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 1c91_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQGPTSVAYV EVNNNSMLNV GKYTLADGGG NAFDVAVIFA ANINYDTGTK DATA SEQUENCE TAYLHFNENV QRVLDNAVTQ IRPLQQQGIK VLLSVLGNHQ GAGFANFPSQ DATA SEQUENCE QAASAFAKQL SDAVAKYGLD GVDFDDDYAE YGNNGTAQPN DSSFVHLVTA DATA SEQUENCE LRANMPDKII SLYNIGPAAS RLSYGGVDVS DKFDYAWNPY YGTWQVPGIA DATA SEQUENCE LPKAQLSPAA VEIGRTSRST VADLARRTVD EGYGVYLTYN LDGGDRTADV DATA SEQUENCE SAFTRELYGS EAVRT 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.577 176.600 -0.039 0.000 0.988 6 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 6 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 7 Q N 1.089 120.904 119.800 0.024 0.000 2.263 7 Q HA 0.599 4.939 4.340 -0.000 0.000 0.262 7 Q C -1.012 175.128 176.000 0.234 0.000 0.984 7 Q CA -0.658 55.204 55.803 0.098 0.000 0.813 7 Q CB 2.330 31.112 28.738 0.074 0.000 1.299 7 Q HN 0.930 nan 8.270 nan 0.000 0.428 8 G N 2.261 111.225 108.800 0.273 0.000 2.341 8 G HA2 0.227 4.186 3.960 -0.000 0.000 0.293 8 G HA3 0.227 4.186 3.960 -0.000 0.000 0.293 8 G C -3.132 171.969 174.900 0.335 0.000 1.298 8 G CA -0.942 44.350 45.100 0.320 0.000 0.868 8 G HN 0.347 nan 8.290 nan 0.000 0.540 9 P HA 0.324 nan 4.420 nan 0.000 0.269 9 P C 0.093 177.569 177.300 0.293 0.000 1.217 9 P CA 0.176 63.405 63.100 0.215 0.000 0.783 9 P CB 0.379 32.159 31.700 0.133 0.000 0.898 10 T N 1.574 116.257 114.554 0.215 0.000 2.779 10 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 10 T C 0.194 174.964 174.700 0.116 0.000 0.938 10 T CA -0.247 61.949 62.100 0.161 0.000 1.119 10 T CB -0.276 68.638 68.868 0.075 0.000 0.891 10 T HN 0.388 nan 8.240 nan 0.000 0.526 11 S N 2.674 118.483 115.700 0.182 0.000 2.480 11 S HA 0.692 5.162 4.470 -0.000 0.000 0.286 11 S C -0.311 174.346 174.600 0.097 0.000 1.180 11 S CA -0.855 57.450 58.200 0.174 0.000 1.075 11 S CB 1.119 64.525 63.200 0.343 0.000 0.996 11 S HN 0.413 nan 8.310 nan 0.000 0.487 12 V N 1.414 121.277 119.914 -0.084 0.000 2.680 12 V HA 0.872 4.992 4.120 -0.000 0.000 0.309 12 V C -0.090 175.811 176.094 -0.321 0.000 1.052 12 V CA -0.809 61.324 62.300 -0.279 0.000 0.908 12 V CB 1.625 33.018 31.823 -0.717 0.000 1.001 12 V HN 1.202 nan 8.190 nan 0.000 0.431 13 A N 3.569 126.160 122.820 -0.382 0.000 2.353 13 A HA 0.787 5.107 4.320 -0.000 0.000 0.299 13 A C -1.383 176.004 177.584 -0.328 0.000 1.089 13 A CA -0.433 51.282 52.037 -0.537 0.000 0.736 13 A CB 0.731 19.087 19.000 -1.073 0.000 1.195 13 A HN 0.747 nan 8.150 nan 0.000 0.447 14 Y N 1.236 121.250 120.300 -0.477 0.000 2.310 14 Y HA 0.500 5.050 4.550 -0.000 0.000 0.326 14 Y C 0.166 175.945 175.900 -0.200 0.000 1.151 14 Y CA -0.368 57.567 58.100 -0.275 0.000 1.195 14 Y CB 1.981 40.291 38.460 -0.250 0.000 1.210 14 Y HN 0.401 nan 8.280 nan 0.000 0.483 15 V N 3.497 123.436 119.914 0.041 0.000 2.483 15 V HA 0.169 4.289 4.120 -0.000 0.000 0.297 15 V C -0.796 175.378 176.094 0.132 0.000 1.027 15 V CA -1.158 61.160 62.300 0.030 0.000 0.855 15 V CB 1.597 33.407 31.823 -0.022 0.000 0.995 15 V HN 0.726 nan 8.190 nan 0.000 0.424 16 E N 2.890 123.175 120.200 0.142 0.000 1.944 16 E HA 0.074 4.423 4.350 -0.000 0.000 0.272 16 E C 1.147 177.821 176.600 0.123 0.000 1.195 16 E CA -0.217 56.318 56.400 0.225 0.000 0.926 16 E CB 1.090 30.911 29.700 0.202 0.000 1.051 16 E HN 0.724 nan 8.360 nan 0.000 0.404 17 V N 0.865 120.836 119.914 0.095 0.000 3.186 17 V HA -0.242 3.878 4.120 -0.000 0.000 0.270 17 V C 1.313 177.421 176.094 0.023 0.000 1.149 17 V CA 1.126 63.444 62.300 0.030 0.000 1.160 17 V CB -0.407 31.406 31.823 -0.017 0.000 0.758 17 V HN 0.501 nan 8.190 nan 0.000 0.516 18 N N 2.366 121.094 118.700 0.046 0.000 2.142 18 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 18 N C 1.483 177.011 175.510 0.030 0.000 1.023 18 N CA 1.955 55.025 53.050 0.034 0.000 0.852 18 N CB -0.295 38.222 38.487 0.049 0.000 0.998 18 N HN 0.736 nan 8.380 nan 0.000 0.424 19 N N -0.251 118.473 118.700 0.040 0.000 2.332 19 N HA 0.062 4.802 4.740 -0.000 0.000 0.190 19 N C -0.358 175.168 175.510 0.027 0.000 1.117 19 N CA 0.037 53.107 53.050 0.032 0.000 0.883 19 N CB 0.390 38.900 38.487 0.038 0.000 1.089 19 N HN 0.197 nan 8.380 nan 0.000 0.480 20 N N -0.278 118.439 118.700 0.029 0.000 2.381 20 N HA 0.238 4.978 4.740 -0.000 0.000 0.294 20 N C -1.117 174.400 175.510 0.012 0.000 1.216 20 N CA -0.534 52.529 53.050 0.022 0.000 0.803 20 N CB 2.031 40.532 38.487 0.024 0.000 1.372 20 N HN -0.173 nan 8.380 nan 0.000 0.500 21 S N 0.753 116.459 115.700 0.009 0.000 2.525 21 S HA 0.195 4.664 4.470 -0.000 0.000 0.278 21 S C 1.149 175.746 174.600 -0.005 0.000 1.234 21 S CA -0.575 57.625 58.200 0.000 0.000 1.058 21 S CB 0.388 63.590 63.200 0.003 0.000 0.983 21 S HN 0.462 nan 8.310 nan 0.000 0.495 22 M N 4.322 123.912 119.600 -0.017 0.000 2.213 22 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 22 M C 1.453 177.746 176.300 -0.012 0.000 1.062 22 M CA 1.119 56.403 55.300 -0.027 0.000 1.105 22 M CB -1.141 31.436 32.600 -0.038 0.000 1.385 22 M HN 0.606 nan 8.290 nan 0.000 0.417 23 L N 0.463 121.685 121.223 -0.002 0.000 2.265 23 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 23 L C 1.968 178.854 176.870 0.027 0.000 1.117 23 L CA 1.278 56.123 54.840 0.008 0.000 0.782 23 L CB -1.821 40.239 42.059 0.001 0.000 0.914 23 L HN 0.362 nan 8.230 nan 0.000 0.441 24 N N 0.076 118.799 118.700 0.038 0.000 2.205 24 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 24 N C 1.960 177.586 175.510 0.193 0.000 1.015 24 N CA 1.145 54.251 53.050 0.093 0.000 0.862 24 N CB -0.178 38.376 38.487 0.112 0.000 0.986 24 N HN 0.220 nan 8.380 nan 0.000 0.429 25 V N 0.517 120.497 119.914 0.110 0.000 2.407 25 V HA -0.140 3.979 4.120 -0.000 0.000 0.248 25 V C 2.303 178.586 176.094 0.315 0.000 1.055 25 V CA 1.958 64.340 62.300 0.138 0.000 1.049 25 V CB -1.038 30.751 31.823 -0.056 0.000 0.662 25 V HN 0.348 nan 8.190 nan 0.000 0.455 26 G N -0.986 107.915 108.800 0.168 0.000 2.920 26 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 26 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 26 G C 1.482 176.429 174.900 0.078 0.000 1.159 26 G CA -0.054 45.126 45.100 0.134 0.000 0.784 26 G HN 0.451 nan 8.290 nan 0.000 0.535 27 K N -0.581 119.833 120.400 0.023 0.000 2.288 27 K HA 0.043 4.363 4.320 -0.000 0.000 0.201 27 K C -0.344 176.051 176.600 -0.343 0.000 1.048 27 K CA 0.315 56.472 56.287 -0.218 0.000 0.956 27 K CB 0.009 32.253 32.500 -0.427 0.000 0.746 27 K HN 0.415 nan 8.250 nan 0.000 0.461 28 Y N 0.903 121.266 120.300 0.105 0.000 2.341 28 Y HA 0.141 4.691 4.550 -0.000 0.000 0.340 28 Y C 0.619 176.511 175.900 -0.012 0.000 0.997 28 Y CA -0.684 57.444 58.100 0.045 0.000 1.149 28 Y CB 1.370 39.869 38.460 0.065 0.000 1.171 28 Y HN -0.075 nan 8.280 nan 0.000 0.494 29 T N 0.410 115.010 114.554 0.077 0.000 2.864 29 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 29 T C -0.856 173.831 174.700 -0.021 0.000 1.082 29 T CA -1.151 60.954 62.100 0.008 0.000 1.009 29 T CB 1.090 69.953 68.868 -0.009 0.000 1.234 29 T HN 0.440 nan 8.240 nan 0.000 0.526 30 L N 1.748 122.942 121.223 -0.049 0.000 2.305 30 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 30 L C 1.898 178.747 176.870 -0.035 0.000 1.085 30 L CA -0.864 53.946 54.840 -0.050 0.000 0.813 30 L CB 1.006 43.025 42.059 -0.066 0.000 1.157 30 L HN 1.056 nan 8.230 nan 0.000 0.436 31 A N 2.355 125.157 122.820 -0.030 0.000 1.908 31 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 31 A C 0.972 178.543 177.584 -0.022 0.000 1.181 31 A CA 1.310 53.333 52.037 -0.024 0.000 0.627 31 A CB -0.205 18.781 19.000 -0.023 0.000 0.818 31 A HN 0.799 nan 8.150 nan 0.000 0.445 32 D N -1.642 118.745 120.400 -0.022 0.000 2.396 32 D HA 0.419 5.059 4.640 -0.000 0.000 0.225 32 D C 0.893 177.178 176.300 -0.025 0.000 1.121 32 D CA 0.829 54.818 54.000 -0.019 0.000 0.853 32 D CB 0.681 41.474 40.800 -0.013 0.000 1.043 32 D HN 0.465 nan 8.370 nan 0.000 0.500 33 G N 2.614 111.398 108.800 -0.025 0.000 2.284 33 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 33 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 33 G C 1.046 175.924 174.900 -0.036 0.000 1.009 33 G CA 0.200 45.282 45.100 -0.031 0.000 0.625 33 G HN 1.270 nan 8.290 nan 0.000 0.501 34 G N -0.007 108.770 108.800 -0.038 0.000 2.168 34 G HA2 0.171 4.131 3.960 -0.000 0.000 0.263 34 G HA3 0.171 4.131 3.960 -0.000 0.000 0.263 34 G C 1.507 176.379 174.900 -0.046 0.000 0.977 34 G CA 1.143 46.222 45.100 -0.036 0.000 0.659 34 G HN 2.149 nan 8.290 nan 0.000 0.533 35 G N -0.485 108.272 108.800 -0.072 0.000 2.636 35 G HA2 0.411 4.371 3.960 -0.000 0.000 0.246 35 G HA3 0.411 4.371 3.960 -0.000 0.000 0.246 35 G C 0.147 174.987 174.900 -0.100 0.000 1.216 35 G CA -0.003 45.036 45.100 -0.101 0.000 0.854 35 G HN 0.584 nan 8.290 nan 0.000 0.572 36 N N -0.072 118.574 118.700 -0.090 0.000 2.513 36 N HA 0.326 5.066 4.740 -0.000 0.000 0.268 36 N C 1.220 176.671 175.510 -0.098 0.000 1.180 36 N CA 0.154 53.180 53.050 -0.040 0.000 0.948 36 N CB 1.374 39.872 38.487 0.019 0.000 1.083 36 N HN 0.527 nan 8.380 nan 0.000 0.455 37 A N 2.623 125.396 122.820 -0.078 0.000 2.016 37 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 37 A C -0.122 177.291 177.584 -0.285 0.000 1.162 37 A CA 0.932 52.832 52.037 -0.229 0.000 0.662 37 A CB -0.052 18.698 19.000 -0.416 0.000 0.812 37 A HN 0.551 nan 8.150 nan 0.000 0.450 38 F N -0.419 119.631 119.950 0.166 0.000 2.493 38 F HA 0.381 4.908 4.527 -0.000 0.000 0.329 38 F C 0.323 176.165 175.800 0.069 0.000 1.126 38 F CA -1.330 56.752 58.000 0.135 0.000 0.937 38 F CB 1.714 40.778 39.000 0.107 0.000 1.146 38 F HN 0.011 nan 8.300 nan 0.000 0.442 39 D N 1.358 121.899 120.400 0.235 0.000 2.277 39 D HA 0.102 4.742 4.640 -0.000 0.000 0.209 39 D C 0.143 176.507 176.300 0.107 0.000 0.970 39 D CA 1.132 55.212 54.000 0.133 0.000 0.874 39 D CB 0.806 41.671 40.800 0.108 0.000 0.982 39 D HN 0.102 nan 8.370 nan 0.000 0.504 40 V N 0.633 120.592 119.914 0.075 0.000 2.656 40 V HA 0.681 4.800 4.120 -0.000 0.000 0.307 40 V C -0.562 175.503 176.094 -0.048 0.000 1.051 40 V CA -1.082 61.229 62.300 0.019 0.000 0.893 40 V CB 2.001 33.812 31.823 -0.020 0.000 0.999 40 V HN 0.076 nan 8.190 nan 0.000 0.426 41 A N 3.791 126.574 122.820 -0.060 0.000 2.331 41 A HA 0.875 5.195 4.320 -0.000 0.000 0.320 41 A C -1.017 176.472 177.584 -0.158 0.000 1.138 41 A CA -0.559 51.401 52.037 -0.129 0.000 0.790 41 A CB 1.652 20.604 19.000 -0.080 0.000 1.206 41 A HN 0.695 nan 8.150 nan 0.000 0.470 42 V N 4.179 123.933 119.914 -0.267 0.000 2.378 42 V HA 0.274 4.394 4.120 -0.000 0.000 0.288 42 V C -0.106 175.850 176.094 -0.230 0.000 1.016 42 V CA -0.245 61.848 62.300 -0.345 0.000 0.840 42 V CB 1.325 32.634 31.823 -0.857 0.000 0.994 42 V HN 0.771 nan 8.190 nan 0.000 0.431 43 I N 5.539 126.024 120.570 -0.142 0.000 2.494 43 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 43 I C -0.442 175.669 176.117 -0.010 0.000 1.106 43 I CA 0.414 61.663 61.300 -0.084 0.000 1.369 43 I CB -0.029 37.885 38.000 -0.142 0.000 1.410 43 I HN 0.494 nan 8.210 nan 0.000 0.523 44 F N 7.353 127.257 119.950 -0.077 0.000 2.347 44 F HA 0.720 5.247 4.527 -0.000 0.000 0.366 44 F C 0.060 175.876 175.800 0.027 0.000 1.107 44 F CA -0.340 57.670 58.000 0.016 0.000 1.058 44 F CB 0.736 39.830 39.000 0.156 0.000 1.236 44 F HN 0.495 nan 8.300 nan 0.000 0.456 45 A N 3.711 126.310 122.820 -0.369 0.000 2.605 45 A HA 0.818 5.138 4.320 -0.000 0.000 0.294 45 A C -1.352 176.101 177.584 -0.218 0.000 1.062 45 A CA -0.349 51.427 52.037 -0.434 0.000 0.682 45 A CB 0.523 18.933 19.000 -0.983 0.000 1.278 45 A HN 1.058 nan 8.150 nan 0.000 0.410 46 A N 0.700 123.460 122.820 -0.100 0.000 2.249 46 A HA 0.752 5.072 4.320 -0.000 0.000 0.281 46 A C 0.156 177.818 177.584 0.130 0.000 1.127 46 A CA -0.132 51.962 52.037 0.095 0.000 0.833 46 A CB 0.169 19.315 19.000 0.242 0.000 1.140 46 A HN 0.918 nan 8.150 nan 0.000 0.502 47 N N -1.873 116.960 118.700 0.222 0.000 2.321 47 N HA 0.516 5.255 4.740 -0.000 0.000 0.290 47 N C -1.273 174.385 175.510 0.247 0.000 1.212 47 N CA -0.536 52.631 53.050 0.195 0.000 0.767 47 N CB 2.288 40.876 38.487 0.168 0.000 1.494 47 N HN 0.612 nan 8.380 nan 0.000 0.479 48 I N 1.515 122.159 120.570 0.124 0.000 2.337 48 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 48 I C -1.057 174.931 176.117 -0.214 0.000 1.041 48 I CA -0.272 61.026 61.300 -0.003 0.000 1.199 48 I CB -0.083 37.735 38.000 -0.303 0.000 1.370 48 I HN 0.493 nan 8.210 nan 0.000 0.470 49 N N 5.452 123.935 118.700 -0.363 0.000 2.476 49 N HA 0.397 5.137 4.740 -0.000 0.000 0.276 49 N C -1.691 173.582 175.510 -0.396 0.000 1.204 49 N CA -0.177 52.562 53.050 -0.518 0.000 0.974 49 N CB 0.825 38.730 38.487 -0.970 0.000 1.204 49 N HN 0.504 nan 8.380 nan 0.000 0.543 50 Y N -0.032 120.102 120.300 -0.277 0.000 2.346 50 Y HA 0.233 4.783 4.550 -0.000 0.000 0.332 50 Y C -1.137 174.855 175.900 0.154 0.000 0.985 50 Y CA -0.924 57.141 58.100 -0.058 0.000 1.112 50 Y CB 1.085 39.470 38.460 -0.126 0.000 1.170 50 Y HN 0.423 nan 8.280 nan 0.000 0.447 51 D N 4.351 124.621 120.400 -0.217 0.000 2.365 51 D HA 0.094 4.734 4.640 -0.000 0.000 0.237 51 D C 0.552 176.479 176.300 -0.621 0.000 1.190 51 D CA 0.299 54.150 54.000 -0.248 0.000 0.867 51 D CB 1.515 42.197 40.800 -0.197 0.000 1.050 51 D HN 0.819 nan 8.370 nan 0.000 0.491 52 T N 2.387 116.738 114.554 -0.337 0.000 2.788 52 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 52 T C 1.823 176.436 174.700 -0.145 0.000 1.044 52 T CA 1.176 63.166 62.100 -0.184 0.000 1.139 52 T CB -0.098 68.787 68.868 0.028 0.000 0.867 52 T HN 0.570 nan 8.240 nan 0.000 0.454 53 G N 1.849 110.572 108.800 -0.127 0.000 2.480 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 53 G C 1.761 176.605 174.900 -0.092 0.000 1.200 53 G CA 1.671 46.718 45.100 -0.088 0.000 0.782 53 G HN 0.616 nan 8.290 nan 0.000 0.554 54 T N -2.077 112.399 114.554 -0.130 0.000 3.129 54 T HA 0.227 4.577 4.350 -0.000 0.000 0.251 54 T C 0.930 175.567 174.700 -0.105 0.000 1.117 54 T CA 0.583 62.625 62.100 -0.097 0.000 1.034 54 T CB -0.150 68.663 68.868 -0.092 0.000 0.968 54 T HN 0.410 nan 8.240 nan 0.000 0.526 55 K N 1.298 121.573 120.400 -0.208 0.000 3.257 55 K HA -0.123 4.197 4.320 -0.000 0.000 0.270 55 K C -0.861 175.670 176.600 -0.115 0.000 0.984 55 K CA 0.583 56.757 56.287 -0.189 0.000 0.739 55 K CB -2.255 30.285 32.500 0.067 0.000 1.351 55 K HN 0.498 nan 8.250 nan 0.000 0.463 56 T N 0.024 114.406 114.554 -0.287 0.000 2.928 56 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 56 T C -0.272 174.468 174.700 0.065 0.000 1.000 56 T CA -0.352 61.744 62.100 -0.006 0.000 0.989 56 T CB 1.738 70.635 68.868 0.048 0.000 1.005 56 T HN 0.358 nan 8.240 nan 0.000 0.442 57 A N 2.946 125.902 122.820 0.226 0.000 2.351 57 A HA 0.787 5.107 4.320 -0.000 0.000 0.257 57 A C -0.815 177.004 177.584 0.392 0.000 1.087 57 A CA -0.312 51.838 52.037 0.188 0.000 0.798 57 A CB -0.010 18.908 19.000 -0.137 0.000 1.033 57 A HN 0.943 nan 8.150 nan 0.000 0.488 58 Y N -0.746 119.710 120.300 0.260 0.000 2.581 58 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 58 Y C -1.163 175.044 175.900 0.512 0.000 1.108 58 Y CA -1.753 56.591 58.100 0.406 0.000 1.033 58 Y CB 0.562 39.130 38.460 0.180 0.000 1.318 58 Y HN 0.608 nan 8.280 nan 0.000 0.459 59 L N 4.236 125.766 121.223 0.512 0.000 2.416 59 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 59 L C -0.484 176.426 176.870 0.066 0.000 1.161 59 L CA 0.447 55.442 54.840 0.259 0.000 0.845 59 L CB 0.114 42.155 42.059 -0.030 0.000 1.119 59 L HN 0.918 nan 8.230 nan 0.000 0.464 60 H N 4.531 123.538 119.070 -0.106 0.000 2.806 60 H HA 0.413 4.968 4.556 -0.000 0.000 0.367 60 H C -1.761 173.577 175.328 0.017 0.000 1.136 60 H CA -0.776 55.183 56.048 -0.148 0.000 1.178 60 H CB 1.254 30.975 29.762 -0.069 0.000 1.718 60 H HN 0.439 nan 8.280 nan 0.000 0.540 61 F N 3.321 122.905 119.950 -0.610 0.000 2.482 61 F HA 0.176 4.702 4.527 -0.000 0.000 0.331 61 F C 0.546 175.954 175.800 -0.654 0.000 1.115 61 F CA -1.263 56.452 58.000 -0.475 0.000 0.955 61 F CB 1.194 40.036 39.000 -0.263 0.000 1.136 61 F HN 0.581 nan 8.300 nan 0.000 0.452 62 N N 0.791 119.371 118.700 -0.200 0.000 2.327 62 N HA 0.087 4.827 4.740 -0.000 0.000 0.257 62 N C 0.728 176.219 175.510 -0.032 0.000 1.281 62 N CA -0.320 52.671 53.050 -0.098 0.000 0.942 62 N CB 0.374 38.856 38.487 -0.009 0.000 1.199 62 N HN 0.642 nan 8.380 nan 0.000 0.532 63 E N -0.701 119.503 120.200 0.007 0.000 2.086 63 E HA -0.253 4.096 4.350 -0.000 0.000 0.200 63 E C 1.103 177.696 176.600 -0.012 0.000 1.012 63 E CA 1.546 57.952 56.400 0.010 0.000 0.812 63 E CB -0.113 29.599 29.700 0.019 0.000 0.743 63 E HN 0.516 nan 8.360 nan 0.000 0.453 64 N N 0.114 118.801 118.700 -0.021 0.000 2.106 64 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 64 N C 2.024 177.488 175.510 -0.078 0.000 1.029 64 N CA 0.996 54.025 53.050 -0.036 0.000 0.848 64 N CB -0.349 38.124 38.487 -0.022 0.000 1.007 64 N HN 0.035 nan 8.380 nan 0.000 0.423 65 V N 1.716 121.568 119.914 -0.104 0.000 2.295 65 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 65 V C 2.644 178.577 176.094 -0.268 0.000 1.049 65 V CA 1.602 63.779 62.300 -0.206 0.000 1.024 65 V CB -0.625 31.063 31.823 -0.225 0.000 0.648 65 V HN 0.223 nan 8.190 nan 0.000 0.447 66 Q N 0.554 120.271 119.800 -0.139 0.000 2.077 66 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 66 Q C 2.280 178.215 176.000 -0.108 0.000 0.989 66 Q CA 2.346 58.099 55.803 -0.082 0.000 0.853 66 Q CB -0.450 28.316 28.738 0.046 0.000 0.907 66 Q HN 0.532 nan 8.270 nan 0.000 0.418 67 R N -0.738 119.720 120.500 -0.070 0.000 2.091 67 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 67 R C 2.221 178.476 176.300 -0.076 0.000 1.136 67 R CA 1.662 57.732 56.100 -0.050 0.000 0.959 67 R CB -0.594 29.688 30.300 -0.030 0.000 0.856 67 R HN 0.366 nan 8.270 nan 0.000 0.437 68 V N -0.320 119.524 119.914 -0.117 0.000 2.667 68 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 68 V C 1.715 177.713 176.094 -0.159 0.000 1.065 68 V CA 1.285 63.514 62.300 -0.117 0.000 1.083 68 V CB -0.189 31.566 31.823 -0.114 0.000 0.692 68 V HN 0.239 nan 8.190 nan 0.000 0.468 69 L N 0.799 121.848 121.223 -0.290 0.000 2.109 69 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 69 L C 2.291 179.075 176.870 -0.142 0.000 1.086 69 L CA 2.061 56.619 54.840 -0.471 0.000 0.760 69 L CB -1.153 40.250 42.059 -1.093 0.000 0.910 69 L HN 0.354 nan 8.230 nan 0.000 0.437 70 D N -0.390 119.979 120.400 -0.052 0.000 2.178 70 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 70 D C 0.870 177.214 176.300 0.073 0.000 0.980 70 D CA 0.933 54.991 54.000 0.096 0.000 0.842 70 D CB -0.101 40.736 40.800 0.063 0.000 0.948 70 D HN 0.345 nan 8.370 nan 0.000 0.472 71 N N 0.630 119.342 118.700 0.020 0.000 2.558 71 N HA 0.208 4.948 4.740 -0.000 0.000 0.281 71 N C 0.960 176.479 175.510 0.014 0.000 1.219 71 N CA -0.063 52.997 53.050 0.017 0.000 0.942 71 N CB 1.062 39.549 38.487 0.000 0.000 1.241 71 N HN 0.001 nan 8.380 nan 0.000 0.511 72 A N 0.563 123.408 122.820 0.041 0.000 1.948 72 A HA -0.176 4.143 4.320 -0.000 0.000 0.220 72 A C 2.253 179.853 177.584 0.025 0.000 1.177 72 A CA 1.859 53.919 52.037 0.039 0.000 0.636 72 A CB -0.680 18.376 19.000 0.094 0.000 0.815 72 A HN 0.275 nan 8.150 nan 0.000 0.449 73 V N -2.031 117.899 119.914 0.028 0.000 2.720 73 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 73 V C 1.978 178.079 176.094 0.011 0.000 1.082 73 V CA 2.439 64.750 62.300 0.018 0.000 1.101 73 V CB -1.719 30.115 31.823 0.017 0.000 0.693 73 V HN 0.690 nan 8.190 nan 0.000 0.479 74 T N -4.533 110.026 114.554 0.008 0.000 2.969 74 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 74 T C 1.731 176.430 174.700 -0.002 0.000 1.021 74 T CA 0.126 62.227 62.100 0.003 0.000 1.003 74 T CB 0.282 69.151 68.868 0.002 0.000 1.040 74 T HN 0.415 nan 8.240 nan 0.000 0.492 75 Q N 0.528 120.323 119.800 -0.007 0.000 2.324 75 Q HA 0.438 4.777 4.340 -0.000 0.000 0.207 75 Q C 2.053 178.042 176.000 -0.017 0.000 0.928 75 Q CA 0.669 56.462 55.803 -0.016 0.000 0.890 75 Q CB 0.376 29.096 28.738 -0.031 0.000 1.001 75 Q HN 0.532 nan 8.270 nan 0.000 0.517 76 I N -0.350 120.212 120.570 -0.013 0.000 3.136 76 I HA 0.023 4.193 4.170 -0.000 0.000 0.262 76 I C 2.464 178.583 176.117 0.003 0.000 1.132 76 I CA -0.116 61.178 61.300 -0.011 0.000 1.450 76 I CB -0.183 37.809 38.000 -0.013 0.000 1.315 76 I HN 0.010 nan 8.210 nan 0.000 0.460 77 R N 2.200 122.706 120.500 0.009 0.000 2.133 77 R HA -0.198 4.142 4.340 -0.000 0.000 0.245 77 R C -0.552 175.755 176.300 0.011 0.000 1.137 77 R CA 2.550 58.657 56.100 0.012 0.000 0.947 77 R CB -1.626 28.683 30.300 0.014 0.000 0.865 77 R HN 0.219 nan 8.270 nan 0.000 0.437 78 P HA -0.146 nan 4.420 nan 0.000 0.218 78 P C 1.569 178.877 177.300 0.013 0.000 1.149 78 P CA 0.886 63.991 63.100 0.009 0.000 0.817 78 P CB -0.152 31.551 31.700 0.005 0.000 0.785 79 L N 0.025 121.257 121.223 0.014 0.000 2.083 79 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 79 L C 2.760 179.646 176.870 0.026 0.000 1.083 79 L CA 1.843 56.697 54.840 0.022 0.000 0.752 79 L CB -1.634 40.435 42.059 0.016 0.000 0.899 79 L HN -0.032 nan 8.230 nan 0.000 0.433 80 Q N -1.480 118.333 119.800 0.021 0.000 2.123 80 Q HA -0.200 4.140 4.340 -0.000 0.000 0.199 80 Q C 2.139 178.152 176.000 0.022 0.000 0.966 80 Q CA 1.166 56.983 55.803 0.024 0.000 0.845 80 Q CB -0.061 28.690 28.738 0.021 0.000 0.907 80 Q HN 0.580 nan 8.270 nan 0.000 0.439 81 Q N 0.656 120.466 119.800 0.018 0.000 2.170 81 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 81 Q C 1.717 177.726 176.000 0.016 0.000 0.976 81 Q CA 1.485 57.297 55.803 0.015 0.000 0.858 81 Q CB -0.060 28.685 28.738 0.011 0.000 0.907 81 Q HN 0.474 nan 8.270 nan 0.000 0.433 82 Q N -0.711 119.101 119.800 0.019 0.000 2.415 82 Q HA 0.120 4.460 4.340 -0.000 0.000 0.206 82 Q C 0.643 176.658 176.000 0.025 0.000 0.946 82 Q CA 0.580 56.395 55.803 0.020 0.000 0.951 82 Q CB 0.460 29.211 28.738 0.022 0.000 1.026 82 Q HN 0.282 nan 8.270 nan 0.000 0.510 83 G N 1.064 109.882 108.800 0.028 0.000 2.141 83 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 83 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 83 G C -0.072 174.857 174.900 0.047 0.000 0.984 83 G CA 0.026 45.146 45.100 0.033 0.000 0.660 83 G HN 0.392 nan 8.290 nan 0.000 0.525 84 I N 0.433 121.034 120.570 0.052 0.000 2.385 84 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 84 I C 0.157 176.308 176.117 0.057 0.000 0.988 84 I CA -0.988 60.351 61.300 0.066 0.000 1.265 84 I CB 1.366 39.410 38.000 0.073 0.000 1.388 84 I HN -0.203 nan 8.210 nan 0.000 0.480 85 K N 4.926 125.367 120.400 0.069 0.000 2.205 85 K HA 0.432 4.752 4.320 -0.000 0.000 0.279 85 K C -0.812 175.816 176.600 0.047 0.000 1.027 85 K CA -0.468 55.861 56.287 0.070 0.000 0.932 85 K CB 1.301 33.868 32.500 0.113 0.000 1.032 85 K HN 0.273 nan 8.250 nan 0.000 0.466 86 V N 4.892 124.823 119.914 0.030 0.000 2.384 86 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 86 V C -0.511 175.582 176.094 -0.003 0.000 1.020 86 V CA -1.002 61.297 62.300 -0.001 0.000 0.850 86 V CB 1.171 32.985 31.823 -0.015 0.000 0.987 86 V HN 0.428 nan 8.190 nan 0.000 0.436 87 L N 5.017 126.227 121.223 -0.021 0.000 2.330 87 L HA 0.619 4.959 4.340 -0.000 0.000 0.271 87 L C -0.471 176.352 176.870 -0.077 0.000 1.013 87 L CA -0.523 54.305 54.840 -0.020 0.000 0.816 87 L CB 1.645 43.722 42.059 0.031 0.000 1.287 87 L HN 0.563 nan 8.230 nan 0.000 0.435 88 L N 1.271 122.442 121.223 -0.087 0.000 2.280 88 L HA 0.560 4.899 4.340 -0.000 0.000 0.287 88 L C 0.097 176.902 176.870 -0.109 0.000 1.023 88 L CA 0.320 55.084 54.840 -0.127 0.000 0.819 88 L CB 1.361 43.329 42.059 -0.152 0.000 1.212 88 L HN 0.603 nan 8.230 nan 0.000 0.420 89 S N 3.660 119.310 115.700 -0.083 0.000 2.565 89 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 89 S C -0.610 173.972 174.600 -0.031 0.000 1.309 89 S CA -0.545 57.646 58.200 -0.014 0.000 1.043 89 S CB 0.715 64.006 63.200 0.152 0.000 0.939 89 S HN 0.484 nan 8.310 nan 0.000 0.504 90 V N 5.762 125.692 119.914 0.026 0.000 2.444 90 V HA 0.594 4.714 4.120 -0.000 0.000 0.294 90 V C -0.410 175.935 176.094 0.419 0.000 1.022 90 V CA -0.755 61.669 62.300 0.208 0.000 0.850 90 V CB 1.168 33.131 31.823 0.233 0.000 0.992 90 V HN 0.795 nan 8.190 nan 0.000 0.426 91 L N 3.815 125.198 121.223 0.267 0.000 2.323 91 L HA 0.978 5.318 4.340 -0.000 0.000 0.265 91 L C 0.660 177.560 176.870 0.051 0.000 1.012 91 L CA 0.115 55.060 54.840 0.174 0.000 0.820 91 L CB 2.048 44.093 42.059 -0.023 0.000 1.334 91 L HN 0.718 nan 8.230 nan 0.000 0.427 92 G N 0.764 109.516 108.800 -0.079 0.000 2.594 92 G HA2 0.159 4.119 3.960 -0.000 0.000 0.243 92 G HA3 0.159 4.119 3.960 -0.000 0.000 0.243 92 G C -0.081 174.793 174.900 -0.043 0.000 1.229 92 G CA -0.109 44.860 45.100 -0.218 0.000 0.843 92 G HN 0.691 nan 8.290 nan 0.000 0.578 93 N N -0.686 117.966 118.700 -0.080 0.000 2.451 93 N HA 0.058 4.798 4.740 -0.000 0.000 0.271 93 N C 0.381 176.005 175.510 0.189 0.000 1.410 93 N CA -0.521 52.588 53.050 0.098 0.000 0.884 93 N CB -0.300 38.226 38.487 0.066 0.000 1.332 93 N HN 0.705 nan 8.380 nan 0.000 0.498 94 H N -0.930 118.089 119.070 -0.086 0.000 3.109 94 H HA -0.159 4.396 4.556 -0.000 0.000 0.245 94 H C -0.261 175.003 175.328 -0.108 0.000 1.187 94 H CA 0.843 56.838 56.048 -0.089 0.000 1.136 94 H CB -1.282 28.437 29.762 -0.072 0.000 1.243 94 H HN 0.546 nan 8.280 nan 0.000 0.328 95 Q N -0.115 119.642 119.800 -0.071 0.000 2.179 95 Q HA 0.318 4.658 4.340 -0.000 0.000 0.213 95 Q C 1.725 177.605 176.000 -0.201 0.000 0.833 95 Q CA 0.427 56.188 55.803 -0.071 0.000 0.990 95 Q CB 1.453 30.184 28.738 -0.013 0.000 1.132 95 Q HN 0.600 nan 8.270 nan 0.000 0.493 96 G N 1.123 109.739 108.800 -0.307 0.000 2.320 96 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.242 96 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.242 96 G C 0.353 174.887 174.900 -0.610 0.000 1.033 96 G CA -0.043 44.802 45.100 -0.425 0.000 0.620 96 G HN 0.534 nan 8.290 nan 0.000 0.517 97 A N 0.596 123.036 122.820 -0.634 0.000 2.328 97 A HA 0.828 5.148 4.320 -0.000 0.000 0.284 97 A C 0.714 177.824 177.584 -0.791 0.000 1.160 97 A CA 1.081 52.715 52.037 -0.670 0.000 0.818 97 A CB 0.986 19.700 19.000 -0.475 0.000 1.087 97 A HN 1.906 nan 8.150 nan 0.000 0.504 98 G N -0.224 108.060 108.800 -0.860 0.000 2.766 98 G HA2 0.525 4.485 3.960 -0.000 0.000 0.288 98 G HA3 0.525 4.485 3.960 -0.000 0.000 0.288 98 G C -0.310 174.264 174.900 -0.542 0.000 1.408 98 G CA -0.543 44.006 45.100 -0.919 0.000 0.852 98 G HN 0.364 nan 8.290 nan 0.000 0.487 99 F N 0.363 120.295 119.950 -0.029 0.000 2.604 99 F HA 0.215 4.742 4.527 -0.000 0.000 0.298 99 F C 2.402 178.318 175.800 0.194 0.000 1.131 99 F CA 0.768 58.859 58.000 0.152 0.000 1.457 99 F CB -0.015 39.019 39.000 0.057 0.000 1.095 99 F HN 0.409 nan 8.300 nan 0.000 0.574 100 A N 0.043 123.021 122.820 0.264 0.000 2.390 100 A HA 0.118 4.438 4.320 -0.000 0.000 0.232 100 A C 1.111 178.759 177.584 0.106 0.000 1.233 100 A CA 0.135 52.262 52.037 0.150 0.000 0.907 100 A CB -0.960 17.998 19.000 -0.070 0.000 0.967 100 A HN 0.518 nan 8.150 nan 0.000 0.512 101 N N -1.515 117.270 118.700 0.141 0.000 2.351 101 N HA 0.248 4.988 4.740 -0.000 0.000 0.254 101 N C -0.959 174.530 175.510 -0.036 0.000 1.241 101 N CA -0.474 52.597 53.050 0.037 0.000 0.883 101 N CB 0.070 38.609 38.487 0.085 0.000 1.202 101 N HN 0.101 nan 8.380 nan 0.000 0.512 102 F N 2.144 122.139 119.950 0.074 0.000 2.538 102 F HA 0.199 4.726 4.527 -0.000 0.000 0.371 102 F C -0.730 175.111 175.800 0.068 0.000 1.087 102 F CA -1.695 56.352 58.000 0.079 0.000 1.250 102 F CB 0.860 39.930 39.000 0.117 0.000 1.110 102 F HN 0.068 nan 8.300 nan 0.000 0.570 103 P HA -0.098 nan 4.420 nan 0.000 0.218 103 P C -0.148 177.240 177.300 0.145 0.000 1.149 103 P CA 1.126 64.314 63.100 0.148 0.000 0.817 103 P CB 0.251 32.029 31.700 0.129 0.000 0.785 104 S N -2.834 112.973 115.700 0.178 0.000 2.705 104 S HA 0.243 4.713 4.470 -0.000 0.000 0.280 104 S C 0.943 175.560 174.600 0.029 0.000 1.174 104 S CA -0.761 57.499 58.200 0.100 0.000 0.823 104 S CB 1.638 64.872 63.200 0.056 0.000 1.162 104 S HN -0.151 nan 8.310 nan 0.000 0.487 105 Q N 0.255 119.928 119.800 -0.212 0.000 2.079 105 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 105 Q C 1.693 177.552 176.000 -0.234 0.000 0.974 105 Q CA 1.746 57.206 55.803 -0.572 0.000 0.840 105 Q CB -0.465 27.754 28.738 -0.865 0.000 0.898 105 Q HN 0.770 nan 8.270 nan 0.000 0.430 106 Q N -0.177 119.546 119.800 -0.127 0.000 2.096 106 Q HA -0.149 4.190 4.340 -0.000 0.000 0.204 106 Q C 1.976 177.971 176.000 -0.007 0.000 0.982 106 Q CA 1.576 57.347 55.803 -0.053 0.000 0.850 106 Q CB -0.267 28.461 28.738 -0.016 0.000 0.901 106 Q HN 0.441 nan 8.270 nan 0.000 0.422 107 A N 1.147 123.993 122.820 0.043 0.000 1.873 107 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 107 A C 2.369 179.936 177.584 -0.029 0.000 1.186 107 A CA 1.715 53.839 52.037 0.145 0.000 0.616 107 A CB -0.706 18.480 19.000 0.309 0.000 0.823 107 A HN 0.378 nan 8.150 nan 0.000 0.442 108 A N -0.779 121.849 122.820 -0.320 0.000 1.902 108 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 108 A C 2.482 179.862 177.584 -0.340 0.000 1.181 108 A CA 2.222 53.729 52.037 -0.882 0.000 0.623 108 A CB -0.988 17.692 19.000 -0.534 0.000 0.818 108 A HN 0.568 nan 8.150 nan 0.000 0.443 109 S N -0.357 115.250 115.700 -0.155 0.000 2.359 109 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 109 S C 2.197 176.794 174.600 -0.006 0.000 1.035 109 S CA 1.664 59.825 58.200 -0.066 0.000 1.018 109 S CB -0.512 62.652 63.200 -0.060 0.000 0.876 109 S HN 0.857 nan 8.310 nan 0.000 0.448 110 A N 0.292 123.130 122.820 0.031 0.000 1.940 110 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 110 A C 1.986 179.658 177.584 0.148 0.000 1.176 110 A CA 1.690 53.780 52.037 0.088 0.000 0.631 110 A CB -1.006 18.068 19.000 0.123 0.000 0.814 110 A HN 0.673 nan 8.150 nan 0.000 0.446 111 F N 0.722 120.701 119.950 0.048 0.000 2.206 111 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 111 F C 2.500 178.373 175.800 0.121 0.000 1.090 111 F CA 0.858 58.948 58.000 0.150 0.000 1.323 111 F CB -0.411 38.751 39.000 0.269 0.000 1.028 111 F HN 0.240 nan 8.300 nan 0.000 0.492 112 A N 0.140 123.012 122.820 0.086 0.000 1.933 112 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 112 A C 2.281 179.840 177.584 -0.041 0.000 1.175 112 A CA 1.913 53.964 52.037 0.023 0.000 0.628 112 A CB -0.830 18.186 19.000 0.027 0.000 0.814 112 A HN 0.468 nan 8.150 nan 0.000 0.444 113 K N -0.418 119.966 120.400 -0.027 0.000 2.097 113 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 113 K C 2.138 178.711 176.600 -0.046 0.000 1.050 113 K CA 1.403 57.675 56.287 -0.025 0.000 0.938 113 K CB -0.195 32.303 32.500 -0.004 0.000 0.718 113 K HN 0.628 nan 8.250 nan 0.000 0.442 114 Q N 0.491 120.239 119.800 -0.087 0.000 2.084 114 Q HA -0.149 4.190 4.340 -0.000 0.000 0.202 114 Q C 2.225 178.155 176.000 -0.115 0.000 0.978 114 Q CA 1.400 57.140 55.803 -0.104 0.000 0.844 114 Q CB -0.101 28.541 28.738 -0.161 0.000 0.898 114 Q HN 0.356 nan 8.270 nan 0.000 0.426 115 L N 0.658 121.757 121.223 -0.207 0.000 1.976 115 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 115 L C 2.715 179.564 176.870 -0.036 0.000 1.071 115 L CA 1.612 56.373 54.840 -0.131 0.000 0.746 115 L CB -0.754 41.216 42.059 -0.149 0.000 0.890 115 L HN 0.287 nan 8.230 nan 0.000 0.432 116 S N -1.158 114.521 115.700 -0.035 0.000 2.399 116 S HA -0.188 4.281 4.470 -0.000 0.000 0.231 116 S C 1.530 176.132 174.600 0.002 0.000 1.022 116 S CA 1.315 59.507 58.200 -0.014 0.000 0.983 116 S CB -0.439 62.750 63.200 -0.018 0.000 0.803 116 S HN 0.362 nan 8.310 nan 0.000 0.480 117 D N 2.270 122.672 120.400 0.004 0.000 2.117 117 D HA 0.140 4.780 4.640 -0.000 0.000 0.198 117 D C 2.274 178.605 176.300 0.051 0.000 0.982 117 D CA 1.361 55.368 54.000 0.013 0.000 0.828 117 D CB -0.628 40.178 40.800 0.010 0.000 0.967 117 D HN 0.520 nan 8.370 nan 0.000 0.464 118 A N 0.461 123.354 122.820 0.121 0.000 1.873 118 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 118 A C 2.508 180.240 177.584 0.247 0.000 1.186 118 A CA 1.081 53.293 52.037 0.291 0.000 0.616 118 A CB -0.781 18.463 19.000 0.407 0.000 0.823 118 A HN 0.128 nan 8.150 nan 0.000 0.442 119 V N -0.084 119.902 119.914 0.120 0.000 2.332 119 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 119 V C 3.048 179.175 176.094 0.054 0.000 1.055 119 V CA 2.086 64.431 62.300 0.074 0.000 1.038 119 V CB -1.160 30.677 31.823 0.024 0.000 0.651 119 V HN 0.630 nan 8.190 nan 0.000 0.450 120 A N -0.342 122.492 122.820 0.023 0.000 1.855 120 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 120 A C 2.340 179.893 177.584 -0.051 0.000 1.191 120 A CA 2.067 54.097 52.037 -0.011 0.000 0.613 120 A CB -0.534 18.454 19.000 -0.019 0.000 0.829 120 A HN 0.507 nan 8.150 nan 0.000 0.442 121 K N -1.748 118.592 120.400 -0.100 0.000 2.103 121 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 121 K C 1.002 177.320 176.600 -0.469 0.000 1.048 121 K CA 1.781 57.886 56.287 -0.304 0.000 0.930 121 K CB -0.249 31.993 32.500 -0.429 0.000 0.716 121 K HN 0.586 nan 8.250 nan 0.000 0.444 122 Y N -0.574 119.725 120.300 -0.002 0.000 2.485 122 Y HA 0.261 4.810 4.550 -0.000 0.000 0.260 122 Y C 1.035 176.920 175.900 -0.025 0.000 1.173 122 Y CA 0.172 58.259 58.100 -0.021 0.000 1.252 122 Y CB 0.988 39.417 38.460 -0.052 0.000 1.123 122 Y HN 0.264 nan 8.280 nan 0.000 0.524 123 G N 0.790 109.628 108.800 0.063 0.000 2.221 123 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 123 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 123 G C -0.249 174.678 174.900 0.045 0.000 1.041 123 G CA -0.184 44.940 45.100 0.040 0.000 0.807 123 G HN 0.085 nan 8.290 nan 0.000 0.502 124 L N 0.086 121.341 121.223 0.053 0.000 2.466 124 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 124 L C 1.369 178.253 176.870 0.024 0.000 1.189 124 L CA -0.236 54.621 54.840 0.029 0.000 0.813 124 L CB 0.563 42.632 42.059 0.016 0.000 1.118 124 L HN 0.148 nan 8.230 nan 0.000 0.471 125 D N -0.086 120.329 120.400 0.025 0.000 2.360 125 D HA 0.267 4.906 4.640 -0.000 0.000 0.210 125 D C 0.734 177.056 176.300 0.036 0.000 1.047 125 D CA 0.744 54.765 54.000 0.035 0.000 0.854 125 D CB 1.338 42.170 40.800 0.053 0.000 0.936 125 D HN 0.668 nan 8.370 nan 0.000 0.514 126 G N -0.438 108.376 108.800 0.023 0.000 2.323 126 G HA2 0.319 4.279 3.960 -0.000 0.000 0.291 126 G HA3 0.319 4.279 3.960 -0.000 0.000 0.291 126 G C -1.871 173.018 174.900 -0.019 0.000 1.278 126 G CA -0.575 44.534 45.100 0.015 0.000 0.860 126 G HN -0.038 nan 8.290 nan 0.000 0.504 127 V N 0.255 120.143 119.914 -0.042 0.000 2.876 127 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 127 V C -1.152 174.866 176.094 -0.127 0.000 1.085 127 V CA -0.476 61.735 62.300 -0.148 0.000 0.945 127 V CB 2.081 33.730 31.823 -0.291 0.000 1.017 127 V HN 0.976 nan 8.190 nan 0.000 0.428 128 D N 1.374 121.676 120.400 -0.163 0.000 2.498 128 D HA 0.594 5.234 4.640 -0.000 0.000 0.247 128 D C -1.426 174.786 176.300 -0.147 0.000 1.070 128 D CA -0.227 53.780 54.000 0.011 0.000 0.842 128 D CB 1.480 42.399 40.800 0.198 0.000 1.361 128 D HN 0.264 nan 8.370 nan 0.000 0.484 129 F N 2.049 122.125 119.950 0.210 0.000 2.411 129 F HA 0.300 4.826 4.527 -0.000 0.000 0.352 129 F C 0.017 175.988 175.800 0.285 0.000 1.123 129 F CA -0.760 57.311 58.000 0.119 0.000 1.044 129 F CB 1.620 40.665 39.000 0.076 0.000 1.135 129 F HN 0.202 nan 8.300 nan 0.000 0.461 130 D N 3.016 123.733 120.400 0.527 0.000 2.408 130 D HA 0.075 4.715 4.640 -0.000 0.000 0.261 130 D C -1.042 175.533 176.300 0.458 0.000 1.190 130 D CA -0.452 53.790 54.000 0.404 0.000 0.910 130 D CB 0.641 41.516 40.800 0.124 0.000 1.097 130 D HN 0.376 nan 8.370 nan 0.000 0.522 131 D N 2.707 123.361 120.400 0.423 0.000 2.551 131 D HA 0.166 4.805 4.640 -0.000 0.000 0.223 131 D C -1.035 175.275 176.300 0.015 0.000 1.144 131 D CA -0.056 54.092 54.000 0.247 0.000 1.025 131 D CB 0.060 40.984 40.800 0.208 0.000 1.085 131 D HN 0.154 nan 8.370 nan 0.000 0.506 132 D N 0.708 121.036 120.400 -0.120 0.000 2.671 132 D HA 0.218 4.858 4.640 -0.000 0.000 0.232 132 D C 0.045 176.070 176.300 -0.458 0.000 1.114 132 D CA -0.554 53.206 54.000 -0.399 0.000 0.858 132 D CB 0.818 41.236 40.800 -0.636 0.000 1.544 132 D HN 0.339 nan 8.370 nan 0.000 0.471 133 Y N -0.262 119.926 120.300 -0.187 0.000 4.881 133 Y HA -0.350 4.199 4.550 -0.000 0.000 0.241 133 Y C 1.589 177.192 175.900 -0.496 0.000 0.985 133 Y CA 0.380 58.239 58.100 -0.402 0.000 1.976 133 Y CB -1.742 36.446 38.460 -0.454 0.000 1.528 133 Y HN 0.422 nan 8.280 nan 0.000 0.581 134 A N 0.636 123.228 122.820 -0.380 0.000 2.024 134 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 134 A C 1.198 178.453 177.584 -0.549 0.000 1.164 134 A CA 1.546 53.214 52.037 -0.614 0.000 0.643 134 A CB -0.439 17.921 19.000 -1.068 0.000 0.806 134 A HN 0.600 nan 8.150 nan 0.000 0.451 135 E N -1.718 118.263 120.200 -0.365 0.000 2.228 135 E HA -0.239 4.111 4.350 -0.000 0.000 0.213 135 E C -1.202 175.277 176.600 -0.201 0.000 1.282 135 E CA 0.197 56.478 56.400 -0.199 0.000 0.707 135 E CB -1.763 27.845 29.700 -0.154 0.000 1.150 135 E HN 0.725 nan 8.360 nan 0.000 0.362 136 Y N 0.198 120.394 120.300 -0.173 0.000 2.944 136 Y HA -0.063 4.487 4.550 -0.000 0.000 0.340 136 Y C 1.875 177.681 175.900 -0.157 0.000 1.275 136 Y CA 1.688 59.673 58.100 -0.191 0.000 1.590 136 Y CB 0.373 38.732 38.460 -0.168 0.000 1.218 136 Y HN 0.430 nan 8.280 nan 0.000 0.576 137 G N 1.755 110.529 108.800 -0.044 0.000 2.436 137 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.204 137 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.204 137 G C 0.080 174.926 174.900 -0.089 0.000 1.026 137 G CA -0.406 44.662 45.100 -0.054 0.000 0.658 137 G HN 0.555 nan 8.290 nan 0.000 0.499 138 N N 2.124 120.760 118.700 -0.107 0.000 2.345 138 N HA 0.266 5.006 4.740 -0.000 0.000 0.243 138 N C 0.881 176.326 175.510 -0.108 0.000 1.246 138 N CA 0.829 53.826 53.050 -0.088 0.000 0.863 138 N CB 0.001 38.437 38.487 -0.086 0.000 1.096 138 N HN 0.435 nan 8.380 nan 0.000 0.446 139 N N 0.503 119.181 118.700 -0.036 0.000 2.735 139 N HA -0.181 4.558 4.740 -0.000 0.000 0.248 139 N C 0.540 176.062 175.510 0.020 0.000 1.083 139 N CA 1.233 54.297 53.050 0.022 0.000 0.703 139 N CB -1.513 37.041 38.487 0.111 0.000 1.005 139 N HN 0.931 nan 8.380 nan 0.000 0.550 140 G N -1.420 107.369 108.800 -0.017 0.000 2.179 140 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 140 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 140 G C 0.468 175.335 174.900 -0.055 0.000 1.010 140 G CA 1.251 46.343 45.100 -0.013 0.000 0.736 140 G HN 1.037 nan 8.290 nan 0.000 0.513 141 T N -1.907 112.554 114.554 -0.156 0.000 2.816 141 T HA 0.771 5.120 4.350 -0.000 0.000 0.282 141 T C 0.704 175.333 174.700 -0.118 0.000 0.993 141 T CA 0.267 62.228 62.100 -0.231 0.000 0.994 141 T CB 2.045 70.635 68.868 -0.463 0.000 1.025 141 T HN 1.642 nan 8.240 nan 0.000 0.529 142 A N 1.123 123.885 122.820 -0.097 0.000 2.279 142 A HA 0.553 4.873 4.320 -0.000 0.000 0.303 142 A C 0.507 178.077 177.584 -0.023 0.000 1.108 142 A CA -0.842 51.165 52.037 -0.049 0.000 0.830 142 A CB 0.274 19.252 19.000 -0.037 0.000 1.106 142 A HN 0.792 nan 8.150 nan 0.000 0.493 143 Q N 0.722 120.489 119.800 -0.054 0.000 2.471 143 Q HA 0.290 4.630 4.340 -0.000 0.000 0.223 143 Q C -2.194 173.669 176.000 -0.228 0.000 1.045 143 Q CA -1.649 54.078 55.803 -0.126 0.000 0.956 143 Q CB -0.130 28.534 28.738 -0.123 0.000 1.249 143 Q HN 0.548 nan 8.270 nan 0.000 0.549 144 P HA -0.006 nan 4.420 nan 0.000 0.268 144 P C -0.788 176.382 177.300 -0.217 0.000 1.204 144 P CA -0.049 62.782 63.100 -0.449 0.000 0.768 144 P CB 0.421 31.707 31.700 -0.689 0.000 0.842 145 N N 0.986 119.607 118.700 -0.131 0.000 2.592 145 N HA 0.287 5.026 4.740 -0.000 0.000 0.292 145 N C -0.405 175.050 175.510 -0.091 0.000 1.260 145 N CA -0.738 52.256 53.050 -0.093 0.000 0.910 145 N CB 0.217 38.663 38.487 -0.069 0.000 1.257 145 N HN 0.199 nan 8.380 nan 0.000 0.569 146 D N -2.425 117.912 120.400 -0.105 0.000 2.427 146 D HA 0.155 4.795 4.640 -0.000 0.000 0.224 146 D C 0.130 176.294 176.300 -0.227 0.000 1.157 146 D CA -0.325 53.627 54.000 -0.079 0.000 0.828 146 D CB 0.093 40.908 40.800 0.025 0.000 0.974 146 D HN 0.491 nan 8.370 nan 0.000 0.498 147 S N -1.775 113.666 115.700 -0.431 0.000 2.631 147 S HA 0.042 4.512 4.470 -0.000 0.000 0.246 147 S C 1.704 176.085 174.600 -0.364 0.000 1.068 147 S CA 0.056 57.780 58.200 -0.793 0.000 0.995 147 S CB 0.145 62.492 63.200 -1.422 0.000 0.944 147 S HN 0.112 nan 8.310 nan 0.000 0.529 148 S N 1.791 117.458 115.700 -0.055 0.000 2.377 148 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 148 S C 1.523 176.285 174.600 0.269 0.000 1.042 148 S CA 1.710 60.035 58.200 0.208 0.000 1.086 148 S CB -0.799 62.582 63.200 0.302 0.000 0.995 148 S HN 0.468 nan 8.310 nan 0.000 0.428 149 F N 2.071 122.062 119.950 0.068 0.000 2.126 149 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 149 F C 2.354 178.137 175.800 -0.028 0.000 1.096 149 F CA 1.135 59.155 58.000 0.035 0.000 1.255 149 F CB -0.999 38.022 39.000 0.035 0.000 0.997 149 F HN 0.089 nan 8.300 nan 0.000 0.479 150 V N -0.182 119.701 119.914 -0.051 0.000 2.332 150 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 150 V C 2.570 178.592 176.094 -0.120 0.000 1.055 150 V CA 2.268 64.481 62.300 -0.144 0.000 1.038 150 V CB -0.863 30.908 31.823 -0.086 0.000 0.651 150 V HN 0.346 nan 8.190 nan 0.000 0.450 151 H N -1.062 117.979 119.070 -0.048 0.000 2.357 151 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 151 H C 2.051 177.307 175.328 -0.120 0.000 1.082 151 H CA 1.759 57.770 56.048 -0.061 0.000 1.342 151 H CB -0.335 29.400 29.762 -0.045 0.000 1.389 151 H HN 0.328 nan 8.280 nan 0.000 0.511 152 L N 0.361 121.573 121.223 -0.018 0.000 2.005 152 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 152 L C 2.374 179.145 176.870 -0.165 0.000 1.072 152 L CA 1.189 55.976 54.840 -0.089 0.000 0.744 152 L CB -0.793 41.272 42.059 0.010 0.000 0.895 152 L HN -0.019 nan 8.230 nan 0.000 0.433 153 V N -0.647 119.039 119.914 -0.381 0.000 2.295 153 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 153 V C 2.477 178.404 176.094 -0.279 0.000 1.049 153 V CA 2.197 64.216 62.300 -0.468 0.000 1.024 153 V CB -1.213 30.135 31.823 -0.791 0.000 0.648 153 V HN 0.544 nan 8.190 nan 0.000 0.447 154 T N 0.613 115.051 114.554 -0.193 0.000 2.684 154 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 154 T C 2.072 176.722 174.700 -0.082 0.000 1.036 154 T CA 1.862 63.894 62.100 -0.113 0.000 1.148 154 T CB -0.506 68.342 68.868 -0.033 0.000 0.863 154 T HN 0.583 nan 8.240 nan 0.000 0.436 155 A N 1.094 123.878 122.820 -0.060 0.000 1.902 155 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 155 A C 2.258 179.814 177.584 -0.046 0.000 1.181 155 A CA 1.367 53.377 52.037 -0.045 0.000 0.623 155 A CB -0.812 18.164 19.000 -0.040 0.000 0.818 155 A HN 0.400 nan 8.150 nan 0.000 0.443 156 L N -0.234 120.960 121.223 -0.048 0.000 1.994 156 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 156 L C 2.415 179.250 176.870 -0.058 0.000 1.071 156 L CA 2.583 57.406 54.840 -0.029 0.000 0.745 156 L CB -0.696 41.379 42.059 0.027 0.000 0.892 156 L HN 0.389 nan 8.230 nan 0.000 0.431 157 R N 0.390 120.828 120.500 -0.104 0.000 2.117 157 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 157 R C 2.045 178.299 176.300 -0.076 0.000 1.143 157 R CA 1.883 57.915 56.100 -0.113 0.000 0.968 157 R CB -1.090 29.111 30.300 -0.165 0.000 0.863 157 R HN 0.514 nan 8.270 nan 0.000 0.444 158 A N -0.084 122.697 122.820 -0.065 0.000 2.015 158 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 158 A C 1.866 179.428 177.584 -0.037 0.000 1.163 158 A CA 1.531 53.540 52.037 -0.046 0.000 0.646 158 A CB -0.548 18.428 19.000 -0.039 0.000 0.806 158 A HN 0.613 nan 8.150 nan 0.000 0.448 159 N N -0.568 118.110 118.700 -0.036 0.000 2.216 159 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 159 N C 0.569 176.064 175.510 -0.026 0.000 1.017 159 N CA 1.266 54.300 53.050 -0.027 0.000 0.861 159 N CB -0.084 38.389 38.487 -0.024 0.000 0.986 159 N HN 0.662 nan 8.380 nan 0.000 0.428 160 M N -0.867 118.715 119.600 -0.031 0.000 2.067 160 M HA 0.415 4.894 4.480 -0.000 0.000 0.214 160 M C -2.612 173.667 176.300 -0.036 0.000 0.891 160 M CA -1.704 53.580 55.300 -0.028 0.000 0.697 160 M CB 1.838 34.424 32.600 -0.022 0.000 1.616 160 M HN -0.241 nan 8.290 nan 0.000 0.354 161 P HA -0.154 nan 4.420 nan 0.000 0.221 161 P C 0.328 177.607 177.300 -0.035 0.000 1.150 161 P CA 1.483 64.559 63.100 -0.040 0.000 0.800 161 P CB -0.008 31.671 31.700 -0.034 0.000 0.787 162 D N -1.231 119.154 120.400 -0.025 0.000 2.339 162 D HA 0.043 4.682 4.640 -0.000 0.000 0.217 162 D C 0.585 176.878 176.300 -0.012 0.000 1.050 162 D CA 0.184 54.173 54.000 -0.017 0.000 0.856 162 D CB 0.138 40.932 40.800 -0.010 0.000 0.922 162 D HN 0.189 nan 8.370 nan 0.000 0.518 163 K N -0.008 120.382 120.400 -0.016 0.000 2.393 163 K HA 0.442 4.762 4.320 -0.000 0.000 0.241 163 K C 0.220 176.814 176.600 -0.011 0.000 1.055 163 K CA -1.011 55.273 56.287 -0.005 0.000 0.951 163 K CB 1.675 34.174 32.500 -0.001 0.000 1.285 163 K HN -0.125 nan 8.250 nan 0.000 0.500 164 I N 1.998 122.579 120.570 0.017 0.000 2.440 164 I HA 0.337 4.507 4.170 -0.000 0.000 0.294 164 I C 0.044 176.181 176.117 0.034 0.000 0.995 164 I CA -0.255 61.065 61.300 0.032 0.000 1.306 164 I CB 0.594 38.673 38.000 0.131 0.000 1.407 164 I HN 0.440 nan 8.210 nan 0.000 0.501 165 I N 4.649 125.238 120.570 0.033 0.000 2.548 165 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 165 I C -0.188 176.064 176.117 0.225 0.000 1.103 165 I CA -0.250 61.094 61.300 0.073 0.000 1.049 165 I CB 2.171 40.131 38.000 -0.066 0.000 1.232 165 I HN 0.651 nan 8.210 nan 0.000 0.429 166 S N 6.053 121.937 115.700 0.307 0.000 2.671 166 S HA 0.847 5.317 4.470 -0.000 0.000 0.299 166 S C -1.155 173.591 174.600 0.244 0.000 1.116 166 S CA -0.819 57.508 58.200 0.212 0.000 0.912 166 S CB 2.644 65.808 63.200 -0.059 0.000 1.130 166 S HN 0.465 nan 8.310 nan 0.000 0.501 167 L N 1.663 122.742 121.223 -0.239 0.000 2.376 167 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 167 L C -1.477 175.189 176.870 -0.340 0.000 0.987 167 L CA -0.742 53.960 54.840 -0.230 0.000 0.828 167 L CB 1.491 43.132 42.059 -0.698 0.000 1.249 167 L HN 0.857 nan 8.230 nan 0.000 0.409 168 Y N 4.577 124.842 120.300 -0.059 0.000 2.452 168 Y HA 0.318 4.868 4.550 -0.000 0.000 0.348 168 Y C 0.480 176.371 175.900 -0.015 0.000 0.985 168 Y CA -0.161 57.995 58.100 0.093 0.000 1.214 168 Y CB 0.451 39.152 38.460 0.400 0.000 1.136 168 Y HN 0.785 nan 8.280 nan 0.000 0.523 169 N N 7.259 125.799 118.700 -0.267 0.000 2.543 169 N HA 0.179 4.919 4.740 -0.000 0.000 0.289 169 N C -1.400 173.963 175.510 -0.246 0.000 1.223 169 N CA 0.542 53.450 53.050 -0.237 0.000 1.080 169 N CB -0.570 37.776 38.487 -0.234 0.000 1.450 169 N HN 0.773 nan 8.380 nan 0.000 0.501 170 I N 0.475 120.994 120.570 -0.085 0.000 2.882 170 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 170 I C -0.078 176.045 176.117 0.010 0.000 1.462 170 I CA -0.182 61.088 61.300 -0.050 0.000 1.000 170 I CB 1.548 39.524 38.000 -0.041 0.000 1.340 170 I HN 0.533 nan 8.210 nan 0.000 0.462 171 G N 5.499 114.295 108.800 -0.006 0.000 2.795 171 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.664 171 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.664 171 G C -2.610 172.264 174.900 -0.043 0.000 1.381 171 G CA -0.401 44.695 45.100 -0.007 0.000 0.853 171 G HN 0.487 nan 8.290 nan 0.000 0.545 172 P HA -0.179 nan 4.420 nan 0.000 0.217 172 P C 2.411 179.622 177.300 -0.150 0.000 1.162 172 P CA 3.433 66.446 63.100 -0.144 0.000 0.901 172 P CB -0.127 31.390 31.700 -0.304 0.000 0.793 173 A N -0.113 122.589 122.820 -0.196 0.000 1.892 173 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 173 A C 2.343 179.719 177.584 -0.348 0.000 1.188 173 A CA 2.516 54.267 52.037 -0.477 0.000 0.631 173 A CB -1.753 16.703 19.000 -0.905 0.000 0.822 173 A HN 0.220 nan 8.150 nan 0.000 0.447 174 A N -0.202 122.493 122.820 -0.209 0.000 2.084 174 A HA -0.030 4.290 4.320 -0.000 0.000 0.221 174 A C 1.897 179.466 177.584 -0.025 0.000 1.161 174 A CA 2.016 54.002 52.037 -0.085 0.000 0.653 174 A CB -0.640 18.314 19.000 -0.076 0.000 0.802 174 A HN 1.108 nan 8.150 nan 0.000 0.457 175 S N -1.903 113.783 115.700 -0.024 0.000 2.741 175 S HA 0.435 4.905 4.470 -0.000 0.000 0.247 175 S C 0.278 174.895 174.600 0.027 0.000 1.050 175 S CA -0.623 57.577 58.200 -0.000 0.000 1.025 175 S CB 0.143 63.331 63.200 -0.020 0.000 0.897 175 S HN 0.460 nan 8.310 nan 0.000 0.508 176 R N 1.013 121.561 120.500 0.079 0.000 2.738 176 R HA 0.424 4.764 4.340 -0.000 0.000 0.280 176 R C -0.129 176.303 176.300 0.219 0.000 1.456 176 R CA -0.083 56.086 56.100 0.114 0.000 1.612 176 R CB 0.252 30.598 30.300 0.077 0.000 1.286 176 R HN 0.322 nan 8.270 nan 0.000 0.660 177 L N -0.720 120.604 121.223 0.169 0.000 2.607 177 L HA 0.243 4.582 4.340 -0.000 0.000 0.228 177 L C 0.590 177.518 176.870 0.098 0.000 1.123 177 L CA 0.415 55.350 54.840 0.158 0.000 0.890 177 L CB 0.685 42.825 42.059 0.135 0.000 1.103 177 L HN 0.096 nan 8.230 nan 0.000 0.468 178 S N -0.655 115.103 115.700 0.095 0.000 2.536 178 S HA 0.630 5.100 4.470 -0.000 0.000 0.287 178 S C -1.787 172.899 174.600 0.144 0.000 1.101 178 S CA -0.357 57.891 58.200 0.080 0.000 0.950 178 S CB 1.603 64.830 63.200 0.046 0.000 1.056 178 S HN 0.114 nan 8.310 nan 0.000 0.481 179 Y N 1.526 121.801 120.300 -0.041 0.000 2.409 179 Y HA 0.444 4.994 4.550 -0.000 0.000 0.321 179 Y C 0.243 176.113 175.900 -0.050 0.000 1.209 179 Y CA -0.017 58.049 58.100 -0.055 0.000 1.086 179 Y CB 0.811 39.208 38.460 -0.104 0.000 1.320 179 Y HN 1.031 nan 8.280 nan 0.000 0.440 180 G N 2.989 111.240 108.800 -0.914 0.000 2.283 180 G HA2 0.090 4.050 3.960 -0.000 0.000 0.280 180 G HA3 0.090 4.050 3.960 -0.000 0.000 0.280 180 G C 1.196 175.924 174.900 -0.288 0.000 1.029 180 G CA 1.430 46.123 45.100 -0.678 0.000 0.840 180 G HN 2.343 nan 8.290 nan 0.000 0.505 181 G N -3.310 105.378 108.800 -0.187 0.000 2.199 181 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.254 181 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.254 181 G C 0.356 175.218 174.900 -0.064 0.000 0.982 181 G CA 0.452 45.492 45.100 -0.100 0.000 0.632 181 G HN 1.651 nan 8.290 nan 0.000 0.529 182 V N 1.973 121.851 119.914 -0.061 0.000 2.333 182 V HA 0.500 4.620 4.120 -0.000 0.000 0.274 182 V C -0.323 175.766 176.094 -0.007 0.000 1.028 182 V CA -0.754 61.532 62.300 -0.025 0.000 0.851 182 V CB 1.698 33.517 31.823 -0.006 0.000 1.000 182 V HN 0.345 nan 8.190 nan 0.000 0.456 183 D N 4.073 124.471 120.400 -0.003 0.000 2.280 183 D HA 0.212 4.852 4.640 -0.000 0.000 0.236 183 D C 0.741 177.048 176.300 0.011 0.000 1.082 183 D CA -0.378 53.631 54.000 0.014 0.000 0.834 183 D CB 2.262 43.072 40.800 0.017 0.000 1.100 183 D HN 0.415 nan 8.370 nan 0.000 0.486 184 V N 1.656 121.581 119.914 0.018 0.000 3.646 184 V HA 0.039 4.159 4.120 -0.000 0.000 0.277 184 V C 1.694 177.849 176.094 0.102 0.000 1.274 184 V CA 0.212 62.505 62.300 -0.012 0.000 1.164 184 V CB -0.273 31.481 31.823 -0.115 0.000 0.926 184 V HN 0.346 nan 8.190 nan 0.000 0.442 185 S N 2.815 118.605 115.700 0.150 0.000 2.365 185 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 185 S C 1.630 176.351 174.600 0.202 0.000 1.039 185 S CA 2.229 60.560 58.200 0.219 0.000 1.033 185 S CB -0.518 62.744 63.200 0.103 0.000 0.887 185 S HN 0.990 nan 8.310 nan 0.000 0.447 186 D N 0.957 121.405 120.400 0.081 0.000 2.378 186 D HA -0.064 4.575 4.640 -0.000 0.000 0.227 186 D C 1.057 177.345 176.300 -0.020 0.000 1.012 186 D CA 0.611 54.632 54.000 0.035 0.000 0.905 186 D CB -0.286 40.519 40.800 0.009 0.000 0.895 186 D HN 0.323 nan 8.370 nan 0.000 0.532 187 K N -0.883 119.468 120.400 -0.083 0.000 2.404 187 K HA 0.145 4.464 4.320 -0.000 0.000 0.194 187 K C -0.234 176.161 176.600 -0.342 0.000 1.023 187 K CA -0.150 55.996 56.287 -0.236 0.000 1.094 187 K CB 0.270 32.562 32.500 -0.347 0.000 0.841 187 K HN 0.108 nan 8.250 nan 0.000 0.523 188 F N 1.042 120.943 119.950 -0.081 0.000 2.399 188 F HA 0.115 4.642 4.527 -0.000 0.000 0.334 188 F C 1.321 177.041 175.800 -0.135 0.000 1.097 188 F CA -0.475 57.474 58.000 -0.086 0.000 1.076 188 F CB 1.184 40.143 39.000 -0.069 0.000 1.162 188 F HN -0.091 nan 8.300 nan 0.000 0.495 189 D N 1.449 121.829 120.400 -0.034 0.000 2.216 189 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 189 D C -0.404 175.628 176.300 -0.447 0.000 0.960 189 D CA 1.496 55.279 54.000 -0.362 0.000 0.861 189 D CB 0.311 40.741 40.800 -0.616 0.000 0.985 189 D HN 0.380 nan 8.370 nan 0.000 0.493 190 Y N -0.908 119.447 120.300 0.090 0.000 2.655 190 Y HA 0.574 5.124 4.550 -0.000 0.000 0.336 190 Y C -0.615 175.107 175.900 -0.297 0.000 1.154 190 Y CA -1.414 56.686 58.100 0.000 0.000 1.055 190 Y CB 2.041 40.591 38.460 0.150 0.000 1.295 190 Y HN -0.205 nan 8.280 nan 0.000 0.465 191 A N 0.877 123.617 122.820 -0.134 0.000 2.540 191 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 191 A C -2.366 175.130 177.584 -0.147 0.000 1.056 191 A CA -0.731 51.060 52.037 -0.410 0.000 0.700 191 A CB 0.794 19.626 19.000 -0.281 0.000 1.280 191 A HN 0.819 nan 8.150 nan 0.000 0.398 192 W N 0.622 121.906 121.300 -0.027 0.000 3.118 192 W HA 0.675 5.335 4.660 -0.000 0.000 0.328 192 W C -0.739 175.646 176.519 -0.224 0.000 1.239 192 W CA -1.344 55.934 57.345 -0.111 0.000 1.176 192 W CB 0.531 29.949 29.460 -0.069 0.000 1.433 192 W HN 0.680 nan 8.180 nan 0.000 0.562 193 N N 3.072 121.783 118.700 0.018 0.000 2.468 193 N HA 0.233 4.973 4.740 -0.000 0.000 0.265 193 N C -1.205 174.154 175.510 -0.253 0.000 1.199 193 N CA -1.589 51.358 53.050 -0.172 0.000 0.928 193 N CB 1.305 39.679 38.487 -0.188 0.000 1.059 193 N HN 0.318 nan 8.380 nan 0.000 0.467 194 P HA 0.005 nan 4.420 nan 0.000 0.245 194 P C -0.657 175.942 177.300 -1.168 0.000 1.203 194 P CA 0.465 62.893 63.100 -1.120 0.000 0.792 194 P CB 0.086 30.795 31.700 -1.652 0.000 0.997 195 Y N 0.766 120.757 120.300 -0.516 0.000 2.556 195 Y HA 0.198 4.748 4.550 -0.000 0.000 0.352 195 Y C 0.735 176.439 175.900 -0.327 0.000 1.006 195 Y CA -1.386 56.389 58.100 -0.542 0.000 1.277 195 Y CB -0.265 38.001 38.460 -0.323 0.000 1.136 195 Y HN -0.130 nan 8.280 nan 0.000 0.523 196 Y N 0.948 121.189 120.300 -0.098 0.000 2.610 196 Y HA 0.268 4.817 4.550 -0.000 0.000 0.332 196 Y C 1.416 177.313 175.900 -0.005 0.000 1.201 196 Y CA -0.485 57.574 58.100 -0.069 0.000 1.465 196 Y CB -0.066 38.340 38.460 -0.091 0.000 1.283 196 Y HN 0.868 nan 8.280 nan 0.000 0.563 197 G N 1.281 110.177 108.800 0.161 0.000 2.148 197 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 197 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 197 G C 0.089 175.044 174.900 0.093 0.000 0.981 197 G CA 0.344 45.509 45.100 0.110 0.000 0.670 197 G HN 1.115 nan 8.290 nan 0.000 0.528 198 T N -3.701 110.911 114.554 0.096 0.000 2.865 198 T HA 0.617 4.967 4.350 -0.000 0.000 0.294 198 T C -0.809 173.985 174.700 0.156 0.000 1.119 198 T CA -0.620 61.545 62.100 0.108 0.000 1.007 198 T CB 2.535 71.440 68.868 0.062 0.000 1.225 198 T HN 0.956 nan 8.240 nan 0.000 0.515 199 W N 2.077 123.360 121.300 -0.028 0.000 2.318 199 W HA 0.495 5.155 4.660 -0.000 0.000 0.315 199 W C -1.517 174.970 176.519 -0.054 0.000 1.033 199 W CA -0.687 56.626 57.345 -0.052 0.000 1.275 199 W CB 1.016 30.446 29.460 -0.050 0.000 1.250 199 W HN 0.824 nan 8.180 nan 0.000 0.421 200 Q N 5.165 124.793 119.800 -0.287 0.000 2.414 200 Q HA 0.166 4.506 4.340 -0.000 0.000 0.256 200 Q C -0.451 175.312 176.000 -0.395 0.000 0.974 200 Q CA -0.659 55.016 55.803 -0.213 0.000 0.723 200 Q CB 2.706 31.411 28.738 -0.054 0.000 1.281 200 Q HN 0.147 nan 8.270 nan 0.000 0.470 201 V N 3.926 123.584 119.914 -0.427 0.000 2.540 201 V HA 0.053 4.172 4.120 -0.000 0.000 0.297 201 V C -1.888 174.091 176.094 -0.193 0.000 1.024 201 V CA -0.713 61.351 62.300 -0.394 0.000 1.105 201 V CB -0.142 31.563 31.823 -0.196 0.000 0.938 201 V HN 0.569 nan 8.190 nan 0.000 0.482 202 P HA 0.161 nan 4.420 nan 0.000 0.269 202 P C 0.999 178.264 177.300 -0.058 0.000 1.209 202 P CA 0.154 63.187 63.100 -0.111 0.000 0.776 202 P CB 0.833 32.463 31.700 -0.117 0.000 0.876 203 G N 2.718 111.486 108.800 -0.052 0.000 2.421 203 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 203 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 203 G C 0.678 175.566 174.900 -0.019 0.000 1.143 203 G CA -0.071 45.014 45.100 -0.025 0.000 0.784 203 G HN 0.575 nan 8.290 nan 0.000 0.541 204 I N 1.511 122.053 120.570 -0.047 0.000 2.996 204 I HA 0.113 4.282 4.170 -0.000 0.000 0.311 204 I C 1.163 177.278 176.117 -0.004 0.000 1.219 204 I CA -0.155 61.118 61.300 -0.045 0.000 1.452 204 I CB 0.710 38.635 38.000 -0.124 0.000 1.319 204 I HN 0.122 nan 8.210 nan 0.000 0.564 205 A N 8.593 131.423 122.820 0.016 0.000 3.046 205 A HA 0.372 4.691 4.320 -0.000 0.000 0.259 205 A C -0.158 177.450 177.584 0.041 0.000 1.843 205 A CA -0.050 52.005 52.037 0.031 0.000 1.451 205 A CB -1.003 18.016 19.000 0.031 0.000 1.025 205 A HN 0.653 nan 8.150 nan 0.000 0.625 206 L N 0.405 121.655 121.223 0.046 0.000 2.333 206 L HA 0.479 4.818 4.340 -0.000 0.000 0.269 206 L C -2.237 174.669 176.870 0.061 0.000 1.010 206 L CA -2.380 52.494 54.840 0.057 0.000 0.818 206 L CB 2.122 44.221 42.059 0.067 0.000 1.306 206 L HN 0.198 nan 8.230 nan 0.000 0.430 207 P HA 0.158 nan 4.420 nan 0.000 0.272 207 P C 0.029 177.349 177.300 0.032 0.000 1.240 207 P CA -0.467 62.651 63.100 0.030 0.000 0.791 207 P CB 0.631 32.346 31.700 0.024 0.000 0.978 208 K N 0.996 121.355 120.400 -0.068 0.000 2.113 208 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 208 K C 1.847 178.444 176.600 -0.006 0.000 1.047 208 K CA 1.869 58.021 56.287 -0.225 0.000 0.928 208 K CB -0.685 31.472 32.500 -0.571 0.000 0.716 208 K HN 0.472 nan 8.250 nan 0.000 0.446 209 A N 1.152 123.992 122.820 0.033 0.000 2.076 209 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 209 A C 1.565 179.276 177.584 0.211 0.000 1.160 209 A CA 1.415 53.522 52.037 0.116 0.000 0.653 209 A CB -0.202 18.855 19.000 0.095 0.000 0.801 209 A HN 0.382 nan 8.150 nan 0.000 0.455 210 Q N -1.113 118.815 119.800 0.213 0.000 2.172 210 Q HA 0.469 4.809 4.340 -0.000 0.000 0.217 210 Q C -0.793 175.399 176.000 0.320 0.000 0.832 210 Q CA -0.176 55.807 55.803 0.300 0.000 1.010 210 Q CB 0.580 29.429 28.738 0.186 0.000 1.133 210 Q HN 0.546 nan 8.270 nan 0.000 0.489 211 L N -0.637 120.773 121.223 0.313 0.000 2.333 211 L HA 0.563 4.902 4.340 -0.000 0.000 0.263 211 L C -0.311 176.707 176.870 0.246 0.000 1.014 211 L CA -0.911 54.093 54.840 0.273 0.000 0.820 211 L CB 2.265 44.485 42.059 0.269 0.000 1.352 211 L HN -0.202 nan 8.230 nan 0.000 0.421 212 S N 1.107 116.863 115.700 0.094 0.000 2.539 212 S HA 0.421 4.891 4.470 -0.000 0.000 0.235 212 S C -2.195 172.194 174.600 -0.351 0.000 1.326 212 S CA -1.245 56.916 58.200 -0.065 0.000 1.183 212 S CB 1.005 64.233 63.200 0.046 0.000 1.073 212 S HN 0.308 nan 8.310 nan 0.000 0.480 213 P HA 0.137 nan 4.420 nan 0.000 0.229 213 P C 0.071 176.849 177.300 -0.869 0.000 1.160 213 P CA 0.432 62.810 63.100 -1.203 0.000 0.777 213 P CB 0.159 30.330 31.700 -2.547 0.000 0.814 214 A N -0.008 122.453 122.820 -0.597 0.000 2.327 214 A HA 0.662 4.981 4.320 -0.000 0.000 0.283 214 A C -0.061 177.343 177.584 -0.299 0.000 1.127 214 A CA -0.094 51.812 52.037 -0.219 0.000 0.810 214 A CB 0.277 19.274 19.000 -0.004 0.000 1.066 214 A HN 0.142 nan 8.150 nan 0.000 0.492 215 A N 1.378 124.090 122.820 -0.180 0.000 2.459 215 A HA 0.668 4.987 4.320 -0.000 0.000 0.296 215 A C -0.577 177.009 177.584 0.002 0.000 1.039 215 A CA 0.056 52.053 52.037 -0.067 0.000 0.698 215 A CB 1.101 20.179 19.000 0.130 0.000 1.261 215 A HN 2.287 nan 8.150 nan 0.000 0.405 216 V N -0.707 119.172 119.914 -0.058 0.000 3.078 216 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 216 V C -0.539 175.505 176.094 -0.083 0.000 1.138 216 V CA -0.720 61.569 62.300 -0.017 0.000 1.007 216 V CB 1.921 33.717 31.823 -0.045 0.000 1.045 216 V HN 0.949 nan 8.190 nan 0.000 0.432 217 E N 2.137 122.284 120.200 -0.088 0.000 2.102 217 E HA 0.446 4.795 4.350 -0.000 0.000 0.263 217 E C -0.969 175.593 176.600 -0.063 0.000 0.894 217 E CA -0.985 55.291 56.400 -0.207 0.000 0.746 217 E CB 1.545 31.096 29.700 -0.249 0.000 1.129 217 E HN 0.762 nan 8.360 nan 0.000 0.416 218 I N 4.385 124.926 120.570 -0.048 0.000 2.742 218 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 218 I C 1.298 177.423 176.117 0.014 0.000 1.186 218 I CA 2.068 63.382 61.300 0.023 0.000 1.417 218 I CB 0.488 38.513 38.000 0.042 0.000 1.377 218 I HN 0.910 nan 8.210 nan 0.000 0.556 219 G N 5.487 114.308 108.800 0.036 0.000 2.399 219 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 219 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 219 G C 1.421 176.340 174.900 0.033 0.000 1.096 219 G CA 0.417 45.537 45.100 0.033 0.000 0.650 219 G HN 0.573 nan 8.290 nan 0.000 0.512 220 R N 0.876 121.392 120.500 0.028 0.000 2.074 220 R HA 0.163 4.503 4.340 -0.000 0.000 0.218 220 R C 0.708 177.038 176.300 0.050 0.000 1.137 220 R CA 1.424 57.547 56.100 0.038 0.000 0.998 220 R CB -0.341 29.983 30.300 0.041 0.000 0.895 220 R HN 0.376 nan 8.270 nan 0.000 0.442 221 T N 2.267 116.855 114.554 0.057 0.000 2.928 221 T HA -0.002 4.347 4.350 -0.000 0.000 0.305 221 T C 0.171 174.911 174.700 0.066 0.000 1.035 221 T CA 0.162 62.304 62.100 0.070 0.000 1.145 221 T CB 1.081 69.999 68.868 0.083 0.000 0.963 221 T HN 0.419 nan 8.240 nan 0.000 0.545 222 S N 3.521 119.258 115.700 0.061 0.000 2.558 222 S HA 0.078 4.547 4.470 -0.000 0.000 0.288 222 S C 1.260 175.899 174.600 0.064 0.000 1.318 222 S CA -0.571 57.661 58.200 0.054 0.000 1.056 222 S CB 0.568 63.795 63.200 0.045 0.000 0.853 222 S HN 0.700 nan 8.310 nan 0.000 0.505 223 R N 1.821 122.355 120.500 0.056 0.000 2.193 223 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 223 R C 2.253 178.589 176.300 0.059 0.000 1.110 223 R CA 1.389 57.526 56.100 0.062 0.000 0.988 223 R CB -0.451 29.875 30.300 0.042 0.000 0.871 223 R HN 0.751 nan 8.270 nan 0.000 0.458 224 S N -0.413 115.315 115.700 0.048 0.000 2.387 224 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 224 S C 1.788 176.421 174.600 0.055 0.000 1.026 224 S CA 1.467 59.691 58.200 0.041 0.000 0.972 224 S CB 0.014 63.231 63.200 0.029 0.000 0.814 224 S HN 0.345 nan 8.310 nan 0.000 0.477 225 T N 1.938 116.532 114.554 0.067 0.000 2.942 225 T HA 0.049 4.399 4.350 -0.000 0.000 0.265 225 T C 1.953 176.728 174.700 0.125 0.000 1.062 225 T CA 0.616 62.765 62.100 0.082 0.000 1.139 225 T CB -0.271 68.644 68.868 0.077 0.000 0.883 225 T HN 0.154 nan 8.240 nan 0.000 0.468 226 V N 1.942 121.942 119.914 0.143 0.000 2.287 226 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 226 V C 2.908 179.141 176.094 0.232 0.000 1.053 226 V CA 1.902 64.338 62.300 0.228 0.000 1.027 226 V CB -1.182 30.780 31.823 0.232 0.000 0.646 226 V HN 0.530 nan 8.190 nan 0.000 0.447 227 A N -0.168 122.734 122.820 0.136 0.000 1.877 227 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 227 A C 1.986 179.609 177.584 0.065 0.000 1.186 227 A CA 2.044 54.128 52.037 0.077 0.000 0.620 227 A CB -0.712 18.310 19.000 0.036 0.000 0.822 227 A HN 0.529 nan 8.150 nan 0.000 0.443 228 D N -0.085 120.354 120.400 0.064 0.000 2.144 228 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 228 D C 1.870 178.209 176.300 0.066 0.000 0.984 228 D CA 0.895 54.918 54.000 0.039 0.000 0.834 228 D CB -0.256 40.560 40.800 0.026 0.000 0.955 228 D HN 0.450 nan 8.370 nan 0.000 0.465 229 L N 0.180 121.497 121.223 0.156 0.000 2.109 229 L HA -0.048 4.291 4.340 -0.000 0.000 0.207 229 L C 2.405 179.497 176.870 0.370 0.000 1.086 229 L CA 0.929 55.935 54.840 0.277 0.000 0.760 229 L CB -0.277 41.974 42.059 0.320 0.000 0.910 229 L HN -0.020 nan 8.230 nan 0.000 0.437 230 A N -0.176 122.808 122.820 0.273 0.000 1.930 230 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 230 A C 2.404 179.992 177.584 0.006 0.000 1.175 230 A CA 1.367 53.400 52.037 -0.008 0.000 0.627 230 A CB -0.446 18.393 19.000 -0.268 0.000 0.815 230 A HN 0.284 nan 8.150 nan 0.000 0.443 231 R N -0.596 119.913 120.500 0.015 0.000 2.066 231 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 231 R C 2.472 178.765 176.300 -0.011 0.000 1.131 231 R CA 1.528 57.621 56.100 -0.011 0.000 0.955 231 R CB -0.251 30.037 30.300 -0.020 0.000 0.851 231 R HN 0.545 nan 8.270 nan 0.000 0.432 232 R N -0.273 120.200 120.500 -0.044 0.000 2.096 232 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 232 R C 1.729 178.004 176.300 -0.043 0.000 1.127 232 R CA 1.989 57.977 56.100 -0.186 0.000 0.968 232 R CB -0.276 29.729 30.300 -0.493 0.000 0.861 232 R HN 0.192 nan 8.270 nan 0.000 0.440 233 T N 0.361 115.049 114.554 0.225 0.000 2.607 233 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 233 T C 1.794 176.681 174.700 0.312 0.000 1.049 233 T CA 1.826 64.209 62.100 0.473 0.000 1.162 233 T CB -0.243 68.881 68.868 0.427 0.000 0.863 233 T HN 0.066 nan 8.240 nan 0.000 0.424 234 V N 1.816 121.822 119.914 0.153 0.000 2.343 234 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 234 V C 2.342 178.489 176.094 0.087 0.000 1.051 234 V CA 1.754 64.112 62.300 0.097 0.000 1.036 234 V CB -0.614 31.224 31.823 0.026 0.000 0.654 234 V HN 0.405 nan 8.190 nan 0.000 0.451 235 D N -0.034 120.400 120.400 0.057 0.000 2.144 235 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 235 D C 2.193 178.528 176.300 0.059 0.000 0.984 235 D CA 1.191 55.208 54.000 0.029 0.000 0.834 235 D CB -0.118 40.669 40.800 -0.022 0.000 0.955 235 D HN 0.536 nan 8.370 nan 0.000 0.465 236 E N -0.753 119.522 120.200 0.125 0.000 2.442 236 E HA 0.170 4.519 4.350 -0.000 0.000 0.195 236 E C 1.052 177.771 176.600 0.199 0.000 1.030 236 E CA 0.440 56.968 56.400 0.213 0.000 0.869 236 E CB 0.557 30.483 29.700 0.376 0.000 0.857 236 E HN 0.277 nan 8.360 nan 0.000 0.505 237 G N 1.159 110.067 108.800 0.180 0.000 2.132 237 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.234 237 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.234 237 G C -0.234 174.679 174.900 0.022 0.000 0.989 237 G CA -0.162 44.979 45.100 0.069 0.000 0.676 237 G HN 0.208 nan 8.290 nan 0.000 0.522 238 Y N -0.026 120.397 120.300 0.205 0.000 2.336 238 Y HA 0.432 4.982 4.550 -0.000 0.000 0.331 238 Y C 1.728 177.727 175.900 0.166 0.000 1.211 238 Y CA 0.986 59.200 58.100 0.189 0.000 1.346 238 Y CB 1.549 40.139 38.460 0.217 0.000 1.271 238 Y HN 0.080 nan 8.280 nan 0.000 0.538 239 G N 1.521 110.494 108.800 0.288 0.000 3.233 239 G HA2 0.346 4.306 3.960 -0.000 0.000 0.234 239 G HA3 0.346 4.306 3.960 -0.000 0.000 0.234 239 G C -0.657 174.390 174.900 0.245 0.000 1.137 239 G CA 0.054 45.298 45.100 0.240 0.000 0.763 239 G HN 0.350 nan 8.290 nan 0.000 0.549 240 V N -0.492 119.573 119.914 0.250 0.000 2.925 240 V HA 0.574 4.694 4.120 -0.000 0.000 0.311 240 V C -1.581 174.607 176.094 0.156 0.000 1.104 240 V CA -1.227 61.178 62.300 0.174 0.000 0.954 240 V CB 2.125 34.067 31.823 0.198 0.000 1.022 240 V HN 0.155 nan 8.190 nan 0.000 0.427 241 Y N 3.259 123.495 120.300 -0.107 0.000 2.386 241 Y HA 0.656 5.205 4.550 -0.000 0.000 0.334 241 Y C -1.276 174.407 175.900 -0.362 0.000 1.002 241 Y CA -0.872 57.101 58.100 -0.211 0.000 1.068 241 Y CB 1.597 39.901 38.460 -0.261 0.000 1.203 241 Y HN 0.485 nan 8.280 nan 0.000 0.443 242 L N 5.882 126.637 121.223 -0.779 0.000 2.282 242 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 242 L C -0.403 175.955 176.870 -0.854 0.000 1.033 242 L CA -0.095 54.234 54.840 -0.851 0.000 0.807 242 L CB 1.601 43.154 42.059 -0.844 0.000 1.209 242 L HN 0.739 nan 8.230 nan 0.000 0.423 243 T N 3.816 117.918 114.554 -0.753 0.000 2.807 243 T HA 0.571 4.920 4.350 -0.000 0.000 0.279 243 T C -0.934 173.346 174.700 -0.699 0.000 0.993 243 T CA -0.248 61.544 62.100 -0.514 0.000 0.970 243 T CB 1.036 69.805 68.868 -0.165 0.000 0.950 243 T HN 0.199 nan 8.240 nan 0.000 0.441 244 Y N 1.804 121.823 120.300 -0.469 0.000 2.485 244 Y HA 0.432 4.982 4.550 -0.000 0.000 0.345 244 Y C 0.878 176.525 175.900 -0.421 0.000 0.998 244 Y CA -1.013 56.754 58.100 -0.556 0.000 1.059 244 Y CB 1.268 39.125 38.460 -1.006 0.000 1.234 244 Y HN 0.699 nan 8.280 nan 0.000 0.461 245 N N 1.595 120.212 118.700 -0.139 0.000 2.708 245 N HA -0.200 4.539 4.740 -0.000 0.000 0.255 245 N C -1.459 174.000 175.510 -0.084 0.000 1.046 245 N CA 0.065 53.055 53.050 -0.100 0.000 0.715 245 N CB -0.865 37.556 38.487 -0.110 0.000 0.895 245 N HN 0.614 nan 8.380 nan 0.000 0.545 246 L N 1.267 122.424 121.223 -0.111 0.000 2.410 246 L HA 0.325 4.665 4.340 -0.000 0.000 0.273 246 L C 0.776 177.633 176.870 -0.021 0.000 1.152 246 L CA 0.007 54.792 54.840 -0.091 0.000 0.855 246 L CB 0.517 42.454 42.059 -0.204 0.000 1.129 246 L HN 0.383 nan 8.230 nan 0.000 0.463 247 D N 2.702 123.116 120.400 0.024 0.000 2.624 247 D HA 0.394 5.034 4.640 -0.000 0.000 0.257 247 D C 0.709 177.056 176.300 0.078 0.000 1.167 247 D CA -0.032 53.993 54.000 0.042 0.000 1.086 247 D CB 0.580 41.402 40.800 0.036 0.000 1.210 247 D HN 0.474 nan 8.370 nan 0.000 0.631 248 G N -1.618 107.221 108.800 0.066 0.000 3.042 248 G HA2 0.336 4.296 3.960 -0.000 0.000 0.212 248 G HA3 0.336 4.296 3.960 -0.000 0.000 0.212 248 G C 0.815 175.763 174.900 0.080 0.000 1.166 248 G CA 0.130 45.272 45.100 0.070 0.000 0.767 248 G HN 0.621 nan 8.290 nan 0.000 0.546 249 G N -0.182 108.669 108.800 0.085 0.000 2.684 249 G HA2 0.299 4.259 3.960 -0.000 0.000 0.255 249 G HA3 0.299 4.259 3.960 -0.000 0.000 0.255 249 G C -0.707 174.269 174.900 0.127 0.000 1.219 249 G CA -0.351 44.799 45.100 0.083 0.000 0.901 249 G HN 0.049 nan 8.290 nan 0.000 0.548 250 D N 0.028 120.493 120.400 0.110 0.000 2.422 250 D HA 0.148 4.788 4.640 -0.000 0.000 0.227 250 D C 0.725 177.124 176.300 0.165 0.000 1.190 250 D CA -0.431 53.654 54.000 0.142 0.000 0.905 250 D CB 0.342 41.193 40.800 0.085 0.000 1.034 250 D HN 0.107 nan 8.370 nan 0.000 0.507 251 R N 2.549 123.202 120.500 0.254 0.000 2.515 251 R HA 0.102 4.442 4.340 -0.000 0.000 0.294 251 R C 1.374 177.731 176.300 0.095 0.000 1.021 251 R CA -0.176 56.003 56.100 0.132 0.000 1.081 251 R CB -0.610 29.727 30.300 0.061 0.000 1.263 251 R HN 0.326 nan 8.270 nan 0.000 0.557 252 T N 1.282 115.975 114.554 0.231 0.000 2.653 252 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 252 T C 1.935 176.649 174.700 0.025 0.000 1.035 252 T CA 2.081 64.294 62.100 0.188 0.000 1.154 252 T CB 0.001 68.970 68.868 0.167 0.000 0.862 252 T HN 0.399 nan 8.240 nan 0.000 0.441 253 A N 1.610 124.444 122.820 0.023 0.000 1.933 253 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 253 A C 1.998 179.565 177.584 -0.028 0.000 1.175 253 A CA 2.036 54.069 52.037 -0.007 0.000 0.628 253 A CB -0.699 18.308 19.000 0.011 0.000 0.814 253 A HN 0.540 nan 8.150 nan 0.000 0.444 254 D N -0.622 119.770 120.400 -0.012 0.000 2.123 254 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 254 D C 1.828 178.111 176.300 -0.029 0.000 0.976 254 D CA 1.230 55.239 54.000 0.016 0.000 0.831 254 D CB -0.084 40.745 40.800 0.050 0.000 0.974 254 D HN 0.221 nan 8.370 nan 0.000 0.469 255 V N 0.325 120.131 119.914 -0.180 0.000 2.358 255 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 255 V C 2.283 177.923 176.094 -0.757 0.000 1.047 255 V CA 1.499 63.483 62.300 -0.526 0.000 1.035 255 V CB -0.442 31.021 31.823 -0.600 0.000 0.658 255 V HN 0.160 nan 8.190 nan 0.000 0.452 256 S N 0.123 115.593 115.700 -0.383 0.000 2.399 256 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 256 S C 2.256 176.694 174.600 -0.271 0.000 1.022 256 S CA 1.240 59.258 58.200 -0.303 0.000 0.983 256 S CB -0.442 62.668 63.200 -0.149 0.000 0.803 256 S HN 0.645 nan 8.310 nan 0.000 0.480 257 A N 1.666 124.377 122.820 -0.182 0.000 1.892 257 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 257 A C 1.969 179.513 177.584 -0.066 0.000 1.188 257 A CA 2.097 54.093 52.037 -0.069 0.000 0.631 257 A CB -0.904 18.114 19.000 0.030 0.000 0.822 257 A HN 0.702 nan 8.150 nan 0.000 0.447 258 F N 0.397 120.256 119.950 -0.152 0.000 2.387 258 F HA 0.063 4.590 4.527 -0.000 0.000 0.294 258 F C 2.238 177.801 175.800 -0.394 0.000 1.093 258 F CA 1.541 59.349 58.000 -0.321 0.000 1.420 258 F CB -1.335 37.378 39.000 -0.479 0.000 1.086 258 F HN 0.179 nan 8.300 nan 0.000 0.531 259 T N -1.269 112.783 114.554 -0.835 0.000 2.833 259 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 259 T C 1.953 176.498 174.700 -0.260 0.000 1.054 259 T CA 1.223 63.011 62.100 -0.520 0.000 1.135 259 T CB -0.631 67.981 68.868 -0.427 0.000 0.869 259 T HN 0.388 nan 8.240 nan 0.000 0.466 260 R N 0.847 121.217 120.500 -0.216 0.000 2.081 260 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 260 R C 2.679 178.912 176.300 -0.113 0.000 1.131 260 R CA 1.556 57.583 56.100 -0.122 0.000 0.960 260 R CB -0.148 30.093 30.300 -0.098 0.000 0.856 260 R HN 0.519 nan 8.270 nan 0.000 0.436 261 E N 0.493 120.607 120.200 -0.144 0.000 2.112 261 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 261 E C 2.171 178.666 176.600 -0.176 0.000 0.979 261 E CA 0.730 57.054 56.400 -0.127 0.000 0.814 261 E CB -0.030 29.605 29.700 -0.108 0.000 0.762 261 E HN 0.339 nan 8.360 nan 0.000 0.460 262 L N -0.498 120.525 121.223 -0.334 0.000 2.095 262 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 262 L C 1.700 178.317 176.870 -0.423 0.000 1.080 262 L CA 1.120 55.647 54.840 -0.521 0.000 0.759 262 L CB -0.164 41.277 42.059 -1.029 0.000 0.914 262 L HN 0.139 nan 8.230 nan 0.000 0.439 263 Y N -1.292 118.984 120.300 -0.041 0.000 2.426 263 Y HA 0.372 4.921 4.550 -0.000 0.000 0.249 263 Y C 1.667 177.543 175.900 -0.041 0.000 1.103 263 Y CA -0.147 57.931 58.100 -0.037 0.000 1.256 263 Y CB 0.093 38.523 38.460 -0.051 0.000 1.208 263 Y HN 0.164 nan 8.280 nan 0.000 0.519 264 G N 0.484 109.314 108.800 0.049 0.000 2.143 264 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.249 264 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.249 264 G C 0.181 175.088 174.900 0.011 0.000 0.981 264 G CA 0.484 45.595 45.100 0.020 0.000 0.665 264 G HN 0.437 nan 8.290 nan 0.000 0.528 265 S N 0.064 115.774 115.700 0.016 0.000 2.541 265 S HA 0.588 5.058 4.470 -0.000 0.000 0.280 265 S C 0.174 174.744 174.600 -0.049 0.000 1.112 265 S CA 0.189 58.383 58.200 -0.010 0.000 0.925 265 S CB 1.392 64.593 63.200 0.001 0.000 1.067 265 S HN 0.706 nan 8.310 nan 0.000 0.479 266 E N 2.899 123.064 120.200 -0.059 0.000 2.391 266 E HA 0.576 4.926 4.350 -0.000 0.000 0.255 266 E C -0.163 176.388 176.600 -0.083 0.000 1.187 266 E CA -0.607 55.741 56.400 -0.086 0.000 0.941 266 E CB 0.767 30.431 29.700 -0.060 0.000 1.010 266 E HN 0.584 nan 8.360 nan 0.000 0.458 267 A N 0.507 123.269 122.820 -0.097 0.000 2.320 267 A HA 0.565 4.885 4.320 -0.000 0.000 0.334 267 A C -0.211 177.379 177.584 0.011 0.000 1.147 267 A CA -0.456 51.547 52.037 -0.056 0.000 0.820 267 A CB 1.270 20.210 19.000 -0.101 0.000 1.218 267 A HN 0.620 nan 8.150 nan 0.000 0.482 268 V N -0.806 119.127 119.914 0.032 0.000 2.864 268 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 268 V C -0.286 175.812 176.094 0.007 0.000 1.073 268 V CA -0.994 61.318 62.300 0.020 0.000 0.956 268 V CB 1.608 33.424 31.823 -0.011 0.000 1.023 268 V HN 1.043 nan 8.190 nan 0.000 0.435 269 R N 1.815 122.279 120.500 -0.061 0.000 2.534 269 R HA 0.643 4.983 4.340 -0.000 0.000 0.301 269 R C 0.167 176.352 176.300 -0.192 0.000 0.961 269 R CA 0.090 56.030 56.100 -0.267 0.000 0.871 269 R CB 2.092 32.198 30.300 -0.323 0.000 1.170 269 R HN 1.121 nan 8.270 nan 0.000 0.446 270 T N 0.000 114.426 114.554 -0.214 0.000 3.816 270 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 270 T CA 0.000 62.024 62.100 -0.127 0.000 1.349 270 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658