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 2ny2_1_D DATA FIRST_RESID 3001 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE IITILDVAHY APHLQGRVTI TADKSTSTVY LELRNLRSDD TAVYFcAGVY DATA SEQUENCE EGEADEGEYD NNGFLKHWGQ GTLVTVSSAS TKGPSVFPLA PXXXXXXXGT DATA SEQUENCE AALGcLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP DATA SEQUENCE SSSLGTQTYI cNVNHKPSNT KVDKKVEP 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 3001 E HA 0.000 nan 4.350 nan 0.000 0.291 3001 E C 0.000 176.457 176.600 -0.238 0.000 1.382 3001 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 3001 E CB 0.000 29.748 29.700 0.080 0.000 0.812 3002 V N 1.619 121.131 119.914 -0.670 0.000 2.581 3002 V HA 0.383 4.502 4.120 -0.001 0.000 0.303 3002 V C -0.652 175.207 176.094 -0.391 0.000 1.041 3002 V CA -0.320 61.659 62.300 -0.535 0.000 0.907 3002 V CB 1.859 33.240 31.823 -0.737 0.000 0.994 3002 V HN 0.666 nan 8.190 nan 0.000 0.442 3003 Q N 5.095 124.786 119.800 -0.181 0.000 2.293 3003 Q HA 0.585 4.924 4.340 -0.001 0.000 0.261 3003 Q C -1.750 174.220 176.000 -0.050 0.000 0.960 3003 Q CA -0.641 55.118 55.803 -0.074 0.000 0.882 3003 Q CB 1.591 30.306 28.738 -0.038 0.000 1.275 3003 Q HN 0.777 nan 8.270 nan 0.000 0.445 3004 L N 4.316 125.539 121.223 -0.001 0.000 2.298 3004 L HA 0.531 4.871 4.340 -0.001 0.000 0.284 3004 L C -0.946 175.929 176.870 0.008 0.000 1.013 3004 L CA -0.981 53.855 54.840 -0.008 0.000 0.824 3004 L CB 1.654 43.722 42.059 0.015 0.000 1.221 3004 L HN 0.408 nan 8.230 nan 0.000 0.418 3005 V N 3.193 123.094 119.914 -0.022 0.000 2.409 3005 V HA 0.327 4.447 4.120 -0.001 0.000 0.291 3005 V C 0.046 176.136 176.094 -0.007 0.000 1.020 3005 V CA -0.677 61.622 62.300 -0.003 0.000 0.848 3005 V CB 1.777 33.592 31.823 -0.013 0.000 0.990 3005 V HN 0.721 nan 8.190 nan 0.000 0.430 3006 E N 2.070 122.289 120.200 0.031 0.000 2.250 3006 E HA 0.510 4.860 4.350 -0.001 0.000 0.265 3006 E C 0.022 176.649 176.600 0.046 0.000 1.033 3006 E CA -0.515 55.920 56.400 0.058 0.000 0.888 3006 E CB 1.546 31.315 29.700 0.115 0.000 1.151 3006 E HN 0.766 nan 8.360 nan 0.000 0.412 3007 S N 0.001 115.735 115.700 0.056 0.000 2.624 3007 S HA 0.376 4.845 4.470 -0.001 0.000 0.263 3007 S C 0.612 175.229 174.600 0.029 0.000 1.287 3007 S CA -0.678 57.542 58.200 0.033 0.000 0.990 3007 S CB 0.930 64.150 63.200 0.033 0.000 0.950 3007 S HN 0.597 nan 8.310 nan 0.000 0.561 3008 G N -0.400 108.406 108.800 0.010 0.000 2.616 3008 G HA2 0.519 4.478 3.960 -0.001 0.000 0.268 3008 G HA3 0.519 4.478 3.960 -0.001 0.000 0.268 3008 G C 0.207 175.102 174.900 -0.008 0.000 1.213 3008 G CA -0.555 44.544 45.100 -0.001 0.000 0.926 3008 G HN 1.203 nan 8.290 nan 0.000 0.523 3009 A N -0.117 122.692 122.820 -0.019 0.000 2.520 3009 A HA 0.433 4.753 4.320 -0.001 0.000 0.235 3009 A C 0.386 177.950 177.584 -0.033 0.000 1.065 3009 A CA 0.311 52.331 52.037 -0.027 0.000 0.764 3009 A CB 0.165 19.139 19.000 -0.043 0.000 1.002 3009 A HN 0.568 nan 8.150 nan 0.000 0.502 3010 E N 0.383 120.563 120.200 -0.034 0.000 2.256 3010 E HA 0.575 4.924 4.350 -0.001 0.000 0.267 3010 E C -1.354 175.234 176.600 -0.020 0.000 0.892 3010 E CA -0.661 55.718 56.400 -0.034 0.000 0.775 3010 E CB 2.077 31.744 29.700 -0.056 0.000 1.207 3010 E HN 0.338 nan 8.360 nan 0.000 0.420 3011 V N 2.319 122.233 119.914 -0.000 0.000 2.577 3011 V HA 0.460 4.580 4.120 -0.001 0.000 0.303 3011 V C -0.335 175.803 176.094 0.073 0.000 1.042 3011 V CA -0.907 61.421 62.300 0.046 0.000 0.872 3011 V CB 1.804 33.658 31.823 0.051 0.000 0.998 3011 V HN 0.448 nan 8.190 nan 0.000 0.423 3012 K N 2.887 123.346 120.400 0.098 0.000 2.469 3012 K HA 0.600 4.920 4.320 -0.001 0.000 0.254 3012 K C -1.028 175.626 176.600 0.089 0.000 0.939 3012 K CA -0.963 55.365 56.287 0.068 0.000 0.812 3012 K CB 2.781 35.296 32.500 0.024 0.000 1.301 3012 K HN 0.438 nan 8.250 nan 0.000 0.433 3013 K N 1.611 122.045 120.400 0.055 0.000 2.185 3013 K HA 0.353 4.673 4.320 -0.001 0.000 0.271 3013 K C -2.407 174.209 176.600 0.026 0.000 1.013 3013 K CA -2.063 54.247 56.287 0.038 0.000 0.943 3013 K CB 0.203 32.713 32.500 0.017 0.000 0.998 3013 K HN 0.246 nan 8.250 nan 0.000 0.468 3014 P HA -0.030 nan 4.420 nan 0.000 0.265 3014 P C 0.714 178.017 177.300 0.004 0.000 1.193 3014 P CA 0.849 63.958 63.100 0.016 0.000 0.765 3014 P CB 0.394 32.100 31.700 0.011 0.000 0.823 3015 G N 1.287 110.087 108.800 0.001 0.000 2.254 3015 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.225 3015 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.225 3015 G C 0.600 175.492 174.900 -0.014 0.000 1.003 3015 G CA 0.071 45.166 45.100 -0.007 0.000 0.622 3015 G HN 0.576 nan 8.290 nan 0.000 0.507 3016 S N 0.237 115.929 115.700 -0.012 0.000 2.626 3016 S HA 0.666 5.136 4.470 -0.001 0.000 0.257 3016 S C 0.734 175.312 174.600 -0.036 0.000 1.288 3016 S CA 0.407 58.595 58.200 -0.021 0.000 0.980 3016 S CB 1.277 64.468 63.200 -0.014 0.000 0.975 3016 S HN 1.546 nan 8.310 nan 0.000 0.577 3017 S N -0.571 115.100 115.700 -0.049 0.000 2.648 3017 S HA 0.802 5.271 4.470 -0.001 0.000 0.305 3017 S C -0.815 173.732 174.600 -0.088 0.000 1.094 3017 S CA -0.763 57.393 58.200 -0.073 0.000 0.983 3017 S CB 1.567 64.721 63.200 -0.077 0.000 1.101 3017 S HN 0.577 nan 8.310 nan 0.000 0.514 3018 V N 0.490 120.328 119.914 -0.128 0.000 2.925 3018 V HA 0.742 4.861 4.120 -0.001 0.000 0.311 3018 V C -1.480 174.504 176.094 -0.183 0.000 1.104 3018 V CA -0.744 61.465 62.300 -0.152 0.000 0.954 3018 V CB 2.078 33.784 31.823 -0.195 0.000 1.022 3018 V HN 1.080 nan 8.190 nan 0.000 0.427 3019 K N 4.542 124.851 120.400 -0.152 0.000 2.545 3019 K HA 0.746 5.066 4.320 -0.001 0.000 0.252 3019 K C -1.732 174.806 176.600 -0.104 0.000 0.948 3019 K CA -0.471 55.731 56.287 -0.142 0.000 0.827 3019 K CB 1.960 34.402 32.500 -0.097 0.000 1.128 3019 K HN 0.568 nan 8.250 nan 0.000 0.429 3020 V N 2.624 122.431 119.914 -0.179 0.000 2.630 3020 V HA 0.486 4.606 4.120 -0.001 0.000 0.305 3020 V C -0.111 175.986 176.094 0.004 0.000 1.046 3020 V CA -0.637 61.594 62.300 -0.114 0.000 0.934 3020 V CB 1.703 33.394 31.823 -0.220 0.000 1.003 3020 V HN 0.949 nan 8.190 nan 0.000 0.451 3021 S N 1.927 117.684 115.700 0.095 0.000 2.677 3021 S HA 0.755 5.224 4.470 -0.001 0.000 0.304 3021 S C -0.775 173.880 174.600 0.092 0.000 1.108 3021 S CA -0.746 57.449 58.200 -0.008 0.000 0.944 3021 S CB 1.915 65.010 63.200 -0.176 0.000 1.127 3021 S HN 1.120 nan 8.310 nan 0.000 0.511 3022 c N 2.001 120.557 118.600 -0.072 0.000 2.727 3022 c HA 0.715 5.285 4.570 -0.001 0.000 0.369 3022 c C -1.050 172.905 174.090 -0.224 0.000 1.067 3022 c CA -0.525 55.746 56.329 -0.097 0.000 1.273 3022 c CB 0.247 42.669 42.510 -0.147 0.000 1.778 3022 c HN 1.101 nan 8.230 nan 0.000 0.467 3023 K N 4.553 124.845 120.400 -0.179 0.000 2.248 3023 K HA 0.719 5.038 4.320 -0.001 0.000 0.281 3023 K C -0.098 176.401 176.600 -0.168 0.000 1.054 3023 K CA 0.103 56.270 56.287 -0.199 0.000 0.903 3023 K CB 1.053 33.465 32.500 -0.147 0.000 1.077 3023 K HN 0.894 nan 8.250 nan 0.000 0.474 3024 A N 3.718 126.424 122.820 -0.190 0.000 2.260 3024 A HA 0.566 4.885 4.320 -0.001 0.000 0.308 3024 A C -0.760 176.775 177.584 -0.081 0.000 1.254 3024 A CA -0.523 51.458 52.037 -0.094 0.000 0.874 3024 A CB 0.533 19.557 19.000 0.039 0.000 1.153 3024 A HN 0.716 nan 8.150 nan 0.000 0.527 3025 S N 0.445 116.096 115.700 -0.081 0.000 2.566 3025 S HA 0.791 5.261 4.470 -0.001 0.000 0.298 3025 S C 0.869 175.425 174.600 -0.073 0.000 1.083 3025 S CA 0.178 58.336 58.200 -0.069 0.000 0.978 3025 S CB 1.762 64.925 63.200 -0.062 0.000 1.073 3025 S HN 2.110 nan 8.310 nan 0.000 0.491 3026 G N 1.126 109.900 108.800 -0.045 0.000 2.201 3026 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.212 3026 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.212 3026 G C -0.400 174.491 174.900 -0.015 0.000 0.994 3026 G CA 0.224 45.301 45.100 -0.038 0.000 0.644 3026 G HN 0.669 nan 8.290 nan 0.000 0.508 3027 D N -1.085 119.318 120.400 0.004 0.000 2.677 3027 D HA 0.568 5.207 4.640 -0.001 0.000 0.298 3027 D C -0.072 176.331 176.300 0.171 0.000 1.250 3027 D CA 0.570 54.627 54.000 0.095 0.000 0.888 3027 D CB 1.172 42.055 40.800 0.137 0.000 1.397 3027 D HN 0.208 nan 8.370 nan 0.000 0.461 3028 T N 0.921 115.642 114.554 0.277 0.000 2.738 3028 T HA 0.112 4.462 4.350 -0.001 0.000 0.293 3028 T C 1.335 176.277 174.700 0.404 0.000 0.913 3028 T CA -0.251 62.024 62.100 0.292 0.000 1.103 3028 T CB -0.480 68.529 68.868 0.235 0.000 0.880 3028 T HN 0.300 nan 8.240 nan 0.000 0.526 3029 F N 5.744 125.812 119.950 0.196 0.000 2.087 3029 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 3029 F C 1.834 177.829 175.800 0.326 0.000 1.100 3029 F CA 2.081 60.226 58.000 0.243 0.000 1.226 3029 F CB -0.260 38.825 39.000 0.143 0.000 0.983 3029 F HN 0.805 nan 8.300 nan 0.000 0.479 3030 I N -1.765 118.940 120.570 0.225 0.000 3.444 3030 I HA -0.013 4.157 4.170 -0.001 0.000 0.287 3030 I C 1.541 177.696 176.117 0.062 0.000 1.302 3030 I CA 0.762 62.114 61.300 0.087 0.000 1.368 3030 I CB -0.541 37.537 38.000 0.130 0.000 1.048 3030 I HN 0.082 nan 8.210 nan 0.000 0.487 3031 R N -0.195 120.356 120.500 0.084 0.000 2.317 3031 R HA 0.227 4.566 4.340 -0.001 0.000 0.208 3031 R C -0.670 175.364 176.300 -0.443 0.000 0.914 3031 R CA 0.047 56.051 56.100 -0.159 0.000 1.060 3031 R CB 0.194 30.417 30.300 -0.128 0.000 1.015 3031 R HN 0.316 nan 8.270 nan 0.000 0.498 3032 Y N -0.079 120.036 120.300 -0.309 0.000 2.468 3032 Y HA 0.224 4.773 4.550 -0.001 0.000 0.342 3032 Y C 0.524 176.052 175.900 -0.621 0.000 1.021 3032 Y CA -1.048 56.724 58.100 -0.545 0.000 1.079 3032 Y CB 1.802 39.819 38.460 -0.739 0.000 1.226 3032 Y HN -0.124 nan 8.280 nan 0.000 0.460 3033 S N 1.627 117.024 115.700 -0.505 0.000 2.608 3033 S HA 0.801 5.270 4.470 -0.001 0.000 0.291 3033 S C -1.202 173.021 174.600 -0.628 0.000 1.146 3033 S CA -0.620 57.367 58.200 -0.354 0.000 1.043 3033 S CB 0.866 63.978 63.200 -0.146 0.000 1.037 3033 S HN 0.387 nan 8.310 nan 0.000 0.520 3034 F N 0.108 120.018 119.950 -0.067 0.000 2.551 3034 F HA 0.611 5.138 4.527 -0.001 0.000 0.316 3034 F C 0.462 176.185 175.800 -0.128 0.000 1.089 3034 F CA -0.517 57.405 58.000 -0.130 0.000 0.915 3034 F CB 2.805 41.723 39.000 -0.138 0.000 1.186 3034 F HN 0.572 nan 8.300 nan 0.000 0.456 3035 T N 0.987 115.493 114.554 -0.080 0.000 2.900 3035 T HA 0.367 4.716 4.350 -0.001 0.000 0.295 3035 T C -1.616 172.904 174.700 -0.300 0.000 1.044 3035 T CA -0.706 61.316 62.100 -0.130 0.000 0.995 3035 T CB 1.072 69.886 68.868 -0.089 0.000 1.072 3035 T HN 0.389 nan 8.240 nan 0.000 0.473 3036 W N 1.654 122.879 121.300 -0.126 0.000 2.529 3036 W HA 0.680 5.339 4.660 -0.000 0.000 0.321 3036 W C -0.867 175.625 176.519 -0.046 0.000 1.047 3036 W CA -0.556 56.775 57.345 -0.023 0.000 1.216 3036 W CB 1.351 30.836 29.460 0.042 0.000 1.357 3036 W HN 0.310 nan 8.180 nan 0.000 0.489 3037 V N 4.531 124.633 119.914 0.314 0.000 2.638 3037 V HA 0.580 4.699 4.120 -0.001 0.000 0.306 3037 V C -0.151 176.170 176.094 0.378 0.000 1.052 3037 V CA -1.283 61.215 62.300 0.329 0.000 0.885 3037 V CB 1.672 33.748 31.823 0.422 0.000 0.999 3037 V HN 0.601 nan 8.190 nan 0.000 0.424 3038 R N 3.329 123.937 120.500 0.180 0.000 2.873 3038 R HA 0.852 5.192 4.340 -0.001 0.000 0.264 3038 R C -0.975 175.352 176.300 0.045 0.000 1.026 3038 R CA -0.949 55.108 56.100 -0.072 0.000 1.002 3038 R CB 2.227 32.149 30.300 -0.630 0.000 1.174 3038 R HN 0.618 nan 8.270 nan 0.000 0.488 3039 Q N 1.248 121.037 119.800 -0.018 0.000 2.374 3039 Q HA 0.418 4.758 4.340 -0.001 0.000 0.250 3039 Q C -1.542 174.469 176.000 0.018 0.000 0.918 3039 Q CA -0.488 55.360 55.803 0.075 0.000 0.778 3039 Q CB 2.149 31.023 28.738 0.226 0.000 1.328 3039 Q HN 0.857 nan 8.270 nan 0.000 0.445 3040 A N 4.542 127.377 122.820 0.024 0.000 2.386 3040 A HA 0.565 4.885 4.320 -0.001 0.000 0.248 3040 A C -2.330 175.292 177.584 0.065 0.000 1.082 3040 A CA -1.140 50.922 52.037 0.041 0.000 0.789 3040 A CB -0.084 18.948 19.000 0.052 0.000 1.025 3040 A HN 0.553 nan 8.150 nan 0.000 0.490 3041 P HA 0.182 nan 4.420 nan 0.000 0.261 3041 P C 1.020 178.368 177.300 0.079 0.000 1.183 3041 P CA 2.052 65.203 63.100 0.086 0.000 0.761 3041 P CB 0.406 32.172 31.700 0.109 0.000 0.785 3042 G N 1.881 110.725 108.800 0.074 0.000 2.189 3042 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.267 3042 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.267 3042 G C 0.215 175.150 174.900 0.059 0.000 0.975 3042 G CA 0.032 45.172 45.100 0.065 0.000 0.644 3042 G HN 0.566 nan 8.290 nan 0.000 0.537 3043 Q N -0.562 119.276 119.800 0.062 0.000 2.286 3043 Q HA 0.613 4.953 4.340 -0.001 0.000 0.250 3043 Q C 0.978 177.016 176.000 0.062 0.000 1.021 3043 Q CA -0.452 55.386 55.803 0.059 0.000 0.930 3043 Q CB 1.277 30.051 28.738 0.060 0.000 1.266 3043 Q HN 0.350 nan 8.270 nan 0.000 0.491 3044 G N -0.222 108.614 108.800 0.061 0.000 2.543 3044 G HA2 0.470 4.430 3.960 -0.001 0.000 0.290 3044 G HA3 0.470 4.430 3.960 -0.001 0.000 0.290 3044 G C -0.601 174.353 174.900 0.089 0.000 1.310 3044 G CA -0.757 44.381 45.100 0.064 0.000 1.025 3044 G HN 0.383 nan 8.290 nan 0.000 0.502 3045 L N -0.028 121.255 121.223 0.101 0.000 2.397 3045 L HA 0.364 4.703 4.340 -0.001 0.000 0.271 3045 L C 0.376 177.346 176.870 0.166 0.000 1.148 3045 L CA -0.036 54.896 54.840 0.154 0.000 0.825 3045 L CB 1.025 43.185 42.059 0.168 0.000 1.117 3045 L HN 0.537 nan 8.230 nan 0.000 0.456 3046 E N 2.533 122.848 120.200 0.192 0.000 2.216 3046 E HA 0.125 4.474 4.350 -0.001 0.000 0.260 3046 E C -1.498 175.268 176.600 0.277 0.000 0.880 3046 E CA -0.798 55.721 56.400 0.199 0.000 0.765 3046 E CB 1.180 30.959 29.700 0.132 0.000 1.174 3046 E HN 0.488 nan 8.360 nan 0.000 0.417 3047 W N 6.580 127.955 121.300 0.126 0.000 2.308 3047 W HA 0.085 4.744 4.660 -0.001 0.000 0.324 3047 W C 0.369 176.990 176.519 0.169 0.000 1.387 3047 W CA 0.275 57.708 57.345 0.148 0.000 1.250 3047 W CB 0.620 30.146 29.460 0.112 0.000 1.257 3047 W HN 0.713 nan 8.180 nan 0.000 0.554 3048 M N 4.490 123.951 119.600 -0.231 0.000 2.657 3048 M HA 0.341 4.821 4.480 -0.001 0.000 0.262 3048 M C 0.974 177.012 176.300 -0.437 0.000 1.213 3048 M CA 0.931 56.143 55.300 -0.147 0.000 1.182 3048 M CB 0.256 32.888 32.600 0.053 0.000 1.303 3048 M HN 0.532 nan 8.290 nan 0.000 0.501 3049 G N 0.672 108.820 108.800 -1.087 0.000 2.321 3049 G HA2 0.410 4.369 3.960 -0.001 0.000 0.298 3049 G HA3 0.410 4.369 3.960 -0.001 0.000 0.298 3049 G C -1.983 172.546 174.900 -0.617 0.000 1.385 3049 G CA -0.935 43.594 45.100 -0.952 0.000 0.856 3049 G HN 0.195 nan 8.290 nan 0.000 0.584 3050 R N -0.353 120.014 120.500 -0.222 0.000 2.584 3050 R HA 0.661 5.001 4.340 -0.001 0.000 0.276 3050 R C -1.701 174.628 176.300 0.049 0.000 1.046 3050 R CA -0.876 55.248 56.100 0.041 0.000 0.906 3050 R CB 1.868 32.338 30.300 0.283 0.000 1.215 3050 R HN 0.740 nan 8.270 nan 0.000 0.449 3051 I N 5.619 126.245 120.570 0.093 0.000 2.354 3051 I HA 0.353 4.523 4.170 -0.001 0.000 0.292 3051 I C -0.435 175.729 176.117 0.080 0.000 0.989 3051 I CA -1.007 60.333 61.300 0.066 0.000 1.188 3051 I CB 1.214 39.290 38.000 0.127 0.000 1.342 3051 I HN 0.689 nan 8.210 nan 0.000 0.457 3052 I N 8.076 128.668 120.570 0.036 0.000 2.357 3052 I HA 0.016 4.185 4.170 -0.001 0.000 0.300 3052 I C 1.387 177.503 176.117 -0.001 0.000 1.159 3052 I CA 0.081 61.399 61.300 0.030 0.000 1.339 3052 I CB 0.377 38.336 38.000 -0.068 0.000 1.458 3052 I HN 0.700 nan 8.210 nan 0.000 0.577 3053 T N 4.849 119.428 114.554 0.042 0.000 2.699 3053 T HA -0.242 4.107 4.350 -0.001 0.000 0.268 3053 T C 1.883 176.588 174.700 0.009 0.000 1.036 3053 T CA 1.540 63.652 62.100 0.021 0.000 1.147 3053 T CB -0.077 68.744 68.868 -0.077 0.000 0.862 3053 T HN 0.613 nan 8.240 nan 0.000 0.446 3054 I N 0.006 120.571 120.570 -0.008 0.000 2.493 3054 I HA -0.086 4.084 4.170 -0.001 0.000 0.254 3054 I C 1.359 177.448 176.117 -0.045 0.000 1.160 3054 I CA 1.062 62.355 61.300 -0.012 0.000 1.445 3054 I CB 0.095 38.086 38.000 -0.014 0.000 1.086 3054 I HN 0.125 nan 8.210 nan 0.000 0.433 3055 L N -0.015 121.151 121.223 -0.095 0.000 2.554 3055 L HA 0.110 4.450 4.340 -0.001 0.000 0.225 3055 L C 0.648 177.490 176.870 -0.047 0.000 1.104 3055 L CA 0.767 55.552 54.840 -0.091 0.000 0.866 3055 L CB -0.787 41.182 42.059 -0.150 0.000 1.047 3055 L HN 0.234 nan 8.230 nan 0.000 0.468 3056 D N -0.643 119.745 120.400 -0.020 0.000 2.772 3056 D HA -0.174 4.465 4.640 -0.001 0.000 0.233 3056 D C -0.622 175.660 176.300 -0.031 0.000 1.143 3056 D CA 0.433 54.436 54.000 0.006 0.000 0.700 3056 D CB -0.616 40.199 40.800 0.025 0.000 1.076 3056 D HN -0.013 nan 8.370 nan 0.000 0.430 3057 V N 0.182 120.049 119.914 -0.078 0.000 2.487 3057 V HA 0.858 4.978 4.120 -0.001 0.000 0.298 3057 V C 0.480 176.409 176.094 -0.275 0.000 1.028 3057 V CA -0.220 61.979 62.300 -0.169 0.000 0.860 3057 V CB 1.717 33.434 31.823 -0.177 0.000 0.991 3057 V HN 0.351 nan 8.190 nan 0.000 0.427 3058 A N 3.825 126.416 122.820 -0.382 0.000 2.355 3058 A HA 0.904 5.224 4.320 -0.001 0.000 0.324 3058 A C -1.016 176.023 177.584 -0.908 0.000 1.117 3058 A CA -0.520 51.212 52.037 -0.507 0.000 0.785 3058 A CB 0.946 19.742 19.000 -0.339 0.000 1.254 3058 A HN 0.975 nan 8.150 nan 0.000 0.453 3059 H N -0.606 118.174 119.070 -0.483 0.000 2.622 3059 H HA 0.619 5.174 4.556 -0.001 0.000 0.363 3059 H C -1.571 173.477 175.328 -0.467 0.000 1.151 3059 H CA -0.160 55.654 56.048 -0.390 0.000 1.184 3059 H CB 1.570 31.332 29.762 0.000 0.000 1.643 3059 H HN 0.661 nan 8.280 nan 0.000 0.531 3060 Y N -0.086 120.378 120.300 0.273 0.000 2.562 3060 Y HA 0.580 5.130 4.550 -0.001 0.000 0.343 3060 Y C 0.161 176.245 175.900 0.307 0.000 1.025 3060 Y CA -1.587 56.603 58.100 0.150 0.000 1.082 3060 Y CB 1.484 39.998 38.460 0.090 0.000 1.264 3060 Y HN 0.730 nan 8.280 nan 0.000 0.478 3061 A N 2.475 125.566 122.820 0.451 0.000 2.462 3061 A HA 0.227 4.546 4.320 -0.001 0.000 0.243 3061 A C -1.867 175.927 177.584 0.351 0.000 1.076 3061 A CA -1.057 51.262 52.037 0.469 0.000 0.773 3061 A CB -0.087 19.153 19.000 0.400 0.000 1.010 3061 A HN 0.639 nan 8.150 nan 0.000 0.493 3062 P HA -0.164 nan 4.420 nan 0.000 0.215 3062 P C 0.667 178.161 177.300 0.323 0.000 1.153 3062 P CA 1.576 64.855 63.100 0.299 0.000 0.853 3062 P CB -0.023 31.859 31.700 0.303 0.000 0.788 3063 H N -1.802 117.347 119.070 0.131 0.000 2.521 3063 H HA 0.070 4.626 4.556 -0.001 0.000 0.286 3063 H C 1.681 177.059 175.328 0.084 0.000 1.034 3063 H CA 0.873 56.981 56.048 0.100 0.000 1.278 3063 H CB -0.742 29.081 29.762 0.102 0.000 1.386 3063 H HN 0.154 nan 8.280 nan 0.000 0.567 3064 L N -0.791 120.559 121.223 0.210 0.000 2.642 3064 L HA 0.105 4.445 4.340 -0.001 0.000 0.233 3064 L C 0.591 177.485 176.870 0.040 0.000 1.077 3064 L CA -0.196 54.710 54.840 0.109 0.000 0.879 3064 L CB 0.210 42.330 42.059 0.101 0.000 1.151 3064 L HN 0.020 nan 8.230 nan 0.000 0.495 3065 Q N 1.210 121.067 119.800 0.096 0.000 2.436 3065 Q HA 0.133 4.472 4.340 -0.001 0.000 0.326 3065 Q C 1.004 177.003 176.000 -0.001 0.000 1.079 3065 Q CA 1.633 57.477 55.803 0.068 0.000 1.049 3065 Q CB 0.253 29.079 28.738 0.147 0.000 1.047 3065 Q HN 0.403 nan 8.270 nan 0.000 0.386 3066 G N 3.871 112.629 108.800 -0.071 0.000 2.376 3066 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.208 3066 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.208 3066 G C 0.564 175.401 174.900 -0.105 0.000 1.032 3066 G CA 0.167 45.229 45.100 -0.064 0.000 0.641 3066 G HN 0.716 nan 8.290 nan 0.000 0.503 3067 R N 0.084 120.512 120.500 -0.120 0.000 2.472 3067 R HA 0.666 5.006 4.340 -0.001 0.000 0.279 3067 R C 0.211 176.404 176.300 -0.178 0.000 0.953 3067 R CA 0.358 56.385 56.100 -0.121 0.000 1.088 3067 R CB 0.823 31.081 30.300 -0.070 0.000 1.197 3067 R HN 0.675 nan 8.270 nan 0.000 0.536 3068 V N 1.089 120.825 119.914 -0.298 0.000 2.555 3068 V HA 0.536 4.656 4.120 -0.001 0.000 0.302 3068 V C -1.232 174.507 176.094 -0.592 0.000 1.038 3068 V CA -0.237 61.834 62.300 -0.381 0.000 0.887 3068 V CB 2.206 33.832 31.823 -0.328 0.000 0.991 3068 V HN 0.312 nan 8.190 nan 0.000 0.434 3069 T N 7.678 122.027 114.554 -0.341 0.000 2.928 3069 T HA 0.590 4.940 4.350 -0.001 0.000 0.296 3069 T C -0.706 173.997 174.700 0.005 0.000 1.000 3069 T CA -0.127 61.871 62.100 -0.170 0.000 0.989 3069 T CB 1.185 69.994 68.868 -0.098 0.000 1.005 3069 T HN 0.521 nan 8.240 nan 0.000 0.442 3070 I N 3.611 124.334 120.570 0.255 0.000 2.378 3070 I HA 0.528 4.698 4.170 -0.001 0.000 0.291 3070 I C 0.561 176.804 176.117 0.210 0.000 0.992 3070 I CA -0.570 60.863 61.300 0.222 0.000 1.154 3070 I CB 1.863 40.055 38.000 0.320 0.000 1.315 3070 I HN 0.713 nan 8.210 nan 0.000 0.448 3071 T N 2.373 117.059 114.554 0.218 0.000 2.887 3071 T HA 0.919 5.269 4.350 -0.001 0.000 0.292 3071 T C -0.745 174.139 174.700 0.306 0.000 1.087 3071 T CA -1.000 61.230 62.100 0.217 0.000 1.009 3071 T CB 2.297 71.257 68.868 0.152 0.000 1.203 3071 T HN 0.677 nan 8.240 nan 0.000 0.518 3072 A N 0.772 123.763 122.820 0.285 0.000 2.459 3072 A HA 0.645 4.965 4.320 -0.001 0.000 0.296 3072 A C -1.522 176.253 177.584 0.318 0.000 1.039 3072 A CA -0.697 51.545 52.037 0.343 0.000 0.698 3072 A CB 1.704 20.912 19.000 0.346 0.000 1.261 3072 A HN 0.813 nan 8.150 nan 0.000 0.405 3073 D N 2.033 122.607 120.400 0.290 0.000 2.454 3073 D HA 0.303 4.943 4.640 -0.001 0.000 0.225 3073 D C 0.783 177.111 176.300 0.046 0.000 1.081 3073 D CA -0.219 53.884 54.000 0.171 0.000 0.864 3073 D CB 1.040 41.952 40.800 0.187 0.000 1.040 3073 D HN 0.501 nan 8.370 nan 0.000 0.517 3074 K N 0.918 121.411 120.400 0.154 0.000 2.209 3074 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 3074 K C 1.912 178.487 176.600 -0.042 0.000 1.048 3074 K CA 1.220 57.595 56.287 0.146 0.000 0.940 3074 K CB 0.123 32.766 32.500 0.238 0.000 0.729 3074 K HN 0.394 nan 8.250 nan 0.000 0.451 3075 S N 0.330 116.014 115.700 -0.027 0.000 2.402 3075 S HA -0.112 4.357 4.470 -0.001 0.000 0.229 3075 S C 1.872 176.410 174.600 -0.103 0.000 1.021 3075 S CA 1.471 59.646 58.200 -0.042 0.000 0.974 3075 S CB -0.373 62.820 63.200 -0.012 0.000 0.800 3075 S HN 0.367 nan 8.310 nan 0.000 0.484 3076 T N -2.567 111.891 114.554 -0.161 0.000 3.132 3076 T HA 0.385 4.735 4.350 -0.001 0.000 0.274 3076 T C 0.378 174.850 174.700 -0.379 0.000 1.011 3076 T CA 0.241 62.225 62.100 -0.193 0.000 0.899 3076 T CB -0.361 68.443 68.868 -0.106 0.000 1.089 3076 T HN 0.248 nan 8.240 nan 0.000 0.543 3077 S N 1.186 116.470 115.700 -0.694 0.000 3.559 3077 S HA -0.139 4.331 4.470 -0.001 0.000 0.369 3077 S C 0.142 174.120 174.600 -1.037 0.000 0.987 3077 S CA 0.871 58.212 58.200 -1.432 0.000 1.187 3077 S CB -2.048 60.677 63.200 -0.792 0.000 0.914 3077 S HN 0.834 nan 8.310 nan 0.000 0.480 3078 T N 1.092 115.224 114.554 -0.703 0.000 2.841 3078 T HA 0.578 4.927 4.350 -0.001 0.000 0.283 3078 T C 0.100 174.620 174.700 -0.300 0.000 1.000 3078 T CA -0.589 61.242 62.100 -0.448 0.000 0.977 3078 T CB 1.848 70.463 68.868 -0.423 0.000 0.979 3078 T HN 0.084 nan 8.240 nan 0.000 0.446 3079 V N 3.436 123.153 119.914 -0.329 0.000 2.547 3079 V HA 0.556 4.676 4.120 -0.001 0.000 0.299 3079 V C -1.191 174.829 176.094 -0.124 0.000 1.040 3079 V CA -0.827 61.413 62.300 -0.099 0.000 0.913 3079 V CB 1.010 32.743 31.823 -0.150 0.000 0.992 3079 V HN 0.815 nan 8.190 nan 0.000 0.449 3080 Y N 3.745 124.188 120.300 0.238 0.000 2.485 3080 Y HA 0.731 5.281 4.550 -0.001 0.000 0.345 3080 Y C -0.365 175.466 175.900 -0.115 0.000 0.998 3080 Y CA -0.897 57.258 58.100 0.092 0.000 1.059 3080 Y CB 2.045 40.503 38.460 -0.004 0.000 1.234 3080 Y HN 0.531 nan 8.280 nan 0.000 0.461 3081 L N 2.804 123.774 121.223 -0.422 0.000 2.349 3081 L HA 0.540 4.880 4.340 -0.001 0.000 0.278 3081 L C -0.882 175.715 176.870 -0.456 0.000 0.996 3081 L CA -0.416 53.949 54.840 -0.791 0.000 0.825 3081 L CB 1.588 42.515 42.059 -1.886 0.000 1.243 3081 L HN 0.730 nan 8.230 nan 0.000 0.412 3082 E N 5.179 125.199 120.200 -0.301 0.000 2.171 3082 E HA 0.437 4.787 4.350 -0.001 0.000 0.271 3082 E C -1.826 174.631 176.600 -0.239 0.000 0.916 3082 E CA -0.669 55.587 56.400 -0.240 0.000 0.774 3082 E CB 1.526 31.126 29.700 -0.167 0.000 1.128 3082 E HN 0.721 nan 8.360 nan 0.000 0.403 3083 L N 5.128 126.214 121.223 -0.229 0.000 2.349 3083 L HA 0.537 4.876 4.340 -0.001 0.000 0.278 3083 L C -0.485 176.306 176.870 -0.132 0.000 0.996 3083 L CA -0.613 54.120 54.840 -0.177 0.000 0.825 3083 L CB 1.289 43.239 42.059 -0.182 0.000 1.243 3083 L HN 0.633 nan 8.230 nan 0.000 0.412 3084 R N 2.640 123.077 120.500 -0.105 0.000 2.674 3084 R HA 0.374 4.714 4.340 -0.001 0.000 0.266 3084 R C -0.079 176.190 176.300 -0.053 0.000 1.016 3084 R CA -0.724 55.328 56.100 -0.080 0.000 1.062 3084 R CB 0.811 31.063 30.300 -0.080 0.000 1.142 3084 R HN 0.678 nan 8.270 nan 0.000 0.517 3085 N N 0.497 119.172 118.700 -0.042 0.000 2.688 3085 N HA -0.207 4.533 4.740 -0.001 0.000 0.258 3085 N C -0.959 174.543 175.510 -0.014 0.000 1.016 3085 N CA -0.126 52.909 53.050 -0.025 0.000 0.747 3085 N CB -1.112 37.361 38.487 -0.023 0.000 0.895 3085 N HN 0.353 nan 8.380 nan 0.000 0.543 3086 L N 0.575 121.790 121.223 -0.013 0.000 2.485 3086 L HA 0.167 4.506 4.340 -0.001 0.000 0.275 3086 L C 1.190 178.072 176.870 0.020 0.000 1.207 3086 L CA 0.403 55.245 54.840 0.003 0.000 0.855 3086 L CB 0.417 42.474 42.059 -0.002 0.000 1.114 3086 L HN 0.254 nan 8.230 nan 0.000 0.485 3087 R N 0.783 121.305 120.500 0.037 0.000 2.787 3087 R HA 0.261 4.601 4.340 -0.001 0.000 0.271 3087 R C 1.109 177.445 176.300 0.060 0.000 0.993 3087 R CA -0.293 55.832 56.100 0.042 0.000 0.993 3087 R CB 1.637 31.962 30.300 0.042 0.000 1.155 3087 R HN 0.757 nan 8.270 nan 0.000 0.486 3088 S N 0.335 116.068 115.700 0.055 0.000 2.402 3088 S HA -0.197 4.272 4.470 -0.001 0.000 0.233 3088 S C 1.112 175.763 174.600 0.086 0.000 1.030 3088 S CA 1.751 59.992 58.200 0.070 0.000 1.003 3088 S CB -0.382 62.847 63.200 0.049 0.000 0.813 3088 S HN 0.795 nan 8.310 nan 0.000 0.477 3089 D N 0.971 121.416 120.400 0.076 0.000 2.378 3089 D HA -0.061 4.578 4.640 -0.001 0.000 0.227 3089 D C 0.284 176.646 176.300 0.104 0.000 1.012 3089 D CA 0.480 54.530 54.000 0.083 0.000 0.905 3089 D CB -0.339 40.504 40.800 0.070 0.000 0.895 3089 D HN 0.323 nan 8.370 nan 0.000 0.532 3090 D N 0.975 121.448 120.400 0.121 0.000 2.340 3090 D HA -0.018 4.621 4.640 -0.001 0.000 0.220 3090 D C 0.169 176.609 176.300 0.234 0.000 1.039 3090 D CA 0.331 54.438 54.000 0.179 0.000 0.866 3090 D CB 0.089 40.989 40.800 0.165 0.000 0.913 3090 D HN 0.074 nan 8.370 nan 0.000 0.523 3091 T N 1.518 116.179 114.554 0.177 0.000 2.793 3091 T HA 0.401 4.751 4.350 -0.001 0.000 0.289 3091 T C 0.219 175.012 174.700 0.155 0.000 0.956 3091 T CA 0.104 62.316 62.100 0.186 0.000 1.177 3091 T CB 0.627 69.597 68.868 0.169 0.000 0.897 3091 T HN 0.134 nan 8.240 nan 0.000 0.533 3092 A N 3.271 126.199 122.820 0.179 0.000 2.544 3092 A HA 0.609 4.928 4.320 -0.001 0.000 0.291 3092 A C -0.998 176.607 177.584 0.035 0.000 1.055 3092 A CA -0.805 51.244 52.037 0.020 0.000 0.651 3092 A CB 0.877 19.738 19.000 -0.233 0.000 1.296 3092 A HN 0.543 nan 8.150 nan 0.000 0.431 3093 V N 1.121 120.983 119.914 -0.086 0.000 2.461 3093 V HA 0.351 4.471 4.120 -0.001 0.000 0.275 3093 V C -0.985 174.913 176.094 -0.328 0.000 1.047 3093 V CA 0.194 62.391 62.300 -0.171 0.000 0.955 3093 V CB 0.447 32.085 31.823 -0.307 0.000 0.988 3093 V HN 0.653 nan 8.190 nan 0.000 0.471 3094 Y N 4.628 124.819 120.300 -0.183 0.000 2.335 3094 Y HA 0.557 5.107 4.550 -0.001 0.000 0.339 3094 Y C -0.182 175.728 175.900 0.017 0.000 0.987 3094 Y CA -0.379 57.744 58.100 0.038 0.000 1.140 3094 Y CB 1.181 39.730 38.460 0.148 0.000 1.173 3094 Y HN 0.499 nan 8.280 nan 0.000 0.486 3095 F N 2.291 122.494 119.950 0.422 0.000 2.443 3095 F HA 0.421 4.947 4.527 -0.001 0.000 0.335 3095 F C 0.188 175.975 175.800 -0.022 0.000 1.104 3095 F CA -1.005 57.170 58.000 0.291 0.000 1.013 3095 F CB 0.957 40.224 39.000 0.444 0.000 1.136 3095 F HN 0.409 nan 8.300 nan 0.000 0.470 3096 c N 3.614 122.072 118.600 -0.237 0.000 2.388 3096 c HA 0.917 5.487 4.570 -0.001 0.000 0.362 3096 c C -0.022 173.804 174.090 -0.439 0.000 1.266 3096 c CA -0.110 55.671 56.329 -0.914 0.000 2.028 3096 c CB -1.020 40.901 42.510 -0.981 0.000 2.440 3096 c HN 0.949 nan 8.230 nan 0.000 0.547 3097 A N 4.041 126.536 122.820 -0.542 0.000 2.566 3097 A HA 1.013 5.332 4.320 -0.001 0.000 0.292 3097 A C -0.366 177.035 177.584 -0.306 0.000 1.112 3097 A CA 0.080 51.760 52.037 -0.595 0.000 0.707 3097 A CB 1.448 19.631 19.000 -1.362 0.000 1.302 3097 A HN 1.876 nan 8.150 nan 0.000 0.409 3098 G N -1.500 107.141 108.800 -0.265 0.000 2.623 3098 G HA2 0.701 4.660 3.960 -0.001 0.000 0.290 3098 G HA3 0.701 4.660 3.960 -0.001 0.000 0.290 3098 G C -1.932 172.889 174.900 -0.133 0.000 1.437 3098 G CA 0.054 45.002 45.100 -0.254 0.000 0.798 3098 G HN 1.867 nan 8.290 nan 0.000 0.488 3099 V N -0.299 119.510 119.914 -0.176 0.000 3.048 3099 V HA 0.639 4.758 4.120 -0.001 0.000 0.303 3099 V C -1.618 174.275 176.094 -0.335 0.000 1.214 3099 V CA -1.015 61.187 62.300 -0.163 0.000 0.984 3099 V CB 1.944 33.481 31.823 -0.476 0.000 1.054 3099 V HN 0.990 nan 8.190 nan 0.000 0.430 3100 Y N 3.800 123.749 120.300 -0.586 0.000 2.442 3100 Y HA 0.360 4.909 4.550 -0.001 0.000 0.330 3100 Y C 1.197 176.698 175.900 -0.665 0.000 1.129 3100 Y CA 0.400 57.904 58.100 -0.993 0.000 1.365 3100 Y CB 1.244 39.275 38.460 -0.715 0.000 1.233 3100 Y HN 0.742 nan 8.280 nan 0.000 0.529 3101 E N 3.930 123.407 120.200 -1.204 0.000 2.489 3101 E HA 0.277 4.627 4.350 -0.001 0.000 0.204 3101 E C 0.792 176.812 176.600 -0.966 0.000 1.006 3101 E CA 0.633 56.386 56.400 -1.078 0.000 0.936 3101 E CB 0.492 29.265 29.700 -1.544 0.000 1.002 3101 E HN 0.965 nan 8.360 nan 0.000 0.488 3102 G N 1.760 109.787 108.800 -1.288 0.000 2.409 3102 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.421 3102 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.421 3102 G C -0.857 173.717 174.900 -0.544 0.000 1.259 3102 G CA -0.686 44.001 45.100 -0.689 0.000 1.011 3102 G HN 0.079 nan 8.290 nan 0.000 0.497 3103 E N 0.950 121.045 120.200 -0.174 0.000 1.999 3103 E HA 0.437 4.787 4.350 -0.001 0.000 0.296 3103 E C 1.707 178.281 176.600 -0.042 0.000 1.187 3103 E CA 0.527 56.892 56.400 -0.058 0.000 1.229 3103 E CB -0.328 29.381 29.700 0.015 0.000 1.131 3103 E HN 0.890 nan 8.360 nan 0.000 0.478 3104 A N 3.444 126.226 122.820 -0.062 0.000 1.972 3104 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 3104 A C 1.658 179.274 177.584 0.053 0.000 1.169 3104 A CA 1.608 53.686 52.037 0.069 0.000 0.635 3104 A CB -0.123 18.970 19.000 0.154 0.000 0.810 3104 A HN 0.673 nan 8.150 nan 0.000 0.446 3105 D N -0.312 120.111 120.400 0.039 0.000 2.310 3105 D HA -0.111 4.528 4.640 -0.001 0.000 0.212 3105 D C 0.696 177.014 176.300 0.030 0.000 0.965 3105 D CA 0.783 54.807 54.000 0.039 0.000 0.879 3105 D CB -0.284 40.546 40.800 0.051 0.000 0.921 3105 D HN 0.404 nan 8.370 nan 0.000 0.510 3106 E N -0.252 119.964 120.200 0.027 0.000 2.499 3106 E HA 0.255 4.605 4.350 -0.001 0.000 0.199 3106 E C 1.171 177.782 176.600 0.019 0.000 1.016 3106 E CA 0.158 56.571 56.400 0.022 0.000 0.933 3106 E CB 0.565 30.278 29.700 0.022 0.000 1.050 3106 E HN 0.440 nan 8.360 nan 0.000 0.462 3107 G N 2.202 111.015 108.800 0.023 0.000 2.179 3107 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 3107 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 3107 G C 0.223 175.146 174.900 0.039 0.000 0.977 3107 G CA 0.500 45.613 45.100 0.022 0.000 0.641 3107 G HN 0.348 nan 8.290 nan 0.000 0.533 3108 E N -0.319 119.903 120.200 0.037 0.000 2.229 3108 E HA 0.596 4.945 4.350 -0.001 0.000 0.283 3108 E C -1.217 175.420 176.600 0.061 0.000 1.030 3108 E CA -0.865 55.549 56.400 0.023 0.000 0.836 3108 E CB 0.453 30.140 29.700 -0.021 0.000 1.068 3108 E HN 0.302 nan 8.360 nan 0.000 0.401 3109 Y N 3.753 123.989 120.300 -0.107 0.000 2.298 3109 Y HA 0.126 4.676 4.550 -0.001 0.000 0.322 3109 Y C -0.314 175.517 175.900 -0.116 0.000 1.138 3109 Y CA -0.660 57.358 58.100 -0.136 0.000 1.127 3109 Y CB 1.581 39.973 38.460 -0.114 0.000 1.178 3109 Y HN 0.598 nan 8.280 nan 0.000 0.428 3110 D N 2.274 122.503 120.400 -0.285 0.000 2.317 3110 D HA -0.087 4.553 4.640 -0.001 0.000 0.211 3110 D C 0.281 176.509 176.300 -0.120 0.000 0.966 3110 D CA 0.854 54.752 54.000 -0.170 0.000 0.876 3110 D CB -0.011 40.669 40.800 -0.200 0.000 0.927 3110 D HN 0.660 nan 8.370 nan 0.000 0.519 3111 N N 1.618 120.238 118.700 -0.133 0.000 2.669 3111 N HA -0.181 4.558 4.740 -0.001 0.000 0.266 3111 N C -1.138 174.297 175.510 -0.125 0.000 1.024 3111 N CA 0.161 53.195 53.050 -0.027 0.000 0.766 3111 N CB -0.887 37.655 38.487 0.092 0.000 0.898 3111 N HN 0.062 nan 8.380 nan 0.000 0.548 3112 N N -0.116 118.417 118.700 -0.279 0.000 2.497 3112 N HA 0.217 4.957 4.740 -0.001 0.000 0.268 3112 N C 1.318 176.622 175.510 -0.343 0.000 1.171 3112 N CA 0.805 53.629 53.050 -0.376 0.000 0.948 3112 N CB 1.076 39.117 38.487 -0.743 0.000 1.069 3112 N HN 0.521 nan 8.380 nan 0.000 0.460 3113 G N 1.202 109.881 108.800 -0.200 0.000 3.020 3113 G HA2 0.063 4.023 3.960 -0.001 0.000 0.217 3113 G HA3 0.063 4.023 3.960 -0.001 0.000 0.217 3113 G C 0.370 175.247 174.900 -0.038 0.000 1.144 3113 G CA -0.172 44.871 45.100 -0.095 0.000 0.760 3113 G HN 0.545 nan 8.290 nan 0.000 0.548 3114 F N -0.387 119.548 119.950 -0.024 0.000 2.362 3114 F HA 0.766 5.293 4.527 -0.001 0.000 0.311 3114 F C -0.394 175.398 175.800 -0.014 0.000 1.161 3114 F CA -1.759 56.241 58.000 0.001 0.000 1.085 3114 F CB 0.768 39.766 39.000 -0.003 0.000 1.311 3114 F HN -0.257 nan 8.300 nan 0.000 0.524 3115 L N 1.894 123.259 121.223 0.237 0.000 2.415 3115 L HA 0.364 4.703 4.340 -0.001 0.000 0.268 3115 L C 0.450 177.418 176.870 0.163 0.000 0.984 3115 L CA -0.684 54.157 54.840 0.002 0.000 0.853 3115 L CB 1.701 43.638 42.059 -0.204 0.000 1.215 3115 L HN 0.749 nan 8.230 nan 0.000 0.419 3116 K N 1.146 121.566 120.400 0.033 0.000 2.128 3116 K HA 0.134 4.453 4.320 -0.001 0.000 0.202 3116 K C 0.495 177.019 176.600 -0.127 0.000 1.050 3116 K CA 1.213 57.477 56.287 -0.038 0.000 0.966 3116 K CB 0.365 32.735 32.500 -0.217 0.000 0.759 3116 K HN 0.411 nan 8.250 nan 0.000 0.454 3117 H N -1.132 117.991 119.070 0.089 0.000 2.457 3117 H HA 0.241 4.796 4.556 -0.001 0.000 0.335 3117 H C -0.974 174.338 175.328 -0.027 0.000 1.115 3117 H CA -0.583 55.531 56.048 0.111 0.000 1.219 3117 H CB 0.655 30.459 29.762 0.071 0.000 1.471 3117 H HN 0.081 nan 8.280 nan 0.000 0.491 3118 W N 0.663 122.041 121.300 0.130 0.000 2.915 3118 W HA 0.468 5.127 4.660 -0.001 0.000 0.337 3118 W C 0.600 177.172 176.519 0.089 0.000 1.102 3118 W CA -0.740 56.645 57.345 0.067 0.000 1.224 3118 W CB 1.514 30.960 29.460 -0.023 0.000 1.416 3118 W HN 0.710 nan 8.180 nan 0.000 0.503 3119 G N 1.396 110.378 108.800 0.304 0.000 2.616 3119 G HA2 0.202 4.162 3.960 -0.001 0.000 0.268 3119 G HA3 0.202 4.162 3.960 -0.001 0.000 0.268 3119 G C 0.705 175.823 174.900 0.363 0.000 1.213 3119 G CA -0.359 44.886 45.100 0.242 0.000 0.926 3119 G HN 0.547 nan 8.290 nan 0.000 0.523 3120 Q N -0.238 119.715 119.800 0.255 0.000 2.435 3120 Q HA 0.225 4.565 4.340 -0.001 0.000 0.207 3120 Q C 0.834 177.007 176.000 0.290 0.000 0.956 3120 Q CA 1.029 56.985 55.803 0.255 0.000 0.917 3120 Q CB -0.252 28.572 28.738 0.143 0.000 0.997 3120 Q HN 1.791 nan 8.270 nan 0.000 0.497 3121 G N 0.100 109.031 108.800 0.219 0.000 2.675 3121 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 3121 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 3121 G C -0.947 173.920 174.900 -0.055 0.000 1.215 3121 G CA -0.283 44.721 45.100 -0.160 0.000 0.777 3121 G HN 0.190 nan 8.290 nan 0.000 0.638 3122 T N 1.731 116.255 114.554 -0.050 0.000 2.890 3122 T HA 0.498 4.847 4.350 -0.001 0.000 0.295 3122 T C 0.001 174.726 174.700 0.042 0.000 0.993 3122 T CA -0.458 61.661 62.100 0.032 0.000 0.979 3122 T CB 1.551 70.478 68.868 0.099 0.000 0.967 3122 T HN 1.179 nan 8.240 nan 0.000 0.441 3123 L N 5.497 126.728 121.223 0.014 0.000 2.418 3123 L HA 0.510 4.850 4.340 -0.001 0.000 0.274 3123 L C -0.759 176.145 176.870 0.057 0.000 1.135 3123 L CA 0.177 55.039 54.840 0.036 0.000 0.870 3123 L CB 0.322 42.377 42.059 -0.006 0.000 1.154 3123 L HN 0.429 nan 8.230 nan 0.000 0.462 3124 V N 4.855 124.849 119.914 0.134 0.000 2.350 3124 V HA 0.395 4.515 4.120 -0.001 0.000 0.285 3124 V C 0.115 176.280 176.094 0.118 0.000 1.014 3124 V CA -0.492 61.855 62.300 0.078 0.000 0.831 3124 V CB 1.379 33.185 31.823 -0.028 0.000 1.000 3124 V HN 0.857 nan 8.190 nan 0.000 0.433 3125 T N 4.833 119.433 114.554 0.078 0.000 2.749 3125 T HA 0.523 4.873 4.350 -0.001 0.000 0.287 3125 T C -0.197 174.603 174.700 0.168 0.000 0.970 3125 T CA -0.310 61.867 62.100 0.128 0.000 0.980 3125 T CB 1.406 70.311 68.868 0.061 0.000 0.924 3125 T HN 0.333 nan 8.240 nan 0.000 0.456 3126 V N 3.378 123.403 119.914 0.185 0.000 2.350 3126 V HA 0.762 4.881 4.120 -0.001 0.000 0.285 3126 V C 0.003 176.203 176.094 0.176 0.000 1.014 3126 V CA -0.492 61.903 62.300 0.157 0.000 0.831 3126 V CB 1.206 33.094 31.823 0.108 0.000 1.000 3126 V HN 0.927 nan 8.190 nan 0.000 0.433 3127 S N 2.596 118.403 115.700 0.178 0.000 2.552 3127 S HA 0.338 4.808 4.470 -0.001 0.000 0.272 3127 S C 0.903 175.484 174.600 -0.032 0.000 1.150 3127 S CA 0.149 58.398 58.200 0.082 0.000 0.849 3127 S CB 2.108 65.387 63.200 0.132 0.000 1.113 3127 S HN 0.974 nan 8.310 nan 0.000 0.458 3128 S N 2.171 117.810 115.700 -0.101 0.000 2.515 3128 S HA 0.275 4.744 4.470 -0.001 0.000 0.231 3128 S C 0.970 175.438 174.600 -0.221 0.000 0.987 3128 S CA 0.412 58.541 58.200 -0.119 0.000 0.936 3128 S CB -0.554 62.586 63.200 -0.099 0.000 0.766 3128 S HN 1.198 nan 8.310 nan 0.000 0.528 3129 A N 1.351 123.900 122.820 -0.452 0.000 2.366 3129 A HA 0.614 4.933 4.320 -0.001 0.000 0.249 3129 A C 0.375 177.625 177.584 -0.556 0.000 1.084 3129 A CA -0.374 51.253 52.037 -0.683 0.000 0.794 3129 A CB 0.309 18.560 19.000 -1.249 0.000 1.034 3129 A HN 0.359 nan 8.150 nan 0.000 0.491 3130 S N -0.063 115.469 115.700 -0.281 0.000 2.549 3130 S HA 0.465 4.934 4.470 -0.001 0.000 0.297 3130 S C 0.176 174.917 174.600 0.234 0.000 1.115 3130 S CA -0.443 57.761 58.200 0.007 0.000 1.059 3130 S CB 1.274 64.484 63.200 0.017 0.000 1.046 3130 S HN 0.767 nan 8.310 nan 0.000 0.506 3131 T N 3.938 118.718 114.554 0.376 0.000 2.905 3131 T HA 0.187 4.537 4.350 -0.001 0.000 0.299 3131 T C 0.057 174.943 174.700 0.309 0.000 1.024 3131 T CA 0.407 62.762 62.100 0.425 0.000 1.151 3131 T CB -0.392 68.623 68.868 0.245 0.000 0.987 3131 T HN 0.685 nan 8.240 nan 0.000 0.535 3132 K N 0.883 121.507 120.400 0.373 0.000 2.572 3132 K HA 0.615 4.935 4.320 -0.001 0.000 0.263 3132 K C -0.296 176.475 176.600 0.285 0.000 0.932 3132 K CA -1.247 55.200 56.287 0.266 0.000 0.838 3132 K CB 1.070 33.681 32.500 0.184 0.000 1.366 3132 K HN 0.569 nan 8.250 nan 0.000 0.425 3133 G N 1.936 110.863 108.800 0.212 0.000 2.507 3133 G HA2 0.474 4.434 3.960 -0.001 0.000 0.271 3133 G HA3 0.474 4.434 3.960 -0.001 0.000 0.271 3133 G C -2.337 172.584 174.900 0.035 0.000 1.189 3133 G CA -1.354 43.828 45.100 0.137 0.000 0.859 3133 G HN 0.513 nan 8.290 nan 0.000 0.542 3134 P HA 0.232 nan 4.420 nan 0.000 0.276 3134 P C -0.368 176.880 177.300 -0.087 0.000 1.244 3134 P CA -0.377 62.713 63.100 -0.016 0.000 0.801 3134 P CB 1.302 32.937 31.700 -0.108 0.000 1.006 3135 S N 0.271 115.895 115.700 -0.128 0.000 2.537 3135 S HA 0.349 4.819 4.470 -0.001 0.000 0.275 3135 S C 0.017 174.276 174.600 -0.568 0.000 1.272 3135 S CA -0.568 57.405 58.200 -0.379 0.000 1.050 3135 S CB 0.563 63.504 63.200 -0.431 0.000 0.961 3135 S HN 0.205 nan 8.310 nan 0.000 0.496 3136 V N 4.504 124.040 119.914 -0.630 0.000 2.409 3136 V HA 0.515 4.635 4.120 -0.001 0.000 0.291 3136 V C -1.048 174.727 176.094 -0.531 0.000 1.020 3136 V CA -0.539 61.486 62.300 -0.458 0.000 0.848 3136 V CB 0.415 32.092 31.823 -0.244 0.000 0.990 3136 V HN 0.718 nan 8.190 nan 0.000 0.430 3137 F N 5.915 125.883 119.950 0.029 0.000 2.522 3137 F HA 0.668 5.194 4.527 -0.001 0.000 0.324 3137 F C -2.153 173.678 175.800 0.051 0.000 1.077 3137 F CA -2.957 55.065 58.000 0.037 0.000 0.944 3137 F CB 1.832 40.856 39.000 0.040 0.000 1.175 3137 F HN 0.273 nan 8.300 nan 0.000 0.468 3138 P HA 0.235 nan 4.420 nan 0.000 0.279 3138 P C -0.884 176.523 177.300 0.178 0.000 1.239 3138 P CA -0.137 63.075 63.100 0.187 0.000 0.789 3138 P CB 1.183 32.975 31.700 0.154 0.000 0.933 3139 L N 2.266 123.596 121.223 0.177 0.000 2.360 3139 L HA 0.426 4.766 4.340 -0.001 0.000 0.265 3139 L C 0.885 177.826 176.870 0.117 0.000 1.066 3139 L CA -0.823 54.100 54.840 0.139 0.000 0.929 3139 L CB 0.522 42.670 42.059 0.149 0.000 1.306 3139 L HN 0.371 nan 8.230 nan 0.000 0.434 3140 A N 4.874 127.751 122.820 0.095 0.000 2.462 3140 A HA 0.534 4.854 4.320 -0.001 0.000 0.243 3140 A C -1.873 175.742 177.584 0.052 0.000 1.076 3140 A CA -0.757 51.328 52.037 0.080 0.000 0.773 3140 A CB -0.265 18.777 19.000 0.071 0.000 1.010 3140 A HN 0.418 nan 8.150 nan 0.000 0.493 3150 T N 0.567 115.112 114.554 -0.014 0.000 2.807 3150 T HA 0.743 5.093 4.350 -0.001 0.000 0.279 3150 T C -0.482 174.198 174.700 -0.033 0.000 0.993 3150 T CA 0.569 62.654 62.100 -0.027 0.000 0.970 3150 T CB 1.315 70.166 68.868 -0.028 0.000 0.950 3150 T HN 1.033 nan 8.240 nan 0.000 0.441 3151 A N 3.085 125.873 122.820 -0.053 0.000 2.340 3151 A HA 0.916 5.236 4.320 -0.001 0.000 0.331 3151 A C -0.079 177.447 177.584 -0.097 0.000 1.140 3151 A CA -0.713 51.288 52.037 -0.060 0.000 0.801 3151 A CB 1.187 20.154 19.000 -0.056 0.000 1.234 3151 A HN 1.248 nan 8.150 nan 0.000 0.469 3152 A N 1.193 123.969 122.820 -0.074 0.000 2.330 3152 A HA 0.778 5.098 4.320 -0.001 0.000 0.327 3152 A C -0.557 176.976 177.584 -0.085 0.000 1.155 3152 A CA -0.404 51.582 52.037 -0.085 0.000 0.803 3152 A CB 0.359 19.342 19.000 -0.027 0.000 1.208 3152 A HN 1.922 nan 8.150 nan 0.000 0.477 3153 L N -0.274 120.868 121.223 -0.135 0.000 2.491 3153 L HA 1.090 5.429 4.340 -0.001 0.000 0.254 3153 L C -0.003 176.851 176.870 -0.027 0.000 1.048 3153 L CA -0.078 54.717 54.840 -0.075 0.000 0.855 3153 L CB 1.451 43.437 42.059 -0.120 0.000 1.466 3153 L HN 1.251 nan 8.230 nan 0.000 0.409 3154 G N -1.393 107.511 108.800 0.172 0.000 2.490 3154 G HA2 0.568 4.527 3.960 -0.001 0.000 0.308 3154 G HA3 0.568 4.527 3.960 -0.001 0.000 0.308 3154 G C -2.028 173.149 174.900 0.461 0.000 1.286 3154 G CA -0.380 44.962 45.100 0.403 0.000 0.825 3154 G HN 0.804 nan 8.290 nan 0.000 0.479 3155 c N -0.362 118.480 118.600 0.404 0.000 2.482 3155 c HA 0.690 5.260 4.570 -0.001 0.000 0.317 3155 c C -0.394 173.811 174.090 0.192 0.000 1.197 3155 c CA -0.576 55.877 56.329 0.207 0.000 1.432 3155 c CB 0.698 43.217 42.510 0.016 0.000 2.062 3155 c HN 0.795 nan 8.230 nan 0.000 0.471 3156 L N 4.751 126.087 121.223 0.188 0.000 2.265 3156 L HA 0.673 5.013 4.340 -0.001 0.000 0.288 3156 L C -0.562 176.397 176.870 0.147 0.000 1.058 3156 L CA 0.327 55.287 54.840 0.200 0.000 0.809 3156 L CB 0.945 43.161 42.059 0.262 0.000 1.179 3156 L HN 0.508 nan 8.230 nan 0.000 0.429 3157 V N 5.995 125.991 119.914 0.137 0.000 2.275 3157 V HA 0.456 4.575 4.120 -0.001 0.000 0.272 3157 V C 0.013 176.235 176.094 0.213 0.000 1.028 3157 V CA -0.616 61.736 62.300 0.088 0.000 0.810 3157 V CB 0.668 32.511 31.823 0.034 0.000 1.043 3157 V HN 0.788 nan 8.190 nan 0.000 0.453 3158 K N 2.779 123.282 120.400 0.172 0.000 2.318 3158 K HA 0.503 4.822 4.320 -0.001 0.000 0.249 3158 K C -0.758 175.953 176.600 0.185 0.000 0.942 3158 K CA -0.530 55.883 56.287 0.210 0.000 0.808 3158 K CB 1.291 33.946 32.500 0.259 0.000 1.189 3158 K HN 0.558 nan 8.250 nan 0.000 0.428 3159 D N 1.895 122.367 120.400 0.120 0.000 2.737 3159 D HA -0.200 4.439 4.640 -0.001 0.000 0.243 3159 D C -1.239 175.130 176.300 0.116 0.000 1.109 3159 D CA 1.239 55.282 54.000 0.072 0.000 0.702 3159 D CB -1.503 39.351 40.800 0.089 0.000 1.068 3159 D HN 0.507 nan 8.370 nan 0.000 0.432 3160 Y N -1.476 118.861 120.300 0.062 0.000 2.630 3160 Y HA 0.820 5.370 4.550 -0.001 0.000 0.337 3160 Y C -0.876 175.178 175.900 0.257 0.000 1.051 3160 Y CA -1.744 56.357 58.100 0.001 0.000 1.121 3160 Y CB 1.596 39.855 38.460 -0.334 0.000 1.299 3160 Y HN -0.043 nan 8.280 nan 0.000 0.498 3161 F N 2.796 122.901 119.950 0.258 0.000 2.669 3161 F HA 0.627 5.154 4.527 -0.001 0.000 0.315 3161 F C -3.137 172.937 175.800 0.456 0.000 1.109 3161 F CA -1.960 56.251 58.000 0.350 0.000 1.028 3161 F CB 2.201 41.325 39.000 0.206 0.000 1.287 3161 F HN 0.456 nan 8.300 nan 0.000 0.452 3162 P HA 0.249 nan 4.420 nan 0.000 0.310 3162 P C -0.898 176.349 177.300 -0.087 0.000 1.309 3162 P CA -0.219 62.422 63.100 -0.766 0.000 0.769 3162 P CB 1.020 32.121 31.700 -0.998 0.000 1.327 3163 E N 0.174 120.141 120.200 -0.388 0.000 2.422 3163 E HA 0.156 4.506 4.350 -0.001 0.000 0.260 3163 E C -1.758 174.785 176.600 -0.095 0.000 1.108 3163 E CA -0.753 55.511 56.400 -0.228 0.000 0.943 3163 E CB -0.478 28.975 29.700 -0.412 0.000 0.961 3163 E HN 0.425 nan 8.360 nan 0.000 0.443 3164 P HA 0.340 nan 4.420 nan 0.000 0.288 3164 P C -0.912 176.404 177.300 0.027 0.000 1.297 3164 P CA -0.613 62.479 63.100 -0.012 0.000 0.864 3164 P CB 1.353 33.032 31.700 -0.034 0.000 1.237 3165 V N -0.634 119.234 119.914 -0.075 0.000 2.823 3165 V HA 0.506 4.626 4.120 -0.001 0.000 0.312 3165 V C -0.535 175.494 176.094 -0.108 0.000 1.072 3165 V CA -0.309 61.883 62.300 -0.180 0.000 0.937 3165 V CB 2.270 33.731 31.823 -0.603 0.000 1.013 3165 V HN 0.625 nan 8.190 nan 0.000 0.430 3166 T N 4.288 118.784 114.554 -0.096 0.000 2.856 3166 T HA 0.704 5.054 4.350 -0.001 0.000 0.283 3166 T C -0.963 173.686 174.700 -0.085 0.000 1.008 3166 T CA -0.358 61.702 62.100 -0.066 0.000 0.997 3166 T CB 1.608 70.445 68.868 -0.051 0.000 0.992 3166 T HN 0.460 nan 8.240 nan 0.000 0.454 3167 V N 3.041 122.918 119.914 -0.061 0.000 2.638 3167 V HA 0.743 4.862 4.120 -0.001 0.000 0.306 3167 V C -0.124 175.933 176.094 -0.062 0.000 1.052 3167 V CA -0.812 61.430 62.300 -0.097 0.000 0.885 3167 V CB 1.895 33.673 31.823 -0.075 0.000 0.999 3167 V HN 1.081 nan 8.190 nan 0.000 0.424 3168 S N 2.503 118.126 115.700 -0.129 0.000 2.709 3168 S HA 0.841 5.310 4.470 -0.001 0.000 0.302 3168 S C -1.719 172.779 174.600 -0.170 0.000 1.127 3168 S CA -0.820 57.359 58.200 -0.035 0.000 0.905 3168 S CB 1.976 65.173 63.200 -0.005 0.000 1.151 3168 S HN 0.518 nan 8.310 nan 0.000 0.510 3169 W N 0.734 122.044 121.300 0.017 0.000 2.656 3169 W HA 0.544 5.204 4.660 -0.001 0.000 0.327 3169 W C -0.283 176.261 176.519 0.042 0.000 1.041 3169 W CA -0.252 57.118 57.345 0.042 0.000 1.229 3169 W CB 0.890 30.385 29.460 0.059 0.000 1.397 3169 W HN 0.822 nan 8.180 nan 0.000 0.479 3170 N N 1.937 120.779 118.700 0.236 0.000 2.714 3170 N HA -0.239 4.501 4.740 -0.001 0.000 0.252 3170 N C 0.211 175.766 175.510 0.077 0.000 1.014 3170 N CA 1.630 54.764 53.050 0.138 0.000 0.735 3170 N CB -1.687 36.892 38.487 0.153 0.000 0.924 3170 N HN 0.543 nan 8.380 nan 0.000 0.540 3171 S N -2.788 112.935 115.700 0.039 0.000 3.521 3171 S HA -0.162 4.308 4.470 -0.001 0.000 0.328 3171 S C 1.361 175.978 174.600 0.028 0.000 1.165 3171 S CA 1.907 60.116 58.200 0.015 0.000 0.941 3171 S CB -1.496 61.707 63.200 0.005 0.000 0.951 3171 S HN 1.664 nan 8.310 nan 0.000 0.539 3172 G N -0.674 108.159 108.800 0.056 0.000 2.176 3172 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.232 3172 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.232 3172 G C 0.716 175.652 174.900 0.061 0.000 0.986 3172 G CA 0.759 45.893 45.100 0.056 0.000 0.643 3172 G HN 1.650 nan 8.290 nan 0.000 0.522 3173 A N -0.924 121.937 122.820 0.067 0.000 2.167 3173 A HA 0.638 4.958 4.320 -0.001 0.000 0.214 3173 A C 0.941 178.568 177.584 0.071 0.000 1.151 3173 A CA 1.538 53.608 52.037 0.055 0.000 0.735 3173 A CB 0.126 19.151 19.000 0.042 0.000 0.802 3173 A HN 1.276 nan 8.150 nan 0.000 0.467 3174 L N 0.388 121.680 121.223 0.115 0.000 2.342 3174 L HA 0.518 4.858 4.340 -0.001 0.000 0.276 3174 L C 0.693 177.621 176.870 0.097 0.000 0.997 3174 L CA 0.732 55.641 54.840 0.116 0.000 0.838 3174 L CB 1.714 43.887 42.059 0.190 0.000 1.224 3174 L HN 0.229 nan 8.230 nan 0.000 0.416 3175 T N -1.118 113.453 114.554 0.030 0.000 3.010 3175 T HA 0.178 4.527 4.350 -0.001 0.000 0.253 3175 T C 0.769 175.429 174.700 -0.067 0.000 0.939 3175 T CA 0.278 62.378 62.100 0.002 0.000 0.910 3175 T CB -0.068 68.806 68.868 0.010 0.000 1.226 3175 T HN 0.437 nan 8.240 nan 0.000 0.508 3176 S N 1.016 116.675 115.700 -0.068 0.000 2.516 3176 S HA 0.445 4.914 4.470 -0.001 0.000 0.282 3176 S C 1.608 176.108 174.600 -0.167 0.000 1.286 3176 S CA 0.854 58.995 58.200 -0.098 0.000 1.066 3176 S CB -0.380 62.782 63.200 -0.063 0.000 0.884 3176 S HN 1.333 nan 8.310 nan 0.000 0.491 3177 G N 3.009 111.677 108.800 -0.220 0.000 2.179 3177 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.260 3177 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.260 3177 G C 0.118 174.745 174.900 -0.455 0.000 0.977 3177 G CA 0.143 45.064 45.100 -0.299 0.000 0.641 3177 G HN 0.896 nan 8.290 nan 0.000 0.533 3178 V N 2.414 122.070 119.914 -0.430 0.000 2.530 3178 V HA 0.478 4.597 4.120 -0.001 0.000 0.282 3178 V C 0.224 176.005 176.094 -0.521 0.000 1.048 3178 V CA -0.372 61.686 62.300 -0.403 0.000 0.997 3178 V CB 1.268 32.971 31.823 -0.200 0.000 0.987 3178 V HN 0.355 nan 8.190 nan 0.000 0.477 3179 H N 2.304 121.284 119.070 -0.150 0.000 2.800 3179 H HA 0.356 4.912 4.556 -0.001 0.000 0.322 3179 H C -0.409 174.766 175.328 -0.254 0.000 0.979 3179 H CA -0.448 55.434 56.048 -0.276 0.000 1.277 3179 H CB 1.765 31.267 29.762 -0.434 0.000 1.484 3179 H HN 0.537 nan 8.280 nan 0.000 0.512 3180 T N 5.171 119.684 114.554 -0.068 0.000 2.753 3180 T HA 0.261 4.611 4.350 -0.001 0.000 0.297 3180 T C 0.430 175.106 174.700 -0.039 0.000 0.981 3180 T CA -0.478 61.645 62.100 0.038 0.000 0.956 3180 T CB -0.129 68.801 68.868 0.102 0.000 0.936 3180 T HN 0.175 nan 8.240 nan 0.000 0.463 3181 F N 4.026 124.056 119.950 0.133 0.000 2.459 3181 F HA 0.330 4.856 4.527 -0.001 0.000 0.346 3181 F C -1.541 174.320 175.800 0.102 0.000 1.128 3181 F CA -2.207 55.856 58.000 0.105 0.000 1.268 3181 F CB -0.022 39.035 39.000 0.095 0.000 1.161 3181 F HN 0.338 nan 8.300 nan 0.000 0.583 3182 P HA 0.115 nan 4.420 nan 0.000 0.266 3182 P C -0.826 176.608 177.300 0.224 0.000 1.195 3182 P CA -0.267 62.952 63.100 0.198 0.000 0.768 3182 P CB 0.400 32.197 31.700 0.162 0.000 0.838 3183 A N 2.731 125.677 122.820 0.209 0.000 2.425 3183 A HA 0.435 4.754 4.320 -0.001 0.000 0.242 3183 A C 0.274 177.992 177.584 0.224 0.000 1.077 3183 A CA -0.229 51.954 52.037 0.243 0.000 0.781 3183 A CB -0.132 19.035 19.000 0.279 0.000 1.020 3183 A HN 0.474 nan 8.150 nan 0.000 0.494 3184 V N 0.152 120.182 119.914 0.195 0.000 2.769 3184 V HA 0.726 4.845 4.120 -0.001 0.000 0.312 3184 V C -0.294 175.861 176.094 0.101 0.000 1.058 3184 V CA -1.058 61.323 62.300 0.135 0.000 0.952 3184 V CB 1.377 33.240 31.823 0.067 0.000 1.019 3184 V HN 0.872 nan 8.190 nan 0.000 0.445 3185 L N 3.422 124.647 121.223 0.004 0.000 2.260 3185 L HA 0.489 4.828 4.340 -0.001 0.000 0.289 3185 L C 0.345 177.121 176.870 -0.156 0.000 1.057 3185 L CA 0.416 55.119 54.840 -0.228 0.000 0.811 3185 L CB 0.811 42.718 42.059 -0.254 0.000 1.184 3185 L HN 0.900 nan 8.230 nan 0.000 0.429 3186 Q N 1.875 121.567 119.800 -0.179 0.000 2.382 3186 Q HA 0.178 4.518 4.340 -0.001 0.000 0.229 3186 Q C 1.244 177.176 176.000 -0.113 0.000 1.006 3186 Q CA 0.359 56.096 55.803 -0.110 0.000 0.916 3186 Q CB 0.815 29.499 28.738 -0.089 0.000 1.235 3186 Q HN 0.832 nan 8.270 nan 0.000 0.512 3187 S N -0.667 114.987 115.700 -0.076 0.000 2.469 3187 S HA -0.153 4.316 4.470 -0.001 0.000 0.238 3187 S C 1.619 176.171 174.600 -0.079 0.000 0.998 3187 S CA 1.097 59.256 58.200 -0.068 0.000 0.957 3187 S CB -0.269 62.903 63.200 -0.047 0.000 0.764 3187 S HN 0.649 nan 8.310 nan 0.000 0.514 3188 S N 0.453 116.100 115.700 -0.088 0.000 2.562 3188 S HA 0.417 4.887 4.470 -0.001 0.000 0.221 3188 S C 1.657 176.176 174.600 -0.135 0.000 0.975 3188 S CA 0.384 58.528 58.200 -0.093 0.000 0.918 3188 S CB -0.621 62.535 63.200 -0.074 0.000 0.772 3188 S HN 1.334 nan 8.310 nan 0.000 0.531 3189 G N 0.612 109.309 108.800 -0.172 0.000 2.176 3189 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.253 3189 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.253 3189 G C -0.119 174.606 174.900 -0.292 0.000 0.979 3189 G CA 0.311 45.271 45.100 -0.234 0.000 0.641 3189 G HN 0.536 nan 8.290 nan 0.000 0.530 3190 L N -0.223 120.852 121.223 -0.248 0.000 2.331 3190 L HA 0.676 5.016 4.340 -0.001 0.000 0.275 3190 L C 0.515 177.174 176.870 -0.352 0.000 1.022 3190 L CA -1.527 53.186 54.840 -0.213 0.000 0.812 3190 L CB 0.984 42.986 42.059 -0.094 0.000 1.257 3190 L HN 0.067 nan 8.230 nan 0.000 0.435 3191 Y N 0.419 120.507 120.300 -0.354 0.000 2.316 3191 Y HA 0.405 4.954 4.550 -0.001 0.000 0.324 3191 Y C 0.596 176.205 175.900 -0.485 0.000 1.267 3191 Y CA 0.100 57.879 58.100 -0.534 0.000 1.311 3191 Y CB 1.632 39.521 38.460 -0.952 0.000 1.267 3191 Y HN 0.462 nan 8.280 nan 0.000 0.516 3192 S N 2.393 118.087 115.700 -0.010 0.000 2.546 3192 S HA 0.775 5.244 4.470 -0.001 0.000 0.272 3192 S C -1.804 172.932 174.600 0.228 0.000 1.140 3192 S CA -0.677 57.605 58.200 0.137 0.000 0.920 3192 S CB 0.452 63.705 63.200 0.088 0.000 1.083 3192 S HN 0.579 nan 8.310 nan 0.000 0.476 3193 L N 1.300 122.698 121.223 0.292 0.000 2.409 3193 L HA 0.938 5.278 4.340 -0.001 0.000 0.255 3193 L C -0.658 176.349 176.870 0.228 0.000 1.027 3193 L CA -0.512 54.481 54.840 0.256 0.000 0.834 3193 L CB 1.512 43.745 42.059 0.290 0.000 1.426 3193 L HN 0.421 nan 8.230 nan 0.000 0.411 3194 S N 0.030 115.885 115.700 0.258 0.000 2.568 3194 S HA 0.792 5.261 4.470 -0.001 0.000 0.302 3194 S C -0.859 173.991 174.600 0.417 0.000 1.082 3194 S CA -0.602 57.771 58.200 0.288 0.000 1.009 3194 S CB 1.666 64.996 63.200 0.217 0.000 1.069 3194 S HN 0.824 nan 8.310 nan 0.000 0.500 3195 S N 1.820 117.746 115.700 0.377 0.000 2.519 3195 S HA 0.726 5.196 4.470 -0.001 0.000 0.309 3195 S C -0.599 174.296 174.600 0.492 0.000 1.100 3195 S CA -0.613 57.847 58.200 0.434 0.000 1.059 3195 S CB 0.353 63.813 63.200 0.434 0.000 1.008 3195 S HN 0.697 nan 8.310 nan 0.000 0.478 3196 V N 2.634 122.754 119.914 0.345 0.000 3.046 3196 V HA 1.013 5.132 4.120 -0.001 0.000 0.316 3196 V C -0.617 175.390 176.094 -0.145 0.000 1.104 3196 V CA -0.702 61.692 62.300 0.157 0.000 1.006 3196 V CB 1.552 33.511 31.823 0.227 0.000 1.058 3196 V HN 0.763 nan 8.190 nan 0.000 0.440 3197 V N 2.073 121.769 119.914 -0.363 0.000 2.969 3197 V HA 0.772 4.892 4.120 -0.001 0.000 0.304 3197 V C -0.217 175.652 176.094 -0.375 0.000 1.192 3197 V CA 0.512 62.512 62.300 -0.501 0.000 0.962 3197 V CB 2.563 33.834 31.823 -0.920 0.000 1.045 3197 V HN 1.507 nan 8.190 nan 0.000 0.428 3198 T N 3.787 118.177 114.554 -0.274 0.000 2.799 3198 T HA 0.799 5.148 4.350 -0.001 0.000 0.286 3198 T C -0.334 174.232 174.700 -0.225 0.000 0.973 3198 T CA -0.161 61.817 62.100 -0.203 0.000 1.035 3198 T CB 1.228 70.032 68.868 -0.106 0.000 0.932 3198 T HN 1.669 nan 8.240 nan 0.000 0.469 3199 V N -0.574 119.208 119.914 -0.220 0.000 3.078 3199 V HA 0.802 4.922 4.120 -0.001 0.000 0.311 3199 V C -3.185 172.859 176.094 -0.084 0.000 1.138 3199 V CA -3.392 58.804 62.300 -0.173 0.000 1.007 3199 V CB 1.553 33.191 31.823 -0.308 0.000 1.045 3199 V HN 0.622 nan 8.190 nan 0.000 0.432 3200 P HA 0.237 nan 4.420 nan 0.000 0.265 3200 P C 0.782 178.086 177.300 0.008 0.000 1.193 3200 P CA 0.354 63.452 63.100 -0.003 0.000 0.765 3200 P CB 0.855 32.566 31.700 0.018 0.000 0.823 3201 S N 1.684 117.385 115.700 0.002 0.000 2.382 3201 S HA -0.157 4.312 4.470 -0.001 0.000 0.228 3201 S C 1.877 176.494 174.600 0.028 0.000 1.027 3201 S CA 1.807 60.013 58.200 0.010 0.000 0.991 3201 S CB -0.796 62.407 63.200 0.004 0.000 0.823 3201 S HN 0.693 nan 8.310 nan 0.000 0.469 3202 S N 1.491 117.207 115.700 0.027 0.000 2.442 3202 S HA -0.082 4.388 4.470 -0.001 0.000 0.236 3202 S C 1.816 176.443 174.600 0.046 0.000 1.007 3202 S CA 1.221 59.439 58.200 0.030 0.000 0.965 3202 S CB -0.496 62.717 63.200 0.022 0.000 0.773 3202 S HN 0.492 nan 8.310 nan 0.000 0.504 3203 S N 1.387 117.128 115.700 0.069 0.000 2.436 3203 S HA 0.163 4.633 4.470 -0.001 0.000 0.228 3203 S C 1.760 176.446 174.600 0.143 0.000 1.014 3203 S CA 0.299 58.563 58.200 0.107 0.000 0.950 3203 S CB -0.674 62.629 63.200 0.172 0.000 0.784 3203 S HN 0.597 nan 8.310 nan 0.000 0.504 3204 L N 0.865 122.171 121.223 0.138 0.000 2.261 3204 L HA -0.017 4.323 4.340 -0.001 0.000 0.216 3204 L C 2.521 179.455 176.870 0.106 0.000 1.114 3204 L CA 1.222 56.153 54.840 0.152 0.000 0.777 3204 L CB -0.697 41.418 42.059 0.093 0.000 0.910 3204 L HN 0.551 nan 8.230 nan 0.000 0.440 3205 G N -1.810 107.031 108.800 0.069 0.000 3.088 3205 G HA2 0.014 3.973 3.960 -0.001 0.000 0.217 3205 G HA3 0.014 3.973 3.960 -0.001 0.000 0.217 3205 G C 1.283 176.200 174.900 0.029 0.000 1.159 3205 G CA 0.824 45.952 45.100 0.045 0.000 0.760 3205 G HN 0.436 nan 8.290 nan 0.000 0.550 3206 T N -2.917 111.650 114.554 0.023 0.000 3.313 3206 T HA 0.202 4.551 4.350 -0.001 0.000 0.266 3206 T C 0.814 175.486 174.700 -0.046 0.000 0.987 3206 T CA -0.108 61.989 62.100 -0.005 0.000 1.086 3206 T CB 0.055 68.921 68.868 -0.003 0.000 1.159 3206 T HN 0.083 nan 8.240 nan 0.000 0.450 3207 Q N 3.867 123.620 119.800 -0.078 0.000 2.296 3207 Q HA 0.436 4.775 4.340 -0.001 0.000 0.262 3207 Q C -0.146 175.624 176.000 -0.382 0.000 0.981 3207 Q CA -0.085 55.569 55.803 -0.250 0.000 0.905 3207 Q CB 0.743 29.284 28.738 -0.327 0.000 1.186 3207 Q HN 0.603 nan 8.270 nan 0.000 0.399 3208 T N 1.899 116.246 114.554 -0.345 0.000 2.889 3208 T HA 0.477 4.827 4.350 -0.001 0.000 0.291 3208 T C -0.778 173.685 174.700 -0.395 0.000 0.995 3208 T CA -0.406 61.552 62.100 -0.236 0.000 1.092 3208 T CB 0.424 69.240 68.868 -0.086 0.000 0.954 3208 T HN 0.453 nan 8.240 nan 0.000 0.506 3209 Y N 1.856 122.232 120.300 0.127 0.000 2.331 3209 Y HA 0.606 5.156 4.550 -0.001 0.000 0.334 3209 Y C -0.010 176.049 175.900 0.265 0.000 0.960 3209 Y CA -1.374 56.864 58.100 0.229 0.000 1.130 3209 Y CB 1.431 40.033 38.460 0.238 0.000 1.164 3209 Y HN 0.605 nan 8.280 nan 0.000 0.458 3210 I N 3.830 124.622 120.570 0.369 0.000 2.466 3210 I HA 0.385 4.555 4.170 -0.001 0.000 0.289 3210 I C -0.549 175.495 176.117 -0.121 0.000 1.026 3210 I CA -0.974 60.398 61.300 0.120 0.000 1.078 3210 I CB 1.382 39.404 38.000 0.037 0.000 1.249 3210 I HN 0.645 nan 8.210 nan 0.000 0.429 3211 c N 3.073 121.342 118.600 -0.552 0.000 2.369 3211 c HA 0.568 5.137 4.570 -0.001 0.000 0.358 3211 c C -0.123 173.653 174.090 -0.523 0.000 1.274 3211 c CA -0.772 54.908 56.329 -1.082 0.000 1.935 3211 c CB -0.718 40.896 42.510 -1.493 0.000 2.431 3211 c HN 0.820 nan 8.230 nan 0.000 0.545 3212 N N 2.223 120.663 118.700 -0.434 0.000 2.425 3212 N HA 0.574 5.314 4.740 -0.001 0.000 0.268 3212 N C -1.056 174.313 175.510 -0.235 0.000 0.991 3212 N CA -0.525 52.376 53.050 -0.248 0.000 0.931 3212 N CB 1.725 40.117 38.487 -0.159 0.000 1.130 3212 N HN 0.634 nan 8.380 nan 0.000 0.493 3213 V N 2.038 121.836 119.914 -0.193 0.000 2.409 3213 V HA 0.374 4.494 4.120 -0.001 0.000 0.291 3213 V C -0.423 175.594 176.094 -0.128 0.000 1.020 3213 V CA -0.806 61.389 62.300 -0.175 0.000 0.848 3213 V CB 1.211 32.921 31.823 -0.189 0.000 0.990 3213 V HN 0.703 nan 8.190 nan 0.000 0.430 3214 N N 2.200 120.834 118.700 -0.111 0.000 2.407 3214 N HA 0.341 5.080 4.740 -0.001 0.000 0.277 3214 N C -0.872 174.613 175.510 -0.041 0.000 0.995 3214 N CA -0.498 52.509 53.050 -0.072 0.000 0.903 3214 N CB 1.000 39.447 38.487 -0.067 0.000 1.218 3214 N HN 0.826 nan 8.380 nan 0.000 0.487 3215 H N 3.595 122.577 119.070 -0.148 0.000 2.786 3215 H HA 0.170 4.726 4.556 -0.001 0.000 0.284 3215 H C 0.473 175.746 175.328 -0.091 0.000 1.104 3215 H CA -0.330 55.626 56.048 -0.152 0.000 1.339 3215 H CB 1.031 30.692 29.762 -0.169 0.000 1.427 3215 H HN 0.651 nan 8.280 nan 0.000 0.497 3216 K N 4.294 124.535 120.400 -0.264 0.000 2.057 3216 K HA -0.040 4.280 4.320 -0.001 0.000 0.207 3216 K C -1.023 175.399 176.600 -0.298 0.000 1.049 3216 K CA 0.998 57.150 56.287 -0.225 0.000 0.931 3216 K CB -0.370 32.036 32.500 -0.156 0.000 0.714 3216 K HN 0.422 nan 8.250 nan 0.000 0.440 3217 P HA -0.149 nan 4.420 nan 0.000 0.216 3217 P C 0.933 178.091 177.300 -0.237 0.000 1.150 3217 P CA 1.699 64.577 63.100 -0.370 0.000 0.843 3217 P CB 0.043 31.462 31.700 -0.469 0.000 0.787 3218 S N -2.786 112.756 115.700 -0.262 0.000 2.540 3218 S HA 0.140 4.610 4.470 -0.001 0.000 0.218 3218 S C 0.894 175.484 174.600 -0.016 0.000 0.977 3218 S CA 0.040 58.232 58.200 -0.013 0.000 0.918 3218 S CB -1.085 62.230 63.200 0.192 0.000 0.806 3218 S HN 0.020 nan 8.310 nan 0.000 0.496 3219 N N 1.224 119.880 118.700 -0.074 0.000 2.721 3219 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 3219 N C -0.527 174.972 175.510 -0.017 0.000 1.072 3219 N CA 1.211 54.232 53.050 -0.047 0.000 0.710 3219 N CB -1.961 36.506 38.487 -0.033 0.000 0.993 3219 N HN 0.613 nan 8.380 nan 0.000 0.547 3220 T N 0.189 114.746 114.554 0.005 0.000 2.867 3220 T HA 0.549 4.898 4.350 -0.001 0.000 0.282 3220 T C -0.560 174.136 174.700 -0.006 0.000 1.000 3220 T CA -0.497 61.614 62.100 0.019 0.000 1.042 3220 T CB 0.847 69.752 68.868 0.061 0.000 0.973 3220 T HN 0.274 nan 8.240 nan 0.000 0.465 3221 K N 3.487 123.872 120.400 -0.025 0.000 2.535 3221 K HA 0.644 4.964 4.320 -0.001 0.000 0.250 3221 K C -1.875 174.691 176.600 -0.056 0.000 0.948 3221 K CA -0.696 55.564 56.287 -0.045 0.000 0.796 3221 K CB 1.728 34.203 32.500 -0.042 0.000 1.216 3221 K HN 0.436 nan 8.250 nan 0.000 0.432 3222 V N 3.173 123.038 119.914 -0.080 0.000 2.638 3222 V HA 0.370 4.489 4.120 -0.001 0.000 0.306 3222 V C -1.037 174.992 176.094 -0.110 0.000 1.052 3222 V CA -0.963 61.282 62.300 -0.091 0.000 0.885 3222 V CB 2.031 33.788 31.823 -0.111 0.000 0.999 3222 V HN 0.748 nan 8.190 nan 0.000 0.424 3223 D N 3.408 123.753 120.400 -0.092 0.000 2.278 3223 D HA 0.551 5.190 4.640 -0.001 0.000 0.245 3223 D C -0.544 175.704 176.300 -0.086 0.000 1.052 3223 D CA -0.555 53.386 54.000 -0.099 0.000 0.834 3223 D CB 2.603 43.361 40.800 -0.069 0.000 1.194 3223 D HN 0.392 nan 8.370 nan 0.000 0.481 3224 K N 1.576 121.913 120.400 -0.105 0.000 2.545 3224 K HA 0.202 4.522 4.320 -0.001 0.000 0.252 3224 K C -0.772 175.818 176.600 -0.017 0.000 0.948 3224 K CA -0.699 55.551 56.287 -0.061 0.000 0.827 3224 K CB 1.361 33.816 32.500 -0.074 0.000 1.128 3224 K HN 0.106 nan 8.250 nan 0.000 0.429 3225 K N 3.201 123.618 120.400 0.027 0.000 2.368 3225 K HA 0.249 4.569 4.320 -0.001 0.000 0.282 3225 K C -0.955 175.717 176.600 0.120 0.000 1.035 3225 K CA -0.446 55.889 56.287 0.080 0.000 0.973 3225 K CB 0.650 33.189 32.500 0.064 0.000 0.957 3225 K HN 0.355 nan 8.250 nan 0.000 0.474 3226 V N 5.037 125.070 119.914 0.199 0.000 2.334 3226 V HA 0.275 4.394 4.120 -0.001 0.000 0.281 3226 V C -0.428 175.788 176.094 0.203 0.000 1.016 3226 V CA -0.623 61.806 62.300 0.215 0.000 0.832 3226 V CB 1.130 33.136 31.823 0.306 0.000 0.999 3226 V HN 0.842 nan 8.190 nan 0.000 0.439 3227 E N 4.797 125.084 120.200 0.145 0.000 2.299 3227 E HA 0.531 4.881 4.350 -0.001 0.000 0.265 3227 E C -2.421 174.237 176.600 0.097 0.000 0.911 3227 E CA -1.901 54.573 56.400 0.124 0.000 0.789 3227 E CB 2.043 31.800 29.700 0.096 0.000 1.246 3227 E HN 0.437 nan 8.360 nan 0.000 0.427 3228 P HA 0.000 nan 4.420 nan 0.000 0.216 3228 P CA 0.000 63.137 63.100 0.062 0.000 0.800 3228 P CB 0.000 31.733 31.700 0.055 0.000 0.726