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 1ze2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKHGILVAYK PKGPTSHDVV DEVRKKLKTR KVGHGGTLDP FACGVLIIGV DATA SEQUENCE NQGTRILEFY KDLKKVYXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXGEY DQVPPAYSAK KYKGERLYKL AREGKIINLP PKRVKIFKIX DATA SEQUENCE XXXXXXXXXX XRVEVSPGTY IRXXXXXXXX XXXXXXXXXX XVRESVGPHT DATA SEQUENCE IEESLNVFEA APEEIENRII PLEKCLEWLP RVVVHQESTK MILNGSQIHL DATA SEQUENCE EMLKEWDGFK KGEVVRVFNE EGRLLALAEA ERNXXXXXXX XXXXXXXXXX DATA SEQUENCE XXRKVFQT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.106 176.300 -0.324 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.221 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.265 0.000 1.302 2 K N 4.727 124.966 120.400 -0.269 0.000 2.268 2 K HA 0.411 4.731 4.320 -0.000 0.000 0.276 2 K C -0.848 175.617 176.600 -0.224 0.000 1.080 2 K CA -0.345 55.822 56.287 -0.200 0.000 0.910 2 K CB 0.274 32.713 32.500 -0.101 0.000 1.163 2 K HN 0.596 nan 8.250 nan 0.000 0.465 3 H N 0.816 119.875 119.070 -0.019 0.000 2.502 3 H HA 0.539 5.094 4.556 -0.000 0.000 0.327 3 H C 1.061 176.369 175.328 -0.033 0.000 1.099 3 H CA 0.257 56.293 56.048 -0.019 0.000 1.323 3 H CB 1.606 31.353 29.762 -0.025 0.000 1.450 3 H HN 0.859 nan 8.280 nan 0.000 0.502 4 G N 1.849 110.709 108.800 0.099 0.000 2.288 4 G HA2 0.052 4.012 3.960 -0.000 0.000 0.227 4 G HA3 0.052 4.012 3.960 -0.000 0.000 0.227 4 G C -1.670 173.265 174.900 0.058 0.000 1.339 4 G CA -0.793 44.334 45.100 0.046 0.000 1.057 4 G HN 0.395 nan 8.290 nan 0.000 0.470 5 I N 0.868 121.467 120.570 0.047 0.000 2.603 5 I HA 0.791 4.961 4.170 -0.000 0.000 0.300 5 I C -0.439 175.657 176.117 -0.036 0.000 1.017 5 I CA -0.942 60.381 61.300 0.037 0.000 1.098 5 I CB 1.891 39.951 38.000 0.101 0.000 1.279 5 I HN 0.654 nan 8.210 nan 0.000 0.437 6 L N 7.031 128.206 121.223 -0.080 0.000 2.620 6 L HA 0.447 4.786 4.340 -0.000 0.000 0.261 6 L C -1.335 175.452 176.870 -0.139 0.000 0.978 6 L CA -0.628 54.154 54.840 -0.098 0.000 0.897 6 L CB 1.431 43.455 42.059 -0.058 0.000 1.207 6 L HN 0.276 nan 8.230 nan 0.000 0.425 7 V N 4.114 123.908 119.914 -0.201 0.000 2.599 7 V HA 0.483 4.603 4.120 -0.000 0.000 0.300 7 V C 0.948 176.991 176.094 -0.085 0.000 1.034 7 V CA 0.381 62.564 62.300 -0.195 0.000 1.115 7 V CB 0.589 32.286 31.823 -0.211 0.000 0.934 7 V HN 0.894 nan 8.190 nan 0.000 0.485 8 A N 4.388 127.172 122.820 -0.059 0.000 2.479 8 A HA 0.801 5.121 4.320 -0.000 0.000 0.296 8 A C -1.417 176.198 177.584 0.051 0.000 1.121 8 A CA -0.674 51.363 52.037 -0.000 0.000 0.743 8 A CB 1.433 20.419 19.000 -0.023 0.000 1.323 8 A HN 0.752 nan 8.150 nan 0.000 0.415 9 Y N 0.354 120.648 120.300 -0.011 0.000 2.457 9 Y HA 0.629 5.179 4.550 -0.000 0.000 0.333 9 Y C 0.089 176.020 175.900 0.052 0.000 1.119 9 Y CA -0.309 57.798 58.100 0.011 0.000 1.143 9 Y CB 1.514 39.986 38.460 0.021 0.000 1.230 9 Y HN 0.582 nan 8.280 nan 0.000 0.469 10 K N 7.334 127.418 120.400 -0.527 0.000 2.626 10 K HA 0.399 4.718 4.320 -0.000 0.000 0.223 10 K C -2.856 173.553 176.600 -0.318 0.000 0.992 10 K CA -2.185 53.961 56.287 -0.235 0.000 1.024 10 K CB 1.097 33.479 32.500 -0.198 0.000 1.225 10 K HN 0.419 nan 8.250 nan 0.000 0.498 11 P HA -0.128 nan 4.420 nan 0.000 0.270 11 P C -0.966 176.315 177.300 -0.032 0.000 1.216 11 P CA 0.228 63.396 63.100 0.114 0.000 0.788 11 P CB 0.476 32.248 31.700 0.120 0.000 0.883 12 K N 1.560 121.970 120.400 0.016 0.000 2.349 12 K HA 0.388 4.708 4.320 -0.000 0.000 0.288 12 K C 1.079 177.663 176.600 -0.026 0.000 1.058 12 K CA 0.491 56.781 56.287 0.006 0.000 0.953 12 K CB 0.047 32.583 32.500 0.059 0.000 0.997 12 K HN 0.791 nan 8.250 nan 0.000 0.477 13 G N 3.651 112.423 108.800 -0.047 0.000 3.435 13 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.197 13 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.197 13 G C -2.352 172.483 174.900 -0.108 0.000 1.497 13 G CA -0.724 44.338 45.100 -0.064 0.000 1.043 13 G HN 0.586 nan 8.290 nan 0.000 0.466 14 P HA 0.384 nan 4.420 nan 0.000 0.275 14 P C 0.409 177.636 177.300 -0.120 0.000 1.227 14 P CA 0.923 63.927 63.100 -0.160 0.000 0.781 14 P CB 0.985 32.519 31.700 -0.277 0.000 0.906 15 T N -1.303 113.198 114.554 -0.087 0.000 2.813 15 T HA 0.045 4.395 4.350 -0.000 0.000 0.297 15 T C 1.455 176.116 174.700 -0.065 0.000 1.036 15 T CA -0.188 61.858 62.100 -0.091 0.000 1.044 15 T CB 0.322 69.157 68.868 -0.055 0.000 0.993 15 T HN 0.346 nan 8.240 nan 0.000 0.535 16 S N -0.907 114.720 115.700 -0.121 0.000 2.383 16 S HA -0.217 4.252 4.470 -0.000 0.000 0.229 16 S C 1.706 176.261 174.600 -0.076 0.000 1.030 16 S CA 1.309 59.379 58.200 -0.217 0.000 1.002 16 S CB -0.892 62.014 63.200 -0.490 0.000 0.829 16 S HN 0.897 nan 8.310 nan 0.000 0.467 17 H N -0.614 118.432 119.070 -0.039 0.000 2.547 17 H HA -0.005 4.550 4.556 -0.000 0.000 0.272 17 H C 1.129 176.505 175.328 0.081 0.000 0.989 17 H CA 0.821 56.922 56.048 0.088 0.000 1.214 17 H CB 0.100 29.930 29.762 0.113 0.000 1.389 17 H HN 0.365 nan 8.280 nan 0.000 0.577 18 D N -0.038 120.404 120.400 0.070 0.000 2.144 18 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 18 D C 2.353 178.776 176.300 0.204 0.000 0.978 18 D CA 0.751 54.807 54.000 0.094 0.000 0.833 18 D CB 0.045 40.916 40.800 0.118 0.000 0.961 18 D HN 0.205 nan 8.370 nan 0.000 0.470 19 V N 0.515 120.546 119.914 0.195 0.000 2.295 19 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 19 V C 2.659 178.704 176.094 -0.082 0.000 1.049 19 V CA 1.131 63.457 62.300 0.044 0.000 1.024 19 V CB -0.813 31.037 31.823 0.044 0.000 0.648 19 V HN 0.052 nan 8.190 nan 0.000 0.447 20 V N 0.496 120.412 119.914 0.003 0.000 2.250 20 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 20 V C 2.379 178.420 176.094 -0.087 0.000 1.060 20 V CA 2.492 64.801 62.300 0.015 0.000 1.030 20 V CB -0.880 31.060 31.823 0.195 0.000 0.643 20 V HN 0.530 nan 8.190 nan 0.000 0.445 21 D N -0.488 119.803 120.400 -0.181 0.000 2.123 21 D HA -0.196 4.443 4.640 -0.000 0.000 0.196 21 D C 2.214 178.448 176.300 -0.111 0.000 0.992 21 D CA 1.641 55.549 54.000 -0.153 0.000 0.833 21 D CB -0.247 40.453 40.800 -0.167 0.000 0.954 21 D HN 0.565 nan 8.370 nan 0.000 0.455 22 E N 0.503 120.611 120.200 -0.154 0.000 2.153 22 E HA -0.116 4.233 4.350 -0.000 0.000 0.194 22 E C 1.927 178.387 176.600 -0.234 0.000 0.988 22 E CA 0.607 56.846 56.400 -0.268 0.000 0.811 22 E CB -0.097 29.139 29.700 -0.774 0.000 0.746 22 E HN 0.068 nan 8.360 nan 0.000 0.466 23 V N 1.816 121.616 119.914 -0.190 0.000 2.255 23 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 23 V C 2.393 178.438 176.094 -0.082 0.000 1.038 23 V CA 2.122 64.344 62.300 -0.130 0.000 1.008 23 V CB -0.734 31.037 31.823 -0.087 0.000 0.645 23 V HN 0.405 nan 8.190 nan 0.000 0.449 24 R N 1.146 121.611 120.500 -0.058 0.000 2.355 24 R HA -0.192 4.148 4.340 -0.000 0.000 0.219 24 R C 1.959 178.235 176.300 -0.039 0.000 1.107 24 R CA 1.605 57.684 56.100 -0.035 0.000 1.021 24 R CB -0.432 29.859 30.300 -0.014 0.000 0.852 24 R HN 0.505 nan 8.270 nan 0.000 0.475 25 K N 1.256 121.622 120.400 -0.056 0.000 2.029 25 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 25 K C 1.684 178.257 176.600 -0.045 0.000 1.042 25 K CA 0.527 56.786 56.287 -0.046 0.000 0.949 25 K CB 0.180 32.650 32.500 -0.050 0.000 0.740 25 K HN -0.074 nan 8.250 nan 0.000 0.442 26 K N 1.206 121.569 120.400 -0.061 0.000 1.973 26 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 26 K C 2.191 178.763 176.600 -0.047 0.000 1.047 26 K CA 1.373 57.627 56.287 -0.055 0.000 0.937 26 K CB -0.725 31.732 32.500 -0.071 0.000 0.721 26 K HN 0.241 nan 8.250 nan 0.000 0.440 27 L N 1.044 122.236 121.223 -0.052 0.000 2.450 27 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 27 L C 0.219 177.066 176.870 -0.039 0.000 1.149 27 L CA 0.510 55.321 54.840 -0.048 0.000 0.816 27 L CB -0.482 41.546 42.059 -0.052 0.000 0.932 27 L HN 0.328 nan 8.230 nan 0.000 0.449 28 K N 0.989 121.369 120.400 -0.034 0.000 3.619 28 K HA -0.137 4.183 4.320 -0.000 0.000 0.275 28 K C -0.693 175.896 176.600 -0.019 0.000 0.993 28 K CA 0.435 56.708 56.287 -0.024 0.000 0.787 28 K CB -1.784 30.703 32.500 -0.021 0.000 1.431 28 K HN 0.254 nan 8.250 nan 0.000 0.451 29 T N -0.170 114.375 114.554 -0.015 0.000 3.237 29 T HA 0.232 4.582 4.350 -0.000 0.000 0.319 29 T C 0.531 175.237 174.700 0.009 0.000 1.037 29 T CA -1.062 61.035 62.100 -0.004 0.000 1.048 29 T CB 1.556 70.418 68.868 -0.010 0.000 1.081 29 T HN 0.069 nan 8.240 nan 0.000 0.455 30 R N 1.095 121.607 120.500 0.019 0.000 2.148 30 R HA 0.048 4.388 4.340 -0.000 0.000 0.227 30 R C 0.855 177.181 176.300 0.043 0.000 1.103 30 R CA 0.578 56.697 56.100 0.032 0.000 0.983 30 R CB -0.083 30.238 30.300 0.035 0.000 0.874 30 R HN 0.328 nan 8.270 nan 0.000 0.451 31 K N 1.940 122.364 120.400 0.040 0.000 2.146 31 K HA 0.084 4.404 4.320 -0.000 0.000 0.220 31 K C -0.771 175.862 176.600 0.054 0.000 1.227 31 K CA 0.157 56.475 56.287 0.052 0.000 1.185 31 K CB -0.493 32.045 32.500 0.062 0.000 1.333 31 K HN -0.129 nan 8.250 nan 0.000 0.242 32 V N -0.217 119.734 119.914 0.060 0.000 2.711 32 V HA 0.615 4.734 4.120 -0.000 0.000 0.304 32 V C 0.168 176.317 176.094 0.091 0.000 1.097 32 V CA -1.122 61.219 62.300 0.067 0.000 0.906 32 V CB 2.233 34.084 31.823 0.048 0.000 1.015 32 V HN 0.574 nan 8.190 nan 0.000 0.427 33 G N 2.105 110.957 108.800 0.088 0.000 2.696 33 G HA2 0.657 4.617 3.960 -0.000 0.000 0.295 33 G HA3 0.657 4.617 3.960 -0.000 0.000 0.295 33 G C -1.271 173.682 174.900 0.089 0.000 1.398 33 G CA -0.703 44.434 45.100 0.061 0.000 0.920 33 G HN 0.934 nan 8.290 nan 0.000 0.492 34 H N -0.519 118.604 119.070 0.088 0.000 2.473 34 H HA 0.522 5.078 4.556 -0.000 0.000 0.327 34 H C 0.483 175.865 175.328 0.091 0.000 1.105 34 H CA -0.495 55.597 56.048 0.073 0.000 1.280 34 H CB 1.977 31.773 29.762 0.056 0.000 1.450 34 H HN 0.635 nan 8.280 nan 0.000 0.492 35 G N 1.655 110.585 108.800 0.217 0.000 3.581 35 G HA2 0.427 4.387 3.960 -0.000 0.000 0.255 35 G HA3 0.427 4.387 3.960 -0.000 0.000 0.255 35 G C 0.298 175.335 174.900 0.229 0.000 1.121 35 G CA -0.044 45.198 45.100 0.237 0.000 1.739 35 G HN 1.065 nan 8.290 nan 0.000 0.646 36 G N 0.450 109.415 108.800 0.274 0.000 2.400 36 G HA2 0.346 4.305 3.960 -0.000 0.000 0.199 36 G HA3 0.346 4.305 3.960 -0.000 0.000 0.199 36 G C -0.198 174.877 174.900 0.292 0.000 1.383 36 G CA -0.467 44.772 45.100 0.231 0.000 1.117 36 G HN 0.703 nan 8.290 nan 0.000 0.621 37 T N 0.420 115.136 114.554 0.269 0.000 2.928 37 T HA 0.527 4.876 4.350 -0.000 0.000 0.305 37 T C 0.411 175.100 174.700 -0.017 0.000 1.035 37 T CA -0.192 62.001 62.100 0.155 0.000 1.145 37 T CB 1.945 70.935 68.868 0.203 0.000 0.963 37 T HN 0.870 nan 8.240 nan 0.000 0.545 38 L N 1.903 123.050 121.223 -0.127 0.000 2.431 38 L HA 0.403 4.742 4.340 -0.000 0.000 0.266 38 L C -0.579 176.188 176.870 -0.170 0.000 0.978 38 L CA -1.089 53.682 54.840 -0.116 0.000 0.822 38 L CB 2.065 44.047 42.059 -0.128 0.000 1.310 38 L HN 0.677 nan 8.230 nan 0.000 0.409 39 D N 4.239 124.521 120.400 -0.196 0.000 2.363 39 D HA 0.098 4.737 4.640 -0.000 0.000 0.240 39 D C -1.805 174.218 176.300 -0.462 0.000 1.236 39 D CA -1.130 52.644 54.000 -0.376 0.000 0.927 39 D CB 1.009 41.456 40.800 -0.587 0.000 1.150 39 D HN 0.317 nan 8.370 nan 0.000 0.458 40 P HA -0.120 nan 4.420 nan 0.000 0.208 40 P C 1.374 178.465 177.300 -0.348 0.000 1.200 40 P CA 1.193 64.048 63.100 -0.408 0.000 0.924 40 P CB -0.176 31.327 31.700 -0.328 0.000 0.774 41 F N -0.712 119.211 119.950 -0.045 0.000 2.449 41 F HA 0.083 4.610 4.527 -0.001 0.000 0.299 41 F C 0.908 176.692 175.800 -0.027 0.000 1.092 41 F CA -0.308 57.671 58.000 -0.036 0.000 1.446 41 F CB -1.986 36.995 39.000 -0.031 0.000 1.084 41 F HN -0.200 nan 8.300 nan 0.000 0.567 42 A N 1.531 124.312 122.820 -0.064 0.000 2.391 42 A HA 0.515 4.834 4.320 -0.000 0.000 0.316 42 A C 0.381 177.924 177.584 -0.068 0.000 1.381 42 A CA -0.554 51.509 52.037 0.043 0.000 0.998 42 A CB -1.049 17.966 19.000 0.025 0.000 1.147 42 A HN 0.562 nan 8.150 nan 0.000 0.545 43 C N 1.377 120.639 119.300 -0.063 0.000 2.500 43 C HA 1.015 5.475 4.460 -0.000 0.000 0.367 43 C C 1.032 175.835 174.990 -0.311 0.000 1.283 43 C CA 0.317 59.186 59.018 -0.249 0.000 2.456 43 C CB 0.287 27.918 27.740 -0.182 0.000 2.457 43 C HN 1.849 nan 8.230 nan 0.000 0.632 44 G N 0.189 108.608 108.800 -0.635 0.000 2.403 44 G HA2 0.372 4.332 3.960 -0.000 0.000 0.223 44 G HA3 0.372 4.332 3.960 -0.000 0.000 0.223 44 G C -1.440 173.255 174.900 -0.342 0.000 1.287 44 G CA -0.016 44.852 45.100 -0.388 0.000 0.982 44 G HN 1.185 nan 8.290 nan 0.000 0.471 45 V N 0.799 120.603 119.914 -0.184 0.000 2.481 45 V HA 0.736 4.855 4.120 -0.000 0.000 0.286 45 V C -0.375 175.641 176.094 -0.129 0.000 1.042 45 V CA -0.443 61.786 62.300 -0.118 0.000 0.928 45 V CB 1.287 33.065 31.823 -0.075 0.000 0.986 45 V HN 0.834 nan 8.190 nan 0.000 0.462 46 L N 5.984 127.141 121.223 -0.109 0.000 2.409 46 L HA 0.667 5.007 4.340 -0.000 0.000 0.272 46 L C -0.579 176.240 176.870 -0.085 0.000 0.980 46 L CA -0.077 54.706 54.840 -0.095 0.000 0.826 46 L CB 1.608 43.603 42.059 -0.106 0.000 1.268 46 L HN 0.511 nan 8.230 nan 0.000 0.407 47 I N 5.614 126.138 120.570 -0.077 0.000 2.696 47 I HA 0.331 4.500 4.170 -0.000 0.000 0.284 47 I C -0.200 175.909 176.117 -0.013 0.000 1.129 47 I CA 0.221 61.442 61.300 -0.132 0.000 1.410 47 I CB 0.473 38.342 38.000 -0.219 0.000 1.399 47 I HN 0.306 nan 8.210 nan 0.000 0.579 48 I N 3.619 124.170 120.570 -0.032 0.000 2.586 48 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 48 I C 0.090 176.240 176.117 0.054 0.000 1.147 48 I CA -0.328 60.994 61.300 0.037 0.000 1.047 48 I CB 1.588 39.592 38.000 0.007 0.000 1.244 48 I HN 0.660 nan 8.210 nan 0.000 0.429 49 G N 5.884 114.744 108.800 0.101 0.000 2.347 49 G HA2 0.550 4.510 3.960 -0.000 0.000 0.314 49 G HA3 0.550 4.510 3.960 -0.000 0.000 0.314 49 G C -0.671 174.279 174.900 0.084 0.000 1.126 49 G CA -0.284 44.885 45.100 0.115 0.000 0.929 49 G HN 0.286 nan 8.290 nan 0.000 0.441 50 V N 5.082 125.036 119.914 0.067 0.000 2.370 50 V HA 0.286 4.405 4.120 -0.000 0.000 0.279 50 V C 0.747 176.891 176.094 0.084 0.000 1.029 50 V CA -0.739 61.589 62.300 0.048 0.000 0.870 50 V CB 0.268 32.094 31.823 0.005 0.000 0.984 50 V HN 0.987 nan 8.190 nan 0.000 0.451 51 N N 3.364 122.120 118.700 0.094 0.000 1.293 51 N HA -0.294 4.446 4.740 -0.000 0.000 0.140 51 N C 1.357 176.994 175.510 0.210 0.000 0.753 51 N CA 1.709 54.861 53.050 0.170 0.000 0.979 51 N CB -0.556 38.057 38.487 0.211 0.000 1.228 51 N HN 0.718 nan 8.380 nan 0.000 0.509 52 Q N 1.121 121.114 119.800 0.322 0.000 2.308 52 Q HA -0.079 4.261 4.340 -0.000 0.000 0.209 52 Q C 1.916 177.998 176.000 0.137 0.000 0.985 52 Q CA 1.762 57.649 55.803 0.140 0.000 0.881 52 Q CB -0.580 28.110 28.738 -0.081 0.000 0.917 52 Q HN 0.725 nan 8.270 nan 0.000 0.443 53 G N -0.307 108.574 108.800 0.135 0.000 2.598 53 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 53 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 53 G C 1.348 176.331 174.900 0.138 0.000 1.131 53 G CA 1.038 46.202 45.100 0.106 0.000 0.785 53 G HN 0.309 nan 8.290 nan 0.000 0.539 54 T N 0.165 114.799 114.554 0.133 0.000 2.985 54 T HA -0.017 4.332 4.350 -0.000 0.000 0.266 54 T C 2.549 177.331 174.700 0.137 0.000 1.076 54 T CA 0.543 62.721 62.100 0.129 0.000 1.135 54 T CB -0.198 68.730 68.868 0.099 0.000 0.890 54 T HN 0.197 nan 8.240 nan 0.000 0.480 55 R N 1.565 122.152 120.500 0.145 0.000 2.105 55 R HA -0.028 4.311 4.340 -0.000 0.000 0.239 55 R C 1.871 178.292 176.300 0.201 0.000 1.135 55 R CA 1.161 57.353 56.100 0.153 0.000 0.967 55 R CB -0.920 29.485 30.300 0.175 0.000 0.861 55 R HN 0.619 nan 8.270 nan 0.000 0.442 56 I N -0.928 119.767 120.570 0.208 0.000 3.595 56 I HA 0.121 4.291 4.170 -0.000 0.000 0.336 56 I C 1.231 177.485 176.117 0.228 0.000 1.402 56 I CA -0.132 61.297 61.300 0.216 0.000 1.223 56 I CB 0.070 38.071 38.000 0.003 0.000 1.455 56 I HN -0.122 nan 8.210 nan 0.000 0.456 57 L N 2.160 123.525 121.223 0.237 0.000 2.034 57 L HA -0.115 4.224 4.340 -0.000 0.000 0.203 57 L C 2.693 179.701 176.870 0.229 0.000 1.074 57 L CA 2.101 57.090 54.840 0.250 0.000 0.748 57 L CB -0.403 41.752 42.059 0.161 0.000 0.905 57 L HN 0.599 nan 8.230 nan 0.000 0.439 58 E N -1.006 119.280 120.200 0.143 0.000 2.147 58 E HA -0.327 4.023 4.350 -0.000 0.000 0.199 58 E C 1.779 178.348 176.600 -0.051 0.000 1.005 58 E CA 1.887 58.295 56.400 0.013 0.000 0.810 58 E CB -0.985 28.646 29.700 -0.114 0.000 0.736 58 E HN 0.459 nan 8.360 nan 0.000 0.460 59 F N -0.154 119.765 119.950 -0.052 0.000 2.724 59 F HA 0.001 4.527 4.527 -0.000 0.000 0.297 59 F C 0.888 176.641 175.800 -0.077 0.000 1.200 59 F CA 0.804 58.758 58.000 -0.075 0.000 1.468 59 F CB -0.265 38.647 39.000 -0.146 0.000 1.116 59 F HN 0.062 nan 8.300 nan 0.000 0.599 60 Y N -1.460 119.029 120.300 0.314 0.000 2.483 60 Y HA 0.098 4.648 4.550 -0.001 0.000 0.258 60 Y C 1.947 177.917 175.900 0.116 0.000 1.083 60 Y CA -0.288 57.962 58.100 0.251 0.000 1.283 60 Y CB 0.004 38.615 38.460 0.252 0.000 1.178 60 Y HN -0.174 nan 8.280 nan 0.000 0.515 61 K N 0.610 121.134 120.400 0.207 0.000 2.218 61 K HA -0.195 4.124 4.320 -0.000 0.000 0.205 61 K C 0.730 177.375 176.600 0.075 0.000 1.046 61 K CA 1.828 58.183 56.287 0.114 0.000 0.933 61 K CB -0.075 32.459 32.500 0.056 0.000 0.728 61 K HN 0.342 nan 8.250 nan 0.000 0.454 62 D N 0.745 121.180 120.400 0.059 0.000 2.091 62 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 62 D C 0.748 177.034 176.300 -0.023 0.000 0.980 62 D CA 0.453 54.461 54.000 0.013 0.000 0.831 62 D CB -0.344 40.454 40.800 -0.002 0.000 0.987 62 D HN 0.043 nan 8.370 nan 0.000 0.460 63 L N 1.092 122.271 121.223 -0.073 0.000 2.613 63 L HA -0.133 4.207 4.340 -0.000 0.000 0.304 63 L C 0.655 177.495 176.870 -0.049 0.000 1.266 63 L CA 0.590 55.334 54.840 -0.159 0.000 0.868 63 L CB 0.096 42.047 42.059 -0.180 0.000 1.111 63 L HN -0.116 nan 8.230 nan 0.000 0.515 64 K N 2.395 122.754 120.400 -0.068 0.000 2.174 64 K HA 0.364 4.683 4.320 -0.000 0.000 0.275 64 K C -0.612 176.023 176.600 0.058 0.000 1.015 64 K CA -0.763 55.555 56.287 0.050 0.000 0.933 64 K CB 1.011 33.505 32.500 -0.008 0.000 1.025 64 K HN 0.240 nan 8.250 nan 0.000 0.463 65 K N 0.546 121.031 120.400 0.141 0.000 2.168 65 K HA 0.556 4.875 4.320 -0.000 0.000 0.239 65 K C -0.948 175.712 176.600 0.099 0.000 0.999 65 K CA -0.709 55.626 56.287 0.079 0.000 0.900 65 K CB 1.580 34.164 32.500 0.140 0.000 1.111 65 K HN 0.212 nan 8.250 nan 0.000 0.452 66 V N 1.955 121.817 119.914 -0.086 0.000 2.623 66 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 66 V C -1.399 174.568 176.094 -0.212 0.000 1.054 66 V CA -0.777 61.511 62.300 -0.021 0.000 0.882 66 V CB 0.994 32.806 31.823 -0.018 0.000 1.002 66 V HN 0.591 nan 8.190 nan 0.000 0.424 109 E N -0.718 119.545 120.200 0.105 0.000 3.242 109 E HA 0.082 4.432 4.350 -0.000 0.000 0.122 109 E C -0.704 175.993 176.600 0.163 0.000 0.893 109 E CA -0.377 56.083 56.400 0.101 0.000 1.520 109 E CB -0.098 29.635 29.700 0.055 0.000 1.004 109 E HN 0.671 nan 8.360 nan 0.000 0.373 110 Y N -0.814 119.462 120.300 -0.040 0.000 2.289 110 Y HA 0.611 5.160 4.550 -0.000 0.000 0.332 110 Y C -0.031 175.853 175.900 -0.026 0.000 1.324 110 Y CA -0.476 57.607 58.100 -0.028 0.000 1.478 110 Y CB 0.721 39.164 38.460 -0.028 0.000 1.378 110 Y HN -0.271 nan 8.280 nan 0.000 0.558 111 D N 2.029 122.280 120.400 -0.249 0.000 2.458 111 D HA 0.112 4.752 4.640 -0.000 0.000 0.258 111 D C -0.775 175.286 176.300 -0.398 0.000 1.134 111 D CA -0.288 53.509 54.000 -0.338 0.000 0.915 111 D CB 1.068 41.787 40.800 -0.134 0.000 1.028 111 D HN 0.608 nan 8.370 nan 0.000 0.508 112 Q N 0.711 120.073 119.800 -0.730 0.000 2.454 112 Q HA 0.220 4.560 4.340 -0.000 0.000 0.247 112 Q C -0.567 175.317 176.000 -0.194 0.000 1.028 112 Q CA -0.173 55.398 55.803 -0.387 0.000 0.910 112 Q CB 1.138 29.665 28.738 -0.352 0.000 1.276 112 Q HN 0.119 nan 8.270 nan 0.000 0.489 113 V N 4.469 124.314 119.914 -0.115 0.000 2.427 113 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 113 V C -2.161 173.830 176.094 -0.172 0.000 1.034 113 V CA -1.791 60.437 62.300 -0.120 0.000 0.893 113 V CB 1.304 33.074 31.823 -0.089 0.000 0.982 113 V HN 0.816 nan 8.190 nan 0.000 0.452 114 P HA 0.085 nan 4.420 nan 0.000 0.262 114 P C -2.419 174.669 177.300 -0.354 0.000 1.182 114 P CA -0.558 62.252 63.100 -0.482 0.000 0.761 114 P CB -0.131 31.310 31.700 -0.431 0.000 0.795 115 P HA -0.048 nan 4.420 nan 0.000 0.269 115 P C 0.564 177.808 177.300 -0.093 0.000 1.209 115 P CA 0.069 63.090 63.100 -0.131 0.000 0.776 115 P CB 0.739 32.424 31.700 -0.026 0.000 0.876 116 A N 3.079 125.873 122.820 -0.044 0.000 1.929 116 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 116 A C 0.674 178.121 177.584 -0.229 0.000 1.211 116 A CA 1.682 53.620 52.037 -0.165 0.000 0.657 116 A CB -1.824 17.053 19.000 -0.204 0.000 0.827 116 A HN 0.627 nan 8.150 nan 0.000 0.462 117 Y N 0.498 120.812 120.300 0.023 0.000 2.535 117 Y HA 0.543 5.093 4.550 -0.000 0.000 0.349 117 Y C 0.442 176.419 175.900 0.130 0.000 0.992 117 Y CA -0.120 58.044 58.100 0.107 0.000 1.248 117 Y CB 0.661 39.204 38.460 0.138 0.000 1.124 117 Y HN 0.116 nan 8.280 nan 0.000 0.520 118 S N 0.314 116.148 115.700 0.224 0.000 2.607 118 S HA 0.608 5.078 4.470 -0.000 0.000 0.273 118 S C 0.525 175.282 174.600 0.262 0.000 1.148 118 S CA -0.504 57.848 58.200 0.255 0.000 0.833 118 S CB 1.677 64.894 63.200 0.028 0.000 1.130 118 S HN 0.602 nan 8.310 nan 0.000 0.470 119 A N 0.442 123.457 122.820 0.324 0.000 2.235 119 A HA 0.133 4.453 4.320 -0.000 0.000 0.208 119 A C 0.761 178.395 177.584 0.084 0.000 1.172 119 A CA 0.785 52.959 52.037 0.229 0.000 0.786 119 A CB -0.233 18.928 19.000 0.269 0.000 0.804 119 A HN 0.459 nan 8.150 nan 0.000 0.479 120 K N 0.983 121.438 120.400 0.093 0.000 2.276 120 K HA 0.230 4.549 4.320 -0.000 0.000 0.259 120 K C -0.007 176.584 176.600 -0.016 0.000 1.001 120 K CA 0.350 56.664 56.287 0.046 0.000 0.927 120 K CB 0.513 33.033 32.500 0.034 0.000 0.969 120 K HN 0.328 nan 8.250 nan 0.000 0.490 121 K N 0.098 120.500 120.400 0.003 0.000 2.303 121 K HA 0.260 4.580 4.320 -0.000 0.000 0.233 121 K C 0.117 176.772 176.600 0.093 0.000 1.046 121 K CA -0.568 55.722 56.287 0.006 0.000 0.895 121 K CB 0.891 33.385 32.500 -0.010 0.000 1.220 121 K HN 0.472 nan 8.250 nan 0.000 0.470 122 Y N -0.443 119.813 120.300 -0.072 0.000 2.855 122 Y HA 0.262 4.811 4.550 -0.001 0.000 0.251 122 Y C -0.457 175.412 175.900 -0.051 0.000 1.152 122 Y CA 0.309 58.372 58.100 -0.062 0.000 1.201 122 Y CB 1.068 39.485 38.460 -0.072 0.000 1.392 122 Y HN 0.290 nan 8.280 nan 0.000 0.470 123 K N 0.736 120.985 120.400 -0.252 0.000 3.365 123 K HA 0.454 4.773 4.320 -0.000 0.000 0.187 123 K C 0.545 177.052 176.600 -0.156 0.000 1.062 123 K CA 0.372 56.461 56.287 -0.329 0.000 0.882 123 K CB 0.677 32.879 32.500 -0.496 0.000 0.750 123 K HN 0.536 nan 8.250 nan 0.000 0.479 124 G N 0.828 109.568 108.800 -0.100 0.000 2.217 124 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 124 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 124 G C 0.044 174.909 174.900 -0.057 0.000 0.990 124 G CA 0.189 45.248 45.100 -0.069 0.000 0.627 124 G HN 0.412 nan 8.290 nan 0.000 0.522 125 E N 0.050 120.216 120.200 -0.056 0.000 2.267 125 E HA 0.697 5.047 4.350 -0.000 0.000 0.258 125 E C 0.285 176.826 176.600 -0.097 0.000 1.074 125 E CA -0.936 55.427 56.400 -0.061 0.000 0.915 125 E CB 0.978 30.656 29.700 -0.037 0.000 1.186 125 E HN 0.124 nan 8.360 nan 0.000 0.439 126 R N 1.167 121.553 120.500 -0.191 0.000 2.407 126 R HA 0.254 4.594 4.340 -0.000 0.000 0.303 126 R C 1.176 177.250 176.300 -0.375 0.000 0.981 126 R CA -0.282 55.599 56.100 -0.365 0.000 0.905 126 R CB 0.985 30.859 30.300 -0.710 0.000 1.099 126 R HN 0.569 nan 8.270 nan 0.000 0.459 127 L N 2.516 123.568 121.223 -0.286 0.000 1.997 127 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 127 L C 2.186 178.953 176.870 -0.173 0.000 1.074 127 L CA 1.948 56.673 54.840 -0.193 0.000 0.763 127 L CB -0.647 41.338 42.059 -0.123 0.000 0.890 127 L HN 0.717 nan 8.230 nan 0.000 0.434 128 Y N -0.236 120.070 120.300 0.010 0.000 2.384 128 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 128 Y C 2.358 178.292 175.900 0.058 0.000 1.152 128 Y CA 1.122 59.267 58.100 0.076 0.000 1.258 128 Y CB -0.931 37.635 38.460 0.176 0.000 0.979 128 Y HN 0.100 nan 8.280 nan 0.000 0.549 129 K N 0.731 121.160 120.400 0.048 0.000 2.186 129 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 129 K C 1.738 178.356 176.600 0.030 0.000 1.052 129 K CA 0.895 57.246 56.287 0.108 0.000 0.965 129 K CB -0.096 32.403 32.500 -0.001 0.000 0.746 129 K HN 0.453 nan 8.250 nan 0.000 0.457 130 L N 0.349 121.542 121.223 -0.050 0.000 2.068 130 L HA 0.017 4.357 4.340 -0.000 0.000 0.204 130 L C 2.575 179.381 176.870 -0.107 0.000 1.076 130 L CA 0.909 55.714 54.840 -0.058 0.000 0.753 130 L CB -0.470 41.552 42.059 -0.062 0.000 0.910 130 L HN 0.184 nan 8.230 nan 0.000 0.439 131 A N 0.215 122.892 122.820 -0.238 0.000 1.986 131 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 131 A C 2.386 179.846 177.584 -0.206 0.000 1.171 131 A CA 1.656 53.414 52.037 -0.466 0.000 0.640 131 A CB -0.450 17.774 19.000 -1.293 0.000 0.811 131 A HN 0.353 nan 8.150 nan 0.000 0.451 132 R N -0.978 119.523 120.500 0.001 0.000 2.112 132 R HA 0.021 4.361 4.340 -0.000 0.000 0.216 132 R C 1.698 178.046 176.300 0.081 0.000 1.080 132 R CA 0.980 57.172 56.100 0.153 0.000 0.996 132 R CB -0.183 30.251 30.300 0.223 0.000 0.902 132 R HN 0.613 nan 8.270 nan 0.000 0.449 133 E N -0.464 119.763 120.200 0.045 0.000 2.472 133 E HA -0.053 4.297 4.350 -0.000 0.000 0.200 133 E C 0.916 177.527 176.600 0.019 0.000 1.046 133 E CA 0.643 57.063 56.400 0.034 0.000 0.871 133 E CB 0.365 30.080 29.700 0.025 0.000 0.806 133 E HN 0.563 nan 8.360 nan 0.000 0.533 134 G N 1.078 109.881 108.800 0.005 0.000 3.330 134 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.197 134 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.197 134 G C -0.323 174.557 174.900 -0.033 0.000 1.284 134 G CA -0.618 44.480 45.100 -0.003 0.000 0.921 134 G HN 0.054 nan 8.290 nan 0.000 0.466 135 K N 2.005 122.377 120.400 -0.046 0.000 2.245 135 K HA 0.496 4.816 4.320 -0.000 0.000 0.281 135 K C 0.247 176.769 176.600 -0.130 0.000 1.079 135 K CA 0.222 56.468 56.287 -0.070 0.000 1.000 135 K CB 0.283 32.753 32.500 -0.049 0.000 1.038 135 K HN 0.419 nan 8.250 nan 0.000 0.430 136 I N 5.422 125.914 120.570 -0.130 0.000 2.357 136 I HA 0.063 4.232 4.170 -0.000 0.000 0.300 136 I C -0.084 175.924 176.117 -0.182 0.000 1.159 136 I CA -0.075 61.119 61.300 -0.176 0.000 1.339 136 I CB -0.222 37.710 38.000 -0.115 0.000 1.458 136 I HN 0.420 nan 8.210 nan 0.000 0.577 137 I N 6.248 126.676 120.570 -0.237 0.000 2.331 137 I HA 0.232 4.401 4.170 -0.000 0.000 0.292 137 I C -0.072 175.888 176.117 -0.260 0.000 0.998 137 I CA -0.337 60.787 61.300 -0.294 0.000 1.267 137 I CB 0.943 38.670 38.000 -0.456 0.000 1.386 137 I HN 0.489 nan 8.210 nan 0.000 0.476 138 N N 5.838 124.403 118.700 -0.226 0.000 2.384 138 N HA 0.739 5.479 4.740 -0.000 0.000 0.301 138 N C -1.055 174.346 175.510 -0.182 0.000 1.133 138 N CA -0.597 52.345 53.050 -0.180 0.000 0.853 138 N CB 1.848 40.257 38.487 -0.130 0.000 1.241 138 N HN 0.381 nan 8.380 nan 0.000 0.502 139 L N 0.791 121.924 121.223 -0.150 0.000 2.256 139 L HA 0.676 5.016 4.340 -0.000 0.000 0.261 139 L C -2.147 174.673 176.870 -0.083 0.000 1.022 139 L CA -2.122 52.649 54.840 -0.114 0.000 0.828 139 L CB 1.541 43.542 42.059 -0.096 0.000 1.374 139 L HN 0.361 nan 8.230 nan 0.000 0.436 140 P HA 0.116 nan 4.420 nan 0.000 0.267 140 P C -2.507 174.763 177.300 -0.050 0.000 1.209 140 P CA -0.786 62.288 63.100 -0.044 0.000 0.763 140 P CB -0.148 31.538 31.700 -0.024 0.000 0.816 141 P HA 0.079 nan 4.420 nan 0.000 0.270 141 P C -0.281 176.982 177.300 -0.063 0.000 1.227 141 P CA 0.245 63.299 63.100 -0.077 0.000 0.788 141 P CB 0.890 32.537 31.700 -0.089 0.000 0.926 142 K N 1.116 121.470 120.400 -0.077 0.000 2.444 142 K HA 0.265 4.585 4.320 -0.000 0.000 0.252 142 K C -0.368 176.183 176.600 -0.081 0.000 0.993 142 K CA -1.161 55.093 56.287 -0.054 0.000 0.847 142 K CB 1.716 34.203 32.500 -0.022 0.000 1.340 142 K HN 0.108 nan 8.250 nan 0.000 0.446 143 R N 1.996 122.466 120.500 -0.050 0.000 3.572 143 R HA 0.077 4.417 4.340 -0.000 0.000 0.186 143 R C -0.469 175.791 176.300 -0.066 0.000 1.727 143 R CA 0.070 56.140 56.100 -0.050 0.000 1.267 143 R CB -1.531 28.761 30.300 -0.013 0.000 1.318 143 R HN 0.312 nan 8.270 nan 0.000 0.718 144 V N 3.181 123.012 119.914 -0.138 0.000 2.322 144 V HA 0.342 4.462 4.120 -0.000 0.000 0.258 144 V C 0.441 176.450 176.094 -0.143 0.000 1.074 144 V CA -1.105 61.102 62.300 -0.155 0.000 0.909 144 V CB 0.274 31.956 31.823 -0.234 0.000 1.090 144 V HN 0.371 nan 8.190 nan 0.000 0.486 145 K N 4.301 124.614 120.400 -0.144 0.000 2.179 145 K HA 0.715 5.034 4.320 -0.000 0.000 0.238 145 K C -0.907 175.446 176.600 -0.411 0.000 1.033 145 K CA -0.740 55.424 56.287 -0.206 0.000 0.926 145 K CB 1.763 34.140 32.500 -0.204 0.000 1.151 145 K HN 0.472 nan 8.250 nan 0.000 0.492 146 I N -0.012 120.300 120.570 -0.430 0.000 2.647 146 I HA 0.227 4.396 4.170 -0.000 0.000 0.295 146 I C -0.099 175.746 176.117 -0.452 0.000 1.078 146 I CA -0.536 60.502 61.300 -0.437 0.000 1.048 146 I CB 1.585 39.504 38.000 -0.135 0.000 1.239 146 I HN 0.511 nan 8.210 nan 0.000 0.421 147 F N 3.187 123.169 119.950 0.055 0.000 2.717 147 F HA 0.349 4.875 4.527 -0.000 0.000 0.297 147 F C 0.490 176.311 175.800 0.034 0.000 1.113 147 F CA -0.427 57.597 58.000 0.040 0.000 1.319 147 F CB 0.017 39.038 39.000 0.035 0.000 1.097 147 F HN 0.400 nan 8.300 nan 0.000 0.595 148 K N -0.622 119.873 120.400 0.158 0.000 2.774 148 K HA 0.553 4.873 4.320 -0.000 0.000 0.283 148 K C -1.619 175.025 176.600 0.072 0.000 1.050 148 K CA -0.705 55.646 56.287 0.106 0.000 0.872 148 K CB 0.922 33.492 32.500 0.116 0.000 1.434 148 K HN 0.004 nan 8.250 nan 0.000 0.372 163 V N -1.735 118.253 119.914 0.124 0.000 3.087 163 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 163 V C -0.353 175.847 176.094 0.177 0.000 1.187 163 V CA -0.987 61.388 62.300 0.126 0.000 0.999 163 V CB 2.664 34.547 31.823 0.100 0.000 1.049 163 V HN 0.733 nan 8.190 nan 0.000 0.431 164 E N 1.204 121.512 120.200 0.179 0.000 2.214 164 E HA 0.799 5.149 4.350 -0.000 0.000 0.274 164 E C -1.672 175.079 176.600 0.252 0.000 0.977 164 E CA -0.732 55.822 56.400 0.257 0.000 0.827 164 E CB 2.270 32.157 29.700 0.312 0.000 1.130 164 E HN 0.863 nan 8.360 nan 0.000 0.394 165 V N 2.339 122.446 119.914 0.320 0.000 3.178 165 V HA 0.404 4.524 4.120 -0.000 0.000 0.302 165 V C -0.944 175.322 176.094 0.287 0.000 1.262 165 V CA -0.374 62.006 62.300 0.133 0.000 1.030 165 V CB 2.453 34.349 31.823 0.120 0.000 1.074 165 V HN 0.926 nan 8.190 nan 0.000 0.438 166 S N 5.022 120.769 115.700 0.079 0.000 2.632 166 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 166 S C -2.644 172.031 174.600 0.124 0.000 1.260 166 S CA -1.158 57.178 58.200 0.227 0.000 1.010 166 S CB 1.286 64.551 63.200 0.109 0.000 0.965 166 S HN 0.752 nan 8.310 nan 0.000 0.534 167 P HA 0.173 nan 4.420 nan 0.000 0.269 167 P C 1.056 178.369 177.300 0.021 0.000 1.217 167 P CA 0.956 64.094 63.100 0.063 0.000 0.783 167 P CB -0.117 31.619 31.700 0.059 0.000 0.898 168 G N 1.257 110.042 108.800 -0.025 0.000 2.186 168 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.266 168 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.266 168 G C 0.203 175.068 174.900 -0.058 0.000 0.982 168 G CA 0.610 45.672 45.100 -0.063 0.000 0.670 168 G HN 0.664 nan 8.290 nan 0.000 0.533 169 T N 1.294 115.812 114.554 -0.060 0.000 2.794 169 T HA 0.436 4.785 4.350 -0.000 0.000 0.304 169 T C -0.100 174.569 174.700 -0.052 0.000 0.973 169 T CA -0.262 61.829 62.100 -0.015 0.000 0.972 169 T CB 0.213 69.062 68.868 -0.031 0.000 0.952 169 T HN 0.219 nan 8.240 nan 0.000 0.509 170 Y N 3.082 123.350 120.300 -0.053 0.000 2.637 170 Y HA 0.123 4.672 4.550 -0.000 0.000 0.350 170 Y C 1.398 177.254 175.900 -0.073 0.000 1.069 170 Y CA -1.120 56.949 58.100 -0.051 0.000 1.397 170 Y CB -0.342 38.114 38.460 -0.007 0.000 1.163 170 Y HN 0.519 nan 8.280 nan 0.000 0.527 171 I N 1.582 122.111 120.570 -0.069 0.000 2.423 171 I HA -0.222 3.947 4.170 -0.000 0.000 0.254 171 I C 1.684 177.811 176.117 0.016 0.000 1.151 171 I CA 0.948 62.185 61.300 -0.105 0.000 1.421 171 I CB -0.486 37.314 38.000 -0.333 0.000 1.079 171 I HN 0.525 nan 8.210 nan 0.000 0.431 193 R N 2.860 123.203 120.500 -0.261 0.000 2.723 193 R HA 0.058 4.398 4.340 -0.000 0.000 0.358 193 R C 1.042 177.183 176.300 -0.266 0.000 0.966 193 R CA 0.752 56.537 56.100 -0.525 0.000 1.022 193 R CB 0.077 30.131 30.300 -0.409 0.000 0.945 193 R HN 0.763 nan 8.270 nan 0.000 0.420 194 E N 1.172 121.239 120.200 -0.222 0.000 2.385 194 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 194 E C -0.403 176.155 176.600 -0.070 0.000 1.013 194 E CA 0.736 57.084 56.400 -0.087 0.000 0.866 194 E CB 0.322 29.999 29.700 -0.038 0.000 0.832 194 E HN 0.658 nan 8.360 nan 0.000 0.500 195 S N -0.710 114.920 115.700 -0.116 0.000 2.584 195 S HA 0.183 4.653 4.470 -0.000 0.000 0.282 195 S C -0.647 173.910 174.600 -0.072 0.000 1.138 195 S CA -0.902 57.263 58.200 -0.058 0.000 0.987 195 S CB 1.085 64.268 63.200 -0.029 0.000 1.137 195 S HN -0.098 nan 8.310 nan 0.000 0.457 196 V N 3.726 123.619 119.914 -0.036 0.000 2.112 196 V HA 0.711 4.831 4.120 -0.000 0.000 0.271 196 V C 1.397 177.481 176.094 -0.016 0.000 1.465 196 V CA 0.805 63.090 62.300 -0.024 0.000 1.419 196 V CB -0.867 30.946 31.823 -0.017 0.000 1.409 196 V HN 1.661 nan 8.190 nan 0.000 0.495 197 G N 4.544 113.299 108.800 -0.076 0.000 2.516 197 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 197 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 197 G C -1.533 173.287 174.900 -0.133 0.000 1.165 197 G CA 0.050 45.039 45.100 -0.184 0.000 1.013 197 G HN 0.370 nan 8.290 nan 0.000 0.590 198 P HA 0.018 nan 4.420 nan 0.000 0.220 198 P C 0.355 177.618 177.300 -0.063 0.000 1.152 198 P CA 0.936 63.977 63.100 -0.099 0.000 0.812 198 P CB -0.250 31.414 31.700 -0.059 0.000 0.792 199 H N 1.854 120.958 119.070 0.056 0.000 3.226 199 H HA 0.012 4.568 4.556 -0.000 0.000 0.260 199 H C 1.586 176.911 175.328 -0.004 0.000 0.967 199 H CA 0.677 56.741 56.048 0.026 0.000 1.435 199 H CB -0.280 29.480 29.762 -0.004 0.000 1.533 199 H HN 0.247 nan 8.280 nan 0.000 0.525 200 T N 0.063 114.686 114.554 0.116 0.000 5.744 200 T HA -0.031 4.318 4.350 -0.000 0.000 0.434 200 T C 1.552 176.283 174.700 0.051 0.000 0.921 200 T CA 0.673 62.810 62.100 0.061 0.000 0.879 200 T CB 0.367 69.267 68.868 0.053 0.000 1.189 200 T HN 0.596 nan 8.240 nan 0.000 0.374 201 I N -1.938 118.661 120.570 0.049 0.000 4.922 201 I HA 0.265 4.435 4.170 -0.000 0.000 0.331 201 I C 1.943 178.104 176.117 0.074 0.000 1.260 201 I CA 0.038 61.376 61.300 0.063 0.000 1.366 201 I CB 0.546 38.582 38.000 0.060 0.000 1.386 201 I HN 0.424 nan 8.210 nan 0.000 0.483 202 E N 1.553 121.781 120.200 0.047 0.000 2.400 202 E HA -0.105 4.244 4.350 -0.000 0.000 0.195 202 E C 1.546 178.161 176.600 0.026 0.000 1.012 202 E CA 0.822 57.239 56.400 0.028 0.000 0.875 202 E CB 0.238 29.948 29.700 0.016 0.000 0.859 202 E HN 0.731 nan 8.360 nan 0.000 0.498 203 E N 0.489 120.711 120.200 0.038 0.000 2.482 203 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 203 E C 1.149 177.766 176.600 0.028 0.000 1.047 203 E CA 0.300 56.722 56.400 0.038 0.000 0.869 203 E CB -0.039 29.698 29.700 0.061 0.000 0.836 203 E HN 0.033 nan 8.360 nan 0.000 0.520 204 S N 0.732 116.454 115.700 0.036 0.000 2.592 204 S HA 0.174 4.644 4.470 -0.000 0.000 0.247 204 S C 0.077 174.693 174.600 0.027 0.000 1.322 204 S CA -0.319 57.902 58.200 0.035 0.000 0.973 204 S CB 0.489 63.745 63.200 0.093 0.000 0.971 204 S HN 0.358 nan 8.310 nan 0.000 0.545 205 L N 0.168 121.419 121.223 0.047 0.000 2.666 205 L HA 0.448 4.787 4.340 -0.000 0.000 0.259 205 L C -1.497 175.416 176.870 0.071 0.000 0.919 205 L CA -0.345 54.512 54.840 0.029 0.000 0.927 205 L CB 1.856 43.913 42.059 -0.004 0.000 1.423 205 L HN 0.845 nan 8.230 nan 0.000 0.426 206 N N 3.560 122.296 118.700 0.060 0.000 2.645 206 N HA 0.166 4.906 4.740 -0.000 0.000 0.233 206 N C 1.190 176.734 175.510 0.056 0.000 1.058 206 N CA 0.325 53.447 53.050 0.119 0.000 0.942 206 N CB 1.220 39.757 38.487 0.083 0.000 1.210 206 N HN 0.709 nan 8.380 nan 0.000 0.512 207 V N 1.608 121.509 119.914 -0.023 0.000 2.469 207 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 207 V C 1.370 177.333 176.094 -0.219 0.000 1.064 207 V CA 1.270 63.464 62.300 -0.176 0.000 1.066 207 V CB -1.142 30.481 31.823 -0.333 0.000 0.667 207 V HN 0.373 nan 8.190 nan 0.000 0.461 208 F N 1.158 121.119 119.950 0.018 0.000 2.802 208 F HA 0.238 4.765 4.527 -0.001 0.000 0.302 208 F C 1.966 177.769 175.800 0.005 0.000 1.211 208 F CA 0.887 58.893 58.000 0.010 0.000 1.431 208 F CB -0.445 38.566 39.000 0.019 0.000 1.114 208 F HN 0.318 nan 8.300 nan 0.000 0.567 209 E N -1.262 118.998 120.200 0.102 0.000 2.653 209 E HA 0.291 4.641 4.350 -0.000 0.000 0.218 209 E C 0.644 177.254 176.600 0.017 0.000 0.911 209 E CA -0.092 56.345 56.400 0.061 0.000 1.355 209 E CB 0.504 30.236 29.700 0.054 0.000 1.314 209 E HN 0.146 nan 8.360 nan 0.000 0.686 210 A N 1.292 124.108 122.820 -0.006 0.000 2.252 210 A HA 0.805 5.125 4.320 -0.000 0.000 0.305 210 A C -0.045 177.522 177.584 -0.029 0.000 1.097 210 A CA -0.037 51.987 52.037 -0.021 0.000 0.849 210 A CB 0.776 19.756 19.000 -0.033 0.000 1.142 210 A HN 0.149 nan 8.150 nan 0.000 0.499 211 A N 0.326 123.130 122.820 -0.027 0.000 2.288 211 A HA 0.732 5.052 4.320 -0.000 0.000 0.328 211 A C -1.921 175.642 177.584 -0.035 0.000 1.123 211 A CA -1.749 50.271 52.037 -0.027 0.000 0.861 211 A CB 0.262 19.250 19.000 -0.019 0.000 1.272 211 A HN 0.472 nan 8.150 nan 0.000 0.490 212 P HA -0.215 nan 4.420 nan 0.000 0.216 212 P C 0.675 177.954 177.300 -0.035 0.000 1.154 212 P CA 2.035 65.113 63.100 -0.037 0.000 0.865 212 P CB 0.228 31.909 31.700 -0.032 0.000 0.789 213 E N -0.790 119.393 120.200 -0.028 0.000 2.076 213 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 213 E C 2.056 178.640 176.600 -0.026 0.000 0.979 213 E CA 0.781 57.166 56.400 -0.026 0.000 0.807 213 E CB -0.769 28.919 29.700 -0.020 0.000 0.761 213 E HN 0.363 nan 8.360 nan 0.000 0.454 214 E N 0.721 120.906 120.200 -0.025 0.000 2.118 214 E HA -0.214 4.135 4.350 -0.000 0.000 0.195 214 E C 1.860 178.443 176.600 -0.028 0.000 0.992 214 E CA 1.091 57.477 56.400 -0.023 0.000 0.804 214 E CB -0.053 29.634 29.700 -0.022 0.000 0.741 214 E HN 0.275 nan 8.360 nan 0.000 0.458 215 I N 0.665 121.213 120.570 -0.036 0.000 2.286 215 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 215 I C 2.212 178.305 176.117 -0.039 0.000 1.104 215 I CA 0.991 62.266 61.300 -0.043 0.000 1.397 215 I CB -0.294 37.672 38.000 -0.057 0.000 1.072 215 I HN 0.109 nan 8.210 nan 0.000 0.417 216 E N 1.072 121.249 120.200 -0.038 0.000 2.160 216 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 216 E C 1.815 178.398 176.600 -0.030 0.000 0.991 216 E CA 0.996 57.373 56.400 -0.038 0.000 0.810 216 E CB -0.179 29.498 29.700 -0.039 0.000 0.742 216 E HN 0.522 nan 8.360 nan 0.000 0.466 217 N N 0.988 119.673 118.700 -0.025 0.000 2.058 217 N HA -0.139 4.600 4.740 -0.000 0.000 0.191 217 N C 1.544 177.045 175.510 -0.016 0.000 1.037 217 N CA 0.911 53.950 53.050 -0.018 0.000 0.848 217 N CB -0.262 38.216 38.487 -0.015 0.000 1.021 217 N HN -0.040 nan 8.380 nan 0.000 0.422 218 R N 1.042 121.531 120.500 -0.019 0.000 2.346 218 R HA 0.202 4.542 4.340 -0.000 0.000 0.208 218 R C 0.245 176.531 176.300 -0.023 0.000 1.052 218 R CA -0.121 55.968 56.100 -0.018 0.000 1.116 218 R CB -0.886 29.401 30.300 -0.022 0.000 1.003 218 R HN 0.352 nan 8.270 nan 0.000 0.482 219 I N 0.615 121.172 120.570 -0.022 0.000 2.365 219 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 219 I C -0.401 175.711 176.117 -0.008 0.000 1.004 219 I CA -0.650 60.637 61.300 -0.021 0.000 1.311 219 I CB 0.798 38.784 38.000 -0.024 0.000 1.401 219 I HN -0.013 nan 8.210 nan 0.000 0.491 220 I N 10.336 130.905 120.570 -0.002 0.000 2.322 220 I HA 0.253 4.422 4.170 -0.000 0.000 0.292 220 I C -1.828 174.291 176.117 0.004 0.000 1.060 220 I CA -1.799 59.511 61.300 0.017 0.000 1.309 220 I CB 0.516 38.548 38.000 0.052 0.000 1.415 220 I HN 0.436 nan 8.210 nan 0.000 0.492 221 P HA -0.133 nan 4.420 nan 0.000 0.271 221 P C 0.763 178.022 177.300 -0.069 0.000 1.233 221 P CA -0.218 62.867 63.100 -0.025 0.000 0.795 221 P CB 1.165 32.853 31.700 -0.021 0.000 0.936 222 L N 0.936 122.086 121.223 -0.123 0.000 2.265 222 L HA -0.148 4.191 4.340 -0.000 0.000 0.215 222 L C 2.115 178.797 176.870 -0.313 0.000 1.117 222 L CA 1.893 56.572 54.840 -0.268 0.000 0.782 222 L CB -0.790 41.031 42.059 -0.397 0.000 0.914 222 L HN 0.365 nan 8.230 nan 0.000 0.441 223 E N -1.359 118.719 120.200 -0.204 0.000 2.442 223 E HA -0.025 4.324 4.350 -0.000 0.000 0.195 223 E C 1.223 177.824 176.600 0.001 0.000 1.030 223 E CA 0.089 56.403 56.400 -0.143 0.000 0.869 223 E CB 0.247 29.916 29.700 -0.052 0.000 0.857 223 E HN 0.228 nan 8.360 nan 0.000 0.505 224 K N -0.013 120.372 120.400 -0.025 0.000 2.373 224 K HA 0.174 4.494 4.320 -0.000 0.000 0.202 224 K C -0.117 176.478 176.600 -0.009 0.000 1.025 224 K CA -0.029 56.261 56.287 0.006 0.000 1.115 224 K CB 0.420 32.932 32.500 0.020 0.000 0.858 224 K HN 0.075 nan 8.250 nan 0.000 0.525 225 C N 0.795 120.059 119.300 -0.060 0.000 2.382 225 C HA 0.424 4.884 4.460 -0.000 0.000 0.363 225 C C 0.616 175.449 174.990 -0.262 0.000 1.213 225 C CA -0.821 58.160 59.018 -0.063 0.000 2.363 225 C CB -0.235 27.481 27.740 -0.039 0.000 2.397 225 C HN 0.553 nan 8.230 nan 0.000 0.573 226 L N 2.173 123.113 121.223 -0.470 0.000 3.162 226 L HA -0.179 4.160 4.340 -0.000 0.000 0.673 226 L C 0.923 177.237 176.870 -0.927 0.000 1.045 226 L CA 0.096 54.172 54.840 -1.272 0.000 1.297 226 L CB -1.181 40.273 42.059 -1.008 0.000 1.732 226 L HN 0.830 nan 8.230 nan 0.000 0.855 227 E N 1.089 120.882 120.200 -0.678 0.000 2.028 227 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 227 E C 1.048 177.618 176.600 -0.050 0.000 0.988 227 E CA 1.934 58.262 56.400 -0.121 0.000 0.799 227 E CB 0.020 29.822 29.700 0.169 0.000 0.755 227 E HN 0.705 nan 8.360 nan 0.000 0.447 228 W N 0.618 121.929 121.300 0.019 0.000 1.900 228 W HA 0.293 4.953 4.660 -0.000 0.000 0.357 228 W C -0.266 176.275 176.519 0.036 0.000 1.390 228 W CA -0.953 56.407 57.345 0.026 0.000 1.428 228 W CB 0.060 29.542 29.460 0.036 0.000 1.295 228 W HN -0.118 nan 8.180 nan 0.000 0.666 229 L N -1.022 120.298 121.223 0.162 0.000 2.492 229 L HA -0.185 4.155 4.340 -0.000 0.000 0.539 229 L C -2.069 174.803 176.870 0.004 0.000 1.002 229 L CA -0.838 54.033 54.840 0.053 0.000 1.255 229 L CB -1.223 40.776 42.059 -0.101 0.000 1.655 229 L HN 0.332 nan 8.230 nan 0.000 0.843 230 P HA 0.014 nan 4.420 nan 0.000 0.271 230 P C -0.457 176.835 177.300 -0.014 0.000 1.228 230 P CA 0.120 63.216 63.100 -0.007 0.000 0.797 230 P CB 0.333 32.021 31.700 -0.020 0.000 0.914 231 R N -0.619 119.842 120.500 -0.065 0.000 2.681 231 R HA 0.391 4.731 4.340 -0.000 0.000 0.277 231 R C -0.603 175.629 176.300 -0.113 0.000 1.563 231 R CA -0.725 55.330 56.100 -0.074 0.000 1.673 231 R CB -0.436 29.712 30.300 -0.253 0.000 1.258 231 R HN 0.202 nan 8.270 nan 0.000 0.650 232 V N -0.752 119.131 119.914 -0.052 0.000 2.740 232 V HA 0.358 4.477 4.120 -0.000 0.000 0.303 232 V C 0.301 176.395 176.094 0.000 0.000 1.054 232 V CA -0.555 61.693 62.300 -0.088 0.000 1.106 232 V CB 1.432 33.187 31.823 -0.113 0.000 0.957 232 V HN 0.304 nan 8.190 nan 0.000 0.486 233 V N 6.532 126.431 119.914 -0.024 0.000 2.443 233 V HA 0.642 4.762 4.120 -0.000 0.000 0.293 233 V C 0.181 176.268 176.094 -0.011 0.000 1.021 233 V CA 0.077 62.394 62.300 0.029 0.000 0.848 233 V CB 1.717 33.548 31.823 0.014 0.000 0.998 233 V HN 1.354 nan 8.190 nan 0.000 0.424 234 V N 4.851 124.743 119.914 -0.037 0.000 3.698 234 V HA 0.566 4.686 4.120 -0.000 0.000 0.280 234 V C 0.466 176.510 176.094 -0.084 0.000 0.995 234 V CA -0.399 61.798 62.300 -0.171 0.000 1.000 234 V CB 0.286 32.025 31.823 -0.140 0.000 1.248 234 V HN 0.875 nan 8.190 nan 0.000 0.429 235 H N 0.474 119.577 119.070 0.055 0.000 2.551 235 H HA 0.300 4.856 4.556 -0.000 0.000 0.358 235 H C 0.782 176.136 175.328 0.044 0.000 1.151 235 H CA -0.394 55.684 56.048 0.051 0.000 1.374 235 H CB 0.969 30.762 29.762 0.050 0.000 1.473 235 H HN 0.639 nan 8.280 nan 0.000 0.574 236 Q N 1.445 121.344 119.800 0.166 0.000 2.576 236 Q HA -0.123 4.216 4.340 -0.000 0.000 0.218 236 Q C 0.926 176.977 176.000 0.085 0.000 0.983 236 Q CA 0.958 56.821 55.803 0.099 0.000 0.920 236 Q CB 0.075 28.858 28.738 0.076 0.000 0.973 236 Q HN 0.703 nan 8.270 nan 0.000 0.528 237 E N -1.317 118.950 120.200 0.111 0.000 2.086 237 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 237 E C 1.423 178.062 176.600 0.065 0.000 0.975 237 E CA 0.722 57.172 56.400 0.084 0.000 0.813 237 E CB 0.165 29.925 29.700 0.099 0.000 0.768 237 E HN 0.081 nan 8.360 nan 0.000 0.457 238 S N 0.704 116.445 115.700 0.067 0.000 2.660 238 S HA -0.010 4.459 4.470 -0.000 0.000 0.223 238 S C 1.399 176.012 174.600 0.021 0.000 0.963 238 S CA 0.382 58.603 58.200 0.035 0.000 0.932 238 S CB -0.045 63.164 63.200 0.016 0.000 0.775 238 S HN 0.223 nan 8.310 nan 0.000 0.531 239 T N 1.334 115.905 114.554 0.028 0.000 3.072 239 T HA 0.045 4.394 4.350 -0.000 0.000 0.266 239 T C 1.621 176.326 174.700 0.009 0.000 1.127 239 T CA 0.760 62.871 62.100 0.018 0.000 1.107 239 T CB 0.020 68.903 68.868 0.026 0.000 0.910 239 T HN 0.120 nan 8.240 nan 0.000 0.513 240 K N 0.177 120.584 120.400 0.011 0.000 2.372 240 K HA 0.353 4.673 4.320 -0.000 0.000 0.200 240 K C 1.437 178.037 176.600 0.001 0.000 1.022 240 K CA -0.013 56.277 56.287 0.005 0.000 1.125 240 K CB 0.092 32.597 32.500 0.009 0.000 0.855 240 K HN 0.379 nan 8.250 nan 0.000 0.524 241 M N -0.639 118.961 119.600 0.000 0.000 2.755 241 M HA 0.148 4.628 4.480 -0.000 0.000 0.247 241 M C 1.590 177.880 176.300 -0.016 0.000 1.275 241 M CA 0.811 56.109 55.300 -0.004 0.000 1.252 241 M CB 0.118 32.720 32.600 0.004 0.000 1.215 241 M HN -0.057 nan 8.290 nan 0.000 0.527 242 I N 1.144 121.702 120.570 -0.021 0.000 2.335 242 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 242 I C 0.711 176.801 176.117 -0.046 0.000 1.129 242 I CA 0.780 62.058 61.300 -0.037 0.000 1.402 242 I CB -0.377 37.600 38.000 -0.039 0.000 1.069 242 I HN 0.272 nan 8.210 nan 0.000 0.424 243 L N 1.449 122.650 121.223 -0.036 0.000 2.955 243 L HA 0.074 4.413 4.340 -0.000 0.000 0.238 243 L C 0.688 177.536 176.870 -0.038 0.000 1.359 243 L CA 0.849 55.664 54.840 -0.042 0.000 1.214 243 L CB -1.172 40.870 42.059 -0.028 0.000 1.600 243 L HN 0.281 nan 8.230 nan 0.000 0.442 244 N N -1.300 117.376 118.700 -0.040 0.000 1.844 244 N HA 0.184 4.923 4.740 -0.000 0.000 0.232 244 N C 0.213 175.702 175.510 -0.035 0.000 1.452 244 N CA 0.770 53.800 53.050 -0.033 0.000 0.701 244 N CB 0.610 39.085 38.487 -0.021 0.000 1.038 244 N HN 0.242 nan 8.380 nan 0.000 0.573 245 G N -0.349 108.426 108.800 -0.041 0.000 2.240 245 G HA2 0.288 4.248 3.960 -0.000 0.000 0.199 245 G HA3 0.288 4.248 3.960 -0.000 0.000 0.199 245 G C -0.569 174.310 174.900 -0.036 0.000 1.342 245 G CA 0.319 45.395 45.100 -0.040 0.000 1.145 245 G HN 0.837 nan 8.290 nan 0.000 0.477 246 S N -1.503 114.181 115.700 -0.027 0.000 3.109 246 S HA -0.064 4.406 4.470 -0.000 0.000 0.632 246 S C 0.103 174.682 174.600 -0.035 0.000 2.927 246 S CA 1.592 59.780 58.200 -0.019 0.000 3.233 246 S CB -0.845 62.349 63.200 -0.009 0.000 0.325 246 S HN 1.313 nan 8.310 nan 0.000 1.720 247 Q N -0.951 118.829 119.800 -0.033 0.000 2.943 247 Q HA 0.693 5.032 4.340 -0.000 0.000 0.341 247 Q C -1.374 174.579 176.000 -0.078 0.000 0.858 247 Q CA -0.632 55.127 55.803 -0.073 0.000 0.804 247 Q CB 0.901 29.576 28.738 -0.105 0.000 1.399 247 Q HN 0.599 nan 8.270 nan 0.000 0.511 248 I N 1.046 121.530 120.570 -0.144 0.000 2.382 248 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 248 I C -0.188 175.804 176.117 -0.209 0.000 1.002 248 I CA -0.277 60.945 61.300 -0.131 0.000 1.135 248 I CB 1.106 39.031 38.000 -0.125 0.000 1.288 248 I HN 0.300 nan 8.210 nan 0.000 0.448 249 H N 3.358 122.381 119.070 -0.078 0.000 2.812 249 H HA 0.386 4.942 4.556 -0.000 0.000 0.355 249 H C 0.603 175.887 175.328 -0.073 0.000 1.207 249 H CA -0.762 55.242 56.048 -0.073 0.000 1.217 249 H CB 2.310 32.047 29.762 -0.042 0.000 1.874 249 H HN 0.505 nan 8.280 nan 0.000 0.581 250 L N 1.069 122.405 121.223 0.189 0.000 2.187 250 L HA -0.116 4.224 4.340 -0.000 0.000 0.213 250 L C 1.043 177.976 176.870 0.105 0.000 1.100 250 L CA 1.784 56.686 54.840 0.104 0.000 0.765 250 L CB -0.417 41.733 42.059 0.152 0.000 0.904 250 L HN 0.588 nan 8.230 nan 0.000 0.437 251 E N -1.434 118.824 120.200 0.096 0.000 2.320 251 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 251 E C 1.051 177.708 176.600 0.094 0.000 1.100 251 E CA 0.126 56.593 56.400 0.112 0.000 1.009 251 E CB -0.024 29.723 29.700 0.078 0.000 1.145 251 E HN 0.584 nan 8.360 nan 0.000 0.454 252 M N -0.609 118.976 119.600 -0.025 0.000 2.102 252 M HA 0.143 4.623 4.480 -0.000 0.000 0.199 252 M C 0.178 176.155 176.300 -0.538 0.000 1.558 252 M CA -0.105 55.061 55.300 -0.224 0.000 0.982 252 M CB 0.516 33.051 32.600 -0.108 0.000 1.521 252 M HN -0.017 nan 8.290 nan 0.000 0.571 253 L N 2.334 123.379 121.223 -0.297 0.000 2.628 253 L HA -0.136 4.204 4.340 -0.000 0.000 0.292 253 L C 1.142 177.914 176.870 -0.163 0.000 1.250 253 L CA 0.758 55.403 54.840 -0.325 0.000 0.892 253 L CB 0.027 41.760 42.059 -0.544 0.000 1.138 253 L HN 0.361 nan 8.230 nan 0.000 0.502 254 K N 1.739 122.136 120.400 -0.005 0.000 2.403 254 K HA 0.146 4.466 4.320 -0.000 0.000 0.199 254 K C 0.365 177.235 176.600 0.450 0.000 1.199 254 K CA -0.066 56.418 56.287 0.328 0.000 0.924 254 K CB 0.650 33.326 32.500 0.292 0.000 1.137 254 K HN 0.685 nan 8.250 nan 0.000 0.510 255 E N -0.579 119.784 120.200 0.273 0.000 2.207 255 E HA 0.089 4.438 4.350 -0.000 0.000 0.270 255 E C -0.190 176.582 176.600 0.287 0.000 0.927 255 E CA -0.854 55.731 56.400 0.308 0.000 0.799 255 E CB 0.902 30.652 29.700 0.082 0.000 1.172 255 E HN 0.225 nan 8.360 nan 0.000 0.404 256 W N 1.881 123.082 121.300 -0.164 0.000 2.924 256 W HA 0.015 4.675 4.660 -0.000 0.000 0.273 256 W C 0.546 176.825 176.519 -0.400 0.000 1.046 256 W CA 0.270 57.433 57.345 -0.303 0.000 1.788 256 W CB 0.370 29.702 29.460 -0.212 0.000 1.127 256 W HN 0.689 nan 8.180 nan 0.000 0.571 257 D N -0.509 119.892 120.400 0.002 0.000 2.978 257 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 257 D C 0.404 176.638 176.300 -0.111 0.000 1.093 257 D CA 2.004 55.956 54.000 -0.080 0.000 1.006 257 D CB -1.354 39.367 40.800 -0.131 0.000 1.116 257 D HN 0.375 nan 8.370 nan 0.000 0.419 258 G N 0.041 108.770 108.800 -0.119 0.000 3.168 258 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.268 258 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.268 258 G C 0.347 175.177 174.900 -0.116 0.000 0.800 258 G CA 0.253 45.307 45.100 -0.076 0.000 0.765 258 G HN 0.271 nan 8.290 nan 0.000 0.368 259 F N 1.978 121.966 119.950 0.064 0.000 2.033 259 F HA 0.650 5.177 4.527 -0.000 0.000 0.215 259 F C 1.720 177.546 175.800 0.044 0.000 0.855 259 F CA 0.652 58.669 58.000 0.028 0.000 1.163 259 F CB 0.045 39.041 39.000 -0.006 0.000 2.041 259 F HN 0.574 nan 8.300 nan 0.000 0.590 260 K N -1.239 119.340 120.400 0.299 0.000 2.979 260 K HA 0.182 4.502 4.320 -0.000 0.000 0.274 260 K C 0.241 176.908 176.600 0.111 0.000 2.540 260 K CA 0.531 56.916 56.287 0.162 0.000 1.434 260 K CB -0.048 32.529 32.500 0.128 0.000 2.788 260 K HN 0.419 nan 8.250 nan 0.000 0.378 261 K N -1.509 118.936 120.400 0.076 0.000 2.797 261 K HA 0.274 4.594 4.320 -0.000 0.000 0.296 261 K C 0.655 177.260 176.600 0.007 0.000 2.593 261 K CA 0.839 57.138 56.287 0.021 0.000 1.373 261 K CB -0.810 31.705 32.500 0.024 0.000 3.057 261 K HN 0.219 nan 8.250 nan 0.000 0.527 262 G N 1.741 110.552 108.800 0.018 0.000 3.262 262 G HA2 0.044 4.003 3.960 -0.000 0.000 0.222 262 G HA3 0.044 4.003 3.960 -0.000 0.000 0.222 262 G C -0.201 174.726 174.900 0.045 0.000 1.269 262 G CA 0.258 45.368 45.100 0.017 0.000 1.032 262 G HN 0.366 nan 8.290 nan 0.000 0.502 263 E N -0.192 120.048 120.200 0.067 0.000 2.319 263 E HA 0.423 4.772 4.350 -0.000 0.000 0.268 263 E C -0.472 176.203 176.600 0.124 0.000 1.050 263 E CA -0.633 55.833 56.400 0.111 0.000 0.878 263 E CB 1.365 31.147 29.700 0.137 0.000 1.066 263 E HN -0.056 nan 8.360 nan 0.000 0.406 264 V N 3.840 123.856 119.914 0.170 0.000 2.532 264 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 264 V C 0.076 176.259 176.094 0.148 0.000 1.041 264 V CA -0.560 61.849 62.300 0.181 0.000 0.926 264 V CB 1.108 33.123 31.823 0.319 0.000 0.992 264 V HN 0.565 nan 8.190 nan 0.000 0.457 265 V N 2.259 122.243 119.914 0.117 0.000 3.102 265 V HA 0.719 4.838 4.120 -0.000 0.000 0.312 265 V C -0.680 175.451 176.094 0.060 0.000 1.135 265 V CA -1.325 61.043 62.300 0.113 0.000 1.022 265 V CB 2.291 34.253 31.823 0.231 0.000 1.056 265 V HN 0.788 nan 8.190 nan 0.000 0.436 266 R N 1.043 121.592 120.500 0.082 0.000 2.246 266 R HA 0.653 4.993 4.340 -0.000 0.000 0.332 266 R C -1.175 175.258 176.300 0.222 0.000 0.974 266 R CA -0.554 55.608 56.100 0.103 0.000 0.837 266 R CB 1.803 32.213 30.300 0.183 0.000 1.145 266 R HN 0.665 nan 8.270 nan 0.000 0.467 267 V N 5.766 125.743 119.914 0.105 0.000 2.356 267 V HA 0.179 4.298 4.120 -0.000 0.000 0.258 267 V C -0.020 176.140 176.094 0.110 0.000 1.065 267 V CA -0.021 62.352 62.300 0.121 0.000 0.935 267 V CB -0.631 31.213 31.823 0.036 0.000 1.061 267 V HN 0.492 nan 8.190 nan 0.000 0.484 268 F N 3.402 123.332 119.950 -0.034 0.000 2.375 268 F HA 0.504 5.031 4.527 -0.000 0.000 0.317 268 F C 0.769 176.557 175.800 -0.020 0.000 1.124 268 F CA -0.900 57.082 58.000 -0.029 0.000 1.050 268 F CB 0.864 39.843 39.000 -0.036 0.000 1.314 268 F HN 0.578 nan 8.300 nan 0.000 0.511 269 N N -1.160 117.665 118.700 0.207 0.000 2.518 269 N HA 0.250 4.989 4.740 -0.000 0.000 0.284 269 N C -0.023 175.566 175.510 0.132 0.000 1.230 269 N CA -0.688 52.435 53.050 0.121 0.000 0.941 269 N CB 0.338 38.871 38.487 0.076 0.000 1.219 269 N HN 0.559 nan 8.380 nan 0.000 0.560 270 E N -0.937 119.325 120.200 0.102 0.000 2.265 270 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 270 E C 0.574 177.219 176.600 0.074 0.000 0.996 270 E CA 0.952 57.405 56.400 0.088 0.000 0.832 270 E CB 0.017 29.770 29.700 0.089 0.000 0.756 270 E HN 0.622 nan 8.360 nan 0.000 0.491 271 E N -0.400 119.848 120.200 0.079 0.000 2.046 271 E HA -0.081 4.268 4.350 -0.000 0.000 0.190 271 E C 1.248 177.902 176.600 0.089 0.000 0.982 271 E CA 1.449 57.889 56.400 0.068 0.000 0.800 271 E CB 0.182 29.915 29.700 0.056 0.000 0.756 271 E HN 0.282 nan 8.360 nan 0.000 0.449 272 G N -0.343 108.550 108.800 0.156 0.000 2.507 272 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.205 272 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.205 272 G C -0.093 175.003 174.900 0.326 0.000 0.996 272 G CA -0.110 45.151 45.100 0.269 0.000 0.776 272 G HN 0.203 nan 8.290 nan 0.000 0.532 273 R N 0.810 121.392 120.500 0.136 0.000 2.265 273 R HA 0.561 4.901 4.340 -0.000 0.000 0.314 273 R C -0.114 176.013 176.300 -0.289 0.000 1.053 273 R CA -0.730 55.338 56.100 -0.054 0.000 0.931 273 R CB 0.589 30.870 30.300 -0.032 0.000 1.024 273 R HN 0.214 nan 8.270 nan 0.000 0.457 274 L N 5.744 126.624 121.223 -0.570 0.000 2.456 274 L HA 0.038 4.377 4.340 -0.000 0.000 0.277 274 L C 0.255 176.942 176.870 -0.305 0.000 1.124 274 L CA 0.256 54.618 54.840 -0.797 0.000 0.880 274 L CB 0.619 42.157 42.059 -0.867 0.000 1.192 274 L HN 0.829 nan 8.230 nan 0.000 0.463 275 L N 5.208 126.322 121.223 -0.182 0.000 2.071 275 L HA 0.445 4.784 4.340 -0.000 0.000 0.201 275 L C 0.730 177.650 176.870 0.083 0.000 1.076 275 L CA 1.449 56.276 54.840 -0.022 0.000 0.755 275 L CB -0.557 41.487 42.059 -0.025 0.000 0.915 275 L HN 0.803 nan 8.230 nan 0.000 0.445 276 A N -1.414 121.440 122.820 0.056 0.000 2.577 276 A HA 0.518 4.838 4.320 -0.000 0.000 0.297 276 A C -1.418 176.185 177.584 0.033 0.000 1.060 276 A CA -0.586 51.462 52.037 0.019 0.000 0.697 276 A CB 0.562 19.506 19.000 -0.093 0.000 1.281 276 A HN 0.008 nan 8.150 nan 0.000 0.402 277 L N 1.847 123.094 121.223 0.040 0.000 2.360 277 L HA 0.542 4.882 4.340 -0.000 0.000 0.276 277 L C 0.772 177.629 176.870 -0.021 0.000 1.121 277 L CA 0.055 54.896 54.840 0.001 0.000 0.845 277 L CB 1.079 43.103 42.059 -0.058 0.000 1.143 277 L HN 0.916 nan 8.230 nan 0.000 0.452 278 A N 3.860 126.679 122.820 -0.001 0.000 2.389 278 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 278 A C -0.934 176.650 177.584 0.001 0.000 1.186 278 A CA -0.557 51.468 52.037 -0.019 0.000 0.828 278 A CB 1.721 20.693 19.000 -0.046 0.000 1.369 278 A HN 0.687 nan 8.150 nan 0.000 0.446 279 E N -0.364 119.803 120.200 -0.054 0.000 2.248 279 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 279 E C -0.701 175.790 176.600 -0.181 0.000 0.877 279 E CA -0.885 55.480 56.400 -0.059 0.000 0.759 279 E CB 1.893 31.569 29.700 -0.041 0.000 1.182 279 E HN 0.896 nan 8.360 nan 0.000 0.418 280 A N 3.520 126.218 122.820 -0.202 0.000 2.395 280 A HA 0.104 4.424 4.320 -0.000 0.000 0.286 280 A C 0.551 177.966 177.584 -0.282 0.000 1.193 280 A CA -0.077 51.708 52.037 -0.420 0.000 0.852 280 A CB 0.424 19.236 19.000 -0.313 0.000 1.118 280 A HN 0.763 nan 8.150 nan 0.000 0.524 281 E N 2.277 122.283 120.200 -0.322 0.000 2.442 281 E HA 0.053 4.402 4.350 -0.000 0.000 0.195 281 E C 1.110 177.621 176.600 -0.148 0.000 1.030 281 E CA 1.095 57.377 56.400 -0.197 0.000 0.869 281 E CB 0.133 29.716 29.700 -0.196 0.000 0.857 281 E HN 0.799 nan 8.360 nan 0.000 0.505 282 R N -1.727 118.657 120.500 -0.193 0.000 2.994 282 R HA 0.457 4.797 4.340 -0.000 0.000 0.106 282 R C -0.566 175.710 176.300 -0.041 0.000 0.654 282 R CA -0.711 55.339 56.100 -0.083 0.000 0.423 282 R CB 0.291 30.566 30.300 -0.042 0.000 0.572 282 R HN -0.150 nan 8.270 nan 0.000 0.333 304 K N 1.064 121.376 120.400 -0.148 0.000 2.098 304 K HA 0.600 4.920 4.320 -0.000 0.000 0.257 304 K C -1.304 175.038 176.600 -0.429 0.000 0.999 304 K CA -0.343 55.777 56.287 -0.279 0.000 0.924 304 K CB 1.889 34.211 32.500 -0.296 0.000 1.028 304 K HN 0.202 nan 8.250 nan 0.000 0.466 305 V N 2.731 122.272 119.914 -0.621 0.000 3.012 305 V HA 0.483 4.602 4.120 -0.000 0.000 0.307 305 V C -1.497 174.107 176.094 -0.817 0.000 1.166 305 V CA -0.838 61.113 62.300 -0.582 0.000 0.974 305 V CB 1.705 33.363 31.823 -0.275 0.000 1.040 305 V HN 0.644 nan 8.190 nan 0.000 0.428 306 F N 1.899 121.775 119.950 -0.123 0.000 2.477 306 F HA 0.615 5.142 4.527 -0.000 0.000 0.335 306 F C 0.446 176.165 175.800 -0.135 0.000 1.130 306 F CA -0.364 57.550 58.000 -0.143 0.000 0.948 306 F CB 1.923 40.817 39.000 -0.177 0.000 1.154 306 F HN 0.396 nan 8.300 nan 0.000 0.439 307 Q N 2.213 122.019 119.800 0.010 0.000 2.563 307 Q HA 0.160 4.500 4.340 -0.000 0.000 0.367 307 Q C 0.131 176.087 176.000 -0.073 0.000 0.845 307 Q CA -0.519 55.266 55.803 -0.031 0.000 1.077 307 Q CB 1.202 29.916 28.738 -0.040 0.000 1.409 307 Q HN 0.850 nan 8.270 nan 0.000 0.396 308 T N 0.000 114.471 114.554 -0.138 0.000 3.816 308 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 308 T CA 0.000 61.908 62.100 -0.320 0.000 1.349 308 T CB 0.000 68.598 68.868 -0.451 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658