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 1uct_1_A DATA FIRST_RESID 2 DATA SEQUENCE QEGDFPMPFI SAKSSPVIPL DGSVKIQcQA IREAYLTQLM IIKNSTYREI DATA SEQUENCE GRRLKXXXXT DPEFVIDHMD ANKAGRYQcQ YRIGHYRFRY SDTLELVVTG DATA SEQUENCE LYGKPFLSAD RGLVLMPGEN ISLTcSSAHI PFDRFSLAKE GELSLPQHQS DATA SEQUENCE GEHPANFSLG PVDLNVSGIY RcYGWYNRSP YLWSFPSNAL ELVVT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.041 176.000 0.068 0.000 1.003 2 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 2 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 3 E N 1.417 121.696 120.200 0.132 0.000 2.209 3 E HA -0.162 4.198 4.350 0.017 0.000 0.196 3 E C 1.761 178.408 176.600 0.079 0.000 0.993 3 E CA 1.470 57.984 56.400 0.192 0.000 0.819 3 E CB -0.021 29.766 29.700 0.146 0.000 0.745 3 E HN 0.590 nan 8.360 nan 0.000 0.477 4 G N 0.762 109.556 108.800 -0.011 0.000 2.470 4 G HA2 -0.226 3.744 3.960 0.017 0.000 0.220 4 G HA3 -0.226 3.744 3.960 0.017 0.000 0.220 4 G C 0.996 175.802 174.900 -0.155 0.000 1.121 4 G CA 0.739 45.808 45.100 -0.052 0.000 0.766 4 G HN 0.227 nan 8.290 nan 0.000 0.553 5 D N -0.118 120.062 120.400 -0.368 0.000 2.355 5 D HA 0.043 4.693 4.640 0.017 0.000 0.218 5 D C 0.082 175.950 176.300 -0.720 0.000 1.004 5 D CA 0.341 53.955 54.000 -0.644 0.000 0.880 5 D CB -0.002 40.214 40.800 -0.973 0.000 0.911 5 D HN 0.449 nan 8.370 nan 0.000 0.528 6 F N 1.658 121.614 119.950 0.011 0.000 2.523 6 F HA 0.272 4.809 4.527 0.017 0.000 0.322 6 F C -2.046 173.760 175.800 0.010 0.000 1.361 6 F CA -2.032 55.973 58.000 0.008 0.000 1.151 6 F CB 0.828 39.835 39.000 0.013 0.000 1.391 6 F HN -0.288 nan 8.300 nan 0.000 0.566 7 P HA 0.108 nan 4.420 nan 0.000 0.266 7 P C -0.391 176.958 177.300 0.082 0.000 1.195 7 P CA 0.252 63.402 63.100 0.083 0.000 0.768 7 P CB 1.106 32.833 31.700 0.046 0.000 0.838 8 M N 2.772 122.417 119.600 0.076 0.000 2.654 8 M HA 0.480 4.970 4.480 0.017 0.000 0.310 8 M C -2.294 174.017 176.300 0.018 0.000 1.211 8 M CA -2.348 52.980 55.300 0.047 0.000 0.947 8 M CB 0.834 33.481 32.600 0.078 0.000 1.647 8 M HN 0.112 nan 8.290 nan 0.000 0.481 9 P HA 0.126 nan 4.420 nan 0.000 0.271 9 P C -0.958 176.337 177.300 -0.008 0.000 1.216 9 P CA -0.220 62.795 63.100 -0.142 0.000 0.776 9 P CB 0.161 31.706 31.700 -0.258 0.000 0.881 10 F N 2.494 122.476 119.950 0.054 0.000 2.375 10 F HA 0.649 5.186 4.527 0.018 0.000 0.313 10 F C -0.161 175.685 175.800 0.077 0.000 1.176 10 F CA -1.392 56.643 58.000 0.057 0.000 1.142 10 F CB 0.128 39.150 39.000 0.038 0.000 1.275 10 F HN 0.197 nan 8.300 nan 0.000 0.544 11 I N 1.492 122.354 120.570 0.487 0.000 2.722 11 I HA 0.603 4.783 4.170 0.017 0.000 0.295 11 I C -1.401 174.862 176.117 0.244 0.000 1.161 11 I CA -0.296 61.207 61.300 0.339 0.000 1.032 11 I CB 1.979 40.078 38.000 0.166 0.000 1.244 11 I HN 1.037 nan 8.210 nan 0.000 0.421 12 S N 5.469 121.273 115.700 0.172 0.000 2.537 12 S HA 0.864 5.344 4.470 0.017 0.000 0.270 12 S C -0.830 173.772 174.600 0.003 0.000 1.142 12 S CA -0.615 57.606 58.200 0.035 0.000 0.870 12 S CB 1.584 64.743 63.200 -0.069 0.000 1.112 12 S HN 0.964 nan 8.310 nan 0.000 0.466 13 A N 2.026 124.820 122.820 -0.043 0.000 2.327 13 A HA 0.666 4.996 4.320 0.017 0.000 0.283 13 A C 0.800 178.351 177.584 -0.055 0.000 1.127 13 A CA -0.644 51.353 52.037 -0.067 0.000 0.810 13 A CB 0.441 19.384 19.000 -0.096 0.000 1.066 13 A HN 0.790 nan 8.150 nan 0.000 0.492 14 K N 0.516 120.887 120.400 -0.048 0.000 2.353 14 K HA 0.120 4.450 4.320 0.017 0.000 0.195 14 K C 0.415 176.985 176.600 -0.049 0.000 1.031 14 K CA 0.901 57.162 56.287 -0.042 0.000 1.079 14 K CB 0.301 32.785 32.500 -0.025 0.000 0.857 14 K HN 0.855 nan 8.250 nan 0.000 0.535 15 S N -1.129 114.534 115.700 -0.061 0.000 2.732 15 S HA 0.292 4.772 4.470 0.017 0.000 0.293 15 S C -0.215 174.339 174.600 -0.075 0.000 1.159 15 S CA -0.735 57.428 58.200 -0.062 0.000 0.847 15 S CB 1.750 64.914 63.200 -0.060 0.000 1.169 15 S HN -0.037 nan 8.310 nan 0.000 0.501 16 S N 2.283 117.940 115.700 -0.072 0.000 2.537 16 S HA 0.251 4.731 4.470 0.017 0.000 0.286 16 S C -1.471 173.056 174.600 -0.122 0.000 1.299 16 S CA -1.057 57.093 58.200 -0.083 0.000 1.067 16 S CB 0.230 63.393 63.200 -0.062 0.000 0.864 16 S HN 0.601 nan 8.310 nan 0.000 0.494 17 P HA 0.107 nan 4.420 nan 0.000 0.249 17 P C -0.387 176.753 177.300 -0.267 0.000 1.229 17 P CA 0.142 63.124 63.100 -0.197 0.000 0.788 17 P CB 0.080 31.672 31.700 -0.180 0.000 1.072 18 V N 2.287 122.053 119.914 -0.247 0.000 2.294 18 V HA 0.287 4.417 4.120 0.017 0.000 0.272 18 V C 0.353 176.322 176.094 -0.208 0.000 1.027 18 V CA -0.419 61.679 62.300 -0.336 0.000 0.823 18 V CB 0.936 32.581 31.823 -0.297 0.000 1.030 18 V HN -0.080 nan 8.190 nan 0.000 0.457 19 I N 7.937 128.376 120.570 -0.218 0.000 2.406 19 I HA 0.436 4.616 4.170 0.017 0.000 0.290 19 I C -2.181 173.887 176.117 -0.081 0.000 0.999 19 I CA -2.197 59.026 61.300 -0.127 0.000 1.124 19 I CB 2.514 40.432 38.000 -0.137 0.000 1.289 19 I HN 0.381 nan 8.210 nan 0.000 0.441 20 P HA -0.018 nan 4.420 nan 0.000 0.269 20 P C -0.408 176.883 177.300 -0.014 0.000 1.215 20 P CA -0.441 62.666 63.100 0.011 0.000 0.780 20 P CB 0.932 32.672 31.700 0.068 0.000 0.898 21 L N 2.499 123.709 121.223 -0.022 0.000 2.559 21 L HA -0.049 4.301 4.340 0.017 0.000 0.282 21 L C 1.030 177.913 176.870 0.021 0.000 1.232 21 L CA 1.511 56.343 54.840 -0.014 0.000 0.885 21 L CB -1.475 40.568 42.059 -0.026 0.000 1.131 21 L HN 0.653 nan 8.230 nan 0.000 0.498 22 D N 1.290 121.707 120.400 0.029 0.000 3.046 22 D HA -0.161 4.489 4.640 0.017 0.000 0.210 22 D C 0.625 176.924 176.300 -0.002 0.000 1.124 22 D CA 1.387 55.424 54.000 0.062 0.000 0.986 22 D CB -1.189 39.669 40.800 0.098 0.000 1.118 22 D HN 0.949 nan 8.370 nan 0.000 0.416 23 G N -1.045 107.739 108.800 -0.028 0.000 2.494 23 G HA2 0.585 4.555 3.960 0.017 0.000 0.270 23 G HA3 0.585 4.555 3.960 0.017 0.000 0.270 23 G C -0.036 174.801 174.900 -0.106 0.000 1.423 23 G CA 0.401 45.463 45.100 -0.063 0.000 1.055 23 G HN 0.881 nan 8.290 nan 0.000 0.536 24 S N -3.196 112.441 115.700 -0.104 0.000 2.638 24 S HA 0.729 5.209 4.470 0.017 0.000 0.274 24 S C -1.319 173.220 174.600 -0.101 0.000 1.157 24 S CA -0.592 57.540 58.200 -0.113 0.000 0.826 24 S CB 1.863 64.982 63.200 -0.135 0.000 1.139 24 S HN 1.500 nan 8.310 nan 0.000 0.474 25 V N 0.086 119.938 119.914 -0.103 0.000 3.178 25 V HA 0.749 4.879 4.120 0.017 0.000 0.302 25 V C -1.804 174.238 176.094 -0.088 0.000 1.262 25 V CA -0.718 61.517 62.300 -0.108 0.000 1.030 25 V CB 2.237 33.967 31.823 -0.156 0.000 1.074 25 V HN 1.183 nan 8.190 nan 0.000 0.438 26 K N 4.165 124.521 120.400 -0.073 0.000 2.270 26 K HA 0.797 5.127 4.320 0.017 0.000 0.255 26 K C -1.599 174.981 176.600 -0.034 0.000 0.936 26 K CA -0.598 55.666 56.287 -0.038 0.000 0.809 26 K CB 1.725 34.206 32.500 -0.031 0.000 1.131 26 K HN 0.671 nan 8.250 nan 0.000 0.427 27 I N 2.442 123.024 120.570 0.020 0.000 2.730 27 I HA 0.277 4.457 4.170 0.017 0.000 0.298 27 I C -0.999 175.217 176.117 0.165 0.000 1.089 27 I CA -0.776 60.548 61.300 0.041 0.000 1.041 27 I CB 2.430 40.405 38.000 -0.042 0.000 1.235 27 I HN 0.602 nan 8.210 nan 0.000 0.423 28 Q N 4.323 124.224 119.800 0.168 0.000 2.347 28 Q HA 0.565 4.915 4.340 0.017 0.000 0.271 28 Q C -1.941 174.242 176.000 0.305 0.000 1.064 28 Q CA -0.517 55.429 55.803 0.239 0.000 0.800 28 Q CB 2.368 31.227 28.738 0.201 0.000 1.304 28 Q HN 0.756 nan 8.270 nan 0.000 0.438 29 c N 2.587 121.352 118.600 0.276 0.000 2.456 29 c HA 0.380 4.961 4.570 0.017 0.000 0.325 29 c C -0.146 173.909 174.090 -0.057 0.000 1.217 29 c CA -0.518 55.905 56.329 0.156 0.000 1.687 29 c CB 1.726 44.309 42.510 0.121 0.000 2.270 29 c HN 0.905 nan 8.230 nan 0.000 0.499 30 Q N 1.776 121.238 119.800 -0.563 0.000 2.337 30 Q HA 0.452 4.802 4.340 0.017 0.000 0.270 30 Q C 0.106 175.962 176.000 -0.240 0.000 1.002 30 Q CA -0.111 55.181 55.803 -0.852 0.000 0.888 30 Q CB 0.726 28.626 28.738 -1.396 0.000 1.222 30 Q HN 0.897 nan 8.270 nan 0.000 0.400 31 A N 4.825 127.550 122.820 -0.158 0.000 2.407 31 A HA 0.377 4.707 4.320 0.017 0.000 0.248 31 A C -0.408 177.109 177.584 -0.112 0.000 1.082 31 A CA -0.118 51.895 52.037 -0.040 0.000 0.785 31 A CB 0.291 19.272 19.000 -0.031 0.000 1.020 31 A HN 0.811 nan 8.150 nan 0.000 0.489 32 I N 2.861 123.382 120.570 -0.082 0.000 2.466 32 I HA 0.207 4.387 4.170 0.017 0.000 0.279 32 I C 1.097 177.169 176.117 -0.076 0.000 1.033 32 I CA -0.428 60.762 61.300 -0.183 0.000 1.123 32 I CB 1.548 39.306 38.000 -0.402 0.000 1.237 32 I HN 0.894 nan 8.210 nan 0.000 0.460 33 R N 2.924 123.385 120.500 -0.064 0.000 2.133 33 R HA -0.220 4.130 4.340 0.017 0.000 0.247 33 R C 0.929 177.216 176.300 -0.022 0.000 1.151 33 R CA 1.673 57.753 56.100 -0.034 0.000 0.971 33 R CB -0.054 30.227 30.300 -0.031 0.000 0.866 33 R HN 0.574 nan 8.270 nan 0.000 0.447 34 E N 0.168 120.347 120.200 -0.035 0.000 2.511 34 E HA 0.077 4.437 4.350 0.017 0.000 0.196 34 E C -0.136 176.462 176.600 -0.004 0.000 1.066 34 E CA 0.307 56.697 56.400 -0.017 0.000 0.871 34 E CB 0.401 30.084 29.700 -0.028 0.000 0.863 34 E HN 0.290 nan 8.360 nan 0.000 0.520 35 A N 0.772 123.581 122.820 -0.017 0.000 2.404 35 A HA 0.172 4.502 4.320 0.017 0.000 0.273 35 A C 0.371 177.930 177.584 -0.041 0.000 1.144 35 A CA -0.412 51.597 52.037 -0.046 0.000 0.806 35 A CB -0.165 18.844 19.000 0.015 0.000 1.080 35 A HN 0.430 nan 8.150 nan 0.000 0.509 36 Y N 2.100 122.384 120.300 -0.028 0.000 2.457 36 Y HA 0.434 4.994 4.550 0.018 0.000 0.292 36 Y C 0.037 175.916 175.900 -0.034 0.000 1.125 36 Y CA -0.124 57.955 58.100 -0.035 0.000 1.254 36 Y CB -0.091 38.339 38.460 -0.051 0.000 1.012 36 Y HN 0.417 nan 8.280 nan 0.000 0.555 37 L N 0.332 121.252 121.223 -0.505 0.000 2.482 37 L HA 0.671 5.021 4.340 0.017 0.000 0.263 37 L C -1.411 175.246 176.870 -0.356 0.000 0.957 37 L CA -0.453 54.171 54.840 -0.359 0.000 0.836 37 L CB 2.485 44.303 42.059 -0.402 0.000 1.324 37 L HN 0.008 nan 8.230 nan 0.000 0.406 38 T N 3.751 118.164 114.554 -0.235 0.000 2.848 38 T HA 0.669 5.029 4.350 0.017 0.000 0.285 38 T C -1.081 173.515 174.700 -0.173 0.000 0.995 38 T CA -0.497 61.412 62.100 -0.318 0.000 0.970 38 T CB 1.632 70.360 68.868 -0.232 0.000 0.976 38 T HN 0.637 nan 8.240 nan 0.000 0.441 39 Q N 1.479 121.084 119.800 -0.325 0.000 2.389 39 Q HA 0.552 4.902 4.340 0.017 0.000 0.277 39 Q C -1.410 174.277 176.000 -0.521 0.000 1.082 39 Q CA -1.118 54.532 55.803 -0.254 0.000 0.810 39 Q CB 2.876 31.482 28.738 -0.220 0.000 1.374 39 Q HN 0.461 nan 8.270 nan 0.000 0.422 40 L N 2.469 123.216 121.223 -0.793 0.000 2.319 40 L HA 0.410 4.760 4.340 0.017 0.000 0.280 40 L C -1.225 175.468 176.870 -0.294 0.000 1.099 40 L CA 0.397 54.785 54.840 -0.752 0.000 0.828 40 L CB 0.588 41.981 42.059 -1.110 0.000 1.150 40 L HN 0.566 nan 8.230 nan 0.000 0.442 41 M N 6.465 125.982 119.600 -0.137 0.000 2.535 41 M HA 0.454 4.944 4.480 0.017 0.000 0.314 41 M C -0.625 175.601 176.300 -0.123 0.000 1.153 41 M CA -0.519 54.756 55.300 -0.041 0.000 0.924 41 M CB 1.712 34.378 32.600 0.110 0.000 1.710 41 M HN 0.631 nan 8.290 nan 0.000 0.451 42 I N 2.750 123.128 120.570 -0.319 0.000 2.460 42 I HA 0.564 4.744 4.170 0.017 0.000 0.298 42 I C -1.230 174.624 176.117 -0.439 0.000 0.989 42 I CA -0.871 59.986 61.300 -0.738 0.000 1.173 42 I CB 1.321 38.809 38.000 -0.853 0.000 1.338 42 I HN 0.663 nan 8.210 nan 0.000 0.456 43 I N 7.071 127.346 120.570 -0.492 0.000 2.412 43 I HA 0.426 4.606 4.170 0.017 0.000 0.296 43 I C -0.596 175.283 176.117 -0.397 0.000 0.987 43 I CA -0.748 60.229 61.300 -0.538 0.000 1.180 43 I CB 1.236 38.859 38.000 -0.628 0.000 1.340 43 I HN 0.334 nan 8.210 nan 0.000 0.455 44 K N 5.873 126.067 120.400 -0.344 0.000 2.579 44 K HA 0.420 4.750 4.320 0.017 0.000 0.250 44 K C -0.244 176.236 176.600 -0.199 0.000 0.952 44 K CA -0.601 55.553 56.287 -0.221 0.000 0.857 44 K CB 1.365 33.765 32.500 -0.166 0.000 1.123 44 K HN 0.727 nan 8.250 nan 0.000 0.433 45 N N 0.862 119.469 118.700 -0.155 0.000 1.424 45 N HA -0.248 4.502 4.740 0.017 0.000 0.147 45 N C 0.109 175.512 175.510 -0.179 0.000 0.709 45 N CA 1.554 54.531 53.050 -0.121 0.000 1.052 45 N CB -0.940 37.497 38.487 -0.084 0.000 1.281 45 N HN 0.478 nan 8.380 nan 0.000 0.478 46 S N 0.416 116.022 115.700 -0.155 0.000 2.711 46 S HA 0.318 4.798 4.470 0.017 0.000 0.247 46 S C -0.669 173.829 174.600 -0.170 0.000 1.079 46 S CA -0.121 57.971 58.200 -0.179 0.000 1.050 46 S CB 0.545 63.702 63.200 -0.072 0.000 0.885 46 S HN 0.406 nan 8.310 nan 0.000 0.498 47 T N 1.535 115.953 114.554 -0.227 0.000 2.797 47 T HA 0.513 4.873 4.350 0.017 0.000 0.279 47 T C -1.145 173.398 174.700 -0.263 0.000 0.991 47 T CA -0.175 61.847 62.100 -0.130 0.000 0.979 47 T CB 0.770 69.594 68.868 -0.072 0.000 0.943 47 T HN 0.156 nan 8.240 nan 0.000 0.444 48 Y N 2.108 122.384 120.300 -0.040 0.000 2.360 48 Y HA 0.585 5.144 4.550 0.016 0.000 0.337 48 Y C 0.882 176.741 175.900 -0.067 0.000 1.039 48 Y CA -0.869 57.193 58.100 -0.064 0.000 1.109 48 Y CB 1.313 39.771 38.460 -0.004 0.000 1.201 48 Y HN 0.324 nan 8.280 nan 0.000 0.458 49 R N 1.834 122.344 120.500 0.017 0.000 2.621 49 R HA 0.347 4.697 4.340 0.017 0.000 0.292 49 R C -1.048 175.229 176.300 -0.039 0.000 0.969 49 R CA -1.260 54.829 56.100 -0.018 0.000 0.887 49 R CB 1.903 32.170 30.300 -0.055 0.000 1.180 49 R HN 0.608 nan 8.270 nan 0.000 0.450 50 E N 2.106 122.285 120.200 -0.034 0.000 2.413 50 E HA 0.178 4.538 4.350 0.017 0.000 0.263 50 E C -0.318 176.264 176.600 -0.030 0.000 1.015 50 E CA 0.386 56.758 56.400 -0.046 0.000 0.916 50 E CB 0.644 30.324 29.700 -0.034 0.000 0.947 50 E HN 0.406 nan 8.360 nan 0.000 0.440 51 I N 0.222 120.780 120.570 -0.020 0.000 3.004 51 I HA 0.607 4.787 4.170 0.017 0.000 0.305 51 I C -0.214 175.932 176.117 0.047 0.000 1.312 51 I CA 0.015 61.331 61.300 0.026 0.000 0.992 51 I CB 1.616 39.655 38.000 0.064 0.000 1.282 51 I HN 0.674 nan 8.210 nan 0.000 0.449 52 G N 4.167 113.010 108.800 0.071 0.000 2.796 52 G HA2 -0.172 3.798 3.960 0.017 0.000 0.571 52 G HA3 -0.172 3.798 3.960 0.017 0.000 0.571 52 G C -1.124 173.854 174.900 0.130 0.000 1.370 52 G CA -0.168 44.990 45.100 0.097 0.000 0.856 52 G HN 0.950 nan 8.290 nan 0.000 0.538 53 R N -0.213 120.374 120.500 0.145 0.000 2.439 53 R HA 0.630 4.980 4.340 0.017 0.000 0.310 53 R C 0.340 176.691 176.300 0.086 0.000 0.955 53 R CA -0.961 55.201 56.100 0.103 0.000 0.853 53 R CB 0.956 31.284 30.300 0.046 0.000 1.171 53 R HN 0.722 nan 8.270 nan 0.000 0.449 54 R N 4.363 124.877 120.500 0.024 0.000 2.442 54 R HA 0.176 4.526 4.340 0.017 0.000 0.291 54 R C -0.816 175.348 176.300 -0.226 0.000 1.069 54 R CA 0.034 55.974 56.100 -0.267 0.000 1.022 54 R CB 0.392 30.561 30.300 -0.218 0.000 0.976 54 R HN 0.581 nan 8.270 nan 0.000 0.443 55 L N 5.591 126.630 121.223 -0.306 0.000 2.331 55 L HA 0.320 4.670 4.340 0.017 0.000 0.278 55 L C 0.481 177.249 176.870 -0.170 0.000 1.106 55 L CA -0.359 54.370 54.840 -0.184 0.000 0.824 55 L CB 0.852 42.813 42.059 -0.163 0.000 1.142 55 L HN 0.584 nan 8.230 nan 0.000 0.443 62 D N 5.239 125.651 120.400 0.020 0.000 2.371 62 D HA 0.223 4.873 4.640 0.017 0.000 0.256 62 D C -1.897 174.406 176.300 0.005 0.000 1.193 62 D CA -1.134 52.882 54.000 0.027 0.000 0.881 62 D CB 1.087 41.949 40.800 0.104 0.000 1.143 62 D HN 0.219 nan 8.370 nan 0.000 0.473 63 P HA -0.012 nan 4.420 nan 0.000 0.264 63 P C -0.382 176.828 177.300 -0.151 0.000 1.183 63 P CA 0.306 63.326 63.100 -0.134 0.000 0.763 63 P CB 1.037 32.683 31.700 -0.090 0.000 0.807 64 E N 1.914 121.878 120.200 -0.394 0.000 2.238 64 E HA 0.550 4.910 4.350 0.017 0.000 0.267 64 E C -0.794 175.440 176.600 -0.610 0.000 0.887 64 E CA -0.475 55.764 56.400 -0.267 0.000 0.769 64 E CB 1.261 30.883 29.700 -0.131 0.000 1.187 64 E HN 0.322 nan 8.360 nan 0.000 0.416 65 F N 0.162 120.084 119.950 -0.047 0.000 2.620 65 F HA 0.557 5.094 4.527 0.017 0.000 0.320 65 F C -0.340 175.422 175.800 -0.063 0.000 1.069 65 F CA -1.025 56.942 58.000 -0.055 0.000 0.953 65 F CB 1.514 40.477 39.000 -0.062 0.000 1.322 65 F HN 0.090 nan 8.300 nan 0.000 0.479 66 V N 2.796 122.786 119.914 0.127 0.000 2.686 66 V HA 0.473 4.603 4.120 0.017 0.000 0.306 66 V C -0.640 175.472 176.094 0.030 0.000 1.065 66 V CA -0.725 61.597 62.300 0.037 0.000 0.894 66 V CB 2.196 34.019 31.823 -0.001 0.000 1.004 66 V HN 0.540 nan 8.190 nan 0.000 0.424 67 I N 4.095 124.654 120.570 -0.018 0.000 2.362 67 I HA 0.461 4.641 4.170 0.017 0.000 0.289 67 I C -0.524 175.566 176.117 -0.045 0.000 0.994 67 I CA -0.366 60.923 61.300 -0.019 0.000 1.158 67 I CB 1.505 39.472 38.000 -0.055 0.000 1.315 67 I HN 0.530 nan 8.210 nan 0.000 0.451 68 D N 3.816 124.199 120.400 -0.027 0.000 2.326 68 D HA 0.299 4.949 4.640 0.017 0.000 0.251 68 D C -0.264 175.995 176.300 -0.067 0.000 1.023 68 D CA -0.406 53.519 54.000 -0.126 0.000 0.966 68 D CB 0.948 41.673 40.800 -0.126 0.000 1.156 68 D HN 0.527 nan 8.370 nan 0.000 0.494 69 H N -0.418 118.648 119.070 -0.008 0.000 2.591 69 H HA -0.157 4.409 4.556 0.017 0.000 0.325 69 H C 0.114 175.436 175.328 -0.010 0.000 1.096 69 H CA 0.071 56.115 56.048 -0.005 0.000 1.108 69 H CB -1.095 28.666 29.762 -0.001 0.000 1.590 69 H HN 0.150 nan 8.280 nan 0.000 0.399 70 M N 2.445 122.057 119.600 0.021 0.000 2.238 70 M HA 0.093 4.584 4.480 0.017 0.000 0.350 70 M C 0.679 176.987 176.300 0.014 0.000 1.321 70 M CA 0.593 55.896 55.300 0.004 0.000 1.097 70 M CB 0.227 32.801 32.600 -0.044 0.000 1.713 70 M HN 0.610 nan 8.290 nan 0.000 0.455 71 D N 1.159 121.566 120.400 0.012 0.000 2.592 71 D HA 0.600 5.250 4.640 0.017 0.000 0.263 71 D C 0.568 176.862 176.300 -0.010 0.000 1.132 71 D CA -0.619 53.383 54.000 0.004 0.000 0.996 71 D CB 0.460 41.269 40.800 0.015 0.000 1.442 71 D HN 0.419 nan 8.370 nan 0.000 0.486 72 A N 0.262 123.074 122.820 -0.013 0.000 1.958 72 A HA -0.281 4.049 4.320 0.017 0.000 0.221 72 A C 1.654 179.230 177.584 -0.013 0.000 1.178 72 A CA 1.718 53.748 52.037 -0.012 0.000 0.642 72 A CB -1.010 17.985 19.000 -0.008 0.000 0.816 72 A HN 0.598 nan 8.150 nan 0.000 0.453 73 N N -0.264 118.427 118.700 -0.016 0.000 2.453 73 N HA -0.081 4.669 4.740 0.017 0.000 0.183 73 N C 1.086 176.569 175.510 -0.045 0.000 1.041 73 N CA 1.128 54.161 53.050 -0.029 0.000 0.900 73 N CB -0.165 38.307 38.487 -0.026 0.000 0.961 73 N HN 0.611 nan 8.380 nan 0.000 0.443 74 K N 0.193 120.581 120.400 -0.019 0.000 2.374 74 K HA 0.262 4.592 4.320 0.017 0.000 0.196 74 K C 0.211 176.829 176.600 0.030 0.000 1.023 74 K CA -0.241 56.055 56.287 0.016 0.000 1.103 74 K CB 0.758 33.297 32.500 0.065 0.000 0.848 74 K HN 0.016 nan 8.250 nan 0.000 0.528 75 A N 1.199 123.994 122.820 -0.043 0.000 2.331 75 A HA 0.674 5.004 4.320 0.017 0.000 0.283 75 A C 0.584 178.033 177.584 -0.225 0.000 1.142 75 A CA 0.381 52.364 52.037 -0.090 0.000 0.812 75 A CB 0.512 19.483 19.000 -0.049 0.000 1.074 75 A HN 0.347 nan 8.150 nan 0.000 0.497 76 G N 1.303 109.804 108.800 -0.497 0.000 2.291 76 G HA2 0.235 4.205 3.960 0.017 0.000 0.249 76 G HA3 0.235 4.205 3.960 0.017 0.000 0.249 76 G C -0.996 173.457 174.900 -0.745 0.000 1.340 76 G CA -0.980 43.535 45.100 -0.975 0.000 1.017 76 G HN 0.818 nan 8.290 nan 0.000 0.470 77 R N -0.387 119.761 120.500 -0.585 0.000 2.312 77 R HA 0.642 4.992 4.340 0.017 0.000 0.311 77 R C -1.332 174.797 176.300 -0.286 0.000 1.004 77 R CA -0.327 55.592 56.100 -0.302 0.000 0.902 77 R CB 1.111 31.277 30.300 -0.222 0.000 1.073 77 R HN 0.452 nan 8.270 nan 0.000 0.457 78 Y N 0.832 121.038 120.300 -0.156 0.000 2.485 78 Y HA 0.383 4.943 4.550 0.016 0.000 0.345 78 Y C -0.028 175.856 175.900 -0.027 0.000 0.998 78 Y CA -0.686 57.354 58.100 -0.099 0.000 1.059 78 Y CB 2.391 40.771 38.460 -0.133 0.000 1.234 78 Y HN 0.370 nan 8.280 nan 0.000 0.461 79 Q N 1.191 121.094 119.800 0.171 0.000 2.340 79 Q HA 0.443 4.793 4.340 0.017 0.000 0.276 79 Q C -1.560 174.462 176.000 0.036 0.000 1.048 79 Q CA -0.739 55.154 55.803 0.151 0.000 0.832 79 Q CB 2.756 31.646 28.738 0.254 0.000 1.373 79 Q HN 0.706 nan 8.270 nan 0.000 0.409 80 c N 1.694 120.247 118.600 -0.079 0.000 2.539 80 c HA 0.290 4.871 4.570 0.017 0.000 0.392 80 c C 0.038 173.862 174.090 -0.443 0.000 1.269 80 c CA 0.020 56.134 56.329 -0.358 0.000 2.250 80 c CB 0.740 42.958 42.510 -0.488 0.000 2.584 80 c HN 0.692 nan 8.230 nan 0.000 0.589 81 Q N 1.888 121.298 119.800 -0.650 0.000 2.331 81 Q HA 0.463 4.813 4.340 0.017 0.000 0.267 81 Q C -1.926 173.547 176.000 -0.879 0.000 1.006 81 Q CA -0.356 54.941 55.803 -0.844 0.000 0.818 81 Q CB 0.964 29.227 28.738 -0.792 0.000 1.276 81 Q HN 0.759 nan 8.270 nan 0.000 0.450 82 Y N 2.106 122.035 120.300 -0.619 0.000 2.341 82 Y HA 0.462 5.022 4.550 0.016 0.000 0.337 82 Y C -0.140 175.468 175.900 -0.487 0.000 1.014 82 Y CA -0.786 57.035 58.100 -0.465 0.000 1.111 82 Y CB 1.425 39.684 38.460 -0.336 0.000 1.194 82 Y HN 0.384 nan 8.280 nan 0.000 0.462 83 R N 4.363 124.613 120.500 -0.418 0.000 2.295 83 R HA 0.652 5.002 4.340 0.017 0.000 0.324 83 R C -1.312 174.777 176.300 -0.353 0.000 0.968 83 R CA -0.580 55.290 56.100 -0.385 0.000 0.837 83 R CB 1.307 31.191 30.300 -0.695 0.000 1.133 83 R HN 0.654 nan 8.270 nan 0.000 0.450 84 I N 2.213 122.745 120.570 -0.065 0.000 2.447 84 I HA 0.387 4.567 4.170 0.017 0.000 0.287 84 I C 0.752 176.897 176.117 0.045 0.000 1.023 84 I CA -0.293 61.007 61.300 -0.001 0.000 1.083 84 I CB 1.948 39.910 38.000 -0.062 0.000 1.245 84 I HN 0.869 nan 8.210 nan 0.000 0.434 85 G N 4.128 112.992 108.800 0.106 0.000 2.645 85 G HA2 -0.291 3.679 3.960 0.017 0.000 0.246 85 G HA3 -0.291 3.679 3.960 0.017 0.000 0.246 85 G C 0.188 175.050 174.900 -0.063 0.000 1.322 85 G CA 0.242 45.325 45.100 -0.028 0.000 0.898 85 G HN 0.780 nan 8.290 nan 0.000 0.573 86 H N -0.615 118.535 119.070 0.133 0.000 2.512 86 H HA 0.245 4.811 4.556 0.017 0.000 0.279 86 H C 1.641 177.100 175.328 0.218 0.000 0.999 86 H CA 2.248 58.397 56.048 0.169 0.000 1.283 86 H CB 0.022 29.884 29.762 0.167 0.000 1.421 86 H HN 0.663 nan 8.280 nan 0.000 0.554 87 Y N -2.634 117.727 120.300 0.102 0.000 2.791 87 Y HA 0.452 5.012 4.550 0.017 0.000 0.263 87 Y C -0.322 175.513 175.900 -0.110 0.000 1.089 87 Y CA -0.848 57.238 58.100 -0.023 0.000 1.253 87 Y CB 0.347 38.795 38.460 -0.021 0.000 1.360 87 Y HN -0.224 nan 8.280 nan 0.000 0.569 88 R N 1.601 121.794 120.500 -0.512 0.000 2.393 88 R HA 0.540 4.890 4.340 0.017 0.000 0.310 88 R C -1.535 174.769 176.300 0.007 0.000 0.968 88 R CA -0.532 55.346 56.100 -0.370 0.000 0.867 88 R CB 1.753 31.792 30.300 -0.434 0.000 1.124 88 R HN 0.191 nan 8.270 nan 0.000 0.450 89 F N 2.608 122.456 119.950 -0.171 0.000 2.546 89 F HA 0.561 5.098 4.527 0.017 0.000 0.320 89 F C 0.639 176.278 175.800 -0.268 0.000 1.076 89 F CA -1.222 56.630 58.000 -0.248 0.000 0.928 89 F CB 2.233 41.095 39.000 -0.230 0.000 1.189 89 F HN 0.409 nan 8.300 nan 0.000 0.465 90 R N 1.013 121.368 120.500 -0.241 0.000 2.817 90 R HA 0.684 5.034 4.340 0.017 0.000 0.268 90 R C -2.374 173.628 176.300 -0.497 0.000 1.027 90 R CA -0.933 55.047 56.100 -0.198 0.000 0.928 90 R CB 2.056 32.302 30.300 -0.090 0.000 1.228 90 R HN 0.525 nan 8.270 nan 0.000 0.469 91 Y N -0.472 119.864 120.300 0.059 0.000 2.605 91 Y HA 0.449 5.009 4.550 0.017 0.000 0.343 91 Y C 0.357 176.355 175.900 0.164 0.000 1.036 91 Y CA -0.783 57.371 58.100 0.091 0.000 1.065 91 Y CB 2.354 40.778 38.460 -0.060 0.000 1.288 91 Y HN 0.892 nan 8.280 nan 0.000 0.481 92 S N -0.554 115.368 115.700 0.369 0.000 2.661 92 S HA 0.227 4.707 4.470 0.017 0.000 0.265 92 S C -0.170 174.546 174.600 0.194 0.000 1.225 92 S CA -0.765 57.594 58.200 0.264 0.000 0.986 92 S CB 0.963 64.297 63.200 0.223 0.000 1.008 92 S HN 0.680 nan 8.310 nan 0.000 0.565 93 D N -0.035 120.459 120.400 0.155 0.000 2.380 93 D HA 0.290 4.940 4.640 0.017 0.000 0.254 93 D C -0.298 176.078 176.300 0.126 0.000 1.288 93 D CA 0.253 54.333 54.000 0.133 0.000 1.008 93 D CB 0.749 41.625 40.800 0.127 0.000 1.099 93 D HN 0.619 nan 8.370 nan 0.000 0.537 94 T N 0.833 115.448 114.554 0.102 0.000 2.867 94 T HA 0.475 4.836 4.350 0.017 0.000 0.282 94 T C -0.353 174.390 174.700 0.072 0.000 1.000 94 T CA -0.560 61.593 62.100 0.088 0.000 1.042 94 T CB 1.236 70.144 68.868 0.067 0.000 0.973 94 T HN 0.223 nan 8.240 nan 0.000 0.465 95 L N 2.287 123.550 121.223 0.067 0.000 2.342 95 L HA 0.610 4.960 4.340 0.017 0.000 0.271 95 L C -0.742 176.135 176.870 0.012 0.000 1.008 95 L CA -0.388 54.467 54.840 0.026 0.000 0.818 95 L CB 1.747 43.800 42.059 -0.010 0.000 1.296 95 L HN 0.610 nan 8.230 nan 0.000 0.427 96 E N 4.939 125.121 120.200 -0.030 0.000 2.187 96 E HA 0.559 4.919 4.350 0.017 0.000 0.268 96 E C -1.422 175.090 176.600 -0.146 0.000 0.896 96 E CA -0.588 55.765 56.400 -0.079 0.000 0.766 96 E CB 2.157 31.885 29.700 0.047 0.000 1.142 96 E HN 0.501 nan 8.360 nan 0.000 0.408 97 L N 2.824 123.921 121.223 -0.209 0.000 2.365 97 L HA 0.578 4.928 4.340 0.017 0.000 0.273 97 L C -0.336 176.357 176.870 -0.294 0.000 1.000 97 L CA -1.237 53.452 54.840 -0.252 0.000 0.819 97 L CB 1.716 43.633 42.059 -0.237 0.000 1.284 97 L HN 0.357 nan 8.230 nan 0.000 0.418 98 V N 1.029 120.678 119.914 -0.441 0.000 2.815 98 V HA 0.735 4.865 4.120 0.017 0.000 0.314 98 V C -0.452 175.364 176.094 -0.463 0.000 1.064 98 V CA -0.658 61.278 62.300 -0.606 0.000 0.952 98 V CB 2.164 33.093 31.823 -1.490 0.000 1.020 98 V HN 0.417 nan 8.190 nan 0.000 0.439 99 V N 3.239 122.954 119.914 -0.332 0.000 2.555 99 V HA 0.724 4.854 4.120 0.017 0.000 0.302 99 V C 0.524 176.538 176.094 -0.132 0.000 1.038 99 V CA 0.327 62.513 62.300 -0.190 0.000 0.887 99 V CB 1.882 33.642 31.823 -0.105 0.000 0.991 99 V HN 1.286 nan 8.190 nan 0.000 0.434 100 T N 0.111 114.613 114.554 -0.085 0.000 2.949 100 T HA 0.747 5.107 4.350 0.017 0.000 0.287 100 T C 0.743 175.351 174.700 -0.154 0.000 1.034 100 T CA 0.058 62.166 62.100 0.013 0.000 1.018 100 T CB 1.752 70.707 68.868 0.145 0.000 1.135 100 T HN 1.848 nan 8.240 nan 0.000 0.532 101 G N 0.007 108.586 108.800 -0.369 0.000 2.163 101 G HA2 -0.156 3.814 3.960 0.017 0.000 0.213 101 G HA3 -0.156 3.814 3.960 0.017 0.000 0.213 101 G C 0.431 174.915 174.900 -0.693 0.000 0.991 101 G CA 0.039 44.430 45.100 -1.181 0.000 0.653 101 G HN 0.651 nan 8.290 nan 0.000 0.518 102 L N -0.416 120.665 121.223 -0.238 0.000 2.607 102 L HA 0.476 4.827 4.340 0.017 0.000 0.228 102 L C 0.438 177.145 176.870 -0.271 0.000 1.123 102 L CA 0.265 54.963 54.840 -0.237 0.000 0.890 102 L CB -1.288 40.582 42.059 -0.315 0.000 1.103 102 L HN 0.411 nan 8.230 nan 0.000 0.468 103 Y N -1.205 119.245 120.300 0.250 0.000 2.597 103 Y HA 0.601 5.161 4.550 0.018 0.000 0.340 103 Y C 1.000 177.221 175.900 0.534 0.000 1.097 103 Y CA -1.312 57.049 58.100 0.435 0.000 1.037 103 Y CB 0.856 39.738 38.460 0.703 0.000 1.305 103 Y HN -0.071 nan 8.280 nan 0.000 0.463 104 G N 1.356 110.543 108.800 0.646 0.000 2.491 104 G HA2 0.267 4.237 3.960 0.017 0.000 0.238 104 G HA3 0.267 4.237 3.960 0.017 0.000 0.238 104 G C -0.576 174.751 174.900 0.712 0.000 1.277 104 G CA -0.761 44.609 45.100 0.450 0.000 0.851 104 G HN 0.656 nan 8.290 nan 0.000 0.573 105 K N 2.694 123.427 120.400 0.555 0.000 2.295 105 K HA 0.357 4.687 4.320 0.017 0.000 0.270 105 K C -2.370 174.568 176.600 0.563 0.000 1.011 105 K CA -1.176 55.410 56.287 0.497 0.000 0.953 105 K CB 1.183 33.887 32.500 0.341 0.000 0.956 105 K HN 0.266 nan 8.250 nan 0.000 0.477 106 P HA 0.221 nan 4.420 nan 0.000 0.306 106 P C -1.284 176.218 177.300 0.336 0.000 1.309 106 P CA -0.528 62.817 63.100 0.409 0.000 0.759 106 P CB 0.445 32.368 31.700 0.371 0.000 1.314 107 F N -0.047 119.962 119.950 0.099 0.000 2.520 107 F HA 0.521 5.059 4.527 0.018 0.000 0.322 107 F C -1.246 174.537 175.800 -0.029 0.000 1.103 107 F CA -1.209 56.814 58.000 0.038 0.000 0.926 107 F CB 1.315 40.340 39.000 0.041 0.000 1.154 107 F HN 0.014 nan 8.300 nan 0.000 0.453 108 L N 5.850 126.586 121.223 -0.812 0.000 2.296 108 L HA 0.696 5.046 4.340 0.017 0.000 0.286 108 L C -0.706 175.664 176.870 -0.834 0.000 1.023 108 L CA 0.003 54.480 54.840 -0.605 0.000 0.812 108 L CB 1.200 43.034 42.059 -0.375 0.000 1.223 108 L HN 0.695 nan 8.230 nan 0.000 0.421 109 S N 3.440 118.881 115.700 -0.431 0.000 2.709 109 S HA 1.021 5.501 4.470 0.017 0.000 0.302 109 S C -0.617 173.888 174.600 -0.159 0.000 1.127 109 S CA -0.417 57.629 58.200 -0.258 0.000 0.905 109 S CB 1.631 64.828 63.200 -0.005 0.000 1.151 109 S HN 0.984 nan 8.310 nan 0.000 0.510 110 A N 0.336 123.097 122.820 -0.099 0.000 2.423 110 A HA 0.708 5.038 4.320 0.017 0.000 0.304 110 A C -0.030 177.517 177.584 -0.061 0.000 1.104 110 A CA -0.491 51.491 52.037 -0.091 0.000 0.757 110 A CB 1.062 20.009 19.000 -0.089 0.000 1.313 110 A HN 0.907 nan 8.150 nan 0.000 0.423 111 D N -0.386 119.975 120.400 -0.065 0.000 2.349 111 D HA 0.126 4.776 4.640 0.017 0.000 0.214 111 D C 0.449 176.726 176.300 -0.039 0.000 1.063 111 D CA 0.213 54.183 54.000 -0.050 0.000 0.847 111 D CB 0.057 40.823 40.800 -0.057 0.000 0.933 111 D HN 0.676 nan 8.370 nan 0.000 0.513 112 R N -2.038 118.438 120.500 -0.041 0.000 2.756 112 R HA 0.582 4.932 4.340 0.017 0.000 0.273 112 R C 0.089 176.371 176.300 -0.030 0.000 1.030 112 R CA -0.876 55.206 56.100 -0.031 0.000 0.887 112 R CB 0.089 30.370 30.300 -0.031 0.000 1.274 112 R HN -0.145 nan 8.270 nan 0.000 0.461 113 G N 0.400 109.187 108.800 -0.021 0.000 2.484 113 G HA2 0.200 4.170 3.960 0.017 0.000 0.235 113 G HA3 0.200 4.170 3.960 0.017 0.000 0.235 113 G C 0.418 175.305 174.900 -0.022 0.000 1.282 113 G CA -0.678 44.412 45.100 -0.017 0.000 0.857 113 G HN 0.474 nan 8.290 nan 0.000 0.571 114 L N 1.234 122.446 121.223 -0.018 0.000 2.554 114 L HA 0.093 4.443 4.340 0.017 0.000 0.226 114 L C 0.500 177.366 176.870 -0.006 0.000 1.137 114 L CA 0.006 54.834 54.840 -0.019 0.000 0.863 114 L CB -0.077 41.974 42.059 -0.014 0.000 0.985 114 L HN 0.162 nan 8.230 nan 0.000 0.451 115 V N 2.253 122.165 119.914 -0.003 0.000 2.318 115 V HA 0.310 4.440 4.120 0.017 0.000 0.271 115 V C -0.095 175.998 176.094 -0.001 0.000 1.030 115 V CA -0.272 62.030 62.300 0.002 0.000 0.844 115 V CB 1.120 32.945 31.823 0.004 0.000 1.015 115 V HN 0.054 nan 8.190 nan 0.000 0.460 116 L N 4.924 126.148 121.223 0.000 0.000 2.301 116 L HA 0.680 5.030 4.340 0.017 0.000 0.264 116 L C -0.074 176.798 176.870 0.002 0.000 1.016 116 L CA -0.596 54.242 54.840 -0.002 0.000 0.821 116 L CB 1.615 43.670 42.059 -0.008 0.000 1.346 116 L HN 0.388 nan 8.230 nan 0.000 0.429 117 M N 1.153 120.753 119.600 0.001 0.000 2.409 117 M HA 0.441 4.931 4.480 0.017 0.000 0.329 117 M C -2.341 173.962 176.300 0.004 0.000 1.180 117 M CA -1.573 53.728 55.300 0.003 0.000 1.053 117 M CB 1.436 34.037 32.600 0.001 0.000 1.586 117 M HN 0.226 nan 8.290 nan 0.000 0.461 118 P HA 0.029 nan 4.420 nan 0.000 0.264 118 P C 0.639 177.942 177.300 0.006 0.000 1.183 118 P CA 1.073 64.178 63.100 0.008 0.000 0.763 118 P CB 0.472 32.177 31.700 0.009 0.000 0.807 119 G N 1.583 110.387 108.800 0.007 0.000 2.258 119 G HA2 -0.216 3.754 3.960 0.017 0.000 0.233 119 G HA3 -0.216 3.754 3.960 0.017 0.000 0.233 119 G C 0.184 175.084 174.900 0.001 0.000 1.006 119 G CA -0.300 44.802 45.100 0.005 0.000 0.620 119 G HN 0.549 nan 8.290 nan 0.000 0.511 120 E N 0.912 121.111 120.200 -0.002 0.000 2.392 120 E HA 0.354 4.714 4.350 0.017 0.000 0.256 120 E C -0.077 176.517 176.600 -0.011 0.000 1.145 120 E CA -0.288 56.108 56.400 -0.007 0.000 0.929 120 E CB 0.372 30.066 29.700 -0.009 0.000 0.998 120 E HN 0.348 nan 8.360 nan 0.000 0.442 121 N N 1.050 119.739 118.700 -0.017 0.000 2.430 121 N HA 0.564 5.315 4.740 0.017 0.000 0.298 121 N C -0.762 174.725 175.510 -0.038 0.000 1.130 121 N CA -0.418 52.617 53.050 -0.025 0.000 0.894 121 N CB 1.980 40.453 38.487 -0.023 0.000 1.209 121 N HN 0.402 nan 8.380 nan 0.000 0.503 122 I N -0.386 120.153 120.570 -0.052 0.000 2.787 122 I HA 0.251 4.431 4.170 0.017 0.000 0.294 122 I C -1.358 174.704 176.117 -0.091 0.000 1.365 122 I CA -0.322 60.935 61.300 -0.072 0.000 1.029 122 I CB 1.871 39.820 38.000 -0.085 0.000 1.313 122 I HN 0.295 nan 8.210 nan 0.000 0.431 123 S N 6.915 122.558 115.700 -0.096 0.000 2.519 123 S HA 0.641 5.121 4.470 0.017 0.000 0.309 123 S C -0.753 173.777 174.600 -0.117 0.000 1.100 123 S CA -0.606 57.531 58.200 -0.105 0.000 1.059 123 S CB 1.522 64.664 63.200 -0.098 0.000 1.008 123 S HN 0.387 nan 8.310 nan 0.000 0.478 124 L N 2.595 123.749 121.223 -0.115 0.000 2.322 124 L HA 0.604 4.954 4.340 0.017 0.000 0.279 124 L C -0.061 176.782 176.870 -0.044 0.000 1.036 124 L CA -0.491 54.282 54.840 -0.112 0.000 0.807 124 L CB 1.697 43.650 42.059 -0.176 0.000 1.226 124 L HN 0.506 nan 8.230 nan 0.000 0.433 125 T N 0.946 115.438 114.554 -0.102 0.000 2.848 125 T HA 0.249 4.609 4.350 0.017 0.000 0.285 125 T C -0.895 173.684 174.700 -0.202 0.000 0.995 125 T CA -0.330 61.674 62.100 -0.159 0.000 0.970 125 T CB 1.620 70.377 68.868 -0.184 0.000 0.976 125 T HN 0.583 nan 8.240 nan 0.000 0.441 126 c N 4.349 122.774 118.600 -0.291 0.000 2.329 126 c HA 0.871 5.451 4.570 0.017 0.000 0.329 126 c C 0.235 173.815 174.090 -0.849 0.000 1.275 126 c CA -0.207 55.860 56.329 -0.436 0.000 1.726 126 c CB -0.844 41.465 42.510 -0.336 0.000 2.291 126 c HN 1.039 nan 8.230 nan 0.000 0.514 127 S N 3.423 118.813 115.700 -0.515 0.000 2.618 127 S HA 0.802 5.282 4.470 0.017 0.000 0.277 127 S C -0.927 173.755 174.600 0.137 0.000 1.138 127 S CA -0.568 57.353 58.200 -0.464 0.000 0.844 127 S CB 1.712 64.763 63.200 -0.248 0.000 1.127 127 S HN 0.995 nan 8.310 nan 0.000 0.474 128 S N -0.255 115.764 115.700 0.532 0.000 2.557 128 S HA 0.684 5.164 4.470 0.017 0.000 0.291 128 S C 0.086 174.761 174.600 0.124 0.000 1.116 128 S CA -0.202 58.179 58.200 0.303 0.000 0.992 128 S CB 1.309 64.692 63.200 0.305 0.000 1.028 128 S HN 1.495 nan 8.310 nan 0.000 0.484 129 A N 4.164 127.019 122.820 0.057 0.000 2.423 129 A HA 0.306 4.636 4.320 0.017 0.000 0.246 129 A C 0.905 178.528 177.584 0.066 0.000 1.278 129 A CA 0.088 52.159 52.037 0.055 0.000 0.903 129 A CB -0.412 18.634 19.000 0.077 0.000 0.997 129 A HN 0.968 nan 8.150 nan 0.000 0.510 130 H N -1.653 117.456 119.070 0.065 0.000 5.245 130 H HA 0.421 4.987 4.556 0.017 0.000 0.096 130 H C 0.194 175.485 175.328 -0.062 0.000 1.319 130 H CA -0.737 55.322 56.048 0.018 0.000 0.437 130 H CB -0.513 29.285 29.762 0.059 0.000 1.673 130 H HN 0.116 nan 8.280 nan 0.000 0.157 131 I N 4.404 124.966 120.570 -0.013 0.000 2.775 131 I HA -0.012 4.168 4.170 0.017 0.000 0.290 131 I C -1.884 173.902 176.117 -0.553 0.000 1.203 131 I CA -1.267 59.889 61.300 -0.239 0.000 1.433 131 I CB 0.700 38.540 38.000 -0.268 0.000 1.354 131 I HN 0.317 nan 8.210 nan 0.000 0.579 132 P HA 0.192 nan 4.420 nan 0.000 0.219 132 P C -0.501 176.499 177.300 -0.500 0.000 1.847 132 P CA -0.355 62.528 63.100 -0.362 0.000 1.059 132 P CB -0.315 31.257 31.700 -0.212 0.000 1.900 133 F N 1.222 120.829 119.950 -0.573 0.000 2.650 133 F HA -0.103 4.434 4.527 0.018 0.000 0.355 133 F C 1.860 177.108 175.800 -0.921 0.000 1.163 133 F CA 0.670 57.993 58.000 -1.128 0.000 1.374 133 F CB 0.206 38.444 39.000 -1.269 0.000 1.065 133 F HN 0.183 nan 8.300 nan 0.000 0.616 134 D N 0.700 120.596 120.400 -0.839 0.000 2.162 134 D HA 0.004 4.654 4.640 0.017 0.000 0.203 134 D C 0.766 176.703 176.300 -0.606 0.000 0.967 134 D CA 1.316 54.999 54.000 -0.528 0.000 0.840 134 D CB 0.239 40.803 40.800 -0.392 0.000 0.972 134 D HN 0.331 nan 8.370 nan 0.000 0.482 135 R N -0.651 119.227 120.500 -1.037 0.000 2.836 135 R HA 0.527 4.877 4.340 0.017 0.000 0.269 135 R C -1.127 174.336 176.300 -1.395 0.000 1.010 135 R CA -0.649 54.756 56.100 -1.159 0.000 0.930 135 R CB 1.453 30.665 30.300 -1.812 0.000 1.218 135 R HN -0.108 nan 8.270 nan 0.000 0.473 136 F N -0.413 119.202 119.950 -0.558 0.000 2.565 136 F HA 0.436 4.972 4.527 0.015 0.000 0.313 136 F C -0.087 175.722 175.800 0.015 0.000 1.091 136 F CA -0.526 57.308 58.000 -0.278 0.000 0.915 136 F CB 2.636 41.590 39.000 -0.076 0.000 1.208 136 F HN 0.271 nan 8.300 nan 0.000 0.453 137 S N 2.573 118.378 115.700 0.175 0.000 2.542 137 S HA 0.681 5.161 4.470 0.017 0.000 0.293 137 S C -1.634 172.940 174.600 -0.044 0.000 1.089 137 S CA -0.614 57.642 58.200 0.094 0.000 0.961 137 S CB 2.173 65.366 63.200 -0.012 0.000 1.062 137 S HN 0.505 nan 8.310 nan 0.000 0.483 138 L N 2.897 123.931 121.223 -0.315 0.000 2.298 138 L HA 0.805 5.156 4.340 0.017 0.000 0.284 138 L C -0.301 176.592 176.870 0.038 0.000 1.013 138 L CA -0.205 54.457 54.840 -0.297 0.000 0.824 138 L CB 0.544 42.112 42.059 -0.818 0.000 1.221 138 L HN 0.796 nan 8.230 nan 0.000 0.418 139 A N 5.128 128.061 122.820 0.189 0.000 2.325 139 A HA 0.630 4.960 4.320 0.017 0.000 0.333 139 A C -0.738 176.894 177.584 0.080 0.000 1.155 139 A CA -0.724 51.437 52.037 0.206 0.000 0.814 139 A CB 0.878 20.098 19.000 0.366 0.000 1.206 139 A HN 0.655 nan 8.150 nan 0.000 0.482 140 K N 2.053 122.420 120.400 -0.055 0.000 2.274 140 K HA 0.245 4.575 4.320 0.017 0.000 0.262 140 K C -0.201 176.288 176.600 -0.185 0.000 0.961 140 K CA -0.308 55.771 56.287 -0.347 0.000 0.833 140 K CB 0.991 33.230 32.500 -0.435 0.000 1.102 140 K HN 0.898 nan 8.250 nan 0.000 0.436 141 E N 2.027 122.120 120.200 -0.179 0.000 2.467 141 E HA -0.030 4.331 4.350 0.017 0.000 0.264 141 E C 0.612 177.158 176.600 -0.089 0.000 1.020 141 E CA 1.604 57.953 56.400 -0.086 0.000 0.945 141 E CB 0.269 29.927 29.700 -0.069 0.000 0.942 141 E HN 0.883 nan 8.360 nan 0.000 0.449 142 G N 3.284 112.051 108.800 -0.055 0.000 2.241 142 G HA2 -0.295 3.675 3.960 0.017 0.000 0.244 142 G HA3 -0.295 3.675 3.960 0.017 0.000 0.244 142 G C 0.013 174.882 174.900 -0.052 0.000 0.998 142 G CA 0.280 45.348 45.100 -0.053 0.000 0.621 142 G HN 0.618 nan 8.290 nan 0.000 0.519 143 E N 0.009 120.178 120.200 -0.053 0.000 2.413 143 E HA 0.420 4.780 4.350 0.017 0.000 0.263 143 E C 1.108 177.680 176.600 -0.047 0.000 1.015 143 E CA -0.055 56.319 56.400 -0.045 0.000 0.916 143 E CB 0.615 30.296 29.700 -0.032 0.000 0.947 143 E HN 0.334 nan 8.360 nan 0.000 0.440 144 L N 1.384 122.578 121.223 -0.049 0.000 2.693 144 L HA 0.162 4.512 4.340 0.017 0.000 0.235 144 L C 0.257 177.091 176.870 -0.061 0.000 1.127 144 L CA 0.112 54.917 54.840 -0.059 0.000 0.914 144 L CB 0.415 42.437 42.059 -0.061 0.000 1.193 144 L HN 0.266 nan 8.230 nan 0.000 0.502 145 S N -0.349 115.322 115.700 -0.049 0.000 2.634 145 S HA 0.561 5.041 4.470 0.017 0.000 0.296 145 S C -0.160 174.418 174.600 -0.037 0.000 1.104 145 S CA -0.631 57.544 58.200 -0.042 0.000 0.920 145 S CB 2.303 65.489 63.200 -0.024 0.000 1.111 145 S HN -0.011 nan 8.310 nan 0.000 0.493 146 L N 3.092 124.293 121.223 -0.036 0.000 2.499 146 L HA 0.196 4.546 4.340 0.017 0.000 0.281 146 L C -1.796 175.112 176.870 0.064 0.000 1.234 146 L CA -1.285 53.545 54.840 -0.017 0.000 0.839 146 L CB -0.209 41.839 42.059 -0.018 0.000 1.104 146 L HN 0.401 nan 8.230 nan 0.000 0.500 147 P HA -0.016 nan 4.420 nan 0.000 0.267 147 P C -0.435 176.934 177.300 0.115 0.000 1.200 147 P CA -0.140 63.043 63.100 0.138 0.000 0.772 147 P CB 0.745 32.563 31.700 0.197 0.000 0.855 148 Q N 0.217 120.037 119.800 0.033 0.000 2.402 148 Q HA -0.016 4.334 4.340 0.017 0.000 0.206 148 Q C 0.074 176.060 176.000 -0.024 0.000 0.919 148 Q CA 0.569 56.361 55.803 -0.018 0.000 0.923 148 Q CB 0.022 28.698 28.738 -0.104 0.000 1.048 148 Q HN 0.673 nan 8.270 nan 0.000 0.515 149 H N 0.866 119.983 119.070 0.078 0.000 2.846 149 H HA 0.234 4.800 4.556 0.016 0.000 0.278 149 H C -0.322 175.087 175.328 0.134 0.000 1.117 149 H CA 0.146 56.246 56.048 0.088 0.000 1.406 149 H CB 0.496 30.168 29.762 -0.150 0.000 1.445 149 H HN -0.008 nan 8.280 nan 0.000 0.469 150 Q N 1.976 122.053 119.800 0.463 0.000 2.397 150 Q HA 0.555 4.905 4.340 0.017 0.000 0.275 150 Q C -1.125 175.126 176.000 0.418 0.000 1.090 150 Q CA -0.896 55.169 55.803 0.436 0.000 0.809 150 Q CB 2.812 31.744 28.738 0.324 0.000 1.362 150 Q HN 0.580 nan 8.270 nan 0.000 0.431 151 S N -0.269 115.600 115.700 0.282 0.000 2.537 151 S HA 0.615 5.095 4.470 0.017 0.000 0.271 151 S C -0.388 174.200 174.600 -0.021 0.000 1.148 151 S CA -0.063 58.180 58.200 0.073 0.000 0.868 151 S CB 1.400 64.524 63.200 -0.127 0.000 1.115 151 S HN 0.742 nan 8.310 nan 0.000 0.461 152 G N 1.864 110.629 108.800 -0.059 0.000 3.337 152 G HA2 0.288 4.258 3.960 0.017 0.000 0.246 152 G HA3 0.288 4.258 3.960 0.017 0.000 0.246 152 G C -0.059 174.818 174.900 -0.037 0.000 1.131 152 G CA -0.358 44.686 45.100 -0.093 0.000 0.773 152 G HN 0.689 nan 8.290 nan 0.000 0.544 153 E N 0.499 120.677 120.200 -0.036 0.000 2.248 153 E HA 0.349 4.709 4.350 0.017 0.000 0.272 153 E C -1.216 175.392 176.600 0.013 0.000 1.008 153 E CA -0.704 55.676 56.400 -0.033 0.000 0.856 153 E CB 1.794 31.430 29.700 -0.108 0.000 1.120 153 E HN 0.110 nan 8.360 nan 0.000 0.397 154 H N 2.056 121.097 119.070 -0.048 0.000 2.924 154 H HA 0.334 4.901 4.556 0.018 0.000 0.333 154 H C -2.513 172.757 175.328 -0.098 0.000 0.979 154 H CA -1.868 54.145 56.048 -0.058 0.000 1.326 154 H CB 1.296 31.109 29.762 0.085 0.000 1.600 154 H HN 0.337 nan 8.280 nan 0.000 0.520 155 P HA 0.314 nan 4.420 nan 0.000 0.275 155 P C -1.058 175.925 177.300 -0.528 0.000 1.228 155 P CA -0.511 62.157 63.100 -0.721 0.000 0.786 155 P CB 0.786 32.185 31.700 -0.501 0.000 0.927 156 A N 2.798 125.201 122.820 -0.695 0.000 2.269 156 A HA 0.320 4.651 4.320 0.017 0.000 0.302 156 A C -0.167 176.978 177.584 -0.732 0.000 1.266 156 A CA -0.541 51.115 52.037 -0.634 0.000 0.894 156 A CB -0.186 18.497 19.000 -0.529 0.000 1.147 156 A HN 0.515 nan 8.150 nan 0.000 0.537 157 N N 1.591 119.867 118.700 -0.707 0.000 2.430 157 N HA 0.581 5.332 4.740 0.017 0.000 0.292 157 N C -1.576 173.474 175.510 -0.768 0.000 1.051 157 N CA 0.127 52.842 53.050 -0.559 0.000 0.917 157 N CB 1.383 39.674 38.487 -0.326 0.000 1.164 157 N HN 0.469 nan 8.380 nan 0.000 0.484 158 F N 0.167 120.000 119.950 -0.195 0.000 2.496 158 F HA 0.252 4.785 4.527 0.011 0.000 0.341 158 F C 0.579 176.224 175.800 -0.259 0.000 1.134 158 F CA -0.730 57.125 58.000 -0.242 0.000 0.968 158 F CB 1.381 40.161 39.000 -0.366 0.000 1.205 158 F HN 0.138 nan 8.300 nan 0.000 0.436 159 S N 3.712 119.379 115.700 -0.056 0.000 2.499 159 S HA 0.374 4.854 4.470 0.017 0.000 0.275 159 S C 0.945 175.506 174.600 -0.065 0.000 1.257 159 S CA -0.477 57.686 58.200 -0.061 0.000 1.050 159 S CB 0.590 63.771 63.200 -0.031 0.000 0.937 159 S HN 0.611 nan 8.310 nan 0.000 0.490 160 L N 2.621 123.792 121.223 -0.087 0.000 2.693 160 L HA 0.312 4.662 4.340 0.017 0.000 0.235 160 L C 1.319 178.187 176.870 -0.002 0.000 1.127 160 L CA -0.216 54.587 54.840 -0.062 0.000 0.914 160 L CB -0.229 41.741 42.059 -0.148 0.000 1.193 160 L HN 0.670 nan 8.230 nan 0.000 0.502 161 G N 0.031 108.825 108.800 -0.010 0.000 2.613 161 G HA2 0.483 4.454 3.960 0.017 0.000 0.303 161 G HA3 0.483 4.454 3.960 0.017 0.000 0.303 161 G C -2.536 172.373 174.900 0.016 0.000 1.312 161 G CA -1.055 44.047 45.100 0.003 0.000 1.036 161 G HN -0.113 nan 8.290 nan 0.000 0.513 162 P HA 0.203 nan 4.420 nan 0.000 0.265 162 P C 0.459 177.768 177.300 0.015 0.000 1.222 162 P CA -0.300 62.806 63.100 0.009 0.000 0.767 162 P CB 0.751 32.457 31.700 0.010 0.000 0.801 163 V N 1.152 121.073 119.914 0.011 0.000 3.237 163 V HA 0.449 4.579 4.120 0.017 0.000 0.305 163 V C 0.107 176.214 176.094 0.022 0.000 1.096 163 V CA -0.150 62.161 62.300 0.019 0.000 1.130 163 V CB 0.827 32.657 31.823 0.012 0.000 1.048 163 V HN 0.641 nan 8.190 nan 0.000 0.484 164 D N 0.674 121.093 120.400 0.031 0.000 2.677 164 D HA 0.345 4.996 4.640 0.017 0.000 0.298 164 D C 0.621 176.942 176.300 0.035 0.000 1.250 164 D CA -0.639 53.378 54.000 0.028 0.000 0.888 164 D CB 0.941 41.757 40.800 0.028 0.000 1.397 164 D HN 0.345 nan 8.370 nan 0.000 0.461 165 L N -0.444 120.796 121.223 0.029 0.000 2.189 165 L HA -0.144 4.206 4.340 0.017 0.000 0.214 165 L C 1.521 178.413 176.870 0.037 0.000 1.097 165 L CA 1.381 56.238 54.840 0.029 0.000 0.764 165 L CB -0.940 41.131 42.059 0.020 0.000 0.900 165 L HN 0.419 nan 8.230 nan 0.000 0.436 166 N N -0.617 118.108 118.700 0.041 0.000 2.381 166 N HA -0.108 4.642 4.740 0.017 0.000 0.182 166 N C 1.748 177.304 175.510 0.078 0.000 1.025 166 N CA 0.582 53.660 53.050 0.047 0.000 0.888 166 N CB 0.086 38.600 38.487 0.045 0.000 0.965 166 N HN 0.065 nan 8.380 nan 0.000 0.438 167 V N -0.032 119.941 119.914 0.099 0.000 2.548 167 V HA -0.053 4.078 4.120 0.017 0.000 0.249 167 V C 0.777 176.995 176.094 0.206 0.000 1.055 167 V CA 0.692 63.093 62.300 0.168 0.000 1.065 167 V CB -0.379 31.513 31.823 0.115 0.000 0.681 167 V HN 0.170 nan 8.190 nan 0.000 0.462 168 S N 0.063 115.835 115.700 0.120 0.000 2.558 168 S HA 0.440 4.920 4.470 0.017 0.000 0.291 168 S C 0.470 175.119 174.600 0.083 0.000 1.306 168 S CA 0.788 59.052 58.200 0.108 0.000 1.056 168 S CB 0.392 63.625 63.200 0.056 0.000 0.836 168 S HN 0.878 nan 8.310 nan 0.000 0.504 169 G N 1.309 110.158 108.800 0.082 0.000 2.356 169 G HA2 0.244 4.214 3.960 0.017 0.000 0.300 169 G HA3 0.244 4.214 3.960 0.017 0.000 0.300 169 G C -1.617 173.253 174.900 -0.049 0.000 1.331 169 G CA -1.120 43.944 45.100 -0.061 0.000 0.905 169 G HN 0.623 nan 8.290 nan 0.000 0.587 170 I N 0.975 121.448 120.570 -0.163 0.000 2.339 170 I HA 0.420 4.600 4.170 0.017 0.000 0.290 170 I C -0.771 175.237 176.117 -0.180 0.000 0.994 170 I CA -0.649 60.612 61.300 -0.065 0.000 1.191 170 I CB 1.115 39.094 38.000 -0.036 0.000 1.343 170 I HN 0.377 nan 8.210 nan 0.000 0.458 171 Y N 5.583 125.869 120.300 -0.023 0.000 2.387 171 Y HA 0.657 5.215 4.550 0.013 0.000 0.336 171 Y C 0.154 176.020 175.900 -0.057 0.000 1.067 171 Y CA -0.712 57.368 58.100 -0.034 0.000 1.114 171 Y CB 1.506 39.928 38.460 -0.063 0.000 1.208 171 Y HN 0.427 nan 8.280 nan 0.000 0.458 172 R N 1.108 121.666 120.500 0.095 0.000 2.771 172 R HA 0.763 5.113 4.340 0.017 0.000 0.274 172 R C -1.431 174.821 176.300 -0.081 0.000 0.987 172 R CA -0.813 55.263 56.100 -0.040 0.000 0.908 172 R CB 1.783 32.026 30.300 -0.095 0.000 1.213 172 R HN 0.890 nan 8.270 nan 0.000 0.468 173 c N -0.475 118.010 118.600 -0.192 0.000 2.562 173 c HA 0.781 5.361 4.570 0.017 0.000 0.332 173 c C -1.006 172.908 174.090 -0.295 0.000 1.201 173 c CA -1.039 55.216 56.329 -0.124 0.000 1.803 173 c CB 0.452 42.936 42.510 -0.043 0.000 2.328 173 c HN 0.757 nan 8.230 nan 0.000 0.500 174 Y N -0.056 120.246 120.300 0.004 0.000 2.512 174 Y HA 0.680 5.240 4.550 0.015 0.000 0.348 174 Y C 0.698 176.407 175.900 -0.318 0.000 0.990 174 Y CA 0.124 58.167 58.100 -0.095 0.000 1.033 174 Y CB 2.478 40.861 38.460 -0.127 0.000 1.259 174 Y HN 1.152 nan 8.280 nan 0.000 0.461 175 G N 2.116 110.585 108.800 -0.552 0.000 2.432 175 G HA2 0.693 4.663 3.960 0.017 0.000 0.331 175 G HA3 0.693 4.663 3.960 0.017 0.000 0.331 175 G C -1.619 172.616 174.900 -1.107 0.000 1.170 175 G CA -0.623 43.531 45.100 -1.577 0.000 0.943 175 G HN 0.664 nan 8.290 nan 0.000 0.483 176 W N 0.273 120.921 121.300 -1.086 0.000 2.937 176 W HA 0.552 5.220 4.660 0.013 0.000 0.360 176 W C -2.433 173.849 176.519 -0.396 0.000 1.215 176 W CA -1.643 55.376 57.345 -0.544 0.000 1.183 176 W CB 0.763 29.994 29.460 -0.382 0.000 1.458 176 W HN 0.418 nan 8.180 nan 0.000 0.574 177 Y N 1.805 122.190 120.300 0.142 0.000 2.393 177 Y HA 0.236 4.797 4.550 0.018 0.000 0.341 177 Y C 1.615 177.643 175.900 0.215 0.000 0.988 177 Y CA -0.523 57.617 58.100 0.067 0.000 1.078 177 Y CB 1.376 39.904 38.460 0.112 0.000 1.203 177 Y HN 0.339 nan 8.280 nan 0.000 0.453 178 N N 1.672 120.506 118.700 0.224 0.000 2.132 178 N HA -0.203 4.547 4.740 0.017 0.000 0.191 178 N C 1.565 177.224 175.510 0.247 0.000 1.015 178 N CA 1.421 54.602 53.050 0.218 0.000 0.864 178 N CB 0.045 38.589 38.487 0.096 0.000 1.006 178 N HN 0.710 nan 8.380 nan 0.000 0.430 179 R N 0.084 120.731 120.500 0.246 0.000 2.117 179 R HA -0.011 4.340 4.340 0.017 0.000 0.243 179 R C 0.285 176.701 176.300 0.193 0.000 1.143 179 R CA 0.975 57.185 56.100 0.183 0.000 0.968 179 R CB -0.051 30.337 30.300 0.147 0.000 0.863 179 R HN 0.036 nan 8.270 nan 0.000 0.444 180 S N 0.739 116.604 115.700 0.275 0.000 2.259 180 S HA 0.186 4.666 4.470 0.017 0.000 0.181 180 S C -2.022 172.746 174.600 0.281 0.000 1.589 180 S CA -1.080 57.270 58.200 0.250 0.000 1.234 180 S CB 1.818 65.178 63.200 0.267 0.000 1.119 180 S HN 0.071 nan 8.310 nan 0.000 0.458 181 P HA -0.132 nan 4.420 nan 0.000 0.223 181 P C 0.188 177.210 177.300 -0.462 0.000 1.144 181 P CA 1.253 64.287 63.100 -0.111 0.000 0.783 181 P CB -0.128 31.390 31.700 -0.305 0.000 0.771 182 Y N -1.011 119.281 120.300 -0.014 0.000 2.467 182 Y HA 0.295 4.855 4.550 0.016 0.000 0.250 182 Y C 1.213 176.998 175.900 -0.192 0.000 1.155 182 Y CA -0.431 57.532 58.100 -0.229 0.000 1.249 182 Y CB 0.239 38.580 38.460 -0.200 0.000 1.146 182 Y HN -0.207 nan 8.280 nan 0.000 0.524 183 L N 0.860 122.211 121.223 0.213 0.000 2.280 183 L HA 0.315 4.665 4.340 0.017 0.000 0.287 183 L C -1.035 176.244 176.870 0.682 0.000 1.023 183 L CA -0.539 54.474 54.840 0.288 0.000 0.819 183 L CB 0.644 42.853 42.059 0.250 0.000 1.212 183 L HN 0.104 nan 8.230 nan 0.000 0.420 184 W N 1.105 122.504 121.300 0.165 0.000 2.671 184 W HA 0.523 5.192 4.660 0.014 0.000 0.360 184 W C 0.632 177.396 176.519 0.408 0.000 1.128 184 W CA -1.227 56.264 57.345 0.244 0.000 1.184 184 W CB 1.483 30.911 29.460 -0.052 0.000 1.415 184 W HN 0.485 nan 8.180 nan 0.000 0.604 185 S N 0.122 116.202 115.700 0.633 0.000 2.641 185 S HA 0.478 4.958 4.470 0.017 0.000 0.261 185 S C -0.129 174.733 174.600 0.437 0.000 1.257 185 S CA -0.485 58.053 58.200 0.564 0.000 0.983 185 S CB 0.287 63.708 63.200 0.368 0.000 0.990 185 S HN 0.184 nan 8.310 nan 0.000 0.572 186 F N 2.349 122.538 119.950 0.398 0.000 2.490 186 F HA 0.322 4.859 4.527 0.017 0.000 0.336 186 F C -1.488 174.420 175.800 0.180 0.000 1.178 186 F CA -1.435 56.741 58.000 0.293 0.000 1.301 186 F CB 0.480 39.610 39.000 0.216 0.000 1.175 186 F HN 0.398 nan 8.300 nan 0.000 0.593 187 P HA 0.095 nan 4.420 nan 0.000 0.277 187 P C -0.894 176.371 177.300 -0.058 0.000 1.240 187 P CA -0.409 62.533 63.100 -0.263 0.000 0.798 187 P CB 1.245 32.828 31.700 -0.195 0.000 0.979 188 S N 1.685 117.293 115.700 -0.152 0.000 2.640 188 S HA 0.126 4.606 4.470 0.017 0.000 0.262 188 S C 0.625 175.205 174.600 -0.034 0.000 1.232 188 S CA -0.714 57.471 58.200 -0.025 0.000 0.988 188 S CB -0.397 62.754 63.200 -0.081 0.000 1.034 188 S HN 0.604 nan 8.310 nan 0.000 0.569 189 N N 0.697 119.389 118.700 -0.013 0.000 2.395 189 N HA 0.211 4.961 4.740 0.017 0.000 0.246 189 N C -0.335 175.131 175.510 -0.072 0.000 1.246 189 N CA 0.002 53.041 53.050 -0.018 0.000 0.879 189 N CB 0.068 38.551 38.487 -0.007 0.000 1.098 189 N HN 0.891 nan 8.380 nan 0.000 0.444 190 A N 1.802 124.603 122.820 -0.031 0.000 2.306 190 A HA 0.594 4.924 4.320 0.017 0.000 0.314 190 A C -0.023 177.552 177.584 -0.015 0.000 1.164 190 A CA -0.802 51.225 52.037 -0.017 0.000 0.822 190 A CB 0.462 19.468 19.000 0.009 0.000 1.130 190 A HN 0.677 nan 8.150 nan 0.000 0.496 191 L N 1.697 122.925 121.223 0.009 0.000 2.333 191 L HA 0.458 4.809 4.340 0.017 0.000 0.280 191 L C 0.104 177.026 176.870 0.087 0.000 1.004 191 L CA -0.339 54.508 54.840 0.012 0.000 0.820 191 L CB 1.862 43.896 42.059 -0.042 0.000 1.247 191 L HN 0.867 nan 8.230 nan 0.000 0.416 192 E N 3.254 123.492 120.200 0.063 0.000 2.109 192 E HA 0.426 4.787 4.350 0.017 0.000 0.278 192 E C -1.420 175.230 176.600 0.083 0.000 0.954 192 E CA -0.824 55.628 56.400 0.087 0.000 0.779 192 E CB 1.249 30.978 29.700 0.049 0.000 1.093 192 E HN 0.335 nan 8.360 nan 0.000 0.401 193 L N 4.472 125.779 121.223 0.141 0.000 2.307 193 L HA 0.389 4.740 4.340 0.017 0.000 0.282 193 L C -0.677 176.243 176.870 0.084 0.000 1.051 193 L CA -0.604 54.291 54.840 0.091 0.000 0.804 193 L CB 1.782 43.899 42.059 0.097 0.000 1.197 193 L HN 0.360 nan 8.230 nan 0.000 0.431 194 V N 3.504 123.446 119.914 0.047 0.000 2.531 194 V HA 0.545 4.675 4.120 0.017 0.000 0.301 194 V C -0.634 175.478 176.094 0.029 0.000 1.034 194 V CA -0.877 61.446 62.300 0.038 0.000 0.865 194 V CB 2.302 34.141 31.823 0.026 0.000 0.995 194 V HN 0.495 nan 8.190 nan 0.000 0.424 195 V N 2.337 122.269 119.914 0.031 0.000 2.398 195 V HA 0.991 5.121 4.120 0.017 0.000 0.286 195 V C -0.250 175.854 176.094 0.018 0.000 1.026 195 V CA 0.214 62.528 62.300 0.023 0.000 0.868 195 V CB 1.338 33.178 31.823 0.027 0.000 0.982 195 V HN 0.879 nan 8.190 nan 0.000 0.443 196 T N 0.000 114.562 114.554 0.013 0.000 3.816 196 T HA 0.000 4.360 4.350 0.017 0.000 0.228 196 T CA 0.000 62.106 62.100 0.010 0.000 1.349 196 T CB 0.000 68.874 68.868 0.010 0.000 0.612 196 T HN 0.000 nan 8.240 nan 0.000 0.658