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 2nxy_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 PSSXXTSGGT DATA SEQUENCE AALGcLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP DATA SEQUENCE SSSLGTQTYI cNVNHKPSNT KVDKKVEPK 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 0.000 176.471 176.600 -0.215 0.000 1.382 3001 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 3001 E CB 0.000 29.759 29.700 0.099 0.000 0.812 3002 V N 1.335 120.876 119.914 -0.622 0.000 2.604 3002 V HA 0.380 4.500 4.120 -0.001 0.000 0.305 3002 V C -1.446 174.422 176.094 -0.377 0.000 1.043 3002 V CA -0.429 61.568 62.300 -0.507 0.000 0.888 3002 V CB 1.944 33.352 31.823 -0.690 0.000 0.995 3002 V HN 0.555 nan 8.190 nan 0.000 0.429 3003 Q N 4.698 124.394 119.800 -0.173 0.000 2.278 3003 Q HA 0.621 4.961 4.340 -0.001 0.000 0.257 3003 Q C -1.090 174.881 176.000 -0.049 0.000 0.928 3003 Q CA 0.061 55.821 55.803 -0.071 0.000 0.932 3003 Q CB 1.647 30.363 28.738 -0.037 0.000 1.221 3003 Q HN 0.681 nan 8.270 nan 0.000 0.434 3004 L N 2.670 123.893 121.223 -0.000 0.000 2.287 3004 L HA 0.627 4.966 4.340 -0.001 0.000 0.287 3004 L C -0.810 176.069 176.870 0.014 0.000 1.022 3004 L CA -1.036 53.801 54.840 -0.005 0.000 0.814 3004 L CB 1.280 43.349 42.059 0.017 0.000 1.217 3004 L HN 0.247 nan 8.230 nan 0.000 0.420 3005 V N 3.121 123.026 119.914 -0.014 0.000 2.407 3005 V HA 0.325 4.444 4.120 -0.001 0.000 0.291 3005 V C -0.009 176.087 176.094 0.003 0.000 1.018 3005 V CA -0.693 61.610 62.300 0.005 0.000 0.842 3005 V CB 1.799 33.618 31.823 -0.006 0.000 0.996 3005 V HN 0.728 nan 8.190 nan 0.000 0.426 3006 E N 2.086 122.311 120.200 0.040 0.000 2.280 3006 E HA 0.511 4.861 4.350 -0.001 0.000 0.264 3006 E C 0.075 176.708 176.600 0.055 0.000 1.064 3006 E CA -0.535 55.907 56.400 0.070 0.000 0.900 3006 E CB 1.427 31.204 29.700 0.128 0.000 1.123 3006 E HN 0.755 nan 8.360 nan 0.000 0.418 3007 S N 0.010 115.750 115.700 0.066 0.000 2.617 3007 S HA 0.339 4.808 4.470 -0.001 0.000 0.259 3007 S C 0.628 175.248 174.600 0.032 0.000 1.301 3007 S CA -0.662 57.562 58.200 0.040 0.000 0.984 3007 S CB 0.749 63.974 63.200 0.042 0.000 0.954 3007 S HN 0.605 nan 8.310 nan 0.000 0.572 3008 G N -0.546 108.261 108.800 0.012 0.000 2.616 3008 G HA2 0.526 4.486 3.960 -0.001 0.000 0.268 3008 G HA3 0.526 4.486 3.960 -0.001 0.000 0.268 3008 G C 0.153 175.048 174.900 -0.008 0.000 1.213 3008 G CA -0.564 44.536 45.100 0.000 0.000 0.926 3008 G HN 1.169 nan 8.290 nan 0.000 0.523 3009 A N -0.084 122.725 122.820 -0.018 0.000 2.520 3009 A HA 0.449 4.769 4.320 -0.001 0.000 0.235 3009 A C 0.366 177.929 177.584 -0.035 0.000 1.065 3009 A CA 0.233 52.254 52.037 -0.026 0.000 0.764 3009 A CB 0.188 19.163 19.000 -0.040 0.000 1.002 3009 A HN 0.566 nan 8.150 nan 0.000 0.502 3010 E N 0.464 120.643 120.200 -0.036 0.000 2.256 3010 E HA 0.560 4.910 4.350 -0.001 0.000 0.267 3010 E C -1.364 175.222 176.600 -0.023 0.000 0.892 3010 E CA -0.667 55.711 56.400 -0.038 0.000 0.775 3010 E CB 2.073 31.735 29.700 -0.062 0.000 1.207 3010 E HN 0.320 nan 8.360 nan 0.000 0.420 3011 V N 2.630 122.541 119.914 -0.004 0.000 2.483 3011 V HA 0.429 4.549 4.120 -0.001 0.000 0.297 3011 V C -0.315 175.820 176.094 0.069 0.000 1.027 3011 V CA -0.862 61.463 62.300 0.042 0.000 0.855 3011 V CB 1.720 33.567 31.823 0.040 0.000 0.995 3011 V HN 0.443 nan 8.190 nan 0.000 0.424 3012 K N 3.120 123.576 120.400 0.094 0.000 2.469 3012 K HA 0.590 4.909 4.320 -0.001 0.000 0.254 3012 K C -1.002 175.650 176.600 0.085 0.000 0.939 3012 K CA -0.952 55.373 56.287 0.064 0.000 0.812 3012 K CB 2.845 35.357 32.500 0.020 0.000 1.301 3012 K HN 0.432 nan 8.250 nan 0.000 0.433 3013 K N 1.725 122.156 120.400 0.052 0.000 2.185 3013 K HA 0.340 4.659 4.320 -0.001 0.000 0.271 3013 K C -2.411 174.203 176.600 0.024 0.000 1.013 3013 K CA -2.024 54.285 56.287 0.036 0.000 0.943 3013 K CB 0.263 32.773 32.500 0.016 0.000 0.998 3013 K HN 0.242 nan 8.250 nan 0.000 0.468 3014 P HA -0.044 nan 4.420 nan 0.000 0.264 3014 P C 0.712 178.015 177.300 0.004 0.000 1.183 3014 P CA 0.871 63.980 63.100 0.015 0.000 0.763 3014 P CB 0.383 32.089 31.700 0.011 0.000 0.807 3015 G N 1.301 110.101 108.800 -0.000 0.000 2.234 3015 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.235 3015 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.235 3015 G C 0.599 175.489 174.900 -0.017 0.000 0.997 3015 G CA 0.084 45.179 45.100 -0.009 0.000 0.623 3015 G HN 0.575 nan 8.290 nan 0.000 0.514 3016 S N 0.199 115.890 115.700 -0.016 0.000 2.626 3016 S HA 0.662 5.131 4.470 -0.001 0.000 0.257 3016 S C 0.739 175.314 174.600 -0.042 0.000 1.288 3016 S CA 0.420 58.604 58.200 -0.026 0.000 0.980 3016 S CB 1.259 64.448 63.200 -0.019 0.000 0.975 3016 S HN 1.562 nan 8.310 nan 0.000 0.577 3017 S N -0.633 115.033 115.700 -0.056 0.000 2.648 3017 S HA 0.802 5.272 4.470 -0.001 0.000 0.305 3017 S C -0.823 173.720 174.600 -0.096 0.000 1.094 3017 S CA -0.765 57.386 58.200 -0.081 0.000 0.983 3017 S CB 1.570 64.719 63.200 -0.086 0.000 1.101 3017 S HN 0.575 nan 8.310 nan 0.000 0.514 3018 V N 0.437 120.269 119.914 -0.136 0.000 2.925 3018 V HA 0.752 4.871 4.120 -0.001 0.000 0.311 3018 V C -1.490 174.489 176.094 -0.190 0.000 1.104 3018 V CA -0.778 61.426 62.300 -0.160 0.000 0.954 3018 V CB 2.124 33.826 31.823 -0.202 0.000 1.022 3018 V HN 1.080 nan 8.190 nan 0.000 0.427 3019 K N 4.524 124.827 120.400 -0.161 0.000 2.579 3019 K HA 0.696 5.016 4.320 -0.001 0.000 0.250 3019 K C -1.117 175.416 176.600 -0.112 0.000 0.952 3019 K CA -0.555 55.641 56.287 -0.152 0.000 0.857 3019 K CB 1.800 34.231 32.500 -0.115 0.000 1.123 3019 K HN 0.750 nan 8.250 nan 0.000 0.433 3020 V N 0.735 120.538 119.914 -0.185 0.000 2.630 3020 V HA 0.764 4.883 4.120 -0.001 0.000 0.305 3020 V C -0.290 175.813 176.094 0.015 0.000 1.046 3020 V CA -0.528 61.705 62.300 -0.111 0.000 0.934 3020 V CB 1.461 33.165 31.823 -0.199 0.000 1.003 3020 V HN 0.785 nan 8.190 nan 0.000 0.451 3021 S N 2.330 118.101 115.700 0.118 0.000 2.638 3021 S HA 0.799 5.269 4.470 -0.001 0.000 0.302 3021 S C -0.625 174.041 174.600 0.111 0.000 1.096 3021 S CA -0.476 57.751 58.200 0.044 0.000 0.953 3021 S CB 1.619 64.771 63.200 -0.079 0.000 1.107 3021 S HN 1.957 nan 8.310 nan 0.000 0.503 3022 c N 1.986 120.556 118.600 -0.049 0.000 2.727 3022 c HA 0.720 5.290 4.570 -0.001 0.000 0.369 3022 c C -0.969 172.994 174.090 -0.210 0.000 1.067 3022 c CA -0.522 55.760 56.329 -0.079 0.000 1.273 3022 c CB 0.297 42.734 42.510 -0.122 0.000 1.778 3022 c HN 1.102 nan 8.230 nan 0.000 0.467 3023 K N 4.426 124.727 120.400 -0.166 0.000 2.276 3023 K HA 0.715 5.034 4.320 -0.001 0.000 0.285 3023 K C -0.114 176.391 176.600 -0.160 0.000 1.062 3023 K CA 0.129 56.303 56.287 -0.188 0.000 0.918 3023 K CB 1.085 33.504 32.500 -0.136 0.000 1.055 3023 K HN 0.889 nan 8.250 nan 0.000 0.477 3024 A N 3.627 126.341 122.820 -0.176 0.000 2.260 3024 A HA 0.580 4.900 4.320 -0.001 0.000 0.314 3024 A C -0.815 176.723 177.584 -0.076 0.000 1.257 3024 A CA -0.543 51.446 52.037 -0.081 0.000 0.871 3024 A CB 0.611 19.652 19.000 0.069 0.000 1.166 3024 A HN 0.709 nan 8.150 nan 0.000 0.522 3025 S N 0.387 116.040 115.700 -0.078 0.000 2.568 3025 S HA 0.799 5.268 4.470 -0.001 0.000 0.293 3025 S C 0.847 175.403 174.600 -0.073 0.000 1.089 3025 S CA 0.157 58.316 58.200 -0.068 0.000 0.945 3025 S CB 1.783 64.947 63.200 -0.061 0.000 1.077 3025 S HN 2.132 nan 8.310 nan 0.000 0.485 3026 G N 1.062 109.834 108.800 -0.046 0.000 2.201 3026 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.212 3026 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.212 3026 G C -0.416 174.473 174.900 -0.017 0.000 0.994 3026 G CA 0.247 45.324 45.100 -0.040 0.000 0.644 3026 G HN 0.683 nan 8.290 nan 0.000 0.508 3027 D N -1.044 119.355 120.400 -0.002 0.000 2.677 3027 D HA 0.534 5.174 4.640 -0.001 0.000 0.298 3027 D C -0.268 176.130 176.300 0.163 0.000 1.250 3027 D CA 0.230 54.281 54.000 0.086 0.000 0.888 3027 D CB 0.712 41.585 40.800 0.121 0.000 1.397 3027 D HN -0.029 nan 8.370 nan 0.000 0.461 3028 T N 2.110 116.828 114.554 0.273 0.000 2.750 3028 T HA 0.056 4.406 4.350 -0.001 0.000 0.286 3028 T C 1.176 176.116 174.700 0.401 0.000 0.911 3028 T CA -0.058 62.218 62.100 0.294 0.000 1.130 3028 T CB -0.292 68.733 68.868 0.262 0.000 0.873 3028 T HN 0.255 nan 8.240 nan 0.000 0.536 3029 F N 4.673 124.733 119.950 0.184 0.000 2.063 3029 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 3029 F C 1.939 177.933 175.800 0.323 0.000 1.109 3029 F CA 1.592 59.728 58.000 0.226 0.000 1.212 3029 F CB -0.308 38.771 39.000 0.131 0.000 0.973 3029 F HN 0.716 nan 8.300 nan 0.000 0.480 3030 I N -1.638 119.075 120.570 0.238 0.000 3.334 3030 I HA -0.053 4.117 4.170 -0.001 0.000 0.282 3030 I C 1.523 177.686 176.117 0.077 0.000 1.313 3030 I CA 0.852 62.213 61.300 0.102 0.000 1.396 3030 I CB -0.593 37.492 38.000 0.142 0.000 1.054 3030 I HN 0.089 nan 8.210 nan 0.000 0.495 3031 R N -0.194 120.374 120.500 0.113 0.000 2.334 3031 R HA 0.230 4.570 4.340 -0.001 0.000 0.220 3031 R C -0.723 175.336 176.300 -0.402 0.000 0.917 3031 R CA 0.057 56.086 56.100 -0.119 0.000 1.073 3031 R CB 0.109 30.363 30.300 -0.075 0.000 1.056 3031 R HN 0.317 nan 8.270 nan 0.000 0.506 3032 Y N -0.199 119.923 120.300 -0.297 0.000 2.468 3032 Y HA 0.248 4.797 4.550 -0.001 0.000 0.342 3032 Y C 0.458 175.987 175.900 -0.620 0.000 1.021 3032 Y CA -1.132 56.649 58.100 -0.532 0.000 1.079 3032 Y CB 1.874 39.906 38.460 -0.713 0.000 1.226 3032 Y HN -0.130 nan 8.280 nan 0.000 0.460 3033 S N 1.564 116.957 115.700 -0.511 0.000 2.593 3033 S HA 0.815 5.285 4.470 -0.001 0.000 0.297 3033 S C -1.238 172.979 174.600 -0.639 0.000 1.112 3033 S CA -0.608 57.369 58.200 -0.371 0.000 1.043 3033 S CB 0.891 64.004 63.200 -0.145 0.000 1.054 3033 S HN 0.385 nan 8.310 nan 0.000 0.516 3034 F N 0.195 120.100 119.950 -0.076 0.000 2.563 3034 F HA 0.640 5.167 4.527 -0.001 0.000 0.316 3034 F C 0.479 176.201 175.800 -0.130 0.000 1.076 3034 F CA -0.512 57.405 58.000 -0.137 0.000 0.921 3034 F CB 2.828 41.739 39.000 -0.147 0.000 1.209 3034 F HN 0.580 nan 8.300 nan 0.000 0.462 3035 T N 0.862 115.370 114.554 -0.077 0.000 2.893 3035 T HA 0.354 4.704 4.350 -0.001 0.000 0.293 3035 T C -1.657 172.872 174.700 -0.285 0.000 1.027 3035 T CA -0.728 61.298 62.100 -0.122 0.000 0.988 3035 T CB 1.069 69.891 68.868 -0.077 0.000 1.043 3035 T HN 0.391 nan 8.240 nan 0.000 0.461 3036 W N 1.700 122.929 121.300 -0.119 0.000 2.529 3036 W HA 0.690 5.350 4.660 -0.000 0.000 0.321 3036 W C -0.828 175.670 176.519 -0.035 0.000 1.047 3036 W CA -0.541 56.792 57.345 -0.020 0.000 1.216 3036 W CB 1.359 30.844 29.460 0.041 0.000 1.357 3036 W HN 0.322 nan 8.180 nan 0.000 0.489 3037 V N 4.319 124.435 119.914 0.337 0.000 2.709 3037 V HA 0.603 4.723 4.120 -0.001 0.000 0.308 3037 V C -0.222 176.104 176.094 0.388 0.000 1.062 3037 V CA -1.320 61.190 62.300 0.350 0.000 0.901 3037 V CB 1.802 33.893 31.823 0.447 0.000 1.003 3037 V HN 0.601 nan 8.190 nan 0.000 0.425 3038 R N 3.114 123.733 120.500 0.200 0.000 2.892 3038 R HA 0.853 5.193 4.340 -0.001 0.000 0.265 3038 R C -1.041 175.303 176.300 0.073 0.000 1.025 3038 R CA -0.960 55.104 56.100 -0.061 0.000 0.982 3038 R CB 2.314 32.242 30.300 -0.619 0.000 1.185 3038 R HN 0.628 nan 8.270 nan 0.000 0.484 3039 Q N 1.500 121.308 119.800 0.014 0.000 2.374 3039 Q HA 0.417 4.756 4.340 -0.001 0.000 0.250 3039 Q C -1.472 174.555 176.000 0.044 0.000 0.918 3039 Q CA -0.484 55.381 55.803 0.103 0.000 0.778 3039 Q CB 2.098 30.989 28.738 0.254 0.000 1.328 3039 Q HN 0.864 nan 8.270 nan 0.000 0.445 3040 A N 4.577 127.423 122.820 0.043 0.000 2.425 3040 A HA 0.502 4.822 4.320 -0.001 0.000 0.242 3040 A C -2.315 175.315 177.584 0.076 0.000 1.077 3040 A CA -0.992 51.079 52.037 0.057 0.000 0.781 3040 A CB -0.144 18.893 19.000 0.063 0.000 1.020 3040 A HN 0.560 nan 8.150 nan 0.000 0.494 3041 P HA 0.247 nan 4.420 nan 0.000 0.263 3041 P C 0.999 178.350 177.300 0.085 0.000 1.195 3041 P CA 1.827 64.983 63.100 0.093 0.000 0.762 3041 P CB 0.583 32.352 31.700 0.115 0.000 0.799 3042 G N 1.323 110.171 108.800 0.079 0.000 2.205 3042 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.261 3042 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.261 3042 G C 0.280 175.216 174.900 0.061 0.000 0.980 3042 G CA -0.085 45.056 45.100 0.069 0.000 0.632 3042 G HN 0.520 nan 8.290 nan 0.000 0.533 3043 Q N 0.068 119.908 119.800 0.065 0.000 2.527 3043 Q HA 0.686 5.026 4.340 -0.001 0.000 0.220 3043 Q C 0.894 176.933 176.000 0.065 0.000 1.014 3043 Q CA 0.012 55.851 55.803 0.060 0.000 0.978 3043 Q CB 0.460 29.233 28.738 0.060 0.000 1.245 3043 Q HN 0.502 nan 8.270 nan 0.000 0.513 3044 G N -0.387 108.451 108.800 0.064 0.000 2.568 3044 G HA2 0.573 4.533 3.960 -0.001 0.000 0.293 3044 G HA3 0.573 4.533 3.960 -0.001 0.000 0.293 3044 G C -0.544 174.416 174.900 0.100 0.000 1.347 3044 G CA -0.747 44.395 45.100 0.070 0.000 1.039 3044 G HN 0.304 nan 8.290 nan 0.000 0.523 3045 L N -0.171 121.119 121.223 0.112 0.000 2.371 3045 L HA 0.438 4.778 4.340 -0.001 0.000 0.272 3045 L C 0.267 177.253 176.870 0.193 0.000 1.124 3045 L CA -0.149 54.794 54.840 0.172 0.000 0.816 3045 L CB 1.144 43.312 42.059 0.182 0.000 1.129 3045 L HN 0.556 nan 8.230 nan 0.000 0.448 3046 E N 1.966 122.306 120.200 0.232 0.000 2.241 3046 E HA 0.152 4.502 4.350 -0.001 0.000 0.263 3046 E C -1.592 175.219 176.600 0.352 0.000 0.882 3046 E CA -0.770 55.788 56.400 0.264 0.000 0.769 3046 E CB 1.215 31.040 29.700 0.209 0.000 1.185 3046 E HN 0.481 nan 8.360 nan 0.000 0.415 3047 W N 6.587 128.012 121.300 0.208 0.000 2.303 3047 W HA 0.140 4.800 4.660 -0.001 0.000 0.318 3047 W C 0.266 176.934 176.519 0.249 0.000 1.362 3047 W CA 0.171 57.646 57.345 0.216 0.000 1.234 3047 W CB 0.685 30.250 29.460 0.175 0.000 1.248 3047 W HN 0.722 nan 8.180 nan 0.000 0.546 3048 M N 4.361 123.839 119.600 -0.202 0.000 2.730 3048 M HA 0.361 4.841 4.480 -0.001 0.000 0.258 3048 M C 0.951 176.953 176.300 -0.496 0.000 1.279 3048 M CA 0.899 56.102 55.300 -0.162 0.000 1.183 3048 M CB 0.339 32.952 32.600 0.022 0.000 1.291 3048 M HN 0.524 nan 8.290 nan 0.000 0.518 3049 G N 0.556 108.705 108.800 -1.085 0.000 2.316 3049 G HA2 0.473 4.433 3.960 -0.001 0.000 0.296 3049 G HA3 0.473 4.433 3.960 -0.001 0.000 0.296 3049 G C -1.990 172.536 174.900 -0.623 0.000 1.399 3049 G CA -0.889 43.637 45.100 -0.957 0.000 0.833 3049 G HN 0.178 nan 8.290 nan 0.000 0.565 3050 R N -0.322 120.044 120.500 -0.222 0.000 2.535 3050 R HA 0.634 4.974 4.340 -0.001 0.000 0.274 3050 R C -1.719 174.607 176.300 0.044 0.000 1.090 3050 R CA -0.837 55.287 56.100 0.040 0.000 0.930 3050 R CB 1.860 32.335 30.300 0.290 0.000 1.223 3050 R HN 0.710 nan 8.270 nan 0.000 0.441 3051 I N 5.562 126.183 120.570 0.085 0.000 2.377 3051 I HA 0.363 4.533 4.170 -0.001 0.000 0.293 3051 I C -0.491 175.671 176.117 0.074 0.000 0.987 3051 I CA -1.010 60.325 61.300 0.058 0.000 1.185 3051 I CB 1.234 39.304 38.000 0.116 0.000 1.341 3051 I HN 0.682 nan 8.210 nan 0.000 0.455 3052 I N 7.928 128.517 120.570 0.031 0.000 2.293 3052 I HA 0.048 4.218 4.170 -0.001 0.000 0.299 3052 I C 1.364 177.482 176.117 0.001 0.000 1.153 3052 I CA 0.037 61.354 61.300 0.030 0.000 1.302 3052 I CB 0.560 38.527 38.000 -0.054 0.000 1.460 3052 I HN 0.693 nan 8.210 nan 0.000 0.552 3053 T N 4.743 119.321 114.554 0.041 0.000 2.699 3053 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 3053 T C 1.895 176.605 174.700 0.017 0.000 1.036 3053 T CA 1.520 63.635 62.100 0.025 0.000 1.147 3053 T CB -0.120 68.704 68.868 -0.073 0.000 0.862 3053 T HN 0.571 nan 8.240 nan 0.000 0.446 3054 I N 0.094 120.661 120.570 -0.004 0.000 2.361 3054 I HA -0.080 4.090 4.170 -0.001 0.000 0.251 3054 I C 1.468 177.557 176.117 -0.047 0.000 1.133 3054 I CA 1.195 62.486 61.300 -0.014 0.000 1.413 3054 I CB -0.000 37.981 38.000 -0.031 0.000 1.073 3054 I HN 0.099 nan 8.210 nan 0.000 0.424 3055 L N -0.302 120.866 121.223 -0.092 0.000 2.554 3055 L HA 0.146 4.486 4.340 -0.001 0.000 0.225 3055 L C 0.698 177.540 176.870 -0.047 0.000 1.104 3055 L CA 0.690 55.477 54.840 -0.088 0.000 0.866 3055 L CB -0.759 41.214 42.059 -0.143 0.000 1.047 3055 L HN 0.268 nan 8.230 nan 0.000 0.468 3056 D N -0.491 119.896 120.400 -0.021 0.000 2.800 3056 D HA -0.176 4.464 4.640 -0.001 0.000 0.232 3056 D C -0.646 175.633 176.300 -0.035 0.000 1.137 3056 D CA 0.400 54.403 54.000 0.004 0.000 0.718 3056 D CB -0.777 40.037 40.800 0.023 0.000 1.084 3056 D HN -0.015 nan 8.370 nan 0.000 0.432 3057 V N 0.307 120.171 119.914 -0.083 0.000 2.409 3057 V HA 0.848 4.967 4.120 -0.001 0.000 0.291 3057 V C 0.568 176.491 176.094 -0.284 0.000 1.020 3057 V CA -0.204 61.989 62.300 -0.177 0.000 0.848 3057 V CB 1.586 33.298 31.823 -0.185 0.000 0.990 3057 V HN 0.389 nan 8.190 nan 0.000 0.430 3058 A N 4.000 126.593 122.820 -0.379 0.000 2.340 3058 A HA 0.899 5.219 4.320 -0.001 0.000 0.331 3058 A C -0.946 176.095 177.584 -0.905 0.000 1.140 3058 A CA -0.503 51.229 52.037 -0.508 0.000 0.801 3058 A CB 0.886 19.679 19.000 -0.345 0.000 1.234 3058 A HN 0.966 nan 8.150 nan 0.000 0.469 3059 H N -0.699 118.059 119.070 -0.519 0.000 2.637 3059 H HA 0.604 5.160 4.556 -0.001 0.000 0.363 3059 H C -1.618 173.411 175.328 -0.499 0.000 1.131 3059 H CA -0.142 55.660 56.048 -0.410 0.000 1.183 3059 H CB 1.645 31.399 29.762 -0.013 0.000 1.637 3059 H HN 0.662 nan 8.280 nan 0.000 0.531 3060 Y N -0.053 120.392 120.300 0.241 0.000 2.524 3060 Y HA 0.571 5.121 4.550 -0.000 0.000 0.344 3060 Y C 0.117 176.166 175.900 0.248 0.000 1.012 3060 Y CA -1.569 56.590 58.100 0.099 0.000 1.068 3060 Y CB 1.491 39.964 38.460 0.022 0.000 1.249 3060 Y HN 0.725 nan 8.280 nan 0.000 0.468 3061 A N 2.775 125.822 122.820 0.378 0.000 2.511 3061 A HA 0.205 4.525 4.320 -0.001 0.000 0.242 3061 A C -1.845 175.884 177.584 0.240 0.000 1.069 3061 A CA -1.032 51.264 52.037 0.430 0.000 0.763 3061 A CB -0.110 19.142 19.000 0.419 0.000 1.001 3061 A HN 0.641 nan 8.150 nan 0.000 0.498 3062 P HA -0.238 nan 4.420 nan 0.000 0.216 3062 P C 1.170 178.567 177.300 0.161 0.000 1.153 3062 P CA 1.978 65.198 63.100 0.200 0.000 0.858 3062 P CB -0.187 31.633 31.700 0.199 0.000 0.789 3063 H N -1.661 117.486 119.070 0.129 0.000 2.561 3063 H HA 0.055 4.611 4.556 -0.001 0.000 0.278 3063 H C 1.182 176.560 175.328 0.083 0.000 1.014 3063 H CA 0.729 56.835 56.048 0.098 0.000 1.211 3063 H CB -0.519 29.301 29.762 0.097 0.000 1.365 3063 H HN 0.108 nan 8.280 nan 0.000 0.594 3064 L N 0.316 121.335 121.223 -0.339 0.000 2.642 3064 L HA 0.153 4.492 4.340 -0.001 0.000 0.233 3064 L C 0.739 177.522 176.870 -0.144 0.000 1.077 3064 L CA 0.133 54.809 54.840 -0.274 0.000 0.879 3064 L CB -0.327 41.522 42.059 -0.349 0.000 1.151 3064 L HN 0.133 nan 8.230 nan 0.000 0.495 3065 Q N 0.624 120.394 119.800 -0.052 0.000 2.436 3065 Q HA 0.296 4.636 4.340 -0.001 0.000 0.326 3065 Q C 1.247 177.215 176.000 -0.054 0.000 1.079 3065 Q CA 1.472 57.269 55.803 -0.009 0.000 1.049 3065 Q CB -0.061 28.730 28.738 0.087 0.000 1.047 3065 Q HN 0.460 nan 8.270 nan 0.000 0.386 3066 G N 3.819 112.553 108.800 -0.110 0.000 2.284 3066 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.216 3066 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.216 3066 G C 0.536 175.360 174.900 -0.127 0.000 1.009 3066 G CA 0.230 45.276 45.100 -0.089 0.000 0.625 3066 G HN 0.730 nan 8.290 nan 0.000 0.501 3067 R N -0.292 120.112 120.500 -0.160 0.000 2.535 3067 R HA 0.677 5.017 4.340 -0.001 0.000 0.323 3067 R C -0.071 176.102 176.300 -0.212 0.000 0.979 3067 R CA 0.299 56.308 56.100 -0.152 0.000 1.120 3067 R CB 0.795 31.037 30.300 -0.097 0.000 1.306 3067 R HN 0.665 nan 8.270 nan 0.000 0.540 3068 V N 0.898 120.608 119.914 -0.340 0.000 2.680 3068 V HA 0.579 4.698 4.120 -0.001 0.000 0.309 3068 V C -1.303 174.411 176.094 -0.633 0.000 1.052 3068 V CA -0.301 61.743 62.300 -0.426 0.000 0.908 3068 V CB 2.365 33.949 31.823 -0.398 0.000 1.001 3068 V HN 0.337 nan 8.190 nan 0.000 0.431 3069 T N 7.487 121.810 114.554 -0.385 0.000 2.928 3069 T HA 0.589 4.939 4.350 -0.001 0.000 0.296 3069 T C -0.743 173.951 174.700 -0.010 0.000 1.000 3069 T CA -0.113 61.862 62.100 -0.209 0.000 0.989 3069 T CB 1.146 69.941 68.868 -0.122 0.000 1.005 3069 T HN 0.502 nan 8.240 nan 0.000 0.442 3070 I N 3.693 124.419 120.570 0.259 0.000 2.378 3070 I HA 0.525 4.695 4.170 -0.001 0.000 0.291 3070 I C 0.552 176.796 176.117 0.212 0.000 0.992 3070 I CA -0.555 60.883 61.300 0.229 0.000 1.154 3070 I CB 1.803 39.998 38.000 0.324 0.000 1.315 3070 I HN 0.703 nan 8.210 nan 0.000 0.448 3071 T N 2.409 117.095 114.554 0.220 0.000 2.887 3071 T HA 0.913 5.263 4.350 -0.001 0.000 0.292 3071 T C -0.728 174.151 174.700 0.299 0.000 1.087 3071 T CA -0.993 61.239 62.100 0.221 0.000 1.009 3071 T CB 2.279 71.248 68.868 0.169 0.000 1.203 3071 T HN 0.657 nan 8.240 nan 0.000 0.518 3072 A N 0.800 123.787 122.820 0.278 0.000 2.427 3072 A HA 0.649 4.969 4.320 -0.001 0.000 0.298 3072 A C -1.363 176.403 177.584 0.304 0.000 1.036 3072 A CA -0.702 51.528 52.037 0.322 0.000 0.701 3072 A CB 1.653 20.859 19.000 0.343 0.000 1.250 3072 A HN 0.815 nan 8.150 nan 0.000 0.412 3073 D N 2.077 122.632 120.400 0.258 0.000 2.443 3073 D HA 0.271 4.911 4.640 -0.001 0.000 0.221 3073 D C 0.779 177.087 176.300 0.013 0.000 1.097 3073 D CA -0.178 53.913 54.000 0.153 0.000 0.865 3073 D CB 0.938 41.845 40.800 0.179 0.000 1.034 3073 D HN 0.515 nan 8.370 nan 0.000 0.511 3074 K N 0.837 121.314 120.400 0.129 0.000 2.280 3074 K HA -0.117 4.203 4.320 -0.001 0.000 0.202 3074 K C 1.806 178.372 176.600 -0.056 0.000 1.047 3074 K CA 1.088 57.449 56.287 0.122 0.000 0.942 3074 K CB 0.150 32.790 32.500 0.233 0.000 0.739 3074 K HN 0.347 nan 8.250 nan 0.000 0.457 3075 S N 0.009 115.682 115.700 -0.044 0.000 2.461 3075 S HA -0.068 4.402 4.470 -0.001 0.000 0.228 3075 S C 1.747 176.281 174.600 -0.110 0.000 1.005 3075 S CA 1.144 59.312 58.200 -0.053 0.000 0.942 3075 S CB -0.124 63.066 63.200 -0.017 0.000 0.776 3075 S HN 0.328 nan 8.310 nan 0.000 0.514 3076 T N -2.752 111.697 114.554 -0.174 0.000 3.084 3076 T HA 0.369 4.718 4.350 -0.001 0.000 0.270 3076 T C 0.395 174.863 174.700 -0.387 0.000 1.008 3076 T CA 0.268 62.246 62.100 -0.203 0.000 0.900 3076 T CB -0.303 68.496 68.868 -0.116 0.000 1.084 3076 T HN 0.216 nan 8.240 nan 0.000 0.538 3077 S N 1.114 116.389 115.700 -0.709 0.000 3.614 3077 S HA -0.134 4.336 4.470 -0.001 0.000 0.360 3077 S C 0.112 174.090 174.600 -1.037 0.000 1.023 3077 S CA 0.883 58.224 58.200 -1.432 0.000 1.114 3077 S CB -2.030 60.703 63.200 -0.778 0.000 0.907 3077 S HN 0.840 nan 8.310 nan 0.000 0.470 3078 T N 1.112 115.238 114.554 -0.714 0.000 2.841 3078 T HA 0.584 4.934 4.350 -0.001 0.000 0.283 3078 T C 0.105 174.588 174.700 -0.361 0.000 1.000 3078 T CA -0.580 61.238 62.100 -0.470 0.000 0.977 3078 T CB 1.859 70.464 68.868 -0.439 0.000 0.979 3078 T HN 0.083 nan 8.240 nan 0.000 0.446 3079 V N 3.385 123.073 119.914 -0.377 0.000 2.547 3079 V HA 0.558 4.677 4.120 -0.001 0.000 0.299 3079 V C -1.207 174.774 176.094 -0.188 0.000 1.040 3079 V CA -0.815 61.390 62.300 -0.158 0.000 0.913 3079 V CB 1.049 32.764 31.823 -0.180 0.000 0.992 3079 V HN 0.807 nan 8.190 nan 0.000 0.449 3080 Y N 3.340 123.781 120.300 0.235 0.000 2.462 3080 Y HA 0.632 5.182 4.550 -0.000 0.000 0.346 3080 Y C -0.223 175.603 175.900 -0.125 0.000 0.976 3080 Y CA -0.814 57.335 58.100 0.081 0.000 1.044 3080 Y CB 1.942 40.398 38.460 -0.006 0.000 1.230 3080 Y HN 0.396 nan 8.280 nan 0.000 0.455 3081 L N 3.465 124.436 121.223 -0.421 0.000 2.349 3081 L HA 0.535 4.875 4.340 -0.001 0.000 0.278 3081 L C -1.062 175.537 176.870 -0.451 0.000 0.996 3081 L CA -0.471 53.906 54.840 -0.771 0.000 0.825 3081 L CB 1.735 42.685 42.059 -1.848 0.000 1.243 3081 L HN 0.821 nan 8.230 nan 0.000 0.412 3082 E N 5.511 125.527 120.200 -0.306 0.000 2.158 3082 E HA 0.411 4.761 4.350 -0.001 0.000 0.271 3082 E C -1.794 174.655 176.600 -0.251 0.000 0.911 3082 E CA -0.631 55.620 56.400 -0.249 0.000 0.767 3082 E CB 2.112 31.704 29.700 -0.180 0.000 1.120 3082 E HN 0.600 nan 8.360 nan 0.000 0.405 3083 L N 5.130 126.209 121.223 -0.240 0.000 2.349 3083 L HA 0.540 4.879 4.340 -0.001 0.000 0.278 3083 L C -0.514 176.268 176.870 -0.146 0.000 0.996 3083 L CA -0.590 54.136 54.840 -0.191 0.000 0.825 3083 L CB 1.327 43.272 42.059 -0.189 0.000 1.243 3083 L HN 0.635 nan 8.230 nan 0.000 0.412 3084 R N 3.195 123.623 120.500 -0.121 0.000 2.782 3084 R HA 0.405 4.744 4.340 -0.001 0.000 0.258 3084 R C -0.090 176.172 176.300 -0.064 0.000 1.055 3084 R CA -0.881 55.163 56.100 -0.093 0.000 1.065 3084 R CB 0.769 31.013 30.300 -0.093 0.000 1.172 3084 R HN 0.636 nan 8.270 nan 0.000 0.510 3085 N N 0.884 119.555 118.700 -0.049 0.000 2.705 3085 N HA -0.198 4.542 4.740 -0.001 0.000 0.255 3085 N C -0.763 174.737 175.510 -0.017 0.000 1.008 3085 N CA 0.652 53.684 53.050 -0.030 0.000 0.742 3085 N CB -1.244 37.227 38.487 -0.026 0.000 0.906 3085 N HN 0.484 nan 8.380 nan 0.000 0.541 3086 L N 0.405 121.617 121.223 -0.018 0.000 2.514 3086 L HA 0.044 4.384 4.340 -0.001 0.000 0.280 3086 L C 1.357 178.239 176.870 0.020 0.000 1.223 3086 L CA 0.588 55.428 54.840 0.000 0.000 0.864 3086 L CB 0.356 42.411 42.059 -0.006 0.000 1.118 3086 L HN 0.065 nan 8.230 nan 0.000 0.494 3087 R N 0.850 121.374 120.500 0.040 0.000 2.832 3087 R HA 0.258 4.598 4.340 -0.001 0.000 0.271 3087 R C 1.124 177.462 176.300 0.063 0.000 0.996 3087 R CA -0.256 55.872 56.100 0.046 0.000 0.977 3087 R CB 1.631 31.961 30.300 0.050 0.000 1.168 3087 R HN 0.757 nan 8.270 nan 0.000 0.482 3088 S N 0.391 116.125 115.700 0.056 0.000 2.387 3088 S HA -0.203 4.266 4.470 -0.001 0.000 0.230 3088 S C 1.127 175.779 174.600 0.087 0.000 1.035 3088 S CA 1.800 60.042 58.200 0.070 0.000 1.014 3088 S CB -0.391 62.837 63.200 0.047 0.000 0.836 3088 S HN 0.794 nan 8.310 nan 0.000 0.466 3089 D N 0.977 121.424 120.400 0.079 0.000 2.378 3089 D HA -0.065 4.575 4.640 -0.001 0.000 0.227 3089 D C 0.379 176.747 176.300 0.113 0.000 1.012 3089 D CA 0.524 54.577 54.000 0.088 0.000 0.905 3089 D CB -0.367 40.478 40.800 0.074 0.000 0.895 3089 D HN 0.324 nan 8.370 nan 0.000 0.532 3090 D N 0.990 121.468 120.400 0.130 0.000 2.355 3090 D HA -0.025 4.615 4.640 -0.001 0.000 0.218 3090 D C 0.194 176.639 176.300 0.242 0.000 1.004 3090 D CA 0.366 54.478 54.000 0.188 0.000 0.880 3090 D CB 0.006 40.908 40.800 0.169 0.000 0.911 3090 D HN 0.082 nan 8.370 nan 0.000 0.528 3091 T N 1.503 116.168 114.554 0.185 0.000 2.831 3091 T HA 0.380 4.730 4.350 -0.001 0.000 0.291 3091 T C 0.235 175.039 174.700 0.173 0.000 0.981 3091 T CA 0.143 62.360 62.100 0.195 0.000 1.174 3091 T CB 0.606 69.579 68.868 0.175 0.000 0.929 3091 T HN 0.139 nan 8.240 nan 0.000 0.532 3092 A N 3.269 126.212 122.820 0.204 0.000 2.544 3092 A HA 0.616 4.935 4.320 -0.001 0.000 0.291 3092 A C -1.027 176.606 177.584 0.081 0.000 1.055 3092 A CA -0.819 51.253 52.037 0.058 0.000 0.651 3092 A CB 0.874 19.766 19.000 -0.179 0.000 1.296 3092 A HN 0.548 nan 8.150 nan 0.000 0.431 3093 V N 0.993 120.877 119.914 -0.049 0.000 2.498 3093 V HA 0.369 4.489 4.120 -0.001 0.000 0.279 3093 V C -0.997 174.925 176.094 -0.286 0.000 1.048 3093 V CA 0.131 62.347 62.300 -0.139 0.000 0.967 3093 V CB 0.492 32.143 31.823 -0.287 0.000 0.988 3093 V HN 0.653 nan 8.190 nan 0.000 0.473 3094 Y N 4.464 124.654 120.300 -0.184 0.000 2.331 3094 Y HA 0.562 5.112 4.550 -0.001 0.000 0.338 3094 Y C -0.206 175.701 175.900 0.011 0.000 0.976 3094 Y CA -0.403 57.721 58.100 0.039 0.000 1.137 3094 Y CB 1.224 39.773 38.460 0.149 0.000 1.172 3094 Y HN 0.504 nan 8.280 nan 0.000 0.478 3095 F N 2.449 122.660 119.950 0.434 0.000 2.436 3095 F HA 0.412 4.939 4.527 -0.001 0.000 0.340 3095 F C 0.205 175.992 175.800 -0.022 0.000 1.113 3095 F CA -1.007 57.174 58.000 0.303 0.000 1.022 3095 F CB 0.926 40.203 39.000 0.462 0.000 1.128 3095 F HN 0.414 nan 8.300 nan 0.000 0.466 3096 c N 3.743 122.187 118.600 -0.261 0.000 2.388 3096 c HA 0.922 5.491 4.570 -0.001 0.000 0.362 3096 c C -0.069 173.752 174.090 -0.449 0.000 1.266 3096 c CA -0.131 55.624 56.329 -0.956 0.000 2.028 3096 c CB -0.961 40.873 42.510 -1.127 0.000 2.440 3096 c HN 0.959 nan 8.230 nan 0.000 0.547 3097 A N 4.096 126.591 122.820 -0.542 0.000 2.587 3097 A HA 0.988 5.308 4.320 -0.001 0.000 0.293 3097 A C -0.376 177.018 177.584 -0.317 0.000 1.087 3097 A CA 0.096 51.770 52.037 -0.605 0.000 0.692 3097 A CB 1.438 19.610 19.000 -1.380 0.000 1.291 3097 A HN 1.837 nan 8.150 nan 0.000 0.407 3098 G N -1.316 107.330 108.800 -0.257 0.000 2.684 3098 G HA2 0.731 4.690 3.960 -0.001 0.000 0.290 3098 G HA3 0.731 4.690 3.960 -0.001 0.000 0.290 3098 G C -1.853 172.962 174.900 -0.143 0.000 1.425 3098 G CA -0.120 44.832 45.100 -0.247 0.000 0.822 3098 G HN 1.859 nan 8.290 nan 0.000 0.482 3099 V N -0.310 119.490 119.914 -0.190 0.000 3.048 3099 V HA 0.610 4.730 4.120 -0.001 0.000 0.303 3099 V C -1.648 174.235 176.094 -0.351 0.000 1.214 3099 V CA -1.010 61.176 62.300 -0.190 0.000 0.984 3099 V CB 1.884 33.411 31.823 -0.493 0.000 1.054 3099 V HN 0.951 nan 8.190 nan 0.000 0.430 3100 Y N 3.964 123.914 120.300 -0.583 0.000 2.442 3100 Y HA 0.360 4.909 4.550 -0.001 0.000 0.330 3100 Y C 1.186 176.691 175.900 -0.659 0.000 1.129 3100 Y CA 0.417 57.932 58.100 -0.975 0.000 1.365 3100 Y CB 1.270 39.310 38.460 -0.701 0.000 1.233 3100 Y HN 0.746 nan 8.280 nan 0.000 0.529 3101 E N 3.776 123.230 120.200 -1.244 0.000 2.489 3101 E HA 0.278 4.628 4.350 -0.001 0.000 0.204 3101 E C 0.785 176.791 176.600 -0.991 0.000 1.006 3101 E CA 0.663 56.404 56.400 -1.098 0.000 0.936 3101 E CB 0.509 29.316 29.700 -1.487 0.000 1.002 3101 E HN 0.955 nan 8.360 nan 0.000 0.488 3102 G N 1.692 109.702 108.800 -1.317 0.000 2.422 3102 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.607 3102 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.607 3102 G C -0.859 173.722 174.900 -0.531 0.000 1.270 3102 G CA -0.657 44.019 45.100 -0.706 0.000 0.992 3102 G HN 0.070 nan 8.290 nan 0.000 0.499 3103 E N 0.904 121.005 120.200 -0.165 0.000 1.999 3103 E HA 0.437 4.786 4.350 -0.001 0.000 0.296 3103 E C 1.747 178.330 176.600 -0.029 0.000 1.187 3103 E CA 0.550 56.923 56.400 -0.044 0.000 1.229 3103 E CB -0.350 29.364 29.700 0.023 0.000 1.131 3103 E HN 0.907 nan 8.360 nan 0.000 0.478 3104 A N 3.446 126.240 122.820 -0.043 0.000 1.940 3104 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 3104 A C 1.658 179.277 177.584 0.059 0.000 1.176 3104 A CA 1.744 53.831 52.037 0.084 0.000 0.631 3104 A CB -0.176 18.922 19.000 0.164 0.000 0.814 3104 A HN 0.688 nan 8.150 nan 0.000 0.446 3105 D N -0.229 120.198 120.400 0.046 0.000 2.350 3105 D HA -0.116 4.523 4.640 -0.001 0.000 0.216 3105 D C 0.584 176.904 176.300 0.033 0.000 0.968 3105 D CA 0.803 54.829 54.000 0.043 0.000 0.894 3105 D CB -0.281 40.551 40.800 0.055 0.000 0.909 3105 D HN 0.461 nan 8.370 nan 0.000 0.520 3106 E N -0.248 119.970 120.200 0.030 0.000 2.569 3106 E HA 0.266 4.616 4.350 -0.001 0.000 0.205 3106 E C 1.129 177.742 176.600 0.021 0.000 1.006 3106 E CA 0.077 56.491 56.400 0.024 0.000 0.985 3106 E CB 0.607 30.321 29.700 0.025 0.000 1.060 3106 E HN 0.409 nan 8.360 nan 0.000 0.460 3107 G N 2.295 111.110 108.800 0.024 0.000 2.184 3107 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.264 3107 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.264 3107 G C 0.231 175.155 174.900 0.041 0.000 0.975 3107 G CA 0.635 45.748 45.100 0.022 0.000 0.642 3107 G HN 0.360 nan 8.290 nan 0.000 0.536 3108 E N -0.398 119.827 120.200 0.042 0.000 2.229 3108 E HA 0.608 4.957 4.350 -0.001 0.000 0.283 3108 E C -1.242 175.399 176.600 0.069 0.000 1.030 3108 E CA -0.910 55.508 56.400 0.030 0.000 0.836 3108 E CB 0.501 30.194 29.700 -0.012 0.000 1.068 3108 E HN 0.299 nan 8.360 nan 0.000 0.401 3109 Y N 3.808 124.046 120.300 -0.105 0.000 2.298 3109 Y HA 0.114 4.664 4.550 -0.001 0.000 0.322 3109 Y C -0.268 175.563 175.900 -0.115 0.000 1.138 3109 Y CA -0.645 57.374 58.100 -0.134 0.000 1.127 3109 Y CB 1.526 39.919 38.460 -0.111 0.000 1.178 3109 Y HN 0.606 nan 8.280 nan 0.000 0.428 3110 D N 2.080 122.296 120.400 -0.307 0.000 2.277 3110 D HA -0.100 4.540 4.640 -0.001 0.000 0.208 3110 D C 0.378 176.601 176.300 -0.128 0.000 0.962 3110 D CA 1.227 55.116 54.000 -0.185 0.000 0.865 3110 D CB 0.083 40.752 40.800 -0.218 0.000 0.939 3110 D HN 0.612 nan 8.370 nan 0.000 0.510 3111 N N 1.534 120.130 118.700 -0.174 0.000 2.696 3111 N HA -0.174 4.566 4.740 -0.001 0.000 0.256 3111 N C -1.201 174.235 175.510 -0.124 0.000 1.031 3111 N CA 0.153 53.186 53.050 -0.028 0.000 0.730 3111 N CB -1.242 37.305 38.487 0.100 0.000 0.894 3111 N HN 0.095 nan 8.380 nan 0.000 0.544 3112 N N -0.350 118.182 118.700 -0.280 0.000 2.513 3112 N HA 0.245 4.984 4.740 -0.001 0.000 0.268 3112 N C 1.393 176.703 175.510 -0.333 0.000 1.180 3112 N CA 0.857 53.688 53.050 -0.364 0.000 0.948 3112 N CB 0.882 38.921 38.487 -0.747 0.000 1.083 3112 N HN 0.492 nan 8.380 nan 0.000 0.455 3113 G N 1.044 109.731 108.800 -0.189 0.000 2.921 3113 G HA2 0.063 4.023 3.960 -0.001 0.000 0.213 3113 G HA3 0.063 4.023 3.960 -0.001 0.000 0.213 3113 G C 0.367 175.248 174.900 -0.032 0.000 1.143 3113 G CA -0.179 44.870 45.100 -0.085 0.000 0.764 3113 G HN 0.548 nan 8.290 nan 0.000 0.542 3114 F N -0.279 119.659 119.950 -0.021 0.000 2.368 3114 F HA 0.752 5.279 4.527 -0.001 0.000 0.308 3114 F C -0.370 175.421 175.800 -0.014 0.000 1.198 3114 F CA -1.726 56.276 58.000 0.003 0.000 1.130 3114 F CB 0.709 39.708 39.000 -0.001 0.000 1.300 3114 F HN -0.253 nan 8.300 nan 0.000 0.537 3115 L N 1.929 123.283 121.223 0.220 0.000 2.427 3115 L HA 0.363 4.703 4.340 -0.001 0.000 0.264 3115 L C 0.468 177.428 176.870 0.150 0.000 0.989 3115 L CA -0.671 54.164 54.840 -0.008 0.000 0.865 3115 L CB 1.662 43.601 42.059 -0.200 0.000 1.209 3115 L HN 0.754 nan 8.230 nan 0.000 0.430 3116 K N 1.117 121.523 120.400 0.010 0.000 2.128 3116 K HA 0.134 4.454 4.320 -0.001 0.000 0.202 3116 K C 0.495 177.017 176.600 -0.130 0.000 1.050 3116 K CA 1.188 57.443 56.287 -0.054 0.000 0.966 3116 K CB 0.371 32.727 32.500 -0.241 0.000 0.759 3116 K HN 0.411 nan 8.250 nan 0.000 0.454 3117 H N -1.183 117.934 119.070 0.078 0.000 2.457 3117 H HA 0.247 4.802 4.556 -0.001 0.000 0.335 3117 H C -0.998 174.301 175.328 -0.049 0.000 1.115 3117 H CA -0.591 55.518 56.048 0.103 0.000 1.219 3117 H CB 0.670 30.474 29.762 0.070 0.000 1.471 3117 H HN 0.082 nan 8.280 nan 0.000 0.491 3118 W N 0.675 122.060 121.300 0.142 0.000 2.883 3118 W HA 0.463 5.122 4.660 -0.001 0.000 0.335 3118 W C 0.597 177.175 176.519 0.099 0.000 1.083 3118 W CA -0.735 56.656 57.345 0.078 0.000 1.233 3118 W CB 1.567 31.024 29.460 -0.005 0.000 1.412 3118 W HN 0.721 nan 8.180 nan 0.000 0.490 3119 G N 1.494 110.478 108.800 0.307 0.000 2.616 3119 G HA2 0.189 4.149 3.960 -0.001 0.000 0.268 3119 G HA3 0.189 4.149 3.960 -0.001 0.000 0.268 3119 G C 0.709 175.826 174.900 0.361 0.000 1.213 3119 G CA -0.340 44.906 45.100 0.243 0.000 0.926 3119 G HN 0.544 nan 8.290 nan 0.000 0.523 3120 Q N -0.232 119.721 119.800 0.255 0.000 2.435 3120 Q HA 0.234 4.574 4.340 -0.001 0.000 0.207 3120 Q C 0.819 176.988 176.000 0.282 0.000 0.956 3120 Q CA 1.023 56.978 55.803 0.252 0.000 0.917 3120 Q CB -0.264 28.561 28.738 0.145 0.000 0.997 3120 Q HN 1.802 nan 8.270 nan 0.000 0.497 3121 G N 0.114 109.046 108.800 0.221 0.000 2.675 3121 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 3121 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 3121 G C -0.955 173.917 174.900 -0.047 0.000 1.215 3121 G CA -0.277 44.743 45.100 -0.133 0.000 0.777 3121 G HN 0.191 nan 8.290 nan 0.000 0.638 3122 T N 1.779 116.303 114.554 -0.050 0.000 2.890 3122 T HA 0.490 4.840 4.350 -0.001 0.000 0.295 3122 T C 0.007 174.732 174.700 0.041 0.000 0.993 3122 T CA -0.461 61.658 62.100 0.033 0.000 0.979 3122 T CB 1.524 70.452 68.868 0.099 0.000 0.967 3122 T HN 1.122 nan 8.240 nan 0.000 0.441 3123 L N 5.550 126.782 121.223 0.015 0.000 2.418 3123 L HA 0.490 4.829 4.340 -0.001 0.000 0.274 3123 L C -0.741 176.160 176.870 0.051 0.000 1.135 3123 L CA 0.215 55.077 54.840 0.037 0.000 0.870 3123 L CB 0.303 42.362 42.059 -0.001 0.000 1.154 3123 L HN 0.429 nan 8.230 nan 0.000 0.462 3124 V N 4.833 124.819 119.914 0.121 0.000 2.350 3124 V HA 0.392 4.511 4.120 -0.001 0.000 0.285 3124 V C 0.104 176.266 176.094 0.112 0.000 1.014 3124 V CA -0.515 61.822 62.300 0.063 0.000 0.831 3124 V CB 1.411 33.197 31.823 -0.062 0.000 1.000 3124 V HN 0.846 nan 8.190 nan 0.000 0.433 3125 T N 4.811 119.411 114.554 0.077 0.000 2.767 3125 T HA 0.529 4.879 4.350 -0.001 0.000 0.284 3125 T C -0.193 174.604 174.700 0.161 0.000 0.973 3125 T CA -0.305 61.873 62.100 0.129 0.000 0.996 3125 T CB 1.413 70.328 68.868 0.078 0.000 0.927 3125 T HN 0.338 nan 8.240 nan 0.000 0.456 3126 V N 3.330 123.352 119.914 0.179 0.000 2.350 3126 V HA 0.764 4.884 4.120 -0.001 0.000 0.285 3126 V C 0.005 176.201 176.094 0.170 0.000 1.014 3126 V CA -0.502 61.889 62.300 0.151 0.000 0.831 3126 V CB 1.227 33.112 31.823 0.104 0.000 1.000 3126 V HN 0.923 nan 8.190 nan 0.000 0.433 3127 S N 2.538 118.340 115.700 0.170 0.000 2.552 3127 S HA 0.345 4.814 4.470 -0.001 0.000 0.272 3127 S C 0.913 175.492 174.600 -0.034 0.000 1.150 3127 S CA 0.153 58.398 58.200 0.076 0.000 0.849 3127 S CB 2.113 65.386 63.200 0.122 0.000 1.113 3127 S HN 0.977 nan 8.310 nan 0.000 0.458 3128 S N 2.158 117.795 115.700 -0.104 0.000 2.481 3128 S HA 0.265 4.735 4.470 -0.001 0.000 0.231 3128 S C 0.968 175.434 174.600 -0.224 0.000 0.996 3128 S CA 0.435 58.562 58.200 -0.122 0.000 0.942 3128 S CB -0.548 62.591 63.200 -0.100 0.000 0.768 3128 S HN 1.203 nan 8.310 nan 0.000 0.520 3129 A N 1.392 123.936 122.820 -0.461 0.000 2.386 3129 A HA 0.601 4.920 4.320 -0.001 0.000 0.248 3129 A C 0.423 177.660 177.584 -0.579 0.000 1.082 3129 A CA -0.345 51.272 52.037 -0.701 0.000 0.789 3129 A CB 0.292 18.524 19.000 -1.280 0.000 1.025 3129 A HN 0.354 nan 8.150 nan 0.000 0.490 3130 S N -0.078 115.456 115.700 -0.277 0.000 2.608 3130 S HA 0.477 4.946 4.470 -0.001 0.000 0.291 3130 S C 0.270 175.016 174.600 0.243 0.000 1.146 3130 S CA -0.458 57.749 58.200 0.011 0.000 1.043 3130 S CB 1.127 64.339 63.200 0.020 0.000 1.037 3130 S HN 0.783 nan 8.310 nan 0.000 0.520 3131 T N 3.717 118.489 114.554 0.364 0.000 2.933 3131 T HA 0.203 4.553 4.350 -0.001 0.000 0.306 3131 T C 0.016 174.898 174.700 0.303 0.000 1.045 3131 T CA 0.320 62.664 62.100 0.407 0.000 1.143 3131 T CB -0.396 68.615 68.868 0.237 0.000 1.003 3131 T HN 0.667 nan 8.240 nan 0.000 0.540 3132 K N 0.696 121.312 120.400 0.360 0.000 2.572 3132 K HA 0.619 4.939 4.320 -0.001 0.000 0.263 3132 K C -0.287 176.459 176.600 0.242 0.000 0.932 3132 K CA -1.262 55.174 56.287 0.248 0.000 0.838 3132 K CB 1.118 33.722 32.500 0.174 0.000 1.366 3132 K HN 0.573 nan 8.250 nan 0.000 0.425 3133 G N 1.924 110.829 108.800 0.175 0.000 2.539 3133 G HA2 0.456 4.416 3.960 -0.001 0.000 0.258 3133 G HA3 0.456 4.416 3.960 -0.001 0.000 0.258 3133 G C -2.337 172.564 174.900 0.002 0.000 1.202 3133 G CA -1.346 43.808 45.100 0.090 0.000 0.851 3133 G HN 0.506 nan 8.290 nan 0.000 0.556 3134 P HA 0.220 nan 4.420 nan 0.000 0.277 3134 P C -0.300 176.941 177.300 -0.098 0.000 1.240 3134 P CA -0.338 62.739 63.100 -0.040 0.000 0.798 3134 P CB 1.343 32.954 31.700 -0.148 0.000 0.979 3135 S N 0.604 116.228 115.700 -0.128 0.000 2.537 3135 S HA 0.331 4.800 4.470 -0.001 0.000 0.275 3135 S C 0.024 174.283 174.600 -0.568 0.000 1.272 3135 S CA -0.509 57.469 58.200 -0.371 0.000 1.050 3135 S CB 0.453 63.418 63.200 -0.392 0.000 0.961 3135 S HN 0.205 nan 8.310 nan 0.000 0.496 3136 V N 4.701 124.222 119.914 -0.655 0.000 2.378 3136 V HA 0.513 4.633 4.120 -0.001 0.000 0.288 3136 V C -1.101 174.665 176.094 -0.547 0.000 1.016 3136 V CA -0.549 61.465 62.300 -0.477 0.000 0.840 3136 V CB 0.549 32.220 31.823 -0.253 0.000 0.994 3136 V HN 0.714 nan 8.190 nan 0.000 0.431 3137 F N 6.093 126.061 119.950 0.030 0.000 2.508 3137 F HA 0.657 5.184 4.527 -0.001 0.000 0.325 3137 F C -2.157 173.676 175.800 0.055 0.000 1.090 3137 F CA -2.954 55.069 58.000 0.039 0.000 0.945 3137 F CB 1.960 40.985 39.000 0.041 0.000 1.156 3137 F HN 0.274 nan 8.300 nan 0.000 0.463 3138 P HA 0.242 nan 4.420 nan 0.000 0.279 3138 P C -0.902 176.507 177.300 0.181 0.000 1.239 3138 P CA -0.169 63.046 63.100 0.192 0.000 0.789 3138 P CB 1.285 33.081 31.700 0.160 0.000 0.933 3139 L N 2.233 123.564 121.223 0.180 0.000 2.321 3139 L HA 0.445 4.785 4.340 -0.001 0.000 0.272 3139 L C 0.817 177.757 176.870 0.115 0.000 1.050 3139 L CA -0.821 54.102 54.840 0.138 0.000 0.893 3139 L CB 0.674 42.821 42.059 0.147 0.000 1.272 3139 L HN 0.366 nan 8.230 nan 0.000 0.435 3140 A N 5.087 127.963 122.820 0.093 0.000 2.425 3140 A HA 0.561 4.881 4.320 -0.001 0.000 0.249 3140 A C -2.089 175.526 177.584 0.051 0.000 1.084 3140 A CA -0.993 51.091 52.037 0.079 0.000 0.781 3140 A CB -0.244 18.799 19.000 0.072 0.000 1.019 3140 A HN 0.386 nan 8.150 nan 0.000 0.490 3141 P HA 0.221 nan 4.420 nan 0.000 0.271 3141 P C -0.133 177.179 177.300 0.020 0.000 1.218 3141 P CA 0.079 63.187 63.100 0.014 0.000 0.780 3141 P CB 1.130 32.831 31.700 0.000 0.000 0.901 3142 S N 0.397 116.105 115.700 0.013 0.000 2.721 3142 S HA 0.488 4.958 4.470 -0.001 0.000 0.296 3142 S C 0.447 175.053 174.600 0.011 0.000 1.093 3142 S CA -0.465 57.743 58.200 0.014 0.000 0.959 3142 S CB 0.558 63.765 63.200 0.012 0.000 1.301 3142 S HN 0.678 nan 8.310 nan 0.000 0.550 3147 S N 0.601 116.300 115.700 -0.002 0.000 2.596 3147 S HA 0.732 5.202 4.470 -0.001 0.000 0.260 3147 S C 1.369 175.968 174.600 -0.003 0.000 1.336 3147 S CA 1.718 59.917 58.200 -0.001 0.000 0.993 3147 S CB 0.129 63.329 63.200 0.001 0.000 0.923 3147 S HN 2.274 nan 8.310 nan 0.000 0.567 3148 G N 1.540 110.339 108.800 -0.001 0.000 2.508 3148 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.220 3148 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.220 3148 G C 0.555 175.453 174.900 -0.002 0.000 1.287 3148 G CA 0.101 45.200 45.100 -0.002 0.000 0.916 3148 G HN 1.491 nan 8.290 nan 0.000 0.574 3149 G N -0.761 108.036 108.800 -0.004 0.000 3.088 3149 G HA2 0.474 4.433 3.960 -0.001 0.000 0.217 3149 G HA3 0.474 4.433 3.960 -0.001 0.000 0.217 3149 G C 0.690 175.585 174.900 -0.009 0.000 1.159 3149 G CA 1.864 46.962 45.100 -0.004 0.000 0.760 3149 G HN 1.436 nan 8.290 nan 0.000 0.550 3150 T N 0.056 114.601 114.554 -0.014 0.000 2.829 3150 T HA 0.685 5.034 4.350 -0.001 0.000 0.280 3150 T C -0.469 174.211 174.700 -0.032 0.000 0.999 3150 T CA -0.192 61.892 62.100 -0.027 0.000 0.983 3150 T CB 1.481 70.333 68.868 -0.028 0.000 0.968 3150 T HN 0.281 nan 8.240 nan 0.000 0.446 3151 A N 2.907 125.695 122.820 -0.053 0.000 2.356 3151 A HA 0.926 5.246 4.320 -0.001 0.000 0.323 3151 A C -0.230 177.296 177.584 -0.097 0.000 1.119 3151 A CA -0.723 51.278 52.037 -0.060 0.000 0.790 3151 A CB 1.305 20.272 19.000 -0.055 0.000 1.273 3151 A HN 1.235 nan 8.150 nan 0.000 0.452 3152 A N 1.006 123.781 122.820 -0.075 0.000 2.330 3152 A HA 0.805 5.125 4.320 -0.001 0.000 0.327 3152 A C -0.623 176.909 177.584 -0.085 0.000 1.155 3152 A CA -0.406 51.580 52.037 -0.085 0.000 0.803 3152 A CB 0.472 19.456 19.000 -0.028 0.000 1.208 3152 A HN 1.984 nan 8.150 nan 0.000 0.477 3153 L N -0.458 120.685 121.223 -0.134 0.000 2.491 3153 L HA 1.087 5.426 4.340 -0.001 0.000 0.254 3153 L C -0.006 176.842 176.870 -0.037 0.000 1.048 3153 L CA 0.019 54.813 54.840 -0.076 0.000 0.855 3153 L CB 1.359 43.346 42.059 -0.120 0.000 1.466 3153 L HN 1.404 nan 8.230 nan 0.000 0.409 3154 G N -1.436 107.462 108.800 0.162 0.000 2.427 3154 G HA2 0.538 4.498 3.960 -0.001 0.000 0.306 3154 G HA3 0.538 4.498 3.960 -0.001 0.000 0.306 3154 G C -2.025 173.155 174.900 0.466 0.000 1.280 3154 G CA -0.231 45.117 45.100 0.412 0.000 0.837 3154 G HN 0.818 nan 8.290 nan 0.000 0.482 3155 c N -0.374 118.474 118.600 0.415 0.000 2.547 3155 c HA 0.704 5.274 4.570 -0.001 0.000 0.313 3155 c C -0.393 173.814 174.090 0.196 0.000 1.191 3155 c CA -0.564 55.894 56.329 0.215 0.000 1.474 3155 c CB 0.705 43.230 42.510 0.026 0.000 2.081 3155 c HN 0.807 nan 8.230 nan 0.000 0.476 3156 L N 4.670 126.007 121.223 0.192 0.000 2.264 3156 L HA 0.669 5.009 4.340 -0.001 0.000 0.289 3156 L C -0.567 176.394 176.870 0.152 0.000 1.044 3156 L CA 0.309 55.272 54.840 0.204 0.000 0.807 3156 L CB 0.946 43.164 42.059 0.265 0.000 1.192 3156 L HN 0.507 nan 8.230 nan 0.000 0.425 3157 V N 6.035 126.032 119.914 0.138 0.000 2.293 3157 V HA 0.451 4.571 4.120 -0.001 0.000 0.275 3157 V C 0.047 176.269 176.094 0.214 0.000 1.021 3157 V CA -0.596 61.754 62.300 0.085 0.000 0.815 3157 V CB 0.671 32.511 31.823 0.027 0.000 1.025 3157 V HN 0.770 nan 8.190 nan 0.000 0.448 3158 K N 2.781 123.286 120.400 0.175 0.000 2.316 3158 K HA 0.477 4.797 4.320 -0.001 0.000 0.251 3158 K C -0.763 175.954 176.600 0.195 0.000 0.934 3158 K CA -0.563 55.856 56.287 0.221 0.000 0.802 3158 K CB 1.260 33.925 32.500 0.276 0.000 1.171 3158 K HN 0.587 nan 8.250 nan 0.000 0.426 3159 D N 2.052 122.533 120.400 0.134 0.000 2.718 3159 D HA -0.207 4.433 4.640 -0.001 0.000 0.242 3159 D C -1.209 175.163 176.300 0.120 0.000 1.123 3159 D CA 1.186 55.233 54.000 0.078 0.000 0.690 3159 D CB -1.458 39.396 40.800 0.090 0.000 1.059 3159 D HN 0.494 nan 8.370 nan 0.000 0.429 3160 Y N -1.409 118.925 120.300 0.057 0.000 2.587 3160 Y HA 0.806 5.356 4.550 -0.001 0.000 0.337 3160 Y C -0.829 175.215 175.900 0.241 0.000 1.065 3160 Y CA -1.721 56.371 58.100 -0.013 0.000 1.126 3160 Y CB 1.605 39.862 38.460 -0.338 0.000 1.279 3160 Y HN -0.034 nan 8.280 nan 0.000 0.489 3161 F N 3.397 123.482 119.950 0.225 0.000 2.635 3161 F HA 0.678 5.205 4.527 -0.000 0.000 0.314 3161 F C -3.120 172.937 175.800 0.427 0.000 1.119 3161 F CA -2.104 56.089 58.000 0.320 0.000 1.000 3161 F CB 2.324 41.439 39.000 0.192 0.000 1.278 3161 F HN 0.445 nan 8.300 nan 0.000 0.446 3162 P HA 0.257 nan 4.420 nan 0.000 0.321 3162 P C -0.958 176.295 177.300 -0.079 0.000 1.304 3162 P CA -0.235 62.409 63.100 -0.759 0.000 0.759 3162 P CB 1.003 32.071 31.700 -1.053 0.000 1.385 3163 E N 0.159 120.139 120.200 -0.366 0.000 2.408 3163 E HA 0.175 4.524 4.350 -0.001 0.000 0.259 3163 E C -1.765 174.776 176.600 -0.100 0.000 1.110 3163 E CA -0.807 55.466 56.400 -0.211 0.000 0.929 3163 E CB -0.500 28.958 29.700 -0.403 0.000 0.971 3163 E HN 0.419 nan 8.360 nan 0.000 0.438 3164 P HA 0.313 nan 4.420 nan 0.000 0.285 3164 P C -0.904 176.413 177.300 0.027 0.000 1.285 3164 P CA -0.615 62.478 63.100 -0.012 0.000 0.854 3164 P CB 1.356 33.035 31.700 -0.034 0.000 1.180 3165 V N -0.278 119.594 119.914 -0.070 0.000 2.769 3165 V HA 0.503 4.623 4.120 -0.001 0.000 0.312 3165 V C -0.532 175.495 176.094 -0.111 0.000 1.061 3165 V CA -0.304 61.891 62.300 -0.176 0.000 0.931 3165 V CB 2.139 33.596 31.823 -0.610 0.000 1.010 3165 V HN 0.621 nan 8.190 nan 0.000 0.433 3166 T N 4.714 119.209 114.554 -0.099 0.000 2.823 3166 T HA 0.670 5.019 4.350 -0.001 0.000 0.279 3166 T C -0.904 173.742 174.700 -0.091 0.000 0.998 3166 T CA -0.302 61.755 62.100 -0.071 0.000 0.994 3166 T CB 1.495 70.331 68.868 -0.054 0.000 0.960 3166 T HN 0.485 nan 8.240 nan 0.000 0.448 3167 V N 3.315 123.187 119.914 -0.070 0.000 2.588 3167 V HA 0.761 4.881 4.120 -0.001 0.000 0.304 3167 V C -0.041 176.005 176.094 -0.081 0.000 1.042 3167 V CA -0.808 61.426 62.300 -0.110 0.000 0.877 3167 V CB 1.811 33.581 31.823 -0.088 0.000 0.996 3167 V HN 1.056 nan 8.190 nan 0.000 0.425 3168 S N 2.660 118.268 115.700 -0.152 0.000 2.671 3168 S HA 0.835 5.304 4.470 -0.001 0.000 0.299 3168 S C -1.710 172.762 174.600 -0.213 0.000 1.116 3168 S CA -0.802 57.359 58.200 -0.065 0.000 0.912 3168 S CB 1.954 65.145 63.200 -0.016 0.000 1.130 3168 S HN 0.521 nan 8.310 nan 0.000 0.501 3169 W N 0.630 121.940 121.300 0.016 0.000 2.702 3169 W HA 0.543 5.202 4.660 -0.001 0.000 0.331 3169 W C -0.204 176.340 176.519 0.041 0.000 1.049 3169 W CA -0.232 57.137 57.345 0.040 0.000 1.230 3169 W CB 0.938 30.430 29.460 0.054 0.000 1.408 3169 W HN 0.838 nan 8.180 nan 0.000 0.492 3170 N N 1.715 120.571 118.700 0.259 0.000 2.716 3170 N HA -0.241 4.499 4.740 -0.001 0.000 0.250 3170 N C 0.157 175.717 175.510 0.084 0.000 1.033 3170 N CA 1.658 54.801 53.050 0.155 0.000 0.727 3170 N CB -1.678 36.912 38.487 0.171 0.000 0.950 3170 N HN 0.522 nan 8.380 nan 0.000 0.541 3171 S N -2.769 112.958 115.700 0.045 0.000 3.587 3171 S HA -0.140 4.330 4.470 -0.001 0.000 0.337 3171 S C 1.338 175.956 174.600 0.031 0.000 1.119 3171 S CA 1.784 59.995 58.200 0.018 0.000 0.976 3171 S CB -1.534 61.671 63.200 0.008 0.000 0.922 3171 S HN 1.646 nan 8.310 nan 0.000 0.503 3172 G N -0.619 108.215 108.800 0.057 0.000 2.175 3172 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.244 3172 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.244 3172 G C 0.770 175.708 174.900 0.062 0.000 0.982 3172 G CA 0.821 45.956 45.100 0.057 0.000 0.641 3172 G HN 1.682 nan 8.290 nan 0.000 0.527 3173 A N -0.998 121.864 122.820 0.070 0.000 2.119 3173 A HA 0.614 4.934 4.320 -0.001 0.000 0.216 3173 A C 1.018 178.647 177.584 0.075 0.000 1.152 3173 A CA 1.587 53.659 52.037 0.060 0.000 0.708 3173 A CB 0.123 19.151 19.000 0.048 0.000 0.805 3173 A HN 1.278 nan 8.150 nan 0.000 0.460 3174 L N 0.527 121.821 121.223 0.120 0.000 2.319 3174 L HA 0.526 4.866 4.340 -0.001 0.000 0.281 3174 L C 0.689 177.618 176.870 0.098 0.000 1.005 3174 L CA 0.792 55.703 54.840 0.117 0.000 0.828 3174 L CB 1.662 43.834 42.059 0.189 0.000 1.227 3174 L HN 0.241 nan 8.230 nan 0.000 0.415 3175 T N -1.142 113.429 114.554 0.029 0.000 3.010 3175 T HA 0.160 4.510 4.350 -0.001 0.000 0.253 3175 T C 0.740 175.399 174.700 -0.068 0.000 0.939 3175 T CA 0.314 62.414 62.100 0.000 0.000 0.910 3175 T CB -0.110 68.763 68.868 0.010 0.000 1.226 3175 T HN 0.445 nan 8.240 nan 0.000 0.508 3176 S N 1.228 116.888 115.700 -0.067 0.000 2.498 3176 S HA 0.441 4.911 4.470 -0.001 0.000 0.281 3176 S C 1.575 176.078 174.600 -0.160 0.000 1.265 3176 S CA 0.831 58.974 58.200 -0.095 0.000 1.071 3176 S CB -0.547 62.616 63.200 -0.060 0.000 0.894 3176 S HN 1.403 nan 8.310 nan 0.000 0.491 3177 G N 3.145 111.816 108.800 -0.215 0.000 2.143 3177 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.249 3177 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.249 3177 G C 0.055 174.692 174.900 -0.438 0.000 0.981 3177 G CA 0.087 45.011 45.100 -0.294 0.000 0.665 3177 G HN 0.921 nan 8.290 nan 0.000 0.528 3178 V N 2.361 122.024 119.914 -0.418 0.000 2.498 3178 V HA 0.497 4.616 4.120 -0.001 0.000 0.279 3178 V C 0.198 175.984 176.094 -0.513 0.000 1.048 3178 V CA -0.505 61.566 62.300 -0.381 0.000 0.967 3178 V CB 1.309 33.028 31.823 -0.173 0.000 0.988 3178 V HN 0.356 nan 8.190 nan 0.000 0.473 3179 H N 2.321 121.310 119.070 -0.135 0.000 2.800 3179 H HA 0.364 4.920 4.556 -0.001 0.000 0.322 3179 H C -0.430 174.757 175.328 -0.236 0.000 0.979 3179 H CA -0.441 55.449 56.048 -0.264 0.000 1.277 3179 H CB 1.798 31.294 29.762 -0.443 0.000 1.484 3179 H HN 0.530 nan 8.280 nan 0.000 0.512 3180 T N 5.105 119.626 114.554 -0.056 0.000 2.753 3180 T HA 0.254 4.604 4.350 -0.001 0.000 0.297 3180 T C 0.430 175.114 174.700 -0.026 0.000 0.981 3180 T CA -0.483 61.644 62.100 0.046 0.000 0.956 3180 T CB -0.082 68.848 68.868 0.103 0.000 0.936 3180 T HN 0.184 nan 8.240 nan 0.000 0.463 3181 F N 4.019 124.050 119.950 0.135 0.000 2.459 3181 F HA 0.317 4.844 4.527 -0.001 0.000 0.346 3181 F C -1.525 174.339 175.800 0.105 0.000 1.128 3181 F CA -2.098 55.967 58.000 0.108 0.000 1.268 3181 F CB 0.022 39.081 39.000 0.099 0.000 1.161 3181 F HN 0.345 nan 8.300 nan 0.000 0.583 3182 P HA 0.103 nan 4.420 nan 0.000 0.266 3182 P C -0.874 176.564 177.300 0.229 0.000 1.195 3182 P CA -0.221 62.999 63.100 0.201 0.000 0.768 3182 P CB 0.420 32.220 31.700 0.167 0.000 0.838 3183 A N 2.662 125.610 122.820 0.212 0.000 2.386 3183 A HA 0.450 4.770 4.320 -0.001 0.000 0.248 3183 A C 0.238 177.959 177.584 0.229 0.000 1.082 3183 A CA -0.231 51.955 52.037 0.247 0.000 0.789 3183 A CB -0.095 19.073 19.000 0.279 0.000 1.025 3183 A HN 0.470 nan 8.150 nan 0.000 0.490 3184 V N 0.173 120.207 119.914 0.201 0.000 2.769 3184 V HA 0.736 4.856 4.120 -0.001 0.000 0.312 3184 V C -0.327 175.829 176.094 0.104 0.000 1.058 3184 V CA -1.059 61.326 62.300 0.141 0.000 0.952 3184 V CB 1.410 33.276 31.823 0.072 0.000 1.019 3184 V HN 0.878 nan 8.190 nan 0.000 0.445 3185 L N 3.368 124.592 121.223 0.001 0.000 2.260 3185 L HA 0.493 4.833 4.340 -0.001 0.000 0.289 3185 L C 0.324 177.101 176.870 -0.156 0.000 1.057 3185 L CA 0.426 55.127 54.840 -0.232 0.000 0.811 3185 L CB 0.804 42.708 42.059 -0.259 0.000 1.184 3185 L HN 0.900 nan 8.230 nan 0.000 0.429 3186 Q N 1.898 121.592 119.800 -0.178 0.000 2.317 3186 Q HA 0.196 4.535 4.340 -0.001 0.000 0.229 3186 Q C 1.236 177.168 176.000 -0.113 0.000 0.984 3186 Q CA 0.317 56.054 55.803 -0.108 0.000 0.911 3186 Q CB 0.881 29.567 28.738 -0.085 0.000 1.217 3186 Q HN 0.825 nan 8.270 nan 0.000 0.501 3187 S N -0.633 115.022 115.700 -0.076 0.000 2.500 3187 S HA -0.159 4.310 4.470 -0.001 0.000 0.239 3187 S C 1.615 176.168 174.600 -0.078 0.000 0.989 3187 S CA 1.130 59.289 58.200 -0.068 0.000 0.951 3187 S CB -0.285 62.887 63.200 -0.047 0.000 0.759 3187 S HN 0.652 nan 8.310 nan 0.000 0.523 3188 S N 0.418 116.066 115.700 -0.086 0.000 2.562 3188 S HA 0.422 4.891 4.470 -0.001 0.000 0.221 3188 S C 1.654 176.177 174.600 -0.130 0.000 0.975 3188 S CA 0.395 58.541 58.200 -0.089 0.000 0.918 3188 S CB -0.586 62.572 63.200 -0.070 0.000 0.772 3188 S HN 1.361 nan 8.310 nan 0.000 0.531 3189 G N 0.592 109.291 108.800 -0.167 0.000 2.176 3189 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.253 3189 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.253 3189 G C -0.137 174.595 174.900 -0.279 0.000 0.979 3189 G CA 0.265 45.230 45.100 -0.226 0.000 0.641 3189 G HN 0.530 nan 8.290 nan 0.000 0.530 3190 L N -0.341 120.740 121.223 -0.237 0.000 2.334 3190 L HA 0.703 5.042 4.340 -0.001 0.000 0.272 3190 L C 0.485 177.155 176.870 -0.334 0.000 1.020 3190 L CA -1.561 53.159 54.840 -0.199 0.000 0.812 3190 L CB 1.044 43.052 42.059 -0.084 0.000 1.264 3190 L HN 0.065 nan 8.230 nan 0.000 0.439 3191 Y N 0.219 120.308 120.300 -0.352 0.000 2.316 3191 Y HA 0.456 5.006 4.550 -0.001 0.000 0.324 3191 Y C 0.570 176.176 175.900 -0.489 0.000 1.267 3191 Y CA 0.017 57.802 58.100 -0.524 0.000 1.311 3191 Y CB 1.707 39.623 38.460 -0.906 0.000 1.267 3191 Y HN 0.469 nan 8.280 nan 0.000 0.516 3192 S N 1.967 117.663 115.700 -0.006 0.000 2.543 3192 S HA 0.770 5.240 4.470 -0.001 0.000 0.271 3192 S C -1.872 172.874 174.600 0.243 0.000 1.148 3192 S CA -0.677 57.615 58.200 0.152 0.000 0.914 3192 S CB 0.474 63.732 63.200 0.097 0.000 1.096 3192 S HN 0.589 nan 8.310 nan 0.000 0.471 3193 L N 1.107 122.512 121.223 0.303 0.000 2.479 3193 L HA 0.934 5.273 4.340 -0.001 0.000 0.255 3193 L C -0.652 176.356 176.870 0.230 0.000 1.026 3193 L CA -0.547 54.449 54.840 0.261 0.000 0.842 3193 L CB 1.507 43.743 42.059 0.296 0.000 1.444 3193 L HN 0.416 nan 8.230 nan 0.000 0.409 3194 S N 0.052 115.906 115.700 0.257 0.000 2.532 3194 S HA 0.785 5.255 4.470 -0.001 0.000 0.301 3194 S C -0.844 174.009 174.600 0.422 0.000 1.083 3194 S CA -0.586 57.785 58.200 0.285 0.000 1.025 3194 S CB 1.648 64.968 63.200 0.200 0.000 1.056 3194 S HN 0.816 nan 8.310 nan 0.000 0.494 3195 S N 2.021 117.947 115.700 0.376 0.000 2.552 3195 S HA 0.728 5.197 4.470 -0.001 0.000 0.314 3195 S C -0.542 174.350 174.600 0.487 0.000 1.099 3195 S CA -0.611 57.848 58.200 0.432 0.000 1.070 3195 S CB 0.312 63.760 63.200 0.413 0.000 0.998 3195 S HN 0.689 nan 8.310 nan 0.000 0.474 3196 V N 2.597 122.724 119.914 0.354 0.000 3.113 3196 V HA 1.016 5.135 4.120 -0.001 0.000 0.316 3196 V C -0.625 175.395 176.094 -0.123 0.000 1.125 3196 V CA -0.705 61.694 62.300 0.166 0.000 1.026 3196 V CB 1.567 33.523 31.823 0.222 0.000 1.080 3196 V HN 0.756 nan 8.190 nan 0.000 0.444 3197 V N 1.665 121.380 119.914 -0.333 0.000 2.969 3197 V HA 0.751 4.871 4.120 -0.001 0.000 0.304 3197 V C -0.294 175.582 176.094 -0.362 0.000 1.192 3197 V CA 0.511 62.528 62.300 -0.471 0.000 0.962 3197 V CB 2.583 33.880 31.823 -0.875 0.000 1.045 3197 V HN 1.509 nan 8.190 nan 0.000 0.428 3198 T N 3.744 118.138 114.554 -0.265 0.000 2.767 3198 T HA 0.799 5.149 4.350 -0.001 0.000 0.284 3198 T C -0.394 174.175 174.700 -0.219 0.000 0.973 3198 T CA -0.246 61.735 62.100 -0.198 0.000 0.996 3198 T CB 1.179 69.987 68.868 -0.099 0.000 0.927 3198 T HN 1.574 nan 8.240 nan 0.000 0.456 3199 V N -0.365 119.415 119.914 -0.223 0.000 3.040 3199 V HA 0.785 4.905 4.120 -0.001 0.000 0.312 3199 V C -3.141 172.900 176.094 -0.088 0.000 1.115 3199 V CA -3.463 58.731 62.300 -0.177 0.000 0.998 3199 V CB 1.513 33.148 31.823 -0.313 0.000 1.042 3199 V HN 0.589 nan 8.190 nan 0.000 0.433 3200 P HA 0.127 nan 4.420 nan 0.000 0.262 3200 P C 0.980 178.284 177.300 0.006 0.000 1.182 3200 P CA 0.633 63.731 63.100 -0.004 0.000 0.761 3200 P CB 0.778 32.488 31.700 0.018 0.000 0.795 3201 S N 1.311 117.011 115.700 0.001 0.000 2.423 3201 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 3201 S C 1.751 176.367 174.600 0.027 0.000 1.014 3201 S CA 1.158 59.363 58.200 0.009 0.000 0.965 3201 S CB -1.141 62.060 63.200 0.002 0.000 0.785 3201 S HN 0.513 nan 8.310 nan 0.000 0.495 3202 S N 1.716 117.432 115.700 0.026 0.000 2.507 3202 S HA -0.027 4.443 4.470 -0.001 0.000 0.235 3202 S C 1.765 176.392 174.600 0.044 0.000 0.988 3202 S CA 0.930 59.147 58.200 0.029 0.000 0.944 3202 S CB -0.613 62.599 63.200 0.021 0.000 0.762 3202 S HN 0.631 nan 8.310 nan 0.000 0.526 3203 S N 0.572 116.312 115.700 0.067 0.000 2.528 3203 S HA 0.284 4.753 4.470 -0.001 0.000 0.219 3203 S C 0.522 175.206 174.600 0.140 0.000 0.985 3203 S CA -0.623 57.637 58.200 0.101 0.000 0.914 3203 S CB -0.609 62.682 63.200 0.153 0.000 0.776 3203 S HN 0.546 nan 8.310 nan 0.000 0.526 3204 L N 1.567 122.870 121.223 0.133 0.000 2.416 3204 L HA 0.458 4.798 4.340 -0.001 0.000 0.272 3204 L C 1.706 178.625 176.870 0.082 0.000 1.161 3204 L CA 0.454 55.378 54.840 0.139 0.000 0.845 3204 L CB 0.475 42.595 42.059 0.102 0.000 1.119 3204 L HN 0.458 nan 8.230 nan 0.000 0.464 3205 G N 1.520 110.363 108.800 0.072 0.000 2.284 3205 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.230 3205 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.230 3205 G C 0.895 175.807 174.900 0.020 0.000 1.021 3205 G CA 0.674 45.799 45.100 0.041 0.000 0.619 3205 G HN 0.616 nan 8.290 nan 0.000 0.510 3206 T N -0.647 113.916 114.554 0.015 0.000 3.046 3206 T HA 0.317 4.667 4.350 -0.001 0.000 0.242 3206 T C 0.944 175.613 174.700 -0.051 0.000 1.018 3206 T CA 1.820 63.914 62.100 -0.010 0.000 1.131 3206 T CB 0.042 68.909 68.868 -0.002 0.000 0.904 3206 T HN 0.464 nan 8.240 nan 0.000 0.459 3207 Q N 2.604 122.353 119.800 -0.086 0.000 2.257 3207 Q HA 0.418 4.758 4.340 -0.001 0.000 0.255 3207 Q C -0.470 175.284 176.000 -0.410 0.000 0.920 3207 Q CA -0.407 55.241 55.803 -0.258 0.000 0.927 3207 Q CB 1.326 29.869 28.738 -0.325 0.000 1.229 3207 Q HN 0.406 nan 8.270 nan 0.000 0.433 3208 T N 1.523 115.848 114.554 -0.381 0.000 2.845 3208 T HA 0.518 4.868 4.350 -0.001 0.000 0.288 3208 T C -0.806 173.638 174.700 -0.428 0.000 0.980 3208 T CA -0.372 61.564 62.100 -0.273 0.000 1.071 3208 T CB 0.384 69.192 68.868 -0.101 0.000 0.941 3208 T HN 0.445 nan 8.240 nan 0.000 0.487 3209 Y N 2.285 122.660 120.300 0.125 0.000 2.328 3209 Y HA 0.606 5.155 4.550 -0.001 0.000 0.333 3209 Y C 0.033 176.105 175.900 0.287 0.000 0.958 3209 Y CA -1.383 56.853 58.100 0.228 0.000 1.167 3209 Y CB 1.277 39.863 38.460 0.210 0.000 1.151 3209 Y HN 0.600 nan 8.280 nan 0.000 0.470 3210 I N 3.869 124.671 120.570 0.386 0.000 2.465 3210 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 3210 I C -0.506 175.568 176.117 -0.072 0.000 1.014 3210 I CA -0.986 60.404 61.300 0.150 0.000 1.093 3210 I CB 1.434 39.465 38.000 0.052 0.000 1.267 3210 I HN 0.660 nan 8.210 nan 0.000 0.431 3211 c N 3.244 121.549 118.600 -0.493 0.000 2.330 3211 c HA 0.588 5.157 4.570 -0.001 0.000 0.344 3211 c C -0.233 173.549 174.090 -0.514 0.000 1.273 3211 c CA -0.749 54.956 56.329 -1.039 0.000 1.879 3211 c CB -0.464 41.111 42.510 -1.558 0.000 2.376 3211 c HN 0.822 nan 8.230 nan 0.000 0.534 3212 N N 2.225 120.661 118.700 -0.440 0.000 2.444 3212 N HA 0.585 5.325 4.740 -0.001 0.000 0.262 3212 N C -1.107 174.259 175.510 -0.240 0.000 0.974 3212 N CA -0.507 52.391 53.050 -0.253 0.000 0.933 3212 N CB 1.798 40.188 38.487 -0.162 0.000 1.137 3212 N HN 0.637 nan 8.380 nan 0.000 0.498 3213 V N 2.032 121.827 119.914 -0.197 0.000 2.409 3213 V HA 0.383 4.503 4.120 -0.001 0.000 0.291 3213 V C -0.446 175.570 176.094 -0.129 0.000 1.020 3213 V CA -0.810 61.383 62.300 -0.178 0.000 0.848 3213 V CB 1.253 32.959 31.823 -0.195 0.000 0.990 3213 V HN 0.695 nan 8.190 nan 0.000 0.430 3214 N N 2.202 120.835 118.700 -0.111 0.000 2.372 3214 N HA 0.356 5.096 4.740 -0.001 0.000 0.285 3214 N C -0.860 174.627 175.510 -0.038 0.000 1.008 3214 N CA -0.510 52.498 53.050 -0.071 0.000 0.880 3214 N CB 1.040 39.486 38.487 -0.067 0.000 1.239 3214 N HN 0.824 nan 8.380 nan 0.000 0.484 3215 H N 3.671 122.656 119.070 -0.141 0.000 2.786 3215 H HA 0.169 4.725 4.556 -0.001 0.000 0.284 3215 H C 0.434 175.710 175.328 -0.087 0.000 1.104 3215 H CA -0.326 55.636 56.048 -0.144 0.000 1.339 3215 H CB 0.987 30.654 29.762 -0.158 0.000 1.427 3215 H HN 0.669 nan 8.280 nan 0.000 0.497 3216 K N 4.209 124.446 120.400 -0.271 0.000 2.063 3216 K HA -0.056 4.263 4.320 -0.001 0.000 0.208 3216 K C -1.017 175.403 176.600 -0.300 0.000 1.048 3216 K CA 1.108 57.258 56.287 -0.228 0.000 0.928 3216 K CB -0.420 31.983 32.500 -0.162 0.000 0.713 3216 K HN 0.416 nan 8.250 nan 0.000 0.442 3217 P HA -0.158 nan 4.420 nan 0.000 0.217 3217 P C 0.903 178.069 177.300 -0.222 0.000 1.151 3217 P CA 1.796 64.671 63.100 -0.375 0.000 0.849 3217 P CB 0.030 31.429 31.700 -0.501 0.000 0.787 3218 S N -3.133 112.433 115.700 -0.224 0.000 2.568 3218 S HA 0.186 4.655 4.470 -0.001 0.000 0.232 3218 S C 0.746 175.346 174.600 -0.001 0.000 0.975 3218 S CA -0.112 58.092 58.200 0.007 0.000 0.949 3218 S CB -1.049 62.269 63.200 0.197 0.000 0.829 3218 S HN 0.005 nan 8.310 nan 0.000 0.479 3219 N N 1.505 120.170 118.700 -0.058 0.000 2.727 3219 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 3219 N C -0.492 175.012 175.510 -0.010 0.000 1.048 3219 N CA 1.249 54.276 53.050 -0.038 0.000 0.714 3219 N CB -1.852 36.619 38.487 -0.027 0.000 0.959 3219 N HN 0.709 nan 8.380 nan 0.000 0.544 3220 T N -0.213 114.349 114.554 0.013 0.000 2.824 3220 T HA 0.535 4.885 4.350 -0.001 0.000 0.280 3220 T C -0.857 173.841 174.700 -0.004 0.000 0.995 3220 T CA -0.572 61.541 62.100 0.022 0.000 1.009 3220 T CB 1.023 69.928 68.868 0.061 0.000 0.955 3220 T HN 0.180 nan 8.240 nan 0.000 0.452 3221 K N 4.428 124.812 120.400 -0.026 0.000 2.541 3221 K HA 0.553 4.872 4.320 -0.001 0.000 0.250 3221 K C -1.725 174.840 176.600 -0.058 0.000 0.950 3221 K CA -0.594 55.665 56.287 -0.047 0.000 0.805 3221 K CB 1.760 34.234 32.500 -0.044 0.000 1.166 3221 K HN 0.538 nan 8.250 nan 0.000 0.430 3222 V N 3.528 123.392 119.914 -0.083 0.000 2.540 3222 V HA 0.418 4.538 4.120 -0.001 0.000 0.302 3222 V C -0.639 175.387 176.094 -0.112 0.000 1.035 3222 V CA -0.927 61.317 62.300 -0.094 0.000 0.873 3222 V CB 2.067 33.821 31.823 -0.114 0.000 0.992 3222 V HN 0.613 nan 8.190 nan 0.000 0.428 3223 D N 3.564 123.908 120.400 -0.094 0.000 2.344 3223 D HA 0.450 5.090 4.640 -0.001 0.000 0.239 3223 D C -0.587 175.661 176.300 -0.086 0.000 1.064 3223 D CA -0.577 53.363 54.000 -0.101 0.000 0.829 3223 D CB 2.621 43.379 40.800 -0.071 0.000 1.129 3223 D HN 0.317 nan 8.370 nan 0.000 0.506 3224 K N 1.827 122.162 120.400 -0.108 0.000 2.450 3224 K HA 0.192 4.512 4.320 -0.001 0.000 0.257 3224 K C -0.587 176.005 176.600 -0.013 0.000 0.953 3224 K CA -0.721 55.530 56.287 -0.061 0.000 0.844 3224 K CB 1.337 33.792 32.500 -0.074 0.000 1.103 3224 K HN 0.104 nan 8.250 nan 0.000 0.429 3225 K N 3.163 123.582 120.400 0.032 0.000 2.379 3225 K HA 0.224 4.543 4.320 -0.001 0.000 0.284 3225 K C -0.965 175.711 176.600 0.127 0.000 1.044 3225 K CA -0.428 55.910 56.287 0.085 0.000 0.974 3225 K CB 0.600 33.140 32.500 0.066 0.000 0.962 3225 K HN 0.330 nan 8.250 nan 0.000 0.474 3226 V N 4.994 125.034 119.914 0.209 0.000 2.334 3226 V HA 0.266 4.385 4.120 -0.001 0.000 0.281 3226 V C -0.316 175.904 176.094 0.210 0.000 1.016 3226 V CA -0.640 61.796 62.300 0.225 0.000 0.832 3226 V CB 1.114 33.130 31.823 0.322 0.000 0.999 3226 V HN 0.836 nan 8.190 nan 0.000 0.439 3227 E N 5.071 125.361 120.200 0.150 0.000 2.244 3227 E HA 0.461 4.811 4.350 -0.001 0.000 0.266 3227 E C -2.645 174.017 176.600 0.103 0.000 0.914 3227 E CA -2.258 54.218 56.400 0.127 0.000 0.794 3227 E CB 2.317 32.074 29.700 0.095 0.000 1.210 3227 E HN 0.415 nan 8.360 nan 0.000 0.414 3228 P HA -0.042 nan 4.420 nan 0.000 0.264 3228 P C -0.374 176.959 177.300 0.056 0.000 1.229 3228 P CA 0.427 63.568 63.100 0.068 0.000 0.780 3228 P CB 0.329 32.067 31.700 0.064 0.000 0.808 3229 K N 0.000 120.430 120.400 0.050 0.000 2.780 3229 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 3229 K CA 0.000 56.312 56.287 0.042 0.000 0.838 3229 K CB 0.000 32.521 32.500 0.035 0.000 1.064 3229 K HN 0.000 nan 8.250 nan 0.000 0.543