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 3nfp_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcSASSSIS YMHWYQQKPG KAPKLLIYTT DATA SEQUENCE SNLASGVPAR FSGSGSGTEF TLTISSLQPD DFATYYcHQR STYPLTFGQG DATA SEQUENCE TKVEVKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.820 40.800 0.034 0.000 0.688 2 I N 2.524 123.104 120.570 0.017 0.000 2.297 2 I HA 0.248 4.419 4.170 0.001 0.000 0.291 2 I C 0.179 176.307 176.117 0.019 0.000 1.033 2 I CA -0.396 60.911 61.300 0.012 0.000 1.253 2 I CB 0.830 38.827 38.000 -0.006 0.000 1.396 2 I HN 0.101 nan 8.210 nan 0.000 0.476 3 Q N 6.365 126.184 119.800 0.032 0.000 2.226 3 Q HA 0.707 5.047 4.340 0.001 0.000 0.256 3 Q C -0.934 175.097 176.000 0.050 0.000 0.962 3 Q CA -0.814 55.016 55.803 0.046 0.000 0.887 3 Q CB 2.880 31.648 28.738 0.050 0.000 1.282 3 Q HN 0.564 nan 8.270 nan 0.000 0.449 4 M N 0.623 120.262 119.600 0.065 0.000 2.530 4 M HA 0.421 4.902 4.480 0.001 0.000 0.307 4 M C -1.069 175.286 176.300 0.093 0.000 1.161 4 M CA -0.513 54.831 55.300 0.073 0.000 0.903 4 M CB 2.692 35.327 32.600 0.058 0.000 1.711 4 M HN 0.421 nan 8.290 nan 0.000 0.451 5 T N 1.648 116.261 114.554 0.098 0.000 2.833 5 T HA 0.399 4.749 4.350 0.001 0.000 0.297 5 T C -0.613 174.162 174.700 0.125 0.000 1.015 5 T CA -0.809 61.352 62.100 0.102 0.000 0.963 5 T CB 0.968 69.886 68.868 0.083 0.000 0.955 5 T HN 0.546 nan 8.240 nan 0.000 0.449 6 Q N 1.867 121.750 119.800 0.138 0.000 2.260 6 Q HA 0.682 5.023 4.340 0.001 0.000 0.242 6 Q C -0.201 175.876 176.000 0.127 0.000 0.932 6 Q CA -0.716 55.186 55.803 0.165 0.000 0.891 6 Q CB 1.373 30.224 28.738 0.188 0.000 1.222 6 Q HN 0.832 nan 8.270 nan 0.000 0.453 7 S N 0.455 116.231 115.700 0.127 0.000 2.548 7 S HA 0.546 5.016 4.470 0.001 0.000 0.278 7 S C -2.867 171.778 174.600 0.075 0.000 1.150 7 S CA -1.257 56.997 58.200 0.089 0.000 0.907 7 S CB 1.797 65.041 63.200 0.074 0.000 1.108 7 S HN 0.344 nan 8.310 nan 0.000 0.459 8 P HA 0.438 nan 4.420 nan 0.000 0.279 8 P C 0.413 177.752 177.300 0.066 0.000 1.282 8 P CA -0.522 62.611 63.100 0.055 0.000 0.788 8 P CB 0.672 32.398 31.700 0.044 0.000 1.139 9 S N -1.737 113.999 115.700 0.059 0.000 2.425 9 S HA 0.057 4.528 4.470 0.001 0.000 0.225 9 S C 0.490 175.127 174.600 0.062 0.000 1.024 9 S CA 0.920 59.156 58.200 0.060 0.000 0.951 9 S CB -0.167 63.064 63.200 0.052 0.000 0.796 9 S HN 0.578 nan 8.310 nan 0.000 0.498 10 T N 1.680 116.270 114.554 0.060 0.000 2.971 10 T HA 0.587 4.937 4.350 0.001 0.000 0.304 10 T C -1.530 173.215 174.700 0.075 0.000 1.038 10 T CA -0.455 61.687 62.100 0.071 0.000 1.007 10 T CB 2.164 71.067 68.868 0.059 0.000 1.055 10 T HN 0.029 nan 8.240 nan 0.000 0.451 11 L N 2.609 123.891 121.223 0.099 0.000 2.376 11 L HA 0.721 5.061 4.340 0.001 0.000 0.275 11 L C -0.719 176.238 176.870 0.143 0.000 0.987 11 L CA -0.132 54.767 54.840 0.098 0.000 0.828 11 L CB 1.978 44.081 42.059 0.074 0.000 1.249 11 L HN 0.617 nan 8.230 nan 0.000 0.409 12 S N 3.920 119.703 115.700 0.139 0.000 2.433 12 S HA 0.953 5.424 4.470 0.001 0.000 0.310 12 S C -0.332 174.371 174.600 0.172 0.000 1.097 12 S CA -0.194 58.120 58.200 0.189 0.000 1.103 12 S CB 1.342 64.661 63.200 0.198 0.000 0.992 12 S HN 0.915 nan 8.310 nan 0.000 0.469 13 A N 2.610 125.560 122.820 0.218 0.000 2.602 13 A HA 0.877 5.197 4.320 0.001 0.000 0.290 13 A C -0.691 177.029 177.584 0.226 0.000 1.114 13 A CA -0.768 51.374 52.037 0.175 0.000 0.683 13 A CB 1.275 20.341 19.000 0.111 0.000 1.281 13 A HN 0.590 nan 8.150 nan 0.000 0.416 14 S N -0.609 115.181 115.700 0.151 0.000 2.621 14 S HA 0.549 5.020 4.470 0.001 0.000 0.302 14 S C -0.191 174.489 174.600 0.134 0.000 1.093 14 S CA -0.561 57.729 58.200 0.150 0.000 1.017 14 S CB 1.645 64.890 63.200 0.074 0.000 1.077 14 S HN 0.811 nan 8.310 nan 0.000 0.517 15 V N 2.343 122.353 119.914 0.160 0.000 2.539 15 V HA 0.309 4.429 4.120 0.001 0.000 0.300 15 V C 1.409 177.519 176.094 0.026 0.000 1.019 15 V CA 1.892 64.246 62.300 0.090 0.000 1.160 15 V CB -0.188 31.698 31.823 0.104 0.000 0.901 15 V HN 1.314 nan 8.190 nan 0.000 0.481 16 G N 3.713 112.503 108.800 -0.016 0.000 2.179 16 G HA2 -0.161 3.800 3.960 0.001 0.000 0.220 16 G HA3 -0.161 3.800 3.960 0.001 0.000 0.220 16 G C -0.063 174.813 174.900 -0.041 0.000 0.990 16 G CA -0.013 45.069 45.100 -0.029 0.000 0.646 16 G HN 0.647 nan 8.290 nan 0.000 0.517 17 D N -0.188 120.186 120.400 -0.043 0.000 2.411 17 D HA 0.529 5.169 4.640 0.001 0.000 0.251 17 D C 0.734 176.982 176.300 -0.087 0.000 1.201 17 D CA -0.240 53.731 54.000 -0.048 0.000 0.996 17 D CB 0.682 41.466 40.800 -0.027 0.000 1.101 17 D HN 0.344 nan 8.370 nan 0.000 0.504 18 R N 0.197 120.646 120.500 -0.084 0.000 2.407 18 R HA 0.548 4.888 4.340 0.001 0.000 0.303 18 R C -1.289 174.939 176.300 -0.120 0.000 0.981 18 R CA -0.609 55.424 56.100 -0.113 0.000 0.905 18 R CB 0.903 31.148 30.300 -0.093 0.000 1.099 18 R HN 0.147 nan 8.270 nan 0.000 0.459 19 V N 2.332 122.145 119.914 -0.168 0.000 2.769 19 V HA 0.550 4.671 4.120 0.001 0.000 0.312 19 V C -0.675 175.306 176.094 -0.189 0.000 1.061 19 V CA -0.616 61.577 62.300 -0.179 0.000 0.931 19 V CB 2.403 34.081 31.823 -0.242 0.000 1.010 19 V HN 0.891 nan 8.190 nan 0.000 0.433 20 T N 4.855 119.313 114.554 -0.161 0.000 3.335 20 T HA 0.505 4.855 4.350 0.001 0.000 0.321 20 T C -0.915 173.710 174.700 -0.126 0.000 0.960 20 T CA -0.296 61.714 62.100 -0.150 0.000 1.034 20 T CB 0.763 69.573 68.868 -0.097 0.000 1.040 20 T HN 0.298 nan 8.240 nan 0.000 0.454 21 I N 2.660 123.124 120.570 -0.178 0.000 2.607 21 I HA 0.650 4.820 4.170 0.001 0.000 0.305 21 I C 0.446 176.569 176.117 0.010 0.000 0.995 21 I CA -0.726 60.517 61.300 -0.096 0.000 1.148 21 I CB 1.674 39.582 38.000 -0.154 0.000 1.323 21 I HN 0.546 nan 8.210 nan 0.000 0.461 22 T N 2.879 117.518 114.554 0.142 0.000 2.893 22 T HA 0.388 4.738 4.350 0.001 0.000 0.293 22 T C -0.902 173.991 174.700 0.321 0.000 1.027 22 T CA -0.438 61.797 62.100 0.225 0.000 0.988 22 T CB 1.990 70.937 68.868 0.131 0.000 1.043 22 T HN 0.723 nan 8.240 nan 0.000 0.461 23 c N 2.460 121.288 118.600 0.381 0.000 2.396 23 c HA 0.743 5.313 4.570 0.001 0.000 0.321 23 c C -0.179 174.049 174.090 0.230 0.000 1.233 23 c CA -0.306 56.196 56.329 0.289 0.000 1.440 23 c CB 0.120 42.759 42.510 0.216 0.000 2.110 23 c HN 0.889 nan 8.230 nan 0.000 0.473 24 S N 3.948 119.745 115.700 0.161 0.000 2.498 24 S HA 0.702 5.172 4.470 0.001 0.000 0.324 24 S C 0.038 174.704 174.600 0.110 0.000 1.071 24 S CA -0.315 57.963 58.200 0.129 0.000 1.113 24 S CB 1.152 64.408 63.200 0.093 0.000 0.976 24 S HN 1.067 nan 8.310 nan 0.000 0.462 25 A N 2.363 125.258 122.820 0.125 0.000 2.327 25 A HA 0.497 4.818 4.320 0.001 0.000 0.283 25 A C 1.311 178.934 177.584 0.065 0.000 1.127 25 A CA -0.417 51.677 52.037 0.095 0.000 0.810 25 A CB 0.297 19.372 19.000 0.125 0.000 1.066 25 A HN 0.874 nan 8.150 nan 0.000 0.492 26 S N 1.151 116.879 115.700 0.048 0.000 2.428 26 S HA 0.044 4.514 4.470 0.001 0.000 0.230 26 S C 0.824 175.441 174.600 0.028 0.000 1.014 26 S CA 1.096 59.317 58.200 0.035 0.000 0.957 26 S CB -0.207 63.012 63.200 0.031 0.000 0.784 26 S HN 0.616 nan 8.310 nan 0.000 0.499 27 S N 0.505 116.223 115.700 0.029 0.000 2.671 27 S HA 0.602 5.073 4.470 0.001 0.000 0.299 27 S C -0.611 174.008 174.600 0.031 0.000 1.116 27 S CA -0.699 57.513 58.200 0.021 0.000 0.912 27 S CB 1.792 64.998 63.200 0.011 0.000 1.130 27 S HN 0.320 nan 8.310 nan 0.000 0.501 28 S N 0.832 116.543 115.700 0.018 0.000 2.510 28 S HA 0.530 5.000 4.470 0.001 0.000 0.279 28 S C -0.542 174.075 174.600 0.028 0.000 1.284 28 S CA -0.314 57.898 58.200 0.021 0.000 1.059 28 S CB -0.479 62.719 63.200 -0.004 0.000 0.901 28 S HN 0.504 nan 8.310 nan 0.000 0.491 29 I N 3.321 123.938 120.570 0.078 0.000 2.934 29 I HA 0.344 4.514 4.170 0.001 0.000 0.306 29 I C 1.126 177.269 176.117 0.044 0.000 1.110 29 I CA -0.285 61.045 61.300 0.049 0.000 1.019 29 I CB 2.181 40.202 38.000 0.034 0.000 1.227 29 I HN 0.829 nan 8.210 nan 0.000 0.434 30 S N 3.597 119.233 115.700 -0.107 0.000 2.371 30 S HA 0.144 4.615 4.470 0.001 0.000 0.221 30 S C 0.078 174.340 174.600 -0.564 0.000 1.036 30 S CA 0.574 58.556 58.200 -0.364 0.000 0.965 30 S CB -0.086 62.831 63.200 -0.473 0.000 0.845 30 S HN 0.530 nan 8.310 nan 0.000 0.475 31 Y N -0.159 120.089 120.300 -0.088 0.000 2.581 31 Y HA 0.734 5.284 4.550 0.001 0.000 0.345 31 Y C -0.556 174.972 175.900 -0.620 0.000 1.036 31 Y CA -1.377 56.559 58.100 -0.274 0.000 1.042 31 Y CB 1.848 40.181 38.460 -0.211 0.000 1.289 31 Y HN 0.128 nan 8.280 nan 0.000 0.471 32 M N 1.567 120.765 119.600 -0.670 0.000 2.395 32 M HA 0.482 4.963 4.480 0.001 0.000 0.307 32 M C -1.897 174.004 176.300 -0.664 0.000 1.091 32 M CA -0.635 54.189 55.300 -0.794 0.000 0.919 32 M CB 1.033 32.921 32.600 -1.187 0.000 1.662 32 M HN 0.670 nan 8.290 nan 0.000 0.440 33 H N 2.043 120.899 119.070 -0.357 0.000 2.621 33 H HA 0.717 5.274 4.556 0.001 0.000 0.360 33 H C -1.737 173.441 175.328 -0.251 0.000 1.163 33 H CA -0.118 55.839 56.048 -0.151 0.000 1.194 33 H CB 1.248 31.028 29.762 0.030 0.000 1.649 33 H HN 0.713 nan 8.280 nan 0.000 0.532 34 W N 1.239 122.638 121.300 0.165 0.000 2.915 34 W HA 0.514 5.175 4.660 0.001 0.000 0.337 34 W C -1.268 175.278 176.519 0.044 0.000 1.102 34 W CA -0.597 56.873 57.345 0.209 0.000 1.224 34 W CB 1.189 30.755 29.460 0.177 0.000 1.416 34 W HN 0.446 nan 8.180 nan 0.000 0.503 35 Y N 0.751 121.380 120.300 0.549 0.000 2.602 35 Y HA 0.482 5.033 4.550 0.001 0.000 0.342 35 Y C -0.165 175.935 175.900 0.333 0.000 1.029 35 Y CA -1.369 56.952 58.100 0.368 0.000 1.080 35 Y CB 2.273 40.900 38.460 0.278 0.000 1.284 35 Y HN 0.294 nan 8.280 nan 0.000 0.485 36 Q N 1.776 121.761 119.800 0.308 0.000 2.356 36 Q HA 0.440 4.780 4.340 0.001 0.000 0.270 36 Q C -1.746 174.282 176.000 0.047 0.000 1.058 36 Q CA -0.851 54.963 55.803 0.018 0.000 0.802 36 Q CB 2.284 30.977 28.738 -0.075 0.000 1.303 36 Q HN 0.786 nan 8.270 nan 0.000 0.444 37 Q N 2.935 122.722 119.800 -0.022 0.000 2.285 37 Q HA 0.413 4.754 4.340 0.001 0.000 0.269 37 Q C -1.696 174.302 176.000 -0.003 0.000 1.030 37 Q CA -0.508 55.316 55.803 0.035 0.000 0.788 37 Q CB 1.850 30.667 28.738 0.132 0.000 1.266 37 Q HN 0.508 nan 8.270 nan 0.000 0.438 38 K N 3.204 123.608 120.400 0.007 0.000 2.208 38 K HA 0.556 4.876 4.320 0.001 0.000 0.247 38 K C -2.580 174.031 176.600 0.019 0.000 0.953 38 K CA -2.078 54.218 56.287 0.014 0.000 0.837 38 K CB 1.534 34.044 32.500 0.017 0.000 1.131 38 K HN 0.382 nan 8.250 nan 0.000 0.431 39 P HA -0.001 nan 4.420 nan 0.000 0.263 39 P C 0.374 177.680 177.300 0.010 0.000 1.195 39 P CA 0.733 63.845 63.100 0.020 0.000 0.762 39 P CB 0.424 32.138 31.700 0.023 0.000 0.799 40 G N 1.652 110.454 108.800 0.003 0.000 2.157 40 G HA2 -0.217 3.743 3.960 0.001 0.000 0.248 40 G HA3 -0.217 3.743 3.960 0.001 0.000 0.248 40 G C -0.023 174.872 174.900 -0.009 0.000 0.979 40 G CA -0.207 44.891 45.100 -0.004 0.000 0.650 40 G HN 0.552 nan 8.290 nan 0.000 0.529 41 K N -0.188 120.206 120.400 -0.009 0.000 2.435 41 K HA 0.761 5.081 4.320 0.001 0.000 0.251 41 K C 0.340 176.924 176.600 -0.027 0.000 0.954 41 K CA -0.332 55.947 56.287 -0.013 0.000 0.820 41 K CB 2.188 34.687 32.500 -0.002 0.000 1.292 41 K HN 0.529 nan 8.250 nan 0.000 0.436 42 A N 2.317 125.117 122.820 -0.034 0.000 2.425 42 A HA 0.332 4.653 4.320 0.001 0.000 0.242 42 A C -2.240 175.321 177.584 -0.038 0.000 1.077 42 A CA -0.920 51.082 52.037 -0.058 0.000 0.781 42 A CB -0.622 18.346 19.000 -0.054 0.000 1.020 42 A HN 0.364 nan 8.150 nan 0.000 0.494 43 P HA 0.118 nan 4.420 nan 0.000 0.266 43 P C -0.582 176.798 177.300 0.135 0.000 1.195 43 P CA 0.220 63.317 63.100 -0.005 0.000 0.768 43 P CB 0.384 31.953 31.700 -0.217 0.000 0.838 44 K N 3.608 124.135 120.400 0.212 0.000 2.274 44 K HA 0.320 4.641 4.320 0.001 0.000 0.262 44 K C -0.635 176.106 176.600 0.236 0.000 0.961 44 K CA -0.993 55.407 56.287 0.189 0.000 0.833 44 K CB 0.668 33.216 32.500 0.081 0.000 1.102 44 K HN 0.246 nan 8.250 nan 0.000 0.436 45 L N 4.952 126.256 121.223 0.134 0.000 2.540 45 L HA 0.010 4.350 4.340 0.001 0.000 0.276 45 L C 0.130 176.953 176.870 -0.079 0.000 1.212 45 L CA 0.519 55.244 54.840 -0.192 0.000 0.893 45 L CB 0.664 42.640 42.059 -0.138 0.000 1.138 45 L HN 0.936 nan 8.230 nan 0.000 0.491 46 L N 5.537 126.708 121.223 -0.086 0.000 2.588 46 L HA 0.513 4.853 4.340 0.001 0.000 0.194 46 L C 0.054 176.919 176.870 -0.008 0.000 1.070 46 L CA 0.602 55.414 54.840 -0.047 0.000 0.852 46 L CB 0.343 42.402 42.059 -0.001 0.000 1.199 46 L HN 0.553 nan 8.230 nan 0.000 0.486 47 I N 0.309 120.927 120.570 0.081 0.000 2.512 47 I HA 0.254 4.424 4.170 0.001 0.000 0.287 47 I C -1.379 174.825 176.117 0.146 0.000 1.069 47 I CA -0.863 60.483 61.300 0.077 0.000 1.056 47 I CB 1.746 39.817 38.000 0.118 0.000 1.229 47 I HN 0.094 nan 8.210 nan 0.000 0.429 48 Y N 2.792 123.125 120.300 0.056 0.000 2.496 48 Y HA 0.561 5.111 4.550 0.001 0.000 0.331 48 Y C 0.907 176.766 175.900 -0.068 0.000 1.140 48 Y CA -1.180 56.971 58.100 0.086 0.000 1.166 48 Y CB 0.838 39.367 38.460 0.115 0.000 1.249 48 Y HN 0.705 nan 8.280 nan 0.000 0.479 49 T N -0.202 114.279 114.554 -0.122 0.000 3.219 49 T HA -0.357 3.994 4.350 0.001 0.000 0.433 49 T C 0.695 175.264 174.700 -0.219 0.000 0.771 49 T CA 1.615 63.489 62.100 -0.377 0.000 2.178 49 T CB -2.447 66.194 68.868 -0.378 0.000 1.666 49 T HN 2.194 nan 8.240 nan 0.000 0.607 50 T N -0.327 114.115 114.554 -0.187 0.000 11.028 50 T HA -0.386 3.965 4.350 0.001 0.000 0.411 50 T C 1.201 175.956 174.700 0.092 0.000 1.501 50 T CA 3.417 65.547 62.100 0.049 0.000 2.469 50 T CB -1.826 67.167 68.868 0.208 0.000 2.866 50 T HN 2.413 nan 8.240 nan 0.000 1.020 51 S N -1.178 114.506 115.700 -0.027 0.000 2.661 51 S HA 0.334 4.804 4.470 0.001 0.000 0.275 51 S C -0.004 174.496 174.600 -0.166 0.000 1.075 51 S CA -0.267 57.904 58.200 -0.048 0.000 1.251 51 S CB 0.248 63.443 63.200 -0.007 0.000 1.167 51 S HN 0.546 nan 8.310 nan 0.000 0.648 52 N N 2.856 121.334 118.700 -0.370 0.000 2.470 52 N HA 0.356 5.096 4.740 0.001 0.000 0.268 52 N C -0.619 174.522 175.510 -0.614 0.000 1.136 52 N CA -0.045 52.657 53.050 -0.580 0.000 0.961 52 N CB 0.852 38.769 38.487 -0.950 0.000 1.067 52 N HN 0.426 nan 8.380 nan 0.000 0.468 53 L N 1.755 122.807 121.223 -0.285 0.000 2.410 53 L HA 0.215 4.556 4.340 0.001 0.000 0.273 53 L C 1.151 178.030 176.870 0.015 0.000 1.144 53 L CA -0.519 54.250 54.840 -0.118 0.000 0.863 53 L CB 0.284 42.322 42.059 -0.035 0.000 1.140 53 L HN 0.460 nan 8.230 nan 0.000 0.463 54 A N 3.274 126.163 122.820 0.115 0.000 2.406 54 A HA 0.257 4.578 4.320 0.001 0.000 0.243 54 A C 0.498 178.141 177.584 0.098 0.000 1.082 54 A CA -0.296 51.872 52.037 0.219 0.000 0.786 54 A CB 0.213 19.303 19.000 0.149 0.000 1.029 54 A HN 0.710 nan 8.150 nan 0.000 0.495 55 S N 0.129 115.881 115.700 0.086 0.000 2.516 55 S HA 0.438 4.908 4.470 0.001 0.000 0.282 55 S C 1.344 175.958 174.600 0.022 0.000 1.286 55 S CA 0.787 59.015 58.200 0.047 0.000 1.066 55 S CB 0.544 63.766 63.200 0.036 0.000 0.884 55 S HN 2.103 nan 8.310 nan 0.000 0.491 56 G N 2.020 110.829 108.800 0.016 0.000 2.213 56 G HA2 -0.230 3.731 3.960 0.001 0.000 0.226 56 G HA3 -0.230 3.731 3.960 0.001 0.000 0.226 56 G C 0.083 174.978 174.900 -0.007 0.000 0.992 56 G CA -0.205 44.898 45.100 0.006 0.000 0.632 56 G HN 0.695 nan 8.290 nan 0.000 0.511 57 V N 3.210 123.111 119.914 -0.022 0.000 2.530 57 V HA 0.466 4.586 4.120 0.001 0.000 0.282 57 V C -1.129 174.974 176.094 0.015 0.000 1.048 57 V CA -0.960 61.302 62.300 -0.064 0.000 0.997 57 V CB 1.145 32.891 31.823 -0.128 0.000 0.987 57 V HN 0.248 nan 8.190 nan 0.000 0.477 58 P HA 0.288 nan 4.420 nan 0.000 0.274 58 P C 0.557 177.966 177.300 0.181 0.000 1.231 58 P CA -0.423 62.758 63.100 0.137 0.000 0.790 58 P CB 0.855 32.662 31.700 0.178 0.000 0.951 59 A N 2.873 125.755 122.820 0.104 0.000 2.084 59 A HA -0.228 4.092 4.320 0.001 0.000 0.221 59 A C 1.840 179.462 177.584 0.064 0.000 1.161 59 A CA 1.483 53.563 52.037 0.072 0.000 0.653 59 A CB -0.922 18.098 19.000 0.033 0.000 0.802 59 A HN 0.698 nan 8.150 nan 0.000 0.457 60 R N -1.859 118.678 120.500 0.061 0.000 2.316 60 R HA 0.135 4.476 4.340 0.001 0.000 0.202 60 R C -0.373 175.796 176.300 -0.220 0.000 1.029 60 R CA 0.116 56.161 56.100 -0.092 0.000 1.018 60 R CB -0.417 29.778 30.300 -0.174 0.000 0.888 60 R HN 0.370 nan 8.270 nan 0.000 0.471 61 F N 1.253 121.160 119.950 -0.071 0.000 2.403 61 F HA 0.420 4.948 4.527 0.001 0.000 0.326 61 F C 0.720 176.459 175.800 -0.100 0.000 1.081 61 F CA -0.026 57.916 58.000 -0.098 0.000 1.041 61 F CB 1.699 40.652 39.000 -0.078 0.000 1.234 61 F HN 0.168 nan 8.300 nan 0.000 0.503 62 S N -0.205 115.528 115.700 0.055 0.000 2.663 62 S HA 0.804 5.274 4.470 0.001 0.000 0.264 62 S C -0.946 173.616 174.600 -0.064 0.000 1.112 62 S CA -0.584 57.609 58.200 -0.011 0.000 0.823 62 S CB 1.214 64.395 63.200 -0.031 0.000 1.111 62 S HN 1.224 nan 8.310 nan 0.000 0.476 63 G N -0.347 108.434 108.800 -0.032 0.000 2.608 63 G HA2 0.843 4.803 3.960 0.001 0.000 0.291 63 G HA3 0.843 4.803 3.960 0.001 0.000 0.291 63 G C -0.937 174.002 174.900 0.066 0.000 1.425 63 G CA -0.018 45.081 45.100 -0.002 0.000 0.787 63 G HN 1.987 nan 8.290 nan 0.000 0.484 64 S N -1.901 113.878 115.700 0.133 0.000 2.661 64 S HA 0.981 5.451 4.470 0.001 0.000 0.268 64 S C -0.106 174.609 174.600 0.192 0.000 1.162 64 S CA 0.210 58.491 58.200 0.134 0.000 0.817 64 S CB 1.464 64.694 63.200 0.050 0.000 1.141 64 S HN 2.796 nan 8.310 nan 0.000 0.477 65 G N -0.406 108.438 108.800 0.073 0.000 2.347 65 G HA2 0.472 4.432 3.960 0.001 0.000 0.477 65 G HA3 0.472 4.432 3.960 0.001 0.000 0.477 65 G C -0.788 173.904 174.900 -0.348 0.000 1.349 65 G CA 0.042 45.043 45.100 -0.165 0.000 1.000 65 G HN 1.907 nan 8.290 nan 0.000 0.605 66 S N -1.351 113.928 115.700 -0.702 0.000 2.578 66 S HA 0.810 5.281 4.470 0.001 0.000 0.272 66 S C 0.943 175.209 174.600 -0.557 0.000 1.145 66 S CA 1.337 59.214 58.200 -0.539 0.000 0.835 66 S CB 0.966 64.041 63.200 -0.209 0.000 1.104 66 S HN 3.008 nan 8.310 nan 0.000 0.458 67 G N 2.395 111.015 108.800 -0.299 0.000 3.377 67 G HA2 -0.336 3.624 3.960 0.001 0.000 0.304 67 G HA3 -0.336 3.624 3.960 0.001 0.000 0.304 67 G C 0.912 175.756 174.900 -0.093 0.000 1.366 67 G CA 1.454 46.461 45.100 -0.156 0.000 1.020 67 G HN 2.032 nan 8.290 nan 0.000 0.621 68 T N -1.735 112.737 114.554 -0.135 0.000 2.975 68 T HA 0.496 4.846 4.350 0.001 0.000 0.261 68 T C 0.439 175.125 174.700 -0.023 0.000 0.984 68 T CA 1.071 63.167 62.100 -0.007 0.000 0.911 68 T CB 0.768 69.640 68.868 0.007 0.000 1.127 68 T HN 0.588 nan 8.240 nan 0.000 0.514 69 E N 1.024 121.086 120.200 -0.230 0.000 2.149 69 E HA 0.523 4.874 4.350 0.001 0.000 0.255 69 E C -1.528 174.889 176.600 -0.306 0.000 0.888 69 E CA -0.591 55.721 56.400 -0.146 0.000 0.742 69 E CB 1.015 30.657 29.700 -0.098 0.000 1.164 69 E HN 0.341 nan 8.360 nan 0.000 0.422 70 F N 0.713 120.728 119.950 0.108 0.000 2.541 70 F HA 0.579 5.106 4.527 0.001 0.000 0.331 70 F C 0.640 176.601 175.800 0.269 0.000 1.057 70 F CA -0.655 57.452 58.000 0.178 0.000 0.975 70 F CB 2.336 41.451 39.000 0.191 0.000 1.246 70 F HN 0.130 nan 8.300 nan 0.000 0.484 71 T N 2.293 117.139 114.554 0.486 0.000 2.942 71 T HA 0.616 4.967 4.350 0.001 0.000 0.327 71 T C -1.903 172.815 174.700 0.030 0.000 1.360 71 T CA -0.702 61.549 62.100 0.251 0.000 1.055 71 T CB 1.053 69.978 68.868 0.096 0.000 1.261 71 T HN 0.761 nan 8.240 nan 0.000 0.485 72 L N 2.427 123.437 121.223 -0.355 0.000 2.341 72 L HA 1.047 5.388 4.340 0.001 0.000 0.267 72 L C -0.446 176.196 176.870 -0.379 0.000 1.009 72 L CA -0.658 53.869 54.840 -0.522 0.000 0.819 72 L CB 2.441 43.828 42.059 -1.121 0.000 1.323 72 L HN 0.808 nan 8.230 nan 0.000 0.425 73 T N -0.004 114.373 114.554 -0.297 0.000 2.906 73 T HA 0.753 5.103 4.350 0.001 0.000 0.295 73 T C -0.570 173.930 174.700 -0.333 0.000 1.075 73 T CA -0.636 61.302 62.100 -0.270 0.000 1.005 73 T CB 1.708 70.465 68.868 -0.185 0.000 1.136 73 T HN 0.612 nan 8.240 nan 0.000 0.498 74 I N 2.129 122.472 120.570 -0.378 0.000 2.466 74 I HA 0.297 4.467 4.170 0.001 0.000 0.289 74 I C 1.205 177.128 176.117 -0.322 0.000 1.026 74 I CA -0.969 60.035 61.300 -0.493 0.000 1.078 74 I CB 2.600 40.214 38.000 -0.642 0.000 1.249 74 I HN 0.957 nan 8.210 nan 0.000 0.429 75 S N 2.442 117.977 115.700 -0.275 0.000 2.470 75 S HA 0.058 4.529 4.470 0.001 0.000 0.225 75 S C 0.721 175.224 174.600 -0.160 0.000 1.006 75 S CA 0.146 58.238 58.200 -0.180 0.000 0.934 75 S CB 0.206 63.323 63.200 -0.137 0.000 0.778 75 S HN 0.590 nan 8.310 nan 0.000 0.517 76 S N 0.432 116.015 115.700 -0.194 0.000 2.614 76 S HA 0.440 4.910 4.470 0.001 0.000 0.259 76 S C -1.110 173.381 174.600 -0.183 0.000 1.118 76 S CA -0.775 57.335 58.200 -0.151 0.000 1.065 76 S CB 0.515 63.653 63.200 -0.103 0.000 1.121 76 S HN 0.353 nan 8.310 nan 0.000 0.458 77 L N 4.816 125.927 121.223 -0.187 0.000 2.499 77 L HA 0.387 4.727 4.340 0.001 0.000 0.273 77 L C 0.215 176.994 176.870 -0.151 0.000 1.195 77 L CA 1.127 55.828 54.840 -0.232 0.000 0.882 77 L CB 0.541 42.446 42.059 -0.256 0.000 1.133 77 L HN 0.657 nan 8.230 nan 0.000 0.483 78 Q N 6.403 126.114 119.800 -0.149 0.000 2.240 78 Q HA 0.435 4.776 4.340 0.001 0.000 0.260 78 Q C -1.723 174.279 176.000 0.003 0.000 1.018 78 Q CA -1.860 53.919 55.803 -0.040 0.000 0.898 78 Q CB 0.740 29.475 28.738 -0.004 0.000 1.301 78 Q HN 0.384 nan 8.270 nan 0.000 0.469 79 P HA -0.194 nan 4.420 nan 0.000 0.216 79 P C 0.704 178.164 177.300 0.266 0.000 1.150 79 P CA 1.325 64.589 63.100 0.274 0.000 0.837 79 P CB 0.281 32.086 31.700 0.175 0.000 0.786 80 D N -0.072 120.415 120.400 0.145 0.000 2.309 80 D HA -0.140 4.501 4.640 0.001 0.000 0.212 80 D C 0.504 176.887 176.300 0.139 0.000 0.968 80 D CA 0.764 54.846 54.000 0.137 0.000 0.882 80 D CB -0.095 40.769 40.800 0.107 0.000 0.918 80 D HN 0.066 nan 8.370 nan 0.000 0.503 81 D N -0.376 120.060 120.400 0.061 0.000 2.349 81 D HA -0.036 4.605 4.640 0.001 0.000 0.224 81 D C 0.001 176.295 176.300 -0.010 0.000 1.029 81 D CA 0.074 54.109 54.000 0.058 0.000 0.879 81 D CB -0.327 40.431 40.800 -0.069 0.000 0.906 81 D HN 0.209 nan 8.370 nan 0.000 0.528 82 F N 1.192 121.229 119.950 0.146 0.000 2.466 82 F HA 0.449 4.976 4.527 0.001 0.000 0.363 82 F C 0.965 176.814 175.800 0.081 0.000 1.109 82 F CA -0.277 57.798 58.000 0.125 0.000 1.161 82 F CB 0.597 39.644 39.000 0.078 0.000 1.117 82 F HN -0.123 nan 8.300 nan 0.000 0.539 83 A N 1.768 124.717 122.820 0.214 0.000 2.775 83 A HA 0.733 5.053 4.320 0.001 0.000 0.305 83 A C -1.011 176.528 177.584 -0.074 0.000 1.082 83 A CA -0.852 51.194 52.037 0.014 0.000 0.591 83 A CB 0.504 19.424 19.000 -0.132 0.000 1.472 83 A HN 0.335 nan 8.150 nan 0.000 0.636 84 T N 0.505 114.924 114.554 -0.225 0.000 2.856 84 T HA 0.687 5.037 4.350 0.001 0.000 0.283 84 T C -1.547 172.921 174.700 -0.386 0.000 1.008 84 T CA 0.112 62.098 62.100 -0.190 0.000 0.997 84 T CB 0.763 69.579 68.868 -0.088 0.000 0.992 84 T HN 0.396 nan 8.240 nan 0.000 0.454 85 Y N 0.957 121.212 120.300 -0.076 0.000 2.409 85 Y HA 0.604 5.154 4.550 0.001 0.000 0.343 85 Y C -0.789 175.104 175.900 -0.012 0.000 0.973 85 Y CA -1.095 57.057 58.100 0.087 0.000 1.064 85 Y CB 1.541 40.098 38.460 0.161 0.000 1.207 85 Y HN 0.593 nan 8.280 nan 0.000 0.452 86 Y N 1.298 121.937 120.300 0.566 0.000 2.425 86 Y HA 0.536 5.086 4.550 0.001 0.000 0.344 86 Y C 0.055 176.225 175.900 0.450 0.000 0.969 86 Y CA -1.421 56.952 58.100 0.456 0.000 1.052 86 Y CB 1.391 40.034 38.460 0.306 0.000 1.215 86 Y HN 0.773 nan 8.280 nan 0.000 0.451 87 c N 1.226 119.972 118.600 0.242 0.000 2.362 87 c HA 0.718 5.288 4.570 0.001 0.000 0.363 87 c C -0.351 173.771 174.090 0.053 0.000 1.220 87 c CA -0.472 55.633 56.329 -0.373 0.000 2.379 87 c CB 0.840 42.829 42.510 -0.868 0.000 2.351 87 c HN 1.012 nan 8.230 nan 0.000 0.582 88 H N 0.907 119.841 119.070 -0.226 0.000 3.086 88 H HA 0.477 5.033 4.556 0.001 0.000 0.353 88 H C -1.524 173.685 175.328 -0.199 0.000 1.134 88 H CA -0.154 55.776 56.048 -0.196 0.000 1.248 88 H CB 1.973 31.707 29.762 -0.046 0.000 1.878 88 H HN 0.939 nan 8.280 nan 0.000 0.527 89 Q N 3.593 123.015 119.800 -0.630 0.000 2.387 89 Q HA 0.442 4.783 4.340 0.001 0.000 0.273 89 Q C -0.717 174.896 176.000 -0.646 0.000 1.089 89 Q CA -0.947 54.548 55.803 -0.515 0.000 0.824 89 Q CB 2.049 30.620 28.738 -0.280 0.000 1.367 89 Q HN 0.760 nan 8.270 nan 0.000 0.443 90 R N -0.002 120.263 120.500 -0.393 0.000 2.522 90 R HA 0.272 4.613 4.340 0.001 0.000 0.373 90 R C -0.506 175.674 176.300 -0.199 0.000 1.062 90 R CA 0.315 56.228 56.100 -0.312 0.000 1.167 90 R CB -0.177 29.917 30.300 -0.344 0.000 1.378 90 R HN 0.683 nan 8.270 nan 0.000 0.662 91 S N -0.652 114.946 115.700 -0.169 0.000 2.511 91 S HA 0.104 4.575 4.470 0.001 0.000 0.214 91 S C 0.565 175.065 174.600 -0.167 0.000 0.997 91 S CA 0.633 58.753 58.200 -0.133 0.000 0.908 91 S CB 0.391 63.539 63.200 -0.087 0.000 0.803 91 S HN 0.474 nan 8.310 nan 0.000 0.504 92 T N -1.157 113.281 114.554 -0.194 0.000 2.821 92 T HA 0.602 4.953 4.350 0.001 0.000 0.306 92 T C -1.519 173.068 174.700 -0.188 0.000 1.313 92 T CA -0.766 61.210 62.100 -0.207 0.000 1.012 92 T CB 0.627 69.441 68.868 -0.090 0.000 1.298 92 T HN 0.049 nan 8.240 nan 0.000 0.502 93 Y N 1.834 122.118 120.300 -0.027 0.000 2.301 93 Y HA 0.568 5.119 4.550 0.001 0.000 0.325 93 Y C -1.541 174.349 175.900 -0.015 0.000 1.203 93 Y CA -2.011 56.076 58.100 -0.021 0.000 1.255 93 Y CB 0.157 38.609 38.460 -0.013 0.000 1.232 93 Y HN 0.528 nan 8.280 nan 0.000 0.501 94 P HA 0.276 nan 4.420 nan 0.000 0.276 94 P C -0.999 176.392 177.300 0.151 0.000 1.244 94 P CA -0.521 62.692 63.100 0.189 0.000 0.801 94 P CB 1.061 32.814 31.700 0.089 0.000 1.006 95 L N 1.364 122.691 121.223 0.174 0.000 2.416 95 L HA 0.316 4.657 4.340 0.001 0.000 0.272 95 L C 0.999 177.880 176.870 0.017 0.000 1.161 95 L CA 0.164 55.040 54.840 0.061 0.000 0.845 95 L CB 0.163 42.285 42.059 0.106 0.000 1.119 95 L HN 0.551 nan 8.230 nan 0.000 0.464 96 T N -0.900 113.607 114.554 -0.079 0.000 2.900 96 T HA 0.689 5.039 4.350 0.001 0.000 0.295 96 T C -0.647 173.985 174.700 -0.112 0.000 1.044 96 T CA -0.724 61.369 62.100 -0.011 0.000 0.995 96 T CB 1.538 70.421 68.868 0.025 0.000 1.072 96 T HN 0.134 nan 8.240 nan 0.000 0.473 97 F N 0.275 120.290 119.950 0.108 0.000 2.541 97 F HA 0.737 5.264 4.527 0.001 0.000 0.331 97 F C 1.292 177.161 175.800 0.116 0.000 1.057 97 F CA -0.638 57.427 58.000 0.108 0.000 0.975 97 F CB 1.375 40.355 39.000 -0.034 0.000 1.246 97 F HN 0.994 nan 8.300 nan 0.000 0.484 98 G N -0.052 108.969 108.800 0.369 0.000 2.634 98 G HA2 0.334 4.295 3.960 0.001 0.000 0.255 98 G HA3 0.334 4.295 3.960 0.001 0.000 0.255 98 G C 0.241 175.365 174.900 0.373 0.000 1.205 98 G CA -0.403 44.877 45.100 0.299 0.000 0.884 98 G HN 0.774 nan 8.290 nan 0.000 0.549 99 Q N -0.458 119.500 119.800 0.264 0.000 2.049 99 Q HA 0.403 4.743 4.340 0.001 0.000 0.198 99 Q C 1.092 177.222 176.000 0.216 0.000 0.971 99 Q CA 0.756 56.700 55.803 0.234 0.000 0.833 99 Q CB -0.057 28.771 28.738 0.150 0.000 0.896 99 Q HN 1.351 nan 8.270 nan 0.000 0.434 100 G N -1.125 107.717 108.800 0.071 0.000 2.348 100 G HA2 0.245 4.205 3.960 0.001 0.000 0.606 100 G HA3 0.245 4.205 3.960 0.001 0.000 0.606 100 G C -1.161 173.704 174.900 -0.057 0.000 1.466 100 G CA -0.502 44.462 45.100 -0.226 0.000 0.950 100 G HN 0.089 nan 8.290 nan 0.000 0.657 101 T N 1.315 115.837 114.554 -0.053 0.000 2.937 101 T HA 0.553 4.903 4.350 0.001 0.000 0.297 101 T C -0.303 174.460 174.700 0.105 0.000 0.991 101 T CA -0.675 61.467 62.100 0.069 0.000 0.990 101 T CB 1.912 70.859 68.868 0.132 0.000 0.991 101 T HN 0.605 nan 8.240 nan 0.000 0.440 102 K N 2.764 123.224 120.400 0.100 0.000 2.213 102 K HA 0.598 4.918 4.320 0.001 0.000 0.270 102 K C -0.952 175.757 176.600 0.182 0.000 1.002 102 K CA -0.616 55.749 56.287 0.130 0.000 0.868 102 K CB 1.069 33.628 32.500 0.098 0.000 1.093 102 K HN 0.355 nan 8.250 nan 0.000 0.454 103 V N 5.316 125.382 119.914 0.253 0.000 2.311 103 V HA 0.147 4.268 4.120 0.001 0.000 0.275 103 V C -0.143 176.204 176.094 0.422 0.000 1.022 103 V CA -0.693 61.789 62.300 0.303 0.000 0.830 103 V CB 0.775 32.773 31.823 0.291 0.000 1.012 103 V HN 0.821 nan 8.190 nan 0.000 0.452 104 E N 4.137 124.540 120.200 0.338 0.000 2.232 104 E HA 0.678 5.028 4.350 0.001 0.000 0.265 104 E C -0.959 175.755 176.600 0.190 0.000 1.001 104 E CA -0.947 55.603 56.400 0.250 0.000 0.870 104 E CB 1.849 31.689 29.700 0.233 0.000 1.175 104 E HN 0.261 nan 8.360 nan 0.000 0.407 105 V N 1.902 121.711 119.914 -0.175 0.000 2.470 105 V HA 0.093 4.213 4.120 0.001 0.000 0.276 105 V C 0.341 176.411 176.094 -0.039 0.000 1.040 105 V CA -0.360 61.750 62.300 -0.316 0.000 1.008 105 V CB 0.451 31.890 31.823 -0.640 0.000 0.990 105 V HN 0.630 nan 8.190 nan 0.000 0.477 106 K N 5.567 126.000 120.400 0.055 0.000 2.297 106 K HA 0.353 4.673 4.320 0.001 0.000 0.286 106 K C 0.125 176.621 176.600 -0.172 0.000 1.053 106 K CA -0.313 56.026 56.287 0.086 0.000 0.940 106 K CB 0.635 33.225 32.500 0.150 0.000 1.019 106 K HN 0.705 nan 8.250 nan 0.000 0.475 107 R N 1.506 121.682 120.500 -0.539 0.000 3.112 107 R HA 0.297 4.637 4.340 0.001 0.000 0.227 107 R C -0.641 175.496 176.300 -0.272 0.000 1.519 107 R CA -0.607 55.140 56.100 -0.587 0.000 1.051 107 R CB 1.661 31.335 30.300 -1.043 0.000 1.652 107 R HN 0.613 nan 8.270 nan 0.000 0.517 108 T N 0.069 114.520 114.554 -0.172 0.000 2.909 108 T HA 0.291 4.641 4.350 0.001 0.000 0.286 108 T C -0.379 174.387 174.700 0.111 0.000 1.002 108 T CA -0.572 61.527 62.100 -0.001 0.000 1.074 108 T CB 0.883 69.749 68.868 -0.004 0.000 0.984 108 T HN 0.214 nan 8.240 nan 0.000 0.495 109 V N 3.793 123.819 119.914 0.186 0.000 2.540 109 V HA 0.462 4.583 4.120 0.001 0.000 0.297 109 V C 0.680 176.910 176.094 0.227 0.000 1.024 109 V CA -0.016 62.444 62.300 0.267 0.000 1.105 109 V CB -0.038 31.901 31.823 0.193 0.000 0.938 109 V HN 1.026 nan 8.190 nan 0.000 0.482 110 A N 4.934 127.934 122.820 0.300 0.000 2.411 110 A HA 0.810 5.131 4.320 0.001 0.000 0.285 110 A C 0.064 177.765 177.584 0.195 0.000 1.129 110 A CA -0.212 51.952 52.037 0.212 0.000 0.736 110 A CB 1.066 20.166 19.000 0.167 0.000 1.186 110 A HN 1.265 nan 8.150 nan 0.000 0.445 111 A N 4.493 127.391 122.820 0.131 0.000 2.425 111 A HA 0.674 4.995 4.320 0.001 0.000 0.249 111 A C -1.991 175.575 177.584 -0.030 0.000 1.084 111 A CA -1.011 51.038 52.037 0.021 0.000 0.781 111 A CB -0.349 18.694 19.000 0.071 0.000 1.019 111 A HN 0.620 nan 8.150 nan 0.000 0.490 112 P HA 0.248 nan 4.420 nan 0.000 0.274 112 P C -0.475 176.809 177.300 -0.026 0.000 1.237 112 P CA -0.264 62.808 63.100 -0.047 0.000 0.793 112 P CB 0.829 32.379 31.700 -0.250 0.000 0.977 113 S N -0.151 115.582 115.700 0.055 0.000 2.585 113 S HA 0.475 4.946 4.470 0.001 0.000 0.277 113 S C 0.210 174.785 174.600 -0.042 0.000 1.241 113 S CA -0.639 57.558 58.200 -0.006 0.000 1.041 113 S CB 0.900 64.200 63.200 0.167 0.000 0.987 113 S HN 0.430 nan 8.310 nan 0.000 0.512 114 V N 0.122 119.848 119.914 -0.314 0.000 2.680 114 V HA 0.843 4.963 4.120 0.001 0.000 0.309 114 V C -1.282 174.484 176.094 -0.547 0.000 1.052 114 V CA -0.876 61.280 62.300 -0.240 0.000 0.908 114 V CB 0.849 32.564 31.823 -0.180 0.000 1.001 114 V HN 0.718 nan 8.190 nan 0.000 0.431 115 F N 3.502 123.407 119.950 -0.075 0.000 2.588 115 F HA 0.747 5.274 4.527 0.001 0.000 0.310 115 F C -0.459 175.183 175.800 -0.264 0.000 1.082 115 F CA -0.870 57.016 58.000 -0.190 0.000 0.929 115 F CB 2.202 41.089 39.000 -0.189 0.000 1.254 115 F HN 0.379 nan 8.300 nan 0.000 0.455 116 I N 2.640 123.042 120.570 -0.279 0.000 2.509 116 I HA 0.489 4.660 4.170 0.001 0.000 0.293 116 I C -1.494 174.272 176.117 -0.585 0.000 1.020 116 I CA -1.261 59.905 61.300 -0.224 0.000 1.088 116 I CB 1.692 39.684 38.000 -0.014 0.000 1.267 116 I HN 0.391 nan 8.210 nan 0.000 0.430 117 F N 7.008 126.951 119.950 -0.011 0.000 2.536 117 F HA 0.505 5.032 4.527 0.001 0.000 0.322 117 F C -2.192 173.462 175.800 -0.244 0.000 1.144 117 F CA -2.016 55.917 58.000 -0.112 0.000 0.924 117 F CB 1.546 40.525 39.000 -0.035 0.000 1.181 117 F HN 0.229 nan 8.300 nan 0.000 0.438 118 P HA 0.246 nan 4.420 nan 0.000 0.276 118 P C -2.551 174.703 177.300 -0.077 0.000 1.244 118 P CA -1.395 61.549 63.100 -0.260 0.000 0.801 118 P CB 0.001 31.521 31.700 -0.301 0.000 1.006 119 P HA 0.044 nan 4.420 nan 0.000 0.271 119 P C 0.003 177.267 177.300 -0.060 0.000 1.216 119 P CA 0.051 63.078 63.100 -0.122 0.000 0.771 119 P CB 0.456 31.996 31.700 -0.266 0.000 0.864 120 S N 1.645 117.312 115.700 -0.054 0.000 2.573 120 S HA -0.013 4.457 4.470 0.001 0.000 0.277 120 S C 1.072 175.662 174.600 -0.018 0.000 1.346 120 S CA -0.151 58.031 58.200 -0.029 0.000 1.034 120 S CB -0.084 63.094 63.200 -0.038 0.000 0.879 120 S HN 0.341 nan 8.310 nan 0.000 0.528 121 D N 2.018 122.419 120.400 0.001 0.000 2.183 121 D HA -0.060 4.581 4.640 0.001 0.000 0.203 121 D C 1.705 178.007 176.300 0.003 0.000 0.969 121 D CA 1.004 55.011 54.000 0.013 0.000 0.842 121 D CB -0.155 40.658 40.800 0.022 0.000 0.957 121 D HN 0.776 nan 8.370 nan 0.000 0.484 122 E N 1.314 121.511 120.200 -0.006 0.000 2.110 122 E HA -0.230 4.120 4.350 0.001 0.000 0.193 122 E C 1.958 178.547 176.600 -0.018 0.000 0.988 122 E CA 1.252 57.645 56.400 -0.010 0.000 0.804 122 E CB -0.149 29.542 29.700 -0.014 0.000 0.745 122 E HN 0.126 nan 8.360 nan 0.000 0.458 123 Q N -0.377 119.406 119.800 -0.028 0.000 2.167 123 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 123 Q C 1.860 177.837 176.000 -0.038 0.000 0.970 123 Q CA 1.167 56.945 55.803 -0.042 0.000 0.855 123 Q CB -0.266 28.434 28.738 -0.063 0.000 0.911 123 Q HN 0.333 nan 8.270 nan 0.000 0.438 124 L N 0.389 121.598 121.223 -0.023 0.000 2.201 124 L HA -0.071 4.269 4.340 0.001 0.000 0.212 124 L C 1.774 178.648 176.870 0.007 0.000 1.105 124 L CA 1.663 56.501 54.840 -0.004 0.000 0.775 124 L CB -0.594 41.483 42.059 0.030 0.000 0.913 124 L HN 0.339 nan 8.230 nan 0.000 0.440 125 K N -1.192 119.210 120.400 0.003 0.000 2.439 125 K HA -0.071 4.250 4.320 0.001 0.000 0.197 125 K C 2.122 178.722 176.600 -0.000 0.000 1.041 125 K CA 0.743 57.033 56.287 0.005 0.000 0.970 125 K CB 0.120 32.623 32.500 0.004 0.000 0.773 125 K HN 0.092 nan 8.250 nan 0.000 0.479 126 S N -0.476 115.219 115.700 -0.009 0.000 2.461 126 S HA -0.028 4.442 4.470 0.001 0.000 0.228 126 S C 1.441 176.036 174.600 -0.010 0.000 1.005 126 S CA 1.243 59.435 58.200 -0.012 0.000 0.942 126 S CB -0.067 63.120 63.200 -0.022 0.000 0.776 126 S HN 0.535 nan 8.310 nan 0.000 0.514 127 G N -0.497 108.300 108.800 -0.006 0.000 2.194 127 G HA2 -0.184 3.776 3.960 0.001 0.000 0.236 127 G HA3 -0.184 3.776 3.960 0.001 0.000 0.236 127 G C 0.226 175.120 174.900 -0.009 0.000 0.987 127 G CA 0.368 45.469 45.100 0.001 0.000 0.635 127 G HN 0.643 nan 8.290 nan 0.000 0.520 128 T N 0.452 114.987 114.554 -0.030 0.000 2.876 128 T HA 0.802 5.152 4.350 0.001 0.000 0.289 128 T C -0.194 174.448 174.700 -0.095 0.000 1.014 128 T CA 0.439 62.506 62.100 -0.054 0.000 0.986 128 T CB 1.981 70.821 68.868 -0.047 0.000 1.021 128 T HN 1.522 nan 8.240 nan 0.000 0.458 129 A N 1.864 124.590 122.820 -0.157 0.000 2.414 129 A HA 0.839 5.160 4.320 0.001 0.000 0.306 129 A C -0.558 176.859 177.584 -0.277 0.000 1.054 129 A CA -0.741 51.147 52.037 -0.249 0.000 0.724 129 A CB 1.576 20.325 19.000 -0.418 0.000 1.267 129 A HN 0.665 nan 8.150 nan 0.000 0.418 130 S N 0.138 115.692 115.700 -0.244 0.000 2.500 130 S HA 0.652 5.123 4.470 0.001 0.000 0.301 130 S C -0.627 173.846 174.600 -0.212 0.000 1.092 130 S CA -0.505 57.569 58.200 -0.211 0.000 1.030 130 S CB 1.644 64.767 63.200 -0.127 0.000 1.031 130 S HN 0.685 nan 8.310 nan 0.000 0.483 131 V N 3.090 122.864 119.914 -0.233 0.000 2.513 131 V HA 0.583 4.704 4.120 0.001 0.000 0.299 131 V C -0.469 175.660 176.094 0.057 0.000 1.035 131 V CA -0.638 61.572 62.300 -0.149 0.000 0.889 131 V CB 1.698 33.323 31.823 -0.329 0.000 0.988 131 V HN 0.678 nan 8.190 nan 0.000 0.440 132 V N 3.297 123.366 119.914 0.257 0.000 2.555 132 V HA 0.477 4.597 4.120 0.001 0.000 0.302 132 V C -0.420 175.997 176.094 0.538 0.000 1.038 132 V CA -0.489 62.042 62.300 0.386 0.000 0.887 132 V CB 1.867 33.844 31.823 0.257 0.000 0.991 132 V HN 0.999 nan 8.190 nan 0.000 0.434 133 c N 6.500 125.377 118.600 0.462 0.000 2.364 133 c HA 0.776 5.347 4.570 0.001 0.000 0.324 133 c C -0.649 173.573 174.090 0.220 0.000 1.234 133 c CA -0.575 55.915 56.329 0.269 0.000 1.417 133 c CB 0.573 43.064 42.510 -0.032 0.000 2.101 133 c HN 0.842 nan 8.230 nan 0.000 0.466 134 L N 6.577 127.960 121.223 0.266 0.000 2.317 134 L HA 0.817 5.158 4.340 0.001 0.000 0.281 134 L C -1.263 175.747 176.870 0.234 0.000 1.024 134 L CA -0.092 54.914 54.840 0.277 0.000 0.810 134 L CB 1.350 43.632 42.059 0.372 0.000 1.240 134 L HN 0.576 nan 8.230 nan 0.000 0.427 135 L N 4.920 126.259 121.223 0.193 0.000 2.325 135 L HA 0.531 4.872 4.340 0.001 0.000 0.281 135 L C -0.483 176.592 176.870 0.342 0.000 1.004 135 L CA -0.143 54.787 54.840 0.150 0.000 0.823 135 L CB 1.335 43.331 42.059 -0.105 0.000 1.236 135 L HN 0.633 nan 8.230 nan 0.000 0.415 136 N N 2.422 121.323 118.700 0.334 0.000 2.392 136 N HA 0.336 5.076 4.740 0.001 0.000 0.283 136 N C -0.797 174.899 175.510 0.310 0.000 1.003 136 N CA -0.428 52.809 53.050 0.312 0.000 0.892 136 N CB 0.690 39.367 38.487 0.315 0.000 1.193 136 N HN 0.429 nan 8.380 nan 0.000 0.487 137 N N 1.626 120.453 118.700 0.212 0.000 2.637 137 N HA -0.230 4.510 4.740 0.001 0.000 0.287 137 N C -1.442 174.176 175.510 0.180 0.000 1.130 137 N CA 1.066 54.182 53.050 0.110 0.000 0.764 137 N CB -1.339 37.192 38.487 0.074 0.000 0.935 137 N HN 0.488 nan 8.380 nan 0.000 0.558 138 F N -1.173 118.827 119.950 0.083 0.000 2.611 138 F HA 0.849 5.376 4.527 0.001 0.000 0.324 138 F C -0.579 175.384 175.800 0.271 0.000 1.061 138 F CA -1.414 56.618 58.000 0.054 0.000 0.954 138 F CB 1.592 40.484 39.000 -0.180 0.000 1.301 138 F HN 0.077 nan 8.300 nan 0.000 0.482 139 Y N 1.462 121.953 120.300 0.317 0.000 2.480 139 Y HA 0.538 5.088 4.550 0.001 0.000 0.329 139 Y C -2.979 173.208 175.900 0.479 0.000 1.127 139 Y CA -2.192 56.117 58.100 0.348 0.000 1.037 139 Y CB 2.477 41.046 38.460 0.181 0.000 1.320 139 Y HN 0.451 nan 8.280 nan 0.000 0.446 140 P HA 0.246 nan 4.420 nan 0.000 0.282 140 P C 0.233 177.487 177.300 -0.076 0.000 1.286 140 P CA -0.113 62.599 63.100 -0.647 0.000 0.777 140 P CB 0.741 32.155 31.700 -0.478 0.000 1.184 141 R N -0.027 120.290 120.500 -0.305 0.000 2.148 141 R HA -0.074 4.266 4.340 0.001 0.000 0.227 141 R C 0.112 176.419 176.300 0.012 0.000 1.103 141 R CA 0.922 56.811 56.100 -0.352 0.000 0.983 141 R CB -0.204 29.694 30.300 -0.671 0.000 0.874 141 R HN 0.436 nan 8.270 nan 0.000 0.451 142 E N 1.153 121.341 120.200 -0.020 0.000 2.168 142 E HA 0.060 4.411 4.350 0.001 0.000 0.254 142 E C -0.944 175.694 176.600 0.064 0.000 1.228 142 E CA 0.363 56.756 56.400 -0.012 0.000 0.956 142 E CB 0.675 30.327 29.700 -0.080 0.000 1.031 142 E HN 0.291 nan 8.360 nan 0.000 0.441 143 A N 4.277 127.131 122.820 0.057 0.000 2.381 143 A HA 0.487 4.807 4.320 0.001 0.000 0.299 143 A C -0.506 177.043 177.584 -0.060 0.000 1.049 143 A CA -0.987 51.039 52.037 -0.018 0.000 0.715 143 A CB 1.237 20.100 19.000 -0.228 0.000 1.222 143 A HN 0.189 nan 8.150 nan 0.000 0.428 144 K N 1.856 122.210 120.400 -0.075 0.000 2.235 144 K HA 0.611 4.932 4.320 0.001 0.000 0.266 144 K C -1.070 175.463 176.600 -0.112 0.000 0.980 144 K CA -0.544 55.698 56.287 -0.075 0.000 0.849 144 K CB 2.053 34.518 32.500 -0.059 0.000 1.098 144 K HN 0.359 nan 8.250 nan 0.000 0.445 145 V N 2.779 122.620 119.914 -0.122 0.000 2.487 145 V HA 0.343 4.463 4.120 0.001 0.000 0.298 145 V C -0.449 175.528 176.094 -0.196 0.000 1.028 145 V CA -0.760 61.421 62.300 -0.198 0.000 0.860 145 V CB 1.805 33.487 31.823 -0.234 0.000 0.991 145 V HN 0.705 nan 8.190 nan 0.000 0.427 146 Q N 3.234 122.893 119.800 -0.235 0.000 2.323 146 Q HA 0.420 4.761 4.340 0.001 0.000 0.271 146 Q C -1.802 174.090 176.000 -0.180 0.000 1.048 146 Q CA -0.617 55.096 55.803 -0.150 0.000 0.792 146 Q CB 2.018 30.726 28.738 -0.052 0.000 1.280 146 Q HN 0.722 nan 8.270 nan 0.000 0.441 147 W N 3.216 124.536 121.300 0.033 0.000 2.316 147 W HA 0.376 5.036 4.660 0.000 0.000 0.321 147 W C -0.019 176.521 176.519 0.034 0.000 1.203 147 W CA -0.455 56.921 57.345 0.052 0.000 1.214 147 W CB 0.979 30.481 29.460 0.070 0.000 1.169 147 W HN 0.171 nan 8.180 nan 0.000 0.561 148 K N 3.132 123.736 120.400 0.340 0.000 2.376 148 K HA 0.493 4.814 4.320 0.001 0.000 0.257 148 K C -1.320 175.345 176.600 0.109 0.000 0.939 148 K CA -1.003 55.378 56.287 0.157 0.000 0.809 148 K CB 2.005 34.552 32.500 0.079 0.000 1.121 148 K HN 0.218 nan 8.250 nan 0.000 0.425 149 V N 3.125 123.020 119.914 -0.031 0.000 2.325 149 V HA 0.104 4.224 4.120 0.001 0.000 0.280 149 V C -0.349 175.570 176.094 -0.292 0.000 1.016 149 V CA -0.735 61.408 62.300 -0.263 0.000 0.818 149 V CB 0.775 32.400 31.823 -0.330 0.000 1.019 149 V HN 0.788 nan 8.190 nan 0.000 0.434 150 D N 3.776 124.019 120.400 -0.261 0.000 2.689 150 D HA -0.208 4.432 4.640 0.001 0.000 0.237 150 D C 0.771 177.022 176.300 -0.082 0.000 1.148 150 D CA 1.140 55.057 54.000 -0.139 0.000 0.656 150 D CB -0.831 39.941 40.800 -0.047 0.000 1.050 150 D HN 0.870 nan 8.370 nan 0.000 0.426 151 N N -1.490 117.169 118.700 -0.069 0.000 2.727 151 N HA -0.230 4.511 4.740 0.001 0.000 0.251 151 N C -0.957 174.534 175.510 -0.031 0.000 1.040 151 N CA 1.297 54.325 53.050 -0.037 0.000 0.712 151 N CB -0.950 37.519 38.487 -0.029 0.000 0.912 151 N HN 0.590 nan 8.380 nan 0.000 0.545 152 A N 0.829 123.627 122.820 -0.037 0.000 2.398 152 A HA 0.599 4.920 4.320 0.001 0.000 0.301 152 A C -0.005 177.578 177.584 -0.001 0.000 1.041 152 A CA -0.732 51.289 52.037 -0.027 0.000 0.711 152 A CB 1.305 20.273 19.000 -0.053 0.000 1.240 152 A HN 0.366 nan 8.150 nan 0.000 0.420 153 L N 1.189 122.419 121.223 0.012 0.000 2.506 153 L HA 0.419 4.759 4.340 0.001 0.000 0.281 153 L C 0.188 177.083 176.870 0.042 0.000 1.228 153 L CA 1.172 56.032 54.840 0.034 0.000 0.850 153 L CB 0.476 42.550 42.059 0.025 0.000 1.110 153 L HN 0.818 nan 8.230 nan 0.000 0.496 154 Q N 1.958 121.804 119.800 0.076 0.000 2.456 154 Q HA 0.708 5.048 4.340 0.001 0.000 0.283 154 Q C -1.658 174.395 176.000 0.088 0.000 1.084 154 Q CA -0.625 55.226 55.803 0.080 0.000 0.801 154 Q CB 1.999 30.803 28.738 0.111 0.000 1.434 154 Q HN 0.832 nan 8.270 nan 0.000 0.419 155 S N 0.154 115.894 115.700 0.068 0.000 2.550 155 S HA 0.634 5.105 4.470 0.001 0.000 0.270 155 S C -0.504 174.127 174.600 0.052 0.000 1.145 155 S CA 0.309 58.547 58.200 0.063 0.000 0.852 155 S CB 1.449 64.677 63.200 0.046 0.000 1.119 155 S HN 1.263 nan 8.310 nan 0.000 0.465 156 G N 2.886 111.717 108.800 0.053 0.000 2.273 156 G HA2 -0.240 3.721 3.960 0.001 0.000 0.280 156 G HA3 -0.240 3.721 3.960 0.001 0.000 0.280 156 G C -0.015 174.904 174.900 0.032 0.000 1.047 156 G CA 0.833 45.957 45.100 0.040 0.000 0.869 156 G HN 1.149 nan 8.290 nan 0.000 0.502 157 N N -1.335 117.388 118.700 0.037 0.000 2.036 157 N HA 0.214 4.955 4.740 0.001 0.000 0.228 157 N C 0.426 175.942 175.510 0.011 0.000 1.368 157 N CA 0.612 53.667 53.050 0.010 0.000 0.846 157 N CB 0.088 38.565 38.487 -0.017 0.000 1.145 157 N HN 0.835 nan 8.380 nan 0.000 0.502 158 S N -0.350 115.391 115.700 0.069 0.000 2.568 158 S HA 0.673 5.143 4.470 0.001 0.000 0.302 158 S C -0.792 173.878 174.600 0.118 0.000 1.082 158 S CA -0.632 57.643 58.200 0.125 0.000 1.009 158 S CB 2.347 65.724 63.200 0.296 0.000 1.069 158 S HN 0.111 nan 8.310 nan 0.000 0.500 159 Q N 0.949 120.825 119.800 0.126 0.000 2.263 159 Q HA 0.309 4.649 4.340 0.001 0.000 0.266 159 Q C -1.127 174.940 176.000 0.113 0.000 1.002 159 Q CA -0.429 55.432 55.803 0.097 0.000 0.790 159 Q CB 2.327 31.103 28.738 0.064 0.000 1.272 159 Q HN 0.888 nan 8.270 nan 0.000 0.435 160 E N 0.735 120.994 120.200 0.099 0.000 2.250 160 E HA 0.666 5.017 4.350 0.001 0.000 0.269 160 E C -0.845 175.802 176.600 0.078 0.000 1.018 160 E CA -0.742 55.716 56.400 0.096 0.000 0.873 160 E CB 1.961 31.710 29.700 0.082 0.000 1.134 160 E HN 0.252 nan 8.360 nan 0.000 0.403 161 S N 1.094 116.845 115.700 0.084 0.000 2.575 161 S HA 0.414 4.884 4.470 0.001 0.000 0.278 161 S C -1.357 173.296 174.600 0.089 0.000 1.139 161 S CA -0.713 57.531 58.200 0.074 0.000 0.954 161 S CB 1.350 64.587 63.200 0.063 0.000 1.054 161 S HN 0.422 nan 8.310 nan 0.000 0.483 162 V N 4.032 123.995 119.914 0.082 0.000 2.555 162 V HA 0.595 4.716 4.120 0.001 0.000 0.302 162 V C 0.749 176.899 176.094 0.092 0.000 1.038 162 V CA -0.814 61.545 62.300 0.098 0.000 0.887 162 V CB 1.577 33.446 31.823 0.078 0.000 0.991 162 V HN 0.991 nan 8.190 nan 0.000 0.434 163 T N 0.936 115.552 114.554 0.103 0.000 2.788 163 T HA 0.417 4.768 4.350 0.001 0.000 0.287 163 T C -0.101 174.671 174.700 0.119 0.000 1.007 163 T CA -0.713 61.437 62.100 0.082 0.000 1.005 163 T CB 0.934 69.831 68.868 0.049 0.000 1.012 163 T HN 0.594 nan 8.240 nan 0.000 0.530 164 E N 0.868 121.109 120.200 0.069 0.000 2.343 164 E HA 0.112 4.463 4.350 0.001 0.000 0.269 164 E C 0.155 176.733 176.600 -0.035 0.000 1.047 164 E CA -0.415 56.025 56.400 0.066 0.000 0.874 164 E CB 0.638 30.358 29.700 0.032 0.000 1.033 164 E HN 0.769 nan 8.360 nan 0.000 0.409 165 Q N 2.156 121.887 119.800 -0.114 0.000 2.320 165 Q HA -0.148 4.192 4.340 0.001 0.000 0.311 165 Q C -0.119 175.713 176.000 -0.281 0.000 1.083 165 Q CA 0.382 55.919 55.803 -0.443 0.000 1.001 165 Q CB 0.354 28.846 28.738 -0.410 0.000 1.074 165 Q HN 0.338 nan 8.270 nan 0.000 0.379 166 D N 2.629 122.848 120.400 -0.301 0.000 2.434 166 D HA -0.058 4.583 4.640 0.001 0.000 0.252 166 D C 0.304 176.496 176.300 -0.179 0.000 1.185 166 D CA 0.314 54.199 54.000 -0.192 0.000 0.886 166 D CB 0.746 41.444 40.800 -0.170 0.000 1.148 166 D HN 0.705 nan 8.370 nan 0.000 0.483 167 S N 3.070 118.693 115.700 -0.128 0.000 2.723 167 S HA -0.068 4.402 4.470 0.001 0.000 0.231 167 S C 1.095 175.633 174.600 -0.103 0.000 0.967 167 S CA 0.304 58.437 58.200 -0.113 0.000 0.958 167 S CB 0.319 63.476 63.200 -0.071 0.000 0.778 167 S HN 0.443 nan 8.310 nan 0.000 0.537 168 K N 0.719 121.052 120.400 -0.112 0.000 2.550 168 K HA 0.119 4.439 4.320 0.001 0.000 0.205 168 K C 0.529 177.067 176.600 -0.104 0.000 1.429 168 K CA 0.885 57.117 56.287 -0.091 0.000 0.997 168 K CB 0.696 33.155 32.500 -0.068 0.000 1.328 168 K HN 0.368 nan 8.250 nan 0.000 0.546 169 D N -1.578 118.745 120.400 -0.130 0.000 2.525 169 D HA 0.136 4.777 4.640 0.001 0.000 0.231 169 D C -0.426 175.755 176.300 -0.198 0.000 1.216 169 D CA 0.231 54.149 54.000 -0.137 0.000 0.813 169 D CB 0.466 41.205 40.800 -0.101 0.000 1.108 169 D HN -0.065 nan 8.370 nan 0.000 0.524 170 S N -0.367 115.184 115.700 -0.248 0.000 3.476 170 S HA -0.174 4.296 4.470 0.001 0.000 0.309 170 S C 0.591 174.965 174.600 -0.376 0.000 1.222 170 S CA 1.189 59.186 58.200 -0.339 0.000 0.922 170 S CB -2.512 60.467 63.200 -0.368 0.000 1.023 170 S HN 0.853 nan 8.310 nan 0.000 0.591 171 T N -1.227 113.134 114.554 -0.323 0.000 2.912 171 T HA 0.752 5.103 4.350 0.001 0.000 0.280 171 T C -0.227 174.170 174.700 -0.506 0.000 0.989 171 T CA -0.579 61.358 62.100 -0.272 0.000 0.995 171 T CB 1.015 69.803 68.868 -0.134 0.000 1.077 171 T HN 0.184 nan 8.240 nan 0.000 0.531 172 Y N -0.896 119.174 120.300 -0.384 0.000 2.630 172 Y HA 0.669 5.219 4.550 0.001 0.000 0.337 172 Y C 0.339 175.866 175.900 -0.622 0.000 1.051 172 Y CA -0.976 56.799 58.100 -0.542 0.000 1.121 172 Y CB 2.558 40.569 38.460 -0.748 0.000 1.299 172 Y HN 0.758 nan 8.280 nan 0.000 0.498 173 S N 1.423 117.058 115.700 -0.108 0.000 2.540 173 S HA 0.652 5.122 4.470 0.001 0.000 0.275 173 S C -1.662 173.100 174.600 0.269 0.000 1.123 173 S CA -0.672 57.616 58.200 0.146 0.000 0.907 173 S CB 1.809 65.076 63.200 0.110 0.000 1.081 173 S HN 0.564 nan 8.310 nan 0.000 0.476 174 L N 1.662 123.142 121.223 0.428 0.000 2.309 174 L HA 0.913 5.253 4.340 0.001 0.000 0.261 174 L C -0.821 176.165 176.870 0.193 0.000 1.021 174 L CA -0.202 54.813 54.840 0.292 0.000 0.823 174 L CB 2.171 44.429 42.059 0.331 0.000 1.366 174 L HN 0.662 nan 8.230 nan 0.000 0.423 175 S N 1.364 117.151 115.700 0.145 0.000 2.680 175 S HA 0.387 4.858 4.470 0.001 0.000 0.262 175 S C -1.335 173.347 174.600 0.137 0.000 1.138 175 S CA -0.431 57.851 58.200 0.136 0.000 1.072 175 S CB 1.134 64.402 63.200 0.113 0.000 1.097 175 S HN 0.649 nan 8.310 nan 0.000 0.468 176 S N 3.804 119.599 115.700 0.158 0.000 2.422 176 S HA 0.645 5.115 4.470 0.001 0.000 0.308 176 S C -0.389 174.446 174.600 0.392 0.000 1.097 176 S CA -0.210 58.121 58.200 0.219 0.000 1.099 176 S CB 0.530 63.798 63.200 0.114 0.000 0.976 176 S HN 0.723 nan 8.310 nan 0.000 0.471 177 T N 5.787 120.528 114.554 0.312 0.000 2.771 177 T HA 0.431 4.781 4.350 0.001 0.000 0.281 177 T C -0.692 174.093 174.700 0.142 0.000 0.982 177 T CA -0.446 61.792 62.100 0.230 0.000 0.978 177 T CB 1.041 69.969 68.868 0.099 0.000 0.930 177 T HN 0.537 nan 8.240 nan 0.000 0.447 178 L N 4.119 125.276 121.223 -0.111 0.000 2.272 178 L HA 0.529 4.869 4.340 0.001 0.000 0.289 178 L C -0.268 176.425 176.870 -0.296 0.000 1.032 178 L CA 0.127 54.715 54.840 -0.420 0.000 0.810 178 L CB 0.966 42.280 42.059 -1.242 0.000 1.205 178 L HN 0.630 nan 8.230 nan 0.000 0.422 179 T N 6.328 120.771 114.554 -0.186 0.000 2.786 179 T HA 0.685 5.036 4.350 0.001 0.000 0.283 179 T C -0.095 174.531 174.700 -0.123 0.000 0.992 179 T CA -0.390 61.623 62.100 -0.145 0.000 0.954 179 T CB 0.985 69.802 68.868 -0.084 0.000 0.934 179 T HN 0.443 nan 8.240 nan 0.000 0.440 180 L N 0.844 121.989 121.223 -0.130 0.000 2.192 180 L HA 0.791 5.132 4.340 0.001 0.000 0.250 180 L C 0.189 177.028 176.870 -0.051 0.000 1.114 180 L CA -1.205 53.591 54.840 -0.073 0.000 1.065 180 L CB 1.477 43.507 42.059 -0.048 0.000 1.609 180 L HN 0.536 nan 8.230 nan 0.000 0.495 181 S N -1.203 114.496 115.700 -0.002 0.000 2.704 181 S HA 0.312 4.782 4.470 0.001 0.000 0.305 181 S C 0.519 175.155 174.600 0.060 0.000 1.107 181 S CA -0.528 57.680 58.200 0.014 0.000 0.993 181 S CB 1.828 65.043 63.200 0.024 0.000 1.110 181 S HN 0.576 nan 8.310 nan 0.000 0.534 182 K N 1.137 121.573 120.400 0.059 0.000 2.026 182 K HA -0.071 4.250 4.320 0.001 0.000 0.208 182 K C 2.055 178.746 176.600 0.151 0.000 1.048 182 K CA 1.574 57.928 56.287 0.111 0.000 0.929 182 K CB -0.652 31.892 32.500 0.072 0.000 0.713 182 K HN 0.649 nan 8.250 nan 0.000 0.439 183 A N 2.256 125.136 122.820 0.099 0.000 1.865 183 A HA -0.207 4.113 4.320 0.001 0.000 0.217 183 A C 1.673 179.316 177.584 0.099 0.000 1.191 183 A CA 2.154 54.240 52.037 0.082 0.000 0.623 183 A CB -0.747 18.285 19.000 0.053 0.000 0.826 183 A HN 0.683 nan 8.150 nan 0.000 0.444 184 D N -1.984 118.488 120.400 0.120 0.000 2.312 184 D HA -0.161 4.479 4.640 0.001 0.000 0.211 184 D C 1.612 178.054 176.300 0.236 0.000 0.964 184 D CA 1.155 55.244 54.000 0.148 0.000 0.877 184 D CB -0.577 40.301 40.800 0.130 0.000 0.924 184 D HN 0.586 nan 8.370 nan 0.000 0.515 185 Y N 1.717 122.086 120.300 0.115 0.000 2.286 185 Y HA 0.022 4.573 4.550 0.001 0.000 0.293 185 Y C 1.503 177.514 175.900 0.186 0.000 1.124 185 Y CA 1.079 59.276 58.100 0.162 0.000 1.178 185 Y CB -0.033 38.466 38.460 0.066 0.000 1.010 185 Y HN -0.120 nan 8.280 nan 0.000 0.536 186 E N 0.118 120.318 120.200 0.000 0.000 2.485 186 E HA -0.054 4.296 4.350 0.001 0.000 0.194 186 E C 1.269 177.814 176.600 -0.091 0.000 1.098 186 E CA 0.146 56.486 56.400 -0.100 0.000 0.878 186 E CB 0.033 29.731 29.700 -0.002 0.000 0.939 186 E HN 0.503 nan 8.360 nan 0.000 0.503 187 K N -0.232 120.129 120.400 -0.065 0.000 2.354 187 K HA 0.115 4.436 4.320 0.001 0.000 0.194 187 K C 0.379 176.736 176.600 -0.404 0.000 1.038 187 K CA 0.323 56.505 56.287 -0.175 0.000 1.052 187 K CB 0.633 33.060 32.500 -0.122 0.000 0.861 187 K HN 0.117 nan 8.250 nan 0.000 0.535 188 H N -0.626 118.354 119.070 -0.150 0.000 2.797 188 H HA 0.219 4.775 4.556 0.001 0.000 0.372 188 H C 0.207 175.352 175.328 -0.306 0.000 1.168 188 H CA -0.477 55.419 56.048 -0.254 0.000 1.163 188 H CB 2.641 32.178 29.762 -0.375 0.000 1.778 188 H HN -0.179 nan 8.280 nan 0.000 0.551 189 K N 0.840 121.121 120.400 -0.197 0.000 2.267 189 K HA 0.175 4.495 4.320 0.001 0.000 0.213 189 K C -0.103 176.332 176.600 -0.275 0.000 1.060 189 K CA 0.332 56.511 56.287 -0.180 0.000 0.935 189 K CB 0.558 32.988 32.500 -0.118 0.000 1.096 189 K HN 0.196 nan 8.250 nan 0.000 0.468 190 V N 3.033 122.761 119.914 -0.311 0.000 2.368 190 V HA 0.178 4.299 4.120 0.001 0.000 0.266 190 V C -1.003 174.817 176.094 -0.456 0.000 1.045 190 V CA -0.344 61.776 62.300 -0.299 0.000 0.899 190 V CB 0.086 31.809 31.823 -0.165 0.000 1.006 190 V HN 0.167 nan 8.190 nan 0.000 0.470 191 Y N 3.118 123.179 120.300 -0.398 0.000 2.331 191 Y HA 0.703 5.253 4.550 0.001 0.000 0.338 191 Y C 0.417 176.243 175.900 -0.123 0.000 0.992 191 Y CA -0.431 57.484 58.100 -0.307 0.000 1.121 191 Y CB 1.871 40.010 38.460 -0.535 0.000 1.184 191 Y HN 0.686 nan 8.280 nan 0.000 0.469 192 A N 2.253 125.203 122.820 0.218 0.000 2.386 192 A HA 0.612 4.932 4.320 0.001 0.000 0.311 192 A C -1.422 176.300 177.584 0.229 0.000 1.068 192 A CA -0.673 51.477 52.037 0.189 0.000 0.743 192 A CB 1.033 20.077 19.000 0.073 0.000 1.258 192 A HN 0.848 nan 8.150 nan 0.000 0.429 193 c N 2.264 120.920 118.600 0.093 0.000 2.264 193 c HA 0.641 5.212 4.570 0.001 0.000 0.322 193 c C -0.051 173.948 174.090 -0.152 0.000 1.210 193 c CA -0.317 55.906 56.329 -0.178 0.000 1.539 193 c CB -0.829 41.523 42.510 -0.263 0.000 2.167 193 c HN 0.898 nan 8.230 nan 0.000 0.463 194 E N 4.294 124.393 120.200 -0.167 0.000 2.133 194 E HA 0.588 4.939 4.350 0.001 0.000 0.274 194 E C -1.144 175.364 176.600 -0.153 0.000 0.930 194 E CA -0.327 55.999 56.400 -0.123 0.000 0.770 194 E CB 1.299 30.954 29.700 -0.076 0.000 1.104 194 E HN 0.627 nan 8.360 nan 0.000 0.403 195 V N 3.952 123.784 119.914 -0.137 0.000 2.459 195 V HA 0.415 4.535 4.120 0.001 0.000 0.295 195 V C -0.089 175.945 176.094 -0.099 0.000 1.029 195 V CA -0.647 61.566 62.300 -0.145 0.000 0.874 195 V CB 1.775 33.496 31.823 -0.170 0.000 0.985 195 V HN 0.844 nan 8.190 nan 0.000 0.438 196 T N 1.249 115.750 114.554 -0.087 0.000 2.824 196 T HA 0.770 5.121 4.350 0.001 0.000 0.282 196 T C -0.917 173.780 174.700 -0.005 0.000 0.993 196 T CA -0.694 61.377 62.100 -0.047 0.000 0.967 196 T CB 1.517 70.354 68.868 -0.052 0.000 0.960 196 T HN 0.865 nan 8.240 nan 0.000 0.441 197 H N 0.462 119.473 119.070 -0.099 0.000 3.079 197 H HA 0.350 4.906 4.556 0.001 0.000 0.356 197 H C 0.877 176.179 175.328 -0.042 0.000 1.221 197 H CA -0.586 55.409 56.048 -0.087 0.000 1.185 197 H CB 2.254 31.942 29.762 -0.123 0.000 1.882 197 H HN 0.677 nan 8.280 nan 0.000 0.543 198 Q N 2.433 121.884 119.800 -0.581 0.000 2.062 198 Q HA -0.128 4.213 4.340 0.001 0.000 0.209 198 Q C 1.452 177.419 176.000 -0.056 0.000 0.996 198 Q CA 2.204 57.830 55.803 -0.295 0.000 0.859 198 Q CB -0.473 28.052 28.738 -0.354 0.000 0.920 198 Q HN 0.896 nan 8.270 nan 0.000 0.415 199 G N -0.049 108.830 108.800 0.131 0.000 2.848 199 G HA2 0.091 4.051 3.960 0.001 0.000 0.208 199 G HA3 0.091 4.051 3.960 0.001 0.000 0.208 199 G C 0.130 175.114 174.900 0.140 0.000 1.152 199 G CA -0.169 45.046 45.100 0.191 0.000 0.789 199 G HN 0.169 nan 8.290 nan 0.000 0.531 200 L N 1.598 122.893 121.223 0.119 0.000 2.265 200 L HA 0.185 4.525 4.340 0.001 0.000 0.289 200 L C 1.785 178.669 176.870 0.024 0.000 1.033 200 L CA -0.563 54.310 54.840 0.057 0.000 0.814 200 L CB 1.813 43.898 42.059 0.044 0.000 1.203 200 L HN 0.207 nan 8.230 nan 0.000 0.423 201 S N 0.781 116.490 115.700 0.016 0.000 2.383 201 S HA -0.054 4.417 4.470 0.001 0.000 0.229 201 S C 0.746 175.343 174.600 -0.004 0.000 1.030 201 S CA 0.441 58.644 58.200 0.005 0.000 1.002 201 S CB -0.028 63.175 63.200 0.005 0.000 0.829 201 S HN 0.547 nan 8.310 nan 0.000 0.467 202 S N 2.010 117.706 115.700 -0.006 0.000 2.540 202 S HA 0.554 5.024 4.470 0.001 0.000 0.275 202 S C -3.025 171.564 174.600 -0.019 0.000 1.123 202 S CA -1.327 56.865 58.200 -0.013 0.000 0.907 202 S CB 1.810 65.001 63.200 -0.014 0.000 1.081 202 S HN 0.193 nan 8.310 nan 0.000 0.476 203 P HA 0.062 nan 4.420 nan 0.000 0.260 203 P C -0.803 176.472 177.300 -0.041 0.000 1.172 203 P CA 0.045 63.123 63.100 -0.035 0.000 0.760 203 P CB 0.101 31.779 31.700 -0.037 0.000 0.773 204 V N 4.363 124.245 119.914 -0.053 0.000 2.612 204 V HA 0.465 4.585 4.120 0.001 0.000 0.301 204 V C 0.570 176.622 176.094 -0.070 0.000 1.046 204 V CA -0.079 62.184 62.300 -0.061 0.000 0.946 204 V CB 1.864 33.643 31.823 -0.072 0.000 1.003 204 V HN 0.582 nan 8.190 nan 0.000 0.459 205 T N 3.789 118.307 114.554 -0.060 0.000 2.886 205 T HA 0.519 4.869 4.350 0.001 0.000 0.292 205 T C -0.809 173.868 174.700 -0.038 0.000 1.012 205 T CA -0.919 61.152 62.100 -0.049 0.000 0.982 205 T CB 1.661 70.512 68.868 -0.029 0.000 1.018 205 T HN 0.424 nan 8.240 nan 0.000 0.451 206 K N 2.478 122.866 120.400 -0.020 0.000 2.376 206 K HA 0.709 5.029 4.320 0.001 0.000 0.257 206 K C -0.467 176.205 176.600 0.119 0.000 0.939 206 K CA -0.594 55.705 56.287 0.019 0.000 0.809 206 K CB 2.102 34.590 32.500 -0.019 0.000 1.121 206 K HN 0.878 nan 8.250 nan 0.000 0.425 207 S N 1.679 117.469 115.700 0.151 0.000 2.697 207 S HA 0.882 5.352 4.470 0.001 0.000 0.289 207 S C -0.723 174.073 174.600 0.327 0.000 1.149 207 S CA -0.871 57.454 58.200 0.208 0.000 0.850 207 S CB 1.434 64.679 63.200 0.076 0.000 1.151 207 S HN 0.502 nan 8.310 nan 0.000 0.491 208 F N -1.379 118.650 119.950 0.131 0.000 2.703 208 F HA 0.687 5.215 4.527 0.000 0.000 0.308 208 F C -1.581 174.306 175.800 0.145 0.000 1.126 208 F CA -1.164 56.908 58.000 0.120 0.000 0.959 208 F CB 0.527 39.601 39.000 0.123 0.000 1.297 208 F HN 0.529 nan 8.300 nan 0.000 0.441 209 N N 2.146 120.952 118.700 0.176 0.000 2.499 209 N HA 0.375 5.115 4.740 0.001 0.000 0.281 209 N C 0.753 176.387 175.510 0.206 0.000 1.098 209 N CA -0.879 52.219 53.050 0.080 0.000 0.979 209 N CB 1.674 40.202 38.487 0.068 0.000 1.121 209 N HN 0.711 nan 8.380 nan 0.000 0.466 210 R N 1.927 122.497 120.500 0.115 0.000 2.088 210 R HA -0.068 4.272 4.340 0.001 0.000 0.232 210 R C 0.499 176.891 176.300 0.154 0.000 1.136 210 R CA 1.298 57.499 56.100 0.169 0.000 0.926 210 R CB -0.551 29.750 30.300 0.001 0.000 0.837 210 R HN 0.673 nan 8.270 nan 0.000 0.429 211 G N 2.017 110.864 108.800 0.077 0.000 2.621 211 G HA2 0.151 4.112 3.960 0.001 0.000 0.306 211 G HA3 0.151 4.112 3.960 0.001 0.000 0.306 211 G C -0.779 174.168 174.900 0.079 0.000 0.893 211 G CA -0.255 44.885 45.100 0.067 0.000 1.486 211 G HN 0.414 nan 8.290 nan 0.000 0.477 212 E N 0.000 120.261 120.200 0.102 0.000 2.725 212 E HA 0.000 4.350 4.350 0.001 0.000 0.291 212 E CA 0.000 56.455 56.400 0.092 0.000 0.976 212 E CB 0.000 29.737 29.700 0.062 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440