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 2ipw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLLLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF FPLDXXXNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPYAX XEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVAALL DATA SEQUENCE SCTSHKDYPF HEEF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.048 0.000 1.055 2 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 2 S CB 0.000 63.043 63.200 -0.262 0.000 0.593 3 R N 0.771 121.241 120.500 -0.050 0.000 2.673 3 R HA 0.699 5.039 4.340 -0.000 0.000 0.281 3 R C -1.372 174.891 176.300 -0.062 0.000 0.991 3 R CA -0.686 55.378 56.100 -0.060 0.000 0.896 3 R CB 1.766 32.031 30.300 -0.058 0.000 1.201 3 R HN 0.190 nan 8.270 nan 0.000 0.457 4 L N 2.780 123.952 121.223 -0.085 0.000 2.325 4 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 4 L C -0.122 176.706 176.870 -0.070 0.000 1.054 4 L CA -1.005 53.791 54.840 -0.073 0.000 0.804 4 L CB 1.178 43.190 42.059 -0.078 0.000 1.200 4 L HN 0.334 nan 8.230 nan 0.000 0.436 5 L N 4.225 125.421 121.223 -0.044 0.000 2.319 5 L HA 0.386 4.726 4.340 -0.000 0.000 0.280 5 L C -0.309 176.550 176.870 -0.019 0.000 1.099 5 L CA -0.098 54.727 54.840 -0.025 0.000 0.828 5 L CB 1.044 43.093 42.059 -0.017 0.000 1.150 5 L HN 0.544 nan 8.230 nan 0.000 0.442 6 L N 4.725 125.949 121.223 0.001 0.000 2.375 6 L HA 0.284 4.624 4.340 -0.000 0.000 0.268 6 L C 1.713 178.599 176.870 0.027 0.000 1.058 6 L CA -0.528 54.324 54.840 0.019 0.000 0.803 6 L CB 1.115 43.209 42.059 0.058 0.000 1.212 6 L HN 0.652 nan 8.230 nan 0.000 0.451 7 N N 0.866 119.585 118.700 0.032 0.000 2.635 7 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 7 N C 0.559 176.098 175.510 0.049 0.000 1.155 7 N CA 1.125 54.197 53.050 0.037 0.000 0.927 7 N CB -0.391 38.121 38.487 0.042 0.000 0.976 7 N HN 0.796 nan 8.380 nan 0.000 0.448 8 N N -1.359 117.370 118.700 0.048 0.000 2.236 8 N HA 0.199 4.939 4.740 -0.000 0.000 0.196 8 N C 1.118 176.643 175.510 0.026 0.000 1.114 8 N CA 0.194 53.268 53.050 0.039 0.000 0.859 8 N CB 0.717 39.216 38.487 0.020 0.000 0.982 8 N HN 0.139 nan 8.380 nan 0.000 0.493 9 G N -0.325 108.492 108.800 0.028 0.000 2.213 9 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 9 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 9 G C 0.257 175.175 174.900 0.029 0.000 0.991 9 G CA -0.020 45.092 45.100 0.021 0.000 0.629 9 G HN 0.715 nan 8.290 nan 0.000 0.517 10 A N 0.032 122.883 122.820 0.052 0.000 2.304 10 A HA 0.713 5.033 4.320 -0.000 0.000 0.271 10 A C 0.334 177.967 177.584 0.083 0.000 1.091 10 A CA 0.235 52.326 52.037 0.090 0.000 0.812 10 A CB 0.481 19.575 19.000 0.155 0.000 1.056 10 A HN 0.386 nan 8.150 nan 0.000 0.489 11 K N 1.001 121.452 120.400 0.084 0.000 2.265 11 K HA 0.423 4.743 4.320 -0.000 0.000 0.267 11 K C -0.752 175.805 176.600 -0.071 0.000 0.994 11 K CA 0.011 56.303 56.287 0.007 0.000 0.860 11 K CB 1.741 34.243 32.500 0.004 0.000 1.099 11 K HN 0.759 nan 8.250 nan 0.000 0.448 12 M N 4.890 124.323 119.600 -0.278 0.000 2.129 12 M HA 0.328 4.808 4.480 -0.000 0.000 0.348 12 M C -2.491 173.558 176.300 -0.419 0.000 1.116 12 M CA -1.997 52.855 55.300 -0.747 0.000 1.022 12 M CB 1.224 33.276 32.600 -0.913 0.000 1.599 12 M HN 0.197 nan 8.290 nan 0.000 0.449 13 P HA 0.010 nan 4.420 nan 0.000 0.262 13 P C 0.530 177.859 177.300 0.048 0.000 1.199 13 P CA 0.338 63.407 63.100 -0.050 0.000 0.763 13 P CB 0.361 32.114 31.700 0.087 0.000 0.790 14 I N 3.332 123.929 120.570 0.045 0.000 2.423 14 I HA -0.162 4.007 4.170 -0.000 0.000 0.254 14 I C 0.544 176.717 176.117 0.093 0.000 1.151 14 I CA 1.138 62.473 61.300 0.059 0.000 1.421 14 I CB 0.176 38.208 38.000 0.054 0.000 1.079 14 I HN 0.208 nan 8.210 nan 0.000 0.431 15 L N 0.540 121.844 121.223 0.135 0.000 2.322 15 L HA 0.713 5.053 4.340 -0.000 0.000 0.281 15 L C -0.126 176.805 176.870 0.102 0.000 1.014 15 L CA -0.099 54.789 54.840 0.080 0.000 0.815 15 L CB 1.349 43.432 42.059 0.040 0.000 1.247 15 L HN -0.045 nan 8.230 nan 0.000 0.421 16 G N 3.756 112.557 108.800 0.002 0.000 2.642 16 G HA2 0.557 4.517 3.960 -0.000 0.000 0.293 16 G HA3 0.557 4.517 3.960 -0.000 0.000 0.293 16 G C -2.175 172.805 174.900 0.135 0.000 1.341 16 G CA -0.750 44.265 45.100 -0.142 0.000 0.916 16 G HN 0.657 nan 8.290 nan 0.000 0.474 17 L N 1.372 122.680 121.223 0.142 0.000 2.287 17 L HA 0.741 5.081 4.340 -0.000 0.000 0.287 17 L C 0.734 177.634 176.870 0.049 0.000 1.022 17 L CA -0.225 54.662 54.840 0.079 0.000 0.814 17 L CB 1.094 43.093 42.059 -0.100 0.000 1.217 17 L HN 0.672 nan 8.230 nan 0.000 0.420 18 G N 1.767 110.608 108.800 0.069 0.000 2.476 18 G HA2 0.431 4.391 3.960 -0.000 0.000 0.269 18 G HA3 0.431 4.391 3.960 -0.000 0.000 0.269 18 G C 0.370 175.320 174.900 0.083 0.000 1.195 18 G CA 0.273 45.436 45.100 0.106 0.000 0.843 18 G HN 0.761 nan 8.290 nan 0.000 0.545 19 T N -2.723 111.909 114.554 0.129 0.000 3.111 19 T HA 0.077 4.427 4.350 -0.000 0.000 0.284 19 T C 0.010 174.689 174.700 -0.035 0.000 0.983 19 T CA -0.538 61.616 62.100 0.090 0.000 0.900 19 T CB -0.072 68.906 68.868 0.183 0.000 1.132 19 T HN 0.446 nan 8.240 nan 0.000 0.531 20 W N 3.461 124.461 121.300 -0.500 0.000 2.303 20 W HA 0.490 5.150 4.660 -0.000 0.000 0.318 20 W C 0.545 176.841 176.519 -0.373 0.000 1.362 20 W CA -0.677 56.117 57.345 -0.918 0.000 1.234 20 W CB 0.159 28.956 29.460 -1.106 0.000 1.248 20 W HN 0.389 nan 8.180 nan 0.000 0.546 21 K N 2.042 122.113 120.400 -0.548 0.000 3.548 21 K HA -0.173 4.147 4.320 -0.000 0.000 0.296 21 K C 0.206 176.659 176.600 -0.244 0.000 1.324 21 K CA 1.079 57.059 56.287 -0.511 0.000 0.976 21 K CB -1.738 30.290 32.500 -0.787 0.000 1.294 21 K HN 0.366 nan 8.250 nan 0.000 0.464 22 S N 2.413 118.021 115.700 -0.154 0.000 2.455 22 S HA 0.241 4.711 4.470 -0.000 0.000 0.278 22 S C -2.252 172.326 174.600 -0.037 0.000 1.216 22 S CA -0.928 57.224 58.200 -0.081 0.000 1.055 22 S CB 0.738 63.910 63.200 -0.045 0.000 0.939 22 S HN -0.008 nan 8.310 nan 0.000 0.494 23 P HA 0.090 nan 4.420 nan 0.000 0.265 23 P C -1.968 175.334 177.300 0.003 0.000 1.187 23 P CA -1.060 62.031 63.100 -0.016 0.000 0.766 23 P CB 0.052 31.738 31.700 -0.023 0.000 0.820 24 P HA -0.115 nan 4.420 nan 0.000 0.218 24 P C 1.291 178.599 177.300 0.014 0.000 1.148 24 P CA 1.701 64.816 63.100 0.025 0.000 0.822 24 P CB -0.204 31.514 31.700 0.030 0.000 0.784 25 G N -1.326 107.478 108.800 0.007 0.000 3.026 25 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 25 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 25 G C 1.178 176.076 174.900 -0.004 0.000 1.169 25 G CA 0.180 45.281 45.100 0.002 0.000 0.788 25 G HN 0.298 nan 8.290 nan 0.000 0.533 26 Q N -1.331 118.465 119.800 -0.007 0.000 2.171 26 Q HA 0.161 4.501 4.340 -0.000 0.000 0.250 26 Q C 1.982 177.972 176.000 -0.016 0.000 0.791 26 Q CA -0.099 55.695 55.803 -0.014 0.000 0.950 26 Q CB 0.749 29.474 28.738 -0.022 0.000 1.151 26 Q HN 0.242 nan 8.270 nan 0.000 0.480 27 V N 0.744 120.653 119.914 -0.007 0.000 2.667 27 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 27 V C 1.809 177.901 176.094 -0.004 0.000 1.065 27 V CA 2.182 64.479 62.300 -0.005 0.000 1.083 27 V CB -0.026 31.806 31.823 0.015 0.000 0.692 27 V HN 0.365 nan 8.190 nan 0.000 0.468 28 T N -0.143 114.411 114.554 -0.000 0.000 2.737 28 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 28 T C 1.798 176.491 174.700 -0.011 0.000 1.038 28 T CA 1.792 63.891 62.100 -0.001 0.000 1.144 28 T CB -0.162 68.707 68.868 0.003 0.000 0.866 28 T HN 0.476 nan 8.240 nan 0.000 0.434 29 E N 1.111 121.302 120.200 -0.014 0.000 2.152 29 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 29 E C 2.148 178.728 176.600 -0.033 0.000 0.983 29 E CA 0.942 57.330 56.400 -0.020 0.000 0.818 29 E CB -0.435 29.254 29.700 -0.017 0.000 0.758 29 E HN 0.435 nan 8.360 nan 0.000 0.467 30 A N -0.192 122.605 122.820 -0.039 0.000 1.898 30 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 30 A C 2.400 179.931 177.584 -0.088 0.000 1.181 30 A CA 1.520 53.519 52.037 -0.064 0.000 0.620 30 A CB -0.598 18.366 19.000 -0.061 0.000 0.819 30 A HN 0.179 nan 8.150 nan 0.000 0.442 31 V N 0.068 119.946 119.914 -0.060 0.000 2.453 31 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 31 V C 2.388 178.454 176.094 -0.046 0.000 1.048 31 V CA 2.179 64.445 62.300 -0.057 0.000 1.049 31 V CB -0.664 31.149 31.823 -0.016 0.000 0.672 31 V HN 0.518 nan 8.190 nan 0.000 0.457 32 K N -0.081 120.299 120.400 -0.034 0.000 2.026 32 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 32 K C 2.093 178.673 176.600 -0.033 0.000 1.048 32 K CA 1.511 57.784 56.287 -0.024 0.000 0.929 32 K CB -0.422 32.068 32.500 -0.017 0.000 0.713 32 K HN 0.315 nan 8.250 nan 0.000 0.439 33 V N 1.346 121.231 119.914 -0.048 0.000 2.343 33 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 33 V C 2.333 178.382 176.094 -0.074 0.000 1.051 33 V CA 1.985 64.253 62.300 -0.052 0.000 1.036 33 V CB -0.710 31.082 31.823 -0.052 0.000 0.654 33 V HN 0.371 nan 8.190 nan 0.000 0.451 34 A N 0.139 122.876 122.820 -0.138 0.000 1.883 34 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 34 A C 2.181 179.765 177.584 0.000 0.000 1.186 34 A CA 2.113 54.005 52.037 -0.243 0.000 0.624 34 A CB -0.581 18.127 19.000 -0.486 0.000 0.822 34 A HN 0.514 nan 8.150 nan 0.000 0.444 35 I N -0.237 120.336 120.570 0.005 0.000 2.286 35 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 35 I C 1.771 177.894 176.117 0.010 0.000 1.115 35 I CA 1.425 62.753 61.300 0.046 0.000 1.392 35 I CB -0.465 37.555 38.000 0.033 0.000 1.065 35 I HN 0.255 nan 8.210 nan 0.000 0.418 36 D N 0.495 120.885 120.400 -0.017 0.000 2.117 36 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 36 D C 2.365 178.618 176.300 -0.078 0.000 0.982 36 D CA 1.052 55.032 54.000 -0.034 0.000 0.828 36 D CB -0.217 40.566 40.800 -0.028 0.000 0.967 36 D HN 0.124 nan 8.370 nan 0.000 0.464 37 V N -0.328 119.527 119.914 -0.099 0.000 2.490 37 V HA -0.008 4.112 4.120 -0.000 0.000 0.250 37 V C 1.927 177.667 176.094 -0.591 0.000 1.061 37 V CA 1.794 63.953 62.300 -0.235 0.000 1.064 37 V CB -0.101 31.652 31.823 -0.117 0.000 0.670 37 V HN 0.483 nan 8.190 nan 0.000 0.461 38 G N -2.789 105.786 108.800 -0.374 0.000 2.613 38 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.199 38 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.199 38 G C -0.067 174.828 174.900 -0.009 0.000 0.991 38 G CA -0.469 44.397 45.100 -0.391 0.000 0.756 38 G HN 0.396 nan 8.290 nan 0.000 0.515 39 Y N 1.063 121.342 120.300 -0.036 0.000 2.497 39 Y HA 0.482 5.031 4.550 -0.000 0.000 0.334 39 Y C 1.687 177.671 175.900 0.140 0.000 1.199 39 Y CA 0.018 58.218 58.100 0.166 0.000 1.425 39 Y CB 0.669 39.212 38.460 0.139 0.000 1.291 39 Y HN -0.054 nan 8.280 nan 0.000 0.562 40 R N 1.179 121.875 120.500 0.328 0.000 2.549 40 R HA 0.081 4.421 4.340 -0.000 0.000 0.361 40 R C -0.923 175.585 176.300 0.347 0.000 0.969 40 R CA -0.116 56.141 56.100 0.263 0.000 1.158 40 R CB 0.116 30.532 30.300 0.193 0.000 1.456 40 R HN 0.753 nan 8.270 nan 0.000 0.540 41 H N 0.478 119.706 119.070 0.263 0.000 2.744 41 H HA 0.415 4.970 4.556 -0.000 0.000 0.339 41 H C -1.023 174.464 175.328 0.266 0.000 1.004 41 H CA -0.635 55.578 56.048 0.275 0.000 1.257 41 H CB 1.234 31.115 29.762 0.198 0.000 1.552 41 H HN -0.182 nan 8.280 nan 0.000 0.522 42 I N 4.314 125.163 120.570 0.465 0.000 2.436 42 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 42 I C -0.315 175.972 176.117 0.283 0.000 1.010 42 I CA -0.582 60.868 61.300 0.251 0.000 1.098 42 I CB 1.419 39.523 38.000 0.173 0.000 1.266 42 I HN 0.726 nan 8.210 nan 0.000 0.434 43 D N 5.121 125.627 120.400 0.177 0.000 2.274 43 D HA 0.487 5.126 4.640 -0.000 0.000 0.239 43 D C -0.678 175.752 176.300 0.217 0.000 1.104 43 D CA 0.143 54.268 54.000 0.208 0.000 0.840 43 D CB 0.960 41.862 40.800 0.170 0.000 1.100 43 D HN 0.500 nan 8.370 nan 0.000 0.477 44 C N 2.690 122.085 119.300 0.158 0.000 2.871 44 C HA 1.054 5.514 4.460 -0.000 0.000 0.351 44 C C -0.428 174.474 174.990 -0.147 0.000 1.338 44 C CA -0.502 58.584 59.018 0.114 0.000 1.686 44 C CB 1.015 28.808 27.740 0.089 0.000 2.135 44 C HN 0.819 nan 8.230 nan 0.000 0.476 45 A N -0.882 121.754 122.820 -0.307 0.000 2.580 45 A HA 0.518 4.838 4.320 -0.000 0.000 0.301 45 A C -0.165 177.240 177.584 -0.299 0.000 1.054 45 A CA -0.217 51.489 52.037 -0.552 0.000 0.751 45 A CB -0.058 18.117 19.000 -1.376 0.000 1.275 45 A HN 1.079 nan 8.150 nan 0.000 0.403 46 H N 1.739 120.688 119.070 -0.203 0.000 2.352 46 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 46 H C 1.665 176.871 175.328 -0.203 0.000 1.097 46 H CA 3.186 59.168 56.048 -0.110 0.000 1.311 46 H CB 0.292 30.024 29.762 -0.051 0.000 1.377 46 H HN 0.603 nan 8.280 nan 0.000 0.504 47 V N 0.270 119.834 119.914 -0.583 0.000 2.867 47 V HA -0.213 3.907 4.120 -0.000 0.000 0.260 47 V C 1.321 177.285 176.094 -0.216 0.000 1.099 47 V CA 1.365 63.075 62.300 -0.983 0.000 1.122 47 V CB -0.853 30.065 31.823 -1.508 0.000 0.708 47 V HN 0.512 nan 8.190 nan 0.000 0.490 48 Y N 0.308 120.537 120.300 -0.120 0.000 2.509 48 Y HA 0.065 4.615 4.550 -0.000 0.000 0.293 48 Y C 1.781 177.723 175.900 0.070 0.000 1.133 48 Y CA -0.014 58.129 58.100 0.072 0.000 1.283 48 Y CB -0.973 37.570 38.460 0.139 0.000 1.001 48 Y HN 0.487 nan 8.280 nan 0.000 0.555 49 Q N 0.378 120.269 119.800 0.152 0.000 2.475 49 Q HA -0.294 4.046 4.340 -0.000 0.000 0.280 49 Q C 0.059 176.134 176.000 0.124 0.000 1.234 49 Q CA 0.967 56.841 55.803 0.119 0.000 0.873 49 Q CB -2.260 26.565 28.738 0.145 0.000 1.256 49 Q HN 0.900 nan 8.270 nan 0.000 0.475 50 N N -2.910 115.875 118.700 0.141 0.000 2.110 50 N HA 0.096 4.836 4.740 -0.000 0.000 0.230 50 N C 0.411 175.987 175.510 0.109 0.000 1.353 50 N CA -0.377 52.744 53.050 0.118 0.000 0.807 50 N CB 0.473 39.032 38.487 0.120 0.000 1.244 50 N HN 0.103 nan 8.380 nan 0.000 0.504 51 E N 1.171 121.438 120.200 0.113 0.000 2.153 51 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 51 E C 1.244 177.884 176.600 0.067 0.000 0.988 51 E CA 1.009 57.465 56.400 0.093 0.000 0.811 51 E CB -0.059 29.698 29.700 0.095 0.000 0.746 51 E HN 0.370 nan 8.360 nan 0.000 0.466 52 N N 1.224 119.964 118.700 0.066 0.000 2.120 52 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 52 N C 1.484 177.016 175.510 0.037 0.000 1.024 52 N CA 1.404 54.483 53.050 0.047 0.000 0.852 52 N CB 0.111 38.628 38.487 0.050 0.000 1.003 52 N HN 0.024 nan 8.380 nan 0.000 0.424 53 E N -0.686 119.540 120.200 0.043 0.000 2.152 53 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 53 E C 2.012 178.631 176.600 0.031 0.000 0.983 53 E CA 0.497 56.917 56.400 0.033 0.000 0.818 53 E CB -0.161 29.560 29.700 0.035 0.000 0.758 53 E HN 0.129 nan 8.360 nan 0.000 0.467 54 V N 0.388 120.327 119.914 0.042 0.000 2.427 54 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 54 V C 2.205 178.315 176.094 0.026 0.000 1.051 54 V CA 1.957 64.281 62.300 0.040 0.000 1.048 54 V CB -0.918 30.943 31.823 0.063 0.000 0.666 54 V HN 0.437 nan 8.190 nan 0.000 0.456 55 G N -0.339 108.474 108.800 0.023 0.000 2.432 55 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 55 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 55 G C 1.631 176.533 174.900 0.003 0.000 1.135 55 G CA 1.145 46.249 45.100 0.007 0.000 0.767 55 G HN 0.399 nan 8.290 nan 0.000 0.550 56 V N 1.356 121.275 119.914 0.009 0.000 2.407 56 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 56 V C 3.272 179.367 176.094 0.003 0.000 1.055 56 V CA 1.940 64.243 62.300 0.005 0.000 1.049 56 V CB -0.713 31.114 31.823 0.008 0.000 0.662 56 V HN 0.466 nan 8.190 nan 0.000 0.455 57 A N -0.070 122.753 122.820 0.005 0.000 1.898 57 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 57 A C 2.178 179.763 177.584 0.002 0.000 1.181 57 A CA 1.674 53.712 52.037 0.002 0.000 0.620 57 A CB -0.472 18.529 19.000 0.001 0.000 0.819 57 A HN 0.496 nan 8.150 nan 0.000 0.442 58 I N -0.702 119.870 120.570 0.003 0.000 2.179 58 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 58 I C 2.729 178.842 176.117 -0.006 0.000 1.088 58 I CA 1.174 62.474 61.300 0.000 0.000 1.357 58 I CB -0.415 37.581 38.000 -0.007 0.000 1.051 58 I HN 0.326 nan 8.210 nan 0.000 0.409 59 Q N 0.779 120.574 119.800 -0.009 0.000 2.124 59 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 59 Q C 2.053 178.050 176.000 -0.005 0.000 0.977 59 Q CA 1.592 57.389 55.803 -0.009 0.000 0.850 59 Q CB -0.238 28.494 28.738 -0.009 0.000 0.901 59 Q HN 0.590 nan 8.270 nan 0.000 0.429 60 E N 0.082 120.280 120.200 -0.002 0.000 2.077 60 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 60 E C 1.946 178.547 176.600 0.000 0.000 0.989 60 E CA 0.700 57.099 56.400 -0.001 0.000 0.800 60 E CB 0.141 29.841 29.700 -0.001 0.000 0.746 60 E HN 0.097 nan 8.360 nan 0.000 0.452 61 K N 0.570 120.971 120.400 0.001 0.000 2.155 61 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 61 K C 2.176 178.779 176.600 0.005 0.000 1.052 61 K CA 0.634 56.924 56.287 0.004 0.000 0.948 61 K CB -0.211 32.294 32.500 0.009 0.000 0.728 61 K HN 0.202 nan 8.250 nan 0.000 0.448 62 L N 0.455 121.680 121.223 0.003 0.000 2.093 62 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 62 L C 2.765 179.636 176.870 0.002 0.000 1.085 62 L CA 1.046 55.887 54.840 0.002 0.000 0.755 62 L CB -0.351 41.706 42.059 -0.004 0.000 0.904 62 L HN 0.168 nan 8.230 nan 0.000 0.435 63 R N 0.690 121.191 120.500 0.001 0.000 2.092 63 R HA -0.207 4.133 4.340 -0.000 0.000 0.231 63 R C 2.078 178.379 176.300 0.002 0.000 1.119 63 R CA 1.656 57.757 56.100 0.001 0.000 0.970 63 R CB -0.151 30.149 30.300 -0.000 0.000 0.864 63 R HN 0.330 nan 8.270 nan 0.000 0.440 64 E N 0.366 120.567 120.200 0.002 0.000 2.347 64 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 64 E C -0.086 176.516 176.600 0.004 0.000 1.008 64 E CA 0.600 57.001 56.400 0.003 0.000 0.852 64 E CB 0.278 29.979 29.700 0.002 0.000 0.783 64 E HN 0.375 nan 8.360 nan 0.000 0.505 65 Q N -1.627 118.177 119.800 0.005 0.000 2.503 65 Q HA -0.199 4.141 4.340 -0.000 0.000 0.267 65 Q C 0.948 176.953 176.000 0.009 0.000 1.030 65 Q CA 0.442 56.250 55.803 0.008 0.000 1.041 65 Q CB -1.950 26.792 28.738 0.007 0.000 1.406 65 Q HN 0.236 nan 8.270 nan 0.000 0.524 66 V N -0.744 119.175 119.914 0.009 0.000 2.515 66 V HA -0.113 4.007 4.120 -0.000 0.000 0.250 66 V C 1.108 177.211 176.094 0.015 0.000 1.058 66 V CA 1.807 64.113 62.300 0.010 0.000 1.064 66 V CB 0.093 31.921 31.823 0.008 0.000 0.675 66 V HN 0.404 nan 8.190 nan 0.000 0.461 67 V N -3.530 116.395 119.914 0.019 0.000 3.114 67 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 67 V C -0.917 175.191 176.094 0.024 0.000 1.168 67 V CA -1.401 60.914 62.300 0.026 0.000 1.015 67 V CB 2.207 34.052 31.823 0.036 0.000 1.050 67 V HN 0.086 nan 8.190 nan 0.000 0.433 68 K N 0.491 120.908 120.400 0.029 0.000 2.166 68 K HA 0.542 4.862 4.320 -0.000 0.000 0.245 68 K C 0.653 177.273 176.600 0.034 0.000 0.967 68 K CA -0.976 55.328 56.287 0.028 0.000 0.863 68 K CB 2.079 34.597 32.500 0.030 0.000 1.107 68 K HN 0.752 nan 8.250 nan 0.000 0.436 69 R N 2.181 122.700 120.500 0.032 0.000 2.103 69 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 69 R C 1.611 177.950 176.300 0.064 0.000 1.142 69 R CA 2.344 58.460 56.100 0.027 0.000 0.960 69 R CB -0.259 30.058 30.300 0.029 0.000 0.858 69 R HN 0.817 nan 8.270 nan 0.000 0.439 70 E N -0.157 120.096 120.200 0.088 0.000 2.333 70 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 70 E C 1.134 177.789 176.600 0.092 0.000 1.007 70 E CA 1.367 57.828 56.400 0.102 0.000 0.845 70 E CB -0.150 29.594 29.700 0.073 0.000 0.766 70 E HN 0.571 nan 8.360 nan 0.000 0.507 71 E N 0.660 120.906 120.200 0.077 0.000 2.299 71 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 71 E C 0.490 177.158 176.600 0.114 0.000 0.998 71 E CA 0.069 56.520 56.400 0.084 0.000 0.851 71 E CB 0.204 29.943 29.700 0.065 0.000 0.795 71 E HN 0.294 nan 8.360 nan 0.000 0.492 72 L N 0.779 122.063 121.223 0.102 0.000 2.375 72 L HA 0.296 4.635 4.340 -0.000 0.000 0.271 72 L C -0.431 176.527 176.870 0.146 0.000 1.107 72 L CA -0.518 54.395 54.840 0.122 0.000 0.806 72 L CB 0.675 42.771 42.059 0.062 0.000 1.146 72 L HN -0.036 nan 8.230 nan 0.000 0.447 73 F N 4.081 124.058 119.950 0.044 0.000 2.532 73 F HA 0.457 4.984 4.527 -0.000 0.000 0.365 73 F C -0.461 175.354 175.800 0.025 0.000 1.112 73 F CA -0.762 57.231 58.000 -0.012 0.000 1.082 73 F CB 0.650 39.579 39.000 -0.118 0.000 1.319 73 F HN 0.117 nan 8.300 nan 0.000 0.457 74 I N 6.601 127.091 120.570 -0.133 0.000 2.353 74 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 74 I C -0.350 175.741 176.117 -0.044 0.000 0.992 74 I CA -0.884 60.406 61.300 -0.017 0.000 1.268 74 I CB 1.141 39.084 38.000 -0.095 0.000 1.387 74 I HN 0.146 nan 8.210 nan 0.000 0.478 75 V N 4.948 124.945 119.914 0.138 0.000 2.604 75 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 75 V C 0.041 176.197 176.094 0.104 0.000 1.043 75 V CA -0.395 61.992 62.300 0.146 0.000 0.888 75 V CB 2.014 34.015 31.823 0.297 0.000 0.995 75 V HN 0.904 nan 8.190 nan 0.000 0.429 76 S N 3.254 119.011 115.700 0.095 0.000 2.685 76 S HA 0.778 5.248 4.470 -0.000 0.000 0.282 76 S C -1.501 173.054 174.600 -0.076 0.000 1.159 76 S CA -0.808 57.428 58.200 0.060 0.000 0.833 76 S CB 2.062 65.358 63.200 0.160 0.000 1.151 76 S HN 0.733 nan 8.310 nan 0.000 0.485 77 K N 1.038 121.309 120.400 -0.214 0.000 2.469 77 K HA 0.511 4.831 4.320 -0.000 0.000 0.254 77 K C -1.596 174.811 176.600 -0.323 0.000 0.939 77 K CA -0.843 55.170 56.287 -0.458 0.000 0.812 77 K CB 1.952 34.119 32.500 -0.555 0.000 1.301 77 K HN 0.421 nan 8.250 nan 0.000 0.433 78 L N 2.922 123.859 121.223 -0.477 0.000 2.315 78 L HA 0.250 4.590 4.340 -0.000 0.000 0.283 78 L C -0.398 176.613 176.870 0.234 0.000 1.089 78 L CA -0.070 54.714 54.840 -0.093 0.000 0.833 78 L CB 0.274 42.235 42.059 -0.162 0.000 1.170 78 L HN 0.638 nan 8.230 nan 0.000 0.442 79 W N 5.886 127.299 121.300 0.188 0.000 2.150 79 W HA 0.077 4.737 4.660 -0.000 0.000 0.341 79 W C 0.934 177.526 176.519 0.122 0.000 1.276 79 W CA -0.885 56.558 57.345 0.164 0.000 1.238 79 W CB 1.257 30.807 29.460 0.149 0.000 1.128 79 W HN 0.708 nan 8.180 nan 0.000 0.581 80 C N 1.557 119.904 119.300 -1.588 0.000 2.403 80 C HA -0.234 4.226 4.460 -0.000 0.000 0.282 80 C C 2.476 176.815 174.990 -1.085 0.000 1.297 80 C CA 1.903 59.888 59.018 -1.723 0.000 1.785 80 C CB -1.977 24.024 27.740 -2.899 0.000 1.963 80 C HN 0.754 nan 8.230 nan 0.000 0.507 81 T N -3.493 110.666 114.554 -0.659 0.000 3.148 81 T HA 0.029 4.378 4.350 -0.000 0.000 0.253 81 T C 0.466 174.883 174.700 -0.472 0.000 1.134 81 T CA 0.620 62.490 62.100 -0.383 0.000 1.051 81 T CB -0.556 68.195 68.868 -0.196 0.000 0.959 81 T HN 0.655 nan 8.240 nan 0.000 0.525 82 Y N -0.315 120.023 120.300 0.065 0.000 2.713 82 Y HA 0.416 4.966 4.550 0.000 0.000 0.269 82 Y C 1.590 177.600 175.900 0.183 0.000 1.106 82 Y CA -1.124 57.058 58.100 0.136 0.000 1.174 82 Y CB -0.234 38.318 38.460 0.153 0.000 1.186 82 Y HN 0.392 nan 8.280 nan 0.000 0.555 83 H N -0.559 118.531 119.070 0.033 0.000 2.529 83 H HA 0.013 4.569 4.556 -0.000 0.000 0.277 83 H C 0.302 175.659 175.328 0.049 0.000 0.999 83 H CA 0.013 56.076 56.048 0.025 0.000 1.256 83 H CB 0.558 30.297 29.762 -0.038 0.000 1.402 83 H HN 0.310 nan 8.280 nan 0.000 0.566 84 E N 1.117 121.416 120.200 0.166 0.000 2.415 84 E HA -0.046 4.304 4.350 -0.000 0.000 0.262 84 E C 1.223 177.879 176.600 0.093 0.000 1.038 84 E CA -0.049 56.416 56.400 0.110 0.000 0.921 84 E CB 0.700 30.454 29.700 0.090 0.000 0.950 84 E HN 0.057 nan 8.360 nan 0.000 0.438 85 K N 1.683 122.123 120.400 0.067 0.000 2.063 85 K HA -0.128 4.191 4.320 -0.000 0.000 0.208 85 K C 1.710 178.338 176.600 0.047 0.000 1.048 85 K CA 1.530 57.847 56.287 0.048 0.000 0.928 85 K CB -0.315 32.207 32.500 0.038 0.000 0.713 85 K HN 0.682 nan 8.250 nan 0.000 0.442 86 G N 0.218 109.050 108.800 0.054 0.000 2.712 86 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.212 86 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.212 86 G C 1.361 176.304 174.900 0.071 0.000 1.142 86 G CA -0.050 45.080 45.100 0.051 0.000 0.789 86 G HN 0.140 nan 8.290 nan 0.000 0.535 87 L N 0.171 121.459 121.223 0.107 0.000 2.554 87 L HA 0.133 4.473 4.340 -0.000 0.000 0.225 87 L C 2.495 179.457 176.870 0.154 0.000 1.104 87 L CA -0.164 54.776 54.840 0.167 0.000 0.866 87 L CB 0.226 42.440 42.059 0.259 0.000 1.047 87 L HN 0.006 nan 8.230 nan 0.000 0.468 88 V N 0.616 120.595 119.914 0.109 0.000 2.261 88 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 88 V C 2.565 178.669 176.094 0.017 0.000 1.047 88 V CA 2.045 64.395 62.300 0.083 0.000 1.015 88 V CB -0.477 31.381 31.823 0.058 0.000 0.642 88 V HN 0.440 nan 8.190 nan 0.000 0.446 89 K N 0.296 120.688 120.400 -0.014 0.000 2.097 89 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 89 K C 2.141 178.692 176.600 -0.082 0.000 1.049 89 K CA 1.595 57.844 56.287 -0.064 0.000 0.933 89 K CB -0.588 31.881 32.500 -0.051 0.000 0.717 89 K HN 0.495 nan 8.250 nan 0.000 0.442 90 G N 0.307 109.079 108.800 -0.046 0.000 2.418 90 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 90 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 90 G C 1.541 176.351 174.900 -0.149 0.000 1.158 90 G CA 0.861 45.924 45.100 -0.061 0.000 0.771 90 G HN 0.432 nan 8.290 nan 0.000 0.545 91 A N -0.184 122.513 122.820 -0.206 0.000 1.898 91 A HA -0.069 4.250 4.320 -0.000 0.000 0.216 91 A C 2.560 179.978 177.584 -0.276 0.000 1.181 91 A CA 1.723 53.508 52.037 -0.420 0.000 0.620 91 A CB -1.163 17.521 19.000 -0.527 0.000 0.819 91 A HN 0.504 nan 8.150 nan 0.000 0.442 92 C N -0.429 118.737 119.300 -0.224 0.000 2.425 92 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 92 C C 2.753 177.554 174.990 -0.315 0.000 1.280 92 C CA 1.604 60.365 59.018 -0.428 0.000 1.744 92 C CB -1.422 25.958 27.740 -0.599 0.000 1.989 92 C HN 0.682 nan 8.230 nan 0.000 0.491 93 Q N -0.113 119.554 119.800 -0.221 0.000 2.167 93 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 93 Q C 2.338 178.257 176.000 -0.135 0.000 0.970 93 Q CA 1.054 56.761 55.803 -0.160 0.000 0.855 93 Q CB -0.172 28.497 28.738 -0.115 0.000 0.911 93 Q HN 0.484 nan 8.270 nan 0.000 0.438 94 K N 0.388 120.695 120.400 -0.156 0.000 2.026 94 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 94 K C 2.013 178.558 176.600 -0.091 0.000 1.048 94 K CA 1.428 57.640 56.287 -0.125 0.000 0.929 94 K CB -0.438 31.938 32.500 -0.206 0.000 0.713 94 K HN 0.116 nan 8.250 nan 0.000 0.439 95 T N 2.025 116.506 114.554 -0.122 0.000 2.746 95 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 95 T C 1.930 176.587 174.700 -0.071 0.000 1.039 95 T CA 1.132 63.197 62.100 -0.059 0.000 1.142 95 T CB -0.101 68.741 68.868 -0.043 0.000 0.866 95 T HN 0.144 nan 8.240 nan 0.000 0.444 96 L N 0.734 121.886 121.223 -0.120 0.000 2.131 96 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 96 L C 2.783 179.607 176.870 -0.076 0.000 1.092 96 L CA 0.904 55.675 54.840 -0.115 0.000 0.759 96 L CB -0.454 41.522 42.059 -0.138 0.000 0.903 96 L HN 0.247 nan 8.230 nan 0.000 0.435 97 S N -0.509 115.155 115.700 -0.060 0.000 2.357 97 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 97 S C 1.517 176.107 174.600 -0.017 0.000 1.031 97 S CA 1.149 59.328 58.200 -0.036 0.000 0.982 97 S CB -0.220 62.963 63.200 -0.027 0.000 0.853 97 S HN 0.428 nan 8.310 nan 0.000 0.458 98 D N 1.668 122.067 120.400 -0.002 0.000 2.117 98 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 98 D C 1.758 178.064 176.300 0.009 0.000 0.987 98 D CA 0.850 54.862 54.000 0.021 0.000 0.829 98 D CB -0.326 40.507 40.800 0.055 0.000 0.961 98 D HN 0.302 nan 8.370 nan 0.000 0.460 99 L N -0.131 121.087 121.223 -0.008 0.000 2.395 99 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 99 L C 0.419 177.267 176.870 -0.036 0.000 1.130 99 L CA 0.291 55.119 54.840 -0.019 0.000 0.826 99 L CB -0.240 41.797 42.059 -0.036 0.000 0.941 99 L HN -0.007 nan 8.230 nan 0.000 0.451 100 K N 0.675 121.052 120.400 -0.039 0.000 3.162 100 K HA -0.157 4.163 4.320 -0.000 0.000 0.268 100 K C -0.762 175.799 176.600 -0.065 0.000 1.062 100 K CA 0.325 56.587 56.287 -0.042 0.000 0.769 100 K CB -1.589 30.895 32.500 -0.026 0.000 1.274 100 K HN 0.247 nan 8.250 nan 0.000 0.478 101 L N -0.549 120.619 121.223 -0.092 0.000 2.309 101 L HA 0.360 4.700 4.340 -0.000 0.000 0.261 101 L C 0.924 177.725 176.870 -0.116 0.000 1.021 101 L CA -0.834 53.922 54.840 -0.140 0.000 0.823 101 L CB 1.545 43.468 42.059 -0.227 0.000 1.366 101 L HN 0.136 nan 8.230 nan 0.000 0.423 102 D N -1.516 118.824 120.400 -0.100 0.000 2.407 102 D HA 0.083 4.723 4.640 -0.000 0.000 0.208 102 D C -0.444 175.883 176.300 0.045 0.000 1.083 102 D CA 0.291 54.282 54.000 -0.016 0.000 0.844 102 D CB 0.210 41.033 40.800 0.038 0.000 0.967 102 D HN 0.388 nan 8.370 nan 0.000 0.506 103 Y N -1.564 118.668 120.300 -0.114 0.000 2.592 103 Y HA 0.577 5.127 4.550 -0.000 0.000 0.334 103 Y C -2.009 173.796 175.900 -0.158 0.000 1.136 103 Y CA -1.577 56.437 58.100 -0.144 0.000 1.042 103 Y CB 0.920 39.299 38.460 -0.136 0.000 1.325 103 Y HN -0.221 nan 8.280 nan 0.000 0.457 104 L N 3.078 124.248 121.223 -0.088 0.000 2.331 104 L HA 0.408 4.748 4.340 -0.000 0.000 0.275 104 L C 0.286 177.107 176.870 -0.081 0.000 1.022 104 L CA -0.709 54.023 54.840 -0.181 0.000 0.812 104 L CB 1.708 43.677 42.059 -0.150 0.000 1.257 104 L HN 0.852 nan 8.230 nan 0.000 0.435 105 D N 1.190 121.418 120.400 -0.286 0.000 2.194 105 D HA 0.043 4.683 4.640 -0.000 0.000 0.204 105 D C -0.128 175.925 176.300 -0.412 0.000 0.964 105 D CA 1.296 55.005 54.000 -0.484 0.000 0.846 105 D CB 0.759 40.807 40.800 -1.253 0.000 0.962 105 D HN 0.061 nan 8.370 nan 0.000 0.490 106 L N 0.015 121.081 121.223 -0.261 0.000 2.493 106 L HA 0.316 4.655 4.340 -0.000 0.000 0.265 106 L C -2.044 174.881 176.870 0.092 0.000 0.954 106 L CA -0.875 53.953 54.840 -0.020 0.000 0.844 106 L CB 2.168 44.314 42.059 0.144 0.000 1.302 106 L HN -0.229 nan 8.230 nan 0.000 0.405 107 Y N 5.207 125.464 120.300 -0.072 0.000 2.331 107 Y HA 0.727 5.277 4.550 -0.000 0.000 0.334 107 Y C -1.369 174.499 175.900 -0.054 0.000 0.960 107 Y CA -0.989 57.064 58.100 -0.078 0.000 1.130 107 Y CB 1.378 39.773 38.460 -0.108 0.000 1.164 107 Y HN 0.550 nan 8.280 nan 0.000 0.458 108 L N 6.506 127.513 121.223 -0.359 0.000 2.331 108 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 108 L C -0.386 176.255 176.870 -0.382 0.000 1.022 108 L CA -1.066 53.598 54.840 -0.293 0.000 0.812 108 L CB 2.068 43.999 42.059 -0.213 0.000 1.257 108 L HN 0.518 nan 8.230 nan 0.000 0.435 109 I N 1.772 122.218 120.570 -0.207 0.000 2.347 109 I HA 0.004 4.174 4.170 -0.000 0.000 0.294 109 I C 1.352 177.468 176.117 -0.001 0.000 1.090 109 I CA 0.061 61.300 61.300 -0.101 0.000 1.314 109 I CB 0.529 38.534 38.000 0.008 0.000 1.423 109 I HN 0.718 nan 8.210 nan 0.000 0.503 110 H N 5.835 124.858 119.070 -0.079 0.000 2.289 110 H HA -0.155 4.401 4.556 -0.000 0.000 0.294 110 H C -0.325 174.860 175.328 -0.239 0.000 1.095 110 H CA 1.790 57.785 56.048 -0.087 0.000 1.256 110 H CB 0.367 30.210 29.762 0.135 0.000 1.359 110 H HN 0.518 nan 8.280 nan 0.000 0.487 111 W N -1.752 119.592 121.300 0.074 0.000 3.127 111 W HA 0.242 4.902 4.660 0.000 0.000 0.330 111 W C -1.774 174.698 176.519 -0.079 0.000 1.187 111 W CA -1.882 55.414 57.345 -0.082 0.000 1.198 111 W CB 1.425 30.650 29.460 -0.393 0.000 1.408 111 W HN -0.118 nan 8.180 nan 0.000 0.529 112 P HA -0.058 nan 4.420 nan 0.000 0.229 112 P C 0.578 177.746 177.300 -0.219 0.000 1.160 112 P CA 1.022 63.910 63.100 -0.352 0.000 0.777 112 P CB 0.044 31.136 31.700 -1.013 0.000 0.814 113 T N -1.530 112.791 114.554 -0.389 0.000 2.761 113 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 113 T C 0.653 174.814 174.700 -0.899 0.000 0.934 113 T CA -0.680 60.974 62.100 -0.743 0.000 1.091 113 T CB 1.107 69.419 68.868 -0.926 0.000 0.896 113 T HN 0.018 nan 8.240 nan 0.000 0.515 114 G N 2.935 111.416 108.800 -0.533 0.000 2.356 114 G HA2 0.570 4.530 3.960 -0.000 0.000 0.298 114 G HA3 0.570 4.530 3.960 -0.000 0.000 0.298 114 G C -0.877 173.950 174.900 -0.123 0.000 1.145 114 G CA -0.644 44.058 45.100 -0.663 0.000 0.850 114 G HN 0.582 nan 8.290 nan 0.000 0.487 115 F N 0.044 119.775 119.950 -0.364 0.000 2.509 115 F HA 0.511 5.038 4.527 -0.000 0.000 0.334 115 F C 0.775 176.488 175.800 -0.145 0.000 1.060 115 F CA -2.051 55.825 58.000 -0.206 0.000 0.997 115 F CB 1.626 40.464 39.000 -0.270 0.000 1.271 115 F HN 0.333 nan 8.300 nan 0.000 0.488 116 K N 4.184 124.663 120.400 0.131 0.000 2.447 116 K HA 0.105 4.425 4.320 -0.000 0.000 0.281 116 K C -2.428 174.189 176.600 0.028 0.000 1.031 116 K CA -1.209 55.108 56.287 0.051 0.000 1.019 116 K CB 0.145 32.663 32.500 0.030 0.000 0.918 116 K HN 0.199 nan 8.250 nan 0.000 0.476 117 P HA 0.076 nan 4.420 nan 0.000 0.264 117 P C -0.174 177.114 177.300 -0.020 0.000 1.193 117 P CA 0.080 63.149 63.100 -0.051 0.000 0.763 117 P CB 1.156 32.838 31.700 -0.030 0.000 0.810 118 G N 2.557 111.337 108.800 -0.032 0.000 2.335 118 G HA2 0.132 4.091 3.960 -0.000 0.000 0.291 118 G HA3 0.132 4.091 3.960 -0.000 0.000 0.291 118 G C 0.044 174.966 174.900 0.037 0.000 1.261 118 G CA -0.566 44.543 45.100 0.014 0.000 0.871 118 G HN 0.231 nan 8.290 nan 0.000 0.491 119 K N 0.282 120.703 120.400 0.036 0.000 2.186 119 K HA 0.184 4.504 4.320 -0.000 0.000 0.202 119 K C 0.640 177.213 176.600 -0.045 0.000 1.052 119 K CA 0.621 56.916 56.287 0.014 0.000 0.965 119 K CB 0.134 32.631 32.500 -0.005 0.000 0.746 119 K HN 0.354 nan 8.250 nan 0.000 0.457 120 E N 0.657 120.863 120.200 0.010 0.000 2.344 120 E HA -0.033 4.317 4.350 -0.000 0.000 0.270 120 E C 0.310 177.047 176.600 0.230 0.000 1.021 120 E CA 0.064 56.490 56.400 0.043 0.000 0.887 120 E CB 0.416 30.166 29.700 0.084 0.000 0.997 120 E HN 0.040 nan 8.360 nan 0.000 0.429 121 F N 0.803 120.882 119.950 0.215 0.000 2.259 121 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 121 F C 1.065 177.117 175.800 0.420 0.000 1.088 121 F CA 0.564 58.750 58.000 0.311 0.000 1.358 121 F CB -0.036 38.977 39.000 0.021 0.000 1.040 121 F HN 0.317 nan 8.300 nan 0.000 0.505 122 F N 1.792 122.017 119.950 0.459 0.000 2.550 122 F HA 0.336 4.863 4.527 -0.000 0.000 0.348 122 F C -2.158 173.644 175.800 0.004 0.000 1.219 122 F CA -2.757 55.354 58.000 0.185 0.000 1.203 122 F CB 0.172 39.240 39.000 0.113 0.000 1.436 122 F HN -0.262 nan 8.300 nan 0.000 0.541 123 P HA 0.101 nan 4.420 nan 0.000 0.265 123 P C -0.619 176.664 177.300 -0.029 0.000 1.193 123 P CA 0.404 63.522 63.100 0.031 0.000 0.765 123 P CB 1.479 33.193 31.700 0.024 0.000 0.823 124 L N 1.991 123.209 121.223 -0.008 0.000 2.309 124 L HA 0.444 4.784 4.340 -0.000 0.000 0.261 124 L C 0.579 177.436 176.870 -0.023 0.000 1.021 124 L CA -1.106 53.719 54.840 -0.026 0.000 0.823 124 L CB 1.740 43.791 42.059 -0.013 0.000 1.366 124 L HN 0.339 nan 8.230 nan 0.000 0.423 130 V N 1.735 121.582 119.914 -0.112 0.000 3.478 130 V HA -0.212 3.908 4.120 -0.000 0.000 0.490 130 V C -0.166 175.827 176.094 -0.167 0.000 0.682 130 V CA 0.196 62.367 62.300 -0.215 0.000 2.029 130 V CB -0.934 30.682 31.823 -0.345 0.000 2.466 130 V HN 0.424 nan 8.190 nan 0.000 0.504 131 V N 8.166 127.993 119.914 -0.146 0.000 2.432 131 V HA 0.408 4.528 4.120 -0.000 0.000 0.271 131 V C -0.982 175.091 176.094 -0.034 0.000 1.046 131 V CA -0.739 61.517 62.300 -0.074 0.000 0.945 131 V CB 1.543 33.342 31.823 -0.041 0.000 0.992 131 V HN 0.788 nan 8.190 nan 0.000 0.471 132 P HA 0.310 nan 4.420 nan 0.000 0.280 132 P C -0.571 176.750 177.300 0.036 0.000 1.272 132 P CA -0.475 62.655 63.100 0.050 0.000 0.819 132 P CB 1.645 33.205 31.700 -0.232 0.000 1.122 133 S N -0.478 115.269 115.700 0.079 0.000 2.638 133 S HA 0.298 4.768 4.470 -0.000 0.000 0.298 133 S C 0.639 175.253 174.600 0.022 0.000 1.111 133 S CA -0.575 57.651 58.200 0.043 0.000 1.027 133 S CB 0.235 63.463 63.200 0.047 0.000 1.064 133 S HN 0.477 nan 8.310 nan 0.000 0.525 134 D N 1.186 121.596 120.400 0.016 0.000 2.340 134 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 134 D C 0.945 177.265 176.300 0.034 0.000 1.039 134 D CA 0.044 54.050 54.000 0.009 0.000 0.866 134 D CB -0.845 39.956 40.800 0.002 0.000 0.913 134 D HN 0.503 nan 8.370 nan 0.000 0.523 135 T N -0.832 113.757 114.554 0.060 0.000 2.860 135 T HA 0.231 4.581 4.350 -0.000 0.000 0.299 135 T C 0.407 175.166 174.700 0.098 0.000 1.045 135 T CA -0.879 61.270 62.100 0.083 0.000 1.071 135 T CB 1.093 70.030 68.868 0.114 0.000 0.985 135 T HN 0.337 nan 8.240 nan 0.000 0.537 136 N N 1.378 120.133 118.700 0.092 0.000 2.453 136 N HA 0.318 5.058 4.740 -0.000 0.000 0.290 136 N C 0.905 176.476 175.510 0.101 0.000 1.250 136 N CA -1.048 52.054 53.050 0.086 0.000 0.815 136 N CB 1.662 40.182 38.487 0.056 0.000 1.381 136 N HN 0.515 nan 8.380 nan 0.000 0.510 137 I N 0.305 120.926 120.570 0.084 0.000 2.286 137 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 137 I C 2.111 178.322 176.117 0.157 0.000 1.115 137 I CA 1.161 62.531 61.300 0.117 0.000 1.392 137 I CB -0.182 37.864 38.000 0.075 0.000 1.065 137 I HN 0.428 nan 8.210 nan 0.000 0.418 138 L N -0.109 121.186 121.223 0.121 0.000 2.109 138 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 138 L C 2.024 178.995 176.870 0.168 0.000 1.086 138 L CA 1.018 55.947 54.840 0.149 0.000 0.760 138 L CB -0.654 41.461 42.059 0.092 0.000 0.910 138 L HN 0.226 nan 8.230 nan 0.000 0.437 139 D N -0.430 120.040 120.400 0.117 0.000 2.144 139 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 139 D C 2.183 178.537 176.300 0.089 0.000 0.978 139 D CA 1.429 55.484 54.000 0.092 0.000 0.833 139 D CB -0.091 40.752 40.800 0.072 0.000 0.961 139 D HN 0.209 nan 8.370 nan 0.000 0.470 140 T N 0.078 114.687 114.554 0.092 0.000 2.821 140 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 140 T C 1.641 176.393 174.700 0.086 0.000 1.046 140 T CA 0.473 62.594 62.100 0.034 0.000 1.139 140 T CB -0.170 68.633 68.868 -0.109 0.000 0.871 140 T HN 0.368 nan 8.240 nan 0.000 0.454 141 W N 1.852 123.139 121.300 -0.022 0.000 2.381 141 W HA -0.090 4.570 4.660 -0.000 0.000 0.301 141 W C 2.481 179.009 176.519 0.016 0.000 1.205 141 W CA 0.986 58.326 57.345 -0.007 0.000 1.285 141 W CB -0.276 29.190 29.460 0.011 0.000 1.133 141 W HN 0.283 nan 8.180 nan 0.000 0.521 142 A N 0.807 123.664 122.820 0.062 0.000 1.972 142 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 142 A C 2.072 179.601 177.584 -0.091 0.000 1.169 142 A CA 2.321 54.342 52.037 -0.027 0.000 0.635 142 A CB -1.138 17.889 19.000 0.044 0.000 0.810 142 A HN 0.302 nan 8.150 nan 0.000 0.446 143 A N -1.141 121.638 122.820 -0.069 0.000 1.968 143 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 143 A C 2.120 179.630 177.584 -0.123 0.000 1.169 143 A CA 1.589 53.587 52.037 -0.065 0.000 0.638 143 A CB -0.386 18.602 19.000 -0.020 0.000 0.812 143 A HN 0.415 nan 8.150 nan 0.000 0.446 144 M N -0.258 119.209 119.600 -0.222 0.000 2.175 144 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 144 M C 1.777 177.852 176.300 -0.375 0.000 1.063 144 M CA 1.254 56.370 55.300 -0.307 0.000 1.119 144 M CB -1.332 30.958 32.600 -0.518 0.000 1.377 144 M HN 0.521 nan 8.290 nan 0.000 0.415 145 E N 0.188 120.129 120.200 -0.433 0.000 2.204 145 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 145 E C 1.798 178.366 176.600 -0.055 0.000 0.990 145 E CA 0.901 57.182 56.400 -0.198 0.000 0.821 145 E CB -0.054 29.574 29.700 -0.120 0.000 0.750 145 E HN 0.599 nan 8.360 nan 0.000 0.477 146 E N 0.251 120.399 120.200 -0.087 0.000 2.208 146 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 146 E C 1.764 178.314 176.600 -0.083 0.000 0.988 146 E CA 0.434 56.802 56.400 -0.053 0.000 0.828 146 E CB 0.094 29.764 29.700 -0.050 0.000 0.763 146 E HN 0.113 nan 8.360 nan 0.000 0.478 147 L N 0.239 121.388 121.223 -0.124 0.000 2.201 147 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 147 L C 2.172 178.938 176.870 -0.173 0.000 1.105 147 L CA 1.125 55.876 54.840 -0.149 0.000 0.775 147 L CB -0.523 41.436 42.059 -0.167 0.000 0.913 147 L HN 0.022 nan 8.230 nan 0.000 0.440 148 V N -0.860 118.923 119.914 -0.219 0.000 2.407 148 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 148 V C 2.036 178.008 176.094 -0.203 0.000 1.041 148 V CA 1.421 63.532 62.300 -0.315 0.000 1.040 148 V CB -0.470 30.936 31.823 -0.696 0.000 0.671 148 V HN 0.356 nan 8.190 nan 0.000 0.455 149 D N 0.167 120.517 120.400 -0.083 0.000 2.219 149 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 149 D C 1.976 178.249 176.300 -0.045 0.000 0.970 149 D CA 1.033 55.028 54.000 -0.008 0.000 0.851 149 D CB -0.032 40.798 40.800 0.050 0.000 0.943 149 D HN 0.565 nan 8.370 nan 0.000 0.488 150 E N -0.573 119.586 120.200 -0.069 0.000 2.479 150 E HA 0.207 4.557 4.350 -0.000 0.000 0.193 150 E C 1.077 177.627 176.600 -0.083 0.000 1.049 150 E CA 0.218 56.577 56.400 -0.068 0.000 0.870 150 E CB 0.554 30.214 29.700 -0.067 0.000 0.944 150 E HN 0.207 nan 8.360 nan 0.000 0.492 151 G N 1.390 110.126 108.800 -0.106 0.000 2.143 151 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.248 151 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.248 151 G C 0.791 175.630 174.900 -0.102 0.000 0.991 151 G CA 0.335 45.364 45.100 -0.118 0.000 0.689 151 G HN 0.272 nan 8.290 nan 0.000 0.522 152 L N -0.677 120.478 121.223 -0.114 0.000 2.209 152 L HA 0.281 4.621 4.340 -0.000 0.000 0.207 152 L C 1.462 178.268 176.870 -0.108 0.000 1.094 152 L CA 1.385 56.157 54.840 -0.114 0.000 0.790 152 L CB -0.109 41.847 42.059 -0.171 0.000 0.932 152 L HN 0.527 nan 8.230 nan 0.000 0.447 153 V N -5.079 114.753 119.914 -0.136 0.000 2.789 153 V HA 0.413 4.533 4.120 -0.000 0.000 0.311 153 V C 0.451 176.463 176.094 -0.135 0.000 1.073 153 V CA -0.950 61.282 62.300 -0.113 0.000 0.921 153 V CB 2.217 33.956 31.823 -0.140 0.000 1.009 153 V HN -0.087 nan 8.190 nan 0.000 0.426 154 K N 2.049 122.388 120.400 -0.102 0.000 2.167 154 K HA 0.496 4.816 4.320 -0.000 0.000 0.203 154 K C 0.625 177.131 176.600 -0.157 0.000 1.052 154 K CA 1.500 57.697 56.287 -0.150 0.000 0.956 154 K CB 0.379 32.805 32.500 -0.124 0.000 0.735 154 K HN 1.152 nan 8.250 nan 0.000 0.451 155 A N 0.943 123.693 122.820 -0.117 0.000 2.594 155 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 155 A C -0.903 176.654 177.584 -0.045 0.000 1.071 155 A CA -0.903 51.084 52.037 -0.084 0.000 0.685 155 A CB 1.167 20.171 19.000 0.008 0.000 1.285 155 A HN 0.154 nan 8.150 nan 0.000 0.405 156 I N -0.953 119.600 120.570 -0.028 0.000 2.740 156 I HA 0.984 5.154 4.170 -0.000 0.000 0.303 156 I C 0.226 176.453 176.117 0.184 0.000 1.044 156 I CA -0.828 60.474 61.300 0.004 0.000 1.064 156 I CB 2.219 40.070 38.000 -0.249 0.000 1.249 156 I HN 0.891 nan 8.210 nan 0.000 0.433 157 G N 3.699 112.604 108.800 0.176 0.000 2.782 157 G HA2 0.749 4.709 3.960 -0.000 0.000 0.304 157 G HA3 0.749 4.709 3.960 -0.000 0.000 0.304 157 G C -1.197 173.703 174.900 -0.001 0.000 1.315 157 G CA -0.897 44.285 45.100 0.138 0.000 0.791 157 G HN 0.949 nan 8.290 nan 0.000 0.519 158 I N -2.850 117.580 120.570 -0.234 0.000 3.145 158 I HA 0.898 5.068 4.170 -0.000 0.000 0.313 158 I C -0.812 175.115 176.117 -0.317 0.000 1.122 158 I CA -1.123 59.848 61.300 -0.548 0.000 0.987 158 I CB 2.333 39.542 38.000 -1.318 0.000 1.236 158 I HN 0.588 nan 8.210 nan 0.000 0.453 159 S N 1.651 117.219 115.700 -0.219 0.000 2.572 159 S HA 0.438 4.907 4.470 -0.000 0.000 0.274 159 S C -0.561 174.046 174.600 0.012 0.000 1.150 159 S CA -0.454 57.700 58.200 -0.077 0.000 0.944 159 S CB 0.602 63.709 63.200 -0.155 0.000 1.071 159 S HN 0.972 nan 8.310 nan 0.000 0.479 160 N N 1.230 119.938 118.700 0.013 0.000 2.776 160 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 160 N C -1.137 174.443 175.510 0.115 0.000 1.111 160 N CA 0.848 53.889 53.050 -0.014 0.000 0.711 160 N CB -1.644 36.477 38.487 -0.610 0.000 1.065 160 N HN 0.523 nan 8.380 nan 0.000 0.556 161 F N 1.604 121.500 119.950 -0.090 0.000 2.408 161 F HA 0.255 4.782 4.527 -0.000 0.000 0.344 161 F C 1.349 177.112 175.800 -0.062 0.000 1.112 161 F CA -1.097 56.843 58.000 -0.100 0.000 1.096 161 F CB 0.679 39.618 39.000 -0.102 0.000 1.129 161 F HN 0.086 nan 8.300 nan 0.000 0.486 162 N N 2.911 121.598 118.700 -0.022 0.000 2.381 162 N HA -0.020 4.720 4.740 -0.000 0.000 0.254 162 N C 1.246 176.663 175.510 -0.154 0.000 1.264 162 N CA -0.586 52.431 53.050 -0.055 0.000 0.942 162 N CB 0.487 38.902 38.487 -0.120 0.000 1.190 162 N HN 0.799 nan 8.380 nan 0.000 0.495 163 H N 0.543 119.366 119.070 -0.411 0.000 2.422 163 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 163 H C 1.478 176.470 175.328 -0.560 0.000 1.098 163 H CA 1.227 56.821 56.048 -0.757 0.000 1.315 163 H CB -0.162 28.791 29.762 -1.348 0.000 1.382 163 H HN 0.583 nan 8.280 nan 0.000 0.523 164 L N 0.407 120.999 121.223 -1.051 0.000 2.156 164 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 164 L C 2.861 179.530 176.870 -0.335 0.000 1.095 164 L CA 1.040 55.450 54.840 -0.717 0.000 0.770 164 L CB -0.223 41.466 42.059 -0.617 0.000 0.914 164 L HN 0.295 nan 8.230 nan 0.000 0.439 165 Q N -0.937 118.707 119.800 -0.259 0.000 2.187 165 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 165 Q C 2.300 178.331 176.000 0.051 0.000 0.957 165 Q CA 0.972 56.698 55.803 -0.128 0.000 0.857 165 Q CB 0.076 28.654 28.738 -0.265 0.000 0.929 165 Q HN 0.335 nan 8.270 nan 0.000 0.453 166 V N 1.198 121.148 119.914 0.060 0.000 2.358 166 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 166 V C 2.141 178.268 176.094 0.055 0.000 1.047 166 V CA 1.525 63.886 62.300 0.101 0.000 1.035 166 V CB -0.399 31.577 31.823 0.255 0.000 0.658 166 V HN 0.299 nan 8.190 nan 0.000 0.452 167 E N -0.392 119.834 120.200 0.042 0.000 2.110 167 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 167 E C 2.120 178.709 176.600 -0.018 0.000 0.988 167 E CA 1.503 57.932 56.400 0.049 0.000 0.804 167 E CB -0.250 29.442 29.700 -0.013 0.000 0.745 167 E HN 0.550 nan 8.360 nan 0.000 0.458 168 M N 0.132 119.699 119.600 -0.054 0.000 2.159 168 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 168 M C 2.105 178.366 176.300 -0.065 0.000 1.063 168 M CA 1.283 56.551 55.300 -0.053 0.000 1.110 168 M CB 0.003 32.569 32.600 -0.056 0.000 1.374 168 M HN 0.043 nan 8.290 nan 0.000 0.411 169 I N -0.223 120.276 120.570 -0.119 0.000 2.286 169 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 169 I C 2.004 178.005 176.117 -0.193 0.000 1.104 169 I CA 0.909 62.054 61.300 -0.258 0.000 1.397 169 I CB -0.284 37.373 38.000 -0.571 0.000 1.072 169 I HN 0.310 nan 8.210 nan 0.000 0.417 170 L N 0.534 121.683 121.223 -0.123 0.000 2.201 170 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 170 L C 1.316 178.170 176.870 -0.026 0.000 1.105 170 L CA 1.029 55.832 54.840 -0.063 0.000 0.775 170 L CB -0.530 41.517 42.059 -0.020 0.000 0.913 170 L HN 0.336 nan 8.230 nan 0.000 0.440 171 N N 0.085 118.773 118.700 -0.021 0.000 2.268 171 N HA 0.019 4.758 4.740 -0.000 0.000 0.204 171 N C 0.282 175.790 175.510 -0.003 0.000 1.124 171 N CA 0.142 53.189 53.050 -0.005 0.000 0.838 171 N CB 0.282 38.768 38.487 -0.000 0.000 0.994 171 N HN 0.258 nan 8.380 nan 0.000 0.489 172 K N 2.865 123.263 120.400 -0.005 0.000 2.416 172 K HA 0.092 4.412 4.320 -0.000 0.000 0.283 172 K C -2.272 174.345 176.600 0.028 0.000 1.037 172 K CA -1.120 55.178 56.287 0.019 0.000 0.995 172 K CB 0.631 33.156 32.500 0.042 0.000 0.938 172 K HN -0.051 nan 8.250 nan 0.000 0.475 173 P HA 0.051 nan 4.420 nan 0.000 0.270 173 P C 0.124 177.439 177.300 0.024 0.000 1.242 173 P CA 0.366 63.478 63.100 0.020 0.000 0.768 173 P CB 0.585 32.295 31.700 0.017 0.000 0.820 174 G N 2.973 111.781 108.800 0.014 0.000 2.149 174 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 174 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 174 G C -0.048 174.859 174.900 0.013 0.000 1.018 174 G CA -0.497 44.606 45.100 0.005 0.000 0.728 174 G HN 0.582 nan 8.290 nan 0.000 0.508 175 L N 0.096 121.337 121.223 0.031 0.000 2.584 175 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 175 L C 1.514 178.382 176.870 -0.005 0.000 1.195 175 L CA 1.024 55.905 54.840 0.069 0.000 0.920 175 L CB 0.813 42.914 42.059 0.069 0.000 1.173 175 L HN 0.410 nan 8.230 nan 0.000 0.489 176 K N 4.231 124.597 120.400 -0.057 0.000 2.190 176 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 176 K C -0.470 175.839 176.600 -0.485 0.000 1.045 176 K CA 0.445 56.529 56.287 -0.339 0.000 0.976 176 K CB 0.289 32.490 32.500 -0.499 0.000 0.849 176 K HN 0.511 nan 8.250 nan 0.000 0.468 177 Y N 1.658 122.044 120.300 0.144 0.000 2.331 177 Y HA 0.315 4.864 4.550 -0.000 0.000 0.334 177 Y C -0.491 175.628 175.900 0.365 0.000 0.960 177 Y CA -1.091 57.108 58.100 0.166 0.000 1.130 177 Y CB 1.716 40.204 38.460 0.046 0.000 1.164 177 Y HN -0.226 nan 8.280 nan 0.000 0.458 178 K N 4.499 125.123 120.400 0.373 0.000 2.237 178 K HA 0.238 4.558 4.320 -0.000 0.000 0.270 178 K C -2.563 174.227 176.600 0.317 0.000 1.015 178 K CA -1.684 54.760 56.287 0.260 0.000 0.949 178 K CB 0.504 33.076 32.500 0.120 0.000 0.976 178 K HN 0.291 nan 8.250 nan 0.000 0.472 179 P HA -0.032 nan 4.420 nan 0.000 0.266 179 P C -0.537 176.814 177.300 0.085 0.000 1.215 179 P CA 0.238 63.401 63.100 0.104 0.000 0.763 179 P CB 1.065 32.608 31.700 -0.262 0.000 0.806 180 A N 3.582 126.478 122.820 0.127 0.000 1.970 180 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 180 A C 0.706 178.315 177.584 0.041 0.000 1.170 180 A CA 1.335 53.420 52.037 0.080 0.000 0.645 180 A CB 0.037 19.096 19.000 0.099 0.000 0.816 180 A HN 0.422 nan 8.150 nan 0.000 0.447 181 V N -0.414 119.518 119.914 0.031 0.000 3.012 181 V HA 0.309 4.429 4.120 -0.000 0.000 0.307 181 V C -1.029 175.046 176.094 -0.032 0.000 1.166 181 V CA -0.946 61.359 62.300 0.008 0.000 0.974 181 V CB 2.053 33.899 31.823 0.038 0.000 1.040 181 V HN 0.486 nan 8.190 nan 0.000 0.428 182 N N 2.429 121.114 118.700 -0.026 0.000 2.531 182 N HA 0.337 5.077 4.740 -0.000 0.000 0.268 182 N C -0.887 174.627 175.510 0.006 0.000 1.023 182 N CA -0.418 52.609 53.050 -0.039 0.000 0.896 182 N CB 1.510 39.992 38.487 -0.009 0.000 1.233 182 N HN 0.808 nan 8.380 nan 0.000 0.512 183 Q N 5.168 124.980 119.800 0.019 0.000 2.296 183 Q HA 0.415 4.755 4.340 -0.000 0.000 0.257 183 Q C -0.627 175.452 176.000 0.133 0.000 0.942 183 Q CA -0.401 55.458 55.803 0.093 0.000 0.939 183 Q CB 0.734 29.543 28.738 0.118 0.000 1.198 183 Q HN 0.672 nan 8.270 nan 0.000 0.429 184 I N -0.591 120.004 120.570 0.041 0.000 3.174 184 I HA 0.543 4.713 4.170 -0.000 0.000 0.313 184 I C -0.796 174.852 176.117 -0.783 0.000 1.155 184 I CA -1.264 59.931 61.300 -0.174 0.000 0.977 184 I CB 2.047 39.989 38.000 -0.097 0.000 1.248 184 I HN 0.499 nan 8.210 nan 0.000 0.453 185 E N 1.827 121.350 120.200 -1.130 0.000 2.290 185 E HA 0.374 4.724 4.350 -0.000 0.000 0.277 185 E C -1.622 174.665 176.600 -0.522 0.000 1.035 185 E CA -0.286 55.437 56.400 -1.128 0.000 0.873 185 E CB 1.160 30.457 29.700 -0.671 0.000 1.029 185 E HN 0.715 nan 8.360 nan 0.000 0.419 186 C N 6.932 126.019 119.300 -0.356 0.000 2.871 186 C HA 0.531 4.991 4.460 -0.000 0.000 0.378 186 C C -1.437 173.494 174.990 -0.099 0.000 1.052 186 C CA -0.304 58.539 59.018 -0.291 0.000 1.250 186 C CB 0.547 28.165 27.740 -0.203 0.000 1.689 186 C HN 1.006 nan 8.230 nan 0.000 0.506 187 H N 2.173 121.303 119.070 0.100 0.000 2.887 187 H HA 0.322 4.877 4.556 -0.000 0.000 0.290 187 H C -2.851 172.657 175.328 0.300 0.000 1.429 187 H CA -0.983 55.187 56.048 0.204 0.000 1.137 187 H CB 0.325 30.169 29.762 0.137 0.000 1.824 187 H HN 0.102 nan 8.280 nan 0.000 0.520 188 P HA -0.120 nan 4.420 nan 0.000 0.221 188 P C 0.621 178.197 177.300 0.461 0.000 1.145 188 P CA 1.478 64.754 63.100 0.294 0.000 0.795 188 P CB -0.075 31.637 31.700 0.020 0.000 0.775 189 Y N -2.121 118.518 120.300 0.565 0.000 2.482 189 Y HA 0.340 4.890 4.550 -0.000 0.000 0.270 189 Y C 1.032 177.129 175.900 0.328 0.000 1.152 189 Y CA -0.493 57.896 58.100 0.482 0.000 1.292 189 Y CB -0.151 38.679 38.460 0.617 0.000 1.070 189 Y HN -0.129 nan 8.280 nan 0.000 0.528 190 L N 0.390 121.719 121.223 0.176 0.000 2.457 190 L HA 0.246 4.586 4.340 -0.000 0.000 0.259 190 L C 1.084 177.878 176.870 -0.127 0.000 1.377 190 L CA 0.016 54.817 54.840 -0.066 0.000 0.887 190 L CB 0.081 41.960 42.059 -0.301 0.000 1.085 190 L HN 0.074 nan 8.230 nan 0.000 0.509 191 T N -1.904 112.665 114.554 0.025 0.000 2.833 191 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 191 T C 0.763 175.438 174.700 -0.043 0.000 1.054 191 T CA 1.043 63.163 62.100 0.033 0.000 1.135 191 T CB -0.251 68.681 68.868 0.106 0.000 0.869 191 T HN 0.593 nan 8.240 nan 0.000 0.466 192 Q N 0.354 120.126 119.800 -0.047 0.000 2.475 192 Q HA -0.230 4.110 4.340 -0.000 0.000 0.280 192 Q C 0.773 176.744 176.000 -0.048 0.000 1.234 192 Q CA 1.026 56.800 55.803 -0.047 0.000 0.873 192 Q CB -1.817 26.879 28.738 -0.070 0.000 1.256 192 Q HN 0.788 nan 8.270 nan 0.000 0.475 193 E N 0.603 120.768 120.200 -0.058 0.000 2.118 193 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 193 E C 1.626 178.158 176.600 -0.113 0.000 0.992 193 E CA 1.238 57.592 56.400 -0.076 0.000 0.804 193 E CB 0.031 29.690 29.700 -0.068 0.000 0.741 193 E HN 0.429 nan 8.360 nan 0.000 0.458 194 K N 0.338 120.620 120.400 -0.196 0.000 2.062 194 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 194 K C 2.215 178.721 176.600 -0.156 0.000 1.051 194 K CA 0.585 56.631 56.287 -0.402 0.000 0.941 194 K CB -0.132 31.792 32.500 -0.960 0.000 0.719 194 K HN 0.031 nan 8.250 nan 0.000 0.440 195 L N 1.538 122.815 121.223 0.090 0.000 2.156 195 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 195 L C 1.853 178.860 176.870 0.227 0.000 1.095 195 L CA 1.349 56.388 54.840 0.331 0.000 0.770 195 L CB -0.141 42.089 42.059 0.286 0.000 0.914 195 L HN 0.111 nan 8.230 nan 0.000 0.439 196 I N -1.036 119.586 120.570 0.086 0.000 2.353 196 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 196 I C 2.471 178.604 176.117 0.026 0.000 1.119 196 I CA 0.862 62.181 61.300 0.033 0.000 1.417 196 I CB -0.352 37.628 38.000 -0.034 0.000 1.078 196 I HN 0.399 nan 8.210 nan 0.000 0.421 197 Q N 0.565 120.375 119.800 0.017 0.000 2.079 197 Q HA -0.257 4.083 4.340 -0.000 0.000 0.200 197 Q C 2.167 178.192 176.000 0.043 0.000 0.974 197 Q CA 1.915 57.717 55.803 -0.001 0.000 0.840 197 Q CB -0.354 28.362 28.738 -0.037 0.000 0.898 197 Q HN 0.577 nan 8.270 nan 0.000 0.430 198 Y N 0.212 120.526 120.300 0.024 0.000 2.114 198 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 198 Y C 2.538 178.475 175.900 0.061 0.000 1.143 198 Y CA 2.070 60.221 58.100 0.084 0.000 1.135 198 Y CB -0.612 37.981 38.460 0.221 0.000 0.980 198 Y HN 0.182 nan 8.280 nan 0.000 0.499 199 C N 0.869 120.177 119.300 0.013 0.000 2.429 199 C HA -0.199 4.260 4.460 -0.000 0.000 0.277 199 C C 2.584 177.493 174.990 -0.134 0.000 1.262 199 C CA 1.477 60.441 59.018 -0.090 0.000 1.733 199 C CB -1.185 26.596 27.740 0.068 0.000 2.010 199 C HN 0.641 nan 8.230 nan 0.000 0.483 200 Q N 0.855 120.606 119.800 -0.082 0.000 2.224 200 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 200 Q C 2.255 178.195 176.000 -0.100 0.000 0.970 200 Q CA 1.760 57.516 55.803 -0.079 0.000 0.865 200 Q CB -0.250 28.453 28.738 -0.058 0.000 0.922 200 Q HN 0.858 nan 8.270 nan 0.000 0.445 201 S N -0.206 115.413 115.700 -0.135 0.000 2.527 201 S HA 0.047 4.517 4.470 -0.000 0.000 0.222 201 S C 1.356 175.860 174.600 -0.160 0.000 0.985 201 S CA 0.285 58.407 58.200 -0.129 0.000 0.921 201 S CB 0.271 63.401 63.200 -0.117 0.000 0.772 201 S HN 0.074 nan 8.310 nan 0.000 0.529 202 K N 0.796 121.065 120.400 -0.218 0.000 2.399 202 K HA 0.326 4.646 4.320 -0.000 0.000 0.204 202 K C 1.100 177.629 176.600 -0.120 0.000 1.023 202 K CA 0.422 56.590 56.287 -0.199 0.000 1.127 202 K CB 0.146 32.455 32.500 -0.317 0.000 0.856 202 K HN 0.502 nan 8.250 nan 0.000 0.514 203 G N 1.993 110.737 108.800 -0.094 0.000 2.160 203 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 203 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 203 G C 0.086 174.957 174.900 -0.047 0.000 1.008 203 G CA 0.030 45.095 45.100 -0.058 0.000 0.724 203 G HN 0.326 nan 8.290 nan 0.000 0.514 204 I N 0.876 121.408 120.570 -0.063 0.000 2.321 204 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 204 I C 0.855 176.951 176.117 -0.036 0.000 0.998 204 I CA -1.066 60.208 61.300 -0.044 0.000 1.227 204 I CB 1.640 39.607 38.000 -0.055 0.000 1.368 204 I HN -0.135 nan 8.210 nan 0.000 0.466 205 V N 7.535 127.434 119.914 -0.024 0.000 2.637 205 V HA 0.097 4.217 4.120 -0.000 0.000 0.296 205 V C 0.293 176.376 176.094 -0.018 0.000 1.046 205 V CA -0.268 62.016 62.300 -0.027 0.000 1.066 205 V CB 1.530 33.334 31.823 -0.031 0.000 0.968 205 V HN 0.378 nan 8.190 nan 0.000 0.483 206 V N 4.328 124.228 119.914 -0.023 0.000 2.398 206 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 206 V C 0.265 176.353 176.094 -0.009 0.000 1.026 206 V CA -0.336 61.955 62.300 -0.014 0.000 0.868 206 V CB 1.875 33.683 31.823 -0.025 0.000 0.982 206 V HN 0.968 nan 8.190 nan 0.000 0.443 207 T N 4.433 118.998 114.554 0.019 0.000 2.771 207 T HA 0.625 4.975 4.350 -0.000 0.000 0.281 207 T C 0.076 174.804 174.700 0.045 0.000 0.982 207 T CA -0.250 61.880 62.100 0.051 0.000 0.978 207 T CB 1.444 70.377 68.868 0.109 0.000 0.930 207 T HN 0.863 nan 8.240 nan 0.000 0.447 208 A N 3.917 126.753 122.820 0.026 0.000 2.252 208 A HA 0.648 4.968 4.320 -0.000 0.000 0.309 208 A C -0.447 177.202 177.584 0.108 0.000 1.285 208 A CA -0.703 51.331 52.037 -0.005 0.000 0.900 208 A CB -0.202 18.771 19.000 -0.045 0.000 1.157 208 A HN 0.831 nan 8.150 nan 0.000 0.536 209 Y N 0.660 121.009 120.300 0.081 0.000 2.488 209 Y HA 0.607 5.157 4.550 -0.000 0.000 0.325 209 Y C 0.547 176.553 175.900 0.177 0.000 1.204 209 Y CA -1.324 56.851 58.100 0.125 0.000 1.229 209 Y CB 0.636 39.173 38.460 0.128 0.000 1.274 209 Y HN 0.740 nan 8.280 nan 0.000 0.493 210 S N 1.632 117.647 115.700 0.525 0.000 3.631 210 S HA -0.125 4.345 4.470 -0.000 0.000 0.366 210 S C -1.676 173.102 174.600 0.297 0.000 0.993 210 S CA 0.583 59.027 58.200 0.406 0.000 1.167 210 S CB -1.206 62.292 63.200 0.497 0.000 0.909 210 S HN 0.864 nan 8.310 nan 0.000 0.478 211 P HA -0.043 nan 4.420 nan 0.000 0.220 211 P C 0.900 178.292 177.300 0.155 0.000 1.148 211 P CA 0.924 64.144 63.100 0.200 0.000 0.803 211 P CB -0.002 31.788 31.700 0.150 0.000 0.782 212 L N -1.864 119.422 121.223 0.105 0.000 2.667 212 L HA 0.409 4.749 4.340 -0.000 0.000 0.232 212 L C 1.422 178.293 176.870 0.002 0.000 1.138 212 L CA 0.419 55.288 54.840 0.047 0.000 0.921 212 L CB -0.668 41.422 42.059 0.052 0.000 1.180 212 L HN 0.055 nan 8.230 nan 0.000 0.487 213 G N -0.206 108.570 108.800 -0.040 0.000 2.143 213 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.249 213 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.249 213 G C 0.502 175.455 174.900 0.089 0.000 0.981 213 G CA 0.303 45.361 45.100 -0.070 0.000 0.665 213 G HN 0.331 nan 8.290 nan 0.000 0.528 214 S N -0.074 115.687 115.700 0.102 0.000 3.484 214 S HA -0.146 4.324 4.470 -0.000 0.000 0.384 214 S C 0.116 174.759 174.600 0.070 0.000 0.932 214 S CA 1.114 59.375 58.200 0.101 0.000 1.293 214 S CB -0.313 63.003 63.200 0.193 0.000 0.919 214 S HN 0.705 nan 8.310 nan 0.000 0.540 215 P HA -0.088 nan 4.420 nan 0.000 0.223 215 P C 0.647 177.949 177.300 0.003 0.000 1.144 215 P CA 1.464 64.592 63.100 0.046 0.000 0.783 215 P CB -0.130 31.587 31.700 0.028 0.000 0.771 216 D N -0.576 119.789 120.400 -0.058 0.000 2.388 216 D HA -0.013 4.627 4.640 -0.000 0.000 0.221 216 D C 0.660 176.853 176.300 -0.178 0.000 1.133 216 D CA -0.458 53.473 54.000 -0.114 0.000 0.831 216 D CB -0.582 40.125 40.800 -0.155 0.000 0.962 216 D HN 0.239 nan 8.370 nan 0.000 0.502 217 R N 0.837 121.266 120.500 -0.119 0.000 2.585 217 R HA 0.115 4.455 4.340 -0.000 0.000 0.275 217 R C -1.675 174.606 176.300 -0.031 0.000 1.018 217 R CA -0.692 55.350 56.100 -0.096 0.000 1.072 217 R CB -0.129 30.231 30.300 0.100 0.000 0.953 217 R HN -0.211 nan 8.270 nan 0.000 0.419 218 P HA -0.190 nan 4.420 nan 0.000 0.217 218 P C 1.050 178.382 177.300 0.053 0.000 1.148 218 P CA 2.270 65.386 63.100 0.027 0.000 0.828 218 P CB -0.149 31.604 31.700 0.089 0.000 0.783 219 Y N -1.008 119.345 120.300 0.089 0.000 2.502 219 Y HA 0.582 5.132 4.550 -0.000 0.000 0.295 219 Y C 1.447 177.399 175.900 0.086 0.000 1.193 219 Y CA -0.401 57.749 58.100 0.084 0.000 1.295 219 Y CB -1.324 nan 38.460 nan 0.000 1.059 219 Y HN 0.220 nan 8.280 nan 0.000 0.514 224 D N 2.146 122.542 120.400 -0.007 0.000 2.341 224 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 224 D C -1.863 174.342 176.300 -0.159 0.000 1.106 224 D CA -1.070 52.907 54.000 -0.039 0.000 0.905 224 D CB 1.506 42.386 40.800 0.132 0.000 1.202 224 D HN 0.339 nan 8.370 nan 0.000 0.426 225 P HA 0.109 nan 4.420 nan 0.000 0.276 225 P C -0.829 176.342 177.300 -0.215 0.000 1.230 225 P CA -0.413 62.436 63.100 -0.418 0.000 0.776 225 P CB 0.939 32.147 31.700 -0.820 0.000 0.888 226 S N 2.195 117.872 115.700 -0.037 0.000 2.449 226 S HA 0.293 4.763 4.470 -0.000 0.000 0.310 226 S C 1.115 175.744 174.600 0.048 0.000 1.096 226 S CA -0.805 57.411 58.200 0.027 0.000 1.095 226 S CB 0.433 63.636 63.200 0.005 0.000 1.007 226 S HN 0.387 nan 8.310 nan 0.000 0.474 227 L N 4.598 125.800 121.223 -0.035 0.000 2.023 227 L HA 0.028 4.367 4.340 -0.000 0.000 0.205 227 L C 2.033 178.840 176.870 -0.104 0.000 1.073 227 L CA 1.110 55.823 54.840 -0.212 0.000 0.745 227 L CB -0.311 41.563 42.059 -0.308 0.000 0.900 227 L HN 0.701 nan 8.230 nan 0.000 0.435 228 L N -0.558 120.634 121.223 -0.052 0.000 2.261 228 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 228 L C 1.750 178.605 176.870 -0.026 0.000 1.114 228 L CA 0.818 55.641 54.840 -0.029 0.000 0.777 228 L CB -0.251 41.802 42.059 -0.010 0.000 0.910 228 L HN 0.229 nan 8.230 nan 0.000 0.440 229 E N -1.046 119.139 120.200 -0.025 0.000 2.481 229 E HA 0.013 4.362 4.350 -0.000 0.000 0.198 229 E C 0.148 176.729 176.600 -0.031 0.000 1.027 229 E CA -0.115 56.270 56.400 -0.023 0.000 0.900 229 E CB 0.124 29.813 29.700 -0.018 0.000 0.993 229 E HN 0.126 nan 8.360 nan 0.000 0.482 230 D N 1.029 121.406 120.400 -0.038 0.000 2.382 230 D HA -0.033 4.606 4.640 -0.000 0.000 0.259 230 D C -1.486 174.774 176.300 -0.067 0.000 1.224 230 D CA -1.476 52.491 54.000 -0.054 0.000 0.894 230 D CB 1.337 42.096 40.800 -0.069 0.000 1.127 230 D HN 0.014 nan 8.370 nan 0.000 0.487 231 P HA -0.154 nan 4.420 nan 0.000 0.218 231 P C 1.107 178.376 177.300 -0.052 0.000 1.148 231 P CA 0.979 64.047 63.100 -0.054 0.000 0.822 231 P CB 0.371 32.039 31.700 -0.052 0.000 0.784 232 R N -0.449 119.994 120.500 -0.095 0.000 2.092 232 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 232 R C 2.556 178.870 176.300 0.023 0.000 1.119 232 R CA 1.085 57.148 56.100 -0.061 0.000 0.970 232 R CB -0.664 29.489 30.300 -0.246 0.000 0.864 232 R HN 0.261 nan 8.270 nan 0.000 0.440 233 I N 0.663 121.223 120.570 -0.016 0.000 2.716 233 I HA -0.154 4.016 4.170 -0.000 0.000 0.259 233 I C 1.801 177.929 176.117 0.018 0.000 1.172 233 I CA 1.008 62.327 61.300 0.031 0.000 1.478 233 I CB -0.074 37.917 38.000 -0.015 0.000 1.104 233 I HN 0.077 nan 8.210 nan 0.000 0.439 234 K N 1.187 121.584 120.400 -0.004 0.000 2.155 234 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 234 K C 2.271 178.873 176.600 0.005 0.000 1.052 234 K CA 1.234 57.519 56.287 -0.004 0.000 0.948 234 K CB -0.124 32.367 32.500 -0.016 0.000 0.728 234 K HN 0.267 nan 8.250 nan 0.000 0.448 235 A N 1.552 124.378 122.820 0.010 0.000 1.898 235 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 235 A C 2.090 179.686 177.584 0.021 0.000 1.181 235 A CA 1.120 53.163 52.037 0.010 0.000 0.620 235 A CB -0.493 18.516 19.000 0.014 0.000 0.819 235 A HN 0.144 nan 8.150 nan 0.000 0.442 236 I N -0.248 120.355 120.570 0.056 0.000 2.286 236 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 236 I C 2.930 179.142 176.117 0.158 0.000 1.115 236 I CA 0.983 62.347 61.300 0.107 0.000 1.392 236 I CB -0.289 37.791 38.000 0.134 0.000 1.065 236 I HN 0.365 nan 8.210 nan 0.000 0.418 237 A N 0.753 123.629 122.820 0.093 0.000 1.898 237 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 237 A C 2.557 180.152 177.584 0.018 0.000 1.181 237 A CA 1.693 53.766 52.037 0.060 0.000 0.620 237 A CB -0.794 18.213 19.000 0.012 0.000 0.819 237 A HN 0.410 nan 8.150 nan 0.000 0.442 238 A N -0.085 122.732 122.820 -0.004 0.000 1.933 238 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 238 A C 2.123 179.675 177.584 -0.054 0.000 1.175 238 A CA 2.013 54.033 52.037 -0.028 0.000 0.628 238 A CB -0.464 18.520 19.000 -0.026 0.000 0.814 238 A HN 0.566 nan 8.150 nan 0.000 0.444 239 K N -1.267 119.081 120.400 -0.087 0.000 2.209 239 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 239 K C 1.193 177.625 176.600 -0.280 0.000 1.048 239 K CA 1.451 57.622 56.287 -0.194 0.000 0.940 239 K CB -0.196 32.145 32.500 -0.265 0.000 0.729 239 K HN 0.667 nan 8.250 nan 0.000 0.451 240 H N 0.035 119.081 119.070 -0.040 0.000 2.586 240 H HA 0.147 4.703 4.556 -0.000 0.000 0.273 240 H C 0.041 175.281 175.328 -0.146 0.000 0.997 240 H CA 0.096 56.101 56.048 -0.072 0.000 1.177 240 H CB 0.474 30.187 29.762 -0.081 0.000 1.471 240 H HN 0.287 nan 8.280 nan 0.000 0.538 241 N N 1.207 119.884 118.700 -0.038 0.000 2.741 241 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 241 N C -0.307 175.133 175.510 -0.118 0.000 1.112 241 N CA 0.813 53.824 53.050 -0.065 0.000 0.750 241 N CB -0.336 38.121 38.487 -0.049 0.000 1.119 241 N HN 0.347 nan 8.380 nan 0.000 0.561 242 K N 0.367 120.664 120.400 -0.171 0.000 2.245 242 K HA 0.472 4.792 4.320 -0.000 0.000 0.234 242 K C 1.010 177.531 176.600 -0.133 0.000 1.021 242 K CA -0.324 55.813 56.287 -0.250 0.000 0.898 242 K CB 0.591 32.748 32.500 -0.572 0.000 1.163 242 K HN 0.171 nan 8.250 nan 0.000 0.459 243 T N -2.800 111.690 114.554 -0.107 0.000 2.874 243 T HA 0.089 4.439 4.350 -0.000 0.000 0.281 243 T C 1.417 176.099 174.700 -0.030 0.000 0.994 243 T CA -0.154 61.917 62.100 -0.049 0.000 1.015 243 T CB 0.631 69.483 68.868 -0.026 0.000 1.028 243 T HN 0.621 nan 8.240 nan 0.000 0.523 244 T N -1.440 113.107 114.554 -0.011 0.000 2.962 244 T HA 0.001 4.350 4.350 -0.000 0.000 0.270 244 T C 2.186 176.897 174.700 0.018 0.000 1.088 244 T CA 0.750 62.852 62.100 0.003 0.000 1.127 244 T CB -0.766 68.098 68.868 -0.006 0.000 0.883 244 T HN 0.802 nan 8.240 nan 0.000 0.493 245 A N 1.698 124.530 122.820 0.019 0.000 1.897 245 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 245 A C 2.455 180.074 177.584 0.057 0.000 1.181 245 A CA 1.231 53.291 52.037 0.038 0.000 0.620 245 A CB -0.664 18.358 19.000 0.037 0.000 0.821 245 A HN 0.614 nan 8.150 nan 0.000 0.443 246 Q N -0.470 119.358 119.800 0.047 0.000 2.167 246 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 246 Q C 2.046 178.175 176.000 0.214 0.000 0.970 246 Q CA 1.438 57.294 55.803 0.089 0.000 0.855 246 Q CB -0.263 28.474 28.738 -0.002 0.000 0.911 246 Q HN 0.493 nan 8.270 nan 0.000 0.438 247 V N 0.937 120.947 119.914 0.161 0.000 2.323 247 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 247 V C 2.079 178.269 176.094 0.159 0.000 1.041 247 V CA 1.370 63.794 62.300 0.207 0.000 1.025 247 V CB -0.368 31.527 31.823 0.119 0.000 0.656 247 V HN 0.352 nan 8.190 nan 0.000 0.451 248 L N -0.734 120.559 121.223 0.116 0.000 2.191 248 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 248 L C 2.200 179.171 176.870 0.168 0.000 1.103 248 L CA 1.442 56.368 54.840 0.142 0.000 0.769 248 L CB -0.381 41.731 42.059 0.088 0.000 0.908 248 L HN 0.310 nan 8.230 nan 0.000 0.438 249 I N -0.894 119.741 120.570 0.109 0.000 2.585 249 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 249 I C 2.631 178.742 176.117 -0.011 0.000 1.129 249 I CA 0.357 61.687 61.300 0.049 0.000 1.455 249 I CB -0.038 37.971 38.000 0.016 0.000 1.111 249 I HN 0.126 nan 8.210 nan 0.000 0.433 250 R N 1.196 121.695 120.500 -0.001 0.000 2.148 250 R HA -0.140 4.200 4.340 -0.000 0.000 0.223 250 R C 2.103 178.374 176.300 -0.048 0.000 1.088 250 R CA 1.267 57.281 56.100 -0.142 0.000 0.985 250 R CB -0.815 29.310 30.300 -0.292 0.000 0.880 250 R HN 0.317 nan 8.270 nan 0.000 0.451 251 F N 2.173 122.068 119.950 -0.092 0.000 2.025 251 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 251 F C -0.736 175.022 175.800 -0.071 0.000 1.132 251 F CA 1.400 59.360 58.000 -0.067 0.000 1.191 251 F CB -0.491 38.499 39.000 -0.018 0.000 0.963 251 F HN 0.109 nan 8.300 nan 0.000 0.481 252 P HA -0.174 nan 4.420 nan 0.000 0.219 252 P C 1.713 178.872 177.300 -0.234 0.000 1.150 252 P CA 1.754 64.632 63.100 -0.371 0.000 0.814 252 P CB -0.313 31.258 31.700 -0.214 0.000 0.787 253 M N -0.433 119.064 119.600 -0.171 0.000 2.108 253 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 253 M C 2.246 178.457 176.300 -0.148 0.000 1.066 253 M CA 1.895 57.105 55.300 -0.150 0.000 1.107 253 M CB -0.851 31.639 32.600 -0.183 0.000 1.356 253 M HN -0.011 nan 8.290 nan 0.000 0.406 254 Q N -0.355 119.350 119.800 -0.159 0.000 2.472 254 Q HA -0.031 4.309 4.340 -0.000 0.000 0.208 254 Q C 1.213 177.135 176.000 -0.131 0.000 0.958 254 Q CA 0.517 56.241 55.803 -0.132 0.000 0.932 254 Q CB 0.138 28.809 28.738 -0.111 0.000 1.007 254 Q HN 0.480 nan 8.270 nan 0.000 0.508 255 R N 0.364 120.754 120.500 -0.183 0.000 2.393 255 R HA 0.111 4.451 4.340 -0.000 0.000 0.244 255 R C -0.197 176.019 176.300 -0.140 0.000 0.920 255 R CA -0.108 55.882 56.100 -0.185 0.000 1.076 255 R CB 0.408 30.530 30.300 -0.297 0.000 1.119 255 R HN 0.160 nan 8.270 nan 0.000 0.524 256 N N 0.878 119.506 118.700 -0.119 0.000 2.780 256 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 256 N C -0.914 174.543 175.510 -0.088 0.000 1.102 256 N CA 0.932 53.928 53.050 -0.091 0.000 0.697 256 N CB -1.313 37.129 38.487 -0.075 0.000 1.028 256 N HN 0.254 nan 8.380 nan 0.000 0.554 257 L N -0.257 120.904 121.223 -0.103 0.000 2.330 257 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 257 L C 0.756 177.591 176.870 -0.059 0.000 1.013 257 L CA -1.116 53.673 54.840 -0.086 0.000 0.816 257 L CB 1.793 43.782 42.059 -0.117 0.000 1.287 257 L HN -0.256 nan 8.230 nan 0.000 0.435 258 V N 2.348 122.247 119.914 -0.025 0.000 2.546 258 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 258 V C -0.051 176.057 176.094 0.024 0.000 1.050 258 V CA -0.365 61.944 62.300 0.014 0.000 0.981 258 V CB 1.945 33.801 31.823 0.055 0.000 0.990 258 V HN 0.462 nan 8.190 nan 0.000 0.474 259 V N 7.145 127.072 119.914 0.022 0.000 2.604 259 V HA 0.626 4.746 4.120 -0.000 0.000 0.305 259 V C -0.244 175.872 176.094 0.037 0.000 1.043 259 V CA -0.583 61.734 62.300 0.029 0.000 0.888 259 V CB 1.856 33.681 31.823 0.003 0.000 0.995 259 V HN 0.789 nan 8.190 nan 0.000 0.429 260 I N 4.902 125.514 120.570 0.069 0.000 2.833 260 I HA 0.550 4.719 4.170 -0.000 0.000 0.286 260 I C -2.619 173.569 176.117 0.118 0.000 1.287 260 I CA -1.845 59.492 61.300 0.061 0.000 1.046 260 I CB 1.329 39.346 38.000 0.030 0.000 1.612 260 I HN 0.372 nan 8.210 nan 0.000 0.585 261 P HA 0.055 nan 4.420 nan 0.000 0.271 261 P C -0.642 176.724 177.300 0.110 0.000 1.216 261 P CA 0.005 63.183 63.100 0.129 0.000 0.771 261 P CB 1.350 33.129 31.700 0.131 0.000 0.864 262 K N 2.074 122.524 120.400 0.083 0.000 2.143 262 K HA 0.493 4.813 4.320 -0.000 0.000 0.272 262 K C -0.851 175.753 176.600 0.007 0.000 1.001 262 K CA -0.364 55.944 56.287 0.036 0.000 0.915 262 K CB 0.845 33.355 32.500 0.015 0.000 1.047 262 K HN 0.504 nan 8.250 nan 0.000 0.458 263 S N 1.997 117.684 115.700 -0.022 0.000 2.578 263 S HA 0.257 4.726 4.470 -0.000 0.000 0.285 263 S C -0.515 174.053 174.600 -0.054 0.000 1.126 263 S CA -0.407 57.774 58.200 -0.032 0.000 0.878 263 S CB 0.826 64.022 63.200 -0.008 0.000 1.091 263 S HN 0.434 nan 8.310 nan 0.000 0.450 264 V N 0.854 120.739 119.914 -0.049 0.000 3.380 264 V HA 0.483 4.603 4.120 -0.000 0.000 0.307 264 V C 0.158 176.229 176.094 -0.039 0.000 1.434 264 V CA 0.014 62.285 62.300 -0.049 0.000 1.075 264 V CB 0.203 31.997 31.823 -0.048 0.000 0.954 264 V HN 0.696 nan 8.190 nan 0.000 0.444 265 T N 2.901 117.437 114.554 -0.031 0.000 2.756 265 T HA 0.418 4.768 4.350 -0.000 0.000 0.290 265 T C -1.850 172.841 174.700 -0.015 0.000 0.985 265 T CA -0.932 61.157 62.100 -0.019 0.000 0.955 265 T CB 1.741 70.602 68.868 -0.011 0.000 0.930 265 T HN 0.112 nan 8.240 nan 0.000 0.451 266 P HA -0.233 nan 4.420 nan 0.000 0.216 266 P C 1.791 179.099 177.300 0.013 0.000 1.157 266 P CA 1.081 64.176 63.100 -0.009 0.000 0.880 266 P CB 0.231 31.926 31.700 -0.008 0.000 0.791 267 E N 0.095 120.305 120.200 0.017 0.000 2.106 267 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 267 E C 1.964 178.593 176.600 0.048 0.000 0.984 267 E CA 1.194 57.613 56.400 0.031 0.000 0.806 267 E CB -0.773 28.941 29.700 0.022 0.000 0.750 267 E HN 0.286 nan 8.360 nan 0.000 0.458 268 R N 0.358 120.882 120.500 0.040 0.000 2.090 268 R HA 0.130 4.470 4.340 -0.000 0.000 0.228 268 R C 2.682 179.037 176.300 0.092 0.000 1.110 268 R CA 1.019 57.152 56.100 0.055 0.000 0.973 268 R CB -0.267 30.053 30.300 0.034 0.000 0.869 268 R HN 0.186 nan 8.270 nan 0.000 0.440 269 I N 0.702 121.313 120.570 0.068 0.000 2.208 269 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 269 I C 2.554 178.820 176.117 0.248 0.000 1.097 269 I CA 1.391 62.743 61.300 0.087 0.000 1.363 269 I CB -0.360 37.604 38.000 -0.061 0.000 1.051 269 I HN 0.198 nan 8.210 nan 0.000 0.413 270 A N 0.071 122.997 122.820 0.176 0.000 1.930 270 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 270 A C 2.323 180.056 177.584 0.248 0.000 1.175 270 A CA 1.701 53.865 52.037 0.212 0.000 0.627 270 A CB -0.582 18.489 19.000 0.118 0.000 0.815 270 A HN 0.501 nan 8.150 nan 0.000 0.443 271 E N 0.175 120.479 120.200 0.174 0.000 2.077 271 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 271 E C 1.276 177.972 176.600 0.160 0.000 0.989 271 E CA 1.368 57.851 56.400 0.139 0.000 0.800 271 E CB -0.181 29.571 29.700 0.086 0.000 0.746 271 E HN 0.530 nan 8.360 nan 0.000 0.452 272 N N -0.145 118.676 118.700 0.202 0.000 2.520 272 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 272 N C 1.136 176.759 175.510 0.188 0.000 1.068 272 N CA 0.593 53.760 53.050 0.195 0.000 0.911 272 N CB -0.256 38.382 38.487 0.252 0.000 0.961 272 N HN 0.251 nan 8.380 nan 0.000 0.446 273 F N 1.295 121.313 119.950 0.113 0.000 2.569 273 F HA 0.170 4.697 4.527 -0.000 0.000 0.295 273 F C 0.605 176.452 175.800 0.079 0.000 1.115 273 F CA 0.259 58.283 58.000 0.039 0.000 1.450 273 F CB 0.300 39.365 39.000 0.108 0.000 1.107 273 F HN -0.211 nan 8.300 nan 0.000 0.563 274 K N 1.553 122.040 120.400 0.145 0.000 2.737 274 K HA 0.158 4.478 4.320 -0.000 0.000 0.251 274 K C 0.217 176.827 176.600 0.015 0.000 1.280 274 K CA 0.171 56.518 56.287 0.099 0.000 1.219 274 K CB -0.060 32.524 32.500 0.140 0.000 1.587 274 K HN 0.216 nan 8.250 nan 0.000 0.279 275 V N -2.746 117.022 119.914 -0.243 0.000 2.991 275 V HA 0.249 4.369 4.120 -0.000 0.000 0.355 275 V C 0.329 176.059 176.094 -0.606 0.000 1.384 275 V CA -0.285 61.858 62.300 -0.260 0.000 1.171 275 V CB -0.833 30.756 31.823 -0.391 0.000 1.190 275 V HN 0.304 nan 8.190 nan 0.000 0.540 276 F N 1.403 121.291 119.950 -0.103 0.000 2.724 276 F HA 0.285 4.812 4.527 -0.000 0.000 0.306 276 F C 1.734 177.496 175.800 -0.063 0.000 1.100 276 F CA 0.282 58.192 58.000 -0.150 0.000 1.255 276 F CB 0.503 39.378 39.000 -0.208 0.000 1.072 276 F HN 0.364 nan 8.300 nan 0.000 0.589 277 D N 0.358 120.870 120.400 0.186 0.000 2.339 277 D HA 0.023 4.663 4.640 -0.000 0.000 0.217 277 D C 0.169 176.607 176.300 0.230 0.000 1.050 277 D CA 0.207 54.315 54.000 0.180 0.000 0.856 277 D CB -0.551 40.350 40.800 0.167 0.000 0.922 277 D HN 0.253 nan 8.370 nan 0.000 0.518 278 F N -1.174 118.758 119.950 -0.029 0.000 2.650 278 F HA 0.765 5.292 4.527 -0.000 0.000 0.320 278 F C -1.173 174.577 175.800 -0.085 0.000 1.091 278 F CA -1.616 56.356 58.000 -0.046 0.000 0.962 278 F CB 1.446 40.410 39.000 -0.060 0.000 1.363 278 F HN -0.211 nan 8.300 nan 0.000 0.482 279 E N 1.764 121.850 120.200 -0.190 0.000 2.275 279 E HA 0.497 4.847 4.350 -0.000 0.000 0.270 279 E C -1.803 174.657 176.600 -0.235 0.000 0.882 279 E CA -0.832 55.384 56.400 -0.306 0.000 0.758 279 E CB 2.230 31.860 29.700 -0.118 0.000 1.195 279 E HN 0.806 nan 8.360 nan 0.000 0.419 280 L N 3.204 124.253 121.223 -0.289 0.000 2.331 280 L HA 0.253 4.593 4.340 -0.000 0.000 0.278 280 L C 0.637 177.501 176.870 -0.009 0.000 1.106 280 L CA -0.379 54.366 54.840 -0.158 0.000 0.824 280 L CB 1.160 43.159 42.059 -0.100 0.000 1.142 280 L HN 0.590 nan 8.230 nan 0.000 0.443 281 S N 0.778 116.538 115.700 0.101 0.000 2.580 281 S HA 0.002 4.472 4.470 -0.000 0.000 0.266 281 S C 1.287 175.914 174.600 0.044 0.000 1.354 281 S CA -0.187 58.061 58.200 0.080 0.000 1.008 281 S CB 1.168 64.432 63.200 0.106 0.000 0.898 281 S HN 0.749 nan 8.310 nan 0.000 0.555 282 S N 0.112 115.828 115.700 0.027 0.000 2.419 282 S HA -0.226 4.244 4.470 -0.000 0.000 0.233 282 S C 1.799 176.408 174.600 0.015 0.000 1.016 282 S CA 1.127 59.336 58.200 0.016 0.000 0.974 282 S CB -0.707 62.498 63.200 0.007 0.000 0.786 282 S HN 0.842 nan 8.310 nan 0.000 0.492 283 Q N 1.083 120.895 119.800 0.020 0.000 2.083 283 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 283 Q C 1.304 177.304 176.000 0.000 0.000 0.969 283 Q CA 1.592 57.400 55.803 0.008 0.000 0.838 283 Q CB -0.192 28.556 28.738 0.015 0.000 0.900 283 Q HN 0.508 nan 8.270 nan 0.000 0.436 284 D N 0.070 120.489 120.400 0.032 0.000 2.149 284 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 284 D C 1.923 178.204 176.300 -0.032 0.000 0.990 284 D CA 1.099 55.117 54.000 0.029 0.000 0.839 284 D CB -0.020 40.850 40.800 0.117 0.000 0.948 284 D HN 0.328 nan 8.370 nan 0.000 0.460 285 M N 0.407 120.015 119.600 0.013 0.000 2.077 285 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 285 M C 2.293 178.602 176.300 0.015 0.000 1.070 285 M CA 1.181 56.521 55.300 0.067 0.000 1.125 285 M CB -1.419 31.242 32.600 0.101 0.000 1.339 285 M HN -0.065 nan 8.290 nan 0.000 0.409 286 T N 0.604 115.147 114.554 -0.019 0.000 2.759 286 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 286 T C 1.820 176.434 174.700 -0.142 0.000 1.042 286 T CA 1.901 63.972 62.100 -0.048 0.000 1.140 286 T CB -0.339 68.508 68.868 -0.036 0.000 0.864 286 T HN 0.420 nan 8.240 nan 0.000 0.455 287 T N 2.299 116.732 114.554 -0.203 0.000 2.737 287 T HA 0.079 4.429 4.350 -0.000 0.000 0.265 287 T C 1.986 176.198 174.700 -0.814 0.000 1.038 287 T CA 0.805 62.672 62.100 -0.389 0.000 1.144 287 T CB -0.431 68.284 68.868 -0.254 0.000 0.866 287 T HN 0.253 nan 8.240 nan 0.000 0.434 288 L N 0.571 121.420 121.223 -0.624 0.000 2.131 288 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 288 L C 2.295 178.880 176.870 -0.475 0.000 1.092 288 L CA 0.549 54.943 54.840 -0.743 0.000 0.759 288 L CB -0.466 40.990 42.059 -1.004 0.000 0.903 288 L HN 0.216 nan 8.230 nan 0.000 0.435 289 L N -0.380 120.724 121.223 -0.199 0.000 2.156 289 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 289 L C 2.806 179.657 176.870 -0.030 0.000 1.095 289 L CA 1.963 56.821 54.840 0.029 0.000 0.770 289 L CB -1.267 40.836 42.059 0.073 0.000 0.914 289 L HN 0.391 nan 8.230 nan 0.000 0.439 290 S N -1.573 114.025 115.700 -0.171 0.000 2.515 290 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 290 S C 1.586 176.241 174.600 0.091 0.000 0.987 290 S CA 0.371 58.524 58.200 -0.077 0.000 0.936 290 S CB -0.505 62.623 63.200 -0.121 0.000 0.766 290 S HN 0.382 nan 8.310 nan 0.000 0.528 291 Y N 2.140 122.486 120.300 0.077 0.000 2.502 291 Y HA 0.376 4.925 4.550 -0.000 0.000 0.295 291 Y C 0.880 176.907 175.900 0.211 0.000 1.193 291 Y CA -1.650 56.531 58.100 0.136 0.000 1.295 291 Y CB -1.633 36.923 38.460 0.160 0.000 1.059 291 Y HN 0.354 nan 8.280 nan 0.000 0.514 292 N N 1.468 120.344 118.700 0.294 0.000 2.454 292 N HA -0.001 4.739 4.740 -0.000 0.000 0.260 292 N C 0.731 176.351 175.510 0.184 0.000 1.218 292 N CA 0.388 53.586 53.050 0.247 0.000 0.904 292 N CB 0.483 39.064 38.487 0.158 0.000 1.065 292 N HN 0.208 nan 8.380 nan 0.000 0.462 293 R N 2.010 122.625 120.500 0.192 0.000 2.521 293 R HA 0.230 4.570 4.340 -0.000 0.000 0.289 293 R C -0.426 175.966 176.300 0.154 0.000 0.936 293 R CA -0.255 55.911 56.100 0.111 0.000 1.089 293 R CB -0.111 30.186 30.300 -0.006 0.000 1.348 293 R HN 0.746 nan 8.270 nan 0.000 0.536 294 N N 0.104 118.918 118.700 0.189 0.000 2.783 294 N HA -0.205 4.535 4.740 -0.000 0.000 0.247 294 N C -1.251 174.394 175.510 0.226 0.000 1.089 294 N CA 0.485 53.629 53.050 0.156 0.000 0.690 294 N CB -0.765 37.787 38.487 0.108 0.000 0.991 294 N HN 0.335 nan 8.380 nan 0.000 0.552 295 W N 2.156 123.521 121.300 0.108 0.000 2.361 295 W HA 0.423 5.083 4.660 -0.000 0.000 0.309 295 W C -0.163 176.468 176.519 0.186 0.000 1.122 295 W CA -0.828 56.600 57.345 0.139 0.000 1.208 295 W CB 0.598 30.155 29.460 0.163 0.000 1.246 295 W HN -0.030 nan 8.180 nan 0.000 0.490 296 R N 5.107 125.390 120.500 -0.361 0.000 2.514 296 R HA 0.427 4.767 4.340 -0.000 0.000 0.301 296 R C 0.140 176.044 176.300 -0.659 0.000 0.962 296 R CA -0.822 55.029 56.100 -0.415 0.000 0.882 296 R CB 1.972 32.106 30.300 -0.276 0.000 1.143 296 R HN 0.444 nan 8.270 nan 0.000 0.452 297 V N 1.165 120.803 119.914 -0.461 0.000 2.599 297 V HA 0.040 4.160 4.120 -0.000 0.000 0.245 297 V C 0.783 176.898 176.094 0.035 0.000 1.046 297 V CA 1.434 63.557 62.300 -0.294 0.000 1.065 297 V CB 0.223 31.997 31.823 -0.082 0.000 0.703 297 V HN 0.863 nan 8.190 nan 0.000 0.464 298 A N -0.321 122.595 122.820 0.160 0.000 2.394 298 A HA 0.752 5.072 4.320 -0.000 0.000 0.333 298 A C 0.505 178.321 177.584 0.388 0.000 1.397 298 A CA 0.328 52.577 52.037 0.353 0.000 0.884 298 A CB 0.802 20.159 19.000 0.594 0.000 1.147 298 A HN 0.365 nan 8.150 nan 0.000 0.505 299 A N 2.209 125.215 122.820 0.309 0.000 2.431 299 A HA 0.520 4.840 4.320 -0.000 0.000 0.239 299 A C 0.803 178.704 177.584 0.529 0.000 1.230 299 A CA -0.137 52.148 52.037 0.414 0.000 0.928 299 A CB -0.310 18.832 19.000 0.237 0.000 1.006 299 A HN 1.383 nan 8.150 nan 0.000 0.520 300 L N -1.034 120.354 121.223 0.275 0.000 3.895 300 L HA -0.304 4.036 4.340 -0.000 0.000 0.511 300 L C 1.777 178.758 176.870 0.186 0.000 1.222 300 L CA 0.314 55.199 54.840 0.076 0.000 0.739 300 L CB -1.563 40.389 42.059 -0.179 0.000 1.425 300 L HN 0.513 nan 8.230 nan 0.000 0.817 301 L N -0.172 121.117 121.223 0.109 0.000 2.127 301 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 301 L C 2.661 179.515 176.870 -0.027 0.000 1.089 301 L CA 2.884 57.753 54.840 0.048 0.000 0.757 301 L CB -1.462 nan 42.059 nan 0.000 0.899 301 L HN 0.800 nan 8.230 nan 0.000 0.434 302 S N -2.528 113.150 115.700 -0.037 0.000 2.481 302 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 302 S C 1.815 176.384 174.600 -0.050 0.000 0.996 302 S CA 1.410 59.575 58.200 -0.059 0.000 0.942 302 S CB -0.678 62.469 63.200 -0.087 0.000 0.768 302 S HN 0.734 nan 8.310 nan 0.000 0.520 303 C N 0.999 120.288 119.300 -0.020 0.000 2.778 303 C HA 0.299 4.759 4.460 -0.000 0.000 0.294 303 C C 2.487 177.379 174.990 -0.164 0.000 1.331 303 C CA -0.024 59.004 59.018 0.015 0.000 1.741 303 C CB -1.288 26.527 27.740 0.125 0.000 2.106 303 C HN 0.695 nan 8.230 nan 0.000 0.603 304 T N 1.573 115.887 114.554 -0.398 0.000 2.760 304 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 304 T C 1.754 176.257 174.700 -0.329 0.000 1.047 304 T CA 2.540 64.201 62.100 -0.732 0.000 1.139 304 T CB -0.097 68.555 68.868 -0.359 0.000 0.855 304 T HN 0.684 nan 8.240 nan 0.000 0.471 305 S N -0.569 115.068 115.700 -0.106 0.000 2.554 305 S HA 0.192 4.662 4.470 -0.000 0.000 0.226 305 S C 0.496 175.133 174.600 0.061 0.000 0.980 305 S CA -0.731 57.474 58.200 0.008 0.000 0.939 305 S CB -0.335 62.851 63.200 -0.023 0.000 0.832 305 S HN 0.641 nan 8.310 nan 0.000 0.486 306 H N 3.414 122.485 119.070 0.002 0.000 2.815 306 H HA 0.150 4.706 4.556 -0.000 0.000 0.350 306 H C 1.409 176.778 175.328 0.068 0.000 1.080 306 H CA 0.828 56.898 56.048 0.036 0.000 1.433 306 H CB 1.117 30.916 29.762 0.063 0.000 1.432 306 H HN 0.444 nan 8.280 nan 0.000 0.592 307 K N 2.962 123.383 120.400 0.037 0.000 2.211 307 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 307 K C 0.002 176.724 176.600 0.203 0.000 1.047 307 K CA 1.774 58.120 56.287 0.097 0.000 0.935 307 K CB 0.304 32.792 32.500 -0.020 0.000 0.728 307 K HN 0.446 nan 8.250 nan 0.000 0.452 308 D N 0.131 120.774 120.400 0.405 0.000 2.463 308 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 308 D C -0.745 175.521 176.300 -0.056 0.000 1.174 308 D CA -0.387 53.671 54.000 0.096 0.000 0.829 308 D CB -0.090 40.709 40.800 -0.003 0.000 0.993 308 D HN 0.151 nan 8.370 nan 0.000 0.497 309 Y N 3.709 123.953 120.300 -0.094 0.000 2.729 309 Y HA 0.008 4.558 4.550 -0.000 0.000 0.331 309 Y C -1.203 174.483 175.900 -0.356 0.000 1.208 309 Y CA -1.301 56.631 58.100 -0.281 0.000 1.521 309 Y CB 0.960 39.227 38.460 -0.320 0.000 1.233 309 Y HN -0.030 nan 8.280 nan 0.000 0.539 310 P HA -0.105 nan 4.420 nan 0.000 0.227 310 P C 0.353 177.296 177.300 -0.595 0.000 1.161 310 P CA 1.106 63.739 63.100 -0.777 0.000 0.788 310 P CB 0.128 31.311 31.700 -0.863 0.000 0.822 311 F N -1.081 118.410 119.950 -0.766 0.000 2.664 311 F HA 0.221 4.748 4.527 -0.000 0.000 0.301 311 F C 1.955 177.751 175.800 -0.006 0.000 1.126 311 F CA -0.449 57.335 58.000 -0.360 0.000 1.373 311 F CB -1.511 37.294 39.000 -0.325 0.000 1.042 311 F HN 0.090 nan 8.300 nan 0.000 0.535 312 H N -1.505 117.709 119.070 0.240 0.000 2.465 312 H HA 0.031 4.587 4.556 -0.000 0.000 0.289 312 H C 0.999 176.415 175.328 0.147 0.000 1.022 312 H CA 0.406 56.601 56.048 0.245 0.000 1.340 312 H CB 0.460 30.355 29.762 0.221 0.000 1.437 312 H HN -0.013 nan 8.280 nan 0.000 0.539 313 E N 0.406 120.730 120.200 0.206 0.000 2.345 313 E HA -0.034 4.315 4.350 -0.000 0.000 0.259 313 E C 1.172 177.872 176.600 0.167 0.000 1.117 313 E CA -0.168 56.306 56.400 0.124 0.000 0.913 313 E CB 1.716 31.414 29.700 -0.003 0.000 1.057 313 E HN 0.513 nan 8.360 nan 0.000 0.432 314 E N 0.057 120.372 120.200 0.192 0.000 2.058 314 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 314 E C 0.552 177.366 176.600 0.356 0.000 0.997 314 E CA 1.492 58.056 56.400 0.272 0.000 0.801 314 E CB 0.075 29.976 29.700 0.335 0.000 0.746 314 E HN 0.479 nan 8.360 nan 0.000 0.450 315 F N 0.000 120.016 119.950 0.110 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.059 58.000 0.099 0.000 1.383 315 F CB 0.000 39.006 39.000 0.010 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574