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 1y3n_1_A DATA FIRST_RESID 1 DATA SEQUENCE REATWVTEKP LTLKIHMHFR DKWVWDENWP VAREVARLTN VKLVGVANRA DATA SEQUENCE ATNSQEQFNL MMASGQLPDI VGGDNLKDKF IRYGMEGAFI PLNKLIDQNA DATA SEQUENCE PNLKAFFKTH PEVQRAITAP DGNIYYLPYV PDGLVSRGYF IRQDWLDKLH DATA SEQUENCE LKTPQTVDEL YTVLKAFKEK DPNGNGKADE IPFINRDPEE VFRLVNFWGA DATA SEQUENCE RSTGSNTWMD FYVENGKIKH PFAEVAFKDG IKHVAQWYKE GLIDPEIFTR DATA SEQUENCE KARSREQTFG NNIGGMTHDW FASTALFNDA LSKNIPGFKL VPMAPPINSK DATA SEQUENCE GQRWEEDARQ IPRPDGWAIT ATNKNPVETI KLFDFYFGPK GRELSNFGVP DATA SEQUENCE GLTYDIKNGK PVYKDTVLKA AQPVNNQMYD IGAQIPIGFW QDYEYERQWT DATA SEQUENCE NDVALQGIDM YIKNKYVLPQ FTGVNLTVEE REIYDKYWPD VKTYMFEMGQ DATA SEQUENCE SWVMGTKDPE KTWNDYQQQL KNRGFYQVMI VMQKAYDRQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 175.611 176.300 -1.149 0.000 0.893 1 R CA 0.000 55.125 56.100 -1.626 0.000 0.921 1 R CB 0.000 29.657 30.300 -1.072 0.000 0.687 2 E N 1.679 120.956 120.200 -1.539 0.000 2.288 2 E HA 0.375 4.691 4.350 -0.057 0.000 0.268 2 E C -0.080 176.307 176.600 -0.355 0.000 0.885 2 E CA -0.133 55.883 56.400 -0.641 0.000 0.767 2 E CB 2.008 31.512 29.700 -0.327 0.000 1.220 2 E HN 0.728 nan 8.360 nan 0.000 0.427 3 A N 1.249 123.980 122.820 -0.149 0.000 2.125 3 A HA -0.129 4.156 4.320 -0.057 0.000 0.219 3 A C 1.637 179.254 177.584 0.055 0.000 1.156 3 A CA 1.954 53.968 52.037 -0.038 0.000 0.671 3 A CB -0.591 18.402 19.000 -0.012 0.000 0.794 3 A HN 0.582 nan 8.150 nan 0.000 0.459 4 T N -5.261 109.345 114.554 0.087 0.000 3.107 4 T HA 0.050 4.366 4.350 -0.057 0.000 0.249 4 T C 0.157 174.981 174.700 0.207 0.000 1.096 4 T CA -0.475 61.722 62.100 0.162 0.000 1.012 4 T CB -0.341 68.631 68.868 0.172 0.000 0.977 4 T HN 0.348 nan 8.240 nan 0.000 0.527 5 W N 3.034 124.312 121.300 -0.035 0.000 2.295 5 W HA 0.323 4.950 4.660 -0.055 0.000 0.335 5 W C 1.384 177.887 176.519 -0.028 0.000 1.351 5 W CA -1.384 55.931 57.345 -0.049 0.000 1.273 5 W CB 0.369 29.810 29.460 -0.030 0.000 1.214 5 W HN 0.111 nan 8.180 nan 0.000 0.563 6 V N 0.813 120.782 119.914 0.091 0.000 3.621 6 V HA 0.254 4.340 4.120 -0.057 0.000 0.285 6 V C 0.238 176.339 176.094 0.011 0.000 1.346 6 V CA 0.528 62.857 62.300 0.048 0.000 1.104 6 V CB -0.102 31.725 31.823 0.008 0.000 0.913 6 V HN 0.516 nan 8.190 nan 0.000 0.432 7 T N -0.653 113.891 114.554 -0.016 0.000 3.097 7 T HA 0.343 4.659 4.350 -0.057 0.000 0.332 7 T C 0.165 174.839 174.700 -0.044 0.000 1.269 7 T CA 0.306 62.378 62.100 -0.047 0.000 1.076 7 T CB 2.160 70.956 68.868 -0.121 0.000 1.209 7 T HN 0.278 nan 8.240 nan 0.000 0.474 8 E N 3.351 123.582 120.200 0.052 0.000 2.072 8 E HA 0.092 4.408 4.350 -0.057 0.000 0.190 8 E C 0.632 177.223 176.600 -0.014 0.000 0.982 8 E CA 1.227 57.718 56.400 0.152 0.000 0.803 8 E CB 0.156 29.943 29.700 0.145 0.000 0.755 8 E HN 0.547 nan 8.360 nan 0.000 0.453 9 K N 1.006 121.364 120.400 -0.069 0.000 2.258 9 K HA 0.208 4.493 4.320 -0.057 0.000 0.284 9 K C -2.447 174.032 176.600 -0.201 0.000 1.051 9 K CA -2.359 53.867 56.287 -0.102 0.000 0.923 9 K CB 0.832 33.297 32.500 -0.058 0.000 1.046 9 K HN -0.078 nan 8.250 nan 0.000 0.474 10 P HA -0.086 nan 4.420 nan 0.000 0.262 10 P C -1.268 175.927 177.300 -0.176 0.000 1.182 10 P CA -0.075 62.867 63.100 -0.262 0.000 0.761 10 P CB 0.441 32.026 31.700 -0.191 0.000 0.795 11 L N 3.970 125.085 121.223 -0.181 0.000 2.385 11 L HA 0.573 4.878 4.340 -0.057 0.000 0.273 11 L C -0.681 176.129 176.870 -0.100 0.000 0.990 11 L CA 0.095 54.858 54.840 -0.127 0.000 0.821 11 L CB 1.982 43.962 42.059 -0.132 0.000 1.279 11 L HN 0.208 nan 8.230 nan 0.000 0.412 12 T N 5.879 120.389 114.554 -0.073 0.000 2.807 12 T HA 0.700 5.016 4.350 -0.057 0.000 0.279 12 T C -0.577 174.091 174.700 -0.054 0.000 0.993 12 T CA -0.331 61.740 62.100 -0.049 0.000 0.970 12 T CB 1.010 69.861 68.868 -0.029 0.000 0.950 12 T HN 0.458 nan 8.240 nan 0.000 0.441 13 L N 2.404 123.593 121.223 -0.058 0.000 2.354 13 L HA 0.595 4.901 4.340 -0.057 0.000 0.264 13 L C -0.115 176.717 176.870 -0.064 0.000 1.008 13 L CA -1.199 53.597 54.840 -0.073 0.000 0.819 13 L CB 2.194 44.185 42.059 -0.114 0.000 1.339 13 L HN 0.363 nan 8.230 nan 0.000 0.420 14 K N 2.528 122.897 120.400 -0.052 0.000 2.183 14 K HA 0.597 4.883 4.320 -0.057 0.000 0.274 14 K C -1.034 175.542 176.600 -0.040 0.000 1.009 14 K CA -0.377 55.892 56.287 -0.031 0.000 0.888 14 K CB 2.409 34.908 32.500 -0.002 0.000 1.078 14 K HN 0.430 nan 8.250 nan 0.000 0.459 15 I N 1.989 122.524 120.570 -0.058 0.000 2.498 15 I HA 0.221 4.357 4.170 -0.057 0.000 0.290 15 I C -1.281 174.885 176.117 0.081 0.000 1.032 15 I CA -0.874 60.401 61.300 -0.041 0.000 1.073 15 I CB 1.365 39.202 38.000 -0.273 0.000 1.251 15 I HN 0.712 nan 8.210 nan 0.000 0.426 16 H N 8.266 127.399 119.070 0.105 0.000 2.623 16 H HA 0.533 5.054 4.556 -0.059 0.000 0.299 16 H C -1.163 174.324 175.328 0.264 0.000 1.052 16 H CA -0.487 55.658 56.048 0.161 0.000 1.231 16 H CB 1.006 30.836 29.762 0.114 0.000 1.389 16 H HN 0.651 nan 8.280 nan 0.000 0.469 17 M N 6.489 126.088 119.600 -0.001 0.000 2.122 17 M HA 0.221 4.667 4.480 -0.057 0.000 0.269 17 M C -2.240 174.243 176.300 0.306 0.000 0.954 17 M CA -0.579 54.880 55.300 0.266 0.000 0.998 17 M CB 0.746 33.597 32.600 0.418 0.000 1.755 17 M HN 0.698 nan 8.290 nan 0.000 0.459 18 H N 6.364 125.570 119.070 0.226 0.000 2.589 18 H HA 0.581 5.102 4.556 -0.058 0.000 0.335 18 H C -2.118 173.440 175.328 0.383 0.000 1.019 18 H CA -0.242 55.941 56.048 0.225 0.000 1.213 18 H CB 0.959 30.783 29.762 0.104 0.000 1.472 18 H HN 0.763 nan 8.280 nan 0.000 0.508 19 F N 1.201 121.206 119.950 0.091 0.000 2.613 19 F HA 0.516 5.010 4.527 -0.054 0.000 0.314 19 F C 0.610 176.466 175.800 0.094 0.000 1.075 19 F CA -1.323 56.775 58.000 0.163 0.000 0.945 19 F CB 1.177 40.274 39.000 0.162 0.000 1.310 19 F HN 0.519 nan 8.300 nan 0.000 0.467 20 R N 1.191 121.820 120.500 0.215 0.000 3.627 20 R HA -0.223 4.083 4.340 -0.057 0.000 0.281 20 R C -0.577 175.621 176.300 -0.170 0.000 1.140 20 R CA 1.102 57.229 56.100 0.045 0.000 0.761 20 R CB -1.878 28.478 30.300 0.092 0.000 1.181 20 R HN 0.889 nan 8.270 nan 0.000 0.472 21 D N -1.830 118.548 120.400 -0.036 0.000 3.018 21 D HA -0.241 4.365 4.640 -0.057 0.000 0.224 21 D C 0.593 176.772 176.300 -0.201 0.000 1.185 21 D CA 2.134 56.132 54.000 -0.002 0.000 0.858 21 D CB -0.433 40.345 40.800 -0.037 0.000 1.112 21 D HN 0.682 nan 8.370 nan 0.000 0.415 22 K N -2.052 117.990 120.400 -0.597 0.000 2.598 22 K HA 0.092 4.378 4.320 -0.057 0.000 0.214 22 K C 0.416 176.384 176.600 -1.054 0.000 1.575 22 K CA -0.010 55.730 56.287 -0.912 0.000 1.042 22 K CB 1.221 32.864 32.500 -1.430 0.000 1.338 22 K HN -0.010 nan 8.250 nan 0.000 0.590 23 W N 2.083 122.893 121.300 -0.816 0.000 2.799 23 W HA 0.559 5.184 4.660 -0.058 0.000 0.349 23 W C -0.140 175.863 176.519 -0.860 0.000 1.100 23 W CA -1.063 55.751 57.345 -0.885 0.000 1.174 23 W CB 1.283 30.075 29.460 -1.114 0.000 1.427 23 W HN -0.295 nan 8.180 nan 0.000 0.547 24 V N -1.217 118.631 119.914 -0.110 0.000 3.040 24 V HA 0.546 4.632 4.120 -0.057 0.000 0.312 24 V C -0.500 175.678 176.094 0.141 0.000 1.115 24 V CA -1.401 60.940 62.300 0.068 0.000 0.998 24 V CB 2.698 34.510 31.823 -0.020 0.000 1.042 24 V HN 0.698 nan 8.190 nan 0.000 0.433 25 W N 2.655 123.977 121.300 0.036 0.000 2.223 25 W HA 0.311 4.944 4.660 -0.044 0.000 0.334 25 W C -0.940 175.203 176.519 -0.626 0.000 1.334 25 W CA 0.723 57.943 57.345 -0.209 0.000 1.246 25 W CB 1.024 30.524 29.460 0.067 0.000 1.184 25 W HN 0.911 nan 8.180 nan 0.000 0.563 26 D N 5.179 124.423 120.400 -1.927 0.000 2.462 26 D HA 0.007 4.613 4.640 -0.057 0.000 0.245 26 D C 1.301 177.049 176.300 -0.921 0.000 1.122 26 D CA -0.149 53.046 54.000 -1.342 0.000 0.864 26 D CB 1.103 40.833 40.800 -1.784 0.000 1.098 26 D HN 0.522 nan 8.370 nan 0.000 0.541 27 E N 2.552 122.588 120.200 -0.274 0.000 2.333 27 E HA -0.183 4.133 4.350 -0.057 0.000 0.198 27 E C 0.278 176.868 176.600 -0.017 0.000 1.007 27 E CA 0.811 57.234 56.400 0.038 0.000 0.845 27 E CB -0.227 29.572 29.700 0.166 0.000 0.766 27 E HN 0.499 nan 8.360 nan 0.000 0.507 28 N N -0.246 118.381 118.700 -0.121 0.000 2.412 28 N HA -0.022 4.684 4.740 -0.057 0.000 0.184 28 N C -0.227 175.301 175.510 0.030 0.000 1.101 28 N CA -0.349 52.673 53.050 -0.046 0.000 0.881 28 N CB 0.065 38.509 38.487 -0.072 0.000 0.969 28 N HN 0.091 nan 8.380 nan 0.000 0.459 29 W N 1.799 123.006 121.300 -0.156 0.000 2.257 29 W HA 0.037 4.661 4.660 -0.061 0.000 0.337 29 W C -1.673 174.778 176.519 -0.114 0.000 1.321 29 W CA -1.748 55.488 57.345 -0.181 0.000 1.267 29 W CB -0.126 29.139 29.460 -0.325 0.000 1.187 29 W HN 0.069 nan 8.180 nan 0.000 0.565 30 P HA -0.206 nan 4.420 nan 0.000 0.215 30 P C 1.706 179.040 177.300 0.056 0.000 1.153 30 P CA 1.684 64.822 63.100 0.063 0.000 0.853 30 P CB 0.268 31.982 31.700 0.023 0.000 0.788 31 V N 0.070 119.984 119.914 -0.000 0.000 2.343 31 V HA -0.254 3.832 4.120 -0.057 0.000 0.247 31 V C 2.446 178.605 176.094 0.110 0.000 1.051 31 V CA 2.251 64.556 62.300 0.009 0.000 1.036 31 V CB -1.734 30.012 31.823 -0.130 0.000 0.654 31 V HN 0.099 nan 8.190 nan 0.000 0.451 32 A N -0.053 122.845 122.820 0.130 0.000 1.902 32 A HA -0.239 4.047 4.320 -0.057 0.000 0.217 32 A C 2.374 180.103 177.584 0.243 0.000 1.181 32 A CA 1.907 54.101 52.037 0.262 0.000 0.623 32 A CB -0.497 18.612 19.000 0.181 0.000 0.818 32 A HN 0.513 nan 8.150 nan 0.000 0.443 33 R N -0.985 119.614 120.500 0.164 0.000 2.092 33 R HA -0.132 4.174 4.340 -0.057 0.000 0.231 33 R C 2.247 178.613 176.300 0.112 0.000 1.119 33 R CA 1.480 57.656 56.100 0.128 0.000 0.970 33 R CB -0.201 30.155 30.300 0.094 0.000 0.864 33 R HN 0.620 nan 8.270 nan 0.000 0.440 34 E N 0.516 120.782 120.200 0.110 0.000 2.072 34 E HA -0.108 4.208 4.350 -0.057 0.000 0.191 34 E C 1.800 178.460 176.600 0.101 0.000 0.985 34 E CA 1.004 57.464 56.400 0.101 0.000 0.801 34 E CB 0.031 29.793 29.700 0.103 0.000 0.750 34 E HN 0.025 nan 8.360 nan 0.000 0.452 35 V N 0.802 120.795 119.914 0.133 0.000 2.427 35 V HA -0.225 3.861 4.120 -0.057 0.000 0.248 35 V C 2.347 178.429 176.094 -0.021 0.000 1.051 35 V CA 1.705 64.046 62.300 0.069 0.000 1.048 35 V CB -0.899 31.050 31.823 0.210 0.000 0.666 35 V HN 0.438 nan 8.190 nan 0.000 0.456 36 A N 0.169 123.037 122.820 0.079 0.000 1.902 36 A HA -0.256 4.030 4.320 -0.057 0.000 0.217 36 A C 2.414 179.994 177.584 -0.007 0.000 1.181 36 A CA 2.051 54.111 52.037 0.038 0.000 0.623 36 A CB -0.563 18.493 19.000 0.093 0.000 0.818 36 A HN 0.499 nan 8.150 nan 0.000 0.443 37 R N -0.292 120.235 120.500 0.044 0.000 2.073 37 R HA -0.076 4.230 4.340 -0.057 0.000 0.234 37 R C 1.893 178.282 176.300 0.148 0.000 1.134 37 R CA 1.730 57.888 56.100 0.096 0.000 0.952 37 R CB -0.393 29.965 30.300 0.097 0.000 0.850 37 R HN 0.513 nan 8.270 nan 0.000 0.433 38 L N -0.038 121.210 121.223 0.042 0.000 2.156 38 L HA -0.064 4.241 4.340 -0.057 0.000 0.208 38 L C 2.335 179.191 176.870 -0.024 0.000 1.095 38 L CA 1.623 56.470 54.840 0.012 0.000 0.770 38 L CB -0.244 41.745 42.059 -0.116 0.000 0.914 38 L HN 0.439 nan 8.230 nan 0.000 0.439 39 T N -5.593 108.827 114.554 -0.222 0.000 3.014 39 T HA 0.052 4.368 4.350 -0.057 0.000 0.250 39 T C 1.044 175.543 174.700 -0.335 0.000 1.060 39 T CA 0.313 62.262 62.100 -0.252 0.000 1.040 39 T CB -0.064 68.592 68.868 -0.352 0.000 0.971 39 T HN 0.405 nan 8.240 nan 0.000 0.497 40 N N -0.251 118.182 118.700 -0.445 0.000 2.901 40 N HA -0.141 4.565 4.740 -0.057 0.000 0.248 40 N C -1.076 174.199 175.510 -0.391 0.000 1.044 40 N CA 0.218 52.846 53.050 -0.703 0.000 0.847 40 N CB -0.940 36.677 38.487 -1.451 0.000 1.127 40 N HN 0.336 nan 8.380 nan 0.000 0.562 41 V N 1.420 121.198 119.914 -0.227 0.000 2.444 41 V HA 0.328 4.414 4.120 -0.057 0.000 0.294 41 V C 0.100 176.170 176.094 -0.040 0.000 1.022 41 V CA -0.571 61.649 62.300 -0.134 0.000 0.850 41 V CB 1.632 33.391 31.823 -0.107 0.000 0.992 41 V HN 0.109 nan 8.190 nan 0.000 0.426 42 K N 5.436 125.822 120.400 -0.022 0.000 2.206 42 K HA 0.689 4.975 4.320 -0.057 0.000 0.264 42 K C -1.365 175.273 176.600 0.064 0.000 0.967 42 K CA -0.650 55.672 56.287 0.058 0.000 0.844 42 K CB 1.338 33.863 32.500 0.042 0.000 1.099 42 K HN 0.629 nan 8.250 nan 0.000 0.441 43 L N 4.499 125.814 121.223 0.153 0.000 2.296 43 L HA 0.437 4.743 4.340 -0.057 0.000 0.286 43 L C -0.671 176.301 176.870 0.171 0.000 1.023 43 L CA -1.246 53.611 54.840 0.029 0.000 0.812 43 L CB 1.772 43.663 42.059 -0.279 0.000 1.223 43 L HN 0.368 nan 8.230 nan 0.000 0.421 44 V N 2.062 122.014 119.914 0.064 0.000 2.417 44 V HA 0.485 4.571 4.120 -0.057 0.000 0.291 44 V C 0.688 176.843 176.094 0.101 0.000 1.024 44 V CA -0.565 61.812 62.300 0.130 0.000 0.861 44 V CB 1.684 33.551 31.823 0.073 0.000 0.985 44 V HN 0.879 nan 8.190 nan 0.000 0.436 45 G N 2.300 111.232 108.800 0.219 0.000 2.415 45 G HA2 0.450 4.376 3.960 -0.057 0.000 0.269 45 G HA3 0.450 4.376 3.960 -0.057 0.000 0.269 45 G C 0.504 175.466 174.900 0.103 0.000 1.209 45 G CA 0.215 45.423 45.100 0.180 0.000 0.835 45 G HN 1.119 nan 8.290 nan 0.000 0.534 46 V N -0.801 119.170 119.914 0.095 0.000 3.346 46 V HA 0.652 4.738 4.120 -0.057 0.000 0.309 46 V C 1.081 177.255 176.094 0.133 0.000 1.457 46 V CA 0.298 62.661 62.300 0.104 0.000 1.069 46 V CB -0.458 31.433 31.823 0.115 0.000 0.944 46 V HN 0.919 nan 8.190 nan 0.000 0.449 47 A N 1.390 124.238 122.820 0.046 0.000 2.386 47 A HA 0.347 4.633 4.320 -0.057 0.000 0.248 47 A C 0.349 177.995 177.584 0.104 0.000 1.082 47 A CA -0.100 51.930 52.037 -0.011 0.000 0.789 47 A CB -0.152 18.684 19.000 -0.274 0.000 1.025 47 A HN 0.657 nan 8.150 nan 0.000 0.490 48 N N 0.930 119.726 118.700 0.161 0.000 2.405 48 N HA 0.057 4.763 4.740 -0.057 0.000 0.260 48 N C 0.946 176.552 175.510 0.160 0.000 1.152 48 N CA -0.348 52.777 53.050 0.125 0.000 0.948 48 N CB 0.290 38.832 38.487 0.092 0.000 1.111 48 N HN 0.622 nan 8.380 nan 0.000 0.485 49 R N 2.589 123.147 120.500 0.097 0.000 2.237 49 R HA -0.038 4.268 4.340 -0.057 0.000 0.219 49 R C 0.559 176.901 176.300 0.069 0.000 1.080 49 R CA 0.639 56.781 56.100 0.070 0.000 0.995 49 R CB 0.154 30.466 30.300 0.020 0.000 0.875 49 R HN 0.420 nan 8.270 nan 0.000 0.462 50 A N 1.266 124.123 122.820 0.061 0.000 3.215 50 A HA 0.590 4.876 4.320 -0.057 0.000 0.269 50 A C -0.397 177.210 177.584 0.038 0.000 1.517 50 A CA -0.242 51.818 52.037 0.038 0.000 1.221 50 A CB 0.129 19.141 19.000 0.021 0.000 1.160 50 A HN 0.212 nan 8.150 nan 0.000 0.620 51 A N -0.095 122.770 122.820 0.074 0.000 2.488 51 A HA 0.643 4.929 4.320 -0.057 0.000 0.298 51 A C 0.450 178.065 177.584 0.051 0.000 1.044 51 A CA 0.206 52.251 52.037 0.013 0.000 0.693 51 A CB 0.724 19.662 19.000 -0.104 0.000 1.272 51 A HN 0.878 nan 8.150 nan 0.000 0.402 52 T N -1.470 113.076 114.554 -0.014 0.000 3.134 52 T HA 0.259 4.575 4.350 -0.057 0.000 0.260 52 T C 0.099 174.788 174.700 -0.019 0.000 1.027 52 T CA -0.092 62.003 62.100 -0.007 0.000 0.913 52 T CB -0.300 68.549 68.868 -0.031 0.000 1.046 52 T HN 0.524 nan 8.240 nan 0.000 0.553 53 N N 0.494 119.153 118.700 -0.069 0.000 2.549 53 N HA 0.265 4.971 4.740 -0.057 0.000 0.281 53 N C 0.290 175.727 175.510 -0.122 0.000 1.084 53 N CA -0.188 52.824 53.050 -0.064 0.000 0.862 53 N CB 2.194 40.639 38.487 -0.069 0.000 1.333 53 N HN 0.021 nan 8.380 nan 0.000 0.523 54 S N 1.971 117.678 115.700 0.012 0.000 2.382 54 S HA -0.122 4.314 4.470 -0.057 0.000 0.228 54 S C 1.634 176.298 174.600 0.107 0.000 1.027 54 S CA 1.009 59.277 58.200 0.113 0.000 0.991 54 S CB 0.132 63.537 63.200 0.341 0.000 0.823 54 S HN 0.593 nan 8.310 nan 0.000 0.469 55 Q N 0.917 120.757 119.800 0.067 0.000 2.119 55 Q HA -0.061 4.245 4.340 -0.057 0.000 0.201 55 Q C 2.215 178.265 176.000 0.082 0.000 0.972 55 Q CA 1.206 57.046 55.803 0.063 0.000 0.847 55 Q CB -0.547 28.189 28.738 -0.003 0.000 0.903 55 Q HN 0.540 nan 8.270 nan 0.000 0.433 56 E N 0.755 120.965 120.200 0.017 0.000 2.110 56 E HA -0.175 4.141 4.350 -0.057 0.000 0.193 56 E C 1.826 178.438 176.600 0.019 0.000 0.988 56 E CA 1.173 57.576 56.400 0.005 0.000 0.804 56 E CB 0.077 29.754 29.700 -0.040 0.000 0.745 56 E HN 0.145 nan 8.360 nan 0.000 0.458 57 Q N -0.608 119.190 119.800 -0.003 0.000 2.119 57 Q HA -0.113 4.193 4.340 -0.057 0.000 0.201 57 Q C 2.105 178.168 176.000 0.104 0.000 0.972 57 Q CA 1.188 57.011 55.803 0.032 0.000 0.847 57 Q CB -0.638 28.071 28.738 -0.048 0.000 0.903 57 Q HN 0.413 nan 8.270 nan 0.000 0.433 58 F N 2.572 122.548 119.950 0.044 0.000 2.095 58 F HA -0.205 4.285 4.527 -0.061 0.000 0.298 58 F C 1.712 177.460 175.800 -0.087 0.000 1.104 58 F CA 1.368 59.362 58.000 -0.011 0.000 1.232 58 F CB -0.244 38.786 39.000 0.051 0.000 0.987 58 F HN 0.099 nan 8.300 nan 0.000 0.475 59 N N 0.920 119.783 118.700 0.271 0.000 2.120 59 N HA -0.185 4.521 4.740 -0.057 0.000 0.188 59 N C 2.090 177.578 175.510 -0.037 0.000 1.024 59 N CA 1.762 54.900 53.050 0.146 0.000 0.852 59 N CB -0.723 37.848 38.487 0.140 0.000 1.003 59 N HN 0.373 nan 8.380 nan 0.000 0.424 60 L N 0.862 122.054 121.223 -0.052 0.000 2.046 60 L HA -0.097 4.209 4.340 -0.057 0.000 0.208 60 L C 2.607 179.379 176.870 -0.164 0.000 1.077 60 L CA 0.949 55.740 54.840 -0.082 0.000 0.747 60 L CB -0.405 41.624 42.059 -0.050 0.000 0.896 60 L HN 0.206 nan 8.230 nan 0.000 0.432 61 M N -0.612 118.815 119.600 -0.288 0.000 2.080 61 M HA -0.296 4.149 4.480 -0.057 0.000 0.260 61 M C 2.332 178.398 176.300 -0.389 0.000 1.068 61 M CA 2.002 57.047 55.300 -0.425 0.000 1.109 61 M CB -0.128 31.949 32.600 -0.871 0.000 1.342 61 M HN 0.255 nan 8.290 nan 0.000 0.405 62 M N 0.558 119.880 119.600 -0.465 0.000 2.358 62 M HA -0.023 4.423 4.480 -0.057 0.000 0.264 62 M C 1.437 177.585 176.300 -0.254 0.000 1.064 62 M CA 1.722 56.758 55.300 -0.440 0.000 1.093 62 M CB -0.437 31.849 32.600 -0.523 0.000 1.401 62 M HN 0.404 nan 8.290 nan 0.000 0.440 63 A N -2.271 120.442 122.820 -0.179 0.000 2.470 63 A HA 0.355 4.641 4.320 -0.057 0.000 0.251 63 A C 1.490 179.015 177.584 -0.097 0.000 1.245 63 A CA 0.032 52.003 52.037 -0.110 0.000 0.932 63 A CB -0.110 18.849 19.000 -0.067 0.000 1.037 63 A HN 0.302 nan 8.150 nan 0.000 0.522 64 S N 0.110 115.738 115.700 -0.120 0.000 2.582 64 S HA 0.489 4.925 4.470 -0.057 0.000 0.234 64 S C 0.924 175.474 174.600 -0.084 0.000 0.961 64 S CA 0.515 58.661 58.200 -0.090 0.000 0.953 64 S CB 0.007 63.155 63.200 -0.087 0.000 0.800 64 S HN 1.502 nan 8.310 nan 0.000 0.471 65 G N 1.713 110.456 108.800 -0.096 0.000 2.428 65 G HA2 -0.179 3.747 3.960 -0.057 0.000 0.202 65 G HA3 -0.179 3.747 3.960 -0.057 0.000 0.202 65 G C -0.657 174.182 174.900 -0.102 0.000 1.247 65 G CA -0.860 44.189 45.100 -0.084 0.000 1.020 65 G HN 0.337 nan 8.290 nan 0.000 0.529 66 Q N 0.291 120.042 119.800 -0.082 0.000 2.269 66 Q HA 0.329 4.635 4.340 -0.057 0.000 0.300 66 Q C 0.727 176.669 176.000 -0.097 0.000 1.070 66 Q CA -0.011 55.741 55.803 -0.085 0.000 0.957 66 Q CB 0.042 28.744 28.738 -0.060 0.000 1.131 66 Q HN 0.485 nan 8.270 nan 0.000 0.377 67 L N 6.685 127.835 121.223 -0.123 0.000 2.473 67 L HA 0.278 4.584 4.340 -0.057 0.000 0.268 67 L C -1.537 175.295 176.870 -0.063 0.000 1.215 67 L CA -1.616 53.147 54.840 -0.127 0.000 0.823 67 L CB -0.087 41.867 42.059 -0.175 0.000 1.099 67 L HN 0.712 nan 8.230 nan 0.000 0.483 68 P HA 0.076 nan 4.420 nan 0.000 0.318 68 P C -0.408 176.900 177.300 0.013 0.000 1.309 68 P CA -0.265 62.841 63.100 0.009 0.000 0.736 68 P CB 0.787 32.521 31.700 0.057 0.000 1.440 69 D N -1.105 119.298 120.400 0.006 0.000 2.240 69 D HA 0.153 4.759 4.640 -0.057 0.000 0.206 69 D C 0.746 177.056 176.300 0.015 0.000 0.963 69 D CA 1.202 55.194 54.000 -0.014 0.000 0.863 69 D CB 0.383 41.147 40.800 -0.061 0.000 0.973 69 D HN 0.288 nan 8.370 nan 0.000 0.501 70 I N 0.444 121.041 120.570 0.045 0.000 2.769 70 I HA 0.252 4.387 4.170 -0.057 0.000 0.298 70 I C -1.009 175.241 176.117 0.222 0.000 1.128 70 I CA -0.907 60.452 61.300 0.098 0.000 1.031 70 I CB 3.308 41.291 38.000 -0.029 0.000 1.235 70 I HN -0.401 nan 8.210 nan 0.000 0.423 71 V N 3.150 123.268 119.914 0.341 0.000 2.577 71 V HA 0.860 4.946 4.120 -0.057 0.000 0.303 71 V C 0.084 176.522 176.094 0.574 0.000 1.042 71 V CA -0.359 62.235 62.300 0.489 0.000 0.872 71 V CB 1.699 33.915 31.823 0.655 0.000 0.998 71 V HN 0.951 nan 8.190 nan 0.000 0.423 72 G N 1.654 110.799 108.800 0.575 0.000 2.642 72 G HA2 0.928 4.853 3.960 -0.057 0.000 0.293 72 G HA3 0.928 4.853 3.960 -0.057 0.000 0.293 72 G C -0.428 174.746 174.900 0.457 0.000 1.341 72 G CA -0.318 45.122 45.100 0.566 0.000 0.916 72 G HN 1.386 nan 8.290 nan 0.000 0.474 73 G N -0.251 108.749 108.800 0.333 0.000 2.352 73 G HA2 0.460 4.386 3.960 -0.057 0.000 0.302 73 G HA3 0.460 4.386 3.960 -0.057 0.000 0.302 73 G C -1.514 173.503 174.900 0.195 0.000 1.370 73 G CA -0.211 45.050 45.100 0.269 0.000 0.918 73 G HN 0.994 nan 8.290 nan 0.000 0.610 74 D N -0.149 120.379 120.400 0.213 0.000 2.283 74 D HA 0.319 4.925 4.640 -0.057 0.000 0.248 74 D C 0.383 176.761 176.300 0.129 0.000 1.072 74 D CA -0.330 53.785 54.000 0.192 0.000 0.929 74 D CB 0.913 41.859 40.800 0.243 0.000 1.182 74 D HN 0.542 nan 8.370 nan 0.000 0.433 75 N N 0.665 119.433 118.700 0.114 0.000 2.740 75 N HA -0.168 4.538 4.740 -0.057 0.000 0.248 75 N C 0.242 175.696 175.510 -0.095 0.000 1.062 75 N CA 0.343 53.431 53.050 0.064 0.000 0.704 75 N CB -1.167 37.394 38.487 0.124 0.000 0.968 75 N HN 0.588 nan 8.380 nan 0.000 0.547 76 L N -0.615 120.460 121.223 -0.247 0.000 2.766 76 L HA 0.117 4.423 4.340 -0.057 0.000 0.242 76 L C 2.132 178.550 176.870 -0.754 0.000 1.136 76 L CA -0.154 54.288 54.840 -0.664 0.000 0.933 76 L CB 0.086 41.502 42.059 -1.072 0.000 1.241 76 L HN 0.130 nan 8.230 nan 0.000 0.522 77 K N 1.093 121.264 120.400 -0.382 0.000 2.034 77 K HA -0.270 4.015 4.320 -0.057 0.000 0.214 77 K C 1.325 177.848 176.600 -0.128 0.000 1.051 77 K CA 2.347 58.444 56.287 -0.317 0.000 0.931 77 K CB 0.066 32.538 32.500 -0.046 0.000 0.715 77 K HN 0.178 nan 8.250 nan 0.000 0.446 78 D N 0.246 120.629 120.400 -0.028 0.000 2.178 78 D HA -0.102 4.504 4.640 -0.057 0.000 0.201 78 D C 1.754 178.058 176.300 0.006 0.000 0.980 78 D CA 1.129 55.179 54.000 0.084 0.000 0.842 78 D CB 0.070 41.006 40.800 0.226 0.000 0.948 78 D HN 0.333 nan 8.370 nan 0.000 0.472 79 K N -0.550 119.746 120.400 -0.173 0.000 2.103 79 K HA -0.001 4.285 4.320 -0.057 0.000 0.204 79 K C 2.170 178.891 176.600 0.201 0.000 1.052 79 K CA 0.440 56.647 56.287 -0.133 0.000 0.945 79 K CB -0.110 31.982 32.500 -0.680 0.000 0.722 79 K HN 0.188 nan 8.250 nan 0.000 0.443 80 F N 1.102 121.071 119.950 0.032 0.000 2.134 80 F HA -0.191 4.314 4.527 -0.037 0.000 0.299 80 F C 2.200 178.119 175.800 0.198 0.000 1.097 80 F CA 0.611 58.639 58.000 0.048 0.000 1.264 80 F CB -0.131 38.726 39.000 -0.238 0.000 1.001 80 F HN -0.053 nan 8.300 nan 0.000 0.479 81 I N -0.220 120.556 120.570 0.343 0.000 2.233 81 I HA -0.266 3.870 4.170 -0.057 0.000 0.243 81 I C 2.620 178.798 176.117 0.102 0.000 1.093 81 I CA 1.068 62.534 61.300 0.277 0.000 1.380 81 I CB -0.498 37.662 38.000 0.266 0.000 1.067 81 I HN 0.049 nan 8.210 nan 0.000 0.413 82 R N 0.731 121.273 120.500 0.069 0.000 2.082 82 R HA -0.235 4.071 4.340 -0.057 0.000 0.234 82 R C 2.389 178.615 176.300 -0.124 0.000 1.136 82 R CA 2.117 58.170 56.100 -0.078 0.000 0.935 82 R CB -0.461 29.703 30.300 -0.227 0.000 0.842 82 R HN 0.233 nan 8.270 nan 0.000 0.430 83 Y N -0.096 120.298 120.300 0.156 0.000 2.439 83 Y HA 0.093 4.608 4.550 -0.060 0.000 0.292 83 Y C 2.320 178.216 175.900 -0.006 0.000 1.130 83 Y CA 1.050 59.218 58.100 0.113 0.000 1.254 83 Y CB -0.516 38.083 38.460 0.231 0.000 1.000 83 Y HN 0.311 nan 8.280 nan 0.000 0.554 84 G N -0.345 108.472 108.800 0.029 0.000 2.402 84 G HA2 -0.219 3.707 3.960 -0.057 0.000 0.216 84 G HA3 -0.219 3.707 3.960 -0.057 0.000 0.216 84 G C 1.604 176.068 174.900 -0.728 0.000 1.162 84 G CA 0.740 45.426 45.100 -0.690 0.000 0.777 84 G HN 0.310 nan 8.290 nan 0.000 0.539 85 M N 0.235 119.570 119.600 -0.441 0.000 2.460 85 M HA 0.070 4.516 4.480 -0.057 0.000 0.263 85 M C 1.960 178.248 176.300 -0.019 0.000 1.071 85 M CA 0.794 56.044 55.300 -0.084 0.000 1.096 85 M CB 0.042 32.654 32.600 0.020 0.000 1.408 85 M HN 0.227 nan 8.290 nan 0.000 0.463 86 E N -0.214 119.969 120.200 -0.029 0.000 2.489 86 E HA 0.072 4.388 4.350 -0.057 0.000 0.193 86 E C 1.202 177.814 176.600 0.020 0.000 1.057 86 E CA 0.300 56.711 56.400 0.019 0.000 0.866 86 E CB 0.278 30.019 29.700 0.068 0.000 0.916 86 E HN 0.650 nan 8.360 nan 0.000 0.500 87 G N 0.685 109.488 108.800 0.005 0.000 2.175 87 G HA2 -0.371 3.555 3.960 -0.057 0.000 0.244 87 G HA3 -0.371 3.555 3.960 -0.057 0.000 0.244 87 G C 1.048 175.929 174.900 -0.033 0.000 0.982 87 G CA 0.378 45.488 45.100 0.017 0.000 0.641 87 G HN 0.401 nan 8.290 nan 0.000 0.527 88 A N -0.818 121.935 122.820 -0.112 0.000 1.929 88 A HA 0.576 4.862 4.320 -0.057 0.000 0.216 88 A C 0.721 178.042 177.584 -0.439 0.000 1.176 88 A CA 1.248 53.079 52.037 -0.343 0.000 0.628 88 A CB -0.097 18.577 19.000 -0.544 0.000 0.816 88 A HN 0.691 nan 8.150 nan 0.000 0.444 89 F N -0.308 119.707 119.950 0.107 0.000 2.508 89 F HA 0.544 5.029 4.527 -0.070 0.000 0.325 89 F C 0.225 176.162 175.800 0.228 0.000 1.090 89 F CA -1.876 56.221 58.000 0.161 0.000 0.945 89 F CB 1.265 40.399 39.000 0.224 0.000 1.156 89 F HN 0.213 nan 8.300 nan 0.000 0.463 90 I N 0.723 121.545 120.570 0.419 0.000 2.612 90 I HA 0.620 4.756 4.170 -0.057 0.000 0.295 90 I C -2.740 173.595 176.117 0.364 0.000 1.011 90 I CA -2.343 59.161 61.300 0.339 0.000 1.326 90 I CB 1.202 39.308 38.000 0.176 0.000 1.427 90 I HN 0.262 nan 8.210 nan 0.000 0.537 91 P HA 0.224 nan 4.420 nan 0.000 0.271 91 P C -0.014 177.274 177.300 -0.020 0.000 1.216 91 P CA -0.140 62.924 63.100 -0.059 0.000 0.776 91 P CB 0.818 32.465 31.700 -0.089 0.000 0.881 92 L N 1.413 122.596 121.223 -0.066 0.000 2.664 92 L HA 0.128 4.434 4.340 -0.057 0.000 0.233 92 L C 1.771 178.623 176.870 -0.030 0.000 1.113 92 L CA 0.089 54.920 54.840 -0.015 0.000 0.896 92 L CB -0.504 41.573 42.059 0.030 0.000 1.163 92 L HN 0.369 nan 8.230 nan 0.000 0.497 93 N N 1.504 120.156 118.700 -0.080 0.000 2.036 93 N HA -0.303 4.403 4.740 -0.057 0.000 0.199 93 N C 1.752 177.244 175.510 -0.030 0.000 1.036 93 N CA 1.960 54.966 53.050 -0.074 0.000 0.870 93 N CB -0.097 38.329 38.487 -0.102 0.000 1.055 93 N HN 0.373 nan 8.380 nan 0.000 0.436 94 K N 1.491 121.876 120.400 -0.025 0.000 2.026 94 K HA -0.084 4.202 4.320 -0.057 0.000 0.208 94 K C 2.325 178.927 176.600 0.002 0.000 1.048 94 K CA 0.844 57.125 56.287 -0.010 0.000 0.929 94 K CB -0.190 32.305 32.500 -0.009 0.000 0.713 94 K HN 0.086 nan 8.250 nan 0.000 0.439 95 L N 0.997 122.220 121.223 0.002 0.000 2.043 95 L HA -0.234 4.071 4.340 -0.057 0.000 0.212 95 L C 2.485 179.368 176.870 0.023 0.000 1.075 95 L CA 1.291 56.134 54.840 0.005 0.000 0.752 95 L CB -0.383 41.673 42.059 -0.006 0.000 0.891 95 L HN 0.274 nan 8.230 nan 0.000 0.432 96 I N -0.541 120.052 120.570 0.038 0.000 2.163 96 I HA -0.306 3.830 4.170 -0.057 0.000 0.240 96 I C 2.429 178.581 176.117 0.059 0.000 1.081 96 I CA 1.506 62.846 61.300 0.067 0.000 1.353 96 I CB -0.477 37.591 38.000 0.113 0.000 1.054 96 I HN 0.355 nan 8.210 nan 0.000 0.407 97 D N 0.568 120.995 120.400 0.046 0.000 2.221 97 D HA -0.221 4.385 4.640 -0.057 0.000 0.204 97 D C 1.962 178.282 176.300 0.033 0.000 0.982 97 D CA 1.516 55.539 54.000 0.039 0.000 0.857 97 D CB 0.165 40.977 40.800 0.021 0.000 0.934 97 D HN 0.506 nan 8.370 nan 0.000 0.475 98 Q N -1.021 118.796 119.800 0.028 0.000 2.396 98 Q HA 0.082 4.388 4.340 -0.057 0.000 0.220 98 Q C 0.699 176.718 176.000 0.030 0.000 0.900 98 Q CA 0.443 56.261 55.803 0.025 0.000 0.925 98 Q CB 0.423 29.171 28.738 0.016 0.000 1.065 98 Q HN 0.230 nan 8.270 nan 0.000 0.535 99 N N -0.516 118.205 118.700 0.035 0.000 2.143 99 N HA 0.217 4.923 4.740 -0.057 0.000 0.222 99 N C -0.637 174.909 175.510 0.060 0.000 1.264 99 N CA 0.067 53.142 53.050 0.041 0.000 0.897 99 N CB 1.749 40.251 38.487 0.026 0.000 1.092 99 N HN -0.023 nan 8.380 nan 0.000 0.516 100 A N 1.361 124.220 122.820 0.064 0.000 2.842 100 A HA 0.395 4.681 4.320 -0.057 0.000 0.339 100 A C -1.826 175.800 177.584 0.070 0.000 1.177 100 A CA -1.230 50.853 52.037 0.078 0.000 0.797 100 A CB 0.735 19.779 19.000 0.074 0.000 1.094 100 A HN -0.088 nan 8.150 nan 0.000 0.474 101 P HA -0.173 nan 4.420 nan 0.000 0.218 101 P C 0.776 178.129 177.300 0.088 0.000 1.149 101 P CA 1.137 64.285 63.100 0.080 0.000 0.817 101 P CB 0.280 32.030 31.700 0.084 0.000 0.785 102 N N 0.119 118.882 118.700 0.106 0.000 2.142 102 N HA -0.055 4.651 4.740 -0.057 0.000 0.186 102 N C 2.084 177.628 175.510 0.056 0.000 1.023 102 N CA 0.950 54.082 53.050 0.137 0.000 0.852 102 N CB -0.859 37.751 38.487 0.206 0.000 0.998 102 N HN 0.222 nan 8.380 nan 0.000 0.424 103 L N 1.197 122.364 121.223 -0.095 0.000 2.093 103 L HA -0.088 4.217 4.340 -0.057 0.000 0.208 103 L C 2.516 179.262 176.870 -0.205 0.000 1.085 103 L CA 1.002 55.602 54.840 -0.400 0.000 0.755 103 L CB -0.260 41.547 42.059 -0.422 0.000 0.904 103 L HN 0.140 nan 8.230 nan 0.000 0.435 104 K N 0.246 120.649 120.400 0.004 0.000 2.032 104 K HA -0.211 4.075 4.320 -0.057 0.000 0.209 104 K C 2.125 178.781 176.600 0.094 0.000 1.048 104 K CA 1.465 57.811 56.287 0.099 0.000 0.927 104 K CB -0.101 32.450 32.500 0.085 0.000 0.712 104 K HN 0.278 nan 8.250 nan 0.000 0.441 105 A N 0.716 123.585 122.820 0.082 0.000 1.873 105 A HA -0.162 4.124 4.320 -0.057 0.000 0.215 105 A C 2.000 179.646 177.584 0.103 0.000 1.186 105 A CA 1.370 53.466 52.037 0.099 0.000 0.616 105 A CB -0.861 18.215 19.000 0.126 0.000 0.823 105 A HN 0.516 nan 8.150 nan 0.000 0.442 106 F N -0.047 119.861 119.950 -0.070 0.000 2.065 106 F HA -0.229 4.262 4.527 -0.059 0.000 0.298 106 F C 1.993 177.768 175.800 -0.043 0.000 1.112 106 F CA 1.941 59.855 58.000 -0.144 0.000 1.212 106 F CB -0.542 38.160 39.000 -0.495 0.000 0.975 106 F HN 0.256 nan 8.300 nan 0.000 0.476 107 F N 0.096 120.011 119.950 -0.060 0.000 2.171 107 F HA -0.192 4.292 4.527 -0.073 0.000 0.300 107 F C 2.231 177.940 175.800 -0.152 0.000 1.090 107 F CA 0.845 58.755 58.000 -0.150 0.000 1.293 107 F CB -0.354 38.616 39.000 -0.050 0.000 1.013 107 F HN -0.106 nan 8.300 nan 0.000 0.486 108 K N 0.096 120.547 120.400 0.085 0.000 2.097 108 K HA -0.121 4.165 4.320 -0.057 0.000 0.206 108 K C 1.924 178.484 176.600 -0.066 0.000 1.049 108 K CA 1.787 58.082 56.287 0.013 0.000 0.933 108 K CB -0.693 31.821 32.500 0.023 0.000 0.717 108 K HN 0.279 nan 8.250 nan 0.000 0.442 109 T N -2.390 112.090 114.554 -0.122 0.000 3.081 109 T HA 0.037 4.353 4.350 -0.057 0.000 0.250 109 T C 0.418 174.784 174.700 -0.558 0.000 1.100 109 T CA 0.271 62.210 62.100 -0.269 0.000 1.038 109 T CB -0.042 68.687 68.868 -0.233 0.000 0.962 109 T HN 0.107 nan 8.240 nan 0.000 0.516 110 H N 1.491 120.338 119.070 -0.371 0.000 2.386 110 H HA 0.256 4.778 4.556 -0.057 0.000 0.232 110 H C -1.929 173.268 175.328 -0.218 0.000 1.416 110 H CA -1.644 54.156 56.048 -0.414 0.000 1.285 110 H CB 1.316 30.504 29.762 -0.956 0.000 1.625 110 H HN 0.273 nan 8.280 nan 0.000 0.521 111 P HA -0.214 nan 4.420 nan 0.000 0.216 111 P C 1.520 178.784 177.300 -0.061 0.000 1.150 111 P CA 1.278 64.337 63.100 -0.069 0.000 0.837 111 P CB 0.492 32.145 31.700 -0.079 0.000 0.786 112 E N 0.673 120.846 120.200 -0.045 0.000 2.110 112 E HA -0.093 4.223 4.350 -0.057 0.000 0.193 112 E C 2.023 178.617 176.600 -0.011 0.000 0.988 112 E CA 1.107 57.489 56.400 -0.030 0.000 0.804 112 E CB -1.782 27.910 29.700 -0.013 0.000 0.745 112 E HN 0.126 nan 8.360 nan 0.000 0.458 113 V N 1.641 121.569 119.914 0.024 0.000 2.358 113 V HA -0.242 3.844 4.120 -0.057 0.000 0.246 113 V C 2.832 178.944 176.094 0.031 0.000 1.047 113 V CA 2.048 64.396 62.300 0.080 0.000 1.035 113 V CB -0.754 31.171 31.823 0.171 0.000 0.658 113 V HN 0.290 nan 8.190 nan 0.000 0.452 114 Q N 0.205 119.975 119.800 -0.050 0.000 2.084 114 Q HA -0.266 4.040 4.340 -0.057 0.000 0.202 114 Q C 2.482 178.331 176.000 -0.252 0.000 0.978 114 Q CA 2.042 57.635 55.803 -0.349 0.000 0.844 114 Q CB -0.107 28.374 28.738 -0.428 0.000 0.898 114 Q HN 0.587 nan 8.270 nan 0.000 0.426 115 R N -0.278 120.132 120.500 -0.150 0.000 2.073 115 R HA -0.137 4.169 4.340 -0.057 0.000 0.234 115 R C 2.139 178.390 176.300 -0.082 0.000 1.134 115 R CA 1.352 57.382 56.100 -0.117 0.000 0.952 115 R CB -0.404 29.840 30.300 -0.093 0.000 0.850 115 R HN 0.298 nan 8.270 nan 0.000 0.433 116 A N 1.598 124.389 122.820 -0.049 0.000 1.978 116 A HA -0.148 4.138 4.320 -0.057 0.000 0.220 116 A C 2.092 179.701 177.584 0.041 0.000 1.170 116 A CA 1.721 53.758 52.037 0.001 0.000 0.636 116 A CB -0.675 18.344 19.000 0.031 0.000 0.810 116 A HN 0.655 nan 8.150 nan 0.000 0.448 117 I N -4.033 116.516 120.570 -0.034 0.000 3.883 117 I HA 0.158 4.294 4.170 -0.057 0.000 0.326 117 I C -0.073 175.994 176.117 -0.083 0.000 1.283 117 I CA -0.001 61.251 61.300 -0.081 0.000 1.161 117 I CB -0.169 37.562 38.000 -0.448 0.000 1.012 117 I HN -0.067 nan 8.210 nan 0.000 0.421 118 T N 2.949 117.446 114.554 -0.095 0.000 2.869 118 T HA 0.593 4.909 4.350 -0.057 0.000 0.295 118 T C 0.465 175.172 174.700 0.012 0.000 0.987 118 T CA -0.188 61.857 62.100 -0.092 0.000 1.109 118 T CB 1.408 70.192 68.868 -0.141 0.000 0.932 118 T HN 0.424 nan 8.240 nan 0.000 0.518 119 A N 4.661 127.514 122.820 0.054 0.000 2.272 119 A HA 0.529 4.815 4.320 -0.057 0.000 0.275 119 A C -1.256 176.369 177.584 0.069 0.000 1.096 119 A CA -1.550 50.571 52.037 0.141 0.000 0.822 119 A CB -0.208 19.000 19.000 0.346 0.000 1.088 119 A HN 0.528 nan 8.150 nan 0.000 0.495 120 P HA -0.153 nan 4.420 nan 0.000 0.217 120 P C 0.221 177.544 177.300 0.037 0.000 1.148 120 P CA 1.719 64.840 63.100 0.036 0.000 0.828 120 P CB -0.015 31.707 31.700 0.037 0.000 0.783 121 D N -2.202 118.242 120.400 0.074 0.000 2.319 121 D HA 0.118 4.724 4.640 -0.057 0.000 0.230 121 D C 1.366 177.670 176.300 0.007 0.000 1.094 121 D CA 0.415 54.449 54.000 0.057 0.000 0.856 121 D CB -1.104 39.764 40.800 0.113 0.000 0.915 121 D HN 0.187 nan 8.370 nan 0.000 0.517 122 G N -0.156 108.631 108.800 -0.021 0.000 2.162 122 G HA2 -0.296 3.630 3.960 -0.057 0.000 0.260 122 G HA3 -0.296 3.630 3.960 -0.057 0.000 0.260 122 G C -0.023 174.797 174.900 -0.132 0.000 0.976 122 G CA -0.038 45.020 45.100 -0.071 0.000 0.655 122 G HN 0.424 nan 8.290 nan 0.000 0.533 123 N N -0.065 118.525 118.700 -0.182 0.000 2.487 123 N HA 0.581 5.287 4.740 -0.057 0.000 0.292 123 N C 0.173 175.385 175.510 -0.496 0.000 1.108 123 N CA -0.362 52.451 53.050 -0.395 0.000 0.956 123 N CB 1.129 39.234 38.487 -0.637 0.000 1.176 123 N HN 0.225 nan 8.380 nan 0.000 0.484 124 I N 2.343 122.634 120.570 -0.465 0.000 2.307 124 I HA 0.141 4.277 4.170 -0.057 0.000 0.289 124 I C 0.169 176.089 176.117 -0.329 0.000 1.021 124 I CA -0.334 60.755 61.300 -0.352 0.000 1.224 124 I CB 0.466 38.282 38.000 -0.308 0.000 1.376 124 I HN 0.548 nan 8.210 nan 0.000 0.470 125 Y N 6.243 126.596 120.300 0.088 0.000 2.458 125 Y HA 0.139 4.653 4.550 -0.061 0.000 0.256 125 Y C -0.050 175.917 175.900 0.111 0.000 1.159 125 Y CA -0.516 57.687 58.100 0.171 0.000 1.261 125 Y CB 0.325 38.965 38.460 0.300 0.000 1.119 125 Y HN 0.584 nan 8.280 nan 0.000 0.524 126 Y N -3.031 117.268 120.300 -0.001 0.000 2.677 126 Y HA 0.612 5.127 4.550 -0.058 0.000 0.334 126 Y C -2.064 173.854 175.900 0.031 0.000 1.196 126 Y CA -2.298 55.710 58.100 -0.154 0.000 1.059 126 Y CB 0.732 38.900 38.460 -0.487 0.000 1.315 126 Y HN -0.325 nan 8.280 nan 0.000 0.455 127 L N 4.224 125.504 121.223 0.095 0.000 2.296 127 L HA 0.601 4.907 4.340 -0.057 0.000 0.286 127 L C -2.447 174.544 176.870 0.201 0.000 1.023 127 L CA -1.925 52.963 54.840 0.081 0.000 0.812 127 L CB 2.134 44.273 42.059 0.133 0.000 1.223 127 L HN 0.458 nan 8.230 nan 0.000 0.421 128 P HA 0.060 nan 4.420 nan 0.000 0.281 128 P C -1.428 175.997 177.300 0.208 0.000 1.264 128 P CA -0.507 62.768 63.100 0.290 0.000 0.824 128 P CB 1.046 32.899 31.700 0.255 0.000 1.092 129 Y N 1.983 122.321 120.300 0.064 0.000 2.436 129 Y HA 0.299 4.813 4.550 -0.060 0.000 0.343 129 Y C -0.991 174.844 175.900 -0.109 0.000 1.008 129 Y CA -1.242 56.809 58.100 -0.083 0.000 1.241 129 Y CB -0.026 38.448 38.460 0.024 0.000 1.153 129 Y HN -0.008 nan 8.280 nan 0.000 0.521 130 V N 10.553 130.345 119.914 -0.202 0.000 2.294 130 V HA 0.310 4.396 4.120 -0.057 0.000 0.272 130 V C -2.119 173.823 176.094 -0.253 0.000 1.027 130 V CA -1.902 60.257 62.300 -0.236 0.000 0.823 130 V CB 0.723 32.407 31.823 -0.231 0.000 1.030 130 V HN 0.707 nan 8.190 nan 0.000 0.457 131 P HA 0.250 nan 4.420 nan 0.000 0.272 131 P C -0.862 176.500 177.300 0.103 0.000 1.240 131 P CA -0.196 62.803 63.100 -0.168 0.000 0.791 131 P CB 0.656 32.246 31.700 -0.184 0.000 0.978 132 D N -0.485 120.034 120.400 0.198 0.000 2.696 132 D HA 0.640 5.246 4.640 -0.057 0.000 0.251 132 D C -0.376 176.084 176.300 0.267 0.000 1.188 132 D CA 0.077 54.221 54.000 0.240 0.000 0.876 132 D CB 1.028 41.961 40.800 0.221 0.000 1.334 132 D HN 0.559 nan 8.370 nan 0.000 0.540 133 G N 1.244 110.120 108.800 0.127 0.000 2.369 133 G HA2 0.156 4.082 3.960 -0.057 0.000 0.295 133 G HA3 0.156 4.082 3.960 -0.057 0.000 0.295 133 G C -0.970 173.925 174.900 -0.009 0.000 1.298 133 G CA -0.154 44.936 45.100 -0.016 0.000 0.940 133 G HN 0.503 nan 8.290 nan 0.000 0.536 134 L N -0.205 120.986 121.223 -0.052 0.000 2.862 134 L HA 0.644 4.950 4.340 -0.057 0.000 0.169 134 L C 1.509 178.393 176.870 0.023 0.000 1.164 134 L CA 1.542 56.373 54.840 -0.016 0.000 0.858 134 L CB 0.138 42.162 42.059 -0.059 0.000 1.329 134 L HN 1.390 nan 8.230 nan 0.000 0.514 135 V N -0.714 119.212 119.914 0.020 0.000 3.083 135 V HA 0.612 4.698 4.120 -0.057 0.000 0.306 135 V C 0.806 176.923 176.094 0.038 0.000 1.077 135 V CA 0.370 62.706 62.300 0.060 0.000 1.073 135 V CB 0.947 32.824 31.823 0.089 0.000 1.081 135 V HN 0.602 nan 8.190 nan 0.000 0.474 136 S N 2.145 117.777 115.700 -0.113 0.000 3.627 136 S HA 0.432 4.868 4.470 -0.057 0.000 0.190 136 S C 0.732 174.950 174.600 -0.636 0.000 0.880 136 S CA -0.622 57.187 58.200 -0.651 0.000 0.894 136 S CB 0.084 62.556 63.200 -1.214 0.000 1.095 136 S HN 0.747 nan 8.310 nan 0.000 0.655 137 R N 0.858 120.933 120.500 -0.708 0.000 2.596 137 R HA 0.762 5.068 4.340 -0.057 0.000 0.267 137 R C -0.188 175.636 176.300 -0.793 0.000 1.026 137 R CA -0.177 55.436 56.100 -0.811 0.000 1.087 137 R CB 1.241 30.988 30.300 -0.921 0.000 1.132 137 R HN 0.638 nan 8.270 nan 0.000 0.531 138 G N 0.233 108.335 108.800 -1.163 0.000 2.677 138 G HA2 0.377 4.303 3.960 -0.057 0.000 0.291 138 G HA3 0.377 4.303 3.960 -0.057 0.000 0.291 138 G C -1.805 172.827 174.900 -0.446 0.000 1.435 138 G CA -0.639 43.896 45.100 -0.941 0.000 0.826 138 G HN 0.318 nan 8.290 nan 0.000 0.491 139 Y N -0.389 120.050 120.300 0.231 0.000 2.309 139 Y HA 0.630 5.146 4.550 -0.056 0.000 0.327 139 Y C -0.135 175.837 175.900 0.119 0.000 1.172 139 Y CA 0.170 58.487 58.100 0.362 0.000 1.280 139 Y CB 1.160 39.860 38.460 0.401 0.000 1.234 139 Y HN 0.310 nan 8.280 nan 0.000 0.512 140 F N 3.417 123.523 119.950 0.259 0.000 2.540 140 F HA 0.608 5.101 4.527 -0.057 0.000 0.317 140 F C -0.457 175.440 175.800 0.162 0.000 1.104 140 F CA -1.005 57.079 58.000 0.140 0.000 0.913 140 F CB 1.704 40.722 39.000 0.030 0.000 1.170 140 F HN 0.292 nan 8.300 nan 0.000 0.450 141 I N 2.493 123.213 120.570 0.249 0.000 2.865 141 I HA 0.483 4.619 4.170 -0.057 0.000 0.302 141 I C -0.767 175.359 176.117 0.015 0.000 1.140 141 I CA -1.041 60.377 61.300 0.196 0.000 1.021 141 I CB 1.539 39.681 38.000 0.237 0.000 1.233 141 I HN 0.367 nan 8.210 nan 0.000 0.427 142 R N 4.333 124.772 120.500 -0.101 0.000 2.351 142 R HA 0.044 4.350 4.340 -0.057 0.000 0.321 142 R C 0.524 176.734 176.300 -0.150 0.000 1.182 142 R CA 0.004 55.856 56.100 -0.412 0.000 1.011 142 R CB 0.454 30.178 30.300 -0.961 0.000 1.048 142 R HN 0.620 nan 8.270 nan 0.000 0.490 143 Q N 2.407 122.130 119.800 -0.128 0.000 2.124 143 Q HA -0.180 4.126 4.340 -0.057 0.000 0.202 143 Q C 1.099 177.092 176.000 -0.012 0.000 0.977 143 Q CA 2.151 57.941 55.803 -0.022 0.000 0.850 143 Q CB 0.166 28.889 28.738 -0.026 0.000 0.901 143 Q HN 0.588 nan 8.270 nan 0.000 0.429 144 D N -1.441 118.903 120.400 -0.094 0.000 2.178 144 D HA -0.192 4.413 4.640 -0.057 0.000 0.202 144 D C 1.188 177.570 176.300 0.136 0.000 0.974 144 D CA 0.839 54.834 54.000 -0.009 0.000 0.841 144 D CB -0.805 39.967 40.800 -0.047 0.000 0.953 144 D HN 0.344 nan 8.370 nan 0.000 0.478 145 W N 1.210 122.401 121.300 -0.182 0.000 2.418 145 W HA 0.188 4.814 4.660 -0.056 0.000 0.292 145 W C 2.530 179.053 176.519 0.006 0.000 1.213 145 W CA -0.060 57.166 57.345 -0.198 0.000 1.283 145 W CB -0.895 28.215 29.460 -0.584 0.000 1.119 145 W HN -0.009 nan 8.180 nan 0.000 0.542 146 L N -0.115 121.303 121.223 0.325 0.000 2.017 146 L HA -0.237 4.069 4.340 -0.057 0.000 0.208 146 L C 2.126 179.058 176.870 0.102 0.000 1.073 146 L CA 1.528 56.525 54.840 0.262 0.000 0.745 146 L CB -0.853 41.326 42.059 0.201 0.000 0.894 146 L HN -0.141 nan 8.230 nan 0.000 0.432 147 D N -0.002 120.432 120.400 0.057 0.000 2.097 147 D HA -0.206 4.400 4.640 -0.057 0.000 0.195 147 D C 2.095 178.293 176.300 -0.170 0.000 0.989 147 D CA 1.171 55.160 54.000 -0.018 0.000 0.827 147 D CB -0.101 40.703 40.800 0.006 0.000 0.966 147 D HN 0.171 nan 8.370 nan 0.000 0.456 148 K N 0.225 120.552 120.400 -0.122 0.000 2.103 148 K HA -0.047 4.239 4.320 -0.057 0.000 0.207 148 K C 1.658 178.037 176.600 -0.369 0.000 1.048 148 K CA 0.755 56.912 56.287 -0.216 0.000 0.930 148 K CB 0.001 32.443 32.500 -0.097 0.000 0.716 148 K HN 0.134 nan 8.250 nan 0.000 0.444 149 L N 0.184 121.280 121.223 -0.211 0.000 2.628 149 L HA 0.081 4.387 4.340 -0.057 0.000 0.229 149 L C -0.351 176.483 176.870 -0.060 0.000 1.137 149 L CA -0.208 54.559 54.840 -0.121 0.000 0.909 149 L CB -0.224 41.849 42.059 0.024 0.000 1.137 149 L HN 0.326 nan 8.230 nan 0.000 0.470 150 H N -0.337 118.760 119.070 0.045 0.000 2.770 150 H HA -0.123 4.399 4.556 -0.057 0.000 0.309 150 H C -0.216 175.128 175.328 0.026 0.000 1.206 150 H CA 0.519 56.586 56.048 0.031 0.000 1.147 150 H CB -1.910 27.862 29.762 0.016 0.000 1.422 150 H HN 0.308 nan 8.280 nan 0.000 0.420 151 L N 0.572 121.850 121.223 0.090 0.000 2.334 151 L HA 0.397 4.703 4.340 -0.057 0.000 0.276 151 L C 0.784 177.684 176.870 0.049 0.000 1.014 151 L CA -0.915 53.960 54.840 0.057 0.000 0.815 151 L CB 1.619 43.698 42.059 0.033 0.000 1.268 151 L HN -0.127 nan 8.230 nan 0.000 0.428 152 K N 0.847 121.262 120.400 0.024 0.000 2.098 152 K HA 0.308 4.594 4.320 -0.057 0.000 0.257 152 K C -0.249 176.353 176.600 0.003 0.000 0.999 152 K CA -0.538 55.760 56.287 0.017 0.000 0.924 152 K CB 0.889 33.392 32.500 0.004 0.000 1.028 152 K HN 0.478 nan 8.250 nan 0.000 0.466 153 T N 4.638 119.196 114.554 0.007 0.000 2.871 153 T HA 0.060 4.376 4.350 -0.057 0.000 0.296 153 T C -2.081 172.594 174.700 -0.042 0.000 0.998 153 T CA -0.717 61.382 62.100 -0.003 0.000 1.162 153 T CB 0.039 68.911 68.868 0.006 0.000 0.947 153 T HN 0.327 nan 8.240 nan 0.000 0.536 154 P HA 0.136 nan 4.420 nan 0.000 0.271 154 P C 0.145 177.359 177.300 -0.143 0.000 1.226 154 P CA -0.247 62.782 63.100 -0.118 0.000 0.765 154 P CB 0.912 32.518 31.700 -0.156 0.000 0.835 155 Q N 0.889 120.605 119.800 -0.140 0.000 2.378 155 Q HA 0.099 4.404 4.340 -0.057 0.000 0.216 155 Q C 1.045 176.920 176.000 -0.208 0.000 0.892 155 Q CA 0.853 56.564 55.803 -0.153 0.000 0.931 155 Q CB 0.362 29.037 28.738 -0.105 0.000 1.086 155 Q HN 0.638 nan 8.270 nan 0.000 0.528 156 T N -4.345 110.074 114.554 -0.226 0.000 2.887 156 T HA 0.447 4.763 4.350 -0.057 0.000 0.292 156 T C 1.138 175.635 174.700 -0.339 0.000 1.087 156 T CA -0.619 61.315 62.100 -0.276 0.000 1.009 156 T CB 1.296 70.043 68.868 -0.202 0.000 1.203 156 T HN -0.246 nan 8.240 nan 0.000 0.518 157 V N 1.102 120.764 119.914 -0.421 0.000 2.427 157 V HA -0.110 3.976 4.120 -0.057 0.000 0.248 157 V C 2.327 178.351 176.094 -0.116 0.000 1.051 157 V CA 1.988 64.016 62.300 -0.454 0.000 1.048 157 V CB -0.746 30.658 31.823 -0.699 0.000 0.666 157 V HN 0.873 nan 8.190 nan 0.000 0.456 158 D N -0.029 120.316 120.400 -0.093 0.000 2.144 158 D HA -0.159 4.446 4.640 -0.057 0.000 0.200 158 D C 2.145 178.460 176.300 0.024 0.000 0.978 158 D CA 1.248 55.254 54.000 0.011 0.000 0.833 158 D CB -0.036 40.745 40.800 -0.032 0.000 0.961 158 D HN 0.571 nan 8.370 nan 0.000 0.470 159 E N 0.284 120.447 120.200 -0.061 0.000 2.106 159 E HA -0.132 4.183 4.350 -0.057 0.000 0.192 159 E C 2.117 178.652 176.600 -0.109 0.000 0.984 159 E CA 0.190 56.544 56.400 -0.077 0.000 0.806 159 E CB -0.000 29.637 29.700 -0.104 0.000 0.750 159 E HN 0.087 nan 8.360 nan 0.000 0.458 160 L N 0.463 121.606 121.223 -0.134 0.000 2.093 160 L HA -0.182 4.124 4.340 -0.057 0.000 0.208 160 L C 2.200 178.950 176.870 -0.201 0.000 1.085 160 L CA 1.623 56.359 54.840 -0.172 0.000 0.755 160 L CB -0.669 41.266 42.059 -0.207 0.000 0.904 160 L HN 0.131 nan 8.230 nan 0.000 0.435 161 Y N 0.035 120.206 120.300 -0.215 0.000 2.128 161 Y HA -0.298 4.217 4.550 -0.057 0.000 0.284 161 Y C 2.366 178.065 175.900 -0.335 0.000 1.154 161 Y CA 2.549 60.419 58.100 -0.384 0.000 1.149 161 Y CB -0.672 37.732 38.460 -0.093 0.000 0.976 161 Y HN 0.207 nan 8.280 nan 0.000 0.505 162 T N -0.190 114.275 114.554 -0.148 0.000 2.720 162 T HA -0.200 4.116 4.350 -0.057 0.000 0.268 162 T C 2.008 176.505 174.700 -0.339 0.000 1.037 162 T CA 1.727 63.700 62.100 -0.211 0.000 1.144 162 T CB -0.764 68.064 68.868 -0.065 0.000 0.864 162 T HN 0.237 nan 8.240 nan 0.000 0.444 163 V N 1.431 121.127 119.914 -0.364 0.000 2.295 163 V HA -0.098 3.988 4.120 -0.057 0.000 0.246 163 V C 2.470 178.078 176.094 -0.810 0.000 1.049 163 V CA 1.463 63.444 62.300 -0.532 0.000 1.024 163 V CB -0.603 30.920 31.823 -0.501 0.000 0.648 163 V HN 0.452 nan 8.190 nan 0.000 0.447 164 L N -0.717 120.103 121.223 -0.672 0.000 2.141 164 L HA -0.147 4.159 4.340 -0.057 0.000 0.209 164 L C 2.584 179.207 176.870 -0.412 0.000 1.094 164 L CA 1.436 55.958 54.840 -0.530 0.000 0.763 164 L CB -0.642 41.157 42.059 -0.433 0.000 0.908 164 L HN 0.281 nan 8.230 nan 0.000 0.437 165 K N 0.237 120.304 120.400 -0.556 0.000 2.097 165 K HA -0.118 4.168 4.320 -0.057 0.000 0.205 165 K C 2.235 178.686 176.600 -0.249 0.000 1.050 165 K CA 1.295 57.310 56.287 -0.453 0.000 0.938 165 K CB -0.133 32.006 32.500 -0.602 0.000 0.718 165 K HN 0.274 nan 8.250 nan 0.000 0.442 166 A N 1.215 123.890 122.820 -0.241 0.000 1.898 166 A HA -0.139 4.146 4.320 -0.057 0.000 0.216 166 A C 1.884 179.489 177.584 0.036 0.000 1.181 166 A CA 1.141 53.113 52.037 -0.109 0.000 0.620 166 A CB -0.566 18.368 19.000 -0.110 0.000 0.819 166 A HN 0.127 nan 8.150 nan 0.000 0.442 167 F N 0.363 120.243 119.950 -0.117 0.000 2.126 167 F HA -0.134 4.359 4.527 -0.057 0.000 0.299 167 F C 2.243 177.945 175.800 -0.164 0.000 1.096 167 F CA 1.457 59.386 58.000 -0.117 0.000 1.255 167 F CB -0.814 38.246 39.000 0.101 0.000 0.997 167 F HN 0.313 nan 8.300 nan 0.000 0.479 168 K N 0.429 120.878 120.400 0.082 0.000 2.062 168 K HA -0.147 4.139 4.320 -0.057 0.000 0.205 168 K C 1.528 178.096 176.600 -0.054 0.000 1.051 168 K CA 1.667 57.951 56.287 -0.005 0.000 0.941 168 K CB -0.001 32.474 32.500 -0.043 0.000 0.719 168 K HN 0.285 nan 8.250 nan 0.000 0.440 169 E N -0.578 119.581 120.200 -0.068 0.000 2.431 169 E HA 0.023 4.339 4.350 -0.057 0.000 0.200 169 E C 0.727 177.282 176.600 -0.076 0.000 0.995 169 E CA 0.092 56.449 56.400 -0.071 0.000 0.915 169 E CB 0.594 30.251 29.700 -0.072 0.000 0.930 169 E HN 0.049 nan 8.360 nan 0.000 0.496 170 K N 1.316 121.665 120.400 -0.085 0.000 2.446 170 K HA 0.034 4.320 4.320 -0.057 0.000 0.203 170 K C -0.333 176.180 176.600 -0.145 0.000 1.027 170 K CA 0.013 56.245 56.287 -0.093 0.000 1.166 170 K CB 0.003 32.464 32.500 -0.066 0.000 0.869 170 K HN -0.005 nan 8.250 nan 0.000 0.504 171 D N 1.597 121.888 120.400 -0.181 0.000 2.735 171 D HA -0.134 4.472 4.640 -0.057 0.000 0.235 171 D C -1.390 174.709 176.300 -0.336 0.000 1.175 171 D CA 0.252 54.115 54.000 -0.228 0.000 0.683 171 D CB 0.056 40.771 40.800 -0.141 0.000 1.008 171 D HN 0.176 nan 8.370 nan 0.000 0.416 172 P HA -0.193 nan 4.420 nan 0.000 0.220 172 P C 0.944 177.839 177.300 -0.674 0.000 1.148 172 P CA 1.383 64.012 63.100 -0.785 0.000 0.803 172 P CB -0.068 30.766 31.700 -1.443 0.000 0.782 173 N N -0.402 117.957 118.700 -0.568 0.000 2.461 173 N HA 0.042 4.748 4.740 -0.057 0.000 0.188 173 N C 1.346 176.803 175.510 -0.088 0.000 1.134 173 N CA 0.727 53.686 53.050 -0.152 0.000 0.878 173 N CB -1.530 36.983 38.487 0.043 0.000 0.972 173 N HN 0.144 nan 8.380 nan 0.000 0.456 174 G N 1.098 109.813 108.800 -0.143 0.000 2.296 174 G HA2 -0.401 3.525 3.960 -0.057 0.000 0.282 174 G HA3 -0.401 3.525 3.960 -0.057 0.000 0.282 174 G C 0.381 175.252 174.900 -0.048 0.000 1.014 174 G CA 0.644 45.694 45.100 -0.084 0.000 0.812 174 G HN 0.874 nan 8.290 nan 0.000 0.508 175 N N -0.653 118.020 118.700 -0.046 0.000 2.268 175 N HA 0.340 5.046 4.740 -0.057 0.000 0.204 175 N C 1.658 177.152 175.510 -0.027 0.000 1.124 175 N CA 0.331 53.368 53.050 -0.023 0.000 0.838 175 N CB 0.225 38.707 38.487 -0.007 0.000 0.994 175 N HN 1.179 nan 8.380 nan 0.000 0.489 176 G N 0.730 109.506 108.800 -0.040 0.000 2.168 176 G HA2 -0.322 3.604 3.960 -0.057 0.000 0.263 176 G HA3 -0.322 3.604 3.960 -0.057 0.000 0.263 176 G C -0.252 174.627 174.900 -0.035 0.000 0.977 176 G CA 0.419 45.498 45.100 -0.036 0.000 0.659 176 G HN 0.472 nan 8.290 nan 0.000 0.533 177 K N -0.341 120.036 120.400 -0.038 0.000 2.318 177 K HA 0.713 4.999 4.320 -0.057 0.000 0.249 177 K C 0.094 176.667 176.600 -0.045 0.000 0.942 177 K CA -0.315 55.953 56.287 -0.032 0.000 0.808 177 K CB 2.098 34.587 32.500 -0.019 0.000 1.189 177 K HN 0.419 nan 8.250 nan 0.000 0.428 178 A N 2.671 125.468 122.820 -0.037 0.000 3.056 178 A HA 0.065 4.351 4.320 -0.057 0.000 0.274 178 A C 0.095 177.663 177.584 -0.026 0.000 1.661 178 A CA -0.252 51.760 52.037 -0.042 0.000 1.363 178 A CB -0.632 18.346 19.000 -0.036 0.000 1.139 178 A HN 0.766 nan 8.150 nan 0.000 0.598 179 D N -0.282 120.104 120.400 -0.024 0.000 2.407 179 D HA 0.056 4.662 4.640 -0.057 0.000 0.208 179 D C -0.038 176.278 176.300 0.027 0.000 1.083 179 D CA 0.019 54.020 54.000 0.003 0.000 0.844 179 D CB -0.108 40.700 40.800 0.012 0.000 0.967 179 D HN 0.393 nan 8.370 nan 0.000 0.506 180 E N 0.491 120.697 120.200 0.009 0.000 2.413 180 E HA 0.296 4.612 4.350 -0.057 0.000 0.263 180 E C -0.121 176.544 176.600 0.109 0.000 1.015 180 E CA 0.321 56.765 56.400 0.072 0.000 0.916 180 E CB 1.141 30.797 29.700 -0.073 0.000 0.947 180 E HN 0.265 nan 8.360 nan 0.000 0.440 181 I N 5.341 126.017 120.570 0.176 0.000 2.437 181 I HA 0.171 4.307 4.170 -0.057 0.000 0.279 181 I C -1.874 174.385 176.117 0.236 0.000 1.028 181 I CA -2.130 59.255 61.300 0.141 0.000 1.142 181 I CB 1.603 39.646 38.000 0.072 0.000 1.266 181 I HN 0.357 nan 8.210 nan 0.000 0.461 182 P HA -0.204 nan 4.420 nan 0.000 0.213 182 P C 0.039 177.602 177.300 0.437 0.000 1.176 182 P CA 1.492 64.853 63.100 0.435 0.000 0.919 182 P CB 0.203 32.080 31.700 0.295 0.000 0.791 183 F N -0.056 120.023 119.950 0.215 0.000 2.426 183 F HA 0.493 4.986 4.527 -0.057 0.000 0.348 183 F C -0.216 175.659 175.800 0.125 0.000 1.124 183 F CA -1.447 56.684 58.000 0.219 0.000 1.008 183 F CB 0.653 39.823 39.000 0.283 0.000 1.139 183 F HN -0.217 nan 8.300 nan 0.000 0.452 184 I N 2.706 123.002 120.570 -0.457 0.000 2.957 184 I HA 0.689 4.825 4.170 -0.057 0.000 0.310 184 I C -1.537 174.233 176.117 -0.578 0.000 1.063 184 I CA -0.907 60.159 61.300 -0.390 0.000 1.033 184 I CB 2.340 40.100 38.000 -0.399 0.000 1.230 184 I HN 0.652 nan 8.210 nan 0.000 0.447 185 N N 0.845 119.364 118.700 -0.302 0.000 2.647 185 N HA 0.369 5.075 4.740 -0.057 0.000 0.259 185 N C -0.118 175.342 175.510 -0.084 0.000 1.098 185 N CA -0.703 52.235 53.050 -0.186 0.000 0.984 185 N CB 1.889 40.339 38.487 -0.061 0.000 1.683 185 N HN 0.590 nan 8.380 nan 0.000 0.501 186 R N 0.285 120.770 120.500 -0.025 0.000 2.120 186 R HA -0.021 4.285 4.340 -0.057 0.000 0.234 186 R C -0.562 175.780 176.300 0.070 0.000 1.123 186 R CA 0.982 57.101 56.100 0.032 0.000 0.975 186 R CB -0.073 30.291 30.300 0.106 0.000 0.866 186 R HN 0.564 nan 8.270 nan 0.000 0.446 187 D N 0.090 120.554 120.400 0.106 0.000 2.349 187 D HA 0.136 4.742 4.640 -0.057 0.000 0.232 187 D C -2.004 174.248 176.300 -0.080 0.000 1.071 187 D CA -1.770 52.287 54.000 0.094 0.000 0.832 187 D CB 1.847 42.831 40.800 0.306 0.000 1.086 187 D HN -0.172 nan 8.370 nan 0.000 0.504 188 P HA -0.145 nan 4.420 nan 0.000 0.218 188 P C 0.928 177.885 177.300 -0.571 0.000 1.148 188 P CA 1.096 63.969 63.100 -0.378 0.000 0.822 188 P CB 0.474 32.089 31.700 -0.142 0.000 0.784 189 E N -0.528 119.361 120.200 -0.517 0.000 2.265 189 E HA -0.174 4.142 4.350 -0.057 0.000 0.196 189 E C 1.812 178.213 176.600 -0.333 0.000 0.996 189 E CA 0.784 56.809 56.400 -0.625 0.000 0.832 189 E CB -0.651 28.139 29.700 -1.517 0.000 0.756 189 E HN 0.303 nan 8.360 nan 0.000 0.491 190 E N 0.098 120.204 120.200 -0.157 0.000 2.268 190 E HA -0.100 4.216 4.350 -0.057 0.000 0.195 190 E C 2.019 178.641 176.600 0.037 0.000 0.995 190 E CA 0.336 56.818 56.400 0.137 0.000 0.836 190 E CB -0.109 29.777 29.700 0.309 0.000 0.763 190 E HN 0.178 nan 8.360 nan 0.000 0.491 191 V N 0.129 119.921 119.914 -0.202 0.000 2.515 191 V HA -0.196 3.890 4.120 -0.057 0.000 0.250 191 V C 1.805 177.816 176.094 -0.138 0.000 1.058 191 V CA 1.311 63.469 62.300 -0.237 0.000 1.064 191 V CB -0.433 31.098 31.823 -0.487 0.000 0.675 191 V HN 0.196 nan 8.190 nan 0.000 0.461 192 F N -0.261 119.676 119.950 -0.022 0.000 2.259 192 F HA -0.058 4.435 4.527 -0.057 0.000 0.298 192 F C 2.592 178.404 175.800 0.019 0.000 1.088 192 F CA 1.242 59.263 58.000 0.036 0.000 1.358 192 F CB -0.250 38.886 39.000 0.228 0.000 1.040 192 F HN -0.001 nan 8.300 nan 0.000 0.505 193 R N 1.086 121.718 120.500 0.220 0.000 2.237 193 R HA -0.102 4.204 4.340 -0.057 0.000 0.219 193 R C 1.860 178.074 176.300 -0.142 0.000 1.080 193 R CA 0.502 56.674 56.100 0.119 0.000 0.995 193 R CB -0.272 30.127 30.300 0.164 0.000 0.875 193 R HN 0.377 nan 8.270 nan 0.000 0.462 194 L N 0.698 121.761 121.223 -0.267 0.000 2.362 194 L HA -0.112 4.194 4.340 -0.057 0.000 0.219 194 L C 2.171 178.775 176.870 -0.444 0.000 1.134 194 L CA 0.528 54.986 54.840 -0.637 0.000 0.807 194 L CB -0.275 41.470 42.059 -0.523 0.000 0.927 194 L HN 0.139 nan 8.230 nan 0.000 0.447 195 V N -3.671 116.137 119.914 -0.176 0.000 3.078 195 V HA -0.140 3.946 4.120 -0.057 0.000 0.265 195 V C 1.988 178.062 176.094 -0.032 0.000 1.122 195 V CA 1.461 63.730 62.300 -0.052 0.000 1.141 195 V CB -0.777 30.918 31.823 -0.214 0.000 0.735 195 V HN 0.409 nan 8.190 nan 0.000 0.498 196 N N 0.931 119.559 118.700 -0.119 0.000 2.223 196 N HA -0.073 4.633 4.740 -0.057 0.000 0.185 196 N C 1.347 176.711 175.510 -0.244 0.000 1.016 196 N CA 1.501 54.534 53.050 -0.027 0.000 0.863 196 N CB -0.560 37.990 38.487 0.106 0.000 0.983 196 N HN 0.560 nan 8.380 nan 0.000 0.429 197 F N -0.797 118.822 119.950 -0.552 0.000 2.333 197 F HA -0.061 4.432 4.527 -0.057 0.000 0.300 197 F C 1.219 176.283 175.800 -1.227 0.000 1.083 197 F CA 0.019 57.390 58.000 -1.048 0.000 1.395 197 F CB -0.479 37.531 39.000 -1.651 0.000 1.056 197 F HN 0.200 nan 8.300 nan 0.000 0.529 198 W N 0.017 121.163 121.300 -0.258 0.000 2.570 198 W HA 0.440 5.066 4.660 -0.057 0.000 0.410 198 W C 1.275 177.636 176.519 -0.264 0.000 0.889 198 W CA 0.344 57.508 57.345 -0.303 0.000 2.386 198 W CB -0.242 29.027 29.460 -0.319 0.000 1.228 198 W HN 0.195 nan 8.180 nan 0.000 0.692 199 G N 1.315 109.938 108.800 -0.296 0.000 2.153 199 G HA2 -0.120 3.806 3.960 -0.057 0.000 0.252 199 G HA3 -0.120 3.806 3.960 -0.057 0.000 0.252 199 G C 0.171 175.128 174.900 0.095 0.000 0.994 199 G CA 0.284 45.204 45.100 -0.300 0.000 0.698 199 G HN 0.423 nan 8.290 nan 0.000 0.521 200 A N -0.279 122.634 122.820 0.154 0.000 2.340 200 A HA 0.894 5.180 4.320 -0.057 0.000 0.331 200 A C 0.436 178.206 177.584 0.311 0.000 1.140 200 A CA -0.699 51.484 52.037 0.243 0.000 0.801 200 A CB 1.151 20.230 19.000 0.131 0.000 1.234 200 A HN 0.270 nan 8.150 nan 0.000 0.469 201 R N 0.713 121.322 120.500 0.181 0.000 2.528 201 R HA 0.442 4.748 4.340 -0.057 0.000 0.271 201 R C 0.954 177.338 176.300 0.139 0.000 1.056 201 R CA 0.392 56.494 56.100 0.003 0.000 1.117 201 R CB 1.220 31.175 30.300 -0.576 0.000 1.085 201 R HN 0.913 nan 8.270 nan 0.000 0.530 202 S N -1.655 114.143 115.700 0.163 0.000 2.593 202 S HA 0.087 4.523 4.470 -0.057 0.000 0.235 202 S C 0.440 175.246 174.600 0.343 0.000 1.059 202 S CA 0.086 58.483 58.200 0.330 0.000 0.953 202 S CB 0.668 64.109 63.200 0.402 0.000 0.897 202 S HN 0.636 nan 8.310 nan 0.000 0.507 203 T N -0.809 113.861 114.554 0.195 0.000 3.003 203 T HA 0.503 4.819 4.350 -0.057 0.000 0.354 203 T C 0.392 175.156 174.700 0.108 0.000 1.651 203 T CA 0.091 62.305 62.100 0.189 0.000 1.103 203 T CB 0.919 69.994 68.868 0.344 0.000 1.450 203 T HN 0.219 nan 8.240 nan 0.000 0.484 204 G N 1.431 110.325 108.800 0.156 0.000 2.880 204 G HA2 0.437 4.363 3.960 -0.057 0.000 0.209 204 G HA3 0.437 4.363 3.960 -0.057 0.000 0.209 204 G C 0.570 175.618 174.900 0.246 0.000 1.157 204 G CA 0.765 45.986 45.100 0.202 0.000 0.779 204 G HN 1.386 nan 8.290 nan 0.000 0.539 205 S N -1.943 113.893 115.700 0.226 0.000 2.757 205 S HA 0.231 4.667 4.470 -0.057 0.000 0.285 205 S C 0.520 175.178 174.600 0.097 0.000 1.196 205 S CA -0.235 58.071 58.200 0.177 0.000 0.856 205 S CB 0.601 63.936 63.200 0.226 0.000 1.212 205 S HN -0.046 nan 8.310 nan 0.000 0.516 206 N N 0.153 118.877 118.700 0.039 0.000 2.453 206 N HA -0.041 4.665 4.740 -0.057 0.000 0.183 206 N C -0.236 175.177 175.510 -0.162 0.000 1.041 206 N CA 0.885 53.889 53.050 -0.078 0.000 0.900 206 N CB -0.151 38.327 38.487 -0.015 0.000 0.961 206 N HN 0.663 nan 8.380 nan 0.000 0.443 207 T N 1.161 115.724 114.554 0.014 0.000 2.814 207 T HA 0.072 4.388 4.350 -0.057 0.000 0.297 207 T C -0.353 174.450 174.700 0.171 0.000 0.956 207 T CA -0.329 61.818 62.100 0.079 0.000 1.123 207 T CB 0.208 69.211 68.868 0.225 0.000 0.902 207 T HN 0.120 nan 8.240 nan 0.000 0.528 208 W N 3.502 124.964 121.300 0.270 0.000 2.231 208 W HA 0.165 4.791 4.660 -0.057 0.000 0.341 208 W C 1.166 177.843 176.519 0.264 0.000 1.298 208 W CA -0.836 56.676 57.345 0.278 0.000 1.266 208 W CB -0.138 29.491 29.460 0.282 0.000 1.172 208 W HN 0.672 nan 8.180 nan 0.000 0.568 209 M N 1.700 121.640 119.600 0.566 0.000 2.206 209 M HA -0.274 4.172 4.480 -0.057 0.000 0.197 209 M C -0.645 175.888 176.300 0.387 0.000 0.375 209 M CA 0.628 56.148 55.300 0.366 0.000 0.410 209 M CB -1.244 31.454 32.600 0.164 0.000 1.204 209 M HN 0.385 nan 8.290 nan 0.000 0.932 210 D N -0.306 120.270 120.400 0.293 0.000 2.294 210 D HA 0.550 5.156 4.640 -0.057 0.000 0.250 210 D C -0.121 176.200 176.300 0.034 0.000 1.058 210 D CA -0.192 53.992 54.000 0.306 0.000 0.950 210 D CB 0.707 41.755 40.800 0.413 0.000 1.158 210 D HN 0.101 nan 8.370 nan 0.000 0.453 211 F N 1.046 121.020 119.950 0.040 0.000 2.426 211 F HA 0.282 4.775 4.527 -0.058 0.000 0.309 211 F C 0.407 175.950 175.800 -0.428 0.000 1.246 211 F CA -0.081 57.758 58.000 -0.267 0.000 1.229 211 F CB 0.183 38.895 39.000 -0.479 0.000 1.255 211 F HN 0.271 nan 8.300 nan 0.000 0.558 212 Y N -2.529 117.540 120.300 -0.385 0.000 2.644 212 Y HA 0.790 5.306 4.550 -0.057 0.000 0.338 212 Y C -1.849 173.848 175.900 -0.339 0.000 1.119 212 Y CA -1.947 55.942 58.100 -0.351 0.000 1.060 212 Y CB 0.612 38.995 38.460 -0.129 0.000 1.294 212 Y HN 0.294 nan 8.280 nan 0.000 0.472 213 V N 1.625 121.443 119.914 -0.160 0.000 2.555 213 V HA 0.543 4.628 4.120 -0.057 0.000 0.302 213 V C -0.964 175.062 176.094 -0.115 0.000 1.038 213 V CA -0.729 61.399 62.300 -0.286 0.000 0.887 213 V CB 1.526 33.211 31.823 -0.230 0.000 0.991 213 V HN 0.837 nan 8.190 nan 0.000 0.434 214 E N 3.854 123.941 120.200 -0.187 0.000 2.281 214 E HA 0.357 4.673 4.350 -0.057 0.000 0.266 214 E C -0.185 176.378 176.600 -0.061 0.000 0.893 214 E CA -0.573 55.802 56.400 -0.043 0.000 0.798 214 E CB 0.921 30.646 29.700 0.042 0.000 1.245 214 E HN 0.744 nan 8.360 nan 0.000 0.410 215 N N 3.578 122.268 118.700 -0.018 0.000 2.738 215 N HA -0.228 4.478 4.740 -0.057 0.000 0.249 215 N C 0.471 175.974 175.510 -0.012 0.000 1.047 215 N CA 1.900 54.949 53.050 -0.000 0.000 0.707 215 N CB -1.150 37.345 38.487 0.013 0.000 0.937 215 N HN 0.976 nan 8.380 nan 0.000 0.545 216 G N -0.989 107.795 108.800 -0.026 0.000 2.155 216 G HA2 -0.347 3.579 3.960 -0.057 0.000 0.257 216 G HA3 -0.347 3.579 3.960 -0.057 0.000 0.257 216 G C -0.143 174.666 174.900 -0.151 0.000 0.983 216 G CA 0.916 46.034 45.100 0.031 0.000 0.676 216 G HN 0.642 nan 8.290 nan 0.000 0.528 217 K N 0.135 120.375 120.400 -0.266 0.000 2.376 217 K HA 0.567 4.853 4.320 -0.057 0.000 0.257 217 K C 0.228 176.566 176.600 -0.436 0.000 0.939 217 K CA -1.141 54.973 56.287 -0.289 0.000 0.809 217 K CB 1.791 34.202 32.500 -0.147 0.000 1.121 217 K HN 0.024 nan 8.250 nan 0.000 0.425 218 I N 3.453 123.750 120.570 -0.456 0.000 2.588 218 I HA 0.130 4.266 4.170 -0.057 0.000 0.283 218 I C 0.185 176.102 176.117 -0.333 0.000 1.119 218 I CA 0.206 61.230 61.300 -0.460 0.000 1.419 218 I CB 0.327 38.097 38.000 -0.384 0.000 1.394 218 I HN 0.555 nan 8.210 nan 0.000 0.562 219 K N 4.633 124.779 120.400 -0.423 0.000 2.512 219 K HA 0.428 4.714 4.320 -0.057 0.000 0.263 219 K C -0.877 175.679 176.600 -0.073 0.000 0.966 219 K CA -0.858 55.259 56.287 -0.284 0.000 0.851 219 K CB 2.659 34.806 32.500 -0.588 0.000 1.395 219 K HN 0.472 nan 8.250 nan 0.000 0.440 220 H N 2.108 121.276 119.070 0.163 0.000 2.547 220 H HA 0.208 4.730 4.556 -0.057 0.000 0.342 220 H C -2.244 173.276 175.328 0.321 0.000 1.048 220 H CA -2.142 54.029 56.048 0.205 0.000 1.204 220 H CB 2.023 31.892 29.762 0.178 0.000 1.493 220 H HN 0.230 nan 8.280 nan 0.000 0.511 221 P HA -0.216 nan 4.420 nan 0.000 0.217 221 P C 1.095 178.467 177.300 0.121 0.000 1.162 221 P CA 1.477 64.720 63.100 0.238 0.000 0.901 221 P CB -0.028 31.750 31.700 0.131 0.000 0.793 222 F N -1.371 118.488 119.950 -0.152 0.000 2.641 222 F HA 0.026 4.520 4.527 -0.056 0.000 0.298 222 F C 2.166 177.956 175.800 -0.017 0.000 1.146 222 F CA 0.819 58.480 58.000 -0.565 0.000 1.464 222 F CB -1.044 37.690 39.000 -0.444 0.000 1.101 222 F HN -0.074 nan 8.300 nan 0.000 0.585 223 A N -1.607 121.392 122.820 0.298 0.000 2.252 223 A HA 0.127 4.413 4.320 -0.057 0.000 0.213 223 A C 0.933 178.847 177.584 0.550 0.000 1.188 223 A CA -0.033 52.172 52.037 0.280 0.000 0.863 223 A CB -0.081 18.937 19.000 0.030 0.000 0.893 223 A HN -0.037 nan 8.150 nan 0.000 0.495 224 E N 0.081 120.592 120.200 0.519 0.000 2.354 224 E HA 0.197 4.513 4.350 -0.057 0.000 0.269 224 E C 1.083 177.939 176.600 0.427 0.000 1.036 224 E CA -0.207 56.472 56.400 0.465 0.000 0.876 224 E CB 1.386 31.317 29.700 0.385 0.000 1.009 224 E HN 0.017 nan 8.360 nan 0.000 0.416 225 V N 2.384 122.455 119.914 0.262 0.000 2.594 225 V HA -0.281 3.805 4.120 -0.057 0.000 0.253 225 V C 2.099 178.095 176.094 -0.163 0.000 1.069 225 V CA 2.215 64.465 62.300 -0.084 0.000 1.082 225 V CB -0.714 31.081 31.823 -0.046 0.000 0.680 225 V HN 0.767 nan 8.190 nan 0.000 0.469 226 A N -0.608 122.228 122.820 0.026 0.000 1.972 226 A HA -0.238 4.048 4.320 -0.057 0.000 0.219 226 A C 2.083 179.657 177.584 -0.016 0.000 1.169 226 A CA 1.872 53.922 52.037 0.022 0.000 0.635 226 A CB -0.658 18.420 19.000 0.129 0.000 0.810 226 A HN 0.541 nan 8.150 nan 0.000 0.446 227 F N 0.447 120.337 119.950 -0.099 0.000 2.186 227 F HA -0.084 4.409 4.527 -0.056 0.000 0.299 227 F C 2.219 177.807 175.800 -0.354 0.000 1.090 227 F CA 2.007 59.916 58.000 -0.152 0.000 1.307 227 F CB -0.059 38.918 39.000 -0.038 0.000 1.019 227 F HN 0.210 nan 8.300 nan 0.000 0.489 228 K N 0.265 120.377 120.400 -0.479 0.000 2.009 228 K HA -0.224 4.062 4.320 -0.057 0.000 0.210 228 K C 1.682 177.866 176.600 -0.692 0.000 1.049 228 K CA 2.229 57.966 56.287 -0.916 0.000 0.929 228 K CB -0.366 31.135 32.500 -1.666 0.000 0.714 228 K HN 0.187 nan 8.250 nan 0.000 0.440 229 D N -0.413 119.666 120.400 -0.535 0.000 2.117 229 D HA -0.096 4.509 4.640 -0.057 0.000 0.198 229 D C 1.863 177.921 176.300 -0.403 0.000 0.982 229 D CA 1.415 55.160 54.000 -0.426 0.000 0.828 229 D CB -0.508 40.129 40.800 -0.272 0.000 0.967 229 D HN 0.506 nan 8.370 nan 0.000 0.464 230 G N 0.727 109.321 108.800 -0.342 0.000 2.402 230 G HA2 -0.210 3.716 3.960 -0.057 0.000 0.216 230 G HA3 -0.210 3.716 3.960 -0.057 0.000 0.216 230 G C 1.608 176.201 174.900 -0.511 0.000 1.162 230 G CA 0.140 45.061 45.100 -0.299 0.000 0.777 230 G HN 0.215 nan 8.290 nan 0.000 0.539 231 I N 0.597 120.761 120.570 -0.677 0.000 2.614 231 I HA 0.030 4.166 4.170 -0.057 0.000 0.258 231 I C 2.460 178.290 176.117 -0.479 0.000 1.189 231 I CA 0.991 61.922 61.300 -0.615 0.000 1.462 231 I CB -0.094 37.481 38.000 -0.708 0.000 1.092 231 I HN 0.123 nan 8.210 nan 0.000 0.442 232 K N -0.689 119.372 120.400 -0.564 0.000 2.097 232 K HA -0.201 4.085 4.320 -0.057 0.000 0.205 232 K C 2.107 178.351 176.600 -0.594 0.000 1.050 232 K CA 1.201 57.165 56.287 -0.538 0.000 0.938 232 K CB -0.165 31.971 32.500 -0.607 0.000 0.718 232 K HN 0.425 nan 8.250 nan 0.000 0.442 233 H N -0.150 118.450 119.070 -0.782 0.000 2.395 233 H HA -0.065 4.456 4.556 -0.057 0.000 0.299 233 H C 2.225 176.993 175.328 -0.934 0.000 1.070 233 H CA 1.421 56.782 56.048 -1.145 0.000 1.356 233 H CB 0.034 28.296 29.762 -2.500 0.000 1.401 233 H HN 0.016 nan 8.280 nan 0.000 0.524 234 V N 1.201 120.748 119.914 -0.612 0.000 2.343 234 V HA -0.229 3.857 4.120 -0.057 0.000 0.247 234 V C 2.830 178.913 176.094 -0.018 0.000 1.051 234 V CA 1.475 63.615 62.300 -0.267 0.000 1.036 234 V CB -0.998 30.720 31.823 -0.174 0.000 0.654 234 V HN 0.436 nan 8.190 nan 0.000 0.451 235 A N -0.358 122.419 122.820 -0.072 0.000 1.933 235 A HA -0.308 3.978 4.320 -0.057 0.000 0.218 235 A C 2.186 179.852 177.584 0.137 0.000 1.175 235 A CA 2.224 54.289 52.037 0.046 0.000 0.628 235 A CB -0.520 18.460 19.000 -0.033 0.000 0.814 235 A HN 0.547 nan 8.150 nan 0.000 0.444 236 Q N -1.250 118.587 119.800 0.061 0.000 2.079 236 Q HA -0.168 4.138 4.340 -0.057 0.000 0.200 236 Q C 1.663 177.886 176.000 0.371 0.000 0.974 236 Q CA 1.898 57.799 55.803 0.162 0.000 0.840 236 Q CB -0.437 28.360 28.738 0.097 0.000 0.898 236 Q HN 0.718 nan 8.270 nan 0.000 0.430 237 W N -0.556 120.818 121.300 0.123 0.000 2.363 237 W HA -0.114 4.512 4.660 -0.057 0.000 0.296 237 W C 2.117 178.734 176.519 0.162 0.000 1.212 237 W CA 0.984 58.441 57.345 0.187 0.000 1.260 237 W CB -1.125 28.474 29.460 0.232 0.000 1.131 237 W HN 0.325 nan 8.180 nan 0.000 0.530 238 Y N 1.252 121.731 120.300 0.297 0.000 2.200 238 Y HA -0.195 4.320 4.550 -0.057 0.000 0.290 238 Y C 2.575 178.567 175.900 0.153 0.000 1.137 238 Y CA 2.461 60.682 58.100 0.202 0.000 1.163 238 Y CB -0.507 38.056 38.460 0.172 0.000 0.988 238 Y HN -0.116 nan 8.280 nan 0.000 0.518 239 K N 0.486 121.062 120.400 0.295 0.000 2.063 239 K HA -0.210 4.076 4.320 -0.057 0.000 0.208 239 K C 1.498 178.140 176.600 0.070 0.000 1.048 239 K CA 2.024 58.418 56.287 0.180 0.000 0.928 239 K CB -0.176 32.425 32.500 0.169 0.000 0.713 239 K HN 0.456 nan 8.250 nan 0.000 0.442 240 E N -0.928 119.323 120.200 0.086 0.000 2.502 240 E HA 0.010 4.325 4.350 -0.057 0.000 0.194 240 E C 0.579 177.160 176.600 -0.032 0.000 1.062 240 E CA 0.364 56.784 56.400 0.033 0.000 0.867 240 E CB 0.248 29.983 29.700 0.059 0.000 0.888 240 E HN 0.617 nan 8.360 nan 0.000 0.510 241 G N 1.287 110.046 108.800 -0.069 0.000 2.153 241 G HA2 -0.302 3.624 3.960 -0.057 0.000 0.252 241 G HA3 -0.302 3.624 3.960 -0.057 0.000 0.252 241 G C 0.783 175.654 174.900 -0.049 0.000 0.994 241 G CA 0.313 45.350 45.100 -0.105 0.000 0.698 241 G HN 0.305 nan 8.290 nan 0.000 0.521 242 L N -0.855 120.356 121.223 -0.020 0.000 2.313 242 L HA 0.319 4.625 4.340 -0.057 0.000 0.214 242 L C 1.476 178.443 176.870 0.163 0.000 1.119 242 L CA 0.685 55.521 54.840 -0.007 0.000 0.809 242 L CB -0.050 41.890 42.059 -0.198 0.000 0.933 242 L HN 0.299 nan 8.230 nan 0.000 0.449 243 I N -0.028 120.651 120.570 0.183 0.000 2.412 243 I HA 0.106 4.242 4.170 -0.057 0.000 0.296 243 I C -0.068 176.122 176.117 0.122 0.000 0.987 243 I CA -0.863 60.606 61.300 0.282 0.000 1.180 243 I CB 1.611 39.832 38.000 0.369 0.000 1.340 243 I HN -0.111 nan 8.210 nan 0.000 0.455 244 D N 9.186 129.690 120.400 0.174 0.000 2.662 244 D HA -0.067 4.539 4.640 -0.057 0.000 0.233 244 D C -1.364 174.969 176.300 0.054 0.000 1.129 244 D CA -1.103 52.944 54.000 0.077 0.000 0.851 244 D CB 0.978 41.818 40.800 0.066 0.000 1.152 244 D HN 0.263 nan 8.370 nan 0.000 0.507 245 P HA -0.132 nan 4.420 nan 0.000 0.220 245 P C 0.264 177.703 177.300 0.231 0.000 1.148 245 P CA 0.960 64.040 63.100 -0.035 0.000 0.803 245 P CB 0.347 32.005 31.700 -0.070 0.000 0.782 246 E N -0.774 119.512 120.200 0.144 0.000 2.419 246 E HA 0.066 4.382 4.350 -0.057 0.000 0.190 246 E C 1.564 178.235 176.600 0.119 0.000 1.040 246 E CA -0.482 56.004 56.400 0.142 0.000 0.900 246 E CB -0.438 29.305 29.700 0.072 0.000 1.054 246 E HN 0.202 nan 8.360 nan 0.000 0.462 247 I N -0.009 120.632 120.570 0.118 0.000 2.399 247 I HA -0.271 3.865 4.170 -0.057 0.000 0.254 247 I C 1.312 177.301 176.117 -0.214 0.000 1.146 247 I CA 1.409 62.668 61.300 -0.067 0.000 1.412 247 I CB -0.157 37.763 38.000 -0.132 0.000 1.076 247 I HN -0.020 nan 8.210 nan 0.000 0.432 248 F N -0.765 119.211 119.950 0.044 0.000 2.776 248 F HA 0.050 4.543 4.527 -0.057 0.000 0.300 248 F C 2.192 178.012 175.800 0.034 0.000 1.116 248 F CA 0.919 58.931 58.000 0.021 0.000 1.375 248 F CB -0.308 38.700 39.000 0.014 0.000 1.109 248 F HN 0.201 nan 8.300 nan 0.000 0.585 249 T N -3.729 110.928 114.554 0.172 0.000 2.989 249 T HA 0.126 4.442 4.350 -0.057 0.000 0.250 249 T C 1.927 176.658 174.700 0.052 0.000 0.981 249 T CA -0.163 62.001 62.100 0.108 0.000 0.980 249 T CB -0.065 68.866 68.868 0.105 0.000 1.133 249 T HN 0.056 nan 8.240 nan 0.000 0.489 250 R N 1.591 122.111 120.500 0.034 0.000 2.082 250 R HA -0.045 4.260 4.340 -0.057 0.000 0.234 250 R C 0.730 177.025 176.300 -0.007 0.000 1.136 250 R CA 1.729 57.830 56.100 0.003 0.000 0.935 250 R CB -0.194 30.094 30.300 -0.020 0.000 0.842 250 R HN 0.409 nan 8.270 nan 0.000 0.430 251 K N -3.176 117.218 120.400 -0.011 0.000 1.941 251 K HA -0.320 3.965 4.320 -0.057 0.000 0.187 251 K C 1.204 177.805 176.600 0.002 0.000 1.490 251 K CA 0.973 57.258 56.287 -0.003 0.000 0.446 251 K CB -1.690 30.812 32.500 0.003 0.000 0.688 251 K HN 0.296 nan 8.250 nan 0.000 0.803 252 A N 1.119 123.945 122.820 0.010 0.000 1.923 252 A HA -0.277 4.009 4.320 -0.057 0.000 0.222 252 A C 1.728 179.344 177.584 0.053 0.000 1.258 252 A CA 2.669 54.729 52.037 0.037 0.000 0.670 252 A CB -0.594 18.405 19.000 -0.001 0.000 0.834 252 A HN 0.477 nan 8.150 nan 0.000 0.470 253 R N -0.455 120.059 120.500 0.024 0.000 2.586 253 R HA 0.274 4.580 4.340 -0.057 0.000 0.306 253 R C 1.468 177.742 176.300 -0.044 0.000 1.079 253 R CA 0.387 56.501 56.100 0.024 0.000 1.083 253 R CB 0.078 30.398 30.300 0.033 0.000 1.306 253 R HN 0.480 nan 8.270 nan 0.000 0.567 254 S N 1.179 116.828 115.700 -0.084 0.000 2.383 254 S HA -0.159 4.277 4.470 -0.057 0.000 0.229 254 S C 1.766 176.162 174.600 -0.340 0.000 1.030 254 S CA 1.282 59.374 58.200 -0.180 0.000 1.002 254 S CB 0.012 63.102 63.200 -0.182 0.000 0.829 254 S HN 0.423 nan 8.310 nan 0.000 0.467 255 R N 0.842 121.121 120.500 -0.367 0.000 2.062 255 R HA -0.033 4.273 4.340 -0.057 0.000 0.229 255 R C 2.334 178.330 176.300 -0.507 0.000 1.128 255 R CA 1.298 56.994 56.100 -0.673 0.000 0.960 255 R CB -0.304 29.565 30.300 -0.718 0.000 0.855 255 R HN 0.314 nan 8.270 nan 0.000 0.432 256 E N 0.875 120.986 120.200 -0.149 0.000 2.085 256 E HA -0.209 4.107 4.350 -0.057 0.000 0.194 256 E C 2.066 178.654 176.600 -0.020 0.000 0.994 256 E CA 1.411 57.855 56.400 0.074 0.000 0.801 256 E CB -0.005 29.781 29.700 0.144 0.000 0.743 256 E HN 0.349 nan 8.360 nan 0.000 0.453 257 Q N -0.547 119.204 119.800 -0.082 0.000 1.990 257 Q HA -0.110 4.196 4.340 -0.057 0.000 0.200 257 Q C 2.454 178.394 176.000 -0.099 0.000 0.980 257 Q CA 2.003 57.762 55.803 -0.074 0.000 0.832 257 Q CB -0.252 28.440 28.738 -0.077 0.000 0.897 257 Q HN 0.477 nan 8.270 nan 0.000 0.427 258 T N -1.678 112.745 114.554 -0.217 0.000 2.851 258 T HA -0.029 4.286 4.350 -0.057 0.000 0.262 258 T C 1.712 176.334 174.700 -0.132 0.000 1.043 258 T CA 0.752 62.718 62.100 -0.225 0.000 1.140 258 T CB -0.539 68.103 68.868 -0.377 0.000 0.872 258 T HN 0.180 nan 8.240 nan 0.000 0.446 259 F N 1.761 121.628 119.950 -0.138 0.000 2.163 259 F HA 0.204 4.697 4.527 -0.057 0.000 0.297 259 F C 3.009 178.762 175.800 -0.078 0.000 1.094 259 F CA 0.315 58.264 58.000 -0.084 0.000 1.290 259 F CB -0.512 38.348 39.000 -0.234 0.000 1.017 259 F HN 0.327 nan 8.300 nan 0.000 0.483 260 G N -0.399 108.447 108.800 0.075 0.000 2.442 260 G HA2 -0.318 3.608 3.960 -0.057 0.000 0.219 260 G HA3 -0.318 3.608 3.960 -0.057 0.000 0.219 260 G C 1.171 176.102 174.900 0.050 0.000 1.141 260 G CA 0.915 46.039 45.100 0.041 0.000 0.763 260 G HN 0.394 nan 8.290 nan 0.000 0.554 261 N N 0.115 118.851 118.700 0.060 0.000 2.268 261 N HA -0.056 4.650 4.740 -0.057 0.000 0.204 261 N C 0.555 176.141 175.510 0.128 0.000 1.124 261 N CA 0.103 53.196 53.050 0.072 0.000 0.838 261 N CB -0.071 38.444 38.487 0.046 0.000 0.994 261 N HN 0.058 nan 8.380 nan 0.000 0.489 262 N N 1.066 119.876 118.700 0.183 0.000 2.725 262 N HA -0.183 4.523 4.740 -0.057 0.000 0.251 262 N C 0.275 176.015 175.510 0.383 0.000 1.031 262 N CA 0.818 54.043 53.050 0.292 0.000 0.720 262 N CB -1.396 37.265 38.487 0.290 0.000 0.930 262 N HN 0.677 nan 8.380 nan 0.000 0.543 263 I N -4.601 116.143 120.570 0.291 0.000 4.439 263 I HA 0.450 4.586 4.170 -0.057 0.000 0.331 263 I C 1.007 177.315 176.117 0.319 0.000 1.345 263 I CA -0.209 61.295 61.300 0.340 0.000 1.193 263 I CB 0.611 38.707 38.000 0.159 0.000 1.221 263 I HN 0.133 nan 8.210 nan 0.000 0.429 264 G N 0.957 109.828 108.800 0.119 0.000 2.332 264 G HA2 0.497 4.423 3.960 -0.057 0.000 0.310 264 G HA3 0.497 4.423 3.960 -0.057 0.000 0.310 264 G C 0.539 175.379 174.900 -0.099 0.000 1.123 264 G CA 0.015 45.107 45.100 -0.014 0.000 0.873 264 G HN 0.252 nan 8.290 nan 0.000 0.460 265 G N 0.765 109.589 108.800 0.041 0.000 2.850 265 G HA2 0.393 4.318 3.960 -0.057 0.000 0.211 265 G HA3 0.393 4.318 3.960 -0.057 0.000 0.211 265 G C 0.246 175.261 174.900 0.191 0.000 1.124 265 G CA 0.164 45.195 45.100 -0.115 0.000 0.769 265 G HN 0.614 nan 8.290 nan 0.000 0.535 266 M N -0.384 119.393 119.600 0.295 0.000 2.694 266 M HA 0.518 4.964 4.480 -0.057 0.000 0.276 266 M C -2.013 174.357 176.300 0.116 0.000 1.167 266 M CA -0.365 55.138 55.300 0.338 0.000 0.849 266 M CB 1.994 34.905 32.600 0.518 0.000 1.705 266 M HN 0.024 nan 8.290 nan 0.000 0.504 267 T N 0.126 114.784 114.554 0.174 0.000 2.711 267 T HA 0.431 4.747 4.350 -0.057 0.000 0.302 267 T C -2.349 172.527 174.700 0.293 0.000 1.373 267 T CA -0.434 61.592 62.100 -0.123 0.000 1.000 267 T CB 1.623 70.454 68.868 -0.062 0.000 1.483 267 T HN 0.832 nan 8.240 nan 0.000 0.499 268 H N 2.041 121.169 119.070 0.096 0.000 3.078 268 H HA 0.524 5.046 4.556 -0.057 0.000 0.319 268 H C -1.717 173.623 175.328 0.019 0.000 0.995 268 H CA -0.402 55.680 56.048 0.057 0.000 1.417 268 H CB 1.086 30.883 29.762 0.057 0.000 1.598 268 H HN 0.630 nan 8.280 nan 0.000 0.515 269 D N 3.205 123.439 120.400 -0.277 0.000 2.692 269 D HA 0.086 4.692 4.640 -0.057 0.000 0.303 269 D C -0.798 175.370 176.300 -0.220 0.000 1.278 269 D CA -0.495 53.420 54.000 -0.140 0.000 0.852 269 D CB 1.247 42.059 40.800 0.019 0.000 1.375 269 D HN 0.301 nan 8.370 nan 0.000 0.453 270 W N 1.466 122.685 121.300 -0.134 0.000 2.257 270 W HA 0.137 4.763 4.660 -0.057 0.000 0.337 270 W C 1.431 177.912 176.519 -0.064 0.000 1.321 270 W CA -0.190 57.116 57.345 -0.064 0.000 1.267 270 W CB -0.181 29.329 29.460 0.084 0.000 1.187 270 W HN 0.333 nan 8.180 nan 0.000 0.565 271 F N 2.390 122.502 119.950 0.269 0.000 2.065 271 F HA -0.312 4.180 4.527 -0.057 0.000 0.298 271 F C 2.337 178.247 175.800 0.185 0.000 1.112 271 F CA 2.279 60.460 58.000 0.301 0.000 1.212 271 F CB -1.339 37.767 39.000 0.176 0.000 0.975 271 F HN 0.501 nan 8.300 nan 0.000 0.476 272 A N 0.099 123.079 122.820 0.266 0.000 1.845 272 A HA -0.233 4.053 4.320 -0.057 0.000 0.215 272 A C 2.385 180.081 177.584 0.186 0.000 1.195 272 A CA 2.638 54.677 52.037 0.003 0.000 0.616 272 A CB -1.414 17.215 19.000 -0.619 0.000 0.832 272 A HN 0.420 nan 8.150 nan 0.000 0.443 273 S N -1.147 114.755 115.700 0.336 0.000 2.402 273 S HA -0.130 4.306 4.470 -0.057 0.000 0.229 273 S C 1.827 176.562 174.600 0.224 0.000 1.021 273 S CA 1.900 60.314 58.200 0.356 0.000 0.974 273 S CB -1.137 62.265 63.200 0.336 0.000 0.800 273 S HN 0.503 nan 8.310 nan 0.000 0.484 274 T N 2.659 117.280 114.554 0.112 0.000 2.777 274 T HA 0.152 4.468 4.350 -0.057 0.000 0.266 274 T C 2.181 176.811 174.700 -0.117 0.000 1.040 274 T CA 1.307 63.361 62.100 -0.076 0.000 1.141 274 T CB -0.758 67.688 68.868 -0.704 0.000 0.868 274 T HN 0.626 nan 8.240 nan 0.000 0.444 275 A N 1.096 123.855 122.820 -0.102 0.000 2.067 275 A HA 0.125 4.411 4.320 -0.057 0.000 0.219 275 A C 2.206 179.859 177.584 0.116 0.000 1.158 275 A CA 0.751 52.861 52.037 0.122 0.000 0.661 275 A CB -0.796 18.389 19.000 0.308 0.000 0.801 275 A HN 0.519 nan 8.150 nan 0.000 0.452 276 L N -1.734 119.527 121.223 0.062 0.000 2.191 276 L HA -0.123 4.183 4.340 -0.057 0.000 0.212 276 L C 1.974 178.735 176.870 -0.181 0.000 1.103 276 L CA 1.289 56.095 54.840 -0.057 0.000 0.769 276 L CB -0.289 41.698 42.059 -0.120 0.000 0.908 276 L HN 0.398 nan 8.230 nan 0.000 0.438 277 F N 0.186 120.100 119.950 -0.060 0.000 2.333 277 F HA -0.180 4.312 4.527 -0.057 0.000 0.300 277 F C 2.307 177.973 175.800 -0.223 0.000 1.083 277 F CA 0.962 58.867 58.000 -0.158 0.000 1.395 277 F CB -0.505 38.392 39.000 -0.173 0.000 1.056 277 F HN 0.236 nan 8.300 nan 0.000 0.529 278 N N 0.250 119.022 118.700 0.120 0.000 2.188 278 N HA -0.151 4.554 4.740 -0.057 0.000 0.184 278 N C 1.342 176.874 175.510 0.036 0.000 1.018 278 N CA 1.491 54.650 53.050 0.181 0.000 0.858 278 N CB -0.334 38.282 38.487 0.214 0.000 0.989 278 N HN 0.313 nan 8.380 nan 0.000 0.426 279 D N 0.847 121.239 120.400 -0.013 0.000 2.137 279 D HA 0.029 4.635 4.640 -0.057 0.000 0.202 279 D C 1.821 178.065 176.300 -0.093 0.000 0.970 279 D CA 0.601 54.577 54.000 -0.041 0.000 0.837 279 D CB -0.199 40.577 40.800 -0.039 0.000 0.981 279 D HN 0.158 nan 8.370 nan 0.000 0.475 280 A N 0.679 123.403 122.820 -0.160 0.000 1.969 280 A HA -0.046 4.240 4.320 -0.057 0.000 0.218 280 A C 2.134 179.625 177.584 -0.154 0.000 1.169 280 A CA 0.827 52.755 52.037 -0.183 0.000 0.635 280 A CB -0.471 18.353 19.000 -0.293 0.000 0.810 280 A HN 0.203 nan 8.150 nan 0.000 0.445 281 L N -0.977 120.120 121.223 -0.210 0.000 2.640 281 L HA 0.107 4.413 4.340 -0.057 0.000 0.230 281 L C 2.286 179.065 176.870 -0.152 0.000 1.123 281 L CA 0.506 55.197 54.840 -0.248 0.000 0.900 281 L CB 0.021 41.737 42.059 -0.572 0.000 1.146 281 L HN 0.388 nan 8.230 nan 0.000 0.484 282 S N 1.052 116.703 115.700 -0.082 0.000 2.387 282 S HA -0.248 4.188 4.470 -0.057 0.000 0.230 282 S C 2.039 176.640 174.600 0.001 0.000 1.035 282 S CA 1.983 60.179 58.200 -0.006 0.000 1.014 282 S CB 0.106 63.309 63.200 0.006 0.000 0.836 282 S HN 0.387 nan 8.310 nan 0.000 0.466 283 K N 1.595 121.984 120.400 -0.018 0.000 2.031 283 K HA 0.096 4.382 4.320 -0.057 0.000 0.205 283 K C 1.790 178.390 176.600 0.000 0.000 1.049 283 K CA 1.716 57.998 56.287 -0.007 0.000 0.939 283 K CB -0.336 32.154 32.500 -0.017 0.000 0.717 283 K HN 0.322 nan 8.250 nan 0.000 0.438 284 N N 0.094 118.787 118.700 -0.010 0.000 2.354 284 N HA 0.004 4.709 4.740 -0.057 0.000 0.179 284 N C -0.050 175.476 175.510 0.027 0.000 1.021 284 N CA 0.893 53.945 53.050 0.003 0.000 0.887 284 N CB 0.482 38.964 38.487 -0.008 0.000 0.974 284 N HN 0.234 nan 8.380 nan 0.000 0.437 285 I N 1.880 122.470 120.570 0.033 0.000 2.668 285 I HA 0.270 4.405 4.170 -0.057 0.000 0.276 285 I C -2.626 173.566 176.117 0.126 0.000 1.139 285 I CA -1.804 59.555 61.300 0.098 0.000 1.133 285 I CB 1.739 39.829 38.000 0.150 0.000 1.327 285 I HN -0.367 nan 8.210 nan 0.000 0.520 286 P HA 0.084 nan 4.420 nan 0.000 0.265 286 P C 1.067 178.431 177.300 0.108 0.000 1.193 286 P CA 0.871 64.023 63.100 0.087 0.000 0.765 286 P CB 0.743 32.480 31.700 0.062 0.000 0.823 287 G N 2.618 111.480 108.800 0.103 0.000 2.225 287 G HA2 -0.301 3.625 3.960 -0.057 0.000 0.254 287 G HA3 -0.301 3.625 3.960 -0.057 0.000 0.254 287 G C 0.174 175.127 174.900 0.090 0.000 0.988 287 G CA -0.371 44.781 45.100 0.086 0.000 0.625 287 G HN 0.565 nan 8.290 nan 0.000 0.527 288 F N 2.425 122.366 119.950 -0.015 0.000 2.593 288 F HA 0.444 4.937 4.527 -0.057 0.000 0.393 288 F C 0.689 176.443 175.800 -0.077 0.000 1.037 288 F CA 0.870 58.828 58.000 -0.069 0.000 1.195 288 F CB 0.439 39.398 39.000 -0.067 0.000 1.034 288 F HN 0.133 nan 8.300 nan 0.000 0.552 289 K N 7.894 127.988 120.400 -0.510 0.000 2.705 289 K HA 0.352 4.638 4.320 -0.057 0.000 0.238 289 K C -2.074 174.249 176.600 -0.461 0.000 0.996 289 K CA -0.869 55.243 56.287 -0.292 0.000 1.007 289 K CB 0.798 33.223 32.500 -0.124 0.000 1.206 289 K HN 0.643 nan 8.250 nan 0.000 0.488 290 L N 5.877 126.867 121.223 -0.387 0.000 2.257 290 L HA 0.428 4.734 4.340 -0.057 0.000 0.290 290 L C -0.855 176.083 176.870 0.113 0.000 1.044 290 L CA -0.456 54.228 54.840 -0.260 0.000 0.810 290 L CB 1.327 43.198 42.059 -0.313 0.000 1.193 290 L HN 0.372 nan 8.230 nan 0.000 0.425 291 V N 3.493 123.471 119.914 0.106 0.000 2.864 291 V HA 0.785 4.871 4.120 -0.057 0.000 0.314 291 V C -2.654 173.364 176.094 -0.128 0.000 1.073 291 V CA -2.520 59.828 62.300 0.080 0.000 0.956 291 V CB 1.617 33.456 31.823 0.027 0.000 1.023 291 V HN 0.617 nan 8.190 nan 0.000 0.435 292 P HA 0.312 nan 4.420 nan 0.000 0.268 292 P C -0.705 176.540 177.300 -0.093 0.000 1.205 292 P CA 0.046 62.804 63.100 -0.571 0.000 0.771 292 P CB 0.412 31.939 31.700 -0.288 0.000 0.858 293 M N 2.369 122.000 119.600 0.053 0.000 2.393 293 M HA 0.629 5.075 4.480 -0.057 0.000 0.299 293 M C -0.970 175.488 176.300 0.264 0.000 1.103 293 M CA -0.944 54.446 55.300 0.149 0.000 0.910 293 M CB 2.143 34.823 32.600 0.134 0.000 1.659 293 M HN 0.336 nan 8.290 nan 0.000 0.445 294 A N 5.201 128.082 122.820 0.102 0.000 2.445 294 A HA 0.579 4.865 4.320 -0.057 0.000 0.242 294 A C -2.633 174.789 177.584 -0.270 0.000 1.075 294 A CA -1.043 50.879 52.037 -0.192 0.000 0.777 294 A CB -0.700 18.153 19.000 -0.245 0.000 1.013 294 A HN 0.541 nan 8.150 nan 0.000 0.493 295 P HA 0.142 nan 4.420 nan 0.000 0.266 295 P C -2.388 174.650 177.300 -0.436 0.000 1.195 295 P CA -0.643 62.247 63.100 -0.350 0.000 0.768 295 P CB 0.033 31.650 31.700 -0.137 0.000 0.838 296 P HA 0.125 nan 4.420 nan 0.000 0.274 296 P C -0.117 176.918 177.300 -0.442 0.000 1.231 296 P CA 0.001 62.800 63.100 -0.502 0.000 0.790 296 P CB 0.644 31.917 31.700 -0.712 0.000 0.951 297 I N 2.529 122.888 120.570 -0.353 0.000 2.587 297 I HA -0.054 4.081 4.170 -0.057 0.000 0.284 297 I C 1.508 177.381 176.117 -0.407 0.000 1.134 297 I CA 0.084 61.198 61.300 -0.311 0.000 1.410 297 I CB -0.321 37.545 38.000 -0.222 0.000 1.392 297 I HN 0.456 nan 8.210 nan 0.000 0.545 298 N N 3.996 122.415 118.700 -0.468 0.000 2.431 298 N HA 0.060 4.766 4.740 -0.057 0.000 0.289 298 N C 0.947 176.187 175.510 -0.450 0.000 1.277 298 N CA -0.272 52.443 53.050 -0.560 0.000 0.972 298 N CB 0.116 38.171 38.487 -0.721 0.000 1.143 298 N HN 0.526 nan 8.380 nan 0.000 0.578 299 S N -1.775 113.658 115.700 -0.444 0.000 2.507 299 S HA -0.055 4.380 4.470 -0.057 0.000 0.235 299 S C 0.900 175.374 174.600 -0.209 0.000 0.988 299 S CA 0.638 58.674 58.200 -0.272 0.000 0.944 299 S CB -0.440 62.658 63.200 -0.170 0.000 0.762 299 S HN 0.603 nan 8.310 nan 0.000 0.526 300 K N 0.559 120.794 120.400 -0.275 0.000 2.410 300 K HA 0.298 4.584 4.320 -0.057 0.000 0.200 300 K C 1.014 177.532 176.600 -0.138 0.000 1.023 300 K CA 0.295 56.482 56.287 -0.166 0.000 1.149 300 K CB 0.090 32.509 32.500 -0.135 0.000 0.859 300 K HN 0.496 nan 8.250 nan 0.000 0.514 301 G N 1.861 110.549 108.800 -0.186 0.000 2.153 301 G HA2 -0.295 3.631 3.960 -0.057 0.000 0.252 301 G HA3 -0.295 3.631 3.960 -0.057 0.000 0.252 301 G C -0.253 174.576 174.900 -0.118 0.000 0.994 301 G CA 0.250 45.268 45.100 -0.136 0.000 0.698 301 G HN 0.379 nan 8.290 nan 0.000 0.521 302 Q N -1.197 118.487 119.800 -0.194 0.000 2.433 302 Q HA 0.641 4.947 4.340 -0.057 0.000 0.279 302 Q C -0.055 175.825 176.000 -0.200 0.000 1.105 302 Q CA -1.003 54.742 55.803 -0.096 0.000 0.815 302 Q CB 1.686 30.504 28.738 0.133 0.000 1.403 302 Q HN 0.320 nan 8.270 nan 0.000 0.435 303 R N 1.132 121.633 120.500 0.002 0.000 2.233 303 R HA 0.295 4.601 4.340 -0.057 0.000 0.334 303 R C -1.217 175.221 176.300 0.230 0.000 1.037 303 R CA -0.392 55.683 56.100 -0.043 0.000 0.920 303 R CB 0.670 30.894 30.300 -0.127 0.000 1.137 303 R HN 0.376 nan 8.270 nan 0.000 0.492 304 W N 1.716 123.010 121.300 -0.010 0.000 2.433 304 W HA 0.258 4.884 4.660 -0.056 0.000 0.315 304 W C 0.336 176.952 176.519 0.163 0.000 1.087 304 W CA -1.014 56.375 57.345 0.073 0.000 1.205 304 W CB 1.065 30.560 29.460 0.059 0.000 1.288 304 W HN 0.334 nan 8.180 nan 0.000 0.504 305 E N 1.915 122.360 120.200 0.409 0.000 2.207 305 E HA 0.105 4.421 4.350 -0.057 0.000 0.250 305 E C 0.551 177.319 176.600 0.281 0.000 0.890 305 E CA -0.143 56.508 56.400 0.417 0.000 0.749 305 E CB 0.966 30.963 29.700 0.495 0.000 1.193 305 E HN 0.563 nan 8.360 nan 0.000 0.423 306 E N 2.919 123.267 120.200 0.246 0.000 2.285 306 E HA -0.075 4.241 4.350 -0.057 0.000 0.194 306 E C -0.255 176.419 176.600 0.124 0.000 0.997 306 E CA 0.349 56.830 56.400 0.135 0.000 0.845 306 E CB 0.356 30.138 29.700 0.137 0.000 0.782 306 E HN 0.487 nan 8.360 nan 0.000 0.491 307 D N -0.442 120.052 120.400 0.157 0.000 2.253 307 D HA 0.526 5.132 4.640 -0.057 0.000 0.249 307 D C -1.236 175.080 176.300 0.027 0.000 1.049 307 D CA -0.112 53.928 54.000 0.066 0.000 0.929 307 D CB 1.630 42.438 40.800 0.015 0.000 1.176 307 D HN 0.168 nan 8.370 nan 0.000 0.437 308 A N 2.388 125.193 122.820 -0.024 0.000 2.610 308 A HA 0.557 4.843 4.320 -0.057 0.000 0.291 308 A C -0.702 176.860 177.584 -0.037 0.000 1.086 308 A CA -0.792 51.234 52.037 -0.018 0.000 0.677 308 A CB 1.099 20.123 19.000 0.041 0.000 1.278 308 A HN 0.546 nan 8.150 nan 0.000 0.414 309 R N 0.527 121.026 120.500 -0.003 0.000 2.537 309 R HA 0.238 4.543 4.340 -0.057 0.000 0.280 309 R C -0.088 176.254 176.300 0.070 0.000 1.058 309 R CA 0.311 56.458 56.100 0.078 0.000 1.057 309 R CB 0.375 30.762 30.300 0.144 0.000 0.973 309 R HN 0.728 nan 8.270 nan 0.000 0.438 310 Q N 4.807 124.650 119.800 0.072 0.000 2.348 310 Q HA 0.325 4.631 4.340 -0.057 0.000 0.265 310 Q C -1.203 174.808 176.000 0.018 0.000 0.998 310 Q CA -0.500 55.333 55.803 0.050 0.000 0.831 310 Q CB 1.010 29.783 28.738 0.058 0.000 1.251 310 Q HN 0.585 nan 8.270 nan 0.000 0.456 311 I N 7.398 127.988 120.570 0.033 0.000 2.390 311 I HA 0.408 4.544 4.170 -0.057 0.000 0.283 311 I C -2.012 174.133 176.117 0.047 0.000 1.016 311 I CA -1.926 59.391 61.300 0.028 0.000 1.151 311 I CB 1.352 39.392 38.000 0.068 0.000 1.293 311 I HN 0.564 nan 8.210 nan 0.000 0.458 312 P HA 0.439 nan 4.420 nan 0.000 0.281 312 P C -0.766 176.551 177.300 0.029 0.000 1.281 312 P CA -0.779 62.335 63.100 0.024 0.000 0.811 312 P CB 1.330 33.084 31.700 0.090 0.000 1.154 313 R N 0.533 121.021 120.500 -0.019 0.000 2.532 313 R HA 0.310 4.616 4.340 -0.057 0.000 0.272 313 R C -1.808 174.603 176.300 0.187 0.000 1.032 313 R CA -1.933 54.196 56.100 0.048 0.000 1.089 313 R CB 0.250 30.533 30.300 -0.029 0.000 1.098 313 R HN 0.399 nan 8.270 nan 0.000 0.526 314 P HA 0.121 nan 4.420 nan 0.000 0.235 314 P C -1.045 176.356 177.300 0.169 0.000 1.725 314 P CA 0.089 63.307 63.100 0.196 0.000 0.894 314 P CB 0.238 32.039 31.700 0.169 0.000 1.704 315 D N -0.423 120.137 120.400 0.266 0.000 2.477 315 D HA 0.703 5.309 4.640 -0.057 0.000 0.234 315 D C 0.846 177.368 176.300 0.370 0.000 1.048 315 D CA -0.267 53.902 54.000 0.283 0.000 0.959 315 D CB 2.317 43.322 40.800 0.342 0.000 1.408 315 D HN 0.182 nan 8.370 nan 0.000 0.496 316 G N -0.758 108.247 108.800 0.342 0.000 2.339 316 G HA2 0.333 4.259 3.960 -0.057 0.000 0.275 316 G HA3 0.333 4.259 3.960 -0.057 0.000 0.275 316 G C -2.163 172.951 174.900 0.357 0.000 1.323 316 G CA -0.581 44.687 45.100 0.280 0.000 0.927 316 G HN 0.454 nan 8.290 nan 0.000 0.486 317 W N -0.615 120.685 121.300 -0.000 0.000 3.031 317 W HA 0.987 5.632 4.660 -0.025 0.000 0.337 317 W C -0.223 176.044 176.519 -0.420 0.000 1.187 317 W CA -2.164 55.079 57.345 -0.170 0.000 1.166 317 W CB 0.930 30.288 29.460 -0.171 0.000 1.437 317 W HN 1.739 nan 8.180 nan 0.000 0.551 318 A N 1.533 124.215 122.820 -0.230 0.000 2.532 318 A HA 0.874 5.160 4.320 -0.057 0.000 0.290 318 A C -1.570 176.062 177.584 0.081 0.000 1.143 318 A CA -1.119 50.769 52.037 -0.250 0.000 0.728 318 A CB 1.389 19.824 19.000 -0.941 0.000 1.317 318 A HN 0.646 nan 8.150 nan 0.000 0.414 319 I N 1.773 122.441 120.570 0.164 0.000 2.354 319 I HA 0.343 4.479 4.170 -0.057 0.000 0.292 319 I C 0.890 177.195 176.117 0.312 0.000 0.989 319 I CA -0.430 60.957 61.300 0.146 0.000 1.188 319 I CB 1.916 39.919 38.000 0.005 0.000 1.342 319 I HN 0.832 nan 8.210 nan 0.000 0.457 320 T N 2.198 116.913 114.554 0.268 0.000 2.849 320 T HA 0.356 4.671 4.350 -0.057 0.000 0.284 320 T C 1.114 175.862 174.700 0.081 0.000 1.004 320 T CA -0.310 61.912 62.100 0.203 0.000 1.021 320 T CB 1.664 70.583 68.868 0.086 0.000 1.013 320 T HN 0.659 nan 8.240 nan 0.000 0.527 321 A N 0.694 123.522 122.820 0.014 0.000 2.168 321 A HA 0.091 4.377 4.320 -0.057 0.000 0.215 321 A C 2.322 179.897 177.584 -0.014 0.000 1.152 321 A CA 1.259 53.299 52.037 0.006 0.000 0.716 321 A CB -1.246 17.745 19.000 -0.016 0.000 0.794 321 A HN 1.052 nan 8.150 nan 0.000 0.465 322 T N -2.642 111.896 114.554 -0.027 0.000 3.065 322 T HA 0.032 4.348 4.350 -0.057 0.000 0.252 322 T C 0.762 175.445 174.700 -0.029 0.000 1.099 322 T CA 0.013 62.093 62.100 -0.032 0.000 1.063 322 T CB -0.476 68.366 68.868 -0.044 0.000 0.948 322 T HN 0.291 nan 8.240 nan 0.000 0.506 323 N N 2.347 121.032 118.700 -0.024 0.000 2.434 323 N HA 0.012 4.718 4.740 -0.057 0.000 0.268 323 N C 0.716 176.198 175.510 -0.046 0.000 1.256 323 N CA 0.036 53.060 53.050 -0.043 0.000 0.914 323 N CB 0.793 39.247 38.487 -0.055 0.000 1.088 323 N HN 0.184 nan 8.380 nan 0.000 0.478 324 K N 2.182 122.552 120.400 -0.051 0.000 2.426 324 K HA 0.106 4.392 4.320 -0.057 0.000 0.193 324 K C -0.180 176.387 176.600 -0.055 0.000 1.028 324 K CA 0.402 56.661 56.287 -0.046 0.000 1.047 324 K CB 0.283 32.758 32.500 -0.041 0.000 0.821 324 K HN 0.506 nan 8.250 nan 0.000 0.513 325 N N 1.472 120.127 118.700 -0.076 0.000 2.757 325 N HA 0.104 4.810 4.740 -0.057 0.000 0.296 325 N C -2.129 173.309 175.510 -0.119 0.000 1.874 325 N CA -1.018 51.979 53.050 -0.089 0.000 0.885 325 N CB 1.432 39.861 38.487 -0.097 0.000 1.242 325 N HN -0.034 nan 8.380 nan 0.000 0.488 326 P HA -0.106 nan 4.420 nan 0.000 0.216 326 P C 1.532 178.747 177.300 -0.141 0.000 1.150 326 P CA 0.825 63.848 63.100 -0.128 0.000 0.837 326 P CB 0.628 32.284 31.700 -0.074 0.000 0.786 327 V N 0.670 120.527 119.914 -0.096 0.000 2.307 327 V HA -0.200 3.886 4.120 -0.057 0.000 0.245 327 V C 2.558 178.596 176.094 -0.094 0.000 1.045 327 V CA 2.118 64.372 62.300 -0.076 0.000 1.024 327 V CB -1.442 30.355 31.823 -0.045 0.000 0.651 327 V HN 0.066 nan 8.190 nan 0.000 0.449 328 E N 0.123 120.260 120.200 -0.106 0.000 2.150 328 E HA -0.138 4.178 4.350 -0.057 0.000 0.193 328 E C 2.291 178.787 176.600 -0.173 0.000 0.985 328 E CA 1.642 57.975 56.400 -0.111 0.000 0.814 328 E CB -0.530 29.104 29.700 -0.110 0.000 0.752 328 E HN 0.575 nan 8.360 nan 0.000 0.466 329 T N 0.666 115.059 114.554 -0.269 0.000 2.737 329 T HA -0.120 4.195 4.350 -0.057 0.000 0.265 329 T C 1.817 176.117 174.700 -0.667 0.000 1.038 329 T CA 0.915 62.713 62.100 -0.502 0.000 1.144 329 T CB -0.239 68.270 68.868 -0.598 0.000 0.866 329 T HN 0.064 nan 8.240 nan 0.000 0.434 330 I N 1.051 121.357 120.570 -0.440 0.000 2.493 330 I HA -0.053 4.083 4.170 -0.057 0.000 0.254 330 I C 2.045 178.147 176.117 -0.024 0.000 1.160 330 I CA 1.347 62.495 61.300 -0.253 0.000 1.445 330 I CB -0.214 37.725 38.000 -0.102 0.000 1.086 330 I HN 0.086 nan 8.210 nan 0.000 0.433 331 K N -0.476 119.908 120.400 -0.027 0.000 2.103 331 K HA -0.140 4.146 4.320 -0.057 0.000 0.204 331 K C 1.986 178.688 176.600 0.170 0.000 1.052 331 K CA 1.364 57.697 56.287 0.077 0.000 0.945 331 K CB -0.355 32.170 32.500 0.042 0.000 0.722 331 K HN 0.257 nan 8.250 nan 0.000 0.443 332 L N 0.783 122.070 121.223 0.106 0.000 2.017 332 L HA -0.101 4.205 4.340 -0.057 0.000 0.208 332 L C 1.836 179.081 176.870 0.626 0.000 1.073 332 L CA 1.616 56.607 54.840 0.252 0.000 0.745 332 L CB -0.556 41.571 42.059 0.112 0.000 0.894 332 L HN 0.129 nan 8.230 nan 0.000 0.432 333 F N -0.254 119.869 119.950 0.289 0.000 2.126 333 F HA -0.275 4.252 4.527 0.000 0.000 0.299 333 F C 2.331 178.456 175.800 0.541 0.000 1.096 333 F CA 0.962 59.229 58.000 0.445 0.000 1.255 333 F CB -0.283 38.825 39.000 0.180 0.000 0.997 333 F HN 0.260 nan 8.300 nan 0.000 0.479 334 D N 0.192 120.918 120.400 0.543 0.000 2.178 334 D HA -0.221 4.384 4.640 -0.057 0.000 0.202 334 D C 1.897 178.475 176.300 0.464 0.000 0.974 334 D CA 0.691 54.932 54.000 0.401 0.000 0.841 334 D CB -0.295 40.654 40.800 0.249 0.000 0.953 334 D HN 0.193 nan 8.370 nan 0.000 0.478 335 F N 0.046 120.193 119.950 0.328 0.000 2.154 335 F HA -0.247 4.241 4.527 -0.065 0.000 0.301 335 F C 1.461 177.373 175.800 0.187 0.000 1.087 335 F CA 1.401 59.518 58.000 0.195 0.000 1.274 335 F CB -0.590 38.461 39.000 0.085 0.000 1.009 335 F HN 0.048 nan 8.300 nan 0.000 0.485 336 Y N -1.561 118.918 120.300 0.298 0.000 2.403 336 Y HA -0.159 4.352 4.550 -0.065 0.000 0.291 336 Y C 1.560 177.438 175.900 -0.036 0.000 1.143 336 Y CA 1.140 59.309 58.100 0.115 0.000 1.257 336 Y CB -0.615 38.025 38.460 0.299 0.000 0.984 336 Y HN 0.025 nan 8.280 nan 0.000 0.550 337 F N -0.709 119.318 119.950 0.128 0.000 2.693 337 F HA 0.308 4.807 4.527 -0.046 0.000 0.303 337 F C 1.444 177.284 175.800 0.067 0.000 1.097 337 F CA -0.469 57.579 58.000 0.080 0.000 1.330 337 F CB -0.354 38.630 39.000 -0.027 0.000 1.067 337 F HN -0.189 nan 8.300 nan 0.000 0.565 338 G N 0.083 108.924 108.800 0.069 0.000 2.502 338 G HA2 0.327 4.252 3.960 -0.057 0.000 0.305 338 G HA3 0.327 4.252 3.960 -0.057 0.000 0.305 338 G C -1.819 173.035 174.900 -0.077 0.000 1.190 338 G CA -1.190 43.914 45.100 0.008 0.000 0.933 338 G HN -0.097 nan 8.290 nan 0.000 0.503 339 P HA -0.122 nan 4.420 nan 0.000 0.214 339 P C 1.809 179.038 177.300 -0.117 0.000 1.163 339 P CA 1.431 64.492 63.100 -0.064 0.000 0.883 339 P CB 0.259 31.944 31.700 -0.025 0.000 0.788 340 K N -0.038 120.279 120.400 -0.139 0.000 2.057 340 K HA -0.063 4.223 4.320 -0.057 0.000 0.207 340 K C 2.155 178.583 176.600 -0.287 0.000 1.049 340 K CA 2.122 58.329 56.287 -0.133 0.000 0.931 340 K CB -1.467 31.021 32.500 -0.020 0.000 0.714 340 K HN 0.083 nan 8.250 nan 0.000 0.440 341 G N 0.405 108.774 108.800 -0.719 0.000 2.418 341 G HA2 -0.286 3.640 3.960 -0.057 0.000 0.217 341 G HA3 -0.286 3.640 3.960 -0.057 0.000 0.217 341 G C 1.710 176.418 174.900 -0.319 0.000 1.158 341 G CA 0.877 45.431 45.100 -0.910 0.000 0.771 341 G HN 0.390 nan 8.290 nan 0.000 0.545 342 R N 0.354 120.725 120.500 -0.215 0.000 2.092 342 R HA -0.030 4.276 4.340 -0.057 0.000 0.231 342 R C 2.386 178.659 176.300 -0.045 0.000 1.119 342 R CA 1.579 57.622 56.100 -0.095 0.000 0.970 342 R CB -0.270 29.954 30.300 -0.127 0.000 0.864 342 R HN 0.522 nan 8.270 nan 0.000 0.440 343 E N 0.310 120.478 120.200 -0.054 0.000 2.072 343 E HA -0.183 4.133 4.350 -0.057 0.000 0.191 343 E C 2.008 178.624 176.600 0.027 0.000 0.985 343 E CA 1.114 57.517 56.400 0.005 0.000 0.801 343 E CB 0.004 29.662 29.700 -0.070 0.000 0.750 343 E HN 0.356 nan 8.360 nan 0.000 0.452 344 L N 0.743 121.978 121.223 0.019 0.000 2.027 344 L HA -0.162 4.144 4.340 -0.057 0.000 0.206 344 L C 2.729 179.583 176.870 -0.027 0.000 1.074 344 L CA 1.421 56.296 54.840 0.059 0.000 0.745 344 L CB -0.558 41.558 42.059 0.095 0.000 0.898 344 L HN 0.211 nan 8.230 nan 0.000 0.433 345 S N -1.035 114.637 115.700 -0.048 0.000 2.500 345 S HA -0.102 4.334 4.470 -0.057 0.000 0.239 345 S C 1.550 175.924 174.600 -0.378 0.000 0.989 345 S CA 0.948 59.030 58.200 -0.196 0.000 0.951 345 S CB -0.312 62.846 63.200 -0.069 0.000 0.759 345 S HN 0.455 nan 8.310 nan 0.000 0.523 346 N N 0.095 118.644 118.700 -0.250 0.000 2.508 346 N HA 0.259 4.965 4.740 -0.057 0.000 0.186 346 N C 0.629 175.766 175.510 -0.621 0.000 1.034 346 N CA 0.781 53.545 53.050 -0.477 0.000 0.885 346 N CB -0.020 38.199 38.487 -0.446 0.000 1.135 346 N HN 0.460 nan 8.380 nan 0.000 0.435 347 F N 0.549 120.282 119.950 -0.361 0.000 2.731 347 F HA 0.327 4.819 4.527 -0.058 0.000 0.298 347 F C 1.731 177.458 175.800 -0.122 0.000 1.106 347 F CA 0.399 58.152 58.000 -0.412 0.000 1.329 347 F CB 0.450 38.750 39.000 -1.167 0.000 1.100 347 F HN 0.086 nan 8.300 nan 0.000 0.592 348 G N 0.281 109.126 108.800 0.076 0.000 2.846 348 G HA2 -0.136 3.790 3.960 -0.057 0.000 0.225 348 G HA3 -0.136 3.790 3.960 -0.057 0.000 0.225 348 G C -1.072 173.997 174.900 0.282 0.000 1.285 348 G CA -0.444 44.734 45.100 0.130 0.000 1.055 348 G HN 0.008 nan 8.290 nan 0.000 0.579 349 V N 3.344 123.430 119.914 0.288 0.000 2.588 349 V HA 0.608 4.694 4.120 -0.057 0.000 0.304 349 V C -2.016 173.965 176.094 -0.189 0.000 1.042 349 V CA -0.994 61.388 62.300 0.137 0.000 0.877 349 V CB 2.198 34.044 31.823 0.039 0.000 0.996 349 V HN 0.701 nan 8.190 nan 0.000 0.425 350 P HA 0.173 nan 4.420 nan 0.000 0.267 350 P C 0.873 177.921 177.300 -0.419 0.000 1.209 350 P CA 1.342 63.909 63.100 -0.888 0.000 0.763 350 P CB 1.028 32.383 31.700 -0.575 0.000 0.816 351 G N 2.225 110.796 108.800 -0.382 0.000 2.217 351 G HA2 -0.300 3.626 3.960 -0.057 0.000 0.246 351 G HA3 -0.300 3.626 3.960 -0.057 0.000 0.246 351 G C 0.337 175.162 174.900 -0.125 0.000 0.990 351 G CA 0.364 45.349 45.100 -0.193 0.000 0.627 351 G HN 0.556 nan 8.290 nan 0.000 0.522 352 L N 0.416 121.565 121.223 -0.124 0.000 2.488 352 L HA 0.423 4.729 4.340 -0.057 0.000 0.186 352 L C 2.703 179.577 176.870 0.006 0.000 1.124 352 L CA 2.968 57.781 54.840 -0.045 0.000 0.838 352 L CB -0.179 41.866 42.059 -0.024 0.000 1.107 352 L HN 0.445 nan 8.230 nan 0.000 0.494 353 T N -2.643 111.955 114.554 0.073 0.000 2.990 353 T HA 0.228 4.544 4.350 -0.057 0.000 0.249 353 T C 0.083 175.001 174.700 0.363 0.000 1.039 353 T CA 0.498 62.728 62.100 0.217 0.000 1.036 353 T CB -0.123 68.922 68.868 0.296 0.000 0.994 353 T HN 0.363 nan 8.240 nan 0.000 0.489 354 Y N -0.643 119.694 120.300 0.062 0.000 2.655 354 Y HA 0.806 5.321 4.550 -0.058 0.000 0.336 354 Y C -2.078 173.784 175.900 -0.064 0.000 1.154 354 Y CA -1.834 56.257 58.100 -0.016 0.000 1.055 354 Y CB 0.926 39.279 38.460 -0.180 0.000 1.295 354 Y HN -0.136 nan 8.280 nan 0.000 0.465 355 D N 1.423 121.784 120.400 -0.066 0.000 2.732 355 D HA 0.360 4.965 4.640 -0.057 0.000 0.229 355 D C -0.974 175.298 176.300 -0.045 0.000 1.152 355 D CA -0.334 53.570 54.000 -0.160 0.000 0.854 355 D CB 3.043 43.791 40.800 -0.087 0.000 1.590 355 D HN 0.447 nan 8.370 nan 0.000 0.468 356 I N 1.627 122.151 120.570 -0.076 0.000 2.337 356 I HA 0.151 4.287 4.170 -0.057 0.000 0.291 356 I C 0.307 176.396 176.117 -0.047 0.000 1.046 356 I CA 0.073 61.347 61.300 -0.043 0.000 1.324 356 I CB 0.115 38.089 38.000 -0.043 0.000 1.409 356 I HN 0.081 nan 8.210 nan 0.000 0.494 357 K N 5.863 126.236 120.400 -0.044 0.000 2.502 357 K HA 0.356 4.642 4.320 -0.057 0.000 0.254 357 K C -0.142 176.438 176.600 -0.034 0.000 0.947 357 K CA -0.537 55.730 56.287 -0.034 0.000 0.834 357 K CB 1.172 33.658 32.500 -0.024 0.000 1.112 357 K HN 0.508 nan 8.250 nan 0.000 0.427 358 N N 1.792 120.475 118.700 -0.028 0.000 2.754 358 N HA -0.235 4.471 4.740 -0.057 0.000 0.248 358 N C 0.481 175.972 175.510 -0.032 0.000 1.093 358 N CA 0.232 53.266 53.050 -0.025 0.000 0.699 358 N CB -0.678 37.797 38.487 -0.020 0.000 1.016 358 N HN 1.096 nan 8.380 nan 0.000 0.552 359 G N -0.620 108.158 108.800 -0.037 0.000 2.189 359 G HA2 -0.370 3.556 3.960 -0.057 0.000 0.267 359 G HA3 -0.370 3.556 3.960 -0.057 0.000 0.267 359 G C -0.037 174.824 174.900 -0.064 0.000 0.975 359 G CA 1.132 46.207 45.100 -0.042 0.000 0.644 359 G HN 0.479 nan 8.290 nan 0.000 0.537 360 K N 1.219 121.573 120.400 -0.077 0.000 2.270 360 K HA 0.498 4.784 4.320 -0.057 0.000 0.255 360 K C -2.621 173.870 176.600 -0.182 0.000 0.936 360 K CA -2.145 54.067 56.287 -0.126 0.000 0.809 360 K CB 2.745 35.188 32.500 -0.095 0.000 1.131 360 K HN -0.005 nan 8.250 nan 0.000 0.427 361 P HA 0.057 nan 4.420 nan 0.000 0.276 361 P C -0.751 176.261 177.300 -0.480 0.000 1.243 361 P CA -0.233 62.545 63.100 -0.537 0.000 0.768 361 P CB 0.768 31.610 31.700 -1.430 0.000 0.856 362 V N 5.705 125.509 119.914 -0.183 0.000 2.483 362 V HA 0.195 4.281 4.120 -0.057 0.000 0.297 362 V C -0.086 176.045 176.094 0.063 0.000 1.027 362 V CA -0.816 61.447 62.300 -0.061 0.000 0.855 362 V CB 0.851 32.673 31.823 -0.001 0.000 0.995 362 V HN 0.376 nan 8.190 nan 0.000 0.424 363 Y N 3.156 123.557 120.300 0.167 0.000 2.702 363 Y HA 0.118 4.634 4.550 -0.057 0.000 0.336 363 Y C 1.175 177.134 175.900 0.097 0.000 1.235 363 Y CA 0.201 58.407 58.100 0.177 0.000 1.492 363 Y CB 0.406 38.963 38.460 0.162 0.000 1.308 363 Y HN 0.517 nan 8.280 nan 0.000 0.589 364 K N 2.201 122.766 120.400 0.276 0.000 2.219 364 K HA -0.030 4.255 4.320 -0.057 0.000 0.258 364 K C 0.573 177.229 176.600 0.093 0.000 1.008 364 K CA -0.355 56.011 56.287 0.131 0.000 0.928 364 K CB 0.470 33.021 32.500 0.084 0.000 0.983 364 K HN 0.652 nan 8.250 nan 0.000 0.484 365 D N 0.808 121.238 120.400 0.050 0.000 2.178 365 D HA -0.141 4.465 4.640 -0.057 0.000 0.201 365 D C 1.789 178.084 176.300 -0.008 0.000 0.980 365 D CA 1.754 55.768 54.000 0.023 0.000 0.842 365 D CB -0.169 40.639 40.800 0.013 0.000 0.948 365 D HN 0.715 nan 8.370 nan 0.000 0.472 366 T N -0.969 113.578 114.554 -0.011 0.000 2.803 366 T HA -0.111 4.205 4.350 -0.057 0.000 0.269 366 T C 2.228 176.885 174.700 -0.071 0.000 1.052 366 T CA 0.868 62.946 62.100 -0.036 0.000 1.136 366 T CB -0.637 68.213 68.868 -0.029 0.000 0.864 366 T HN -0.034 nan 8.240 nan 0.000 0.467 367 V N 1.544 121.415 119.914 -0.071 0.000 2.323 367 V HA 0.040 4.126 4.120 -0.057 0.000 0.244 367 V C 2.749 178.709 176.094 -0.223 0.000 1.041 367 V CA 1.299 63.499 62.300 -0.165 0.000 1.025 367 V CB -0.651 31.070 31.823 -0.170 0.000 0.656 367 V HN 0.442 nan 8.190 nan 0.000 0.451 368 L N -0.406 120.732 121.223 -0.142 0.000 2.191 368 L HA -0.144 4.161 4.340 -0.057 0.000 0.212 368 L C 2.207 179.017 176.870 -0.101 0.000 1.103 368 L CA 1.492 56.262 54.840 -0.116 0.000 0.769 368 L CB -0.508 41.546 42.059 -0.008 0.000 0.908 368 L HN 0.305 nan 8.230 nan 0.000 0.438 369 K N 0.051 120.398 120.400 -0.088 0.000 2.404 369 K HA 0.224 4.510 4.320 -0.057 0.000 0.194 369 K C 0.799 177.333 176.600 -0.109 0.000 1.023 369 K CA -0.158 56.081 56.287 -0.080 0.000 1.094 369 K CB 0.338 32.806 32.500 -0.053 0.000 0.841 369 K HN 0.162 nan 8.250 nan 0.000 0.523 370 A N 0.935 123.667 122.820 -0.146 0.000 2.425 370 A HA 0.306 4.592 4.320 -0.057 0.000 0.242 370 A C 1.304 178.775 177.584 -0.189 0.000 1.077 370 A CA 0.447 52.387 52.037 -0.163 0.000 0.781 370 A CB 0.386 19.267 19.000 -0.197 0.000 1.020 370 A HN 0.300 nan 8.150 nan 0.000 0.494 371 A N 0.922 123.638 122.820 -0.174 0.000 2.014 371 A HA 0.102 4.387 4.320 -0.057 0.000 0.218 371 A C 0.982 178.405 177.584 -0.268 0.000 1.163 371 A CA 0.955 52.871 52.037 -0.200 0.000 0.652 371 A CB -0.270 18.644 19.000 -0.144 0.000 0.808 371 A HN 0.817 nan 8.150 nan 0.000 0.449 372 Q N 0.421 120.073 119.800 -0.247 0.000 2.288 372 Q HA 0.413 4.718 4.340 -0.057 0.000 0.254 372 Q C -2.587 173.183 176.000 -0.383 0.000 0.932 372 Q CA -2.041 53.598 55.803 -0.273 0.000 0.902 372 Q CB 0.111 28.718 28.738 -0.217 0.000 1.203 372 Q HN 0.159 nan 8.270 nan 0.000 0.415 373 P HA -0.113 nan 4.420 nan 0.000 0.265 373 P C 0.344 177.144 177.300 -0.833 0.000 1.187 373 P CA 0.091 62.855 63.100 -0.559 0.000 0.766 373 P CB 0.637 32.115 31.700 -0.370 0.000 0.820 374 V N 2.365 121.455 119.914 -1.375 0.000 2.469 374 V HA -0.266 3.820 4.120 -0.057 0.000 0.251 374 V C 2.072 177.485 176.094 -1.135 0.000 1.064 374 V CA 2.344 63.781 62.300 -1.438 0.000 1.066 374 V CB -1.239 29.296 31.823 -2.147 0.000 0.667 374 V HN 0.677 nan 8.190 nan 0.000 0.461 375 N N 0.631 118.645 118.700 -1.143 0.000 2.244 375 N HA -0.176 4.530 4.740 -0.057 0.000 0.183 375 N C 1.452 176.171 175.510 -1.319 0.000 1.016 375 N CA 1.611 54.183 53.050 -0.796 0.000 0.866 375 N CB -0.901 37.383 38.487 -0.338 0.000 0.980 375 N HN 0.440 nan 8.380 nan 0.000 0.430 376 N N 0.893 119.013 118.700 -0.968 0.000 2.142 376 N HA -0.095 4.611 4.740 -0.057 0.000 0.186 376 N C 1.591 176.741 175.510 -0.601 0.000 1.023 376 N CA 0.935 53.542 53.050 -0.739 0.000 0.852 376 N CB -0.137 38.164 38.487 -0.309 0.000 0.998 376 N HN 0.537 nan 8.380 nan 0.000 0.424 377 Q N -0.213 119.251 119.800 -0.561 0.000 2.124 377 Q HA -0.023 4.283 4.340 -0.057 0.000 0.202 377 Q C 1.925 177.672 176.000 -0.422 0.000 0.977 377 Q CA 0.918 56.465 55.803 -0.427 0.000 0.850 377 Q CB 0.016 28.498 28.738 -0.427 0.000 0.901 377 Q HN 0.328 nan 8.270 nan 0.000 0.429 378 M N -0.682 118.601 119.600 -0.529 0.000 2.132 378 M HA -0.132 4.313 4.480 -0.057 0.000 0.263 378 M C 1.896 177.919 176.300 -0.463 0.000 1.065 378 M CA 1.554 56.580 55.300 -0.456 0.000 1.122 378 M CB -1.027 31.294 32.600 -0.465 0.000 1.365 378 M HN 0.304 nan 8.290 nan 0.000 0.411 379 Y N 0.818 120.799 120.300 -0.532 0.000 2.151 379 Y HA -0.290 4.226 4.550 -0.057 0.000 0.284 379 Y C 2.176 177.670 175.900 -0.676 0.000 1.166 379 Y CA 0.433 58.132 58.100 -0.668 0.000 1.163 379 Y CB -0.584 37.376 38.460 -0.834 0.000 0.974 379 Y HN 0.281 nan 8.280 nan 0.000 0.511 380 D N 0.635 120.828 120.400 -0.346 0.000 2.265 380 D HA -0.142 4.464 4.640 -0.057 0.000 0.208 380 D C 1.495 177.678 176.300 -0.195 0.000 0.977 380 D CA 1.471 55.347 54.000 -0.206 0.000 0.871 380 D CB -0.225 40.484 40.800 -0.153 0.000 0.925 380 D HN 0.629 nan 8.370 nan 0.000 0.485 381 I N -5.460 114.841 120.570 -0.448 0.000 4.081 381 I HA 0.445 4.581 4.170 -0.057 0.000 0.333 381 I C 1.032 176.543 176.117 -1.011 0.000 1.413 381 I CA 0.049 61.066 61.300 -0.471 0.000 1.110 381 I CB 0.653 38.514 38.000 -0.233 0.000 1.082 381 I HN -0.052 nan 8.210 nan 0.000 0.402 382 G N 1.493 109.231 108.800 -1.769 0.000 2.131 382 G HA2 -0.077 3.849 3.960 -0.057 0.000 0.223 382 G HA3 -0.077 3.849 3.960 -0.057 0.000 0.223 382 G C 0.139 174.419 174.900 -1.034 0.000 0.990 382 G CA -0.082 43.804 45.100 -2.024 0.000 0.671 382 G HN 0.916 nan 8.290 nan 0.000 0.521 383 A N -0.749 121.613 122.820 -0.763 0.000 2.322 383 A HA 0.781 5.067 4.320 -0.057 0.000 0.327 383 A C 1.071 178.296 177.584 -0.599 0.000 1.134 383 A CA 0.661 52.332 52.037 -0.609 0.000 0.831 383 A CB 0.656 19.393 19.000 -0.437 0.000 1.288 383 A HN 1.095 nan 8.150 nan 0.000 0.472 384 Q N -1.361 118.006 119.800 -0.722 0.000 2.481 384 Q HA -0.205 4.101 4.340 -0.057 0.000 0.272 384 Q C -0.091 175.619 176.000 -0.483 0.000 1.157 384 Q CA 1.539 57.020 55.803 -0.537 0.000 0.935 384 Q CB -2.201 26.363 28.738 -0.290 0.000 1.338 384 Q HN 0.909 nan 8.270 nan 0.000 0.494 385 I N -2.686 117.393 120.570 -0.818 0.000 2.488 385 I HA 0.455 4.591 4.170 -0.057 0.000 0.299 385 I C -1.555 174.068 176.117 -0.824 0.000 0.984 385 I CA -2.638 58.167 61.300 -0.825 0.000 1.250 385 I CB 1.301 38.755 38.000 -0.910 0.000 1.389 385 I HN -0.249 nan 8.210 nan 0.000 0.488 386 P HA 0.107 nan 4.420 nan 0.000 0.246 386 P C -0.013 177.065 177.300 -0.371 0.000 1.675 386 P CA 0.173 62.995 63.100 -0.463 0.000 0.908 386 P CB -0.642 30.921 31.700 -0.228 0.000 1.890 387 I N -3.184 117.043 120.570 -0.572 0.000 3.842 387 I HA 0.691 4.827 4.170 -0.057 0.000 0.273 387 I C 0.570 176.194 176.117 -0.822 0.000 1.348 387 I CA -1.403 59.280 61.300 -1.028 0.000 0.948 387 I CB 0.352 37.275 38.000 -1.794 0.000 1.534 387 I HN -0.137 nan 8.210 nan 0.000 0.656 388 G N 1.542 109.453 108.800 -1.481 0.000 2.444 388 G HA2 0.480 4.406 3.960 -0.057 0.000 0.303 388 G HA3 0.480 4.406 3.960 -0.057 0.000 0.303 388 G C -0.898 173.927 174.900 -0.125 0.000 1.032 388 G CA -0.232 44.608 45.100 -0.433 0.000 1.137 388 G HN 0.676 nan 8.290 nan 0.000 0.430 389 F N 1.179 120.971 119.950 -0.262 0.000 2.713 389 F HA 0.707 5.197 4.527 -0.061 0.000 0.311 389 F C -2.091 173.488 175.800 -0.369 0.000 1.141 389 F CA -2.254 55.491 58.000 -0.426 0.000 0.939 389 F CB 1.407 40.183 39.000 -0.373 0.000 1.325 389 F HN 0.299 nan 8.300 nan 0.000 0.453 390 W N 5.038 125.710 121.300 -1.046 0.000 2.278 390 W HA 0.447 5.074 4.660 -0.055 0.000 0.317 390 W C -0.462 175.696 176.519 -0.603 0.000 1.030 390 W CA -1.240 55.576 57.345 -0.882 0.000 1.334 390 W CB 1.185 30.123 29.460 -0.870 0.000 1.215 390 W HN 0.891 nan 8.180 nan 0.000 0.405 391 Q N 3.231 122.814 119.800 -0.362 0.000 2.395 391 Q HA -0.007 4.299 4.340 -0.057 0.000 0.271 391 Q C -0.703 175.217 176.000 -0.134 0.000 1.026 391 Q CA 0.746 56.450 55.803 -0.166 0.000 0.900 391 Q CB 0.763 29.515 28.738 0.022 0.000 1.266 391 Q HN 0.362 nan 8.270 nan 0.000 0.430 392 D N 2.418 122.782 120.400 -0.059 0.000 2.471 392 D HA 0.035 4.641 4.640 -0.057 0.000 0.245 392 D C -0.296 176.089 176.300 0.142 0.000 1.116 392 D CA -0.383 53.582 54.000 -0.057 0.000 0.853 392 D CB 0.592 41.353 40.800 -0.066 0.000 1.123 392 D HN 0.681 nan 8.370 nan 0.000 0.540 393 Y N 3.252 123.580 120.300 0.046 0.000 2.384 393 Y HA -0.204 4.311 4.550 -0.058 0.000 0.289 393 Y C 1.825 177.730 175.900 0.007 0.000 1.152 393 Y CA 1.765 59.894 58.100 0.048 0.000 1.258 393 Y CB 0.384 38.854 38.460 0.017 0.000 0.979 393 Y HN 0.461 nan 8.280 nan 0.000 0.549 394 E N -0.148 120.096 120.200 0.073 0.000 2.204 394 E HA -0.290 4.025 4.350 -0.057 0.000 0.195 394 E C 1.909 178.536 176.600 0.045 0.000 0.990 394 E CA 1.762 58.203 56.400 0.069 0.000 0.821 394 E CB -0.838 28.970 29.700 0.180 0.000 0.750 394 E HN 0.739 nan 8.360 nan 0.000 0.477 395 Y N 0.121 120.317 120.300 -0.174 0.000 2.242 395 Y HA -0.028 4.489 4.550 -0.055 0.000 0.291 395 Y C 2.097 177.998 175.900 0.002 0.000 1.137 395 Y CA 1.855 59.749 58.100 -0.344 0.000 1.181 395 Y CB -0.454 37.472 38.460 -0.891 0.000 0.989 395 Y HN 0.130 nan 8.280 nan 0.000 0.527 396 E N 0.545 120.018 120.200 -1.212 0.000 2.112 396 E HA -0.163 4.153 4.350 -0.057 0.000 0.190 396 E C 2.469 178.290 176.600 -1.298 0.000 0.979 396 E CA 0.462 55.874 56.400 -1.646 0.000 0.814 396 E CB -0.182 28.619 29.700 -1.499 0.000 0.762 396 E HN 0.501 nan 8.360 nan 0.000 0.460 397 R N 0.543 120.466 120.500 -0.962 0.000 2.105 397 R HA -0.200 4.106 4.340 -0.057 0.000 0.239 397 R C 2.180 178.313 176.300 -0.279 0.000 1.135 397 R CA 1.876 57.665 56.100 -0.519 0.000 0.967 397 R CB -0.061 30.106 30.300 -0.221 0.000 0.861 397 R HN 0.300 nan 8.270 nan 0.000 0.442 398 Q N -0.608 119.115 119.800 -0.128 0.000 2.297 398 Q HA -0.164 4.142 4.340 -0.057 0.000 0.208 398 Q C 0.875 176.952 176.000 0.128 0.000 0.981 398 Q CA 1.402 57.261 55.803 0.094 0.000 0.876 398 Q CB -0.013 28.929 28.738 0.341 0.000 0.921 398 Q HN 0.652 nan 8.270 nan 0.000 0.446 399 W N -1.027 120.185 121.300 -0.148 0.000 2.599 399 W HA 0.388 5.013 4.660 -0.058 0.000 0.396 399 W C -0.855 175.583 176.519 -0.135 0.000 0.944 399 W CA -0.555 56.693 57.345 -0.162 0.000 2.042 399 W CB -0.346 28.965 29.460 -0.247 0.000 1.184 399 W HN -0.302 nan 8.180 nan 0.000 0.604 400 T N 4.064 118.439 114.554 -0.298 0.000 2.811 400 T HA 0.082 4.398 4.350 -0.057 0.000 0.309 400 T C 0.549 175.209 174.700 -0.067 0.000 1.005 400 T CA -0.187 61.764 62.100 -0.249 0.000 0.955 400 T CB 0.230 68.917 68.868 -0.302 0.000 0.970 400 T HN 0.150 nan 8.240 nan 0.000 0.496 401 N N 2.313 121.018 118.700 0.007 0.000 2.317 401 N HA 0.088 4.794 4.740 -0.057 0.000 0.245 401 N C 0.624 176.158 175.510 0.040 0.000 1.294 401 N CA -0.441 52.630 53.050 0.035 0.000 0.924 401 N CB 0.436 38.958 38.487 0.058 0.000 1.186 401 N HN 0.137 nan 8.380 nan 0.000 0.495 402 D N -0.587 119.838 120.400 0.042 0.000 2.149 402 D HA -0.117 4.489 4.640 -0.057 0.000 0.198 402 D C 1.755 178.088 176.300 0.055 0.000 0.990 402 D CA 0.944 54.967 54.000 0.038 0.000 0.839 402 D CB -0.353 40.468 40.800 0.035 0.000 0.948 402 D HN 0.331 nan 8.370 nan 0.000 0.460 403 V N 1.213 121.179 119.914 0.087 0.000 2.295 403 V HA -0.246 3.840 4.120 -0.057 0.000 0.246 403 V C 2.495 178.684 176.094 0.157 0.000 1.049 403 V CA 1.869 64.242 62.300 0.123 0.000 1.024 403 V CB -0.773 31.151 31.823 0.169 0.000 0.648 403 V HN 0.206 nan 8.190 nan 0.000 0.447 404 A N -0.359 122.574 122.820 0.188 0.000 1.873 404 A HA -0.129 4.157 4.320 -0.057 0.000 0.215 404 A C 2.215 179.820 177.584 0.036 0.000 1.186 404 A CA 1.676 53.854 52.037 0.234 0.000 0.616 404 A CB -0.541 18.587 19.000 0.213 0.000 0.823 404 A HN 0.485 nan 8.150 nan 0.000 0.442 405 L N -0.655 120.571 121.223 0.004 0.000 2.012 405 L HA -0.292 4.013 4.340 -0.057 0.000 0.210 405 L C 2.914 179.737 176.870 -0.077 0.000 1.073 405 L CA 1.826 56.637 54.840 -0.048 0.000 0.748 405 L CB -0.647 41.402 42.059 -0.017 0.000 0.891 405 L HN 0.505 nan 8.230 nan 0.000 0.431 406 Q N -0.538 119.243 119.800 -0.032 0.000 2.167 406 Q HA -0.120 4.186 4.340 -0.057 0.000 0.202 406 Q C 2.305 178.276 176.000 -0.047 0.000 0.970 406 Q CA 1.264 57.053 55.803 -0.024 0.000 0.855 406 Q CB -0.353 28.393 28.738 0.013 0.000 0.911 406 Q HN 0.619 nan 8.270 nan 0.000 0.438 407 G N 1.172 109.921 108.800 -0.085 0.000 2.404 407 G HA2 -0.198 3.728 3.960 -0.057 0.000 0.215 407 G HA3 -0.198 3.728 3.960 -0.057 0.000 0.215 407 G C 1.430 176.031 174.900 -0.498 0.000 1.174 407 G CA 0.438 45.459 45.100 -0.133 0.000 0.780 407 G HN 0.194 nan 8.290 nan 0.000 0.537 408 I N 1.138 121.222 120.570 -0.810 0.000 2.163 408 I HA -0.163 3.973 4.170 -0.057 0.000 0.243 408 I C 2.301 178.239 176.117 -0.299 0.000 1.085 408 I CA 1.321 62.138 61.300 -0.804 0.000 1.347 408 I CB -0.169 37.511 38.000 -0.534 0.000 1.044 408 I HN 0.052 nan 8.210 nan 0.000 0.408 409 D N 0.330 120.624 120.400 -0.177 0.000 2.117 409 D HA -0.225 4.381 4.640 -0.057 0.000 0.197 409 D C 2.100 178.382 176.300 -0.032 0.000 0.987 409 D CA 1.293 55.243 54.000 -0.084 0.000 0.829 409 D CB -0.243 40.523 40.800 -0.058 0.000 0.961 409 D HN 0.331 nan 8.370 nan 0.000 0.460 410 M N -0.602 119.013 119.600 0.024 0.000 2.086 410 M HA -0.232 4.214 4.480 -0.057 0.000 0.261 410 M C 1.888 178.252 176.300 0.106 0.000 1.067 410 M CA 1.399 56.757 55.300 0.097 0.000 1.116 410 M CB -0.079 32.650 32.600 0.215 0.000 1.348 410 M HN -0.048 nan 8.290 nan 0.000 0.407 411 Y N 0.559 120.854 120.300 -0.008 0.000 2.181 411 Y HA -0.162 4.354 4.550 -0.057 0.000 0.288 411 Y C 2.113 177.946 175.900 -0.111 0.000 1.146 411 Y CA 1.592 59.726 58.100 0.057 0.000 1.164 411 Y CB -0.556 38.028 38.460 0.207 0.000 0.982 411 Y HN 0.254 nan 8.280 nan 0.000 0.515 412 I N -0.263 120.329 120.570 0.037 0.000 2.202 412 I HA -0.312 3.824 4.170 -0.057 0.000 0.242 412 I C 2.514 178.574 176.117 -0.093 0.000 1.091 412 I CA 1.500 62.781 61.300 -0.032 0.000 1.368 412 I CB -0.352 37.619 38.000 -0.048 0.000 1.058 412 I HN 0.095 nan 8.210 nan 0.000 0.410 413 K N 1.058 121.394 120.400 -0.106 0.000 2.057 413 K HA -0.176 4.110 4.320 -0.057 0.000 0.207 413 K C 1.462 177.944 176.600 -0.197 0.000 1.049 413 K CA 1.655 57.869 56.287 -0.121 0.000 0.931 413 K CB 0.013 32.460 32.500 -0.089 0.000 0.714 413 K HN 0.259 nan 8.250 nan 0.000 0.440 414 N N 1.255 119.734 118.700 -0.368 0.000 2.398 414 N HA -0.007 4.699 4.740 -0.057 0.000 0.188 414 N C -0.694 174.464 175.510 -0.586 0.000 1.122 414 N CA 0.363 53.078 53.050 -0.559 0.000 0.866 414 N CB 0.386 38.321 38.487 -0.920 0.000 0.970 414 N HN 0.167 nan 8.380 nan 0.000 0.462 415 K N 0.079 120.245 120.400 -0.389 0.000 3.278 415 K HA -0.225 4.061 4.320 -0.057 0.000 0.270 415 K C -0.071 176.463 176.600 -0.110 0.000 0.955 415 K CA 0.326 56.500 56.287 -0.189 0.000 0.723 415 K CB -1.977 30.464 32.500 -0.098 0.000 1.382 415 K HN 0.453 nan 8.250 nan 0.000 0.461 416 Y N -0.431 119.855 120.300 -0.023 0.000 2.373 416 Y HA -0.063 4.452 4.550 -0.057 0.000 0.293 416 Y C 1.486 177.424 175.900 0.063 0.000 1.129 416 Y CA -0.179 57.912 58.100 -0.016 0.000 1.226 416 Y CB 0.432 38.775 38.460 -0.195 0.000 1.000 416 Y HN 0.016 nan 8.280 nan 0.000 0.549 417 V N 3.568 123.616 119.914 0.222 0.000 2.493 417 V HA -0.117 3.969 4.120 -0.057 0.000 0.292 417 V C 0.326 176.469 176.094 0.082 0.000 1.016 417 V CA -0.159 62.245 62.300 0.173 0.000 1.097 417 V CB -0.197 31.720 31.823 0.157 0.000 0.947 417 V HN 0.183 nan 8.190 nan 0.000 0.479 418 L N 7.224 128.465 121.223 0.029 0.000 2.452 418 L HA 0.295 4.601 4.340 -0.057 0.000 0.267 418 L C -1.992 174.868 176.870 -0.016 0.000 1.188 418 L CA -1.624 53.176 54.840 -0.066 0.000 0.821 418 L CB 0.198 42.123 42.059 -0.222 0.000 1.102 418 L HN 0.422 nan 8.230 nan 0.000 0.470 419 P HA 0.008 nan 4.420 nan 0.000 0.265 419 P C -0.959 176.377 177.300 0.060 0.000 1.193 419 P CA -0.038 63.080 63.100 0.030 0.000 0.765 419 P CB 0.422 32.140 31.700 0.031 0.000 0.823 420 Q N 2.059 121.912 119.800 0.088 0.000 2.227 420 Q HA 0.306 4.612 4.340 -0.057 0.000 0.245 420 Q C -0.409 175.715 176.000 0.207 0.000 0.926 420 Q CA -0.579 55.304 55.803 0.134 0.000 0.895 420 Q CB 0.966 29.768 28.738 0.106 0.000 1.230 420 Q HN 0.470 nan 8.270 nan 0.000 0.450 421 F N 1.790 121.802 119.950 0.104 0.000 2.472 421 F HA 0.038 4.531 4.527 -0.056 0.000 0.364 421 F C 1.056 176.935 175.800 0.132 0.000 1.090 421 F CA -0.111 57.966 58.000 0.128 0.000 1.188 421 F CB 0.817 39.921 39.000 0.174 0.000 1.105 421 F HN 0.506 nan 8.300 nan 0.000 0.536 422 T N 2.614 116.918 114.554 -0.417 0.000 3.186 422 T HA 0.484 4.800 4.350 -0.057 0.000 0.257 422 T C 0.733 175.085 174.700 -0.580 0.000 1.029 422 T CA 0.100 61.989 62.100 -0.352 0.000 0.916 422 T CB -0.641 68.159 68.868 -0.113 0.000 1.041 422 T HN 1.213 nan 8.240 nan 0.000 0.562 423 G N 1.016 108.944 108.800 -1.452 0.000 2.829 423 G HA2 0.068 3.993 3.960 -0.057 0.000 0.628 423 G HA3 0.068 3.993 3.960 -0.057 0.000 0.628 423 G C -0.461 174.238 174.900 -0.335 0.000 1.412 423 G CA -0.408 44.156 45.100 -0.894 0.000 0.864 423 G HN 1.469 nan 8.290 nan 0.000 0.544 424 V N -2.901 116.983 119.914 -0.050 0.000 3.141 424 V HA 0.870 4.956 4.120 -0.057 0.000 0.312 424 V C 0.040 176.123 176.094 -0.017 0.000 1.157 424 V CA -1.135 61.199 62.300 0.057 0.000 1.041 424 V CB 2.201 34.128 31.823 0.174 0.000 1.071 424 V HN 0.947 nan 8.190 nan 0.000 0.441 425 N N 1.624 120.309 118.700 -0.024 0.000 2.546 425 N HA 0.614 5.320 4.740 -0.057 0.000 0.238 425 N C -0.886 174.598 175.510 -0.044 0.000 0.984 425 N CA -0.496 52.525 53.050 -0.048 0.000 0.935 425 N CB 1.222 39.671 38.487 -0.064 0.000 1.122 425 N HN 0.591 nan 8.380 nan 0.000 0.510 426 L N 1.460 122.648 121.223 -0.059 0.000 2.375 426 L HA 0.349 4.655 4.340 -0.057 0.000 0.271 426 L C 1.415 178.267 176.870 -0.030 0.000 1.107 426 L CA -0.652 54.157 54.840 -0.052 0.000 0.806 426 L CB 0.738 42.743 42.059 -0.091 0.000 1.146 426 L HN 0.506 nan 8.230 nan 0.000 0.447 427 T N -1.292 113.253 114.554 -0.016 0.000 2.732 427 T HA 0.184 4.500 4.350 -0.057 0.000 0.287 427 T C 1.256 175.960 174.700 0.008 0.000 0.993 427 T CA -0.837 61.260 62.100 -0.004 0.000 0.966 427 T CB 1.115 69.982 68.868 -0.001 0.000 1.047 427 T HN 0.250 nan 8.240 nan 0.000 0.527 428 V N 1.201 121.125 119.914 0.017 0.000 2.358 428 V HA -0.096 3.989 4.120 -0.057 0.000 0.246 428 V C 2.786 178.898 176.094 0.030 0.000 1.047 428 V CA 2.017 64.334 62.300 0.029 0.000 1.035 428 V CB -1.156 30.686 31.823 0.032 0.000 0.658 428 V HN 0.838 nan 8.190 nan 0.000 0.452 429 E N 0.246 120.462 120.200 0.026 0.000 2.072 429 E HA -0.184 4.132 4.350 -0.057 0.000 0.191 429 E C 2.192 178.818 176.600 0.042 0.000 0.985 429 E CA 1.251 57.670 56.400 0.031 0.000 0.801 429 E CB -0.258 29.457 29.700 0.026 0.000 0.750 429 E HN 0.669 nan 8.360 nan 0.000 0.452 430 E N 0.089 120.310 120.200 0.035 0.000 2.077 430 E HA -0.194 4.122 4.350 -0.057 0.000 0.193 430 E C 2.111 178.754 176.600 0.071 0.000 0.989 430 E CA 0.942 57.368 56.400 0.043 0.000 0.800 430 E CB -0.055 29.655 29.700 0.016 0.000 0.746 430 E HN -0.038 nan 8.360 nan 0.000 0.452 431 R N 1.646 122.175 120.500 0.049 0.000 2.120 431 R HA -0.151 4.155 4.340 -0.057 0.000 0.234 431 R C 1.692 178.066 176.300 0.124 0.000 1.123 431 R CA 1.496 57.638 56.100 0.069 0.000 0.975 431 R CB -0.091 30.227 30.300 0.030 0.000 0.866 431 R HN 0.206 nan 8.270 nan 0.000 0.446 432 E N -0.183 120.065 120.200 0.080 0.000 2.085 432 E HA -0.185 4.131 4.350 -0.057 0.000 0.194 432 E C 1.749 178.385 176.600 0.061 0.000 0.994 432 E CA 1.204 57.637 56.400 0.054 0.000 0.801 432 E CB -0.111 29.608 29.700 0.031 0.000 0.743 432 E HN 0.286 nan 8.360 nan 0.000 0.453 433 I N 0.350 120.988 120.570 0.114 0.000 2.252 433 I HA -0.234 3.902 4.170 -0.057 0.000 0.245 433 I C 2.307 178.565 176.117 0.235 0.000 1.102 433 I CA 1.230 62.637 61.300 0.179 0.000 1.385 433 I CB -1.040 37.088 38.000 0.214 0.000 1.064 433 I HN 0.157 nan 8.210 nan 0.000 0.414 434 Y N 2.438 122.800 120.300 0.104 0.000 2.097 434 Y HA -0.276 4.240 4.550 -0.056 0.000 0.282 434 Y C 2.320 178.325 175.900 0.176 0.000 1.152 434 Y CA 1.943 60.128 58.100 0.141 0.000 1.136 434 Y CB -0.264 38.239 38.460 0.072 0.000 0.975 434 Y HN 0.203 nan 8.280 nan 0.000 0.498 435 D N -0.023 120.569 120.400 0.321 0.000 2.264 435 D HA -0.152 4.454 4.640 -0.057 0.000 0.208 435 D C 1.961 178.252 176.300 -0.014 0.000 0.966 435 D CA 1.116 55.212 54.000 0.159 0.000 0.864 435 D CB -0.178 40.685 40.800 0.105 0.000 0.933 435 D HN 0.435 nan 8.370 nan 0.000 0.499 436 K N -0.415 119.925 120.400 -0.100 0.000 2.076 436 K HA -0.109 4.177 4.320 -0.057 0.000 0.204 436 K C 1.429 177.797 176.600 -0.387 0.000 1.051 436 K CA 0.938 57.025 56.287 -0.333 0.000 0.949 436 K CB 0.173 32.317 32.500 -0.593 0.000 0.726 436 K HN 0.179 nan 8.250 nan 0.000 0.443 437 Y N -1.965 118.355 120.300 0.034 0.000 2.559 437 Y HA 0.006 4.523 4.550 -0.056 0.000 0.279 437 Y C 2.122 178.062 175.900 0.067 0.000 1.117 437 Y CA -0.397 57.727 58.100 0.039 0.000 1.263 437 Y CB -0.329 38.167 38.460 0.060 0.000 1.230 437 Y HN 0.159 nan 8.280 nan 0.000 0.528 438 W N 3.293 124.552 121.300 -0.067 0.000 2.317 438 W HA -0.200 4.425 4.660 -0.059 0.000 0.318 438 W C -1.166 175.268 176.519 -0.142 0.000 1.227 438 W CA 1.662 58.890 57.345 -0.195 0.000 1.269 438 W CB -1.227 27.853 29.460 -0.633 0.000 1.155 438 W HN 0.068 nan 8.180 nan 0.000 0.484 439 P HA -0.228 nan 4.420 nan 0.000 0.217 439 P C 1.053 178.159 177.300 -0.324 0.000 1.162 439 P CA 2.689 65.595 63.100 -0.323 0.000 0.901 439 P CB -0.385 31.229 31.700 -0.144 0.000 0.793 440 D N -1.235 119.053 120.400 -0.187 0.000 2.178 440 D HA -0.075 4.531 4.640 -0.057 0.000 0.202 440 D C 1.992 178.196 176.300 -0.160 0.000 0.974 440 D CA 0.879 54.795 54.000 -0.139 0.000 0.841 440 D CB -0.566 40.196 40.800 -0.063 0.000 0.953 440 D HN 0.030 nan 8.370 nan 0.000 0.478 441 V N 1.153 120.950 119.914 -0.194 0.000 2.358 441 V HA -0.209 3.877 4.120 -0.057 0.000 0.246 441 V C 2.500 178.334 176.094 -0.434 0.000 1.047 441 V CA 1.381 63.573 62.300 -0.180 0.000 1.035 441 V CB -0.364 31.468 31.823 0.016 0.000 0.658 441 V HN 0.120 nan 8.190 nan 0.000 0.452 442 K N -0.148 119.722 120.400 -0.883 0.000 2.026 442 K HA -0.195 4.091 4.320 -0.057 0.000 0.208 442 K C 2.190 178.504 176.600 -0.478 0.000 1.048 442 K CA 2.030 57.742 56.287 -0.959 0.000 0.929 442 K CB -0.294 31.488 32.500 -1.196 0.000 0.713 442 K HN 0.482 nan 8.250 nan 0.000 0.439 443 T N 0.058 114.411 114.554 -0.336 0.000 2.746 443 T HA -0.184 4.132 4.350 -0.057 0.000 0.267 443 T C 1.442 176.091 174.700 -0.085 0.000 1.039 443 T CA 1.451 63.441 62.100 -0.184 0.000 1.142 443 T CB -0.435 68.344 68.868 -0.148 0.000 0.866 443 T HN 0.360 nan 8.240 nan 0.000 0.444 444 Y N 1.627 121.804 120.300 -0.205 0.000 2.181 444 Y HA -0.067 4.449 4.550 -0.057 0.000 0.288 444 Y C 2.216 178.021 175.900 -0.159 0.000 1.146 444 Y CA 1.141 59.147 58.100 -0.156 0.000 1.164 444 Y CB -0.496 37.875 38.460 -0.148 0.000 0.982 444 Y HN 0.143 nan 8.280 nan 0.000 0.515 445 M N -1.414 117.983 119.600 -0.339 0.000 2.117 445 M HA -0.180 4.266 4.480 -0.057 0.000 0.262 445 M C 2.097 178.146 176.300 -0.420 0.000 1.065 445 M CA 2.004 57.048 55.300 -0.427 0.000 1.114 445 M CB -0.646 31.631 32.600 -0.539 0.000 1.361 445 M HN 0.376 nan 8.290 nan 0.000 0.408 446 F N 1.405 121.077 119.950 -0.463 0.000 2.102 446 F HA -0.224 4.269 4.527 -0.056 0.000 0.298 446 F C 2.185 177.875 175.800 -0.184 0.000 1.105 446 F CA 1.826 59.677 58.000 -0.248 0.000 1.239 446 F CB -0.067 38.847 39.000 -0.143 0.000 0.991 446 F HN 0.121 nan 8.300 nan 0.000 0.474 447 E N -0.326 119.881 120.200 0.012 0.000 2.085 447 E HA -0.260 4.056 4.350 -0.057 0.000 0.194 447 E C 2.202 178.552 176.600 -0.416 0.000 0.994 447 E CA 1.606 57.932 56.400 -0.124 0.000 0.801 447 E CB -0.196 29.433 29.700 -0.117 0.000 0.743 447 E HN 0.368 nan 8.360 nan 0.000 0.453 448 M N -0.093 119.083 119.600 -0.707 0.000 2.132 448 M HA -0.059 4.387 4.480 -0.057 0.000 0.263 448 M C 2.501 178.021 176.300 -1.300 0.000 1.065 448 M CA 1.475 56.055 55.300 -1.201 0.000 1.122 448 M CB -1.413 30.217 32.600 -1.616 0.000 1.365 448 M HN 0.225 nan 8.290 nan 0.000 0.411 449 G N -0.357 107.983 108.800 -0.767 0.000 2.446 449 G HA2 -0.290 3.636 3.960 -0.057 0.000 0.217 449 G HA3 -0.290 3.636 3.960 -0.057 0.000 0.217 449 G C 1.482 176.403 174.900 0.034 0.000 1.168 449 G CA 1.116 46.059 45.100 -0.262 0.000 0.771 449 G HN 0.577 nan 8.290 nan 0.000 0.551 450 Q N 0.195 119.909 119.800 -0.143 0.000 2.084 450 Q HA -0.098 4.208 4.340 -0.057 0.000 0.202 450 Q C 2.739 178.488 176.000 -0.419 0.000 0.978 450 Q CA 1.695 57.222 55.803 -0.461 0.000 0.844 450 Q CB -0.183 28.089 28.738 -0.777 0.000 0.898 450 Q HN 0.437 nan 8.270 nan 0.000 0.426 451 S N -0.097 115.367 115.700 -0.393 0.000 2.368 451 S HA -0.143 4.293 4.470 -0.057 0.000 0.225 451 S C 1.278 175.801 174.600 -0.128 0.000 1.030 451 S CA 1.163 59.180 58.200 -0.304 0.000 0.999 451 S CB -0.343 62.636 63.200 -0.368 0.000 0.844 451 S HN 0.521 nan 8.310 nan 0.000 0.459 452 W N 1.276 122.504 121.300 -0.121 0.000 2.381 452 W HA 0.039 4.665 4.660 -0.057 0.000 0.301 452 W C 2.282 178.734 176.519 -0.110 0.000 1.205 452 W CA -0.036 57.245 57.345 -0.106 0.000 1.285 452 W CB -1.487 27.911 29.460 -0.104 0.000 1.133 452 W HN 0.119 nan 8.180 nan 0.000 0.521 453 V N 0.787 120.784 119.914 0.137 0.000 2.343 453 V HA -0.294 3.792 4.120 -0.057 0.000 0.247 453 V C 2.160 178.100 176.094 -0.257 0.000 1.051 453 V CA 1.815 64.123 62.300 0.013 0.000 1.036 453 V CB -0.762 31.153 31.823 0.153 0.000 0.654 453 V HN 0.078 nan 8.190 nan 0.000 0.451 454 M N -0.486 118.921 119.600 -0.323 0.000 2.619 454 M HA 0.186 4.632 4.480 -0.057 0.000 0.251 454 M C 1.636 177.888 176.300 -0.080 0.000 1.106 454 M CA 1.041 56.106 55.300 -0.391 0.000 1.086 454 M CB 0.051 32.463 32.600 -0.314 0.000 1.465 454 M HN 0.561 nan 8.290 nan 0.000 0.506 455 G N 0.595 109.384 108.800 -0.018 0.000 2.159 455 G HA2 -0.303 3.623 3.960 -0.057 0.000 0.256 455 G HA3 -0.303 3.623 3.960 -0.057 0.000 0.256 455 G C 0.835 175.759 174.900 0.040 0.000 0.977 455 G CA 0.778 45.905 45.100 0.045 0.000 0.652 455 G HN 0.516 nan 8.290 nan 0.000 0.531 456 T N -2.506 112.051 114.554 0.006 0.000 3.035 456 T HA 0.336 4.652 4.350 -0.057 0.000 0.268 456 T C 0.833 175.550 174.700 0.028 0.000 1.109 456 T CA 1.467 63.569 62.100 0.003 0.000 1.119 456 T CB 0.344 69.190 68.868 -0.038 0.000 0.900 456 T HN 0.520 nan 8.240 nan 0.000 0.503 457 K N 1.171 121.615 120.400 0.073 0.000 2.501 457 K HA 0.336 4.621 4.320 -0.057 0.000 0.252 457 K C -1.864 174.894 176.600 0.262 0.000 0.934 457 K CA -0.834 55.546 56.287 0.155 0.000 0.797 457 K CB 1.996 34.578 32.500 0.135 0.000 1.270 457 K HN -0.033 nan 8.250 nan 0.000 0.431 458 D N 4.178 124.683 120.400 0.175 0.000 2.316 458 D HA 0.112 4.718 4.640 -0.057 0.000 0.245 458 D C -1.450 174.852 176.300 0.003 0.000 1.171 458 D CA -2.293 51.748 54.000 0.068 0.000 0.856 458 D CB 1.392 42.203 40.800 0.019 0.000 1.090 458 D HN 0.178 nan 8.370 nan 0.000 0.476 459 P HA -0.170 nan 4.420 nan 0.000 0.216 459 P C 0.908 178.005 177.300 -0.339 0.000 1.150 459 P CA 0.948 63.569 63.100 -0.798 0.000 0.837 459 P CB 0.654 31.646 31.700 -1.180 0.000 0.786 460 E N 0.823 120.875 120.200 -0.246 0.000 2.047 460 E HA -0.129 4.187 4.350 -0.057 0.000 0.191 460 E C 2.006 178.603 176.600 -0.005 0.000 0.987 460 E CA 1.204 57.513 56.400 -0.150 0.000 0.799 460 E CB -0.414 29.190 29.700 -0.160 0.000 0.752 460 E HN 0.416 nan 8.360 nan 0.000 0.449 461 K N 0.170 120.578 120.400 0.013 0.000 2.217 461 K HA -0.047 4.239 4.320 -0.057 0.000 0.202 461 K C 1.986 178.666 176.600 0.132 0.000 1.051 461 K CA 1.530 57.855 56.287 0.065 0.000 0.952 461 K CB -0.027 32.503 32.500 0.050 0.000 0.736 461 K HN 0.171 nan 8.250 nan 0.000 0.453 462 T N -2.701 111.966 114.554 0.189 0.000 3.069 462 T HA -0.019 4.296 4.350 -0.057 0.000 0.252 462 T C 1.290 176.209 174.700 0.365 0.000 1.053 462 T CA -0.573 61.694 62.100 0.279 0.000 0.964 462 T CB -0.163 68.932 68.868 0.379 0.000 1.005 462 T HN 0.341 nan 8.240 nan 0.000 0.532 463 W N 2.699 124.069 121.300 0.117 0.000 2.338 463 W HA -0.180 4.446 4.660 -0.057 0.000 0.304 463 W C 1.419 178.085 176.519 0.245 0.000 1.212 463 W CA 1.110 58.557 57.345 0.170 0.000 1.264 463 W CB -0.256 29.214 29.460 0.016 0.000 1.142 463 W HN 0.284 nan 8.180 nan 0.000 0.512 464 N N 0.701 119.553 118.700 0.254 0.000 2.142 464 N HA -0.198 4.508 4.740 -0.057 0.000 0.186 464 N C 1.238 176.795 175.510 0.080 0.000 1.023 464 N CA 2.054 55.184 53.050 0.132 0.000 0.852 464 N CB -0.964 37.605 38.487 0.137 0.000 0.998 464 N HN 0.205 nan 8.380 nan 0.000 0.424 465 D N -0.021 120.457 120.400 0.129 0.000 2.117 465 D HA -0.194 4.412 4.640 -0.057 0.000 0.197 465 D C 1.981 178.365 176.300 0.141 0.000 0.987 465 D CA 0.801 54.874 54.000 0.121 0.000 0.829 465 D CB -0.118 40.771 40.800 0.148 0.000 0.961 465 D HN 0.240 nan 8.370 nan 0.000 0.460 466 Y N 0.869 121.193 120.300 0.039 0.000 2.114 466 Y HA -0.197 4.319 4.550 -0.057 0.000 0.284 466 Y C 2.158 178.004 175.900 -0.091 0.000 1.143 466 Y CA 1.708 59.823 58.100 0.025 0.000 1.135 466 Y CB -0.492 37.960 38.460 -0.013 0.000 0.980 466 Y HN -0.018 nan 8.280 nan 0.000 0.499 467 Q N 0.377 119.961 119.800 -0.360 0.000 2.124 467 Q HA -0.262 4.044 4.340 -0.057 0.000 0.202 467 Q C 2.323 178.245 176.000 -0.129 0.000 0.977 467 Q CA 1.979 57.574 55.803 -0.345 0.000 0.850 467 Q CB -0.521 28.083 28.738 -0.224 0.000 0.901 467 Q HN 0.725 nan 8.270 nan 0.000 0.429 468 Q N -0.059 119.695 119.800 -0.077 0.000 2.079 468 Q HA -0.175 4.131 4.340 -0.057 0.000 0.200 468 Q C 1.939 177.898 176.000 -0.068 0.000 0.974 468 Q CA 1.010 56.790 55.803 -0.040 0.000 0.840 468 Q CB 0.227 28.956 28.738 -0.015 0.000 0.898 468 Q HN 0.238 nan 8.270 nan 0.000 0.430 469 Q N 0.289 120.028 119.800 -0.102 0.000 2.124 469 Q HA -0.107 4.198 4.340 -0.057 0.000 0.202 469 Q C 2.234 178.088 176.000 -0.242 0.000 0.977 469 Q CA 0.983 56.666 55.803 -0.200 0.000 0.850 469 Q CB -0.189 28.394 28.738 -0.258 0.000 0.901 469 Q HN 0.470 nan 8.270 nan 0.000 0.429 470 L N 0.494 121.575 121.223 -0.236 0.000 2.046 470 L HA -0.209 4.097 4.340 -0.057 0.000 0.208 470 L C 2.600 179.474 176.870 0.006 0.000 1.077 470 L CA 1.359 56.075 54.840 -0.205 0.000 0.747 470 L CB -0.404 41.403 42.059 -0.422 0.000 0.896 470 L HN 0.204 nan 8.230 nan 0.000 0.432 471 K N 0.195 120.661 120.400 0.110 0.000 2.025 471 K HA -0.167 4.119 4.320 -0.057 0.000 0.207 471 K C 1.850 178.449 176.600 -0.002 0.000 1.049 471 K CA 1.582 57.974 56.287 0.175 0.000 0.933 471 K CB 0.056 32.636 32.500 0.133 0.000 0.714 471 K HN 0.222 nan 8.250 nan 0.000 0.438 472 N N 0.827 119.496 118.700 -0.052 0.000 2.309 472 N HA -0.100 4.606 4.740 -0.057 0.000 0.182 472 N C 1.179 176.626 175.510 -0.105 0.000 1.018 472 N CA 1.023 54.026 53.050 -0.079 0.000 0.876 472 N CB -0.030 38.407 38.487 -0.084 0.000 0.972 472 N HN 0.208 nan 8.380 nan 0.000 0.434 473 R N -0.561 119.862 120.500 -0.127 0.000 2.310 473 R HA 0.184 4.490 4.340 -0.057 0.000 0.202 473 R C 0.777 176.999 176.300 -0.129 0.000 0.933 473 R CA 0.501 56.542 56.100 -0.099 0.000 1.054 473 R CB 0.209 30.415 30.300 -0.157 0.000 0.985 473 R HN 0.218 nan 8.270 nan 0.000 0.489 474 G N 0.513 109.124 108.800 -0.315 0.000 2.141 474 G HA2 -0.342 3.583 3.960 -0.057 0.000 0.242 474 G HA3 -0.342 3.583 3.960 -0.057 0.000 0.242 474 G C 0.484 175.220 174.900 -0.274 0.000 0.982 474 G CA 0.150 44.832 45.100 -0.697 0.000 0.662 474 G HN 0.452 nan 8.290 nan 0.000 0.527 475 F N 0.487 120.301 119.950 -0.226 0.000 2.095 475 F HA -0.048 4.445 4.527 -0.057 0.000 0.298 475 F C 2.403 178.015 175.800 -0.312 0.000 1.104 475 F CA 2.255 60.120 58.000 -0.226 0.000 1.232 475 F CB -0.091 38.686 39.000 -0.372 0.000 0.987 475 F HN 0.244 nan 8.300 nan 0.000 0.475 476 Y N 0.582 120.720 120.300 -0.270 0.000 2.421 476 Y HA -0.160 4.356 4.550 -0.056 0.000 0.292 476 Y C 2.455 178.187 175.900 -0.280 0.000 1.136 476 Y CA 1.221 59.111 58.100 -0.351 0.000 1.255 476 Y CB -0.538 37.838 38.460 -0.140 0.000 0.991 476 Y HN 0.225 nan 8.280 nan 0.000 0.552 477 Q N -0.696 119.015 119.800 -0.148 0.000 2.123 477 Q HA -0.132 4.174 4.340 -0.057 0.000 0.199 477 Q C 2.360 178.302 176.000 -0.096 0.000 0.966 477 Q CA 1.538 57.276 55.803 -0.108 0.000 0.845 477 Q CB -0.253 28.391 28.738 -0.156 0.000 0.907 477 Q HN 0.355 nan 8.270 nan 0.000 0.439 478 V N 0.939 120.764 119.914 -0.149 0.000 2.307 478 V HA -0.263 3.823 4.120 -0.057 0.000 0.245 478 V C 2.289 178.227 176.094 -0.259 0.000 1.045 478 V CA 1.377 63.599 62.300 -0.130 0.000 1.024 478 V CB -0.410 31.345 31.823 -0.113 0.000 0.651 478 V HN 0.412 nan 8.190 nan 0.000 0.449 479 M N -0.796 118.540 119.600 -0.439 0.000 2.149 479 M HA -0.158 4.288 4.480 -0.057 0.000 0.261 479 M C 2.176 178.351 176.300 -0.209 0.000 1.064 479 M CA 1.909 56.972 55.300 -0.396 0.000 1.102 479 M CB -1.033 31.257 32.600 -0.518 0.000 1.369 479 M HN 0.298 nan 8.290 nan 0.000 0.408 480 I N 0.067 120.554 120.570 -0.139 0.000 2.179 480 I HA -0.244 3.891 4.170 -0.057 0.000 0.242 480 I C 2.390 178.475 176.117 -0.054 0.000 1.088 480 I CA 1.388 62.648 61.300 -0.067 0.000 1.357 480 I CB -0.509 37.470 38.000 -0.035 0.000 1.051 480 I HN 0.185 nan 8.210 nan 0.000 0.409 481 V N -1.945 117.937 119.914 -0.054 0.000 2.427 481 V HA -0.214 3.872 4.120 -0.057 0.000 0.248 481 V C 2.435 178.498 176.094 -0.053 0.000 1.051 481 V CA 1.183 63.466 62.300 -0.029 0.000 1.048 481 V CB -0.636 31.189 31.823 0.004 0.000 0.666 481 V HN 0.279 nan 8.190 nan 0.000 0.456 482 M N 0.366 119.891 119.600 -0.125 0.000 2.117 482 M HA -0.152 4.294 4.480 -0.057 0.000 0.262 482 M C 2.356 178.615 176.300 -0.068 0.000 1.065 482 M CA 2.447 57.640 55.300 -0.179 0.000 1.114 482 M CB -1.155 31.185 32.600 -0.433 0.000 1.361 482 M HN 0.589 nan 8.290 nan 0.000 0.408 483 Q N 0.735 120.496 119.800 -0.065 0.000 2.079 483 Q HA -0.095 4.211 4.340 -0.057 0.000 0.200 483 Q C 1.839 177.897 176.000 0.097 0.000 0.974 483 Q CA 1.719 57.531 55.803 0.015 0.000 0.840 483 Q CB -0.052 28.674 28.738 -0.020 0.000 0.898 483 Q HN 0.425 nan 8.270 nan 0.000 0.430 484 K N -0.363 120.064 120.400 0.045 0.000 2.026 484 K HA -0.088 4.198 4.320 -0.057 0.000 0.208 484 K C 2.064 178.699 176.600 0.058 0.000 1.048 484 K CA 1.193 57.508 56.287 0.047 0.000 0.929 484 K CB -0.304 32.208 32.500 0.019 0.000 0.713 484 K HN 0.278 nan 8.250 nan 0.000 0.439 485 A N 0.736 123.588 122.820 0.053 0.000 1.933 485 A HA -0.205 4.081 4.320 -0.057 0.000 0.218 485 A C 2.056 179.702 177.584 0.104 0.000 1.175 485 A CA 1.261 53.327 52.037 0.048 0.000 0.628 485 A CB -0.689 18.326 19.000 0.024 0.000 0.814 485 A HN 0.432 nan 8.150 nan 0.000 0.444 486 Y N 1.129 121.468 120.300 0.065 0.000 2.200 486 Y HA -0.185 4.331 4.550 -0.057 0.000 0.290 486 Y C 1.764 177.789 175.900 0.209 0.000 1.137 486 Y CA 1.962 60.164 58.100 0.171 0.000 1.163 486 Y CB -0.115 38.412 38.460 0.112 0.000 0.988 486 Y HN 0.344 nan 8.280 nan 0.000 0.518 487 D N -0.157 120.328 120.400 0.141 0.000 2.218 487 D HA -0.145 4.461 4.640 -0.057 0.000 0.204 487 D C 2.178 178.458 176.300 -0.033 0.000 0.976 487 D CA 0.926 54.955 54.000 0.050 0.000 0.853 487 D CB -0.187 40.670 40.800 0.094 0.000 0.939 487 D HN 0.430 nan 8.370 nan 0.000 0.481 488 R N 0.427 120.903 120.500 -0.040 0.000 2.066 488 R HA -0.081 4.225 4.340 -0.057 0.000 0.232 488 R C 2.370 178.571 176.300 -0.164 0.000 1.131 488 R CA 1.021 57.074 56.100 -0.078 0.000 0.955 488 R CB -0.098 30.165 30.300 -0.062 0.000 0.851 488 R HN 0.311 nan 8.270 nan 0.000 0.432 489 Q N -0.808 118.835 119.800 -0.262 0.000 2.016 489 Q HA -0.125 4.181 4.340 -0.057 0.000 0.200 489 Q C 0.132 175.741 176.000 -0.653 0.000 0.978 489 Q CA 1.447 56.926 55.803 -0.539 0.000 0.833 489 Q CB 0.005 28.234 28.738 -0.848 0.000 0.895 489 Q HN 0.240 nan 8.270 nan 0.000 0.427 490 Y N 0.000 120.094 120.300 -0.343 0.000 2.660 490 Y HA 0.000 4.516 4.550 -0.057 0.000 0.201 490 Y CA 0.000 57.926 58.100 -0.289 0.000 1.940 490 Y CB 0.000 38.212 38.460 -0.413 0.000 1.050 490 Y HN 0.000 nan 8.280 nan 0.000 0.758