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 3oid_1_D DATA FIRST_RESID 4 DATA SEQUENCE NKCALVTGSS RGVGKAAAIR LAENGYNIVI NYARSKKAAL ETAEEIEKLG DATA SEQUENCE VKVLVVKANV GQPAKIKEMF QQIDETFGRL DVFVNNAASG VLRPVMELEE DATA SEQUENCE THWDWTMNIN AKALLFCAQE AAKLMEKNGG GHIVSISSLG SIRYLENYTT DATA SEQUENCE VGVSKAALEA LTRYLAVELS PKQIIVNAVS GGAIDTDALK HFPNREDLLE DATA SEQUENCE DARQNTPAGR MVEIKDMVDT VEFLVSSKAD MIRGQTIIVD GGRSLLVL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.445 175.510 -0.109 0.000 1.280 4 N CA 0.000 52.997 53.050 -0.088 0.000 0.885 4 N CB 0.000 38.428 38.487 -0.098 0.000 1.341 5 K N 0.393 120.690 120.400 -0.171 0.000 2.180 5 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 5 K C -0.520 176.062 176.600 -0.029 0.000 1.014 5 K CA -0.151 56.078 56.287 -0.097 0.000 0.913 5 K CB 0.564 32.975 32.500 -0.149 0.000 1.008 5 K HN 0.439 nan 8.250 nan 0.000 0.490 6 C N 1.041 120.369 119.300 0.047 0.000 2.563 6 C HA 0.742 5.202 4.460 -0.000 0.000 0.314 6 C C -0.429 174.591 174.990 0.051 0.000 1.199 6 C CA -0.776 58.184 59.018 -0.096 0.000 1.564 6 C CB 1.229 28.766 27.740 -0.338 0.000 2.173 6 C HN 0.836 nan 8.230 nan 0.000 0.485 7 A N 2.135 124.941 122.820 -0.022 0.000 2.386 7 A HA 0.865 5.185 4.320 -0.000 0.000 0.311 7 A C -1.328 176.243 177.584 -0.021 0.000 1.068 7 A CA -0.383 51.616 52.037 -0.063 0.000 0.743 7 A CB 1.163 20.006 19.000 -0.261 0.000 1.258 7 A HN 0.942 nan 8.150 nan 0.000 0.429 8 L N 2.420 123.674 121.223 0.051 0.000 2.329 8 L HA 0.812 5.152 4.340 -0.000 0.000 0.279 8 L C -1.230 175.724 176.870 0.140 0.000 1.014 8 L CA -0.376 54.510 54.840 0.077 0.000 0.814 8 L CB 1.981 44.074 42.059 0.058 0.000 1.257 8 L HN 0.405 nan 8.230 nan 0.000 0.424 9 V N 3.272 123.241 119.914 0.093 0.000 2.443 9 V HA 0.449 4.569 4.120 -0.000 0.000 0.293 9 V C 0.115 176.273 176.094 0.108 0.000 1.021 9 V CA -0.369 61.977 62.300 0.077 0.000 0.848 9 V CB 1.686 33.520 31.823 0.018 0.000 0.998 9 V HN 0.926 nan 8.190 nan 0.000 0.424 10 T N 0.750 115.399 114.554 0.159 0.000 2.919 10 T HA 0.493 4.843 4.350 -0.000 0.000 0.302 10 T C 0.998 175.750 174.700 0.087 0.000 1.031 10 T CA 0.419 62.603 62.100 0.139 0.000 1.127 10 T CB 1.187 70.175 68.868 0.200 0.000 0.952 10 T HN 2.030 nan 8.240 nan 0.000 0.540 11 G N 2.010 110.860 108.800 0.084 0.000 2.333 11 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.296 11 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.296 11 G C 0.336 175.284 174.900 0.081 0.000 1.059 11 G CA 0.049 45.200 45.100 0.085 0.000 1.050 11 G HN 1.589 nan 8.290 nan 0.000 0.508 12 S N -1.114 114.641 115.700 0.091 0.000 2.601 12 S HA 0.400 4.870 4.470 -0.000 0.000 0.244 12 S C 1.861 176.500 174.600 0.064 0.000 1.001 12 S CA 0.754 58.994 58.200 0.066 0.000 0.984 12 S CB 0.728 63.962 63.200 0.057 0.000 0.842 12 S HN 1.413 nan 8.310 nan 0.000 0.474 13 S N 1.699 117.447 115.700 0.080 0.000 2.461 13 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 13 S C 0.802 175.417 174.600 0.025 0.000 1.005 13 S CA -0.235 57.987 58.200 0.038 0.000 0.942 13 S CB -0.276 62.943 63.200 0.031 0.000 0.776 13 S HN 0.824 nan 8.310 nan 0.000 0.514 14 R N -1.562 118.962 120.500 0.041 0.000 2.762 14 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 14 R C 0.614 176.936 176.300 0.036 0.000 1.038 14 R CA -0.626 55.493 56.100 0.032 0.000 0.906 14 R CB -0.169 30.151 30.300 0.034 0.000 1.259 14 R HN 0.471 nan 8.270 nan 0.000 0.457 15 G N 0.058 108.876 108.800 0.030 0.000 2.552 15 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 15 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 15 G C 0.649 175.563 174.900 0.023 0.000 1.234 15 G CA 0.122 45.241 45.100 0.031 0.000 0.944 15 G HN 0.600 nan 8.290 nan 0.000 0.568 16 V N 1.669 121.597 119.914 0.023 0.000 2.332 16 V HA -0.032 4.088 4.120 -0.000 0.000 0.248 16 V C 3.204 179.303 176.094 0.008 0.000 1.055 16 V CA 3.436 65.743 62.300 0.012 0.000 1.038 16 V CB -1.318 30.512 31.823 0.011 0.000 0.651 16 V HN 1.463 nan 8.190 nan 0.000 0.450 17 G N -0.397 108.413 108.800 0.017 0.000 2.418 17 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 17 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 17 G C 1.624 176.533 174.900 0.015 0.000 1.158 17 G CA 1.038 46.147 45.100 0.014 0.000 0.771 17 G HN 0.513 nan 8.290 nan 0.000 0.545 18 K N 0.664 121.077 120.400 0.022 0.000 2.032 18 K HA -0.010 4.310 4.320 -0.000 0.000 0.209 18 K C 2.727 179.333 176.600 0.009 0.000 1.048 18 K CA 1.463 57.761 56.287 0.018 0.000 0.927 18 K CB -0.371 32.139 32.500 0.018 0.000 0.712 18 K HN 0.191 nan 8.250 nan 0.000 0.441 19 A N 0.955 123.779 122.820 0.006 0.000 1.933 19 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 19 A C 2.323 179.904 177.584 -0.006 0.000 1.175 19 A CA 1.760 53.798 52.037 0.002 0.000 0.628 19 A CB -0.742 18.258 19.000 0.001 0.000 0.814 19 A HN 0.522 nan 8.150 nan 0.000 0.444 20 A N -0.051 122.761 122.820 -0.013 0.000 1.902 20 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 20 A C 2.504 180.066 177.584 -0.037 0.000 1.181 20 A CA 2.101 54.119 52.037 -0.032 0.000 0.623 20 A CB -0.998 17.976 19.000 -0.044 0.000 0.818 20 A HN 1.028 nan 8.150 nan 0.000 0.443 21 A N -0.100 122.708 122.820 -0.021 0.000 1.902 21 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 21 A C 2.131 179.714 177.584 -0.002 0.000 1.181 21 A CA 1.496 53.524 52.037 -0.015 0.000 0.623 21 A CB -0.603 18.402 19.000 0.008 0.000 0.818 21 A HN 0.491 nan 8.150 nan 0.000 0.443 22 I N -1.084 119.489 120.570 0.005 0.000 2.226 22 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 22 I C 2.694 178.820 176.117 0.015 0.000 1.100 22 I CA 1.747 63.055 61.300 0.013 0.000 1.374 22 I CB -0.242 37.764 38.000 0.011 0.000 1.057 22 I HN 0.288 nan 8.210 nan 0.000 0.413 23 R N 1.428 121.932 120.500 0.005 0.000 2.091 23 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 23 R C 2.094 178.411 176.300 0.028 0.000 1.136 23 R CA 1.667 57.774 56.100 0.011 0.000 0.959 23 R CB -0.677 29.622 30.300 -0.002 0.000 0.856 23 R HN 0.297 nan 8.270 nan 0.000 0.437 24 L N -0.371 120.852 121.223 0.000 0.000 2.093 24 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 24 L C 2.500 179.477 176.870 0.178 0.000 1.085 24 L CA 1.309 56.163 54.840 0.022 0.000 0.755 24 L CB -0.630 41.301 42.059 -0.213 0.000 0.904 24 L HN 0.312 nan 8.230 nan 0.000 0.435 25 A N 0.008 122.884 122.820 0.093 0.000 1.902 25 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 25 A C 2.163 179.791 177.584 0.074 0.000 1.181 25 A CA 1.622 53.712 52.037 0.088 0.000 0.623 25 A CB -0.434 18.598 19.000 0.052 0.000 0.818 25 A HN 0.447 nan 8.150 nan 0.000 0.443 26 E N 0.153 120.389 120.200 0.060 0.000 2.160 26 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 26 E C 0.913 177.544 176.600 0.052 0.000 0.991 26 E CA 1.086 57.513 56.400 0.045 0.000 0.810 26 E CB -0.174 29.546 29.700 0.034 0.000 0.742 26 E HN 0.532 nan 8.360 nan 0.000 0.466 27 N N -0.397 118.360 118.700 0.096 0.000 2.461 27 N HA 0.000 4.740 4.740 -0.000 0.000 0.188 27 N C 0.860 176.381 175.510 0.018 0.000 1.134 27 N CA 0.960 54.069 53.050 0.099 0.000 0.878 27 N CB 0.995 39.599 38.487 0.194 0.000 0.972 27 N HN 0.296 nan 8.380 nan 0.000 0.456 28 G N -0.325 108.484 108.800 0.015 0.000 2.157 28 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.239 28 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.239 28 G C -0.462 174.366 174.900 -0.121 0.000 0.982 28 G CA -0.359 44.698 45.100 -0.073 0.000 0.650 28 G HN 0.326 nan 8.290 nan 0.000 0.527 29 Y N 1.338 121.607 120.300 -0.052 0.000 2.319 29 Y HA 0.412 4.962 4.550 -0.000 0.000 0.328 29 Y C 1.212 177.046 175.900 -0.110 0.000 1.133 29 Y CA -0.362 57.687 58.100 -0.084 0.000 1.265 29 Y CB 0.535 38.948 38.460 -0.077 0.000 1.218 29 Y HN 0.242 nan 8.280 nan 0.000 0.508 30 N N 2.802 121.471 118.700 -0.053 0.000 2.453 30 N HA 0.209 4.949 4.740 -0.000 0.000 0.253 30 N C -1.150 174.248 175.510 -0.187 0.000 1.252 30 N CA -0.143 52.797 53.050 -0.184 0.000 0.917 30 N CB 0.490 38.658 38.487 -0.533 0.000 1.117 30 N HN 0.307 nan 8.380 nan 0.000 0.442 31 I N 1.610 122.130 120.570 -0.084 0.000 2.545 31 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 31 I C -0.486 175.695 176.117 0.106 0.000 1.040 31 I CA -0.723 60.577 61.300 -0.000 0.000 1.068 31 I CB 1.753 39.776 38.000 0.039 0.000 1.251 31 I HN 0.186 nan 8.210 nan 0.000 0.424 32 V N 6.067 126.037 119.914 0.093 0.000 2.347 32 V HA 0.411 4.531 4.120 -0.000 0.000 0.280 32 V C 0.273 176.414 176.094 0.078 0.000 1.021 32 V CA -0.637 61.740 62.300 0.128 0.000 0.847 32 V CB 1.688 33.557 31.823 0.078 0.000 0.990 32 V HN 0.354 nan 8.190 nan 0.000 0.444 33 I N 4.426 125.052 120.570 0.093 0.000 2.440 33 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 33 I C 0.072 176.263 176.117 0.123 0.000 0.995 33 I CA 0.047 61.406 61.300 0.098 0.000 1.306 33 I CB 1.479 39.538 38.000 0.098 0.000 1.407 33 I HN 0.808 nan 8.210 nan 0.000 0.501 34 N N 5.673 124.454 118.700 0.135 0.000 2.260 34 N HA 0.594 5.334 4.740 -0.000 0.000 0.293 34 N C -1.327 174.309 175.510 0.210 0.000 1.058 34 N CA -0.499 52.619 53.050 0.113 0.000 0.824 34 N CB 1.898 40.406 38.487 0.035 0.000 1.551 34 N HN 0.459 nan 8.380 nan 0.000 0.475 35 Y N 0.051 120.360 120.300 0.015 0.000 2.689 35 Y HA 0.805 5.355 4.550 0.000 0.000 0.333 35 Y C -0.292 175.619 175.900 0.019 0.000 1.190 35 Y CA -0.756 57.357 58.100 0.022 0.000 1.063 35 Y CB 0.986 39.461 38.460 0.025 0.000 1.294 35 Y HN 0.405 nan 8.280 nan 0.000 0.466 36 A N 0.926 123.764 122.820 0.030 0.000 1.984 36 A HA 0.229 4.549 4.320 -0.000 0.000 0.203 36 A C 1.633 179.274 177.584 0.096 0.000 1.292 36 A CA 0.625 52.628 52.037 -0.058 0.000 0.782 36 A CB -0.123 18.886 19.000 0.015 0.000 0.924 36 A HN 0.855 nan 8.150 nan 0.000 0.475 37 R N -0.868 119.824 120.500 0.321 0.000 2.573 37 R HA 0.124 4.464 4.340 -0.000 0.000 0.224 37 R C 0.277 176.753 176.300 0.294 0.000 0.904 37 R CA 0.856 57.140 56.100 0.307 0.000 0.995 37 R CB -0.190 30.220 30.300 0.184 0.000 1.430 37 R HN 0.291 nan 8.270 nan 0.000 0.631 38 S N 1.606 117.454 115.700 0.247 0.000 4.183 38 S HA 0.167 4.637 4.470 -0.000 0.000 0.195 38 S C 0.739 175.148 174.600 -0.318 0.000 1.421 38 S CA -0.582 57.623 58.200 0.008 0.000 0.920 38 S CB 1.039 64.258 63.200 0.032 0.000 1.525 38 S HN 0.362 nan 8.310 nan 0.000 0.447 39 K N 2.636 122.813 120.400 -0.372 0.000 2.057 39 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 39 K C 2.110 178.471 176.600 -0.397 0.000 1.050 39 K CA 1.207 57.077 56.287 -0.694 0.000 0.935 39 K CB -0.134 32.225 32.500 -0.235 0.000 0.715 39 K HN 0.524 nan 8.250 nan 0.000 0.439 40 K N 0.154 120.434 120.400 -0.199 0.000 2.026 40 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 40 K C 1.966 178.488 176.600 -0.130 0.000 1.048 40 K CA 1.376 57.587 56.287 -0.126 0.000 0.929 40 K CB -0.217 32.242 32.500 -0.068 0.000 0.713 40 K HN 0.231 nan 8.250 nan 0.000 0.439 41 A N 0.984 123.724 122.820 -0.133 0.000 1.902 41 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 41 A C 2.317 179.828 177.584 -0.121 0.000 1.181 41 A CA 1.789 53.768 52.037 -0.096 0.000 0.623 41 A CB -0.752 18.212 19.000 -0.061 0.000 0.818 41 A HN 0.498 nan 8.150 nan 0.000 0.443 42 A N -0.273 122.409 122.820 -0.230 0.000 1.902 42 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 42 A C 2.156 179.663 177.584 -0.129 0.000 1.181 42 A CA 1.517 53.429 52.037 -0.209 0.000 0.623 42 A CB -0.553 18.174 19.000 -0.455 0.000 0.818 42 A HN 0.475 nan 8.150 nan 0.000 0.443 43 L N -1.004 120.127 121.223 -0.154 0.000 2.109 43 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 43 L C 2.567 179.410 176.870 -0.045 0.000 1.086 43 L CA 1.283 56.077 54.840 -0.076 0.000 0.760 43 L CB -0.537 41.478 42.059 -0.073 0.000 0.910 43 L HN 0.469 nan 8.230 nan 0.000 0.437 44 E N -0.327 119.843 120.200 -0.051 0.000 2.051 44 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 44 E C 2.097 178.686 176.600 -0.018 0.000 0.991 44 E CA 1.836 58.218 56.400 -0.030 0.000 0.799 44 E CB -0.100 29.581 29.700 -0.031 0.000 0.748 44 E HN 0.408 nan 8.360 nan 0.000 0.449 45 T N 0.898 115.440 114.554 -0.020 0.000 2.684 45 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 45 T C 1.983 176.687 174.700 0.007 0.000 1.036 45 T CA 1.357 63.455 62.100 -0.004 0.000 1.148 45 T CB -0.295 68.571 68.868 -0.002 0.000 0.863 45 T HN 0.269 nan 8.240 nan 0.000 0.436 46 A N 1.159 123.983 122.820 0.008 0.000 1.908 46 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 46 A C 2.208 179.805 177.584 0.022 0.000 1.181 46 A CA 1.990 54.041 52.037 0.024 0.000 0.627 46 A CB -0.639 18.377 19.000 0.027 0.000 0.818 46 A HN 0.611 nan 8.150 nan 0.000 0.445 47 E N -0.570 119.636 120.200 0.010 0.000 2.077 47 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 47 E C 2.074 178.681 176.600 0.012 0.000 0.989 47 E CA 1.288 57.694 56.400 0.010 0.000 0.800 47 E CB -0.144 29.557 29.700 0.002 0.000 0.746 47 E HN 0.763 nan 8.360 nan 0.000 0.452 48 E N 0.277 120.482 120.200 0.009 0.000 2.085 48 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 48 E C 2.121 178.731 176.600 0.017 0.000 0.994 48 E CA 1.246 57.652 56.400 0.011 0.000 0.801 48 E CB -0.060 29.645 29.700 0.007 0.000 0.743 48 E HN 0.339 nan 8.360 nan 0.000 0.453 49 I N 0.818 121.401 120.570 0.022 0.000 2.353 49 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 49 I C 2.103 178.240 176.117 0.033 0.000 1.119 49 I CA 1.034 62.352 61.300 0.029 0.000 1.417 49 I CB -0.278 37.744 38.000 0.036 0.000 1.078 49 I HN 0.129 nan 8.210 nan 0.000 0.421 50 E N 1.163 121.384 120.200 0.035 0.000 2.204 50 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 50 E C 1.960 178.576 176.600 0.027 0.000 0.990 50 E CA 0.919 57.340 56.400 0.036 0.000 0.821 50 E CB -0.084 29.637 29.700 0.035 0.000 0.750 50 E HN 0.431 nan 8.360 nan 0.000 0.477 51 K N 0.506 120.919 120.400 0.021 0.000 2.281 51 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 51 K C 1.721 178.331 176.600 0.016 0.000 1.046 51 K CA 0.781 57.078 56.287 0.016 0.000 0.938 51 K CB -0.029 32.478 32.500 0.013 0.000 0.737 51 K HN 0.165 nan 8.250 nan 0.000 0.458 52 L N -0.523 120.712 121.223 0.020 0.000 2.599 52 L HA 0.078 4.418 4.340 -0.000 0.000 0.230 52 L C 1.047 177.928 176.870 0.019 0.000 1.141 52 L CA 0.337 55.188 54.840 0.019 0.000 0.877 52 L CB 0.046 42.119 42.059 0.023 0.000 1.009 52 L HN 0.418 nan 8.230 nan 0.000 0.447 53 G N 0.616 109.428 108.800 0.021 0.000 2.132 53 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.234 53 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.234 53 G C 0.147 175.061 174.900 0.024 0.000 0.989 53 G CA 0.127 45.239 45.100 0.020 0.000 0.676 53 G HN 0.240 nan 8.290 nan 0.000 0.522 54 V N -3.479 116.454 119.914 0.033 0.000 3.096 54 V HA 0.887 5.007 4.120 -0.000 0.000 0.319 54 V C 0.388 176.523 176.094 0.069 0.000 1.103 54 V CA -1.593 60.730 62.300 0.038 0.000 1.016 54 V CB 1.603 33.444 31.823 0.030 0.000 1.090 54 V HN 0.236 nan 8.190 nan 0.000 0.449 55 K N 0.903 121.366 120.400 0.106 0.000 2.118 55 K HA 0.748 5.068 4.320 -0.000 0.000 0.264 55 K C -1.202 175.542 176.600 0.239 0.000 1.000 55 K CA -0.514 55.887 56.287 0.191 0.000 0.929 55 K CB 1.777 34.479 32.500 0.337 0.000 1.021 55 K HN 0.593 nan 8.250 nan 0.000 0.463 56 V N 3.169 123.224 119.914 0.235 0.000 2.709 56 V HA 0.321 4.441 4.120 -0.000 0.000 0.308 56 V C -1.231 174.988 176.094 0.209 0.000 1.062 56 V CA -1.027 61.412 62.300 0.232 0.000 0.901 56 V CB 1.730 33.628 31.823 0.124 0.000 1.003 56 V HN 0.522 nan 8.190 nan 0.000 0.425 57 L N 5.702 127.071 121.223 0.244 0.000 2.322 57 L HA 0.776 5.116 4.340 -0.000 0.000 0.281 57 L C -0.636 176.291 176.870 0.095 0.000 1.014 57 L CA -0.072 54.820 54.840 0.088 0.000 0.815 57 L CB 1.886 43.946 42.059 0.002 0.000 1.247 57 L HN 0.443 nan 8.230 nan 0.000 0.421 58 V N 5.780 125.736 119.914 0.070 0.000 2.398 58 V HA 0.582 4.702 4.120 -0.000 0.000 0.286 58 V C -0.466 175.690 176.094 0.104 0.000 1.026 58 V CA -0.582 61.786 62.300 0.114 0.000 0.868 58 V CB 1.645 33.545 31.823 0.128 0.000 0.982 58 V HN 0.557 nan 8.190 nan 0.000 0.443 59 V N 4.876 124.846 119.914 0.094 0.000 2.483 59 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 59 V C 0.012 176.021 176.094 -0.143 0.000 1.027 59 V CA -1.028 61.266 62.300 -0.010 0.000 0.855 59 V CB 1.797 33.581 31.823 -0.065 0.000 0.995 59 V HN 0.864 nan 8.190 nan 0.000 0.424 60 K N 3.818 124.044 120.400 -0.289 0.000 2.349 60 K HA 0.677 4.997 4.320 -0.000 0.000 0.289 60 K C -0.342 176.033 176.600 -0.374 0.000 1.064 60 K CA 0.020 55.885 56.287 -0.705 0.000 0.947 60 K CB 0.676 32.825 32.500 -0.584 0.000 1.007 60 K HN 0.917 nan 8.250 nan 0.000 0.478 61 A N 4.575 127.187 122.820 -0.347 0.000 2.509 61 A HA 0.157 4.477 4.320 -0.000 0.000 0.282 61 A C -1.197 176.295 177.584 -0.153 0.000 1.054 61 A CA -0.928 50.997 52.037 -0.188 0.000 0.820 61 A CB 0.843 19.772 19.000 -0.118 0.000 1.333 61 A HN 0.787 nan 8.150 nan 0.000 0.409 62 N N 2.594 121.217 118.700 -0.128 0.000 2.416 62 N HA 0.085 4.825 4.740 -0.000 0.000 0.265 62 N C 1.260 176.706 175.510 -0.105 0.000 1.195 62 N CA 0.599 53.579 53.050 -0.116 0.000 0.943 62 N CB 1.352 39.776 38.487 -0.107 0.000 1.115 62 N HN 0.972 nan 8.380 nan 0.000 0.481 63 V N 2.321 122.180 119.914 -0.091 0.000 3.444 63 V HA 0.132 4.252 4.120 -0.000 0.000 0.271 63 V C 1.816 177.863 176.094 -0.080 0.000 1.188 63 V CA 1.338 63.610 62.300 -0.046 0.000 1.168 63 V CB -0.767 31.062 31.823 0.011 0.000 0.810 63 V HN 0.540 nan 8.190 nan 0.000 0.500 64 G N -0.081 108.620 108.800 -0.166 0.000 2.679 64 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.212 64 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.212 64 G C 0.719 175.533 174.900 -0.143 0.000 1.137 64 G CA 0.062 45.040 45.100 -0.204 0.000 0.787 64 G HN 0.651 nan 8.290 nan 0.000 0.534 65 Q N -0.278 119.451 119.800 -0.118 0.000 2.357 65 Q HA 0.222 4.562 4.340 -0.000 0.000 0.266 65 Q C -2.044 173.881 176.000 -0.125 0.000 1.021 65 Q CA -2.004 53.730 55.803 -0.115 0.000 0.784 65 Q CB 2.718 31.403 28.738 -0.089 0.000 1.243 65 Q HN -0.028 nan 8.270 nan 0.000 0.465 66 P HA -0.238 nan 4.420 nan 0.000 0.217 66 P C 0.892 178.095 177.300 -0.160 0.000 1.148 66 P CA 1.402 64.334 63.100 -0.280 0.000 0.828 66 P CB 0.345 31.636 31.700 -0.683 0.000 0.783 67 A N -0.312 122.426 122.820 -0.136 0.000 1.930 67 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 67 A C 2.071 179.628 177.584 -0.045 0.000 1.175 67 A CA 1.470 53.458 52.037 -0.082 0.000 0.627 67 A CB -0.792 18.165 19.000 -0.073 0.000 0.815 67 A HN 0.046 nan 8.150 nan 0.000 0.443 68 K N -0.050 120.321 120.400 -0.048 0.000 2.097 68 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 68 K C 1.815 178.417 176.600 0.003 0.000 1.050 68 K CA 1.036 57.303 56.287 -0.034 0.000 0.938 68 K CB -0.600 31.868 32.500 -0.054 0.000 0.718 68 K HN 0.607 nan 8.250 nan 0.000 0.442 69 I N 1.220 121.805 120.570 0.026 0.000 2.127 69 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 69 I C 2.654 178.896 176.117 0.207 0.000 1.075 69 I CA 1.437 62.816 61.300 0.132 0.000 1.334 69 I CB -0.275 37.803 38.000 0.130 0.000 1.040 69 I HN 0.180 nan 8.210 nan 0.000 0.405 70 K N 0.974 121.432 120.400 0.097 0.000 2.032 70 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 70 K C 2.015 178.678 176.600 0.105 0.000 1.048 70 K CA 1.614 57.956 56.287 0.092 0.000 0.927 70 K CB -0.024 32.490 32.500 0.022 0.000 0.712 70 K HN 0.329 nan 8.250 nan 0.000 0.441 71 E N 0.419 120.651 120.200 0.053 0.000 2.070 71 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 71 E C 2.047 178.663 176.600 0.025 0.000 1.004 71 E CA 1.760 58.176 56.400 0.027 0.000 0.805 71 E CB -0.231 29.467 29.700 -0.004 0.000 0.744 71 E HN 0.433 nan 8.360 nan 0.000 0.451 72 M N 0.188 119.800 119.600 0.020 0.000 2.117 72 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 72 M C 1.826 178.065 176.300 -0.101 0.000 1.065 72 M CA 1.664 56.925 55.300 -0.064 0.000 1.114 72 M CB -0.102 32.428 32.600 -0.115 0.000 1.361 72 M HN -0.008 nan 8.290 nan 0.000 0.408 73 F N 0.273 120.198 119.950 -0.041 0.000 2.325 73 F HA -0.123 4.404 4.527 0.000 0.000 0.299 73 F C 2.660 178.450 175.800 -0.016 0.000 1.090 73 F CA 1.557 59.537 58.000 -0.034 0.000 1.392 73 F CB -0.467 38.499 39.000 -0.055 0.000 1.053 73 F HN 0.335 nan 8.300 nan 0.000 0.521 74 Q N 0.398 120.286 119.800 0.146 0.000 2.050 74 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 74 Q C 2.085 178.100 176.000 0.025 0.000 0.980 74 Q CA 1.875 57.721 55.803 0.072 0.000 0.840 74 Q CB -0.093 28.672 28.738 0.046 0.000 0.898 74 Q HN 0.487 nan 8.270 nan 0.000 0.424 75 Q N -0.038 119.757 119.800 -0.008 0.000 2.124 75 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 75 Q C 2.125 178.086 176.000 -0.065 0.000 0.977 75 Q CA 1.403 57.177 55.803 -0.048 0.000 0.850 75 Q CB -0.096 28.602 28.738 -0.066 0.000 0.901 75 Q HN 0.479 nan 8.270 nan 0.000 0.429 76 I N 0.904 121.445 120.570 -0.048 0.000 2.226 76 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 76 I C 2.099 178.258 176.117 0.071 0.000 1.100 76 I CA 1.106 62.413 61.300 0.012 0.000 1.374 76 I CB -0.252 37.725 38.000 -0.039 0.000 1.057 76 I HN 0.193 nan 8.210 nan 0.000 0.413 77 D N 1.047 121.491 120.400 0.073 0.000 2.117 77 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 77 D C 2.062 178.384 176.300 0.038 0.000 0.987 77 D CA 1.477 55.525 54.000 0.081 0.000 0.829 77 D CB 0.048 40.896 40.800 0.079 0.000 0.961 77 D HN 0.352 nan 8.370 nan 0.000 0.460 78 E N -1.049 119.150 120.200 -0.002 0.000 2.152 78 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 78 E C 1.893 178.446 176.600 -0.078 0.000 0.983 78 E CA 1.177 57.559 56.400 -0.031 0.000 0.818 78 E CB 0.107 29.785 29.700 -0.037 0.000 0.758 78 E HN 0.246 nan 8.360 nan 0.000 0.467 79 T N -0.199 114.259 114.554 -0.160 0.000 2.901 79 T HA 0.021 4.371 4.350 -0.000 0.000 0.252 79 T C 1.047 175.541 174.700 -0.343 0.000 1.035 79 T CA 0.744 62.632 62.100 -0.353 0.000 1.142 79 T CB 0.001 68.476 68.868 -0.655 0.000 0.869 79 T HN 0.051 nan 8.240 nan 0.000 0.442 80 F N 0.151 120.106 119.950 0.009 0.000 2.712 80 F HA 0.431 4.958 4.527 -0.000 0.000 0.297 80 F C 1.997 177.810 175.800 0.022 0.000 1.114 80 F CA -0.177 57.833 58.000 0.017 0.000 1.305 80 F CB -0.305 38.707 39.000 0.020 0.000 1.086 80 F HN 0.281 nan 8.300 nan 0.000 0.599 81 G N 1.513 110.428 108.800 0.192 0.000 2.155 81 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 81 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 81 G C 0.339 175.313 174.900 0.123 0.000 0.983 81 G CA 0.570 45.744 45.100 0.124 0.000 0.676 81 G HN 0.597 nan 8.290 nan 0.000 0.528 82 R N -2.381 118.213 120.500 0.155 0.000 2.728 82 R HA 0.840 5.180 4.340 -0.000 0.000 0.274 82 R C -2.093 174.281 176.300 0.124 0.000 1.030 82 R CA -1.205 54.965 56.100 0.117 0.000 0.876 82 R CB 1.057 31.409 30.300 0.085 0.000 1.259 82 R HN 0.825 nan 8.270 nan 0.000 0.468 83 L N 0.605 121.894 121.223 0.111 0.000 2.549 83 L HA 0.431 4.771 4.340 -0.000 0.000 0.259 83 L C -1.220 175.725 176.870 0.125 0.000 0.934 83 L CA -0.113 54.798 54.840 0.117 0.000 0.865 83 L CB 2.492 44.649 42.059 0.164 0.000 1.352 83 L HN 0.897 nan 8.230 nan 0.000 0.410 84 D N 2.291 122.776 120.400 0.141 0.000 2.482 84 D HA 0.244 4.884 4.640 -0.000 0.000 0.251 84 D C -0.458 175.958 176.300 0.194 0.000 1.073 84 D CA 0.678 54.784 54.000 0.177 0.000 0.892 84 D CB 1.632 42.571 40.800 0.232 0.000 1.202 84 D HN 0.209 nan 8.370 nan 0.000 0.496 85 V N 1.722 121.722 119.914 0.144 0.000 2.709 85 V HA 0.376 4.496 4.120 -0.000 0.000 0.308 85 V C -1.470 174.723 176.094 0.165 0.000 1.062 85 V CA -0.870 61.478 62.300 0.080 0.000 0.901 85 V CB 2.787 34.505 31.823 -0.174 0.000 1.003 85 V HN 0.001 nan 8.190 nan 0.000 0.425 86 F N 5.790 125.755 119.950 0.026 0.000 2.536 86 F HA 0.766 5.293 4.527 -0.000 0.000 0.322 86 F C -0.948 174.864 175.800 0.020 0.000 1.144 86 F CA -1.175 56.852 58.000 0.046 0.000 0.924 86 F CB 1.748 40.822 39.000 0.123 0.000 1.181 86 F HN 0.221 nan 8.300 nan 0.000 0.438 87 V N 5.851 125.567 119.914 -0.330 0.000 2.347 87 V HA 0.280 4.400 4.120 -0.000 0.000 0.280 87 V C -0.376 175.370 176.094 -0.579 0.000 1.021 87 V CA -0.802 61.227 62.300 -0.453 0.000 0.847 87 V CB 1.349 33.054 31.823 -0.196 0.000 0.990 87 V HN 0.750 nan 8.190 nan 0.000 0.444 88 N N 3.749 122.011 118.700 -0.730 0.000 2.469 88 N HA 0.220 4.960 4.740 -0.000 0.000 0.239 88 N C 0.558 175.977 175.510 -0.151 0.000 1.053 88 N CA -0.108 52.707 53.050 -0.391 0.000 0.937 88 N CB 0.419 38.707 38.487 -0.332 0.000 1.163 88 N HN 0.732 nan 8.380 nan 0.000 0.509 89 N N 2.720 121.388 118.700 -0.052 0.000 2.325 89 N HA 0.209 4.949 4.740 -0.000 0.000 0.220 89 N C -0.266 175.251 175.510 0.012 0.000 1.176 89 N CA -0.186 52.850 53.050 -0.023 0.000 0.861 89 N CB 0.382 38.858 38.487 -0.017 0.000 1.230 89 N HN 0.434 nan 8.380 nan 0.000 0.479 90 A N 0.517 123.355 122.820 0.029 0.000 2.531 90 A HA 0.563 4.883 4.320 -0.000 0.000 0.236 90 A C 0.068 177.652 177.584 -0.001 0.000 1.062 90 A CA 0.491 52.543 52.037 0.025 0.000 0.760 90 A CB -0.121 18.894 19.000 0.025 0.000 0.995 90 A HN 0.484 nan 8.150 nan 0.000 0.501 91 A N 1.279 124.098 122.820 -0.002 0.000 2.606 91 A HA 0.828 5.148 4.320 -0.000 0.000 0.293 91 A C -0.217 177.341 177.584 -0.043 0.000 1.082 91 A CA 0.239 52.256 52.037 -0.034 0.000 0.685 91 A CB 1.362 20.362 19.000 0.001 0.000 1.284 91 A HN 1.846 nan 8.150 nan 0.000 0.408 92 S N -1.060 114.585 115.700 -0.091 0.000 2.880 92 S HA 0.959 5.429 4.470 -0.000 0.000 0.308 92 S C -0.276 174.291 174.600 -0.054 0.000 1.195 92 S CA 0.285 58.456 58.200 -0.049 0.000 0.866 92 S CB 1.565 64.773 63.200 0.014 0.000 1.254 92 S HN 2.647 nan 8.310 nan 0.000 0.571 93 G N -0.398 108.435 108.800 0.055 0.000 2.325 93 G HA2 0.451 4.411 3.960 -0.000 0.000 0.297 93 G HA3 0.451 4.411 3.960 -0.000 0.000 0.297 93 G C -2.247 172.617 174.900 -0.060 0.000 1.448 93 G CA -0.139 44.947 45.100 -0.023 0.000 0.838 93 G HN 1.028 nan 8.290 nan 0.000 0.579 94 V N 0.871 120.715 119.914 -0.117 0.000 2.443 94 V HA 0.520 4.640 4.120 -0.000 0.000 0.293 94 V C -0.080 175.880 176.094 -0.222 0.000 1.021 94 V CA -0.556 61.612 62.300 -0.219 0.000 0.848 94 V CB 1.391 33.035 31.823 -0.300 0.000 0.998 94 V HN 0.619 nan 8.190 nan 0.000 0.424 95 L N 7.436 128.518 121.223 -0.235 0.000 2.283 95 L HA 0.707 5.047 4.340 -0.000 0.000 0.281 95 L C 0.176 176.961 176.870 -0.142 0.000 1.033 95 L CA -0.329 54.381 54.840 -0.217 0.000 0.848 95 L CB 0.352 42.211 42.059 -0.334 0.000 1.226 95 L HN 0.718 nan 8.230 nan 0.000 0.429 96 R N 2.246 122.692 120.500 -0.089 0.000 2.733 96 R HA 0.632 4.972 4.340 -0.000 0.000 0.272 96 R C -3.148 173.165 176.300 0.022 0.000 1.029 96 R CA -2.138 53.940 56.100 -0.036 0.000 0.888 96 R CB 0.620 30.887 30.300 -0.054 0.000 1.251 96 R HN 0.025 nan 8.270 nan 0.000 0.464 97 P HA -0.049 nan 4.420 nan 0.000 0.269 97 P C 1.308 178.661 177.300 0.089 0.000 1.209 97 P CA -0.317 62.833 63.100 0.083 0.000 0.776 97 P CB 0.610 32.355 31.700 0.074 0.000 0.876 98 V N 0.022 120.003 119.914 0.111 0.000 2.453 98 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 98 V C 1.593 177.743 176.094 0.092 0.000 1.068 98 V CA 1.919 64.287 62.300 0.113 0.000 1.070 98 V CB -1.349 30.547 31.823 0.121 0.000 0.664 98 V HN 0.385 nan 8.190 nan 0.000 0.461 99 M N 0.136 119.781 119.600 0.074 0.000 2.557 99 M HA 0.050 4.530 4.480 -0.000 0.000 0.259 99 M C 1.870 178.205 176.300 0.060 0.000 1.086 99 M CA 1.170 56.505 55.300 0.057 0.000 1.096 99 M CB -0.945 31.681 32.600 0.044 0.000 1.424 99 M HN 0.577 nan 8.290 nan 0.000 0.488 100 E N 0.085 120.330 120.200 0.074 0.000 2.474 100 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 100 E C 0.102 176.790 176.600 0.146 0.000 1.039 100 E CA -0.182 56.270 56.400 0.086 0.000 0.881 100 E CB 0.436 30.177 29.700 0.069 0.000 0.970 100 E HN 0.393 nan 8.360 nan 0.000 0.486 101 L N 1.869 123.189 121.223 0.161 0.000 2.397 101 L HA 0.168 4.508 4.340 -0.000 0.000 0.271 101 L C 0.435 177.399 176.870 0.157 0.000 1.148 101 L CA 0.264 55.269 54.840 0.276 0.000 0.825 101 L CB 0.710 42.908 42.059 0.233 0.000 1.117 101 L HN -0.008 nan 8.230 nan 0.000 0.456 102 E N 0.903 121.118 120.200 0.024 0.000 2.299 102 E HA 0.131 4.481 4.350 -0.000 0.000 0.260 102 E C 0.195 176.704 176.600 -0.151 0.000 0.944 102 E CA -0.673 55.595 56.400 -0.219 0.000 0.815 102 E CB 1.893 31.269 29.700 -0.539 0.000 1.252 102 E HN 0.559 nan 8.360 nan 0.000 0.418 103 E N 0.377 120.511 120.200 -0.110 0.000 2.110 103 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 103 E C 1.667 178.298 176.600 0.053 0.000 0.988 103 E CA 2.002 58.389 56.400 -0.022 0.000 0.804 103 E CB 0.064 29.733 29.700 -0.052 0.000 0.745 103 E HN 0.679 nan 8.360 nan 0.000 0.458 104 T N -2.128 112.394 114.554 -0.053 0.000 2.803 104 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 104 T C 1.495 176.293 174.700 0.162 0.000 1.052 104 T CA 1.760 63.876 62.100 0.027 0.000 1.136 104 T CB -0.723 68.116 68.868 -0.050 0.000 0.864 104 T HN 0.421 nan 8.240 nan 0.000 0.467 105 H N -1.079 118.070 119.070 0.132 0.000 2.363 105 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 105 H C 2.129 177.585 175.328 0.212 0.000 1.074 105 H CA 0.980 57.101 56.048 0.122 0.000 1.354 105 H CB -0.133 29.672 29.762 0.073 0.000 1.397 105 H HN 0.386 nan 8.280 nan 0.000 0.516 106 W N 2.665 124.060 121.300 0.159 0.000 2.354 106 W HA -0.180 4.480 4.660 -0.000 0.000 0.315 106 W C 1.065 177.646 176.519 0.102 0.000 1.206 106 W CA 1.554 58.959 57.345 0.100 0.000 1.290 106 W CB -0.412 29.080 29.460 0.054 0.000 1.152 106 W HN 0.204 nan 8.180 nan 0.000 0.489 107 D N -0.252 120.392 120.400 0.407 0.000 2.117 107 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 107 D C 1.966 178.369 176.300 0.172 0.000 0.987 107 D CA 1.656 55.821 54.000 0.275 0.000 0.829 107 D CB -1.373 39.578 40.800 0.252 0.000 0.961 107 D HN 0.325 nan 8.370 nan 0.000 0.460 108 W N 1.730 123.050 121.300 0.035 0.000 2.338 108 W HA -0.218 4.442 4.660 -0.000 0.000 0.304 108 W C 1.542 178.025 176.519 -0.061 0.000 1.212 108 W CA 1.861 59.205 57.345 -0.003 0.000 1.264 108 W CB -0.342 29.130 29.460 0.019 0.000 1.142 108 W HN -0.037 nan 8.180 nan 0.000 0.512 109 T N 1.300 115.899 114.554 0.076 0.000 2.809 109 T HA -0.222 4.128 4.350 -0.000 0.000 0.260 109 T C 1.669 176.219 174.700 -0.250 0.000 1.039 109 T CA 1.742 63.776 62.100 -0.111 0.000 1.141 109 T CB -0.516 68.298 68.868 -0.090 0.000 0.869 109 T HN 0.057 nan 8.240 nan 0.000 0.437 110 M N 1.965 121.378 119.600 -0.312 0.000 2.229 110 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 110 M C 1.652 177.841 176.300 -0.186 0.000 1.063 110 M CA 1.283 56.381 55.300 -0.336 0.000 1.114 110 M CB -0.524 31.773 32.600 -0.505 0.000 1.387 110 M HN -0.022 nan 8.290 nan 0.000 0.420 111 N N 0.234 118.840 118.700 -0.156 0.000 2.142 111 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 111 N C 1.742 177.152 175.510 -0.166 0.000 1.023 111 N CA 1.722 54.697 53.050 -0.124 0.000 0.852 111 N CB -0.353 38.062 38.487 -0.121 0.000 0.998 111 N HN 0.451 nan 8.380 nan 0.000 0.424 112 I N 0.671 121.073 120.570 -0.279 0.000 2.406 112 I HA -0.130 4.040 4.170 -0.000 0.000 0.249 112 I C 1.124 177.141 176.117 -0.166 0.000 1.122 112 I CA 0.783 61.915 61.300 -0.281 0.000 1.431 112 I CB -0.011 37.706 38.000 -0.472 0.000 1.087 112 I HN 0.045 nan 8.210 nan 0.000 0.424 113 N N 0.253 118.852 118.700 -0.169 0.000 2.409 113 N HA 0.105 4.845 4.740 -0.000 0.000 0.174 113 N C 1.361 176.825 175.510 -0.078 0.000 1.037 113 N CA 1.179 54.158 53.050 -0.119 0.000 0.898 113 N CB 0.379 38.777 38.487 -0.148 0.000 1.010 113 N HN 0.293 nan 8.380 nan 0.000 0.445 114 A N 0.080 122.851 122.820 -0.081 0.000 1.917 114 A HA 0.154 4.474 4.320 -0.000 0.000 0.200 114 A C 1.852 179.434 177.584 -0.004 0.000 1.671 114 A CA 0.135 52.143 52.037 -0.048 0.000 1.034 114 A CB -0.000 18.952 19.000 -0.080 0.000 1.057 114 A HN 0.059 nan 8.150 nan 0.000 0.507 115 K N 0.589 120.995 120.400 0.010 0.000 2.103 115 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 115 K C 2.028 178.736 176.600 0.179 0.000 1.048 115 K CA 1.424 57.777 56.287 0.110 0.000 0.930 115 K CB -0.295 32.276 32.500 0.118 0.000 0.716 115 K HN 0.349 nan 8.250 nan 0.000 0.444 116 A N 1.524 124.409 122.820 0.108 0.000 1.917 116 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 116 A C 2.052 179.736 177.584 0.166 0.000 1.182 116 A CA 1.667 53.786 52.037 0.136 0.000 0.633 116 A CB -0.674 18.373 19.000 0.078 0.000 0.819 116 A HN 0.433 nan 8.150 nan 0.000 0.448 117 L N -0.831 120.467 121.223 0.125 0.000 2.046 117 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 117 L C 2.208 179.111 176.870 0.055 0.000 1.077 117 L CA 2.077 57.009 54.840 0.153 0.000 0.747 117 L CB -0.671 41.438 42.059 0.083 0.000 0.896 117 L HN 0.363 nan 8.230 nan 0.000 0.432 118 L N -0.842 120.341 121.223 -0.067 0.000 1.989 118 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 118 L C 2.217 178.803 176.870 -0.473 0.000 1.071 118 L CA 2.097 56.754 54.840 -0.305 0.000 0.749 118 L CB -0.899 40.872 42.059 -0.479 0.000 0.890 118 L HN 0.252 nan 8.230 nan 0.000 0.431 119 F N -1.369 118.547 119.950 -0.057 0.000 2.234 119 F HA -0.119 4.408 4.527 -0.000 0.000 0.296 119 F C 2.615 178.275 175.800 -0.232 0.000 1.089 119 F CA 1.216 59.144 58.000 -0.120 0.000 1.343 119 F CB -1.078 37.870 39.000 -0.087 0.000 1.040 119 F HN 0.158 nan 8.300 nan 0.000 0.498 120 C N 0.044 119.307 119.300 -0.062 0.000 2.425 120 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 120 C C 3.120 177.792 174.990 -0.530 0.000 1.280 120 C CA 1.055 59.870 59.018 -0.338 0.000 1.744 120 C CB -1.521 26.113 27.740 -0.177 0.000 1.989 120 C HN 0.518 nan 8.230 nan 0.000 0.491 121 A N 0.000 122.717 122.820 -0.173 0.000 1.898 121 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 121 A C 2.094 179.547 177.584 -0.218 0.000 1.181 121 A CA 1.442 53.431 52.037 -0.081 0.000 0.620 121 A CB -0.593 18.422 19.000 0.025 0.000 0.819 121 A HN 0.734 nan 8.150 nan 0.000 0.442 122 Q N -0.565 119.073 119.800 -0.270 0.000 2.061 122 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 122 Q C 1.964 177.771 176.000 -0.322 0.000 0.984 122 Q CA 1.516 57.169 55.803 -0.251 0.000 0.846 122 Q CB -0.182 28.418 28.738 -0.232 0.000 0.902 122 Q HN 0.594 nan 8.270 nan 0.000 0.421 123 E N 0.423 120.290 120.200 -0.556 0.000 2.106 123 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 123 E C 1.987 178.136 176.600 -0.751 0.000 0.984 123 E CA 1.012 56.934 56.400 -0.797 0.000 0.806 123 E CB -0.253 28.550 29.700 -1.494 0.000 0.750 123 E HN 0.344 nan 8.360 nan 0.000 0.458 124 A N 1.696 124.049 122.820 -0.777 0.000 1.908 124 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 124 A C 2.432 179.982 177.584 -0.056 0.000 1.181 124 A CA 2.238 54.180 52.037 -0.158 0.000 0.627 124 A CB -0.605 18.365 19.000 -0.050 0.000 0.818 124 A HN 0.271 nan 8.150 nan 0.000 0.445 125 A N -0.442 122.315 122.820 -0.104 0.000 1.969 125 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 125 A C 2.078 179.637 177.584 -0.041 0.000 1.169 125 A CA 1.734 53.741 52.037 -0.050 0.000 0.635 125 A CB -0.384 18.578 19.000 -0.062 0.000 0.810 125 A HN 0.559 nan 8.150 nan 0.000 0.445 126 K N -0.449 119.909 120.400 -0.071 0.000 2.097 126 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 126 K C 1.721 178.323 176.600 0.003 0.000 1.049 126 K CA 1.290 57.553 56.287 -0.039 0.000 0.933 126 K CB -0.271 32.194 32.500 -0.058 0.000 0.717 126 K HN 0.477 nan 8.250 nan 0.000 0.442 127 L N -0.047 121.194 121.223 0.030 0.000 2.162 127 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 127 L C 2.394 179.304 176.870 0.066 0.000 1.086 127 L CA 0.676 55.562 54.840 0.076 0.000 0.778 127 L CB -0.229 41.919 42.059 0.148 0.000 0.928 127 L HN 0.180 nan 8.230 nan 0.000 0.446 128 M N 0.120 119.756 119.600 0.060 0.000 2.159 128 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 128 M C 2.175 178.492 176.300 0.029 0.000 1.063 128 M CA 1.891 57.222 55.300 0.052 0.000 1.110 128 M CB -0.384 32.244 32.600 0.047 0.000 1.374 128 M HN 0.299 nan 8.290 nan 0.000 0.411 129 E N 0.572 120.781 120.200 0.016 0.000 2.338 129 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 129 E C 1.491 178.099 176.600 0.013 0.000 1.007 129 E CA 0.828 57.232 56.400 0.007 0.000 0.849 129 E CB -0.324 29.374 29.700 -0.003 0.000 0.774 129 E HN 0.484 nan 8.360 nan 0.000 0.506 130 K N 0.519 120.933 120.400 0.023 0.000 2.160 130 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 130 K C 0.540 177.155 176.600 0.025 0.000 1.047 130 K CA 1.748 58.051 56.287 0.026 0.000 0.930 130 K CB -0.117 32.405 32.500 0.038 0.000 0.720 130 K HN 0.188 nan 8.250 nan 0.000 0.450 131 N N -1.552 117.164 118.700 0.027 0.000 2.351 131 N HA 0.139 4.879 4.740 -0.000 0.000 0.254 131 N C -0.228 175.293 175.510 0.019 0.000 1.241 131 N CA 0.314 53.379 53.050 0.025 0.000 0.883 131 N CB 1.950 40.456 38.487 0.032 0.000 1.202 131 N HN 0.219 nan 8.380 nan 0.000 0.512 132 G N -0.587 108.220 108.800 0.011 0.000 2.141 132 G HA2 0.082 4.042 3.960 -0.000 0.000 0.231 132 G HA3 0.082 4.042 3.960 -0.000 0.000 0.231 132 G C 0.467 175.363 174.900 -0.007 0.000 0.984 132 G CA -0.054 45.048 45.100 0.002 0.000 0.660 132 G HN 0.821 nan 8.290 nan 0.000 0.525 133 G N -2.173 106.624 108.800 -0.005 0.000 2.316 133 G HA2 0.643 4.603 3.960 -0.000 0.000 0.349 133 G HA3 0.643 4.603 3.960 -0.000 0.000 0.349 133 G C 0.444 175.332 174.900 -0.020 0.000 1.274 133 G CA 0.988 46.070 45.100 -0.031 0.000 1.018 133 G HN 2.474 nan 8.290 nan 0.000 0.486 134 G N -2.266 106.478 108.800 -0.094 0.000 2.325 134 G HA2 0.673 4.633 3.960 -0.000 0.000 0.295 134 G HA3 0.673 4.633 3.960 -0.000 0.000 0.295 134 G C -1.926 172.805 174.900 -0.282 0.000 1.274 134 G CA -0.055 45.018 45.100 -0.046 0.000 0.857 134 G HN 1.324 nan 8.290 nan 0.000 0.499 135 H N -1.192 117.898 119.070 0.033 0.000 2.717 135 H HA 0.728 5.284 4.556 -0.000 0.000 0.366 135 H C -0.525 174.812 175.328 0.014 0.000 1.132 135 H CA -0.439 55.608 56.048 -0.001 0.000 1.180 135 H CB 2.130 31.870 29.762 -0.038 0.000 1.678 135 H HN 0.442 nan 8.280 nan 0.000 0.537 136 I N 2.972 123.592 120.570 0.085 0.000 2.436 136 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 136 I C -0.862 175.213 176.117 -0.071 0.000 1.010 136 I CA -0.874 60.434 61.300 0.013 0.000 1.098 136 I CB 1.742 39.784 38.000 0.069 0.000 1.266 136 I HN 0.207 nan 8.210 nan 0.000 0.434 137 V N 4.789 124.596 119.914 -0.178 0.000 2.588 137 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 137 V C -0.169 175.790 176.094 -0.225 0.000 1.042 137 V CA -0.425 61.785 62.300 -0.150 0.000 0.877 137 V CB 2.135 33.888 31.823 -0.117 0.000 0.996 137 V HN 0.747 nan 8.190 nan 0.000 0.425 138 S N 4.519 120.128 115.700 -0.151 0.000 2.638 138 S HA 0.710 5.180 4.470 -0.000 0.000 0.298 138 S C -0.658 173.894 174.600 -0.081 0.000 1.111 138 S CA -0.569 57.546 58.200 -0.141 0.000 1.027 138 S CB 1.493 64.637 63.200 -0.094 0.000 1.064 138 S HN 0.473 nan 8.310 nan 0.000 0.525 139 I N 1.913 122.447 120.570 -0.061 0.000 2.377 139 I HA 0.541 4.711 4.170 -0.000 0.000 0.293 139 I C 0.476 176.594 176.117 0.001 0.000 0.987 139 I CA -0.131 61.153 61.300 -0.025 0.000 1.185 139 I CB 1.179 39.168 38.000 -0.018 0.000 1.341 139 I HN 0.550 nan 8.210 nan 0.000 0.455 140 S N 3.938 119.648 115.700 0.016 0.000 2.851 140 S HA 0.879 5.349 4.470 -0.000 0.000 0.317 140 S C -0.540 174.093 174.600 0.056 0.000 1.144 140 S CA -0.230 57.994 58.200 0.040 0.000 0.862 140 S CB 1.777 64.997 63.200 0.032 0.000 1.259 140 S HN 0.811 nan 8.310 nan 0.000 0.564 141 S N -0.122 115.625 115.700 0.079 0.000 2.625 141 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 141 S C 0.475 175.100 174.600 0.042 0.000 1.161 141 S CA -0.805 57.429 58.200 0.058 0.000 0.820 141 S CB 0.366 63.621 63.200 0.092 0.000 1.137 141 S HN 0.587 nan 8.310 nan 0.000 0.470 142 L N 1.034 122.248 121.223 -0.014 0.000 2.353 142 L HA 0.071 4.410 4.340 -0.000 0.000 0.220 142 L C 2.454 179.326 176.870 0.003 0.000 1.133 142 L CA 1.369 56.200 54.840 -0.014 0.000 0.798 142 L CB -0.876 41.154 42.059 -0.048 0.000 0.922 142 L HN 1.002 nan 8.230 nan 0.000 0.445 143 G N -0.577 108.222 108.800 -0.003 0.000 2.776 143 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.209 143 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.209 143 G C 1.680 176.708 174.900 0.213 0.000 1.145 143 G CA 0.764 45.934 45.100 0.117 0.000 0.791 143 G HN 0.518 nan 8.290 nan 0.000 0.530 144 S N 0.744 116.538 115.700 0.156 0.000 2.406 144 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 144 S C 2.073 176.729 174.600 0.092 0.000 1.020 144 S CA 1.143 59.410 58.200 0.111 0.000 0.965 144 S CB -0.266 62.981 63.200 0.079 0.000 0.798 144 S HN 0.675 nan 8.310 nan 0.000 0.488 145 I N -3.261 117.359 120.570 0.082 0.000 4.403 145 I HA 0.491 4.661 4.170 -0.000 0.000 0.331 145 I C 0.435 176.601 176.117 0.082 0.000 1.327 145 I CA -0.687 60.657 61.300 0.074 0.000 1.175 145 I CB 0.405 38.437 38.000 0.054 0.000 1.165 145 I HN -0.057 nan 8.210 nan 0.000 0.413 146 R N 0.703 121.256 120.500 0.087 0.000 2.950 146 R HA 0.411 4.751 4.340 -0.000 0.000 0.253 146 R C -1.663 174.725 176.300 0.147 0.000 1.168 146 R CA -0.791 55.373 56.100 0.106 0.000 1.014 146 R CB 1.329 31.669 30.300 0.067 0.000 1.228 146 R HN 0.094 nan 8.270 nan 0.000 0.487 147 Y N 1.099 121.434 120.300 0.058 0.000 2.341 147 Y HA 0.426 4.976 4.550 -0.000 0.000 0.340 147 Y C -0.827 175.111 175.900 0.064 0.000 0.997 147 Y CA -0.384 57.764 58.100 0.079 0.000 1.149 147 Y CB 0.641 39.141 38.460 0.067 0.000 1.171 147 Y HN 0.310 nan 8.280 nan 0.000 0.494 148 L N 6.210 127.078 121.223 -0.592 0.000 2.322 148 L HA 0.337 4.677 4.340 -0.000 0.000 0.281 148 L C -0.135 176.283 176.870 -0.754 0.000 1.014 148 L CA -0.992 53.535 54.840 -0.522 0.000 0.815 148 L CB 1.773 43.591 42.059 -0.402 0.000 1.247 148 L HN 0.657 nan 8.230 nan 0.000 0.421 149 E N 3.674 123.631 120.200 -0.405 0.000 2.465 149 E HA -0.108 4.242 4.350 -0.000 0.000 0.260 149 E C 0.089 176.700 176.600 0.017 0.000 0.980 149 E CA 0.111 56.448 56.400 -0.105 0.000 0.927 149 E CB 0.274 30.065 29.700 0.152 0.000 0.934 149 E HN 0.627 nan 8.360 nan 0.000 0.459 150 N N 2.420 121.154 118.700 0.056 0.000 2.732 150 N HA -0.305 4.435 4.740 -0.000 0.000 0.250 150 N C -0.352 175.170 175.510 0.020 0.000 1.097 150 N CA 1.339 54.420 53.050 0.052 0.000 0.812 150 N CB -1.584 36.918 38.487 0.024 0.000 1.148 150 N HN 0.660 nan 8.380 nan 0.000 0.572 151 Y N 0.479 120.689 120.300 -0.151 0.000 2.468 151 Y HA 0.115 4.665 4.550 -0.000 0.000 0.268 151 Y C 1.818 177.664 175.900 -0.090 0.000 1.177 151 Y CA 0.602 58.619 58.100 -0.139 0.000 1.265 151 Y CB 0.381 38.786 38.460 -0.092 0.000 1.103 151 Y HN 0.080 nan 8.280 nan 0.000 0.522 152 T N -0.365 114.184 114.554 -0.008 0.000 2.620 152 T HA -0.315 4.035 4.350 -0.000 0.000 0.267 152 T C 1.991 176.632 174.700 -0.098 0.000 1.044 152 T CA 2.672 64.780 62.100 0.012 0.000 1.161 152 T CB -0.692 68.240 68.868 0.107 0.000 0.862 152 T HN 0.653 nan 8.240 nan 0.000 0.438 153 T N 0.798 115.271 114.554 -0.135 0.000 2.746 153 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 153 T C 2.056 176.543 174.700 -0.354 0.000 1.039 153 T CA 1.424 63.409 62.100 -0.193 0.000 1.142 153 T CB -0.959 67.835 68.868 -0.124 0.000 0.866 153 T HN 0.260 nan 8.240 nan 0.000 0.444 154 V N 1.936 121.528 119.914 -0.535 0.000 2.379 154 V HA 0.074 4.194 4.120 -0.000 0.000 0.245 154 V C 3.139 178.854 176.094 -0.633 0.000 1.044 154 V CA 1.684 63.548 62.300 -0.726 0.000 1.036 154 V CB -1.546 29.571 31.823 -1.177 0.000 0.664 154 V HN 0.666 nan 8.190 nan 0.000 0.453 155 G N -0.017 108.415 108.800 -0.612 0.000 2.418 155 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 155 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 155 G C 1.678 176.548 174.900 -0.051 0.000 1.158 155 G CA 1.207 46.276 45.100 -0.052 0.000 0.771 155 G HN 0.361 nan 8.290 nan 0.000 0.545 156 V N 1.887 121.737 119.914 -0.106 0.000 2.343 156 V HA -0.209 3.910 4.120 -0.000 0.000 0.247 156 V C 3.277 179.268 176.094 -0.171 0.000 1.051 156 V CA 2.383 64.624 62.300 -0.098 0.000 1.036 156 V CB -0.473 31.285 31.823 -0.108 0.000 0.654 156 V HN 0.627 nan 8.190 nan 0.000 0.451 157 S N -0.472 115.071 115.700 -0.261 0.000 2.402 157 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 157 S C 1.941 176.466 174.600 -0.126 0.000 1.021 157 S CA 0.842 58.899 58.200 -0.238 0.000 0.974 157 S CB -0.265 62.767 63.200 -0.280 0.000 0.800 157 S HN 0.461 nan 8.310 nan 0.000 0.484 158 K N 1.754 122.103 120.400 -0.085 0.000 2.167 158 K HA 0.299 4.619 4.320 -0.000 0.000 0.203 158 K C 2.459 179.062 176.600 0.006 0.000 1.052 158 K CA 1.098 57.377 56.287 -0.014 0.000 0.956 158 K CB -1.033 31.498 32.500 0.053 0.000 0.735 158 K HN 0.494 nan 8.250 nan 0.000 0.451 159 A N 1.636 124.461 122.820 0.009 0.000 1.902 159 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 159 A C 2.415 180.012 177.584 0.021 0.000 1.181 159 A CA 1.977 54.031 52.037 0.029 0.000 0.623 159 A CB -0.568 18.457 19.000 0.042 0.000 0.818 159 A HN 0.270 nan 8.150 nan 0.000 0.443 160 A N -0.202 122.614 122.820 -0.008 0.000 1.902 160 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 160 A C 2.148 179.733 177.584 0.002 0.000 1.181 160 A CA 1.629 53.662 52.037 -0.007 0.000 0.623 160 A CB -0.573 18.398 19.000 -0.047 0.000 0.818 160 A HN 0.569 nan 8.150 nan 0.000 0.443 161 L N 0.151 121.368 121.223 -0.010 0.000 2.046 161 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 161 L C 2.059 178.940 176.870 0.019 0.000 1.077 161 L CA 2.531 57.370 54.840 -0.001 0.000 0.747 161 L CB -1.177 40.874 42.059 -0.013 0.000 0.896 161 L HN 0.551 nan 8.230 nan 0.000 0.432 162 E N -0.043 120.172 120.200 0.026 0.000 2.106 162 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 162 E C 2.199 178.834 176.600 0.058 0.000 0.984 162 E CA 1.119 57.539 56.400 0.034 0.000 0.806 162 E CB -0.069 29.651 29.700 0.034 0.000 0.750 162 E HN 0.636 nan 8.360 nan 0.000 0.458 163 A N 1.276 124.144 122.820 0.080 0.000 1.898 163 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 163 A C 2.154 179.876 177.584 0.230 0.000 1.181 163 A CA 0.889 53.018 52.037 0.153 0.000 0.620 163 A CB -0.472 18.622 19.000 0.156 0.000 0.819 163 A HN 0.206 nan 8.150 nan 0.000 0.442 164 L N -0.044 121.257 121.223 0.131 0.000 2.083 164 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 164 L C 2.429 179.368 176.870 0.115 0.000 1.083 164 L CA 2.688 57.600 54.840 0.119 0.000 0.752 164 L CB -1.094 40.984 42.059 0.031 0.000 0.899 164 L HN 0.381 nan 8.230 nan 0.000 0.433 165 T N -0.374 114.221 114.554 0.069 0.000 2.699 165 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 165 T C 1.985 176.701 174.700 0.027 0.000 1.036 165 T CA 1.809 63.930 62.100 0.036 0.000 1.147 165 T CB -0.207 68.670 68.868 0.015 0.000 0.862 165 T HN 0.397 nan 8.240 nan 0.000 0.446 166 R N -0.460 120.057 120.500 0.028 0.000 2.075 166 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 166 R C 2.313 178.530 176.300 -0.137 0.000 1.126 166 R CA 1.347 57.405 56.100 -0.070 0.000 0.963 166 R CB -0.423 29.802 30.300 -0.125 0.000 0.858 166 R HN 0.449 nan 8.270 nan 0.000 0.435 167 Y N 1.041 121.330 120.300 -0.017 0.000 2.163 167 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 167 Y C 2.274 178.157 175.900 -0.029 0.000 1.136 167 Y CA 1.184 59.271 58.100 -0.023 0.000 1.147 167 Y CB -0.250 38.194 38.460 -0.027 0.000 0.987 167 Y HN -0.041 nan 8.280 nan 0.000 0.509 168 L N -0.922 120.369 121.223 0.113 0.000 2.046 168 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 168 L C 2.678 179.552 176.870 0.007 0.000 1.077 168 L CA 1.126 55.992 54.840 0.043 0.000 0.747 168 L CB -0.911 41.167 42.059 0.032 0.000 0.896 168 L HN 0.219 nan 8.230 nan 0.000 0.432 169 A N -0.423 122.391 122.820 -0.010 0.000 1.940 169 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 169 A C 2.315 179.873 177.584 -0.043 0.000 1.176 169 A CA 1.838 53.856 52.037 -0.031 0.000 0.631 169 A CB -0.664 18.312 19.000 -0.039 0.000 0.814 169 A HN 0.219 nan 8.150 nan 0.000 0.446 170 V N -0.209 119.670 119.914 -0.057 0.000 2.302 170 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 170 V C 2.300 178.376 176.094 -0.031 0.000 1.036 170 V CA 1.946 64.211 62.300 -0.059 0.000 1.020 170 V CB -0.728 31.037 31.823 -0.096 0.000 0.657 170 V HN 0.602 nan 8.190 nan 0.000 0.453 171 E N 0.079 120.273 120.200 -0.010 0.000 2.285 171 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 171 E C 1.959 178.552 176.600 -0.011 0.000 0.997 171 E CA 0.719 57.119 56.400 0.000 0.000 0.845 171 E CB -0.002 29.713 29.700 0.025 0.000 0.782 171 E HN 0.506 nan 8.360 nan 0.000 0.491 172 L N 0.451 121.664 121.223 -0.016 0.000 2.591 172 L HA 0.050 4.390 4.340 -0.000 0.000 0.228 172 L C 2.148 178.998 176.870 -0.033 0.000 1.133 172 L CA -0.037 54.788 54.840 -0.024 0.000 0.880 172 L CB 0.038 42.083 42.059 -0.022 0.000 1.033 172 L HN 0.008 nan 8.230 nan 0.000 0.450 173 S N 0.934 116.613 115.700 -0.034 0.000 2.383 173 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 173 S C -0.471 174.108 174.600 -0.035 0.000 1.030 173 S CA 1.351 59.528 58.200 -0.039 0.000 1.002 173 S CB -0.726 62.452 63.200 -0.036 0.000 0.829 173 S HN 0.316 nan 8.310 nan 0.000 0.467 174 P HA -0.040 nan 4.420 nan 0.000 0.222 174 P C 0.676 177.962 177.300 -0.024 0.000 1.147 174 P CA 1.036 64.122 63.100 -0.023 0.000 0.790 174 P CB 0.015 31.704 31.700 -0.018 0.000 0.780 175 K N -0.470 119.913 120.400 -0.029 0.000 2.417 175 K HA 0.069 4.389 4.320 -0.000 0.000 0.196 175 K C 0.088 176.665 176.600 -0.038 0.000 1.023 175 K CA 0.109 56.379 56.287 -0.029 0.000 1.122 175 K CB 0.058 32.541 32.500 -0.028 0.000 0.850 175 K HN -0.029 nan 8.250 nan 0.000 0.521 176 Q N -0.185 119.586 119.800 -0.048 0.000 2.487 176 Q HA -0.207 4.133 4.340 -0.000 0.000 0.279 176 Q C -0.515 175.420 176.000 -0.108 0.000 1.228 176 Q CA 1.024 56.785 55.803 -0.069 0.000 0.873 176 Q CB -2.503 26.202 28.738 -0.055 0.000 1.260 176 Q HN 0.442 nan 8.270 nan 0.000 0.471 177 I N 0.845 121.357 120.570 -0.097 0.000 2.354 177 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 177 I C 0.431 176.470 176.117 -0.130 0.000 0.989 177 I CA -0.977 60.249 61.300 -0.124 0.000 1.188 177 I CB 1.121 39.086 38.000 -0.059 0.000 1.342 177 I HN -0.020 nan 8.210 nan 0.000 0.457 178 I N 7.314 127.759 120.570 -0.208 0.000 2.312 178 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 178 I C -0.442 175.643 176.117 -0.052 0.000 1.008 178 I CA -0.298 60.921 61.300 -0.136 0.000 1.226 178 I CB 1.432 39.328 38.000 -0.173 0.000 1.371 178 I HN 0.162 nan 8.210 nan 0.000 0.468 179 V N 7.126 127.023 119.914 -0.029 0.000 2.487 179 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 179 V C -0.187 175.898 176.094 -0.015 0.000 1.028 179 V CA -0.630 61.661 62.300 -0.014 0.000 0.860 179 V CB 1.499 33.317 31.823 -0.009 0.000 0.991 179 V HN 0.746 nan 8.190 nan 0.000 0.427 180 N N 1.767 120.455 118.700 -0.019 0.000 3.204 180 N HA 0.871 5.611 4.740 -0.000 0.000 0.285 180 N C -0.894 174.601 175.510 -0.025 0.000 1.536 180 N CA -0.396 52.644 53.050 -0.017 0.000 0.832 180 N CB 2.557 41.037 38.487 -0.012 0.000 1.645 180 N HN 0.767 nan 8.380 nan 0.000 0.586 181 A N 0.014 122.826 122.820 -0.014 0.000 2.566 181 A HA 0.763 5.083 4.320 -0.000 0.000 0.292 181 A C -1.429 176.153 177.584 -0.004 0.000 1.112 181 A CA -0.466 51.560 52.037 -0.019 0.000 0.707 181 A CB 1.393 20.387 19.000 -0.011 0.000 1.302 181 A HN 0.236 nan 8.150 nan 0.000 0.409 182 V N 0.750 120.660 119.914 -0.006 0.000 2.588 182 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 182 V C -0.011 176.087 176.094 0.006 0.000 1.042 182 V CA -0.466 61.837 62.300 0.005 0.000 0.877 182 V CB 1.686 33.511 31.823 0.002 0.000 0.996 182 V HN 0.976 nan 8.190 nan 0.000 0.425 183 S N 3.216 118.923 115.700 0.010 0.000 2.478 183 S HA 0.812 5.282 4.470 -0.000 0.000 0.312 183 S C 0.034 174.636 174.600 0.004 0.000 1.094 183 S CA -0.035 58.172 58.200 0.012 0.000 1.081 183 S CB 1.280 64.489 63.200 0.017 0.000 1.007 183 S HN 1.132 nan 8.310 nan 0.000 0.475 184 G N 2.468 111.268 108.800 0.001 0.000 2.441 184 G HA2 0.637 4.597 3.960 -0.000 0.000 0.334 184 G HA3 0.637 4.597 3.960 -0.000 0.000 0.334 184 G C 0.367 175.247 174.900 -0.033 0.000 1.161 184 G CA -0.477 44.614 45.100 -0.014 0.000 0.935 184 G HN 0.962 nan 8.290 nan 0.000 0.488 185 G N -0.658 108.116 108.800 -0.044 0.000 2.553 185 G HA2 0.584 4.544 3.960 -0.000 0.000 0.278 185 G HA3 0.584 4.544 3.960 -0.000 0.000 0.278 185 G C 0.541 175.389 174.900 -0.088 0.000 1.349 185 G CA 0.233 45.291 45.100 -0.070 0.000 1.037 185 G HN 1.137 nan 8.290 nan 0.000 0.508 186 A N -1.048 121.700 122.820 -0.120 0.000 2.462 186 A HA 0.549 4.869 4.320 -0.000 0.000 0.243 186 A C -0.080 177.441 177.584 -0.105 0.000 1.076 186 A CA 0.172 52.118 52.037 -0.152 0.000 0.773 186 A CB -0.104 18.780 19.000 -0.194 0.000 1.010 186 A HN 0.516 nan 8.150 nan 0.000 0.493 187 I N 0.941 121.453 120.570 -0.096 0.000 2.647 187 I HA 0.209 4.379 4.170 -0.000 0.000 0.295 187 I C -0.796 175.285 176.117 -0.060 0.000 1.078 187 I CA -0.727 60.537 61.300 -0.060 0.000 1.048 187 I CB 2.276 40.256 38.000 -0.034 0.000 1.239 187 I HN 0.595 nan 8.210 nan 0.000 0.421 188 D N 4.790 125.162 120.400 -0.047 0.000 2.551 188 D HA 0.140 4.780 4.640 -0.000 0.000 0.223 188 D C 0.030 176.317 176.300 -0.022 0.000 1.144 188 D CA 0.107 54.082 54.000 -0.043 0.000 1.025 188 D CB 0.182 40.960 40.800 -0.038 0.000 1.085 188 D HN 0.685 nan 8.370 nan 0.000 0.506 189 T N -1.132 113.416 114.554 -0.011 0.000 2.841 189 T HA 0.288 4.638 4.350 -0.000 0.000 0.276 189 T C 0.984 175.697 174.700 0.021 0.000 1.003 189 T CA -0.740 61.367 62.100 0.011 0.000 0.995 189 T CB 1.108 69.995 68.868 0.032 0.000 1.260 189 T HN -0.156 nan 8.240 nan 0.000 0.581 190 D N 0.195 120.613 120.400 0.031 0.000 2.264 190 D HA 0.041 4.681 4.640 -0.000 0.000 0.208 190 D C 2.219 178.544 176.300 0.042 0.000 0.966 190 D CA 1.265 55.277 54.000 0.020 0.000 0.864 190 D CB -0.633 40.182 40.800 0.024 0.000 0.933 190 D HN 0.702 nan 8.370 nan 0.000 0.499 191 A N 0.615 123.516 122.820 0.135 0.000 1.978 191 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 191 A C 2.237 180.032 177.584 0.351 0.000 1.170 191 A CA 0.776 52.999 52.037 0.309 0.000 0.636 191 A CB -0.658 18.526 19.000 0.306 0.000 0.810 191 A HN 0.258 nan 8.150 nan 0.000 0.448 192 L N -0.807 120.520 121.223 0.174 0.000 2.362 192 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 192 L C 2.440 179.440 176.870 0.215 0.000 1.134 192 L CA 1.296 56.222 54.840 0.144 0.000 0.807 192 L CB -0.410 41.608 42.059 -0.070 0.000 0.927 192 L HN 0.463 nan 8.230 nan 0.000 0.447 193 K N -0.378 120.058 120.400 0.060 0.000 2.360 193 K HA -0.172 4.147 4.320 -0.000 0.000 0.201 193 K C 1.806 178.376 176.600 -0.051 0.000 1.046 193 K CA 0.872 57.134 56.287 -0.041 0.000 0.945 193 K CB 0.049 32.459 32.500 -0.149 0.000 0.750 193 K HN 0.452 nan 8.250 nan 0.000 0.464 194 H N -0.888 118.303 119.070 0.202 0.000 2.524 194 H HA -0.030 4.526 4.556 -0.000 0.000 0.282 194 H C -0.115 175.226 175.328 0.021 0.000 1.016 194 H CA 0.543 56.638 56.048 0.079 0.000 1.270 194 H CB -0.040 29.724 29.762 0.004 0.000 1.394 194 H HN 0.011 nan 8.280 nan 0.000 0.568 195 F N 1.462 121.481 119.950 0.116 0.000 2.411 195 F HA 0.211 4.738 4.527 -0.000 0.000 0.355 195 F C -1.252 174.573 175.800 0.041 0.000 1.117 195 F CA -2.717 55.330 58.000 0.079 0.000 1.139 195 F CB 1.263 40.297 39.000 0.057 0.000 1.120 195 F HN -0.100 nan 8.300 nan 0.000 0.493 196 P HA -0.165 nan 4.420 nan 0.000 0.219 196 P C 0.563 177.939 177.300 0.126 0.000 1.146 196 P CA 1.227 64.398 63.100 0.117 0.000 0.808 196 P CB 0.086 31.832 31.700 0.078 0.000 0.779 197 N N -0.542 118.263 118.700 0.175 0.000 2.327 197 N HA 0.020 4.760 4.740 -0.000 0.000 0.231 197 N C 1.336 176.891 175.510 0.075 0.000 1.130 197 N CA -0.198 52.923 53.050 0.118 0.000 0.845 197 N CB -0.674 37.885 38.487 0.121 0.000 1.073 197 N HN 0.081 nan 8.380 nan 0.000 0.496 198 R N 1.210 121.763 120.500 0.089 0.000 2.133 198 R HA -0.192 4.148 4.340 -0.000 0.000 0.245 198 R C 1.064 177.342 176.300 -0.037 0.000 1.137 198 R CA 1.757 57.856 56.100 -0.001 0.000 0.947 198 R CB 0.025 30.345 30.300 0.034 0.000 0.865 198 R HN 0.104 nan 8.270 nan 0.000 0.437 199 E N 0.658 120.853 120.200 -0.008 0.000 2.118 199 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 199 E C 1.734 178.319 176.600 -0.024 0.000 0.992 199 E CA 1.303 57.693 56.400 -0.017 0.000 0.804 199 E CB -0.339 29.359 29.700 -0.003 0.000 0.741 199 E HN 0.494 nan 8.360 nan 0.000 0.458 200 D N 0.617 121.008 120.400 -0.015 0.000 2.117 200 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 200 D C 2.247 178.519 176.300 -0.047 0.000 0.987 200 D CA 0.597 54.587 54.000 -0.017 0.000 0.829 200 D CB -0.283 40.520 40.800 0.005 0.000 0.961 200 D HN 0.164 nan 8.370 nan 0.000 0.460 201 L N 0.229 121.401 121.223 -0.084 0.000 2.017 201 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 201 L C 2.587 179.382 176.870 -0.125 0.000 1.073 201 L CA 0.699 55.453 54.840 -0.145 0.000 0.745 201 L CB -0.337 41.555 42.059 -0.278 0.000 0.894 201 L HN 0.039 nan 8.230 nan 0.000 0.432 202 L N -0.528 120.631 121.223 -0.107 0.000 2.046 202 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 202 L C 2.601 179.437 176.870 -0.058 0.000 1.077 202 L CA 1.249 56.040 54.840 -0.082 0.000 0.747 202 L CB -0.452 41.568 42.059 -0.065 0.000 0.896 202 L HN 0.255 nan 8.230 nan 0.000 0.432 203 E N 0.394 120.567 120.200 -0.046 0.000 2.072 203 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 203 E C 1.886 178.465 176.600 -0.034 0.000 0.985 203 E CA 1.512 57.892 56.400 -0.033 0.000 0.801 203 E CB -0.183 29.503 29.700 -0.023 0.000 0.750 203 E HN 0.388 nan 8.360 nan 0.000 0.452 204 D N -0.361 120.015 120.400 -0.040 0.000 2.123 204 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 204 D C 1.772 178.046 176.300 -0.043 0.000 0.992 204 D CA 1.600 55.578 54.000 -0.038 0.000 0.833 204 D CB -0.049 40.727 40.800 -0.041 0.000 0.954 204 D HN 0.286 nan 8.370 nan 0.000 0.455 205 A N 0.887 123.673 122.820 -0.057 0.000 1.930 205 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 205 A C 2.357 179.915 177.584 -0.043 0.000 1.175 205 A CA 1.081 53.084 52.037 -0.057 0.000 0.627 205 A CB -0.435 18.520 19.000 -0.074 0.000 0.815 205 A HN 0.198 nan 8.150 nan 0.000 0.443 206 R N -1.005 119.471 120.500 -0.040 0.000 2.090 206 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 206 R C 2.093 178.378 176.300 -0.025 0.000 1.110 206 R CA 1.374 57.456 56.100 -0.031 0.000 0.973 206 R CB -0.080 30.202 30.300 -0.029 0.000 0.869 206 R HN 0.484 nan 8.270 nan 0.000 0.440 207 Q N -0.692 119.094 119.800 -0.024 0.000 2.391 207 Q HA 0.111 4.451 4.340 -0.000 0.000 0.211 207 Q C 0.812 176.802 176.000 -0.017 0.000 0.908 207 Q CA 0.686 56.478 55.803 -0.019 0.000 0.920 207 Q CB 0.484 29.212 28.738 -0.016 0.000 1.056 207 Q HN 0.289 nan 8.270 nan 0.000 0.523 208 N N 0.160 118.848 118.700 -0.020 0.000 2.197 208 N HA 0.042 4.782 4.740 -0.000 0.000 0.201 208 N C -0.305 175.193 175.510 -0.019 0.000 1.148 208 N CA 0.182 53.221 53.050 -0.018 0.000 0.883 208 N CB 0.931 39.408 38.487 -0.017 0.000 1.012 208 N HN -0.011 nan 8.380 nan 0.000 0.507 209 T N 2.436 116.977 114.554 -0.023 0.000 2.814 209 T HA 0.149 4.499 4.350 -0.000 0.000 0.297 209 T C -1.518 173.170 174.700 -0.020 0.000 0.956 209 T CA -0.997 61.089 62.100 -0.024 0.000 1.123 209 T CB 1.978 70.829 68.868 -0.028 0.000 0.902 209 T HN -0.002 nan 8.240 nan 0.000 0.528 210 P HA -0.067 nan 4.420 nan 0.000 0.216 210 P C 1.428 178.718 177.300 -0.016 0.000 1.150 210 P CA 0.595 63.686 63.100 -0.015 0.000 0.837 210 P CB 0.068 31.760 31.700 -0.014 0.000 0.786 211 A N -0.699 122.110 122.820 -0.018 0.000 2.076 211 A HA 0.103 4.423 4.320 -0.000 0.000 0.220 211 A C 1.851 179.424 177.584 -0.018 0.000 1.160 211 A CA 1.681 53.707 52.037 -0.019 0.000 0.653 211 A CB -1.560 17.427 19.000 -0.021 0.000 0.801 211 A HN 0.296 nan 8.150 nan 0.000 0.455 212 G N -1.385 107.404 108.800 -0.018 0.000 2.141 212 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.231 212 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.231 212 G C 0.137 175.026 174.900 -0.019 0.000 0.984 212 G CA 0.611 45.701 45.100 -0.017 0.000 0.660 212 G HN 1.357 nan 8.290 nan 0.000 0.525 213 R N -1.814 118.674 120.500 -0.021 0.000 2.733 213 R HA 0.776 5.116 4.340 -0.000 0.000 0.272 213 R C -0.180 176.104 176.300 -0.027 0.000 1.029 213 R CA -1.302 54.784 56.100 -0.023 0.000 0.888 213 R CB 0.593 30.880 30.300 -0.021 0.000 1.251 213 R HN 0.109 nan 8.270 nan 0.000 0.464 214 M N 1.286 120.868 119.600 -0.030 0.000 2.241 214 M HA 0.195 4.675 4.480 -0.000 0.000 0.335 214 M C 0.009 176.290 176.300 -0.033 0.000 1.122 214 M CA -0.706 54.572 55.300 -0.036 0.000 1.164 214 M CB 1.476 34.051 32.600 -0.041 0.000 1.459 214 M HN 0.344 nan 8.290 nan 0.000 0.461 215 V N 2.855 122.747 119.914 -0.036 0.000 2.788 215 V HA -0.043 4.077 4.120 -0.000 0.000 0.307 215 V C 0.445 176.521 176.094 -0.029 0.000 1.069 215 V CA 0.379 62.660 62.300 -0.032 0.000 1.173 215 V CB -0.016 31.787 31.823 -0.034 0.000 0.925 215 V HN 0.698 nan 8.190 nan 0.000 0.492 216 E N 2.868 123.055 120.200 -0.023 0.000 2.281 216 E HA 0.434 4.784 4.350 -0.000 0.000 0.262 216 E C 1.102 177.694 176.600 -0.014 0.000 0.933 216 E CA -0.861 55.528 56.400 -0.019 0.000 0.809 216 E CB 2.077 31.767 29.700 -0.016 0.000 1.242 216 E HN 0.439 nan 8.360 nan 0.000 0.418 217 I N 0.786 121.349 120.570 -0.011 0.000 2.194 217 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 217 I C 2.268 178.381 176.117 -0.006 0.000 1.093 217 I CA 1.318 62.615 61.300 -0.006 0.000 1.355 217 I CB -0.235 37.763 38.000 -0.002 0.000 1.046 217 I HN 0.325 nan 8.210 nan 0.000 0.413 218 K N 1.183 121.579 120.400 -0.007 0.000 2.103 218 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 218 K C 1.566 178.162 176.600 -0.007 0.000 1.048 218 K CA 1.724 58.007 56.287 -0.006 0.000 0.930 218 K CB -0.473 32.023 32.500 -0.007 0.000 0.716 218 K HN 0.327 nan 8.250 nan 0.000 0.444 219 D N -0.452 119.942 120.400 -0.010 0.000 2.144 219 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 219 D C 1.846 178.143 176.300 -0.006 0.000 0.978 219 D CA 1.000 54.994 54.000 -0.011 0.000 0.833 219 D CB -0.012 40.779 40.800 -0.015 0.000 0.961 219 D HN 0.202 nan 8.370 nan 0.000 0.470 220 M N 0.513 120.110 119.600 -0.006 0.000 2.099 220 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 220 M C 2.472 178.771 176.300 -0.001 0.000 1.067 220 M CA 0.702 56.000 55.300 -0.003 0.000 1.124 220 M CB -0.861 31.736 32.600 -0.005 0.000 1.353 220 M HN -0.101 nan 8.290 nan 0.000 0.410 221 V N 0.682 120.593 119.914 -0.004 0.000 2.427 221 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 221 V C 1.902 178.000 176.094 0.006 0.000 1.051 221 V CA 1.641 63.938 62.300 -0.006 0.000 1.048 221 V CB -0.838 30.980 31.823 -0.007 0.000 0.666 221 V HN 0.330 nan 8.190 nan 0.000 0.456 222 D N 0.125 120.531 120.400 0.010 0.000 2.123 222 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 222 D C 2.278 178.613 176.300 0.057 0.000 0.992 222 D CA 1.979 55.992 54.000 0.023 0.000 0.833 222 D CB -0.334 40.469 40.800 0.005 0.000 0.954 222 D HN 0.404 nan 8.370 nan 0.000 0.455 223 T N 0.250 114.836 114.554 0.053 0.000 2.812 223 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 223 T C 2.275 177.037 174.700 0.103 0.000 1.042 223 T CA 0.482 62.646 62.100 0.107 0.000 1.140 223 T CB -0.205 68.705 68.868 0.071 0.000 0.870 223 T HN -0.039 nan 8.240 nan 0.000 0.445 224 V N 1.780 121.713 119.914 0.031 0.000 2.287 224 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 224 V C 2.538 178.612 176.094 -0.033 0.000 1.053 224 V CA 2.132 64.420 62.300 -0.019 0.000 1.027 224 V CB -0.611 31.183 31.823 -0.047 0.000 0.646 224 V HN 0.587 nan 8.190 nan 0.000 0.447 225 E N -0.288 119.913 120.200 0.001 0.000 2.110 225 E HA -0.276 4.073 4.350 -0.000 0.000 0.193 225 E C 2.124 178.739 176.600 0.025 0.000 0.988 225 E CA 1.685 58.083 56.400 -0.004 0.000 0.804 225 E CB -0.262 29.454 29.700 0.027 0.000 0.745 225 E HN 0.644 nan 8.360 nan 0.000 0.458 226 F N 0.982 120.899 119.950 -0.055 0.000 2.113 226 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 226 F C 1.897 177.658 175.800 -0.065 0.000 1.103 226 F CA 1.128 59.099 58.000 -0.048 0.000 1.248 226 F CB -0.009 38.972 39.000 -0.032 0.000 0.999 226 F HN -0.011 nan 8.300 nan 0.000 0.475 227 L N 0.468 121.521 121.223 -0.283 0.000 2.201 227 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 227 L C 2.069 178.706 176.870 -0.388 0.000 1.105 227 L CA 1.029 55.633 54.840 -0.393 0.000 0.775 227 L CB -0.526 41.442 42.059 -0.153 0.000 0.913 227 L HN 0.309 nan 8.230 nan 0.000 0.440 228 V N -4.446 115.240 119.914 -0.380 0.000 3.596 228 V HA 0.100 4.220 4.120 -0.000 0.000 0.289 228 V C 1.879 177.584 176.094 -0.648 0.000 1.336 228 V CA 0.640 62.553 62.300 -0.644 0.000 1.137 228 V CB -0.036 31.561 31.823 -0.378 0.000 0.966 228 V HN 0.391 nan 8.190 nan 0.000 0.428 229 S N 0.637 116.089 115.700 -0.415 0.000 2.558 229 S HA 0.022 4.492 4.470 -0.000 0.000 0.217 229 S C 1.482 175.996 174.600 -0.144 0.000 0.975 229 S CA 0.837 58.917 58.200 -0.199 0.000 0.912 229 S CB -0.203 62.945 63.200 -0.087 0.000 0.776 229 S HN 2.072 nan 8.310 nan 0.000 0.526 230 S N -0.414 115.178 115.700 -0.181 0.000 2.691 230 S HA -0.212 4.258 4.470 -0.000 0.000 0.262 230 S C 0.666 175.245 174.600 -0.035 0.000 1.284 230 S CA 1.156 59.346 58.200 -0.017 0.000 1.372 230 S CB -2.022 61.197 63.200 0.032 0.000 1.693 230 S HN 0.489 nan 8.310 nan 0.000 0.647 231 K N 1.473 121.815 120.400 -0.096 0.000 2.404 231 K HA 0.667 4.987 4.320 -0.000 0.000 0.194 231 K C 1.280 177.807 176.600 -0.121 0.000 1.023 231 K CA 0.802 57.077 56.287 -0.020 0.000 1.094 231 K CB 0.329 32.915 32.500 0.143 0.000 0.841 231 K HN 0.823 nan 8.250 nan 0.000 0.523 232 A N 0.126 122.739 122.820 -0.345 0.000 2.610 232 A HA 0.173 4.492 4.320 -0.000 0.000 0.291 232 A C 0.210 177.702 177.584 -0.154 0.000 1.116 232 A CA -0.273 51.504 52.037 -0.432 0.000 0.963 232 A CB 0.187 18.569 19.000 -1.030 0.000 1.220 232 A HN -0.036 nan 8.150 nan 0.000 0.530 233 D N -0.051 120.320 120.400 -0.048 0.000 2.348 233 D HA -0.032 4.608 4.640 -0.000 0.000 0.216 233 D C 1.263 177.557 176.300 -0.011 0.000 0.970 233 D CA 0.945 54.949 54.000 0.006 0.000 0.889 233 D CB 0.135 40.953 40.800 0.031 0.000 0.912 233 D HN 0.315 nan 8.370 nan 0.000 0.524 234 M N 0.011 119.607 119.600 -0.007 0.000 2.356 234 M HA 0.223 4.703 4.480 -0.000 0.000 0.262 234 M C 0.051 176.353 176.300 0.004 0.000 1.097 234 M CA -0.103 55.196 55.300 -0.001 0.000 0.991 234 M CB 0.516 33.121 32.600 0.010 0.000 1.450 234 M HN -0.132 nan 8.290 nan 0.000 0.495 235 I N 1.827 122.396 120.570 -0.002 0.000 2.325 235 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 235 I C 0.097 176.208 176.117 -0.009 0.000 1.019 235 I CA -0.114 61.191 61.300 0.008 0.000 1.302 235 I CB 0.616 38.630 38.000 0.023 0.000 1.401 235 I HN 0.063 nan 8.210 nan 0.000 0.485 236 R N 4.367 124.861 120.500 -0.010 0.000 2.533 236 R HA 0.408 4.748 4.340 -0.000 0.000 0.288 236 R C 0.335 176.621 176.300 -0.024 0.000 1.039 236 R CA -0.581 55.506 56.100 -0.021 0.000 0.909 236 R CB 1.972 32.255 30.300 -0.029 0.000 1.195 236 R HN 0.900 nan 8.270 nan 0.000 0.438 237 G N 1.700 110.485 108.800 -0.024 0.000 2.153 237 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 237 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 237 G C 0.049 174.939 174.900 -0.016 0.000 0.994 237 G CA 0.123 45.206 45.100 -0.028 0.000 0.698 237 G HN 0.412 nan 8.290 nan 0.000 0.521 238 Q N 0.107 119.904 119.800 -0.005 0.000 2.214 238 Q HA 0.604 4.944 4.340 -0.000 0.000 0.251 238 Q C -0.133 175.873 176.000 0.011 0.000 0.936 238 Q CA -0.022 55.785 55.803 0.006 0.000 0.894 238 Q CB 1.529 30.278 28.738 0.017 0.000 1.252 238 Q HN 0.196 nan 8.270 nan 0.000 0.448 239 T N 2.287 116.849 114.554 0.015 0.000 2.772 239 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 239 T C 0.331 175.045 174.700 0.022 0.000 0.994 239 T CA -0.407 61.703 62.100 0.017 0.000 0.951 239 T CB 0.288 69.166 68.868 0.017 0.000 0.933 239 T HN 0.309 nan 8.240 nan 0.000 0.447 240 I N 4.266 124.853 120.570 0.028 0.000 2.325 240 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 240 I C 0.156 176.286 176.117 0.022 0.000 1.019 240 I CA -0.619 60.701 61.300 0.034 0.000 1.302 240 I CB 0.925 38.960 38.000 0.059 0.000 1.401 240 I HN 0.461 nan 8.210 nan 0.000 0.485 241 I N 7.119 127.698 120.570 0.015 0.000 2.352 241 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 241 I C -0.250 175.868 176.117 0.000 0.000 1.036 241 I CA -0.398 60.906 61.300 0.006 0.000 1.336 241 I CB 1.267 39.270 38.000 0.005 0.000 1.407 241 I HN 0.242 nan 8.210 nan 0.000 0.497 242 V N 6.435 126.347 119.914 -0.004 0.000 2.266 242 V HA 0.221 4.341 4.120 -0.000 0.000 0.271 242 V C -0.166 175.917 176.094 -0.017 0.000 1.032 242 V CA -0.263 62.031 62.300 -0.010 0.000 0.806 242 V CB 0.796 32.616 31.823 -0.006 0.000 1.052 242 V HN 0.891 nan 8.190 nan 0.000 0.449 243 D N 2.348 122.736 120.400 -0.020 0.000 2.602 243 D HA 0.159 4.799 4.640 -0.000 0.000 0.265 243 D C 1.233 177.517 176.300 -0.026 0.000 1.454 243 D CA 0.383 54.367 54.000 -0.026 0.000 0.795 243 D CB 0.399 41.184 40.800 -0.026 0.000 1.140 243 D HN 0.663 nan 8.370 nan 0.000 0.486 244 G N 0.380 109.165 108.800 -0.024 0.000 2.175 244 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.265 244 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.265 244 G C 1.283 176.171 174.900 -0.021 0.000 0.979 244 G CA 0.898 45.984 45.100 -0.024 0.000 0.663 244 G HN 1.525 nan 8.290 nan 0.000 0.533 245 G N -1.053 107.736 108.800 -0.019 0.000 2.176 245 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.232 245 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.232 245 G C 1.000 175.891 174.900 -0.015 0.000 0.986 245 G CA 1.317 46.407 45.100 -0.016 0.000 0.643 245 G HN 1.356 nan 8.290 nan 0.000 0.522 246 R N 2.092 122.581 120.500 -0.019 0.000 2.091 246 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 246 R C 2.797 179.088 176.300 -0.014 0.000 1.136 246 R CA 2.869 58.957 56.100 -0.020 0.000 0.959 246 R CB -0.632 29.650 30.300 -0.030 0.000 0.856 246 R HN 0.819 nan 8.270 nan 0.000 0.437 247 S N -0.435 115.257 115.700 -0.013 0.000 2.555 247 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 247 S C 1.821 176.421 174.600 0.000 0.000 0.978 247 S CA 0.646 58.843 58.200 -0.005 0.000 0.934 247 S CB -0.333 62.865 63.200 -0.003 0.000 0.766 247 S HN 0.368 nan 8.310 nan 0.000 0.533 248 L N 0.495 121.717 121.223 -0.003 0.000 2.217 248 L HA 0.201 4.541 4.340 -0.000 0.000 0.211 248 L C 0.934 177.805 176.870 0.001 0.000 1.107 248 L CA 0.367 55.207 54.840 -0.000 0.000 0.783 248 L CB -0.566 41.491 42.059 -0.003 0.000 0.919 248 L HN 0.290 nan 8.230 nan 0.000 0.442 249 L N -0.220 121.002 121.223 -0.000 0.000 2.452 249 L HA 0.081 4.421 4.340 -0.000 0.000 0.267 249 L C 0.564 177.438 176.870 0.005 0.000 1.188 249 L CA 0.022 54.863 54.840 0.001 0.000 0.821 249 L CB 1.324 43.382 42.059 -0.002 0.000 1.102 249 L HN -0.203 nan 8.230 nan 0.000 0.470 250 V N 4.314 124.231 119.914 0.006 0.000 2.841 250 V HA 0.176 4.296 4.120 -0.000 0.000 0.363 250 V C 0.393 176.492 176.094 0.008 0.000 1.330 250 V CA -0.265 62.041 62.300 0.009 0.000 1.207 250 V CB 0.471 32.300 31.823 0.010 0.000 1.318 250 V HN 0.640 nan 8.190 nan 0.000 0.603 251 L N 0.000 121.227 121.223 0.007 0.000 2.949 251 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 251 L CA 0.000 54.843 54.840 0.005 0.000 0.813 251 L CB 0.000 42.062 42.059 0.004 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502