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 1eix_1_C DATA FIRST_RESID 12 DATA SEQUENCE VTNSPVVVAL DYHNRDDALA FVDKIDPRDC RLKVGKEMFT LFGPQFVREL DATA SEQUENCE QQRGFDIFLD LKFHDIPNTA AHAVAAAADL GVWMVNVHAS GGARMMTAAR DATA SEQUENCE EALVPFGKDA PLLIAVTVLT SMEASDLVDL GMTLSPADYA ERLAALTQKC DATA SEQUENCE GLDGVVCSAQ EAVRFKQVFG QEFKLVTPGI RPQGSEAGDQ RRIMTPEQAL DATA SEQUENCE SAGVDYMVIG RPVTQSVDPA QTLKAINASL QR 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.017 176.094 -0.128 0.000 1.182 12 V CA 0.000 62.216 62.300 -0.140 0.000 1.235 12 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 13 T N 3.002 117.486 114.554 -0.117 0.000 2.838 13 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 13 T C -0.067 174.608 174.700 -0.042 0.000 1.113 13 T CA -0.230 61.821 62.100 -0.081 0.000 1.008 13 T CB 2.060 70.879 68.868 -0.082 0.000 1.259 13 T HN 0.719 nan 8.240 nan 0.000 0.520 14 N N 0.592 119.276 118.700 -0.026 0.000 2.250 14 N HA 0.154 4.893 4.740 -0.000 0.000 0.190 14 N C 0.338 175.843 175.510 -0.008 0.000 1.116 14 N CA 0.029 53.071 53.050 -0.013 0.000 0.881 14 N CB 0.696 39.174 38.487 -0.015 0.000 1.006 14 N HN 0.537 nan 8.380 nan 0.000 0.491 15 S N 2.258 117.957 115.700 -0.000 0.000 2.562 15 S HA 0.158 4.628 4.470 -0.000 0.000 0.281 15 S C -1.597 173.026 174.600 0.038 0.000 1.333 15 S CA -0.894 57.316 58.200 0.016 0.000 1.052 15 S CB 1.057 64.273 63.200 0.028 0.000 0.884 15 S HN 0.101 nan 8.310 nan 0.000 0.506 16 P HA 0.152 nan 4.420 nan 0.000 0.257 16 P C -0.298 177.099 177.300 0.161 0.000 1.281 16 P CA -0.028 63.096 63.100 0.040 0.000 0.826 16 P CB 0.029 31.691 31.700 -0.063 0.000 1.237 17 V N 1.177 121.167 119.914 0.127 0.000 2.530 17 V HA 0.132 4.252 4.120 -0.000 0.000 0.282 17 V C 0.478 176.668 176.094 0.159 0.000 1.048 17 V CA -0.158 62.224 62.300 0.137 0.000 0.997 17 V CB 1.785 33.672 31.823 0.107 0.000 0.987 17 V HN -0.170 nan 8.190 nan 0.000 0.477 18 V N 5.686 125.706 119.914 0.177 0.000 2.380 18 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 18 V C -0.134 176.064 176.094 0.174 0.000 1.015 18 V CA -0.609 61.803 62.300 0.186 0.000 0.834 18 V CB 1.678 33.648 31.823 0.245 0.000 1.009 18 V HN 0.603 nan 8.190 nan 0.000 0.428 19 V N 4.209 124.226 119.914 0.172 0.000 2.488 19 V HA 0.488 4.608 4.120 -0.000 0.000 0.277 19 V C 0.941 177.122 176.094 0.144 0.000 1.046 19 V CA -0.154 62.242 62.300 0.160 0.000 0.986 19 V CB 1.458 33.426 31.823 0.241 0.000 0.989 19 V HN 0.960 nan 8.190 nan 0.000 0.475 20 A N 6.891 129.766 122.820 0.092 0.000 2.347 20 A HA 0.536 4.856 4.320 -0.000 0.000 0.287 20 A C -0.082 177.547 177.584 0.075 0.000 1.199 20 A CA -0.346 51.735 52.037 0.073 0.000 0.851 20 A CB -0.194 18.824 19.000 0.030 0.000 1.118 20 A HN 0.841 nan 8.150 nan 0.000 0.525 21 L N 3.577 124.898 121.223 0.163 0.000 2.356 21 L HA 0.236 4.576 4.340 -0.000 0.000 0.282 21 L C -0.669 176.339 176.870 0.229 0.000 1.132 21 L CA -0.274 54.750 54.840 0.307 0.000 0.923 21 L CB 0.244 42.549 42.059 0.410 0.000 1.278 21 L HN 0.561 nan 8.230 nan 0.000 0.436 22 D N 2.972 123.372 120.400 0.001 0.000 2.683 22 D HA 0.267 4.907 4.640 -0.000 0.000 0.309 22 D C -0.699 175.524 176.300 -0.128 0.000 1.238 22 D CA -0.050 53.930 54.000 -0.033 0.000 0.936 22 D CB 0.315 41.065 40.800 -0.083 0.000 1.001 22 D HN 0.150 nan 8.370 nan 0.000 0.505 23 Y N -0.682 119.652 120.300 0.057 0.000 2.446 23 Y HA 0.252 4.801 4.550 -0.000 0.000 0.338 23 Y C 1.351 177.332 175.900 0.135 0.000 1.055 23 Y CA -0.875 57.268 58.100 0.072 0.000 1.101 23 Y CB 1.360 39.837 38.460 0.029 0.000 1.221 23 Y HN 0.138 nan 8.280 nan 0.000 0.460 24 H N 0.278 119.465 119.070 0.194 0.000 2.539 24 H HA 0.171 4.727 4.556 -0.000 0.000 0.269 24 H C -0.417 175.037 175.328 0.210 0.000 0.980 24 H CA 0.140 56.269 56.048 0.135 0.000 1.152 24 H CB 0.278 30.073 29.762 0.054 0.000 1.407 24 H HN 0.605 nan 8.280 nan 0.000 0.564 25 N N -0.100 118.779 118.700 0.298 0.000 2.399 25 N HA 0.151 4.891 4.740 -0.000 0.000 0.280 25 N C 0.801 176.296 175.510 -0.025 0.000 1.008 25 N CA -0.462 52.702 53.050 0.191 0.000 0.894 25 N CB 0.990 39.561 38.487 0.139 0.000 1.273 25 N HN 0.000 nan 8.380 nan 0.000 0.486 26 R N 2.320 122.668 120.500 -0.252 0.000 2.092 26 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 26 R C 0.321 176.384 176.300 -0.395 0.000 1.119 26 R CA 1.511 57.149 56.100 -0.770 0.000 0.970 26 R CB 0.070 29.626 30.300 -1.240 0.000 0.864 26 R HN 0.705 nan 8.270 nan 0.000 0.440 27 D N 0.565 120.835 120.400 -0.216 0.000 2.097 27 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 27 D C 1.340 177.553 176.300 -0.146 0.000 0.989 27 D CA 1.270 55.186 54.000 -0.139 0.000 0.827 27 D CB -0.220 40.538 40.800 -0.069 0.000 0.966 27 D HN 0.243 nan 8.370 nan 0.000 0.456 28 D N 1.089 121.410 120.400 -0.132 0.000 2.116 28 D HA -0.153 4.486 4.640 -0.000 0.000 0.193 28 D C 2.079 178.127 176.300 -0.420 0.000 0.998 28 D CA 1.309 55.227 54.000 -0.136 0.000 0.836 28 D CB -0.426 40.394 40.800 0.033 0.000 0.951 28 D HN 0.128 nan 8.370 nan 0.000 0.449 29 A N 0.890 123.279 122.820 -0.718 0.000 1.873 29 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 29 A C 2.422 179.808 177.584 -0.329 0.000 1.193 29 A CA 1.296 52.778 52.037 -0.925 0.000 0.629 29 A CB -0.968 17.671 19.000 -0.601 0.000 0.826 29 A HN 0.255 nan 8.150 nan 0.000 0.447 30 L N -0.925 120.184 121.223 -0.190 0.000 2.275 30 L HA -0.127 4.212 4.340 -0.000 0.000 0.215 30 L C 2.966 179.781 176.870 -0.092 0.000 1.119 30 L CA 0.654 55.434 54.840 -0.101 0.000 0.790 30 L CB -0.511 41.507 42.059 -0.069 0.000 0.919 30 L HN 0.475 nan 8.230 nan 0.000 0.443 31 A N 0.078 122.846 122.820 -0.087 0.000 1.930 31 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 31 A C 2.106 179.700 177.584 0.017 0.000 1.175 31 A CA 1.413 53.431 52.037 -0.031 0.000 0.627 31 A CB -0.559 18.434 19.000 -0.012 0.000 0.815 31 A HN 0.422 nan 8.150 nan 0.000 0.443 32 F N 0.596 120.473 119.950 -0.121 0.000 2.118 32 F HA -0.054 4.473 4.527 -0.000 0.000 0.293 32 F C 2.161 177.928 175.800 -0.055 0.000 1.102 32 F CA 1.632 59.598 58.000 -0.056 0.000 1.247 32 F CB -0.578 38.409 39.000 -0.021 0.000 1.017 32 F HN -0.009 nan 8.300 nan 0.000 0.475 33 V N 1.158 120.849 119.914 -0.371 0.000 2.324 33 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 33 V C 1.969 177.881 176.094 -0.304 0.000 1.060 33 V CA 2.328 64.334 62.300 -0.490 0.000 1.042 33 V CB -0.859 30.746 31.823 -0.362 0.000 0.650 33 V HN 0.340 nan 8.190 nan 0.000 0.450 34 D N -0.189 120.103 120.400 -0.179 0.000 2.309 34 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 34 D C 2.020 178.262 176.300 -0.098 0.000 0.968 34 D CA 0.969 54.914 54.000 -0.093 0.000 0.882 34 D CB -0.128 40.636 40.800 -0.061 0.000 0.918 34 D HN 0.481 nan 8.370 nan 0.000 0.503 35 K N 0.007 120.306 120.400 -0.170 0.000 2.393 35 K HA 0.156 4.476 4.320 -0.000 0.000 0.193 35 K C 1.157 177.670 176.600 -0.145 0.000 1.026 35 K CA 0.103 56.312 56.287 -0.129 0.000 1.064 35 K CB 0.637 33.081 32.500 -0.093 0.000 0.833 35 K HN 0.286 nan 8.250 nan 0.000 0.521 36 I N -3.508 116.946 120.570 -0.194 0.000 3.436 36 I HA 0.456 4.626 4.170 -0.000 0.000 0.300 36 I C -0.971 175.174 176.117 0.047 0.000 1.131 36 I CA -1.094 60.148 61.300 -0.097 0.000 1.001 36 I CB 1.732 39.625 38.000 -0.178 0.000 1.305 36 I HN -0.246 nan 8.210 nan 0.000 0.494 37 D N 0.828 121.259 120.400 0.052 0.000 2.732 37 D HA 0.392 5.032 4.640 -0.000 0.000 0.229 37 D C -2.397 173.715 176.300 -0.315 0.000 1.152 37 D CA -1.896 52.048 54.000 -0.093 0.000 0.854 37 D CB 2.991 43.724 40.800 -0.112 0.000 1.590 37 D HN 0.192 nan 8.370 nan 0.000 0.468 38 P HA -0.129 nan 4.420 nan 0.000 0.217 38 P C 0.744 177.805 177.300 -0.398 0.000 1.148 38 P CA 1.397 63.876 63.100 -1.034 0.000 0.834 38 P CB 0.271 31.407 31.700 -0.940 0.000 0.783 39 R N -1.167 119.173 120.500 -0.266 0.000 2.276 39 R HA -0.017 4.322 4.340 -0.000 0.000 0.203 39 R C 1.570 177.818 176.300 -0.086 0.000 1.017 39 R CA 0.876 56.885 56.100 -0.152 0.000 1.010 39 R CB -0.643 29.585 30.300 -0.121 0.000 0.900 39 R HN 0.272 nan 8.270 nan 0.000 0.469 40 D N -0.534 119.832 120.400 -0.057 0.000 2.213 40 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 40 D C 0.963 177.284 176.300 0.034 0.000 0.961 40 D CA 1.044 55.044 54.000 0.000 0.000 0.853 40 D CB 0.224 41.038 40.800 0.023 0.000 0.967 40 D HN 0.342 nan 8.370 nan 0.000 0.496 41 C N -1.484 117.853 119.300 0.061 0.000 3.253 41 C HA 0.648 5.108 4.460 -0.000 0.000 0.362 41 C C -1.045 174.005 174.990 0.101 0.000 1.487 41 C CA -1.305 57.762 59.018 0.082 0.000 1.179 41 C CB 1.688 29.506 27.740 0.129 0.000 1.660 41 C HN -0.034 nan 8.230 nan 0.000 0.438 42 R N 0.226 120.763 120.500 0.061 0.000 2.828 42 R HA 0.884 5.224 4.340 -0.000 0.000 0.264 42 R C -1.240 175.128 176.300 0.112 0.000 1.022 42 R CA -0.648 55.465 56.100 0.022 0.000 1.021 42 R CB 1.466 31.609 30.300 -0.261 0.000 1.163 42 R HN 0.678 nan 8.270 nan 0.000 0.494 43 L N 1.056 122.344 121.223 0.109 0.000 2.342 43 L HA 0.529 4.868 4.340 -0.000 0.000 0.271 43 L C -0.337 176.628 176.870 0.159 0.000 1.008 43 L CA -0.784 54.111 54.840 0.090 0.000 0.818 43 L CB 1.833 43.842 42.059 -0.082 0.000 1.296 43 L HN 0.389 nan 8.230 nan 0.000 0.427 44 K N 2.017 122.512 120.400 0.158 0.000 2.307 44 K HA 0.569 4.889 4.320 -0.000 0.000 0.263 44 K C -1.500 175.140 176.600 0.067 0.000 0.973 44 K CA -0.539 55.818 56.287 0.116 0.000 0.846 44 K CB 1.794 34.372 32.500 0.130 0.000 1.100 44 K HN 0.376 nan 8.250 nan 0.000 0.438 45 V N 4.046 123.981 119.914 0.036 0.000 2.350 45 V HA 0.418 4.538 4.120 -0.000 0.000 0.276 45 V C 0.724 176.838 176.094 0.033 0.000 1.028 45 V CA -0.527 61.861 62.300 0.147 0.000 0.860 45 V CB 1.042 33.035 31.823 0.283 0.000 0.990 45 V HN 0.970 nan 8.190 nan 0.000 0.453 46 G N 3.426 112.261 108.800 0.058 0.000 2.671 46 G HA2 0.385 4.345 3.960 -0.000 0.000 0.275 46 G HA3 0.385 4.345 3.960 -0.000 0.000 0.275 46 G C 0.567 175.511 174.900 0.074 0.000 1.368 46 G CA -0.563 44.527 45.100 -0.017 0.000 1.044 46 G HN 0.611 nan 8.290 nan 0.000 0.543 47 K N -0.569 119.850 120.400 0.032 0.000 2.097 47 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 47 K C 2.174 178.833 176.600 0.098 0.000 1.049 47 K CA 1.548 57.881 56.287 0.075 0.000 0.933 47 K CB 0.016 32.543 32.500 0.045 0.000 0.717 47 K HN 0.636 nan 8.250 nan 0.000 0.442 48 E N 1.067 121.314 120.200 0.078 0.000 2.017 48 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 48 E C 2.013 178.622 176.600 0.015 0.000 0.997 48 E CA 1.256 57.691 56.400 0.058 0.000 0.804 48 E CB 0.054 29.809 29.700 0.091 0.000 0.757 48 E HN 0.215 nan 8.360 nan 0.000 0.448 49 M N -0.405 119.253 119.600 0.096 0.000 2.319 49 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 49 M C 1.989 178.363 176.300 0.124 0.000 1.068 49 M CA 0.795 56.169 55.300 0.123 0.000 1.118 49 M CB -0.103 32.611 32.600 0.191 0.000 1.395 49 M HN 0.167 nan 8.290 nan 0.000 0.435 50 F N 1.017 121.006 119.950 0.065 0.000 2.234 50 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 50 F C 2.331 178.129 175.800 -0.004 0.000 1.089 50 F CA 1.354 59.400 58.000 0.078 0.000 1.343 50 F CB -0.156 38.889 39.000 0.076 0.000 1.040 50 F HN 0.007 nan 8.300 nan 0.000 0.498 51 T N 0.952 115.575 114.554 0.115 0.000 2.821 51 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 51 T C 2.128 176.708 174.700 -0.199 0.000 1.046 51 T CA 1.550 63.654 62.100 0.006 0.000 1.139 51 T CB -0.351 68.515 68.868 -0.002 0.000 0.871 51 T HN 0.189 nan 8.240 nan 0.000 0.454 52 L N -0.883 120.104 121.223 -0.393 0.000 2.068 52 L HA 0.134 4.473 4.340 -0.000 0.000 0.204 52 L C 1.676 177.953 176.870 -0.988 0.000 1.076 52 L CA 1.357 55.705 54.840 -0.820 0.000 0.753 52 L CB -0.213 41.070 42.059 -1.295 0.000 0.910 52 L HN 0.268 nan 8.230 nan 0.000 0.439 53 F N -0.954 118.842 119.950 -0.255 0.000 2.728 53 F HA 0.410 4.936 4.527 -0.000 0.000 0.314 53 F C 1.476 177.097 175.800 -0.298 0.000 1.094 53 F CA 0.108 57.956 58.000 -0.255 0.000 1.217 53 F CB -0.032 38.775 39.000 -0.322 0.000 1.056 53 F HN 0.089 nan 8.300 nan 0.000 0.577 54 G N 2.343 110.885 108.800 -0.429 0.000 2.749 54 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 54 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 54 G C -1.587 172.766 174.900 -0.912 0.000 1.364 54 G CA -0.239 44.351 45.100 -0.851 0.000 0.888 54 G HN 0.123 nan 8.290 nan 0.000 0.566 55 P HA -0.146 nan 4.420 nan 0.000 0.219 55 P C 1.504 178.814 177.300 0.016 0.000 1.146 55 P CA 2.022 65.089 63.100 -0.056 0.000 0.808 55 P CB 0.055 31.863 31.700 0.181 0.000 0.779 56 Q N -0.324 119.475 119.800 -0.001 0.000 2.124 56 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 56 Q C 1.933 177.975 176.000 0.070 0.000 0.977 56 Q CA 1.302 57.130 55.803 0.040 0.000 0.850 56 Q CB -1.349 27.415 28.738 0.043 0.000 0.901 56 Q HN 0.137 nan 8.270 nan 0.000 0.429 57 F N -0.589 119.323 119.950 -0.063 0.000 2.171 57 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 57 F C 1.693 177.478 175.800 -0.025 0.000 1.090 57 F CA 1.101 59.061 58.000 -0.067 0.000 1.293 57 F CB -0.358 38.604 39.000 -0.063 0.000 1.013 57 F HN -0.029 nan 8.300 nan 0.000 0.486 58 V N 1.002 120.877 119.914 -0.065 0.000 2.343 58 V HA -0.277 3.842 4.120 -0.000 0.000 0.247 58 V C 2.515 178.550 176.094 -0.099 0.000 1.051 58 V CA 2.161 64.408 62.300 -0.090 0.000 1.036 58 V CB -0.670 31.234 31.823 0.136 0.000 0.654 58 V HN 0.262 nan 8.190 nan 0.000 0.451 59 R N -0.179 120.300 120.500 -0.035 0.000 2.152 59 R HA -0.154 4.185 4.340 -0.000 0.000 0.232 59 R C 2.240 178.506 176.300 -0.057 0.000 1.117 59 R CA 1.427 57.516 56.100 -0.019 0.000 0.981 59 R CB -0.236 30.071 30.300 0.012 0.000 0.870 59 R HN 0.652 nan 8.270 nan 0.000 0.451 60 E N 0.691 120.823 120.200 -0.114 0.000 2.072 60 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 60 E C 2.059 178.567 176.600 -0.155 0.000 0.985 60 E CA 0.878 57.205 56.400 -0.122 0.000 0.801 60 E CB -0.051 29.573 29.700 -0.128 0.000 0.750 60 E HN 0.282 nan 8.360 nan 0.000 0.452 61 L N 0.828 121.876 121.223 -0.292 0.000 2.093 61 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 61 L C 2.465 179.344 176.870 0.014 0.000 1.085 61 L CA 1.181 55.880 54.840 -0.235 0.000 0.755 61 L CB -0.315 41.487 42.059 -0.429 0.000 0.904 61 L HN 0.136 nan 8.230 nan 0.000 0.435 62 Q N -0.824 118.969 119.800 -0.011 0.000 2.230 62 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 62 Q C 2.261 178.279 176.000 0.030 0.000 0.963 62 Q CA 0.710 56.538 55.803 0.042 0.000 0.866 62 Q CB 0.036 28.793 28.738 0.032 0.000 0.931 62 Q HN 0.441 nan 8.270 nan 0.000 0.452 63 Q N 0.651 120.457 119.800 0.009 0.000 2.124 63 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 63 Q C 1.730 177.735 176.000 0.008 0.000 0.977 63 Q CA 1.335 57.140 55.803 0.003 0.000 0.850 63 Q CB 0.030 28.764 28.738 -0.007 0.000 0.901 63 Q HN 0.338 nan 8.270 nan 0.000 0.429 64 R N -1.177 119.352 120.500 0.049 0.000 2.280 64 R HA -0.009 4.330 4.340 -0.000 0.000 0.207 64 R C 1.201 177.462 176.300 -0.067 0.000 1.043 64 R CA 0.650 56.784 56.100 0.057 0.000 1.006 64 R CB 0.147 30.591 30.300 0.239 0.000 0.885 64 R HN 0.374 nan 8.270 nan 0.000 0.467 65 G N -0.159 108.612 108.800 -0.048 0.000 2.134 65 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.209 65 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.209 65 G C -0.104 174.648 174.900 -0.248 0.000 0.993 65 G CA -0.640 44.367 45.100 -0.155 0.000 0.669 65 G HN 0.142 nan 8.290 nan 0.000 0.519 66 F N 0.919 120.813 119.950 -0.093 0.000 2.371 66 F HA 0.523 5.050 4.527 -0.000 0.000 0.329 66 F C 0.681 176.415 175.800 -0.110 0.000 1.107 66 F CA -0.541 57.392 58.000 -0.111 0.000 1.137 66 F CB 0.829 39.766 39.000 -0.105 0.000 1.214 66 F HN -0.108 nan 8.300 nan 0.000 0.536 67 D N 2.512 122.913 120.400 0.001 0.000 2.295 67 D HA 0.287 4.927 4.640 -0.000 0.000 0.248 67 D C -0.323 176.019 176.300 0.070 0.000 1.154 67 D CA 0.020 53.952 54.000 -0.113 0.000 0.857 67 D CB 0.761 41.140 40.800 -0.701 0.000 1.117 67 D HN 0.066 nan 8.370 nan 0.000 0.468 68 I N 2.968 123.676 120.570 0.231 0.000 2.377 68 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 68 I C -0.174 176.206 176.117 0.438 0.000 0.987 68 I CA -0.843 60.616 61.300 0.265 0.000 1.185 68 I CB 0.983 39.078 38.000 0.158 0.000 1.341 68 I HN 0.213 nan 8.210 nan 0.000 0.455 69 F N 8.175 128.259 119.950 0.224 0.000 2.313 69 F HA 0.376 4.903 4.527 -0.000 0.000 0.369 69 F C -0.615 175.203 175.800 0.029 0.000 1.109 69 F CA -1.663 56.420 58.000 0.139 0.000 1.132 69 F CB 0.744 39.834 39.000 0.150 0.000 1.291 69 F HN 0.261 nan 8.300 nan 0.000 0.496 70 L N 6.394 127.639 121.223 0.035 0.000 2.456 70 L HA 0.218 4.558 4.340 -0.000 0.000 0.277 70 L C -0.456 176.054 176.870 -0.600 0.000 1.124 70 L CA 0.365 55.070 54.840 -0.226 0.000 0.880 70 L CB -0.076 41.892 42.059 -0.153 0.000 1.192 70 L HN 0.607 nan 8.230 nan 0.000 0.463 71 D N 4.915 124.870 120.400 -0.743 0.000 2.505 71 D HA 0.205 4.845 4.640 -0.000 0.000 0.242 71 D C 0.319 176.323 176.300 -0.494 0.000 1.136 71 D CA 0.004 53.502 54.000 -0.837 0.000 0.954 71 D CB 0.102 40.341 40.800 -0.935 0.000 1.002 71 D HN 0.644 nan 8.370 nan 0.000 0.512 72 L N 1.980 122.867 121.223 -0.560 0.000 2.808 72 L HA 0.247 4.587 4.340 -0.000 0.000 0.246 72 L C 0.608 177.296 176.870 -0.304 0.000 1.153 72 L CA -0.415 54.178 54.840 -0.411 0.000 0.956 72 L CB -0.102 41.702 42.059 -0.425 0.000 1.270 72 L HN 0.223 nan 8.230 nan 0.000 0.528 73 K N 1.506 121.690 120.400 -0.361 0.000 3.834 73 K HA -0.199 4.121 4.320 -0.000 0.000 0.276 73 K C -0.403 176.271 176.600 0.123 0.000 0.850 73 K CA 0.412 56.606 56.287 -0.156 0.000 0.704 73 K CB -1.558 30.917 32.500 -0.042 0.000 1.644 73 K HN 0.197 nan 8.250 nan 0.000 0.440 74 F N 1.309 121.292 119.950 0.055 0.000 2.593 74 F HA -0.071 4.456 4.527 -0.000 0.000 0.393 74 F C 1.393 177.304 175.800 0.184 0.000 1.037 74 F CA 0.056 58.105 58.000 0.083 0.000 1.195 74 F CB 0.177 39.192 39.000 0.024 0.000 1.034 74 F HN 0.344 nan 8.300 nan 0.000 0.552 75 H N 3.570 122.795 119.070 0.258 0.000 2.808 75 H HA 0.212 4.768 4.556 -0.000 0.000 0.268 75 H C -1.156 174.212 175.328 0.068 0.000 1.306 75 H CA -0.698 55.436 56.048 0.144 0.000 1.565 75 H CB 0.309 30.106 29.762 0.058 0.000 1.632 75 H HN 0.702 nan 8.280 nan 0.000 0.525 76 D N 2.457 122.977 120.400 0.200 0.000 2.921 76 D HA 0.151 4.791 4.640 -0.000 0.000 0.329 76 D C 0.094 176.418 176.300 0.040 0.000 1.293 76 D CA -0.521 53.510 54.000 0.051 0.000 0.964 76 D CB 2.006 42.807 40.800 0.002 0.000 1.435 76 D HN 0.520 nan 8.370 nan 0.000 0.548 77 I N -1.212 119.353 120.570 -0.009 0.000 2.836 77 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 77 I C -1.746 174.350 176.117 -0.034 0.000 1.174 77 I CA -1.303 59.987 61.300 -0.016 0.000 1.405 77 I CB 0.410 38.390 38.000 -0.033 0.000 1.385 77 I HN 0.121 nan 8.210 nan 0.000 0.594 78 P HA -0.226 nan 4.420 nan 0.000 0.217 78 P C 1.317 178.545 177.300 -0.120 0.000 1.158 78 P CA 1.731 64.802 63.100 -0.048 0.000 0.887 78 P CB -0.132 31.548 31.700 -0.034 0.000 0.792 79 N N -1.281 117.325 118.700 -0.155 0.000 2.043 79 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 79 N C 1.507 176.760 175.510 -0.428 0.000 1.037 79 N CA 2.139 55.004 53.050 -0.308 0.000 0.851 79 N CB -0.443 37.919 38.487 -0.208 0.000 1.027 79 N HN 0.078 nan 8.380 nan 0.000 0.422 80 T N 0.929 115.344 114.554 -0.232 0.000 2.708 80 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 80 T C 1.988 176.557 174.700 -0.219 0.000 1.037 80 T CA 1.316 63.302 62.100 -0.189 0.000 1.146 80 T CB -0.444 68.352 68.868 -0.119 0.000 0.865 80 T HN 0.439 nan 8.240 nan 0.000 0.435 81 A N 1.511 124.237 122.820 -0.158 0.000 1.908 81 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 81 A C 2.637 180.161 177.584 -0.100 0.000 1.181 81 A CA 1.966 53.937 52.037 -0.110 0.000 0.627 81 A CB -1.133 17.873 19.000 0.010 0.000 0.818 81 A HN 0.514 nan 8.150 nan 0.000 0.445 82 A N -1.010 121.739 122.820 -0.118 0.000 1.877 82 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 82 A C 2.037 179.647 177.584 0.043 0.000 1.186 82 A CA 1.773 53.778 52.037 -0.053 0.000 0.620 82 A CB -0.867 18.069 19.000 -0.107 0.000 0.822 82 A HN 0.621 nan 8.150 nan 0.000 0.443 83 H N -0.311 118.728 119.070 -0.053 0.000 2.428 83 H HA 0.147 4.703 4.556 -0.000 0.000 0.296 83 H C 2.423 177.684 175.328 -0.111 0.000 1.062 83 H CA 0.912 56.930 56.048 -0.050 0.000 1.350 83 H CB -0.687 29.045 29.762 -0.050 0.000 1.403 83 H HN 0.514 nan 8.280 nan 0.000 0.533 84 A N 0.529 123.250 122.820 -0.165 0.000 1.873 84 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 84 A C 2.746 180.240 177.584 -0.150 0.000 1.186 84 A CA 1.410 53.162 52.037 -0.475 0.000 0.616 84 A CB -0.818 17.314 19.000 -1.447 0.000 0.823 84 A HN 0.216 nan 8.150 nan 0.000 0.442 85 V N 0.025 119.953 119.914 0.024 0.000 2.332 85 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 85 V C 3.057 179.188 176.094 0.061 0.000 1.055 85 V CA 2.023 64.453 62.300 0.216 0.000 1.038 85 V CB -1.172 30.749 31.823 0.163 0.000 0.651 85 V HN 0.616 nan 8.190 nan 0.000 0.450 86 A N -0.217 122.645 122.820 0.069 0.000 1.933 86 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 86 A C 2.422 180.017 177.584 0.018 0.000 1.175 86 A CA 2.010 54.096 52.037 0.080 0.000 0.628 86 A CB -0.717 18.438 19.000 0.259 0.000 0.814 86 A HN 0.576 nan 8.150 nan 0.000 0.444 87 A N -0.031 122.820 122.820 0.051 0.000 1.877 87 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 87 A C 2.514 180.122 177.584 0.040 0.000 1.186 87 A CA 2.126 54.199 52.037 0.059 0.000 0.620 87 A CB -1.054 17.978 19.000 0.054 0.000 0.822 87 A HN 1.081 nan 8.150 nan 0.000 0.443 88 A N -0.206 122.644 122.820 0.051 0.000 1.933 88 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 88 A C 2.461 179.987 177.584 -0.096 0.000 1.175 88 A CA 2.068 54.122 52.037 0.029 0.000 0.628 88 A CB -0.931 18.113 19.000 0.073 0.000 0.814 88 A HN 1.088 nan 8.150 nan 0.000 0.444 89 A N -0.259 122.391 122.820 -0.284 0.000 1.969 89 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 89 A C 1.736 179.040 177.584 -0.466 0.000 1.169 89 A CA 1.680 53.334 52.037 -0.639 0.000 0.635 89 A CB -0.432 17.630 19.000 -1.563 0.000 0.810 89 A HN 0.478 nan 8.150 nan 0.000 0.445 90 D N -0.133 120.153 120.400 -0.189 0.000 2.144 90 D HA -0.092 4.547 4.640 -0.000 0.000 0.200 90 D C 1.813 178.151 176.300 0.063 0.000 0.978 90 D CA 0.694 54.743 54.000 0.082 0.000 0.833 90 D CB -0.280 40.606 40.800 0.143 0.000 0.961 90 D HN 0.408 nan 8.370 nan 0.000 0.470 91 L N 0.210 121.459 121.223 0.042 0.000 2.353 91 L HA -0.081 4.258 4.340 -0.000 0.000 0.220 91 L C 1.130 178.035 176.870 0.059 0.000 1.133 91 L CA 0.956 55.840 54.840 0.074 0.000 0.798 91 L CB -0.318 41.805 42.059 0.106 0.000 0.922 91 L HN 0.197 nan 8.230 nan 0.000 0.445 92 G N 0.230 109.043 108.800 0.022 0.000 2.176 92 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 92 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 92 G C 0.328 175.263 174.900 0.059 0.000 1.024 92 G CA 0.365 45.486 45.100 0.036 0.000 0.755 92 G HN 0.382 nan 8.290 nan 0.000 0.507 93 V N -3.559 116.386 119.914 0.051 0.000 3.237 93 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 93 V C 1.504 177.680 176.094 0.135 0.000 1.096 93 V CA 0.489 62.854 62.300 0.107 0.000 1.130 93 V CB 0.917 32.796 31.823 0.093 0.000 1.048 93 V HN 0.596 nan 8.190 nan 0.000 0.484 94 W N 2.865 124.166 121.300 0.002 0.000 2.476 94 W HA 0.323 4.982 4.660 -0.000 0.000 0.281 94 W C 0.594 177.072 176.519 -0.067 0.000 1.230 94 W CA 0.762 58.090 57.345 -0.028 0.000 1.287 94 W CB 0.253 29.697 29.460 -0.027 0.000 1.108 94 W HN 0.711 nan 8.180 nan 0.000 0.567 95 M N 0.814 120.291 119.600 -0.205 0.000 2.413 95 M HA 0.425 4.904 4.480 -0.000 0.000 0.287 95 M C -2.196 174.095 176.300 -0.016 0.000 1.186 95 M CA -0.750 54.275 55.300 -0.460 0.000 0.927 95 M CB 1.819 33.792 32.600 -1.046 0.000 1.715 95 M HN -0.326 nan 8.290 nan 0.000 0.478 96 V N 3.553 123.415 119.914 -0.087 0.000 2.962 96 V HA 0.652 4.772 4.120 -0.000 0.000 0.313 96 V C -1.241 174.843 176.094 -0.016 0.000 1.099 96 V CA -0.560 61.730 62.300 -0.016 0.000 0.971 96 V CB 2.414 34.176 31.823 -0.103 0.000 1.028 96 V HN 1.003 nan 8.190 nan 0.000 0.430 97 N N 2.250 120.883 118.700 -0.111 0.000 2.482 97 N HA 0.811 5.551 4.740 -0.000 0.000 0.279 97 N C -1.323 174.022 175.510 -0.275 0.000 1.182 97 N CA -0.174 52.783 53.050 -0.155 0.000 0.969 97 N CB 1.845 40.205 38.487 -0.212 0.000 1.201 97 N HN 0.557 nan 8.380 nan 0.000 0.523 98 V N 1.048 120.860 119.914 -0.169 0.000 3.036 98 V HA 0.098 4.218 4.120 -0.000 0.000 0.288 98 V C -1.216 174.814 176.094 -0.106 0.000 1.407 98 V CA -0.760 61.505 62.300 -0.058 0.000 0.983 98 V CB 1.838 33.667 31.823 0.011 0.000 1.128 98 V HN 0.682 nan 8.190 nan 0.000 0.439 99 H N 2.888 121.903 119.070 -0.091 0.000 2.690 99 H HA 0.387 4.942 4.556 -0.000 0.000 0.314 99 H C 0.942 176.135 175.328 -0.225 0.000 1.069 99 H CA 0.609 56.531 56.048 -0.210 0.000 1.436 99 H CB 2.158 31.650 29.762 -0.449 0.000 1.462 99 H HN 0.861 nan 8.280 nan 0.000 0.511 100 A N 3.056 125.827 122.820 -0.080 0.000 2.014 100 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 100 A C 2.101 179.632 177.584 -0.088 0.000 1.163 100 A CA 1.237 53.223 52.037 -0.085 0.000 0.652 100 A CB -0.283 18.654 19.000 -0.105 0.000 0.808 100 A HN 0.678 nan 8.150 nan 0.000 0.449 101 S N -0.609 115.022 115.700 -0.115 0.000 2.660 101 S HA 0.134 4.604 4.470 -0.000 0.000 0.228 101 S C 1.462 176.030 174.600 -0.053 0.000 0.966 101 S CA 0.612 58.771 58.200 -0.068 0.000 0.940 101 S CB -0.491 62.705 63.200 -0.007 0.000 0.773 101 S HN 0.587 nan 8.310 nan 0.000 0.535 102 G N 0.700 109.425 108.800 -0.126 0.000 2.985 102 G HA2 0.485 4.444 3.960 -0.000 0.000 0.209 102 G HA3 0.485 4.444 3.960 -0.000 0.000 0.209 102 G C 0.792 175.737 174.900 0.076 0.000 1.165 102 G CA -0.056 45.080 45.100 0.060 0.000 0.776 102 G HN 1.151 nan 8.290 nan 0.000 0.541 103 G N -1.630 107.192 108.800 0.037 0.000 2.746 103 G HA2 0.259 4.219 3.960 -0.000 0.000 0.685 103 G HA3 0.259 4.219 3.960 -0.000 0.000 0.685 103 G C 0.898 175.809 174.900 0.019 0.000 1.350 103 G CA -0.097 45.024 45.100 0.035 0.000 0.837 103 G HN 1.029 nan 8.290 nan 0.000 0.564 104 A N 0.238 123.067 122.820 0.014 0.000 1.898 104 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 104 A C 2.435 180.024 177.584 0.009 0.000 1.181 104 A CA 2.236 54.276 52.037 0.006 0.000 0.620 104 A CB -0.331 18.671 19.000 0.003 0.000 0.819 104 A HN 0.817 nan 8.150 nan 0.000 0.442 105 R N -1.273 119.234 120.500 0.013 0.000 2.091 105 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 105 R C 2.382 178.689 176.300 0.012 0.000 1.136 105 R CA 1.748 57.854 56.100 0.011 0.000 0.959 105 R CB -0.378 29.928 30.300 0.010 0.000 0.856 105 R HN 0.664 nan 8.270 nan 0.000 0.437 106 M N 0.123 119.736 119.600 0.021 0.000 2.099 106 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 106 M C 2.071 178.387 176.300 0.027 0.000 1.067 106 M CA 1.713 57.029 55.300 0.027 0.000 1.124 106 M CB 0.043 32.676 32.600 0.055 0.000 1.353 106 M HN 0.186 nan 8.290 nan 0.000 0.410 107 M N -0.759 118.855 119.600 0.023 0.000 2.159 107 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 107 M C 1.844 178.153 176.300 0.015 0.000 1.063 107 M CA 1.799 57.109 55.300 0.018 0.000 1.110 107 M CB -0.596 32.006 32.600 0.002 0.000 1.374 107 M HN 0.307 nan 8.290 nan 0.000 0.411 108 T N 0.653 115.214 114.554 0.011 0.000 2.821 108 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 108 T C 1.847 176.556 174.700 0.016 0.000 1.046 108 T CA 1.378 63.485 62.100 0.011 0.000 1.139 108 T CB -0.206 68.666 68.868 0.007 0.000 0.871 108 T HN 0.486 nan 8.240 nan 0.000 0.454 109 A N 1.293 124.120 122.820 0.012 0.000 1.930 109 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 109 A C 2.599 180.196 177.584 0.022 0.000 1.175 109 A CA 1.611 53.653 52.037 0.008 0.000 0.627 109 A CB -0.932 18.059 19.000 -0.014 0.000 0.815 109 A HN 0.488 nan 8.150 nan 0.000 0.443 110 A N 0.007 122.846 122.820 0.030 0.000 1.873 110 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 110 A C 2.246 179.860 177.584 0.050 0.000 1.186 110 A CA 1.720 53.787 52.037 0.051 0.000 0.616 110 A CB -0.513 18.527 19.000 0.066 0.000 0.823 110 A HN 0.563 nan 8.150 nan 0.000 0.442 111 R N 0.048 120.569 120.500 0.035 0.000 2.081 111 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 111 R C 1.923 178.252 176.300 0.048 0.000 1.131 111 R CA 1.884 58.003 56.100 0.031 0.000 0.960 111 R CB -0.316 29.996 30.300 0.020 0.000 0.856 111 R HN 0.673 nan 8.270 nan 0.000 0.436 112 E N -0.008 120.221 120.200 0.049 0.000 2.106 112 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 112 E C 1.919 178.573 176.600 0.090 0.000 0.984 112 E CA 0.935 57.370 56.400 0.057 0.000 0.806 112 E CB -0.100 29.626 29.700 0.043 0.000 0.750 112 E HN 0.494 nan 8.360 nan 0.000 0.458 113 A N 1.055 123.937 122.820 0.104 0.000 2.076 113 A HA -0.140 4.179 4.320 -0.000 0.000 0.220 113 A C 2.034 179.768 177.584 0.249 0.000 1.160 113 A CA 0.978 53.112 52.037 0.163 0.000 0.653 113 A CB -0.394 18.695 19.000 0.150 0.000 0.801 113 A HN 0.159 nan 8.150 nan 0.000 0.455 114 L N -1.038 120.300 121.223 0.193 0.000 2.477 114 L HA -0.017 4.323 4.340 -0.000 0.000 0.220 114 L C 2.170 179.204 176.870 0.274 0.000 1.106 114 L CA 0.056 55.049 54.840 0.255 0.000 0.851 114 L CB -0.200 41.917 42.059 0.096 0.000 0.994 114 L HN 0.190 nan 8.230 nan 0.000 0.462 115 V N 1.104 121.115 119.914 0.162 0.000 2.282 115 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 115 V C -0.039 176.102 176.094 0.078 0.000 1.057 115 V CA 2.108 64.468 62.300 0.101 0.000 1.032 115 V CB -1.575 30.283 31.823 0.059 0.000 0.645 115 V HN 0.383 nan 8.190 nan 0.000 0.447 116 P HA -0.114 nan 4.420 nan 0.000 0.221 116 P C 1.124 178.259 177.300 -0.274 0.000 1.145 116 P CA 1.353 64.356 63.100 -0.162 0.000 0.795 116 P CB -0.125 31.399 31.700 -0.293 0.000 0.775 117 F N -1.542 118.419 119.950 0.019 0.000 2.765 117 F HA 0.307 4.834 4.527 -0.000 0.000 0.302 117 F C 2.005 177.816 175.800 0.017 0.000 1.111 117 F CA 0.330 58.342 58.000 0.020 0.000 1.359 117 F CB -1.001 38.013 39.000 0.024 0.000 1.097 117 F HN -0.069 nan 8.300 nan 0.000 0.577 118 G N 1.480 110.368 108.800 0.146 0.000 2.660 118 G HA2 -0.550 3.410 3.960 -0.000 0.000 0.338 118 G HA3 -0.550 3.410 3.960 -0.000 0.000 0.338 118 G C 1.307 176.265 174.900 0.096 0.000 1.336 118 G CA 1.171 46.327 45.100 0.094 0.000 0.990 118 G HN 0.360 nan 8.290 nan 0.000 0.537 119 K N 0.324 120.767 120.400 0.071 0.000 2.127 119 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 119 K C 2.004 178.648 176.600 0.073 0.000 1.047 119 K CA 2.786 59.110 56.287 0.062 0.000 0.927 119 K CB -0.497 32.034 32.500 0.053 0.000 0.716 119 K HN 0.491 nan 8.250 nan 0.000 0.450 120 D N 0.568 121.028 120.400 0.100 0.000 2.178 120 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 120 D C 0.213 176.558 176.300 0.076 0.000 0.974 120 D CA 1.084 55.147 54.000 0.104 0.000 0.841 120 D CB -0.517 40.372 40.800 0.148 0.000 0.953 120 D HN 0.396 nan 8.370 nan 0.000 0.478 121 A N 3.143 126.021 122.820 0.096 0.000 2.600 121 A HA 0.019 4.339 4.320 -0.000 0.000 0.244 121 A C -1.768 175.781 177.584 -0.059 0.000 1.016 121 A CA -0.447 51.601 52.037 0.019 0.000 0.778 121 A CB -0.302 18.735 19.000 0.062 0.000 0.920 121 A HN 0.064 nan 8.150 nan 0.000 0.513 122 P HA 0.226 nan 4.420 nan 0.000 0.274 122 P C -0.320 176.839 177.300 -0.236 0.000 1.260 122 P CA -0.330 62.663 63.100 -0.179 0.000 0.793 122 P CB 0.473 32.074 31.700 -0.166 0.000 1.048 123 L N 0.337 121.319 121.223 -0.402 0.000 2.426 123 L HA 0.176 4.516 4.340 -0.000 0.000 0.271 123 L C 0.670 177.337 176.870 -0.338 0.000 1.169 123 L CA -0.511 54.084 54.840 -0.410 0.000 0.836 123 L CB 0.044 41.709 42.059 -0.656 0.000 1.112 123 L HN 0.251 nan 8.230 nan 0.000 0.465 124 L N 4.887 125.962 121.223 -0.245 0.000 2.294 124 L HA 0.544 4.884 4.340 -0.000 0.000 0.283 124 L C -0.711 176.031 176.870 -0.213 0.000 1.015 124 L CA 0.017 54.745 54.840 -0.188 0.000 0.831 124 L CB 0.967 42.964 42.059 -0.104 0.000 1.217 124 L HN 0.307 nan 8.230 nan 0.000 0.420 125 I N 4.343 124.769 120.570 -0.239 0.000 2.530 125 I HA 0.752 4.922 4.170 -0.000 0.000 0.297 125 I C 0.017 176.025 176.117 -0.182 0.000 1.011 125 I CA -0.348 60.797 61.300 -0.258 0.000 1.107 125 I CB 2.030 39.818 38.000 -0.353 0.000 1.285 125 I HN 0.695 nan 8.210 nan 0.000 0.436 126 A N 5.341 128.055 122.820 -0.178 0.000 2.318 126 A HA 0.743 5.063 4.320 -0.000 0.000 0.324 126 A C -0.630 176.857 177.584 -0.161 0.000 1.170 126 A CA -0.640 51.309 52.037 -0.146 0.000 0.810 126 A CB 0.829 19.765 19.000 -0.107 0.000 1.198 126 A HN 0.440 nan 8.150 nan 0.000 0.484 127 V N 3.107 122.891 119.914 -0.217 0.000 2.555 127 V HA 0.243 4.363 4.120 -0.000 0.000 0.286 127 V C 1.475 177.478 176.094 -0.152 0.000 1.044 127 V CA 0.758 62.916 62.300 -0.238 0.000 1.026 127 V CB 0.700 32.206 31.823 -0.528 0.000 0.981 127 V HN 1.191 nan 8.190 nan 0.000 0.480 128 T N 2.905 117.413 114.554 -0.077 0.000 3.178 128 T HA 0.246 4.596 4.350 -0.000 0.000 0.184 128 T C 0.332 175.008 174.700 -0.041 0.000 0.752 128 T CA -0.006 62.057 62.100 -0.061 0.000 2.066 128 T CB 0.152 69.046 68.868 0.043 0.000 2.261 128 T HN 0.289 nan 8.240 nan 0.000 0.422 129 V N 3.067 122.986 119.914 0.008 0.000 2.398 129 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 129 V C 0.027 176.160 176.094 0.065 0.000 1.026 129 V CA -1.002 61.337 62.300 0.066 0.000 0.868 129 V CB 1.053 32.942 31.823 0.111 0.000 0.982 129 V HN 0.497 nan 8.190 nan 0.000 0.443 130 L N 4.285 125.562 121.223 0.091 0.000 2.540 130 L HA 0.035 4.374 4.340 -0.000 0.000 0.276 130 L C 1.991 178.893 176.870 0.053 0.000 1.212 130 L CA 0.319 55.202 54.840 0.071 0.000 0.893 130 L CB 0.586 42.705 42.059 0.099 0.000 1.138 130 L HN 0.944 nan 8.230 nan 0.000 0.491 131 T N -2.782 111.791 114.554 0.033 0.000 3.118 131 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 131 T C 1.444 176.160 174.700 0.026 0.000 1.166 131 T CA 0.965 63.078 62.100 0.022 0.000 1.073 131 T CB -0.254 68.622 68.868 0.013 0.000 0.884 131 T HN 0.751 nan 8.240 nan 0.000 0.550 132 S N -0.187 115.533 115.700 0.035 0.000 2.575 132 S HA 0.379 4.849 4.470 -0.000 0.000 0.215 132 S C 0.552 175.174 174.600 0.037 0.000 0.966 132 S CA -0.690 57.529 58.200 0.031 0.000 0.911 132 S CB -0.423 62.797 63.200 0.033 0.000 0.780 132 S HN 0.524 nan 8.310 nan 0.000 0.514 133 M N 1.451 121.080 119.600 0.048 0.000 2.472 133 M HA 0.545 5.025 4.480 -0.000 0.000 0.331 133 M C -0.202 176.128 176.300 0.050 0.000 1.170 133 M CA -0.295 55.038 55.300 0.054 0.000 1.009 133 M CB 1.989 34.636 32.600 0.078 0.000 1.672 133 M HN 0.159 nan 8.290 nan 0.000 0.453 134 E N 0.188 120.414 120.200 0.044 0.000 2.428 134 E HA 0.557 4.907 4.350 -0.000 0.000 0.259 134 E C 0.434 177.059 176.600 0.041 0.000 0.930 134 E CA -0.656 55.767 56.400 0.039 0.000 0.823 134 E CB 1.389 31.105 29.700 0.026 0.000 1.403 134 E HN 0.759 nan 8.360 nan 0.000 0.415 135 A N 0.573 123.414 122.820 0.034 0.000 1.978 135 A HA -0.209 4.110 4.320 -0.000 0.000 0.220 135 A C 2.110 179.704 177.584 0.017 0.000 1.170 135 A CA 2.367 54.420 52.037 0.027 0.000 0.636 135 A CB -0.924 18.089 19.000 0.022 0.000 0.810 135 A HN 0.527 nan 8.150 nan 0.000 0.448 136 S N 0.168 115.878 115.700 0.017 0.000 2.399 136 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 136 S C 1.362 175.970 174.600 0.013 0.000 1.022 136 S CA 1.383 59.590 58.200 0.012 0.000 0.983 136 S CB -0.504 62.703 63.200 0.011 0.000 0.803 136 S HN 0.643 nan 8.310 nan 0.000 0.480 137 D N 1.575 121.988 120.400 0.021 0.000 2.137 137 D HA 0.083 4.723 4.640 -0.000 0.000 0.202 137 D C 2.043 178.358 176.300 0.025 0.000 0.970 137 D CA 0.907 54.922 54.000 0.026 0.000 0.837 137 D CB -0.146 40.676 40.800 0.037 0.000 0.981 137 D HN 0.389 nan 8.370 nan 0.000 0.475 138 L N 0.905 122.144 121.223 0.026 0.000 2.109 138 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 138 L C 2.623 179.477 176.870 -0.026 0.000 1.086 138 L CA 0.347 55.192 54.840 0.008 0.000 0.760 138 L CB -0.254 41.810 42.059 0.009 0.000 0.910 138 L HN -0.096 nan 8.230 nan 0.000 0.437 139 V N 0.132 120.036 119.914 -0.017 0.000 2.568 139 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 139 V C 1.903 177.985 176.094 -0.020 0.000 1.072 139 V CA 1.869 64.155 62.300 -0.024 0.000 1.084 139 V CB -0.375 31.441 31.823 -0.013 0.000 0.676 139 V HN 0.468 nan 8.190 nan 0.000 0.469 140 D N -0.240 120.154 120.400 -0.011 0.000 2.264 140 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 140 D C 1.734 178.027 176.300 -0.012 0.000 0.966 140 D CA 0.966 54.962 54.000 -0.008 0.000 0.864 140 D CB 0.008 40.808 40.800 -0.000 0.000 0.933 140 D HN 0.426 nan 8.370 nan 0.000 0.499 141 L N -0.575 120.638 121.223 -0.018 0.000 2.591 141 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 141 L C 1.415 178.262 176.870 -0.039 0.000 1.133 141 L CA 0.215 55.042 54.840 -0.021 0.000 0.880 141 L CB -0.095 41.954 42.059 -0.016 0.000 1.033 141 L HN 0.019 nan 8.230 nan 0.000 0.450 142 G N 0.152 108.927 108.800 -0.042 0.000 2.143 142 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 142 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 142 G C 0.241 175.094 174.900 -0.078 0.000 0.991 142 G CA -0.155 44.917 45.100 -0.047 0.000 0.689 142 G HN 0.172 nan 8.290 nan 0.000 0.522 143 M N 2.360 121.891 119.600 -0.115 0.000 2.069 143 M HA 0.351 4.830 4.480 -0.000 0.000 0.349 143 M C 1.775 177.993 176.300 -0.137 0.000 1.194 143 M CA 0.542 55.725 55.300 -0.194 0.000 1.081 143 M CB 0.575 32.951 32.600 -0.373 0.000 1.500 143 M HN 0.375 nan 8.290 nan 0.000 0.438 144 T N 1.793 116.288 114.554 -0.098 0.000 3.081 144 T HA 0.238 4.587 4.350 -0.000 0.000 0.255 144 T C 0.876 175.554 174.700 -0.037 0.000 1.113 144 T CA -0.001 62.067 62.100 -0.053 0.000 1.082 144 T CB -0.069 68.780 68.868 -0.031 0.000 0.939 144 T HN 0.554 nan 8.240 nan 0.000 0.506 145 L N 3.478 124.667 121.223 -0.056 0.000 2.456 145 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 145 L C 1.102 177.994 176.870 0.036 0.000 1.189 145 L CA -0.697 54.147 54.840 0.007 0.000 0.846 145 L CB 0.424 42.508 42.059 0.043 0.000 1.111 145 L HN 0.359 nan 8.230 nan 0.000 0.475 146 S N 2.385 118.126 115.700 0.068 0.000 2.589 146 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 146 S C -1.819 172.861 174.600 0.133 0.000 1.342 146 S CA -1.066 57.181 58.200 0.078 0.000 1.005 146 S CB 0.797 64.038 63.200 0.068 0.000 0.909 146 S HN 0.424 nan 8.310 nan 0.000 0.555 147 P HA -0.154 nan 4.420 nan 0.000 0.215 147 P C 1.734 179.137 177.300 0.171 0.000 1.163 147 P CA 2.234 65.428 63.100 0.157 0.000 0.894 147 P CB -0.326 31.432 31.700 0.098 0.000 0.791 148 A N -0.053 122.841 122.820 0.122 0.000 1.873 148 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 148 A C 2.050 179.770 177.584 0.228 0.000 1.193 148 A CA 2.405 54.520 52.037 0.130 0.000 0.629 148 A CB -1.591 17.457 19.000 0.080 0.000 0.826 148 A HN 0.131 nan 8.150 nan 0.000 0.447 149 D N -1.843 118.677 120.400 0.200 0.000 2.144 149 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 149 D C 1.715 178.180 176.300 0.276 0.000 0.984 149 D CA 1.413 55.541 54.000 0.215 0.000 0.834 149 D CB -0.437 40.456 40.800 0.155 0.000 0.955 149 D HN 0.550 nan 8.370 nan 0.000 0.465 150 Y N 1.911 122.284 120.300 0.122 0.000 2.163 150 Y HA -0.102 4.448 4.550 -0.000 0.000 0.288 150 Y C 2.303 178.294 175.900 0.152 0.000 1.136 150 Y CA 1.073 59.239 58.100 0.111 0.000 1.147 150 Y CB -0.732 37.781 38.460 0.088 0.000 0.987 150 Y HN -0.060 nan 8.280 nan 0.000 0.509 151 A N 0.061 122.979 122.820 0.163 0.000 1.908 151 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 151 A C 2.289 180.054 177.584 0.302 0.000 1.181 151 A CA 1.953 54.100 52.037 0.183 0.000 0.627 151 A CB -0.928 18.265 19.000 0.323 0.000 0.818 151 A HN 0.634 nan 8.150 nan 0.000 0.445 152 E N -0.502 119.937 120.200 0.397 0.000 2.077 152 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 152 E C 2.267 178.902 176.600 0.057 0.000 0.989 152 E CA 1.242 57.740 56.400 0.163 0.000 0.800 152 E CB -0.136 29.741 29.700 0.296 0.000 0.746 152 E HN 0.598 nan 8.360 nan 0.000 0.452 153 R N -0.205 120.347 120.500 0.086 0.000 2.073 153 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 153 R C 2.303 178.578 176.300 -0.041 0.000 1.134 153 R CA 1.283 57.416 56.100 0.056 0.000 0.952 153 R CB -0.206 30.174 30.300 0.135 0.000 0.850 153 R HN 0.185 nan 8.270 nan 0.000 0.433 154 L N 0.478 121.621 121.223 -0.132 0.000 2.083 154 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 154 L C 2.397 179.160 176.870 -0.178 0.000 1.083 154 L CA 2.041 56.768 54.840 -0.188 0.000 0.752 154 L CB -0.958 40.913 42.059 -0.312 0.000 0.899 154 L HN 0.307 nan 8.230 nan 0.000 0.433 155 A N -0.923 121.754 122.820 -0.239 0.000 1.898 155 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 155 A C 2.499 179.709 177.584 -0.623 0.000 1.181 155 A CA 1.640 53.409 52.037 -0.447 0.000 0.620 155 A CB -0.884 17.601 19.000 -0.859 0.000 0.819 155 A HN 0.383 nan 8.150 nan 0.000 0.442 156 A N -0.473 122.093 122.820 -0.423 0.000 1.908 156 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 156 A C 2.143 179.607 177.584 -0.200 0.000 1.181 156 A CA 1.827 53.732 52.037 -0.221 0.000 0.627 156 A CB -0.665 18.379 19.000 0.074 0.000 0.818 156 A HN 0.653 nan 8.150 nan 0.000 0.445 157 L N -0.258 120.884 121.223 -0.135 0.000 2.083 157 L HA -0.111 4.228 4.340 -0.000 0.000 0.209 157 L C 2.507 179.316 176.870 -0.102 0.000 1.083 157 L CA 2.694 57.481 54.840 -0.090 0.000 0.752 157 L CB -0.968 41.058 42.059 -0.056 0.000 0.899 157 L HN 0.396 nan 8.230 nan 0.000 0.433 158 T N -0.915 113.566 114.554 -0.121 0.000 2.652 158 T HA -0.307 4.043 4.350 -0.000 0.000 0.267 158 T C 1.749 176.430 174.700 -0.031 0.000 1.039 158 T CA 1.906 63.977 62.100 -0.048 0.000 1.153 158 T CB -0.247 68.624 68.868 0.005 0.000 0.863 158 T HN 0.514 nan 8.240 nan 0.000 0.428 159 Q N 0.772 120.442 119.800 -0.217 0.000 2.124 159 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 159 Q C 2.082 177.965 176.000 -0.195 0.000 0.977 159 Q CA 1.312 56.883 55.803 -0.386 0.000 0.850 159 Q CB -0.039 28.064 28.738 -1.057 0.000 0.901 159 Q HN 0.456 nan 8.270 nan 0.000 0.429 160 K N -0.531 119.777 120.400 -0.154 0.000 2.148 160 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 160 K C 1.858 178.428 176.600 -0.051 0.000 1.050 160 K CA 1.123 57.358 56.287 -0.087 0.000 0.942 160 K CB 0.007 32.468 32.500 -0.065 0.000 0.724 160 K HN 0.267 nan 8.250 nan 0.000 0.446 161 C N 0.894 120.169 119.300 -0.042 0.000 2.539 161 C HA 0.134 4.594 4.460 -0.000 0.000 0.271 161 C C 1.350 176.337 174.990 -0.005 0.000 1.412 161 C CA 0.307 59.314 59.018 -0.018 0.000 1.729 161 C CB -1.410 26.323 27.740 -0.013 0.000 1.739 161 C HN 0.767 nan 8.230 nan 0.000 0.570 162 G N 0.896 109.693 108.800 -0.006 0.000 2.198 162 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 162 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 162 G C -0.031 174.895 174.900 0.043 0.000 1.042 162 G CA -0.204 44.905 45.100 0.016 0.000 0.791 162 G HN 0.523 nan 8.290 nan 0.000 0.502 163 L N -0.309 120.957 121.223 0.070 0.000 2.439 163 L HA 0.289 4.629 4.340 -0.000 0.000 0.261 163 L C 1.343 178.265 176.870 0.085 0.000 1.153 163 L CA -0.513 54.355 54.840 0.047 0.000 0.808 163 L CB 0.492 42.557 42.059 0.010 0.000 1.126 163 L HN -0.001 nan 8.230 nan 0.000 0.460 164 D N 0.998 121.368 120.400 -0.050 0.000 2.144 164 D HA 0.017 4.657 4.640 -0.000 0.000 0.199 164 D C 0.840 176.947 176.300 -0.322 0.000 0.984 164 D CA 1.122 55.057 54.000 -0.107 0.000 0.834 164 D CB 0.366 41.065 40.800 -0.169 0.000 0.955 164 D HN 0.735 nan 8.370 nan 0.000 0.465 165 G N -1.468 107.002 108.800 -0.551 0.000 2.570 165 G HA2 0.484 4.444 3.960 -0.000 0.000 0.310 165 G HA3 0.484 4.444 3.960 -0.000 0.000 0.310 165 G C -1.806 172.604 174.900 -0.817 0.000 1.266 165 G CA -0.304 44.170 45.100 -1.044 0.000 0.825 165 G HN 0.032 nan 8.290 nan 0.000 0.483 166 V N -0.897 118.641 119.914 -0.628 0.000 3.012 166 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 166 V C -0.860 175.136 176.094 -0.164 0.000 1.166 166 V CA -0.617 61.495 62.300 -0.312 0.000 0.974 166 V CB 2.253 33.960 31.823 -0.194 0.000 1.040 166 V HN 0.700 nan 8.190 nan 0.000 0.428 167 V N 4.500 124.349 119.914 -0.108 0.000 2.407 167 V HA 0.696 4.816 4.120 -0.000 0.000 0.278 167 V C 0.140 176.229 176.094 -0.007 0.000 1.037 167 V CA 0.022 62.287 62.300 -0.059 0.000 0.900 167 V CB 0.917 32.706 31.823 -0.056 0.000 0.983 167 V HN 1.195 nan 8.190 nan 0.000 0.459 168 C N 2.137 121.438 119.300 0.001 0.000 3.293 168 C HA 0.798 5.257 4.460 -0.000 0.000 0.362 168 C C -0.016 174.947 174.990 -0.046 0.000 1.539 168 C CA -0.818 58.192 59.018 -0.012 0.000 1.201 168 C CB 1.276 29.005 27.740 -0.017 0.000 1.770 168 C HN 0.742 nan 8.230 nan 0.000 0.440 169 S N 0.067 115.715 115.700 -0.085 0.000 2.610 169 S HA 0.551 5.021 4.470 -0.000 0.000 0.273 169 S C 1.189 175.725 174.600 -0.106 0.000 1.274 169 S CA 0.298 58.454 58.200 -0.073 0.000 1.023 169 S CB 1.206 64.368 63.200 -0.064 0.000 0.962 169 S HN 2.071 nan 8.310 nan 0.000 0.523 170 A N 3.141 125.923 122.820 -0.065 0.000 2.125 170 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 170 A C 1.996 179.530 177.584 -0.083 0.000 1.156 170 A CA 0.894 52.894 52.037 -0.062 0.000 0.671 170 A CB -0.491 18.491 19.000 -0.030 0.000 0.794 170 A HN 0.823 nan 8.150 nan 0.000 0.459 171 Q N -0.376 119.369 119.800 -0.092 0.000 2.437 171 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 171 Q C 0.738 176.650 176.000 -0.146 0.000 0.972 171 Q CA 1.285 57.034 55.803 -0.090 0.000 0.903 171 Q CB -0.023 28.675 28.738 -0.066 0.000 0.967 171 Q HN 0.828 nan 8.270 nan 0.000 0.486 172 E N -0.979 119.061 120.200 -0.267 0.000 2.511 172 E HA 0.201 4.551 4.350 -0.000 0.000 0.209 172 E C 1.487 177.835 176.600 -0.420 0.000 0.986 172 E CA 0.449 56.556 56.400 -0.488 0.000 0.974 172 E CB 0.291 29.352 29.700 -1.066 0.000 1.030 172 E HN 0.221 nan 8.360 nan 0.000 0.490 173 A N 0.796 123.490 122.820 -0.210 0.000 1.873 173 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 173 A C 2.289 179.896 177.584 0.038 0.000 1.193 173 A CA 1.786 53.793 52.037 -0.049 0.000 0.629 173 A CB -0.896 18.088 19.000 -0.027 0.000 0.826 173 A HN 0.148 nan 8.150 nan 0.000 0.447 174 V N 0.119 120.039 119.914 0.010 0.000 2.255 174 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 174 V C 2.782 178.920 176.094 0.073 0.000 1.051 174 V CA 2.263 64.585 62.300 0.036 0.000 1.018 174 V CB -0.856 30.975 31.823 0.013 0.000 0.641 174 V HN 0.556 nan 8.190 nan 0.000 0.445 175 R N -0.417 120.131 120.500 0.079 0.000 2.081 175 R HA -0.105 4.234 4.340 -0.000 0.000 0.235 175 R C 2.263 178.726 176.300 0.271 0.000 1.131 175 R CA 1.834 58.016 56.100 0.138 0.000 0.960 175 R CB -0.771 29.619 30.300 0.151 0.000 0.856 175 R HN 0.580 nan 8.270 nan 0.000 0.436 176 F N 0.510 120.513 119.950 0.088 0.000 2.186 176 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 176 F C 2.394 178.322 175.800 0.213 0.000 1.090 176 F CA 0.551 58.697 58.000 0.244 0.000 1.307 176 F CB -0.021 39.221 39.000 0.404 0.000 1.019 176 F HN 0.016 nan 8.300 nan 0.000 0.489 177 K N 1.016 121.615 120.400 0.332 0.000 2.057 177 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 177 K C 2.023 178.688 176.600 0.108 0.000 1.050 177 K CA 1.551 57.968 56.287 0.215 0.000 0.935 177 K CB -0.480 32.106 32.500 0.143 0.000 0.715 177 K HN 0.414 nan 8.250 nan 0.000 0.439 178 Q N -0.744 119.086 119.800 0.051 0.000 2.297 178 Q HA -0.030 4.310 4.340 -0.000 0.000 0.204 178 Q C 1.479 177.419 176.000 -0.099 0.000 0.962 178 Q CA 1.171 56.967 55.803 -0.012 0.000 0.879 178 Q CB 0.075 28.806 28.738 -0.012 0.000 0.947 178 Q HN 0.041 nan 8.270 nan 0.000 0.462 179 V N -0.432 119.348 119.914 -0.223 0.000 2.992 179 V HA 0.010 4.130 4.120 -0.000 0.000 0.250 179 V C 0.736 176.430 176.094 -0.667 0.000 1.090 179 V CA 0.824 62.810 62.300 -0.525 0.000 1.101 179 V CB -0.116 31.198 31.823 -0.848 0.000 0.743 179 V HN 0.284 nan 8.190 nan 0.000 0.468 180 F N 0.238 120.162 119.950 -0.044 0.000 2.728 180 F HA 0.638 5.164 4.527 -0.000 0.000 0.314 180 F C 1.239 177.017 175.800 -0.036 0.000 1.094 180 F CA 0.015 57.938 58.000 -0.128 0.000 1.217 180 F CB 0.124 39.018 39.000 -0.176 0.000 1.056 180 F HN 0.176 nan 8.300 nan 0.000 0.577 181 G N 0.643 109.529 108.800 0.143 0.000 2.699 181 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 181 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 181 G C 0.236 175.234 174.900 0.164 0.000 1.301 181 G CA -0.618 44.555 45.100 0.120 0.000 0.816 181 G HN -0.030 nan 8.290 nan 0.000 0.595 182 Q N -0.083 119.783 119.800 0.111 0.000 2.297 182 Q HA -0.026 4.314 4.340 -0.000 0.000 0.204 182 Q C 2.219 178.286 176.000 0.111 0.000 0.962 182 Q CA 1.658 57.521 55.803 0.100 0.000 0.879 182 Q CB 0.008 28.782 28.738 0.060 0.000 0.947 182 Q HN 0.736 nan 8.270 nan 0.000 0.462 183 E N 0.010 120.287 120.200 0.128 0.000 2.158 183 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 183 E C 0.158 176.869 176.600 0.185 0.000 0.982 183 E CA -0.078 56.399 56.400 0.127 0.000 0.823 183 E CB -0.148 29.618 29.700 0.110 0.000 0.766 183 E HN 0.270 nan 8.360 nan 0.000 0.468 184 F N 2.735 122.712 119.950 0.045 0.000 2.519 184 F HA -0.006 4.521 4.527 -0.000 0.000 0.375 184 F C 0.601 176.424 175.800 0.039 0.000 1.084 184 F CA -0.224 57.791 58.000 0.026 0.000 1.147 184 F CB 0.302 39.330 39.000 0.046 0.000 1.088 184 F HN -0.341 nan 8.300 nan 0.000 0.555 185 K N 6.948 127.203 120.400 -0.242 0.000 2.326 185 K HA 0.354 4.674 4.320 -0.000 0.000 0.275 185 K C -0.837 175.626 176.600 -0.229 0.000 1.018 185 K CA -0.229 55.956 56.287 -0.170 0.000 0.962 185 K CB 0.949 33.384 32.500 -0.108 0.000 0.953 185 K HN 0.599 nan 8.250 nan 0.000 0.475 186 L N 3.010 124.198 121.223 -0.059 0.000 2.349 186 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 186 L C -0.830 176.057 176.870 0.029 0.000 0.996 186 L CA -1.159 53.670 54.840 -0.019 0.000 0.825 186 L CB 1.780 43.870 42.059 0.053 0.000 1.243 186 L HN 0.284 nan 8.230 nan 0.000 0.412 187 V N 1.693 121.607 119.914 0.000 0.000 2.357 187 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 187 V C 0.150 176.262 176.094 0.030 0.000 1.018 187 V CA -0.448 61.876 62.300 0.040 0.000 0.841 187 V CB 1.814 33.586 31.823 -0.085 0.000 0.991 187 V HN 0.844 nan 8.190 nan 0.000 0.437 188 T N 4.192 118.779 114.554 0.054 0.000 2.809 188 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 188 T C -2.751 171.977 174.700 0.047 0.000 1.015 188 T CA -2.003 60.116 62.100 0.032 0.000 0.954 188 T CB 2.221 71.094 68.868 0.009 0.000 0.950 188 T HN 0.345 nan 8.240 nan 0.000 0.450 189 P HA 0.556 nan 4.420 nan 0.000 0.338 189 P C 0.882 178.198 177.300 0.026 0.000 1.308 189 P CA 0.030 63.159 63.100 0.048 0.000 0.753 189 P CB 0.096 31.826 31.700 0.050 0.000 1.579 190 G N -0.964 107.848 108.800 0.020 0.000 2.246 190 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.273 190 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.273 190 G C -0.318 174.587 174.900 0.009 0.000 1.055 190 G CA -0.362 44.744 45.100 0.010 0.000 0.851 190 G HN 0.293 nan 8.290 nan 0.000 0.500 191 I N 0.742 121.320 120.570 0.014 0.000 2.312 191 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 191 I C 0.289 176.411 176.117 0.008 0.000 1.008 191 I CA -0.670 60.638 61.300 0.013 0.000 1.226 191 I CB 1.229 39.244 38.000 0.024 0.000 1.371 191 I HN 0.022 nan 8.210 nan 0.000 0.468 192 R N 7.802 128.305 120.500 0.004 0.000 2.388 192 R HA 0.466 4.806 4.340 -0.000 0.000 0.314 192 R C -2.523 173.779 176.300 0.003 0.000 0.959 192 R CA -1.769 54.332 56.100 0.001 0.000 0.851 192 R CB 2.067 32.366 30.300 -0.002 0.000 1.168 192 R HN 0.329 nan 8.270 nan 0.000 0.472 193 P HA 0.055 nan 4.420 nan 0.000 0.275 193 P C -0.555 176.747 177.300 0.003 0.000 1.266 193 P CA -0.554 62.549 63.100 0.005 0.000 0.793 193 P CB 0.621 32.326 31.700 0.008 0.000 1.074 194 Q N -0.015 119.788 119.800 0.004 0.000 2.308 194 Q HA 0.089 4.429 4.340 -0.000 0.000 0.313 194 Q C 1.407 177.408 176.000 0.001 0.000 1.075 194 Q CA 1.476 57.281 55.803 0.002 0.000 0.995 194 Q CB -1.168 27.572 28.738 0.003 0.000 1.107 194 Q HN 0.930 nan 8.270 nan 0.000 0.380 195 G N 2.192 110.992 108.800 -0.000 0.000 2.153 195 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 195 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 195 G C 0.124 175.022 174.900 -0.003 0.000 0.994 195 G CA 0.529 45.628 45.100 -0.001 0.000 0.698 195 G HN 0.846 nan 8.290 nan 0.000 0.521 196 S N -0.759 114.939 115.700 -0.004 0.000 2.541 196 S HA 0.640 5.110 4.470 -0.000 0.000 0.283 196 S C -0.044 174.550 174.600 -0.009 0.000 1.196 196 S CA -0.281 57.914 58.200 -0.008 0.000 1.062 196 S CB 2.460 65.655 63.200 -0.008 0.000 1.009 196 S HN 0.584 nan 8.310 nan 0.000 0.502 197 E N 1.448 121.641 120.200 -0.012 0.000 2.376 197 E HA 0.432 4.782 4.350 -0.000 0.000 0.266 197 E C 0.937 177.529 176.600 -0.012 0.000 1.009 197 E CA 0.307 56.699 56.400 -0.012 0.000 0.902 197 E CB 0.746 30.437 29.700 -0.016 0.000 0.972 197 E HN 0.744 nan 8.360 nan 0.000 0.439 198 A N 4.348 127.162 122.820 -0.009 0.000 1.897 198 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 198 A C 1.594 179.173 177.584 -0.009 0.000 1.181 198 A CA 1.448 53.481 52.037 -0.007 0.000 0.620 198 A CB -1.319 17.679 19.000 -0.004 0.000 0.821 198 A HN 1.147 nan 8.150 nan 0.000 0.443 199 G N 0.370 109.164 108.800 -0.010 0.000 2.531 199 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.274 199 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.274 199 G C 0.348 175.244 174.900 -0.007 0.000 1.159 199 G CA 0.694 45.786 45.100 -0.012 0.000 0.969 199 G HN 0.936 nan 8.290 nan 0.000 0.554 200 D N 1.065 121.461 120.400 -0.006 0.000 2.319 200 D HA 0.210 4.850 4.640 -0.000 0.000 0.230 200 D C 0.925 177.228 176.300 0.005 0.000 1.094 200 D CA 0.469 54.469 54.000 0.000 0.000 0.856 200 D CB 0.224 41.024 40.800 0.001 0.000 0.915 200 D HN 0.399 nan 8.370 nan 0.000 0.517 201 Q N 0.463 120.264 119.800 0.002 0.000 2.288 201 Q HA 0.262 4.601 4.340 -0.000 0.000 0.254 201 Q C 0.745 176.748 176.000 0.006 0.000 0.932 201 Q CA -0.178 55.628 55.803 0.005 0.000 0.902 201 Q CB 1.247 29.986 28.738 0.001 0.000 1.203 201 Q HN -0.102 nan 8.270 nan 0.000 0.415 202 R N 2.271 122.777 120.500 0.010 0.000 2.197 202 R HA 0.253 4.593 4.340 -0.000 0.000 0.188 202 R C -0.104 176.200 176.300 0.006 0.000 1.015 202 R CA 0.453 56.558 56.100 0.009 0.000 1.132 202 R CB 0.205 30.515 30.300 0.015 0.000 1.134 202 R HN 0.443 nan 8.270 nan 0.000 0.560 203 R N 2.391 122.895 120.500 0.005 0.000 2.593 203 R HA 0.344 4.683 4.340 -0.000 0.000 0.282 203 R C 0.169 176.465 176.300 -0.007 0.000 1.300 203 R CA -0.082 56.017 56.100 -0.003 0.000 1.221 203 R CB 0.111 30.407 30.300 -0.007 0.000 1.157 203 R HN 0.235 nan 8.270 nan 0.000 0.555 204 I N -1.706 118.861 120.570 -0.005 0.000 2.982 204 I HA 0.669 4.839 4.170 -0.000 0.000 0.312 204 I C -0.406 175.707 176.117 -0.007 0.000 1.041 204 I CA -1.202 60.095 61.300 -0.005 0.000 1.053 204 I CB 2.091 40.090 38.000 -0.002 0.000 1.248 204 I HN 0.291 nan 8.210 nan 0.000 0.471 205 M N 1.590 121.187 119.600 -0.005 0.000 2.682 205 M HA 0.317 4.797 4.480 -0.000 0.000 0.272 205 M C -0.630 175.671 176.300 0.000 0.000 1.232 205 M CA -0.587 54.710 55.300 -0.004 0.000 0.849 205 M CB 2.901 35.496 32.600 -0.009 0.000 1.695 205 M HN 0.907 nan 8.290 nan 0.000 0.481 206 T N -2.131 112.424 114.554 0.001 0.000 2.816 206 T HA 0.403 4.752 4.350 -0.000 0.000 0.282 206 T C -2.397 172.307 174.700 0.007 0.000 0.993 206 T CA -1.448 60.655 62.100 0.004 0.000 0.994 206 T CB 0.809 69.680 68.868 0.004 0.000 1.025 206 T HN 0.300 nan 8.240 nan 0.000 0.529 207 P HA -0.114 nan 4.420 nan 0.000 0.214 207 P C 1.347 178.652 177.300 0.008 0.000 1.163 207 P CA 1.209 64.317 63.100 0.014 0.000 0.889 207 P CB 0.004 31.715 31.700 0.019 0.000 0.790 208 E N -0.483 119.721 120.200 0.007 0.000 2.085 208 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 208 E C 2.161 178.761 176.600 0.000 0.000 0.994 208 E CA 1.380 57.782 56.400 0.003 0.000 0.801 208 E CB -0.876 28.826 29.700 0.003 0.000 0.743 208 E HN 0.407 nan 8.360 nan 0.000 0.453 209 Q N -0.171 119.629 119.800 -0.000 0.000 2.079 209 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 209 Q C 2.259 178.256 176.000 -0.005 0.000 0.974 209 Q CA 1.341 57.142 55.803 -0.003 0.000 0.840 209 Q CB -0.227 28.509 28.738 -0.004 0.000 0.898 209 Q HN 0.330 nan 8.270 nan 0.000 0.430 210 A N 0.929 123.747 122.820 -0.004 0.000 1.883 210 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 210 A C 2.070 179.650 177.584 -0.008 0.000 1.186 210 A CA 1.305 53.339 52.037 -0.006 0.000 0.624 210 A CB -0.774 18.227 19.000 0.001 0.000 0.822 210 A HN 0.353 nan 8.150 nan 0.000 0.444 211 L N -0.016 121.203 121.223 -0.006 0.000 2.042 211 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 211 L C 2.686 179.549 176.870 -0.011 0.000 1.076 211 L CA 2.618 57.450 54.840 -0.012 0.000 0.749 211 L CB -0.653 41.401 42.059 -0.009 0.000 0.893 211 L HN 0.395 nan 8.230 nan 0.000 0.432 212 S N -0.915 114.780 115.700 -0.007 0.000 2.382 212 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 212 S C 2.094 176.691 174.600 -0.004 0.000 1.027 212 S CA 1.083 59.280 58.200 -0.005 0.000 0.991 212 S CB -0.459 62.739 63.200 -0.004 0.000 0.823 212 S HN 0.607 nan 8.310 nan 0.000 0.469 213 A N -0.132 122.685 122.820 -0.006 0.000 2.121 213 A HA 0.364 4.684 4.320 -0.000 0.000 0.218 213 A C 1.774 179.360 177.584 0.003 0.000 1.154 213 A CA 1.318 53.352 52.037 -0.005 0.000 0.679 213 A CB -1.123 17.869 19.000 -0.014 0.000 0.795 213 A HN 1.496 nan 8.150 nan 0.000 0.458 214 G N -1.519 107.281 108.800 -0.000 0.000 2.148 214 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.203 214 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.203 214 G C 0.401 175.299 174.900 -0.002 0.000 0.993 214 G CA 0.366 45.468 45.100 0.004 0.000 0.661 214 G HN 1.701 nan 8.290 nan 0.000 0.518 215 V N -1.943 117.964 119.914 -0.011 0.000 3.178 215 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 215 V C 1.059 177.110 176.094 -0.072 0.000 1.107 215 V CA 1.007 63.296 62.300 -0.018 0.000 1.195 215 V CB 1.004 32.822 31.823 -0.009 0.000 0.993 215 V HN 0.169 nan 8.190 nan 0.000 0.493 216 D N 0.766 121.101 120.400 -0.108 0.000 2.324 216 D HA 0.154 4.793 4.640 -0.000 0.000 0.212 216 D C -0.418 175.498 176.300 -0.641 0.000 0.984 216 D CA 1.299 55.101 54.000 -0.329 0.000 0.885 216 D CB 0.452 41.095 40.800 -0.263 0.000 0.996 216 D HN 0.713 nan 8.370 nan 0.000 0.505 217 Y N 0.201 120.511 120.300 0.017 0.000 2.513 217 Y HA 0.335 4.884 4.550 -0.000 0.000 0.340 217 Y C -0.243 175.674 175.900 0.028 0.000 1.055 217 Y CA -1.166 56.958 58.100 0.040 0.000 1.020 217 Y CB 1.696 40.195 38.460 0.065 0.000 1.301 217 Y HN -0.266 nan 8.280 nan 0.000 0.453 218 M N 1.648 121.358 119.600 0.184 0.000 2.321 218 M HA 0.827 5.307 4.480 -0.000 0.000 0.315 218 M C -1.840 174.544 176.300 0.140 0.000 1.052 218 M CA -1.068 54.305 55.300 0.122 0.000 0.936 218 M CB 1.922 34.565 32.600 0.072 0.000 1.639 218 M HN 0.289 nan 8.290 nan 0.000 0.433 219 V N 5.194 125.183 119.914 0.124 0.000 2.383 219 V HA 0.501 4.621 4.120 -0.000 0.000 0.275 219 V C -0.165 175.980 176.094 0.085 0.000 1.036 219 V CA -0.334 62.043 62.300 0.129 0.000 0.889 219 V CB 1.069 32.981 31.823 0.148 0.000 0.985 219 V HN 0.788 nan 8.190 nan 0.000 0.459 220 I N 4.062 124.679 120.570 0.080 0.000 2.418 220 I HA 0.585 4.755 4.170 -0.000 0.000 0.287 220 I C 0.923 177.053 176.117 0.022 0.000 1.008 220 I CA -0.239 61.088 61.300 0.045 0.000 1.104 220 I CB 1.820 39.849 38.000 0.047 0.000 1.264 220 I HN 0.674 nan 8.210 nan 0.000 0.438 221 G N 4.599 113.392 108.800 -0.012 0.000 2.529 221 G HA2 0.126 4.086 3.960 -0.000 0.000 0.220 221 G HA3 0.126 4.086 3.960 -0.000 0.000 0.220 221 G C 1.212 176.046 174.900 -0.111 0.000 1.976 221 G CA -0.116 44.949 45.100 -0.059 0.000 0.789 221 G HN 0.499 nan 8.290 nan 0.000 0.695 222 R N 0.980 121.416 120.500 -0.107 0.000 2.105 222 R HA -0.061 4.279 4.340 -0.000 0.000 0.239 222 R C -0.271 175.974 176.300 -0.093 0.000 1.135 222 R CA 1.730 57.758 56.100 -0.121 0.000 0.967 222 R CB -0.932 29.311 30.300 -0.094 0.000 0.861 222 R HN 0.294 nan 8.270 nan 0.000 0.442 223 P HA -0.147 nan 4.420 nan 0.000 0.218 223 P C 0.949 178.223 177.300 -0.043 0.000 1.146 223 P CA 1.132 64.209 63.100 -0.038 0.000 0.813 223 P CB 0.198 31.887 31.700 -0.018 0.000 0.778 224 V N -0.864 119.009 119.914 -0.069 0.000 2.484 224 V HA -0.119 4.001 4.120 -0.000 0.000 0.236 224 V C 2.515 178.498 176.094 -0.185 0.000 1.062 224 V CA 2.269 64.520 62.300 -0.083 0.000 1.081 224 V CB -1.697 30.089 31.823 -0.061 0.000 0.751 224 V HN 0.170 nan 8.190 nan 0.000 0.484 225 T N -1.620 112.753 114.554 -0.301 0.000 2.881 225 T HA -0.222 4.127 4.350 -0.000 0.000 0.270 225 T C 1.445 176.011 174.700 -0.223 0.000 1.068 225 T CA 1.435 63.302 62.100 -0.388 0.000 1.131 225 T CB -0.227 68.329 68.868 -0.519 0.000 0.871 225 T HN 0.508 nan 8.240 nan 0.000 0.479 226 Q N 1.433 121.135 119.800 -0.165 0.000 2.220 226 Q HA 0.246 4.586 4.340 -0.000 0.000 0.205 226 Q C 0.667 176.633 176.000 -0.056 0.000 0.865 226 Q CA -0.289 55.452 55.803 -0.103 0.000 0.960 226 Q CB 0.607 29.283 28.738 -0.103 0.000 1.097 226 Q HN 0.709 nan 8.270 nan 0.000 0.493 227 S N -0.759 114.912 115.700 -0.047 0.000 2.645 227 S HA 0.117 4.587 4.470 -0.000 0.000 0.266 227 S C 1.452 176.054 174.600 0.003 0.000 1.258 227 S CA -0.351 57.840 58.200 -0.016 0.000 0.990 227 S CB 1.289 64.487 63.200 -0.004 0.000 0.967 227 S HN 0.117 nan 8.310 nan 0.000 0.556 228 V N -2.026 117.896 119.914 0.012 0.000 2.626 228 V HA 0.109 4.229 4.120 -0.000 0.000 0.252 228 V C 0.577 176.693 176.094 0.037 0.000 1.067 228 V CA 1.888 64.201 62.300 0.021 0.000 1.081 228 V CB -1.030 30.803 31.823 0.018 0.000 0.686 228 V HN 0.903 nan 8.190 nan 0.000 0.468 229 D N 0.392 120.819 120.400 0.045 0.000 2.517 229 D HA 0.321 4.960 4.640 -0.000 0.000 0.263 229 D C -1.654 174.702 176.300 0.093 0.000 1.233 229 D CA -2.041 51.999 54.000 0.067 0.000 0.849 229 D CB 1.500 42.333 40.800 0.055 0.000 1.261 229 D HN 0.130 nan 8.370 nan 0.000 0.516 230 P HA -0.251 nan 4.420 nan 0.000 0.217 230 P C 1.256 178.733 177.300 0.295 0.000 1.158 230 P CA 1.591 64.797 63.100 0.177 0.000 0.887 230 P CB 0.275 32.078 31.700 0.173 0.000 0.792 231 A N -0.365 122.622 122.820 0.278 0.000 1.877 231 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 231 A C 2.520 180.180 177.584 0.127 0.000 1.186 231 A CA 2.271 54.422 52.037 0.189 0.000 0.620 231 A CB -1.534 17.526 19.000 0.099 0.000 0.822 231 A HN 0.153 nan 8.150 nan 0.000 0.443 232 Q N -0.498 119.362 119.800 0.099 0.000 2.050 232 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 232 Q C 2.097 178.139 176.000 0.070 0.000 0.980 232 Q CA 2.525 58.370 55.803 0.069 0.000 0.840 232 Q CB -0.836 27.934 28.738 0.054 0.000 0.898 232 Q HN 0.603 nan 8.270 nan 0.000 0.424 233 T N 1.140 115.742 114.554 0.079 0.000 2.720 233 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 233 T C 1.619 176.365 174.700 0.078 0.000 1.037 233 T CA 1.299 63.438 62.100 0.066 0.000 1.144 233 T CB -0.368 68.534 68.868 0.056 0.000 0.864 233 T HN 0.308 nan 8.240 nan 0.000 0.444 234 L N 0.652 121.945 121.223 0.116 0.000 2.027 234 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 234 L C 2.632 179.553 176.870 0.085 0.000 1.074 234 L CA 1.711 56.626 54.840 0.124 0.000 0.745 234 L CB -0.374 41.799 42.059 0.191 0.000 0.898 234 L HN 0.220 nan 8.230 nan 0.000 0.433 235 K N -0.147 120.296 120.400 0.073 0.000 2.057 235 K HA -0.197 4.122 4.320 -0.000 0.000 0.207 235 K C 1.960 178.584 176.600 0.039 0.000 1.049 235 K CA 1.407 57.723 56.287 0.049 0.000 0.931 235 K CB -0.105 32.419 32.500 0.041 0.000 0.714 235 K HN 0.438 nan 8.250 nan 0.000 0.440 236 A N 1.064 123.909 122.820 0.040 0.000 1.930 236 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 236 A C 2.043 179.645 177.584 0.030 0.000 1.175 236 A CA 1.288 53.344 52.037 0.031 0.000 0.627 236 A CB -0.437 18.581 19.000 0.030 0.000 0.815 236 A HN 0.336 nan 8.150 nan 0.000 0.443 237 I N -0.248 120.345 120.570 0.038 0.000 2.286 237 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 237 I C 1.978 178.115 176.117 0.033 0.000 1.104 237 I CA 0.892 62.213 61.300 0.035 0.000 1.397 237 I CB -0.341 37.686 38.000 0.045 0.000 1.072 237 I HN 0.256 nan 8.210 nan 0.000 0.417 238 N N 1.017 119.740 118.700 0.037 0.000 2.309 238 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 238 N C 1.788 177.310 175.510 0.019 0.000 1.018 238 N CA 1.360 54.428 53.050 0.030 0.000 0.876 238 N CB -0.127 38.380 38.487 0.033 0.000 0.972 238 N HN 0.352 nan 8.380 nan 0.000 0.434 239 A N 0.148 122.979 122.820 0.019 0.000 1.872 239 A HA -0.019 4.300 4.320 -0.000 0.000 0.214 239 A C 2.490 180.081 177.584 0.011 0.000 1.187 239 A CA 1.350 53.395 52.037 0.013 0.000 0.614 239 A CB -0.711 18.298 19.000 0.014 0.000 0.826 239 A HN 0.210 nan 8.150 nan 0.000 0.442 240 S N 0.268 115.976 115.700 0.013 0.000 2.365 240 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 240 S C 1.891 176.495 174.600 0.007 0.000 1.037 240 S CA 1.785 59.991 58.200 0.010 0.000 1.060 240 S CB -0.694 62.514 63.200 0.012 0.000 0.974 240 S HN 0.502 nan 8.310 nan 0.000 0.427 241 L N 0.812 122.040 121.223 0.009 0.000 1.990 241 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 241 L C 2.790 179.660 176.870 0.000 0.000 1.072 241 L CA 1.673 56.515 54.840 0.004 0.000 0.755 241 L CB -0.692 41.371 42.059 0.007 0.000 0.889 241 L HN 0.297 nan 8.230 nan 0.000 0.432 242 Q N -0.167 119.634 119.800 0.002 0.000 2.170 242 Q HA -0.087 4.252 4.340 -0.000 0.000 0.203 242 Q C 1.358 177.358 176.000 -0.001 0.000 0.976 242 Q CA 0.976 56.779 55.803 -0.001 0.000 0.858 242 Q CB 0.020 28.758 28.738 -0.000 0.000 0.907 242 Q HN 0.249 nan 8.270 nan 0.000 0.433 243 R N 0.000 120.501 120.500 0.001 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 56.101 56.100 0.001 0.000 0.921 243 R CB 0.000 30.302 30.300 0.003 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535