB -1.269 17.728 19.000 -0.005 0.000 0.815 171 A HN 0.587 nan 8.150 nan 0.000 0.443 172 S N -0.673 115.047 115.700 0.033 0.000 2.402 172 S HA -0.170 4.300 4.470 0.000 0.000 0.229 172 S C 1.985 176.619 174.600 0.056 0.000 1.021 172 S CA 1.668 59.892 58.200 0.039 0.000 0.974 172 S CB -0.258 62.975 63.200 0.055 0.000 0.800 172 S HN 0.622 nan 8.310 nan 0.000 0.484 173 E N 1.221 121.474 120.200 0.088 0.000 2.077 173 E HA -0.058 4.292 4.350 0.000 0.000 0.193 173 E C 1.940 178.614 176.600 0.124 0.000 0.989 173 E CA 1.077 57.565 56.400 0.145 0.000 0.800 173 E CB -0.516 29.287 29.700 0.172 0.000 0.746 173 E HN 0.517 nan 8.360 nan 0.000 0.452 174 L N -0.329 120.945 121.223 0.085 0.000 2.017 174 L HA -0.158 4.182 4.340 0.000 0.000 0.208 174 L C 2.292 179.168 176.870 0.011 0.000 1.073 174 L CA 1.414 56.293 54.840 0.064 0.000 0.745 174 L CB -0.591 41.498 42.059 0.051 0.000 0.894 174 L HN 0.315 nan 8.230 nan 0.000 0.432 175 A N -0.619 122.199 122.820 -0.005 0.000 1.892 175 A HA -0.261 4.059 4.320 0.000 0.000 0.218 175 A C 2.207 179.739 177.584 -0.087 0.000 1.188 175 A CA 2.558 54.573 52.037 -0.036 0.000 0.631 175 A CB -1.099 17.884 19.000 -0.028 0.000 0.822 175 A HN 0.480 nan 8.150 nan 0.000 0.447 176 T N 0.320 114.809 114.554 -0.108 0.000 2.684 176 T HA -0.081 4.269 4.350 0.000 0.000 0.267 176 T C 2.224 176.653 174.700 -0.452 0.000 1.036 176 T CA 1.831 63.788 62.100 -0.239 0.000 1.148 176 T CB -0.581 68.132 68.868 -0.257 0.000 0.863 176 T HN 0.658 nan 8.240 nan 0.000 0.436 177 A N 2.060 124.615 122.820 -0.442 0.000 1.873 177 A HA -0.117 4.203 4.320 0.000 0.000 0.218 177 A C 2.323 179.806 177.584 -0.169 0.000 1.193 177 A CA 1.920 53.712 52.037 -0.408 0.000 0.629 177 A CB -0.862 18.170 19.000 0.054 0.000 0.826 177 A HN 0.710 nan 8.150 nan 0.000 0.447 178 I N -2.490 118.027 120.570 -0.087 0.000 2.439 178 I HA -0.005 4.165 4.170 0.000 0.000 0.251 178 I C 2.553 178.616 176.117 -0.090 0.000 1.139 178 I CA 1.146 62.421 61.300 -0.042 0.000 1.438 178 I CB -0.923 37.078 38.000 0.001 0.000 1.085 178 I HN 0.220 nan 8.210 nan 0.000 0.427 179 A N 1.826 124.558 122.820 -0.147 0.000 1.908 179 A HA -0.176 4.144 4.320 0.000 0.000 0.218 179 A C 2.081 179.467 177.584 -0.331 0.000 1.181 179 A CA 1.712 53.618 52.037 -0.218 0.000 0.627 179 A CB -1.098 17.747 19.000 -0.259 0.000 0.818 179 A HN 0.428 nan 8.150 nan 0.000 0.445 180 F N -0.142 119.548 119.950 -0.433 0.000 2.163 180 F HA -0.092 4.435 4.527 0.000 0.000 0.297 180 F C 2.165 177.542 175.800 -0.705 0.000 1.094 180 F CA 1.639 59.263 58.000 -0.627 0.000 1.290 180 F CB -0.323 38.191 39.000 -0.810 0.000 1.017 180 F HN 0.323 nan 8.300 nan 0.000 0.483 181 D N 0.215 120.461 120.400 -0.258 0.000 2.104 181 D HA -0.232 4.408 4.640 0.000 0.000 0.194 181 D C 2.068 178.323 176.300 -0.075 0.000 0.994 181 D CA 1.506 55.454 54.000 -0.087 0.000 0.830 181 D CB -0.108 40.726 40.800 0.057 0.000 0.959 181 D HN 0.143 nan 8.370 nan 0.000 0.452 182 E N -0.269 119.884 120.200 -0.079 0.000 2.077 182 E HA -0.039 4.311 4.350 0.000 0.000 0.193 182 E C 1.906 178.460 176.600 -0.077 0.000 0.989 182 E CA 1.456 57.828 56.400 -0.047 0.000 0.800 182 E CB -0.569 29.126 29.700 -0.009 0.000 0.746 182 E HN 0.307 nan 8.360 nan 0.000 0.452 183 A N -0.166 122.564 122.820 -0.150 0.000 1.930 183 A HA -0.162 4.158 4.320 0.000 0.000 0.217 183 A C 2.384 179.910 177.584 -0.097 0.000 1.175 183 A CA 1.904 53.849 52.037 -0.152 0.000 0.627 183 A CB -0.974 17.867 19.000 -0.265 0.000 0.815 183 A HN 0.319 nan 8.150 nan 0.000 0.443 184 S N -0.370 115.265 115.700 -0.108 0.000 2.348 184 S HA -0.203 4.267 4.470 0.000 0.000 0.221 184 S C 2.189 176.815 174.600 0.044 0.000 1.033 184 S CA 1.577 59.784 58.200 0.012 0.000 1.010 184 S CB -0.337 62.915 63.200 0.088 0.000 0.891 184 S HN 0.623 nan 8.310 nan 0.000 0.442 185 R N 0.183 120.700 120.500 0.027 0.000 2.115 185 R HA 0.103 4.443 4.340 0.000 0.000 0.230 185 R C 2.417 178.723 176.300 0.011 0.000 1.111 185 R CA 1.213 57.329 56.100 0.027 0.000 0.976 185 R CB -0.190 30.119 30.300 0.013 0.000 0.870 185 R HN 0.375 nan 8.270 nan 0.000 0.445 186 R N 0.411 120.908 120.500 -0.005 0.000 2.310 186 R HA 0.092 4.432 4.340 0.000 0.000 0.202 186 R C 0.111 176.413 176.300 0.004 0.000 0.933 186 R CA -0.059 56.040 56.100 -0.001 0.000 1.054 186 R CB 0.031 30.322 30.300 -0.015 0.000 0.985 186 R HN 0.203 nan 8.270 nan 0.000 0.489 187 N N 0.620 119.324 118.700 0.008 0.000 2.740 187 N HA -0.139 4.601 4.740 0.000 0.000 0.248 187 N C -0.569 174.936 175.510 -0.009 0.000 1.062 187 N CA 1.238 54.294 53.050 0.010 0.000 0.704 187 N CB -0.908 37.588 38.487 0.015 0.000 0.968 187 N HN 0.159 nan 8.380 nan 0.000 0.547 188 V N -3.923 115.977 119.914 -0.024 0.000 3.164 188 V HA 0.680 4.800 4.120 0.000 0.000 0.313 188 V C 0.384 176.447 176.094 -0.051 0.000 1.188 188 V CA -0.950 61.328 62.300 -0.037 0.000 1.058 188 V CB 2.199 33.996 31.823 -0.043 0.000 1.110 188 V HN -0.141 nan 8.190 nan 0.000 0.453 189 D N 0.272 120.637 120.400 -0.057 0.000 2.432 189 D HA 0.644 5.284 4.640 0.000 0.000 0.258 189 D C -0.822 175.401 176.300 -0.129 0.000 1.146 189 D CA -0.120 53.837 54.000 -0.072 0.000 1.015 189 D CB 2.157 42.931 40.800 -0.043 0.000 1.107 189 D HN 0.718 nan 8.370 nan 0.000 0.529 190 L N 0.209 121.332 121.223 -0.166 0.000 2.385 190 L HA 0.436 4.776 4.340 0.000 0.000 0.273 190 L C -1.501 175.266 176.870 -0.171 0.000 0.990 190 L CA -0.661 54.025 54.840 -0.257 0.000 0.821 190 L CB 1.806 43.539 42.059 -0.544 0.000 1.279 190 L HN 0.025 nan 8.230 nan 0.000 0.412 191 V N 4.623 124.451 119.914 -0.143 0.000 2.334 191 V HA 0.616 4.736 4.120 0.000 0.000 0.281 191 V C 0.250 176.297 176.094 -0.078 0.000 1.016 191 V CA -0.439 61.812 62.300 -0.081 0.000 0.832 191 V CB 1.301 33.093 31.823 -0.051 0.000 0.999 191 V HN 0.834 nan 8.190 nan 0.000 0.439 192 A N 6.244 129.040 122.820 -0.040 0.000 2.252 192 A HA 0.777 5.097 4.320 0.000 0.000 0.309 192 A C -0.700 176.911 177.584 0.045 0.000 1.285 192 A CA -0.333 51.703 52.037 -0.002 0.000 0.900 192 A CB 0.557 19.581 19.000 0.039 0.000 1.157 192 A HN 0.905 nan 8.150 nan 0.000 0.536 193 L N 3.855 125.108 121.223 0.051 0.000 2.322 193 L HA 0.552 4.892 4.340 0.000 0.000 0.281 193 L C -0.534 176.422 176.870 0.142 0.000 1.014 193 L CA -0.512 54.377 54.840 0.082 0.000 0.815 193 L CB 1.284 43.367 42.059 0.040 0.000 1.247 193 L HN 0.841 nan 8.230 nan 0.000 0.421 194 H N 4.653 123.768 119.070 0.075 0.000 2.589 194 H HA 0.599 5.155 4.556 0.000 0.000 0.351 194 H C -1.472 173.936 175.328 0.134 0.000 1.074 194 H CA -0.652 55.453 56.048 0.097 0.000 1.203 194 H CB 2.066 31.897 29.762 0.115 0.000 1.558 194 H HN 0.821 nan 8.280 nan 0.000 0.522 195 A N 4.366 126.907 122.820 -0.466 0.000 2.274 195 A HA 0.086 4.406 4.320 0.000 0.000 0.309 195 A C 0.580 177.863 177.584 -0.503 0.000 1.226 195 A CA -0.750 51.104 52.037 -0.306 0.000 0.853 195 A CB 0.047 18.926 19.000 -0.201 0.000 1.146 195 A HN 0.965 nan 8.150 nan 0.000 0.518 196 W N 3.483 124.688 121.300 -0.159 0.000 2.335 196 W HA -0.072 4.588 4.660 0.000 0.000 0.311 196 W C 0.879 177.411 176.519 0.023 0.000 1.213 196 W CA 1.915 59.324 57.345 0.108 0.000 1.274 196 W CB 0.108 29.782 29.460 0.357 0.000 1.148 196 W HN 0.580 nan 8.180 nan 0.000 0.498 197 S N 0.376 115.900 115.700 -0.293 0.000 2.473 197 S HA 0.207 4.677 4.470 0.000 0.000 0.307 197 S C 0.472 174.892 174.600 -0.301 0.000 1.094 197 S CA -0.572 57.333 58.200 -0.492 0.000 1.070 197 S CB 1.117 63.924 63.200 -0.655 0.000 1.019 197 S HN 0.089 nan 8.310 nan 0.000 0.480 198 D N 2.006 122.260 120.400 -0.243 0.000 2.224 198 D HA 0.007 4.647 4.640 0.000 0.000 0.205 198 D C 1.123 177.324 176.300 -0.165 0.000 0.965 198 D CA 1.162 55.061 54.000 -0.169 0.000 0.852 198 D CB -0.159 40.573 40.800 -0.113 0.000 0.947 198 D HN 0.491 nan 8.370 nan 0.000 0.494 199 V N -1.314 118.483 119.914 -0.196 0.000 2.834 199 V HA 0.317 4.437 4.120 0.000 0.000 0.313 199 V C 0.308 176.204 176.094 -0.330 0.000 1.060 199 V CA -1.163 61.023 62.300 -0.191 0.000 0.989 199 V CB 1.991 33.756 31.823 -0.097 0.000 1.041 199 V HN -0.163 nan 8.190 nan 0.000 0.459 200 D N 0.905 121.125 120.400 -0.300 0.000 2.443 200 D HA 0.162 4.802 4.640 0.000 0.000 0.239 200 D C 0.256 176.114 176.300 -0.738 0.000 1.136 200 D CA 0.408 54.178 54.000 -0.384 0.000 0.879 200 D CB 1.905 42.557 40.800 -0.246 0.000 1.195 200 D HN 0.455 nan 8.370 nan 0.000 0.443 201 V N 2.368 121.826 119.914 -0.760 0.000 3.426 201 V HA -0.122 3.998 4.120 0.000 0.000 0.279 201 V C 2.165 177.895 176.094 -0.608 0.000 1.544 201 V CA 0.743 62.363 62.300 -1.134 0.000 1.017 201 V CB 0.252 31.618 31.823 -0.762 0.000 0.821 201 V HN 0.728 nan 8.190 nan 0.000 0.432 202 S N 0.639 116.118 115.700 -0.367 0.000 2.413 202 S HA -0.297 4.173 4.470 0.000 0.000 0.237 202 S C 1.409 175.963 174.600 -0.076 0.000 1.044 202 S CA 2.221 60.308 58.200 -0.189 0.000 1.024 202 S CB -0.254 62.857 63.200 -0.149 0.000 0.829 202 S HN 0.700 nan 8.310 nan 0.000 0.475 203 E N -0.611 119.565 120.200 -0.039 0.000 2.451 203 E HA 0.152 4.502 4.350 0.000 0.000 0.194 203 E C -0.943 175.852 176.600 0.325 0.000 1.027 203 E CA -0.565 55.905 56.400 0.116 0.000 0.914 203 E CB 0.293 30.062 29.700 0.114 0.000 1.054 203 E HN 0.534 nan 8.360 nan 0.000 0.461 204 W N 2.161 123.469 121.300 0.014 0.000 2.376 204 W HA 0.305 4.965 4.660 0.000 0.000 0.322 204 W C -2.014 174.529 176.519 0.041 0.000 1.160 204 W CA -3.035 54.329 57.345 0.032 0.000 1.218 204 W CB 0.177 29.669 29.460 0.053 0.000 1.205 204 W HN -0.025 nan 8.180 nan 0.000 0.559 205 P HA 0.354 nan 4.420 nan 0.000 0.290 205 P C 0.074 177.450 177.300 0.127 0.000 1.276 205 P CA -0.282 62.895 63.100 0.128 0.000 0.808 205 P CB 1.255 32.993 31.700 0.064 0.000 0.966 206 G N 3.171 112.038 108.800 0.112 0.000 2.381 206 G HA2 -0.209 3.751 3.960 0.000 0.000 0.281 206 G HA3 -0.209 3.751 3.960 0.000 0.000 0.281 206 G C 0.480 175.459 174.900 0.133 0.000 0.984 206 G CA 0.389 45.549 45.100 0.100 0.000 1.339 206 G HN 0.682 nan 8.290 nan 0.000 0.485 207 I N -2.265 118.396 120.570 0.152 0.000 3.194 207 I HA 0.390 4.560 4.170 0.000 0.000 0.271 207 I C 0.811 176.994 176.117 0.111 0.000 1.150 207 I CA 0.592 61.999 61.300 0.178 0.000 1.440 207 I CB 0.213 38.355 38.000 0.237 0.000 1.276 207 I HN 0.368 nan 8.210 nan 0.000 0.457 208 D N 1.204 121.668 120.400 0.107 0.000 4.161 208 D HA -0.234 4.406 4.640 0.000 0.000 0.246 208 D C 0.179 176.532 176.300 0.088 0.000 1.064 208 D CA 0.420 54.465 54.000 0.075 0.000 1.187 208 D CB -1.048 39.768 40.800 0.027 0.000 0.871 208 D HN 0.730 nan 8.370 nan 0.000 0.413 209 W N 3.167 124.406 121.300 -0.101 0.000 2.408 209 W HA -0.003 4.657 4.660 0.000 0.000 0.311 209 W C -1.100 175.334 176.519 -0.141 0.000 1.190 209 W CA 1.195 58.451 57.345 -0.148 0.000 1.321 209 W CB -0.823 28.583 29.460 -0.091 0.000 1.143 209 W HN 0.361 nan 8.180 nan 0.000 0.501 210 P HA -0.229 nan 4.420 nan 0.000 0.217 210 P C 1.468 178.550 177.300 -0.364 0.000 1.151 210 P CA 3.295 66.182 63.100 -0.355 0.000 0.849 210 P CB -0.501 31.112 31.700 -0.145 0.000 0.787 211 A N -1.439 121.229 122.820 -0.254 0.000 1.897 211 A HA -0.110 4.210 4.320 0.000 0.000 0.215 211 A C 2.211 179.621 177.584 -0.290 0.000 1.181 211 A CA 2.061 53.970 52.037 -0.213 0.000 0.620 211 A CB -1.653 17.273 19.000 -0.124 0.000 0.821 211 A HN 0.151 nan 8.150 nan 0.000 0.443 212 T N -0.474 113.850 114.554 -0.383 0.000 2.857 212 T HA -0.141 4.209 4.350 0.000 0.000 0.266 212 T C 2.070 176.372 174.700 -0.664 0.000 1.048 212 T CA 1.473 63.278 62.100 -0.491 0.000 1.139 212 T CB -0.193 68.310 68.868 -0.608 0.000 0.874 212 T HN 0.641 nan 8.240 nan 0.000 0.455 213 Q N 0.863 120.024 119.800 -1.064 0.000 2.084 213 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 213 Q C 2.375 178.081 176.000 -0.491 0.000 0.978 213 Q CA 1.536 56.706 55.803 -1.056 0.000 0.844 213 Q CB -0.158 27.666 28.738 -1.524 0.000 0.898 213 Q HN 0.388 nan 8.270 nan 0.000 0.426 214 S N 0.442 115.900 115.700 -0.404 0.000 2.382 214 S HA -0.175 4.295 4.470 0.000 0.000 0.228 214 S C 1.698 176.200 174.600 -0.164 0.000 1.027 214 S CA 1.417 59.477 58.200 -0.233 0.000 0.991 214 S CB -0.236 62.849 63.200 -0.192 0.000 0.823 214 S HN 0.375 nan 8.310 nan 0.000 0.469 215 M N 2.078 121.574 119.600 -0.173 0.000 2.200 215 M HA 0.146 4.626 4.480 0.000 0.000 0.265 215 M C 1.983 178.241 176.300 -0.071 0.000 1.066 215 M CA 1.182 56.421 55.300 -0.102 0.000 1.127 215 M CB -0.977 31.570 32.600 -0.087 0.000 1.379 215 M HN 0.235 nan 8.290 nan 0.000 0.420 216 A N -0.342 122.425 122.820 -0.089 0.000 1.877 216 A HA -0.179 4.141 4.320 0.000 0.000 0.216 216 A C 2.047 179.618 177.584 -0.021 0.000 1.186 216 A CA 1.909 53.938 52.037 -0.013 0.000 0.620 216 A CB -0.913 18.130 19.000 0.072 0.000 0.822 216 A HN 0.636 nan 8.150 nan 0.000 0.443 217 E N -0.845 119.328 120.200 -0.046 0.000 2.160 217 E HA -0.258 4.092 4.350 0.000 0.000 0.195 217 E C 2.186 178.776 176.600 -0.017 0.000 0.991 217 E CA 1.347 57.733 56.400 -0.024 0.000 0.810 217 E CB -0.099 29.571 29.700 -0.050 0.000 0.742 217 E HN 0.808 nan 8.360 nan 0.000 0.466 218 Q N 0.412 120.194 119.800 -0.030 0.000 2.163 218 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 218 Q C 2.165 178.159 176.000 -0.009 0.000 0.954 218 Q CA 0.771 56.563 55.803 -0.019 0.000 0.851 218 Q CB 0.412 29.133 28.738 -0.028 0.000 0.928 218 Q HN 0.143 nan 8.270 nan 0.000 0.459 219 V N 1.390 121.295 119.914 -0.014 0.000 2.427 219 V HA -0.249 3.871 4.120 0.000 0.000 0.248 219 V C 2.358 178.446 176.094 -0.009 0.000 1.051 219 V CA 1.193 63.487 62.300 -0.010 0.000 1.048 219 V CB -0.589 31.225 31.823 -0.015 0.000 0.666 219 V HN 0.429 nan 8.190 nan 0.000 0.456 220 L N 0.329 121.542 121.223 -0.017 0.000 1.989 220 L HA -0.208 4.132 4.340 0.000 0.000 0.211 220 L C 2.686 179.585 176.870 0.049 0.000 1.071 220 L CA 2.090 56.933 54.840 0.006 0.000 0.749 220 L CB -0.630 41.439 42.059 0.017 0.000 0.890 220 L HN 0.383 nan 8.230 nan 0.000 0.431 221 A N -0.759 122.087 122.820 0.042 0.000 1.940 221 A HA -0.296 4.024 4.320 0.000 0.000 0.219 221 A C 2.139 179.755 177.584 0.053 0.000 1.176 221 A CA 2.022 54.092 52.037 0.055 0.000 0.631 221 A CB -0.553 18.469 19.000 0.037 0.000 0.814 221 A HN 0.579 nan 8.150 nan 0.000 0.446 222 E N -0.697 119.523 120.200 0.033 0.000 2.152 222 E HA -0.127 4.223 4.350 0.000 0.000 0.192 222 E C 2.290 178.910 176.600 0.034 0.000 0.983 222 E CA 0.605 57.019 56.400 0.024 0.000 0.818 222 E CB -0.009 29.698 29.700 0.011 0.000 0.758 222 E HN 0.583 nan 8.360 nan 0.000 0.467 223 R N -0.067 120.465 120.500 0.053 0.000 2.075 223 R HA -0.011 4.329 4.340 0.000 0.000 0.226 223 R C 2.421 178.812 176.300 0.152 0.000 1.114 223 R CA 0.727 56.877 56.100 0.083 0.000 0.972 223 R CB -0.124 30.227 30.300 0.086 0.000 0.869 223 R HN 0.241 nan 8.270 nan 0.000 0.437 224 L N 0.939 122.270 121.223 0.180 0.000 2.240 224 L HA 0.081 4.421 4.340 0.000 0.000 0.211 224 L C 1.091 178.073 176.870 0.187 0.000 1.106 224 L CA -0.192 54.814 54.840 0.277 0.000 0.793 224 L CB -0.397 41.828 42.059 0.277 0.000 0.927 224 L HN 0.075 nan 8.230 nan 0.000 0.446 225 A N 0.193 123.070 122.820 0.095 0.000 2.546 225 A HA 0.368 4.688 4.320 0.000 0.000 0.243 225 A C 1.266 178.821 177.584 -0.048 0.000 1.063 225 A CA 0.885 52.942 52.037 0.033 0.000 0.757 225 A CB -0.143 18.866 19.000 0.015 0.000 0.991 225 A HN 0.550 nan 8.150 nan 0.000 0.503 226 G N 1.440 110.184 108.800 -0.092 0.000 2.493 226 G HA2 -0.298 3.662 3.960 0.000 0.000 0.206 226 G HA3 -0.298 3.662 3.960 0.000 0.000 0.206 226 G C 0.908 175.622 174.900 -0.311 0.000 1.109 226 G CA 0.514 45.474 45.100 -0.234 0.000 0.689 226 G HN 0.698 nan 8.290 nan 0.000 0.516 227 W N 1.011 122.180 121.300 -0.218 0.000 2.407 227 W HA 0.220 4.880 4.660 0.000 0.000 0.305 227 W C 2.834 179.174 176.519 -0.297 0.000 1.196 227 W CA 1.478 58.564 57.345 -0.432 0.000 1.311 227 W CB -0.235 28.616 29.460 -1.016 0.000 1.135 227 W HN 0.423 nan 8.180 nan 0.000 0.514 228 Q N 1.168 121.012 119.800 0.074 0.000 2.135 228 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 228 Q C 1.823 177.881 176.000 0.096 0.000 0.981 228 Q CA 2.071 57.972 55.803 0.163 0.000 0.856 228 Q CB -0.377 28.456 28.738 0.159 0.000 0.902 228 Q HN 0.361 nan 8.270 nan 0.000 0.425 229 E N -0.654 119.553 120.200 0.011 0.000 2.106 229 E HA -0.151 4.199 4.350 0.000 0.000 0.192 229 E C 1.932 178.488 176.600 -0.073 0.000 0.984 229 E CA 0.787 57.167 56.400 -0.034 0.000 0.806 229 E CB -0.021 29.632 29.700 -0.078 0.000 0.750 229 E HN 0.261 nan 8.360 nan 0.000 0.458 230 R N -0.855 119.571 120.500 -0.123 0.000 2.161 230 R HA -0.032 4.308 4.340 0.000 0.000 0.213 230 R C -0.049 176.024 176.300 -0.378 0.000 1.055 230 R CA 0.638 56.570 56.100 -0.279 0.000 0.996 230 R CB 0.331 30.406 30.300 -0.375 0.000 0.901 230 R HN 0.122 nan 8.270 nan 0.000 0.456 231 Y N 0.346 120.692 120.300 0.076 0.000 2.658 231 Y HA 0.313 4.863 4.550 0.000 0.000 0.362 231 Y C -1.804 174.179 175.900 0.139 0.000 1.017 231 Y CA -2.527 55.660 58.100 0.145 0.000 1.134 231 Y CB 1.638 40.266 38.460 0.280 0.000 1.144 231 Y HN 0.078 nan 8.280 nan 0.000 0.655 232 P HA -0.145 nan 4.420 nan 0.000 0.220 232 P C 0.693 178.079 177.300 0.144 0.000 1.148 232 P CA 1.429 64.608 63.100 0.132 0.000 0.803 232 P CB 0.602 32.346 31.700 0.072 0.000 0.782 233 N N -0.312 118.487 118.700 0.165 0.000 2.412 233 N HA 0.006 4.746 4.740 0.000 0.000 0.184 233 N C 0.341 175.930 175.510 0.131 0.000 1.101 233 N CA 0.192 53.320 53.050 0.130 0.000 0.881 233 N CB 0.408 38.964 38.487 0.114 0.000 0.969 233 N HN 0.091 nan 8.380 nan 0.000 0.459 234 V N 1.280 121.305 119.914 0.186 0.000 2.364 234 V HA 0.579 4.699 4.120 0.000 0.000 0.272 234 V C -0.247 175.924 176.094 0.129 0.000 1.036 234 V CA -0.871 61.509 62.300 0.133 0.000 0.880 234 V CB 0.512 32.404 31.823 0.115 0.000 0.991 234 V HN 0.146 nan 8.190 nan 0.000 0.460 235 A N 8.308 131.167 122.820 0.065 0.000 2.395 235 A HA 0.553 4.873 4.320 0.000 0.000 0.286 235 A C 0.080 177.686 177.584 0.037 0.000 1.193 235 A CA -0.307 51.765 52.037 0.058 0.000 0.852 235 A CB -0.309 18.711 19.000 0.034 0.000 1.118 235 A HN 0.890 nan 8.150 nan 0.000 0.524 236 I N 1.999 122.616 120.570 0.078 0.000 2.519 236 I HA 0.245 4.415 4.170 0.000 0.000 0.287 236 I C 0.444 176.584 176.117 0.038 0.000 1.047 236 I CA 0.257 61.593 61.300 0.061 0.000 1.381 236 I CB 1.411 39.508 38.000 0.162 0.000 1.417 236 I HN 0.484 nan 8.210 nan 0.000 0.540 237 T N 5.936 120.497 114.554 0.012 0.000 2.881 237 T HA 0.404 4.754 4.350 0.000 0.000 0.291 237 T C -0.403 174.312 174.700 0.024 0.000 0.990 237 T CA -0.719 61.391 62.100 0.016 0.000 0.976 237 T CB 0.842 69.711 68.868 0.001 0.000 0.970 237 T HN 0.450 nan 8.240 nan 0.000 0.438 238 R N 2.062 122.586 120.500 0.039 0.000 2.265 238 R HA 0.692 5.032 4.340 0.000 0.000 0.319 238 R C -0.951 175.380 176.300 0.052 0.000 1.006 238 R CA -0.731 55.400 56.100 0.052 0.000 0.880 238 R CB 1.401 31.736 30.300 0.058 0.000 1.077 238 R HN 0.307 nan 8.270 nan 0.000 0.454 239 V N 3.988 123.942 119.914 0.068 0.000 2.483 239 V HA 0.303 4.423 4.120 0.000 0.000 0.297 239 V C -0.406 175.765 176.094 0.127 0.000 1.027 239 V CA -0.853 61.495 62.300 0.080 0.000 0.855 239 V CB 1.996 33.856 31.823 0.062 0.000 0.995 239 V HN 0.458 nan 8.190 nan 0.000 0.424 240 V N 6.003 126.007 119.914 0.150 0.000 2.384 240 V HA 0.588 4.708 4.120 0.000 0.000 0.287 240 V C 0.010 176.301 176.094 0.328 0.000 1.020 240 V CA -0.470 61.975 62.300 0.242 0.000 0.850 240 V CB 1.863 33.813 31.823 0.212 0.000 0.987 240 V HN 0.751 nan 8.190 nan 0.000 0.436 241 V N 2.966 123.070 119.914 0.316 0.000 2.994 241 V HA 0.621 4.741 4.120 0.000 0.000 0.318 241 V C 1.082 177.321 176.094 0.242 0.000 1.085 241 V CA -0.757 61.709 62.300 0.277 0.000 0.998 241 V CB 1.726 33.603 31.823 0.090 0.000 1.063 241 V HN 0.679 nan 8.190 nan 0.000 0.447 242 R N 0.802 121.206 120.500 -0.160 0.000 2.070 242 R HA 0.005 4.345 4.340 0.000 0.000 0.232 242 R C 0.519 176.732 176.300 -0.145 0.000 1.138 242 R CA 2.346 58.115 56.100 -0.552 0.000 0.936 242 R CB 0.014 29.798 30.300 -0.860 0.000 0.839 242 R HN 1.084 nan 8.270 nan 0.000 0.429 243 D N -2.968 117.324 120.400 -0.181 0.000 3.057 243 D HA 0.043 4.683 4.640 0.000 0.000 0.328 243 D C -1.051 175.157 176.300 -0.155 0.000 1.317 243 D CA -0.684 53.206 54.000 -0.183 0.000 0.973 243 D CB -0.066 40.577 40.800 -0.262 0.000 1.424 243 D HN 0.138 nan 8.370 nan 0.000 0.569 244 Q N -0.093 119.611 119.800 -0.159 0.000 2.454 244 Q HA -0.116 4.224 4.340 0.000 0.000 0.341 244 Q C -1.761 174.178 176.000 -0.101 0.000 1.437 244 Q CA 0.464 56.192 55.803 -0.125 0.000 0.935 244 Q CB -1.086 27.581 28.738 -0.118 0.000 1.164 244 Q HN 0.445 nan 8.270 nan 0.000 0.373 245 P HA -0.193 nan 4.420 nan 0.000 0.217 245 P C 1.129 178.388 177.300 -0.068 0.000 1.151 245 P CA 1.782 64.831 63.100 -0.086 0.000 0.828 245 P CB 0.084 31.725 31.700 -0.098 0.000 0.788 246 A N 0.700 123.479 122.820 -0.069 0.000 1.858 246 A HA -0.185 4.135 4.320 0.000 0.000 0.216 246 A C 2.548 180.097 177.584 -0.058 0.000 1.190 246 A CA 1.783 53.784 52.037 -0.060 0.000 0.617 246 A CB -1.367 17.597 19.000 -0.060 0.000 0.827 246 A HN 0.047 nan 8.150 nan 0.000 0.443 247 R N -1.083 119.379 120.500 -0.062 0.000 2.115 247 R HA -0.115 4.225 4.340 0.000 0.000 0.230 247 R C 2.325 178.593 176.300 -0.054 0.000 1.111 247 R CA 1.258 57.323 56.100 -0.059 0.000 0.976 247 R CB -0.152 30.110 30.300 -0.063 0.000 0.870 247 R HN 0.527 nan 8.270 nan 0.000 0.445 248 Q N 0.391 120.160 119.800 -0.053 0.000 2.046 248 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 248 Q C 2.243 178.222 176.000 -0.036 0.000 0.975 248 Q CA 1.280 57.059 55.803 -0.041 0.000 0.836 248 Q CB -0.122 28.594 28.738 -0.037 0.000 0.896 248 Q HN 0.394 nan 8.270 nan 0.000 0.428 249 L N -0.252 120.948 121.223 -0.039 0.000 2.017 249 L HA -0.166 4.174 4.340 0.000 0.000 0.208 249 L C 2.499 179.344 176.870 -0.042 0.000 1.073 249 L CA 0.764 55.582 54.840 -0.037 0.000 0.745 249 L CB -0.602 41.434 42.059 -0.039 0.000 0.894 249 L HN 0.011 nan 8.230 nan 0.000 0.432 250 V N -0.272 119.613 119.914 -0.049 0.000 2.332 250 V HA -0.329 3.791 4.120 0.000 0.000 0.248 250 V C 2.499 178.559 176.094 -0.055 0.000 1.055 250 V CA 2.051 64.316 62.300 -0.058 0.000 1.038 250 V CB -0.485 31.299 31.823 -0.065 0.000 0.651 250 V HN 0.489 nan 8.190 nan 0.000 0.450 251 Q N 0.738 120.510 119.800 -0.048 0.000 2.050 251 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 251 Q C 2.209 178.188 176.000 -0.035 0.000 0.980 251 Q CA 1.846 57.624 55.803 -0.042 0.000 0.840 251 Q CB -0.337 28.378 28.738 -0.037 0.000 0.898 251 Q HN 0.558 nan 8.270 nan 0.000 0.424 252 R N -0.010 120.471 120.500 -0.031 0.000 2.280 252 R HA 0.013 4.353 4.340 0.000 0.000 0.207 252 R C 2.305 178.588 176.300 -0.028 0.000 1.043 252 R CA 0.843 56.928 56.100 -0.025 0.000 1.006 252 R CB -0.185 30.103 30.300 -0.020 0.000 0.885 252 R HN 0.436 nan 8.270 nan 0.000 0.467 253 S N 0.979 116.658 115.700 -0.035 0.000 2.442 253 S HA -0.133 4.337 4.470 0.000 0.000 0.236 253 S C 1.438 176.020 174.600 -0.030 0.000 1.007 253 S CA 0.862 59.042 58.200 -0.034 0.000 0.965 253 S CB -0.051 63.123 63.200 -0.044 0.000 0.773 253 S HN 0.364 nan 8.310 nan 0.000 0.504 254 E N 0.816 120.996 120.200 -0.033 0.000 2.409 254 E HA -0.044 4.306 4.350 0.000 0.000 0.198 254 E C 0.922 177.510 176.600 -0.019 0.000 1.024 254 E CA 0.883 57.266 56.400 -0.028 0.000 0.861 254 E CB -0.063 29.619 29.700 -0.031 0.000 0.788 254 E HN 0.701 nan 8.360 nan 0.000 0.521 255 E N -0.315 119.874 120.200 -0.019 0.000 2.758 255 E HA 0.243 4.593 4.350 0.000 0.000 0.215 255 E C -0.695 175.895 176.600 -0.016 0.000 0.985 255 E CA -0.315 56.076 56.400 -0.016 0.000 1.102 255 E CB 1.352 31.043 29.700 -0.015 0.000 1.042 255 E HN 0.110 nan 8.360 nan 0.000 0.480 256 A N 0.822 123.633 122.820 -0.015 0.000 2.350 256 A HA 0.373 4.693 4.320 0.000 0.000 0.318 256 A C 0.448 178.034 177.584 0.004 0.000 1.132 256 A CA -0.589 51.440 52.037 -0.014 0.000 0.811 256 A CB 0.957 19.943 19.000 -0.022 0.000 1.313 256 A HN 0.181 nan 8.150 nan 0.000 0.454 257 Q N -0.370 119.440 119.800 0.015 0.000 2.282 257 Q HA 0.496 4.836 4.340 0.000 0.000 0.206 257 Q C -0.563 175.487 176.000 0.083 0.000 0.878 257 Q CA 0.119 55.952 55.803 0.050 0.000 0.944 257 Q CB 0.308 29.079 28.738 0.054 0.000 1.100 257 Q HN 0.450 nan 8.270 nan 0.000 0.509 258 L N 0.355 121.606 121.223 0.047 0.000 2.592 258 L HA 0.469 4.809 4.340 0.000 0.000 0.258 258 L C -1.895 174.973 176.870 -0.003 0.000 0.926 258 L CA -0.755 54.115 54.840 0.049 0.000 0.885 258 L CB 2.590 44.711 42.059 0.103 0.000 1.380 258 L HN -0.065 nan 8.230 nan 0.000 0.415 259 V N 4.420 124.321 119.914 -0.021 0.000 2.555 259 V HA 0.771 4.891 4.120 0.000 0.000 0.302 259 V C -0.759 175.306 176.094 -0.049 0.000 1.038 259 V CA -0.724 61.553 62.300 -0.038 0.000 0.887 259 V CB 2.004 33.806 31.823 -0.035 0.000 0.991 259 V HN 0.509 nan 8.190 nan 0.000 0.434 260 V N 5.078 124.958 119.914 -0.056 0.000 2.531 260 V HA 0.760 4.880 4.120 0.000 0.000 0.301 260 V C -0.314 175.749 176.094 -0.052 0.000 1.034 260 V CA -0.533 61.733 62.300 -0.057 0.000 0.865 260 V CB 1.857 33.641 31.823 -0.065 0.000 0.995 260 V HN 0.808 nan 8.190 nan 0.000 0.424 261 V N 1.617 121.502 119.914 -0.047 0.000 3.130 261 V HA 1.043 5.163 4.120 0.000 0.000 0.310 261 V C 0.335 176.406 176.094 -0.038 0.000 1.158 261 V CA -0.405 61.872 62.300 -0.039 0.000 1.029 261 V CB 1.747 33.546 31.823 -0.041 0.000 1.057 261 V HN 0.918 nan 8.190 nan 0.000 0.436 262 G N 0.528 109.310 108.800 -0.030 0.000 2.562 262 G HA2 0.453 4.414 3.960 0.000 0.000 0.275 262 G HA3 0.453 4.414 3.960 0.000 0.000 0.275 262 G C 0.911 175.784 174.900 -0.045 0.000 1.196 262 G CA 0.128 45.210 45.100 -0.030 0.000 0.908 262 G HN 1.612 nan 8.290 nan 0.000 0.524 263 S N -0.671 114.998 115.700 -0.051 0.000 2.446 263 S HA 0.171 4.641 4.470 0.000 0.000 0.225 263 S C 1.067 175.620 174.600 -0.079 0.000 1.016 263 S CA 0.321 58.479 58.200 -0.071 0.000 0.943 263 S CB 0.106 63.258 63.200 -0.080 0.000 0.786 263 S HN 0.374 nan 8.310 nan 0.000 0.508 264 R N 0.311 120.771 120.500 -0.067 0.000 2.854 264 R HA 0.780 5.120 4.340 0.000 0.000 0.271 264 R C 0.295 176.564 176.300 -0.052 0.000 0.996 264 R CA -0.091 55.964 56.100 -0.075 0.000 0.961 264 R CB 1.476 31.731 30.300 -0.074 0.000 1.182 264 R HN 0.354 nan 8.270 nan 0.000 0.479 265 G N -0.135 108.631 108.800 -0.056 0.000 3.262 265 G HA2 0.275 4.235 3.960 0.000 0.000 0.229 265 G HA3 0.275 4.235 3.960 0.000 0.000 0.229 265 G C 0.255 175.142 174.900 -0.022 0.000 1.280 265 G CA -0.523 44.558 45.100 -0.031 0.000 0.951 265 G HN 0.500 nan 8.290 nan 0.000 0.589 266 R N -0.689 119.806 120.500 -0.007 0.000 2.276 266 R HA 0.254 4.594 4.340 0.000 0.000 0.196 266 R C 1.255 177.549 176.300 -0.009 0.000 0.961 266 R CA 0.727 56.828 56.100 0.002 0.000 1.024 266 R CB -0.075 30.239 30.300 0.023 0.000 0.940 266 R HN 0.444 nan 8.270 nan 0.000 0.480 267 G N 0.572 109.357 108.800 -0.026 0.000 3.137 267 G HA2 0.467 4.427 3.960 0.000 0.000 0.163 267 G HA3 0.467 4.427 3.960 0.000 0.000 0.163 267 G C 0.187 175.057 174.900 -0.050 0.000 1.602 267 G CA -0.205 44.880 45.100 -0.025 0.000 1.067 267 G HN 0.495 nan 8.290 nan 0.000 0.568 268 G N -1.530 107.226 108.800 -0.073 0.000 2.645 268 G HA2 0.232 4.192 3.960 0.000 0.000 0.246 268 G HA3 0.232 4.192 3.960 0.000 0.000 0.246 268 G C -0.303 174.542 174.900 -0.092 0.000 1.322 268 G CA 0.632 45.598 45.100 -0.223 0.000 0.898 268 G HN 1.885 nan 8.290 nan 0.000 0.573 269 Y N -3.709 116.585 120.300 -0.011 0.000 2.689 269 Y HA 0.802 5.352 4.550 0.000 0.000 0.333 269 Y C 0.312 176.208 175.900 -0.007 0.000 1.190 269 Y CA -0.989 57.107 58.100 -0.007 0.000 1.063 269 Y CB 0.509 38.965 38.460 -0.007 0.000 1.294 269 Y HN 1.696 nan 8.280 nan 0.000 0.466 270 A N 0.594 123.547 122.820 0.222 0.000 2.477 270 A HA 0.476 4.796 4.320 0.000 0.000 0.246 270 A C 1.325 179.021 177.584 0.187 0.000 1.078 270 A CA 0.708 52.824 52.037 0.132 0.000 0.770 270 A CB -1.069 17.988 19.000 0.095 0.000 1.011 270 A HN 2.130 nan 8.150 nan 0.000 0.494 271 G N 1.144 110.002 108.800 0.097 0.000 2.195 271 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 271 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 271 G C 0.406 175.350 174.900 0.074 0.000 0.984 271 G CA 0.341 45.501 45.100 0.100 0.000 0.633 271 G HN 1.015 nan 8.290 nan 0.000 0.525 272 M N 1.297 120.883 119.600 -0.023 0.000 2.219 272 M HA 0.523 5.003 4.480 0.000 0.000 0.353 272 M C 1.412 177.621 176.300 -0.152 0.000 1.304 272 M CA -0.031 55.157 55.300 -0.188 0.000 1.115 272 M CB 0.494 32.696 32.600 -0.664 0.000 1.664 272 M HN 0.173 nan 8.290 nan 0.000 0.459 273 L N 4.839 125.981 121.223 -0.135 0.000 2.408 273 L HA 0.272 4.612 4.340 0.000 0.000 0.215 273 L C 0.185 176.951 176.870 -0.174 0.000 1.081 273 L CA -0.071 54.667 54.840 -0.170 0.000 0.840 273 L CB 0.463 42.378 42.059 -0.241 0.000 1.002 273 L HN 0.562 nan 8.230 nan 0.000 0.468 274 V N -0.097 119.723 119.914 -0.158 0.000 2.777 274 V HA 0.668 4.788 4.120 0.000 0.000 0.306 274 V C -0.136 175.876 176.094 -0.137 0.000 1.112 274 V CA -0.676 61.541 62.300 -0.138 0.000 0.917 274 V CB 1.734 33.485 31.823 -0.120 0.000 1.018 274 V HN 0.097 nan 8.190 nan 0.000 0.426 275 G N 3.111 111.833 108.800 -0.130 0.000 2.636 275 G HA2 0.346 4.306 3.960 0.000 0.000 0.246 275 G HA3 0.346 4.306 3.960 0.000 0.000 0.246 275 G C 1.138 175.984 174.900 -0.090 0.000 1.216 275 G CA 0.288 45.312 45.100 -0.126 0.000 0.854 275 G HN 1.471 nan 8.290 nan 0.000 0.572 276 S N -0.219 115.436 115.700 -0.075 0.000 2.428 276 S HA -0.107 4.363 4.470 0.000 0.000 0.230 276 S C 2.136 176.704 174.600 -0.053 0.000 1.014 276 S CA 1.136 59.304 58.200 -0.052 0.000 0.957 276 S CB -0.090 63.089 63.200 -0.035 0.000 0.784 276 S HN 0.261 nan 8.310 nan 0.000 0.499 277 V N 2.291 122.170 119.914 -0.058 0.000 2.323 277 V HA 0.038 4.158 4.120 0.000 0.000 0.244 277 V C 2.935 178.997 176.094 -0.054 0.000 1.041 277 V CA 1.700 63.966 62.300 -0.056 0.000 1.025 277 V CB -1.600 30.189 31.823 -0.057 0.000 0.656 277 V HN 0.621 nan 8.190 nan 0.000 0.451 278 G N -0.675 108.090 108.800 -0.058 0.000 2.476 278 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 278 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 278 G C 1.547 176.414 174.900 -0.055 0.000 1.164 278 G CA 1.185 46.250 45.100 -0.058 0.000 0.768 278 G HN 0.563 nan 8.290 nan 0.000 0.560 279 E N -0.412 119.754 120.200 -0.057 0.000 2.072 279 E HA -0.084 4.266 4.350 0.000 0.000 0.190 279 E C 2.640 179.216 176.600 -0.040 0.000 0.982 279 E CA 1.313 57.683 56.400 -0.050 0.000 0.803 279 E CB -0.013 29.656 29.700 -0.051 0.000 0.755 279 E HN 0.373 nan 8.360 nan 0.000 0.453 280 T N 0.433 114.961 114.554 -0.042 0.000 2.746 280 T HA -0.118 4.232 4.350 0.000 0.000 0.267 280 T C 1.917 176.594 174.700 -0.038 0.000 1.039 280 T CA 1.161 63.236 62.100 -0.041 0.000 1.142 280 T CB -0.145 68.696 68.868 -0.046 0.000 0.866 280 T HN 0.010 nan 8.240 nan 0.000 0.444 281 V N 1.787 121.677 119.914 -0.039 0.000 2.295 281 V HA -0.171 3.949 4.120 0.000 0.000 0.246 281 V C 2.931 179.020 176.094 -0.008 0.000 1.049 281 V CA 1.675 63.954 62.300 -0.034 0.000 1.024 281 V CB -1.261 30.539 31.823 -0.038 0.000 0.648 281 V HN 0.531 nan 8.190 nan 0.000 0.447 282 A N 0.579 123.394 122.820 -0.008 0.000 1.917 282 A HA -0.311 4.009 4.320 0.000 0.000 0.219 282 A C 2.213 179.858 177.584 0.102 0.000 1.182 282 A CA 2.284 54.330 52.037 0.014 0.000 0.633 282 A CB -0.452 18.527 19.000 -0.035 0.000 0.819 282 A HN 0.793 nan 8.150 nan 0.000 0.448 283 Q N -2.058 117.777 119.800 0.057 0.000 2.376 283 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 283 Q C 1.165 177.174 176.000 0.014 0.000 0.921 283 Q CA 0.488 56.340 55.803 0.083 0.000 0.911 283 Q CB -0.022 28.721 28.738 0.009 0.000 1.032 283 Q HN 0.424 nan 8.270 nan 0.000 0.510 284 L N 0.551 121.742 121.223 -0.053 0.000 2.638 284 L HA 0.417 4.757 4.340 0.000 0.000 0.232 284 L C 0.875 177.623 176.870 -0.203 0.000 1.099 284 L CA 0.040 54.805 54.840 -0.125 0.000 0.883 284 L CB -0.403 41.604 42.059 -0.087 0.000 1.136 284 L HN 0.188 nan 8.230 nan 0.000 0.492 285 A N -0.020 122.688 122.820 -0.187 0.000 2.466 285 A HA 0.161 4.481 4.320 0.000 0.000 0.238 285 A C 1.089 178.472 177.584 -0.335 0.000 1.074 285 A CA -0.000 51.931 52.037 -0.177 0.000 0.774 285 A CB 0.266 19.236 19.000 -0.050 0.000 1.015 285 A HN 0.149 nan 8.150 nan 0.000 0.498 286 R N 0.008 120.396 120.500 -0.186 0.000 2.427 286 R HA 0.143 4.483 4.340 0.000 0.000 0.262 286 R C 0.132 176.393 176.300 -0.065 0.000 0.943 286 R CA 0.914 56.917 56.100 -0.161 0.000 1.081 286 R CB -0.687 29.552 30.300 -0.101 0.000 1.166 286 R HN 0.973 nan 8.270 nan 0.000 0.534 287 T N -3.826 110.721 114.554 -0.012 0.000 2.787 287 T HA 0.511 4.861 4.350 0.000 0.000 0.297 287 T C -3.067 171.689 174.700 0.094 0.000 1.221 287 T CA -2.332 59.800 62.100 0.053 0.000 1.006 287 T CB 2.554 71.438 68.868 0.028 0.000 1.328 287 T HN -0.293 nan 8.240 nan 0.000 0.509 288 P HA 0.293 nan 4.420 nan 0.000 0.264 288 P C -0.960 176.248 177.300 -0.154 0.000 1.183 288 P CA -0.225 62.759 63.100 -0.192 0.000 0.763 288 P CB 0.325 31.783 31.700 -0.403 0.000 0.807 289 V N 5.570 125.362 119.914 -0.204 0.000 2.444 289 V HA 0.338 4.458 4.120 0.000 0.000 0.294 289 V C 0.277 176.254 176.094 -0.194 0.000 1.022 289 V CA -0.483 61.735 62.300 -0.138 0.000 0.850 289 V CB 1.471 33.258 31.823 -0.059 0.000 0.992 289 V HN 0.377 nan 8.190 nan 0.000 0.426 290 I N 5.143 125.624 120.570 -0.147 0.000 2.325 290 I HA 0.367 4.537 4.170 0.000 0.000 0.291 290 I C -0.378 175.688 176.117 -0.084 0.000 1.019 290 I CA -0.576 60.649 61.300 -0.124 0.000 1.302 290 I CB 1.659 39.619 38.000 -0.067 0.000 1.401 290 I HN 0.260 nan 8.210 nan 0.000 0.485 291 V N 6.485 126.349 119.914 -0.082 0.000 2.347 291 V HA 0.401 4.521 4.120 0.000 0.000 0.280 291 V C 0.610 176.674 176.094 -0.049 0.000 1.021 291 V CA -0.655 61.606 62.300 -0.065 0.000 0.847 291 V CB 1.336 33.116 31.823 -0.073 0.000 0.990 291 V HN 0.846 nan 8.190 nan 0.000 0.444 292 A N 6.967 129.764 122.820 -0.038 0.000 2.409 292 A HA 0.666 4.986 4.320 0.000 0.000 0.267 292 A C 0.299 177.868 177.584 -0.025 0.000 1.127 292 A CA -0.163 51.861 52.037 -0.022 0.000 0.795 292 A CB 0.171 19.165 19.000 -0.011 0.000 1.061 292 A HN 0.845 nan 8.150 nan 0.000 0.502 293 R N 2.361 122.851 120.500 -0.018 0.000 2.686 293 R HA 0.406 4.747 4.340 0.000 0.000 0.283 293 R C -0.605 175.693 176.300 -0.003 0.000 0.978 293 R CA -0.666 55.417 56.100 -0.027 0.000 0.897 293 R CB 2.149 32.419 30.300 -0.050 0.000 1.192 293 R HN 0.895 nan 8.270 nan 0.000 0.457 294 E N 1.204 121.402 120.200 -0.004 0.000 3.601 294 E HA 0.517 4.867 4.350 0.000 0.000 0.273 294 E C 0.241 176.865 176.600 0.041 0.000 1.368 294 E CA 0.361 56.775 56.400 0.022 0.000 1.286 294 E CB 0.349 30.062 29.700 0.022 0.000 1.383 294 E HN 0.788 nan 8.360 nan 0.000 0.746 295 S N 0.000 115.739 115.700 0.064 0.000 2.498 295 S HA 0.000 4.470 4.470 0.000 0.000 0.327 295 S CA 0.000 58.266 58.200 0.111 0.000 1.107 295 S CB 0.000 63.310 63.200 0.183 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517