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 2ny4_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 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 0.000 176.431 176.600 -0.282 0.000 1.382 3001 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 3001 E CB 0.000 29.718 29.700 0.031 0.000 0.812 3002 V N 2.286 121.781 119.914 -0.697 0.000 2.435 3002 V HA 0.374 4.494 4.120 -0.001 0.000 0.290 3002 V C -0.938 174.923 176.094 -0.388 0.000 1.030 3002 V CA -0.378 61.589 62.300 -0.556 0.000 0.881 3002 V CB 1.644 33.019 31.823 -0.746 0.000 0.983 3002 V HN 0.487 nan 8.190 nan 0.000 0.445 3003 Q N 5.510 125.204 119.800 -0.177 0.000 2.257 3003 Q HA 0.594 4.933 4.340 -0.001 0.000 0.255 3003 Q C -0.997 174.977 176.000 -0.044 0.000 0.920 3003 Q CA 0.020 55.782 55.803 -0.068 0.000 0.927 3003 Q CB 1.618 30.336 28.738 -0.034 0.000 1.229 3003 Q HN 0.700 nan 8.270 nan 0.000 0.433 3004 L N 2.315 123.541 121.223 0.006 0.000 2.305 3004 L HA 0.622 4.962 4.340 -0.001 0.000 0.284 3004 L C -0.744 176.136 176.870 0.016 0.000 1.013 3004 L CA -1.033 53.807 54.840 0.000 0.000 0.819 3004 L CB 1.397 43.470 42.059 0.023 0.000 1.227 3004 L HN 0.224 nan 8.230 nan 0.000 0.417 3005 V N 3.042 122.948 119.914 -0.013 0.000 2.444 3005 V HA 0.338 4.457 4.120 -0.001 0.000 0.294 3005 V C -0.006 176.089 176.094 0.002 0.000 1.022 3005 V CA -0.703 61.600 62.300 0.006 0.000 0.850 3005 V CB 1.772 33.591 31.823 -0.006 0.000 0.992 3005 V HN 0.722 nan 8.190 nan 0.000 0.426 3006 E N 2.002 122.225 120.200 0.039 0.000 2.250 3006 E HA 0.517 4.866 4.350 -0.001 0.000 0.265 3006 E C 0.062 176.693 176.600 0.053 0.000 1.033 3006 E CA -0.513 55.927 56.400 0.066 0.000 0.888 3006 E CB 1.491 31.266 29.700 0.126 0.000 1.151 3006 E HN 0.773 nan 8.360 nan 0.000 0.412 3007 S N -0.103 115.635 115.700 0.064 0.000 2.634 3007 S HA 0.392 4.862 4.470 -0.001 0.000 0.261 3007 S C 0.584 175.204 174.600 0.033 0.000 1.271 3007 S CA -0.682 57.541 58.200 0.039 0.000 0.985 3007 S CB 0.866 64.090 63.200 0.040 0.000 0.968 3007 S HN 0.590 nan 8.310 nan 0.000 0.568 3008 G N -0.579 108.229 108.800 0.014 0.000 2.562 3008 G HA2 0.537 4.497 3.960 -0.001 0.000 0.275 3008 G HA3 0.537 4.497 3.960 -0.001 0.000 0.275 3008 G C 0.150 175.046 174.900 -0.006 0.000 1.196 3008 G CA -0.601 44.501 45.100 0.002 0.000 0.908 3008 G HN 1.182 nan 8.290 nan 0.000 0.524 3009 A N 0.014 122.824 122.820 -0.017 0.000 2.555 3009 A HA 0.415 4.734 4.320 -0.001 0.000 0.233 3009 A C 0.384 177.949 177.584 -0.031 0.000 1.060 3009 A CA 0.360 52.383 52.037 -0.025 0.000 0.759 3009 A CB 0.139 19.114 19.000 -0.042 0.000 0.995 3009 A HN 0.563 nan 8.150 nan 0.000 0.506 3010 E N 0.567 120.748 120.200 -0.032 0.000 2.256 3010 E HA 0.570 4.920 4.350 -0.001 0.000 0.267 3010 E C -1.374 175.215 176.600 -0.019 0.000 0.892 3010 E CA -0.673 55.707 56.400 -0.033 0.000 0.775 3010 E CB 2.100 31.766 29.700 -0.056 0.000 1.207 3010 E HN 0.320 nan 8.360 nan 0.000 0.420 3011 V N 2.793 122.707 119.914 0.000 0.000 2.525 3011 V HA 0.402 4.522 4.120 -0.001 0.000 0.299 3011 V C -0.359 175.781 176.094 0.077 0.000 1.034 3011 V CA -0.852 61.475 62.300 0.046 0.000 0.863 3011 V CB 1.710 33.557 31.823 0.040 0.000 0.999 3011 V HN 0.440 nan 8.190 nan 0.000 0.423 3012 K N 3.094 123.554 120.400 0.100 0.000 2.435 3012 K HA 0.619 4.939 4.320 -0.001 0.000 0.251 3012 K C -0.957 175.698 176.600 0.091 0.000 0.954 3012 K CA -0.992 55.337 56.287 0.070 0.000 0.820 3012 K CB 2.655 35.171 32.500 0.025 0.000 1.292 3012 K HN 0.392 nan 8.250 nan 0.000 0.436 3013 K N 1.629 122.063 120.400 0.056 0.000 2.144 3013 K HA 0.358 4.678 4.320 -0.001 0.000 0.270 3013 K C -2.418 174.198 176.600 0.026 0.000 1.005 3013 K CA -2.130 54.180 56.287 0.038 0.000 0.932 3013 K CB 0.250 32.760 32.500 0.018 0.000 1.021 3013 K HN 0.244 nan 8.250 nan 0.000 0.462 3014 P HA -0.036 nan 4.420 nan 0.000 0.264 3014 P C 0.724 178.027 177.300 0.005 0.000 1.183 3014 P CA 0.887 63.996 63.100 0.015 0.000 0.763 3014 P CB 0.395 32.101 31.700 0.010 0.000 0.807 3015 G N 1.294 110.096 108.800 0.002 0.000 2.232 3015 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.226 3015 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.226 3015 G C 0.574 175.466 174.900 -0.012 0.000 0.996 3015 G CA 0.053 45.149 45.100 -0.006 0.000 0.626 3015 G HN 0.577 nan 8.290 nan 0.000 0.509 3016 S N 0.246 115.939 115.700 -0.011 0.000 2.634 3016 S HA 0.674 5.144 4.470 -0.001 0.000 0.261 3016 S C 0.720 175.299 174.600 -0.035 0.000 1.271 3016 S CA 0.380 58.569 58.200 -0.020 0.000 0.985 3016 S CB 1.336 64.528 63.200 -0.013 0.000 0.968 3016 S HN 1.524 nan 8.310 nan 0.000 0.568 3017 S N -0.469 115.202 115.700 -0.048 0.000 2.664 3017 S HA 0.810 5.280 4.470 -0.001 0.000 0.304 3017 S C -0.785 173.764 174.600 -0.085 0.000 1.099 3017 S CA -0.751 57.407 58.200 -0.071 0.000 1.003 3017 S CB 1.557 64.712 63.200 -0.075 0.000 1.092 3017 S HN 0.581 nan 8.310 nan 0.000 0.525 3018 V N 0.458 120.299 119.914 -0.123 0.000 2.971 3018 V HA 0.741 4.861 4.120 -0.001 0.000 0.309 3018 V C -1.554 174.433 176.094 -0.178 0.000 1.130 3018 V CA -0.740 61.472 62.300 -0.146 0.000 0.964 3018 V CB 2.147 33.858 31.823 -0.186 0.000 1.029 3018 V HN 1.090 nan 8.190 nan 0.000 0.427 3019 K N 4.606 124.917 120.400 -0.148 0.000 2.545 3019 K HA 0.720 5.039 4.320 -0.001 0.000 0.252 3019 K C -1.109 175.431 176.600 -0.100 0.000 0.948 3019 K CA -0.545 55.660 56.287 -0.137 0.000 0.827 3019 K CB 1.854 34.298 32.500 -0.093 0.000 1.128 3019 K HN 0.758 nan 8.250 nan 0.000 0.429 3020 V N 0.467 120.277 119.914 -0.173 0.000 2.850 3020 V HA 0.782 4.902 4.120 -0.001 0.000 0.315 3020 V C -0.348 175.758 176.094 0.021 0.000 1.064 3020 V CA -0.568 61.672 62.300 -0.100 0.000 0.979 3020 V CB 1.513 33.225 31.823 -0.184 0.000 1.039 3020 V HN 0.804 nan 8.190 nan 0.000 0.452 3021 S N 1.458 117.228 115.700 0.117 0.000 2.634 3021 S HA 0.778 5.248 4.470 -0.001 0.000 0.296 3021 S C -0.727 173.944 174.600 0.119 0.000 1.104 3021 S CA -0.492 57.729 58.200 0.035 0.000 0.920 3021 S CB 1.587 64.706 63.200 -0.135 0.000 1.111 3021 S HN 1.924 nan 8.310 nan 0.000 0.493 3022 c N 2.081 120.654 118.600 -0.043 0.000 2.620 3022 c HA 0.736 5.306 4.570 -0.001 0.000 0.356 3022 c C -0.917 173.042 174.090 -0.218 0.000 1.082 3022 c CA -0.509 55.765 56.329 -0.091 0.000 1.293 3022 c CB 0.254 42.662 42.510 -0.171 0.000 1.836 3022 c HN 1.085 nan 8.230 nan 0.000 0.453 3023 K N 4.529 124.826 120.400 -0.172 0.000 2.276 3023 K HA 0.704 5.023 4.320 -0.001 0.000 0.285 3023 K C -0.095 176.407 176.600 -0.163 0.000 1.062 3023 K CA 0.102 56.272 56.287 -0.195 0.000 0.918 3023 K CB 1.019 33.433 32.500 -0.142 0.000 1.055 3023 K HN 0.864 nan 8.250 nan 0.000 0.477 3024 A N 3.713 126.421 122.820 -0.187 0.000 2.260 3024 A HA 0.577 4.897 4.320 -0.001 0.000 0.308 3024 A C -0.773 176.762 177.584 -0.081 0.000 1.254 3024 A CA -0.518 51.467 52.037 -0.086 0.000 0.874 3024 A CB 0.518 19.557 19.000 0.064 0.000 1.153 3024 A HN 0.733 nan 8.150 nan 0.000 0.527 3025 S N 0.400 116.052 115.700 -0.080 0.000 2.568 3025 S HA 0.802 5.272 4.470 -0.001 0.000 0.293 3025 S C 0.847 175.398 174.600 -0.082 0.000 1.089 3025 S CA 0.097 58.254 58.200 -0.072 0.000 0.945 3025 S CB 1.799 64.961 63.200 -0.063 0.000 1.077 3025 S HN 2.147 nan 8.310 nan 0.000 0.485 3026 G N 0.911 109.678 108.800 -0.055 0.000 2.218 3026 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.216 3026 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.216 3026 G C -0.339 174.541 174.900 -0.034 0.000 0.994 3026 G CA 0.301 45.370 45.100 -0.051 0.000 0.637 3026 G HN 0.664 nan 8.290 nan 0.000 0.505 3027 D N -1.060 119.325 120.400 -0.025 0.000 2.812 3027 D HA 0.574 5.213 4.640 -0.001 0.000 0.318 3027 D C -0.395 175.991 176.300 0.144 0.000 1.234 3027 D CA 0.250 54.289 54.000 0.065 0.000 0.989 3027 D CB 0.767 41.625 40.800 0.096 0.000 1.442 3027 D HN -0.052 nan 8.370 nan 0.000 0.537 3028 T N 1.673 116.386 114.554 0.265 0.000 2.727 3028 T HA 0.105 4.455 4.350 -0.001 0.000 0.295 3028 T C 1.051 175.993 174.700 0.402 0.000 0.915 3028 T CA -0.189 62.084 62.100 0.289 0.000 1.066 3028 T CB -0.098 68.923 68.868 0.255 0.000 0.891 3028 T HN 0.233 nan 8.240 nan 0.000 0.516 3029 F N 4.604 124.668 119.950 0.190 0.000 2.087 3029 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 3029 F C 1.942 177.944 175.800 0.337 0.000 1.100 3029 F CA 1.597 59.743 58.000 0.243 0.000 1.226 3029 F CB -0.276 38.807 39.000 0.138 0.000 0.983 3029 F HN 0.714 nan 8.300 nan 0.000 0.479 3030 I N -1.656 119.062 120.570 0.248 0.000 3.176 3030 I HA -0.059 4.111 4.170 -0.001 0.000 0.275 3030 I C 1.577 177.744 176.117 0.084 0.000 1.298 3030 I CA 0.865 62.232 61.300 0.111 0.000 1.445 3030 I CB -0.598 37.488 38.000 0.144 0.000 1.075 3030 I HN 0.081 nan 8.210 nan 0.000 0.482 3031 R N -0.149 120.425 120.500 0.124 0.000 2.310 3031 R HA 0.206 4.546 4.340 -0.001 0.000 0.202 3031 R C -0.710 175.369 176.300 -0.368 0.000 0.933 3031 R CA 0.120 56.169 56.100 -0.087 0.000 1.054 3031 R CB 0.047 30.348 30.300 0.001 0.000 0.985 3031 R HN 0.327 nan 8.270 nan 0.000 0.489 3032 Y N -0.245 119.893 120.300 -0.270 0.000 2.468 3032 Y HA 0.239 4.788 4.550 -0.001 0.000 0.342 3032 Y C 0.413 175.934 175.900 -0.632 0.000 1.021 3032 Y CA -1.099 56.687 58.100 -0.524 0.000 1.079 3032 Y CB 1.898 39.942 38.460 -0.693 0.000 1.226 3032 Y HN -0.129 nan 8.280 nan 0.000 0.460 3033 S N 1.617 116.989 115.700 -0.546 0.000 2.593 3033 S HA 0.820 5.289 4.470 -0.001 0.000 0.297 3033 S C -1.256 172.935 174.600 -0.680 0.000 1.112 3033 S CA -0.646 57.314 58.200 -0.401 0.000 1.043 3033 S CB 0.960 64.063 63.200 -0.162 0.000 1.054 3033 S HN 0.377 nan 8.310 nan 0.000 0.516 3034 F N 0.227 120.123 119.950 -0.089 0.000 2.551 3034 F HA 0.627 5.153 4.527 -0.001 0.000 0.316 3034 F C 0.462 176.178 175.800 -0.141 0.000 1.089 3034 F CA -0.514 57.396 58.000 -0.150 0.000 0.915 3034 F CB 2.783 41.686 39.000 -0.161 0.000 1.186 3034 F HN 0.569 nan 8.300 nan 0.000 0.456 3035 T N 0.963 115.467 114.554 -0.085 0.000 2.900 3035 T HA 0.365 4.715 4.350 -0.001 0.000 0.295 3035 T C -1.594 172.942 174.700 -0.274 0.000 1.044 3035 T CA -0.715 61.312 62.100 -0.122 0.000 0.995 3035 T CB 1.060 69.884 68.868 -0.073 0.000 1.072 3035 T HN 0.397 nan 8.240 nan 0.000 0.473 3036 W N 1.678 122.911 121.300 -0.112 0.000 2.529 3036 W HA 0.675 5.335 4.660 -0.000 0.000 0.321 3036 W C -0.851 175.656 176.519 -0.020 0.000 1.047 3036 W CA -0.561 56.781 57.345 -0.005 0.000 1.216 3036 W CB 1.358 30.850 29.460 0.053 0.000 1.357 3036 W HN 0.316 nan 8.180 nan 0.000 0.489 3037 V N 4.501 124.631 119.914 0.359 0.000 2.638 3037 V HA 0.590 4.710 4.120 -0.001 0.000 0.306 3037 V C -0.157 176.186 176.094 0.414 0.000 1.052 3037 V CA -1.286 61.239 62.300 0.374 0.000 0.885 3037 V CB 1.680 33.787 31.823 0.473 0.000 0.999 3037 V HN 0.602 nan 8.190 nan 0.000 0.424 3038 R N 3.246 123.875 120.500 0.214 0.000 2.873 3038 R HA 0.850 5.190 4.340 -0.001 0.000 0.264 3038 R C -0.991 175.349 176.300 0.066 0.000 1.026 3038 R CA -0.954 55.113 56.100 -0.055 0.000 1.002 3038 R CB 2.238 32.158 30.300 -0.632 0.000 1.174 3038 R HN 0.624 nan 8.270 nan 0.000 0.488 3039 Q N 1.385 121.182 119.800 -0.005 0.000 2.374 3039 Q HA 0.417 4.756 4.340 -0.001 0.000 0.250 3039 Q C -1.518 174.495 176.000 0.023 0.000 0.918 3039 Q CA -0.493 55.363 55.803 0.087 0.000 0.778 3039 Q CB 2.113 30.999 28.738 0.248 0.000 1.328 3039 Q HN 0.858 nan 8.270 nan 0.000 0.445 3040 A N 4.653 127.487 122.820 0.023 0.000 2.407 3040 A HA 0.503 4.823 4.320 -0.001 0.000 0.248 3040 A C -2.266 175.355 177.584 0.062 0.000 1.082 3040 A CA -1.051 51.010 52.037 0.039 0.000 0.785 3040 A CB -0.165 18.862 19.000 0.045 0.000 1.020 3040 A HN 0.569 nan 8.150 nan 0.000 0.489 3041 P HA 0.144 nan 4.420 nan 0.000 0.258 3041 P C 1.029 178.375 177.300 0.077 0.000 1.172 3041 P CA 2.090 65.240 63.100 0.083 0.000 0.762 3041 P CB 0.269 32.033 31.700 0.107 0.000 0.764 3042 G N 1.386 110.230 108.800 0.072 0.000 2.184 3042 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.264 3042 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.264 3042 G C 0.256 175.189 174.900 0.055 0.000 0.975 3042 G CA -0.086 45.052 45.100 0.063 0.000 0.642 3042 G HN 0.523 nan 8.290 nan 0.000 0.536 3043 Q N -0.261 119.574 119.800 0.058 0.000 2.576 3043 Q HA 0.679 5.019 4.340 -0.001 0.000 0.249 3043 Q C 0.895 176.930 176.000 0.059 0.000 1.041 3043 Q CA 0.041 55.876 55.803 0.053 0.000 0.928 3043 Q CB 0.970 29.738 28.738 0.050 0.000 1.302 3043 Q HN 0.448 nan 8.270 nan 0.000 0.504 3044 G N -0.312 108.523 108.800 0.058 0.000 2.537 3044 G HA2 0.535 4.494 3.960 -0.001 0.000 0.297 3044 G HA3 0.535 4.494 3.960 -0.001 0.000 0.297 3044 G C -0.533 174.424 174.900 0.095 0.000 1.310 3044 G CA -0.665 44.474 45.100 0.066 0.000 1.027 3044 G HN 0.341 nan 8.290 nan 0.000 0.505 3045 L N 0.110 121.400 121.223 0.112 0.000 2.380 3045 L HA 0.346 4.686 4.340 -0.001 0.000 0.273 3045 L C 0.413 177.400 176.870 0.195 0.000 1.138 3045 L CA -0.057 54.886 54.840 0.173 0.000 0.832 3045 L CB 1.045 43.215 42.059 0.185 0.000 1.124 3045 L HN 0.521 nan 8.230 nan 0.000 0.454 3046 E N 2.837 123.172 120.200 0.226 0.000 2.185 3046 E HA 0.119 4.469 4.350 -0.001 0.000 0.261 3046 E C -1.443 175.375 176.600 0.364 0.000 0.879 3046 E CA -0.823 55.734 56.400 0.262 0.000 0.756 3046 E CB 1.135 30.948 29.700 0.187 0.000 1.152 3046 E HN 0.494 nan 8.360 nan 0.000 0.416 3047 W N 6.595 128.031 121.300 0.227 0.000 2.303 3047 W HA 0.085 4.745 4.660 -0.001 0.000 0.318 3047 W C 0.360 177.036 176.519 0.262 0.000 1.362 3047 W CA 0.193 57.676 57.345 0.230 0.000 1.234 3047 W CB 0.613 30.184 29.460 0.185 0.000 1.248 3047 W HN 0.709 nan 8.180 nan 0.000 0.546 3048 M N 4.541 124.037 119.600 -0.173 0.000 2.657 3048 M HA 0.344 4.824 4.480 -0.001 0.000 0.262 3048 M C 1.010 176.999 176.300 -0.519 0.000 1.213 3048 M CA 0.989 56.204 55.300 -0.142 0.000 1.182 3048 M CB 0.166 32.804 32.600 0.064 0.000 1.303 3048 M HN 0.530 nan 8.290 nan 0.000 0.501 3049 G N 0.522 108.637 108.800 -1.142 0.000 2.316 3049 G HA2 0.452 4.412 3.960 -0.001 0.000 0.296 3049 G HA3 0.452 4.412 3.960 -0.001 0.000 0.296 3049 G C -1.990 172.509 174.900 -0.669 0.000 1.399 3049 G CA -0.912 43.552 45.100 -1.061 0.000 0.833 3049 G HN 0.188 nan 8.290 nan 0.000 0.565 3050 R N -0.396 119.947 120.500 -0.261 0.000 2.584 3050 R HA 0.664 5.004 4.340 -0.001 0.000 0.276 3050 R C -1.708 174.602 176.300 0.016 0.000 1.046 3050 R CA -0.855 55.258 56.100 0.021 0.000 0.906 3050 R CB 1.905 32.384 30.300 0.297 0.000 1.215 3050 R HN 0.717 nan 8.270 nan 0.000 0.449 3051 I N 5.518 126.129 120.570 0.067 0.000 2.377 3051 I HA 0.368 4.538 4.170 -0.001 0.000 0.293 3051 I C -0.554 175.602 176.117 0.064 0.000 0.987 3051 I CA -1.015 60.311 61.300 0.044 0.000 1.185 3051 I CB 1.265 39.330 38.000 0.108 0.000 1.341 3051 I HN 0.677 nan 8.210 nan 0.000 0.455 3052 I N 7.927 128.509 120.570 0.020 0.000 2.311 3052 I HA 0.054 4.223 4.170 -0.001 0.000 0.297 3052 I C 1.324 177.434 176.117 -0.011 0.000 1.131 3052 I CA 0.044 61.353 61.300 0.015 0.000 1.289 3052 I CB 0.672 38.623 38.000 -0.081 0.000 1.446 3052 I HN 0.689 nan 8.210 nan 0.000 0.524 3053 T N 5.001 119.575 114.554 0.033 0.000 2.720 3053 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 3053 T C 1.905 176.613 174.700 0.014 0.000 1.037 3053 T CA 1.412 63.526 62.100 0.023 0.000 1.144 3053 T CB -0.096 68.730 68.868 -0.069 0.000 0.864 3053 T HN 0.574 nan 8.240 nan 0.000 0.444 3054 I N 0.296 120.860 120.570 -0.009 0.000 2.361 3054 I HA -0.088 4.081 4.170 -0.001 0.000 0.251 3054 I C 1.506 177.589 176.117 -0.057 0.000 1.133 3054 I CA 1.274 62.561 61.300 -0.022 0.000 1.413 3054 I CB -0.051 37.924 38.000 -0.042 0.000 1.073 3054 I HN 0.094 nan 8.210 nan 0.000 0.424 3055 L N -0.232 120.927 121.223 -0.107 0.000 2.554 3055 L HA 0.136 4.476 4.340 -0.001 0.000 0.225 3055 L C 0.716 177.554 176.870 -0.054 0.000 1.104 3055 L CA 0.774 55.554 54.840 -0.100 0.000 0.866 3055 L CB -0.839 41.126 42.059 -0.157 0.000 1.047 3055 L HN 0.298 nan 8.230 nan 0.000 0.468 3056 D N -0.713 119.671 120.400 -0.028 0.000 2.800 3056 D HA -0.173 4.467 4.640 -0.001 0.000 0.232 3056 D C -0.676 175.600 176.300 -0.039 0.000 1.137 3056 D CA 0.396 54.396 54.000 -0.000 0.000 0.718 3056 D CB -0.700 40.112 40.800 0.019 0.000 1.084 3056 D HN -0.019 nan 8.370 nan 0.000 0.432 3057 V N 0.342 120.203 119.914 -0.089 0.000 2.444 3057 V HA 0.848 4.968 4.120 -0.001 0.000 0.294 3057 V C 0.494 176.409 176.094 -0.298 0.000 1.022 3057 V CA -0.177 62.013 62.300 -0.183 0.000 0.850 3057 V CB 1.608 33.319 31.823 -0.187 0.000 0.992 3057 V HN 0.375 nan 8.190 nan 0.000 0.426 3058 A N 3.988 126.573 122.820 -0.392 0.000 2.355 3058 A HA 0.904 5.224 4.320 -0.001 0.000 0.324 3058 A C -0.968 176.071 177.584 -0.908 0.000 1.117 3058 A CA -0.503 51.214 52.037 -0.534 0.000 0.785 3058 A CB 0.928 19.688 19.000 -0.400 0.000 1.254 3058 A HN 0.964 nan 8.150 nan 0.000 0.453 3059 H N -0.720 118.040 119.070 -0.517 0.000 2.637 3059 H HA 0.605 5.161 4.556 -0.001 0.000 0.363 3059 H C -1.608 173.422 175.328 -0.496 0.000 1.131 3059 H CA -0.131 55.689 56.048 -0.381 0.000 1.183 3059 H CB 1.665 31.425 29.762 -0.004 0.000 1.637 3059 H HN 0.665 nan 8.280 nan 0.000 0.531 3060 Y N -0.021 120.409 120.300 0.217 0.000 2.562 3060 Y HA 0.577 5.126 4.550 -0.000 0.000 0.343 3060 Y C 0.135 176.139 175.900 0.173 0.000 1.025 3060 Y CA -1.517 56.617 58.100 0.056 0.000 1.082 3060 Y CB 1.479 39.936 38.460 -0.004 0.000 1.264 3060 Y HN 0.718 nan 8.280 nan 0.000 0.478 3061 A N 2.417 125.379 122.820 0.236 0.000 2.462 3061 A HA 0.237 4.557 4.320 -0.001 0.000 0.243 3061 A C -1.898 175.608 177.584 -0.130 0.000 1.076 3061 A CA -1.067 51.034 52.037 0.107 0.000 0.773 3061 A CB -0.078 18.813 19.000 -0.181 0.000 1.010 3061 A HN 0.633 nan 8.150 nan 0.000 0.493 3062 P HA -0.176 nan 4.420 nan 0.000 0.216 3062 P C 0.693 177.982 177.300 -0.019 0.000 1.150 3062 P CA 2.016 65.124 63.100 0.014 0.000 0.837 3062 P CB -0.215 31.545 31.700 0.100 0.000 0.786 3063 H N -2.652 116.497 119.070 0.131 0.000 2.545 3063 H HA 0.040 4.596 4.556 -0.001 0.000 0.282 3063 H C 1.290 176.667 175.328 0.082 0.000 1.020 3063 H CA 0.612 56.719 56.048 0.098 0.000 1.243 3063 H CB -0.790 29.033 29.762 0.101 0.000 1.377 3063 H HN 0.046 nan 8.280 nan 0.000 0.581 3064 L N -0.187 120.991 121.223 -0.076 0.000 2.575 3064 L HA 0.147 4.487 4.340 -0.001 0.000 0.228 3064 L C 0.603 177.433 176.870 -0.065 0.000 1.075 3064 L CA 0.158 54.985 54.840 -0.021 0.000 0.867 3064 L CB -0.530 41.508 42.059 -0.036 0.000 1.097 3064 L HN 0.240 nan 8.230 nan 0.000 0.485 3065 Q N 0.542 120.314 119.800 -0.046 0.000 2.549 3065 Q HA 0.266 4.605 4.340 -0.001 0.000 0.347 3065 Q C 1.288 177.251 176.000 -0.063 0.000 1.081 3065 Q CA 1.547 57.329 55.803 -0.035 0.000 1.093 3065 Q CB 0.017 28.782 28.738 0.046 0.000 1.067 3065 Q HN 0.479 nan 8.270 nan 0.000 0.398 3066 G N 3.785 112.514 108.800 -0.119 0.000 2.349 3066 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.213 3066 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.213 3066 G C 0.590 175.416 174.900 -0.124 0.000 1.044 3066 G CA 0.301 45.345 45.100 -0.093 0.000 0.633 3066 G HN 0.739 nan 8.290 nan 0.000 0.506 3067 R N -0.059 120.357 120.500 -0.140 0.000 2.476 3067 R HA 0.665 5.005 4.340 -0.001 0.000 0.276 3067 R C 0.238 176.428 176.300 -0.184 0.000 0.941 3067 R CA 0.391 56.413 56.100 -0.130 0.000 1.088 3067 R CB 0.746 31.002 30.300 -0.073 0.000 1.216 3067 R HN 0.701 nan 8.270 nan 0.000 0.533 3068 V N 1.152 120.885 119.914 -0.302 0.000 2.628 3068 V HA 0.543 4.663 4.120 -0.001 0.000 0.306 3068 V C -1.222 174.521 176.094 -0.584 0.000 1.045 3068 V CA -0.224 61.852 62.300 -0.373 0.000 0.905 3068 V CB 2.170 33.801 31.823 -0.321 0.000 0.997 3068 V HN 0.324 nan 8.190 nan 0.000 0.436 3069 T N 7.682 122.033 114.554 -0.339 0.000 2.928 3069 T HA 0.578 4.927 4.350 -0.001 0.000 0.296 3069 T C -0.664 174.050 174.700 0.023 0.000 1.000 3069 T CA -0.111 61.885 62.100 -0.174 0.000 0.989 3069 T CB 1.149 69.955 68.868 -0.104 0.000 1.005 3069 T HN 0.516 nan 8.240 nan 0.000 0.442 3070 I N 3.703 124.445 120.570 0.287 0.000 2.354 3070 I HA 0.512 4.682 4.170 -0.001 0.000 0.292 3070 I C 0.596 176.844 176.117 0.219 0.000 0.989 3070 I CA -0.523 60.922 61.300 0.242 0.000 1.188 3070 I CB 1.735 39.930 38.000 0.326 0.000 1.342 3070 I HN 0.704 nan 8.210 nan 0.000 0.457 3071 T N 2.456 117.148 114.554 0.230 0.000 2.916 3071 T HA 0.905 5.254 4.350 -0.001 0.000 0.292 3071 T C -0.717 174.168 174.700 0.308 0.000 1.064 3071 T CA -0.989 61.246 62.100 0.225 0.000 1.011 3071 T CB 2.246 71.212 68.868 0.163 0.000 1.152 3071 T HN 0.650 nan 8.240 nan 0.000 0.510 3072 A N 0.915 123.904 122.820 0.281 0.000 2.398 3072 A HA 0.644 4.963 4.320 -0.001 0.000 0.301 3072 A C -1.301 176.463 177.584 0.301 0.000 1.041 3072 A CA -0.705 51.532 52.037 0.334 0.000 0.711 3072 A CB 1.569 20.786 19.000 0.362 0.000 1.240 3072 A HN 0.814 nan 8.150 nan 0.000 0.420 3073 D N 2.117 122.670 120.400 0.255 0.000 2.443 3073 D HA 0.289 4.928 4.640 -0.001 0.000 0.221 3073 D C 0.798 177.100 176.300 0.003 0.000 1.097 3073 D CA -0.154 53.932 54.000 0.143 0.000 0.865 3073 D CB 1.041 41.945 40.800 0.174 0.000 1.034 3073 D HN 0.516 nan 8.370 nan 0.000 0.511 3074 K N 0.863 121.330 120.400 0.112 0.000 2.211 3074 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 3074 K C 1.904 178.467 176.600 -0.062 0.000 1.050 3074 K CA 1.101 57.449 56.287 0.102 0.000 0.945 3074 K CB 0.134 32.768 32.500 0.223 0.000 0.732 3074 K HN 0.363 nan 8.250 nan 0.000 0.451 3075 S N 0.232 115.909 115.700 -0.038 0.000 2.453 3075 S HA -0.098 4.372 4.470 -0.001 0.000 0.231 3075 S C 1.798 176.336 174.600 -0.103 0.000 1.005 3075 S CA 1.349 59.520 58.200 -0.047 0.000 0.949 3075 S CB -0.329 62.862 63.200 -0.015 0.000 0.774 3075 S HN 0.360 nan 8.310 nan 0.000 0.510 3076 T N -2.832 111.624 114.554 -0.164 0.000 3.084 3076 T HA 0.379 4.728 4.350 -0.001 0.000 0.270 3076 T C 0.415 174.886 174.700 -0.381 0.000 1.008 3076 T CA 0.233 62.215 62.100 -0.196 0.000 0.900 3076 T CB -0.323 68.481 68.868 -0.107 0.000 1.084 3076 T HN 0.199 nan 8.240 nan 0.000 0.538 3077 S N 1.238 116.528 115.700 -0.684 0.000 3.549 3077 S HA -0.139 4.330 4.470 -0.001 0.000 0.366 3077 S C 0.157 174.115 174.600 -1.071 0.000 1.012 3077 S CA 0.955 58.331 58.200 -1.374 0.000 1.141 3077 S CB -1.954 60.812 63.200 -0.723 0.000 0.910 3077 S HN 0.847 nan 8.310 nan 0.000 0.471 3078 T N 1.067 115.168 114.554 -0.755 0.000 2.841 3078 T HA 0.579 4.929 4.350 -0.001 0.000 0.283 3078 T C 0.086 174.570 174.700 -0.360 0.000 1.000 3078 T CA -0.593 61.210 62.100 -0.496 0.000 0.977 3078 T CB 1.855 70.451 68.868 -0.453 0.000 0.979 3078 T HN 0.065 nan 8.240 nan 0.000 0.446 3079 V N 3.423 123.124 119.914 -0.355 0.000 2.483 3079 V HA 0.543 4.662 4.120 -0.001 0.000 0.295 3079 V C -1.172 174.851 176.094 -0.117 0.000 1.035 3079 V CA -0.843 61.390 62.300 -0.111 0.000 0.896 3079 V CB 0.943 32.666 31.823 -0.166 0.000 0.986 3079 V HN 0.807 nan 8.190 nan 0.000 0.447 3080 Y N 3.417 123.868 120.300 0.253 0.000 2.485 3080 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 3080 Y C -0.193 175.667 175.900 -0.066 0.000 0.998 3080 Y CA -0.868 57.303 58.100 0.119 0.000 1.059 3080 Y CB 1.955 40.423 38.460 0.013 0.000 1.234 3080 Y HN 0.384 nan 8.280 nan 0.000 0.461 3081 L N 3.376 124.387 121.223 -0.353 0.000 2.349 3081 L HA 0.515 4.855 4.340 -0.001 0.000 0.278 3081 L C -1.125 175.483 176.870 -0.435 0.000 0.996 3081 L CA -0.453 53.937 54.840 -0.749 0.000 0.825 3081 L CB 1.730 42.658 42.059 -1.885 0.000 1.243 3081 L HN 0.838 nan 8.230 nan 0.000 0.412 3082 E N 5.559 125.586 120.200 -0.288 0.000 2.176 3082 E HA 0.434 4.783 4.350 -0.001 0.000 0.267 3082 E C -1.849 174.612 176.600 -0.232 0.000 0.893 3082 E CA -0.636 55.626 56.400 -0.232 0.000 0.761 3082 E CB 2.160 31.763 29.700 -0.162 0.000 1.133 3082 E HN 0.630 nan 8.360 nan 0.000 0.409 3083 L N 5.097 126.186 121.223 -0.223 0.000 2.349 3083 L HA 0.552 4.892 4.340 -0.001 0.000 0.278 3083 L C -0.467 176.325 176.870 -0.129 0.000 0.996 3083 L CA -0.638 54.099 54.840 -0.171 0.000 0.825 3083 L CB 1.324 43.281 42.059 -0.170 0.000 1.243 3083 L HN 0.633 nan 8.230 nan 0.000 0.412 3084 R N 2.553 122.991 120.500 -0.103 0.000 2.758 3084 R HA 0.395 4.734 4.340 -0.001 0.000 0.265 3084 R C -0.056 176.213 176.300 -0.051 0.000 1.016 3084 R CA -0.764 55.289 56.100 -0.079 0.000 1.040 3084 R CB 0.811 31.064 30.300 -0.080 0.000 1.152 3084 R HN 0.670 nan 8.270 nan 0.000 0.503 3085 N N 0.356 119.032 118.700 -0.039 0.000 2.714 3085 N HA -0.201 4.538 4.740 -0.001 0.000 0.253 3085 N C -0.909 174.594 175.510 -0.010 0.000 1.024 3085 N CA -0.144 52.892 53.050 -0.022 0.000 0.726 3085 N CB -1.174 37.301 38.487 -0.020 0.000 0.908 3085 N HN 0.363 nan 8.380 nan 0.000 0.542 3086 L N 0.541 121.757 121.223 -0.012 0.000 2.525 3086 L HA 0.092 4.432 4.340 -0.001 0.000 0.278 3086 L C 1.184 178.067 176.870 0.021 0.000 1.218 3086 L CA 0.604 55.447 54.840 0.005 0.000 0.878 3086 L CB 0.328 42.386 42.059 -0.003 0.000 1.127 3086 L HN 0.226 nan 8.230 nan 0.000 0.492 3087 R N 0.892 121.415 120.500 0.039 0.000 2.787 3087 R HA 0.254 4.594 4.340 -0.001 0.000 0.271 3087 R C 1.139 177.475 176.300 0.059 0.000 0.993 3087 R CA -0.261 55.864 56.100 0.042 0.000 0.993 3087 R CB 1.627 31.953 30.300 0.044 0.000 1.155 3087 R HN 0.758 nan 8.270 nan 0.000 0.486 3088 S N 0.236 115.967 115.700 0.052 0.000 2.402 3088 S HA -0.222 4.247 4.470 -0.001 0.000 0.233 3088 S C 1.025 175.674 174.600 0.081 0.000 1.030 3088 S CA 1.989 60.228 58.200 0.065 0.000 1.003 3088 S CB -0.549 62.677 63.200 0.043 0.000 0.813 3088 S HN 0.811 nan 8.310 nan 0.000 0.477 3089 D N 0.867 121.309 120.400 0.070 0.000 2.363 3089 D HA 0.012 4.651 4.640 -0.001 0.000 0.226 3089 D C 0.760 177.119 176.300 0.098 0.000 1.020 3089 D CA 0.461 54.506 54.000 0.075 0.000 0.892 3089 D CB -0.260 40.574 40.800 0.057 0.000 0.900 3089 D HN 0.262 nan 8.370 nan 0.000 0.531 3090 D N 0.255 120.727 120.400 0.120 0.000 2.349 3090 D HA -0.026 4.613 4.640 -0.001 0.000 0.224 3090 D C 0.109 176.552 176.300 0.238 0.000 1.029 3090 D CA 0.412 54.522 54.000 0.183 0.000 0.879 3090 D CB -0.090 40.812 40.800 0.169 0.000 0.906 3090 D HN 0.131 nan 8.370 nan 0.000 0.528 3091 T N 1.517 116.178 114.554 0.178 0.000 2.792 3091 T HA 0.390 4.740 4.350 -0.001 0.000 0.286 3091 T C 0.220 175.015 174.700 0.159 0.000 0.970 3091 T CA 0.137 62.349 62.100 0.187 0.000 1.187 3091 T CB 0.592 69.560 68.868 0.168 0.000 0.915 3091 T HN 0.144 nan 8.240 nan 0.000 0.529 3092 A N 3.269 126.201 122.820 0.186 0.000 2.544 3092 A HA 0.595 4.915 4.320 -0.001 0.000 0.291 3092 A C -1.069 176.544 177.584 0.049 0.000 1.055 3092 A CA -0.803 51.253 52.037 0.031 0.000 0.651 3092 A CB 0.871 19.739 19.000 -0.220 0.000 1.296 3092 A HN 0.544 nan 8.150 nan 0.000 0.431 3093 V N 1.183 121.048 119.914 -0.082 0.000 2.432 3093 V HA 0.370 4.489 4.120 -0.001 0.000 0.275 3093 V C -1.014 174.887 176.094 -0.322 0.000 1.043 3093 V CA 0.123 62.325 62.300 -0.163 0.000 0.925 3093 V CB 0.488 32.133 31.823 -0.297 0.000 0.985 3093 V HN 0.655 nan 8.190 nan 0.000 0.466 3094 Y N 4.701 124.893 120.300 -0.180 0.000 2.335 3094 Y HA 0.554 5.104 4.550 -0.001 0.000 0.339 3094 Y C -0.192 175.732 175.900 0.039 0.000 0.987 3094 Y CA -0.387 57.738 58.100 0.042 0.000 1.140 3094 Y CB 1.143 39.691 38.460 0.147 0.000 1.173 3094 Y HN 0.502 nan 8.280 nan 0.000 0.486 3095 F N 2.435 122.657 119.950 0.453 0.000 2.436 3095 F HA 0.420 4.947 4.527 -0.000 0.000 0.340 3095 F C 0.166 175.982 175.800 0.027 0.000 1.113 3095 F CA -1.035 57.158 58.000 0.323 0.000 1.022 3095 F CB 0.961 40.244 39.000 0.472 0.000 1.128 3095 F HN 0.412 nan 8.300 nan 0.000 0.466 3096 c N 3.708 122.182 118.600 -0.210 0.000 2.388 3096 c HA 0.928 5.498 4.570 -0.001 0.000 0.362 3096 c C -0.092 173.746 174.090 -0.421 0.000 1.266 3096 c CA -0.138 55.655 56.329 -0.893 0.000 2.028 3096 c CB -0.894 40.939 42.510 -1.129 0.000 2.440 3096 c HN 0.956 nan 8.230 nan 0.000 0.547 3097 A N 4.084 126.589 122.820 -0.524 0.000 2.556 3097 A HA 0.988 5.308 4.320 -0.001 0.000 0.294 3097 A C -0.357 177.037 177.584 -0.317 0.000 1.091 3097 A CA 0.088 51.763 52.037 -0.603 0.000 0.704 3097 A CB 1.472 19.646 19.000 -1.377 0.000 1.300 3097 A HN 1.777 nan 8.150 nan 0.000 0.406 3098 G N -1.315 107.332 108.800 -0.254 0.000 2.708 3098 G HA2 0.732 4.691 3.960 -0.001 0.000 0.289 3098 G HA3 0.732 4.691 3.960 -0.001 0.000 0.289 3098 G C -1.829 172.984 174.900 -0.144 0.000 1.416 3098 G CA -0.200 44.738 45.100 -0.270 0.000 0.829 3098 G HN 1.832 nan 8.290 nan 0.000 0.480 3099 V N -0.354 119.447 119.914 -0.188 0.000 2.969 3099 V HA 0.585 4.705 4.120 -0.001 0.000 0.304 3099 V C -1.683 174.196 176.094 -0.358 0.000 1.192 3099 V CA -0.998 61.197 62.300 -0.175 0.000 0.962 3099 V CB 1.870 33.406 31.823 -0.478 0.000 1.045 3099 V HN 0.960 nan 8.190 nan 0.000 0.428 3100 Y N 4.101 124.047 120.300 -0.590 0.000 2.425 3100 Y HA 0.370 4.919 4.550 -0.001 0.000 0.331 3100 Y C 1.156 176.649 175.900 -0.677 0.000 1.157 3100 Y CA 0.398 57.888 58.100 -1.018 0.000 1.372 3100 Y CB 1.268 39.298 38.460 -0.717 0.000 1.253 3100 Y HN 0.745 nan 8.280 nan 0.000 0.536 3101 E N 3.927 123.357 120.200 -1.284 0.000 2.489 3101 E HA 0.278 4.628 4.350 -0.001 0.000 0.204 3101 E C 0.785 176.750 176.600 -1.059 0.000 1.006 3101 E CA 0.634 56.349 56.400 -1.143 0.000 0.936 3101 E CB 0.484 29.272 29.700 -1.519 0.000 1.002 3101 E HN 0.966 nan 8.360 nan 0.000 0.488 3102 G N 1.619 109.526 108.800 -1.490 0.000 2.422 3102 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.607 3102 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.607 3102 G C -0.785 173.782 174.900 -0.555 0.000 1.270 3102 G CA -0.824 43.783 45.100 -0.821 0.000 0.992 3102 G HN 0.066 nan 8.290 nan 0.000 0.499 3103 E N 1.032 121.131 120.200 -0.168 0.000 1.999 3103 E HA 0.360 4.710 4.350 -0.001 0.000 0.296 3103 E C 1.747 178.331 176.600 -0.027 0.000 1.187 3103 E CA 0.365 56.741 56.400 -0.040 0.000 1.229 3103 E CB -0.075 29.639 29.700 0.023 0.000 1.131 3103 E HN 0.804 nan 8.360 nan 0.000 0.478 3104 A N 2.924 125.721 122.820 -0.038 0.000 1.940 3104 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 3104 A C 1.712 179.330 177.584 0.056 0.000 1.176 3104 A CA 1.637 53.724 52.037 0.084 0.000 0.631 3104 A CB -0.104 19.007 19.000 0.184 0.000 0.814 3104 A HN 0.549 nan 8.150 nan 0.000 0.446 3105 D N -0.121 120.307 120.400 0.047 0.000 2.310 3105 D HA -0.127 4.513 4.640 -0.001 0.000 0.212 3105 D C 0.706 177.026 176.300 0.033 0.000 0.965 3105 D CA 0.880 54.907 54.000 0.044 0.000 0.879 3105 D CB -0.324 40.510 40.800 0.057 0.000 0.921 3105 D HN 0.453 nan 8.370 nan 0.000 0.510 3106 E N -0.291 119.928 120.200 0.030 0.000 2.499 3106 E HA 0.257 4.607 4.350 -0.001 0.000 0.199 3106 E C 1.211 177.823 176.600 0.020 0.000 1.016 3106 E CA 0.209 56.624 56.400 0.024 0.000 0.933 3106 E CB 0.619 30.334 29.700 0.025 0.000 1.050 3106 E HN 0.440 nan 8.360 nan 0.000 0.462 3107 G N 2.348 111.162 108.800 0.023 0.000 2.179 3107 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 3107 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 3107 G C 0.209 175.131 174.900 0.036 0.000 0.977 3107 G CA 0.521 45.633 45.100 0.020 0.000 0.641 3107 G HN 0.356 nan 8.290 nan 0.000 0.533 3108 E N -0.340 119.880 120.200 0.035 0.000 2.229 3108 E HA 0.606 4.956 4.350 -0.001 0.000 0.283 3108 E C -1.228 175.405 176.600 0.055 0.000 1.030 3108 E CA -0.910 55.503 56.400 0.021 0.000 0.836 3108 E CB 0.473 30.160 29.700 -0.021 0.000 1.068 3108 E HN 0.310 nan 8.360 nan 0.000 0.401 3109 Y N 3.791 124.023 120.300 -0.112 0.000 2.323 3109 Y HA 0.136 4.685 4.550 -0.001 0.000 0.322 3109 Y C -0.220 175.607 175.900 -0.123 0.000 1.133 3109 Y CA -0.639 57.375 58.100 -0.143 0.000 1.093 3109 Y CB 1.691 40.080 38.460 -0.118 0.000 1.203 3109 Y HN 0.618 nan 8.280 nan 0.000 0.427 3110 D N 2.607 122.819 120.400 -0.312 0.000 2.348 3110 D HA -0.076 4.563 4.640 -0.001 0.000 0.211 3110 D C 0.134 176.351 176.300 -0.137 0.000 0.998 3110 D CA 0.697 54.588 54.000 -0.181 0.000 0.873 3110 D CB 0.169 40.851 40.800 -0.195 0.000 0.925 3110 D HN 0.692 nan 8.370 nan 0.000 0.524 3111 N N 1.856 120.442 118.700 -0.190 0.000 2.667 3111 N HA -0.169 4.571 4.740 -0.001 0.000 0.263 3111 N C -1.109 174.319 175.510 -0.136 0.000 1.038 3111 N CA 0.142 53.166 53.050 -0.045 0.000 0.749 3111 N CB -0.995 37.554 38.487 0.104 0.000 0.892 3111 N HN 0.051 nan 8.380 nan 0.000 0.546 3112 N N -0.053 118.468 118.700 -0.298 0.000 2.497 3112 N HA 0.235 4.974 4.740 -0.001 0.000 0.268 3112 N C 1.324 176.620 175.510 -0.357 0.000 1.171 3112 N CA 0.798 53.614 53.050 -0.389 0.000 0.948 3112 N CB 1.069 39.087 38.487 -0.781 0.000 1.069 3112 N HN 0.528 nan 8.380 nan 0.000 0.460 3113 G N 1.183 109.863 108.800 -0.201 0.000 2.887 3113 G HA2 0.059 4.019 3.960 -0.001 0.000 0.211 3113 G HA3 0.059 4.019 3.960 -0.001 0.000 0.211 3113 G C 0.367 175.242 174.900 -0.042 0.000 1.152 3113 G CA -0.170 44.872 45.100 -0.097 0.000 0.769 3113 G HN 0.545 nan 8.290 nan 0.000 0.541 3114 F N -0.374 119.561 119.950 -0.024 0.000 2.368 3114 F HA 0.757 5.283 4.527 -0.001 0.000 0.308 3114 F C -0.377 175.416 175.800 -0.013 0.000 1.198 3114 F CA -1.781 56.220 58.000 0.002 0.000 1.130 3114 F CB 0.739 39.739 39.000 -0.001 0.000 1.300 3114 F HN -0.259 nan 8.300 nan 0.000 0.537 3115 L N 1.944 123.300 121.223 0.221 0.000 2.415 3115 L HA 0.366 4.705 4.340 -0.001 0.000 0.268 3115 L C 0.492 177.451 176.870 0.149 0.000 0.984 3115 L CA -0.673 54.160 54.840 -0.011 0.000 0.853 3115 L CB 1.704 43.631 42.059 -0.220 0.000 1.215 3115 L HN 0.759 nan 8.230 nan 0.000 0.419 3116 K N 1.199 121.612 120.400 0.022 0.000 2.128 3116 K HA 0.134 4.454 4.320 -0.001 0.000 0.202 3116 K C 0.465 176.989 176.600 -0.126 0.000 1.050 3116 K CA 1.182 57.446 56.287 -0.038 0.000 0.966 3116 K CB 0.374 32.754 32.500 -0.202 0.000 0.759 3116 K HN 0.417 nan 8.250 nan 0.000 0.454 3117 H N -1.113 117.999 119.070 0.070 0.000 2.466 3117 H HA 0.233 4.788 4.556 -0.001 0.000 0.338 3117 H C -1.016 174.283 175.328 -0.049 0.000 1.091 3117 H CA -0.608 55.500 56.048 0.100 0.000 1.207 3117 H CB 0.677 30.478 29.762 0.065 0.000 1.466 3117 H HN 0.081 nan 8.280 nan 0.000 0.493 3118 W N 0.768 122.148 121.300 0.133 0.000 2.819 3118 W HA 0.468 5.128 4.660 -0.001 0.000 0.337 3118 W C 0.626 177.203 176.519 0.098 0.000 1.077 3118 W CA -0.725 56.666 57.345 0.076 0.000 1.226 3118 W CB 1.513 30.969 29.460 -0.008 0.000 1.419 3118 W HN 0.708 nan 8.180 nan 0.000 0.502 3119 G N 1.380 110.365 108.800 0.309 0.000 2.621 3119 G HA2 0.201 4.160 3.960 -0.001 0.000 0.271 3119 G HA3 0.201 4.160 3.960 -0.001 0.000 0.271 3119 G C 0.662 175.781 174.900 0.365 0.000 1.236 3119 G CA -0.352 44.897 45.100 0.248 0.000 0.958 3119 G HN 0.541 nan 8.290 nan 0.000 0.512 3120 Q N -0.269 119.686 119.800 0.259 0.000 2.451 3120 Q HA 0.244 4.584 4.340 -0.001 0.000 0.206 3120 Q C 0.810 176.977 176.000 0.278 0.000 0.947 3120 Q CA 0.944 56.900 55.803 0.254 0.000 0.937 3120 Q CB -0.235 28.590 28.738 0.145 0.000 1.025 3120 Q HN 1.785 nan 8.270 nan 0.000 0.511 3121 G N 0.278 109.215 108.800 0.229 0.000 2.719 3121 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.686 3121 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.686 3121 G C -0.935 173.942 174.900 -0.037 0.000 1.201 3121 G CA -0.240 44.784 45.100 -0.127 0.000 0.768 3121 G HN 0.194 nan 8.290 nan 0.000 0.629 3122 T N 1.993 116.530 114.554 -0.028 0.000 2.840 3122 T HA 0.496 4.846 4.350 -0.001 0.000 0.287 3122 T C 0.079 174.807 174.700 0.047 0.000 0.991 3122 T CA -0.451 61.675 62.100 0.042 0.000 0.964 3122 T CB 1.517 70.449 68.868 0.106 0.000 0.954 3122 T HN 1.126 nan 8.240 nan 0.000 0.438 3123 L N 5.644 126.878 121.223 0.018 0.000 2.418 3123 L HA 0.492 4.832 4.340 -0.001 0.000 0.274 3123 L C -0.755 176.150 176.870 0.058 0.000 1.135 3123 L CA 0.196 55.060 54.840 0.039 0.000 0.870 3123 L CB 0.317 42.374 42.059 -0.003 0.000 1.154 3123 L HN 0.420 nan 8.230 nan 0.000 0.462 3124 V N 4.865 124.859 119.914 0.133 0.000 2.350 3124 V HA 0.378 4.498 4.120 -0.001 0.000 0.285 3124 V C 0.125 176.289 176.094 0.117 0.000 1.014 3124 V CA -0.510 61.834 62.300 0.074 0.000 0.831 3124 V CB 1.360 33.156 31.823 -0.044 0.000 1.000 3124 V HN 0.853 nan 8.190 nan 0.000 0.433 3125 T N 4.872 119.472 114.554 0.077 0.000 2.744 3125 T HA 0.518 4.868 4.350 -0.001 0.000 0.291 3125 T C -0.168 174.631 174.700 0.165 0.000 0.957 3125 T CA -0.276 61.900 62.100 0.126 0.000 1.002 3125 T CB 1.356 70.262 68.868 0.062 0.000 0.919 3125 T HN 0.339 nan 8.240 nan 0.000 0.468 3126 V N 3.363 123.387 119.914 0.183 0.000 2.378 3126 V HA 0.773 4.893 4.120 -0.001 0.000 0.288 3126 V C 0.001 176.200 176.094 0.174 0.000 1.016 3126 V CA -0.503 61.890 62.300 0.156 0.000 0.840 3126 V CB 1.295 33.181 31.823 0.105 0.000 0.994 3126 V HN 0.926 nan 8.190 nan 0.000 0.431 3127 S N 2.541 118.344 115.700 0.171 0.000 2.552 3127 S HA 0.330 4.799 4.470 -0.001 0.000 0.272 3127 S C 0.867 175.445 174.600 -0.036 0.000 1.150 3127 S CA 0.147 58.392 58.200 0.075 0.000 0.849 3127 S CB 2.072 65.345 63.200 0.122 0.000 1.113 3127 S HN 0.989 nan 8.310 nan 0.000 0.458 3128 S N 2.187 117.823 115.700 -0.107 0.000 2.515 3128 S HA 0.284 4.754 4.470 -0.001 0.000 0.231 3128 S C 0.986 175.448 174.600 -0.230 0.000 0.987 3128 S CA 0.410 58.536 58.200 -0.124 0.000 0.936 3128 S CB -0.552 62.588 63.200 -0.100 0.000 0.766 3128 S HN 1.228 nan 8.310 nan 0.000 0.528 3129 A N 1.538 124.077 122.820 -0.468 0.000 2.425 3129 A HA 0.574 4.894 4.320 -0.001 0.000 0.242 3129 A C 0.423 177.664 177.584 -0.572 0.000 1.077 3129 A CA -0.341 51.269 52.037 -0.711 0.000 0.781 3129 A CB 0.196 18.392 19.000 -1.340 0.000 1.020 3129 A HN 0.387 nan 8.150 nan 0.000 0.494 3130 S N 0.128 115.658 115.700 -0.284 0.000 2.565 3130 S HA 0.453 4.923 4.470 -0.001 0.000 0.290 3130 S C 0.250 174.980 174.600 0.218 0.000 1.150 3130 S CA -0.476 57.722 58.200 -0.004 0.000 1.058 3130 S CB 1.270 64.476 63.200 0.011 0.000 1.032 3130 S HN 0.763 nan 8.310 nan 0.000 0.510 3131 T N 3.800 118.567 114.554 0.355 0.000 2.908 3131 T HA 0.200 4.550 4.350 -0.001 0.000 0.301 3131 T C 0.080 174.963 174.700 0.305 0.000 1.019 3131 T CA 0.360 62.712 62.100 0.420 0.000 1.152 3131 T CB -0.403 68.621 68.868 0.260 0.000 0.966 3131 T HN 0.690 nan 8.240 nan 0.000 0.540 3132 K N 0.974 121.588 120.400 0.358 0.000 2.572 3132 K HA 0.608 4.927 4.320 -0.001 0.000 0.263 3132 K C -0.255 176.466 176.600 0.201 0.000 0.932 3132 K CA -1.266 55.164 56.287 0.239 0.000 0.838 3132 K CB 1.060 33.658 32.500 0.163 0.000 1.366 3132 K HN 0.568 nan 8.250 nan 0.000 0.425 3133 G N 1.964 110.852 108.800 0.147 0.000 2.539 3133 G HA2 0.440 4.400 3.960 -0.001 0.000 0.258 3133 G HA3 0.440 4.400 3.960 -0.001 0.000 0.258 3133 G C -2.322 172.567 174.900 -0.019 0.000 1.202 3133 G CA -1.249 43.876 45.100 0.041 0.000 0.851 3133 G HN 0.502 nan 8.290 nan 0.000 0.556 3134 P HA 0.233 nan 4.420 nan 0.000 0.277 3134 P C -0.363 176.878 177.300 -0.098 0.000 1.240 3134 P CA -0.380 62.699 63.100 -0.036 0.000 0.798 3134 P CB 1.329 32.948 31.700 -0.135 0.000 0.979 3135 S N 0.362 115.986 115.700 -0.125 0.000 2.525 3135 S HA 0.361 4.831 4.470 -0.001 0.000 0.278 3135 S C -0.034 174.201 174.600 -0.609 0.000 1.234 3135 S CA -0.537 57.438 58.200 -0.375 0.000 1.058 3135 S CB 0.531 63.526 63.200 -0.341 0.000 0.983 3135 S HN 0.203 nan 8.310 nan 0.000 0.495 3136 V N 4.606 124.097 119.914 -0.706 0.000 2.378 3136 V HA 0.506 4.626 4.120 -0.001 0.000 0.288 3136 V C -1.120 174.622 176.094 -0.586 0.000 1.016 3136 V CA -0.565 61.424 62.300 -0.519 0.000 0.840 3136 V CB 0.424 32.086 31.823 -0.268 0.000 0.994 3136 V HN 0.726 nan 8.190 nan 0.000 0.431 3137 F N 6.018 125.988 119.950 0.032 0.000 2.522 3137 F HA 0.669 5.196 4.527 -0.001 0.000 0.324 3137 F C -2.145 173.689 175.800 0.056 0.000 1.077 3137 F CA -3.029 54.995 58.000 0.040 0.000 0.944 3137 F CB 1.738 40.763 39.000 0.041 0.000 1.175 3137 F HN 0.267 nan 8.300 nan 0.000 0.468 3138 P HA 0.220 nan 4.420 nan 0.000 0.275 3138 P C -0.900 176.508 177.300 0.180 0.000 1.227 3138 P CA -0.137 63.077 63.100 0.189 0.000 0.781 3138 P CB 1.192 32.986 31.700 0.157 0.000 0.906 3139 L N 2.306 123.636 121.223 0.178 0.000 2.321 3139 L HA 0.438 4.778 4.340 -0.001 0.000 0.272 3139 L C 0.856 177.792 176.870 0.110 0.000 1.050 3139 L CA -0.831 54.090 54.840 0.136 0.000 0.893 3139 L CB 0.639 42.784 42.059 0.143 0.000 1.272 3139 L HN 0.368 nan 8.230 nan 0.000 0.435 3140 A N 5.307 128.180 122.820 0.088 0.000 2.440 3140 A HA 0.556 4.875 4.320 -0.001 0.000 0.251 3140 A C -1.794 175.816 177.584 0.043 0.000 1.089 3140 A CA -0.921 51.160 52.037 0.073 0.000 0.779 3140 A CB -0.283 18.757 19.000 0.067 0.000 1.022 3140 A HN 0.440 nan 8.150 nan 0.000 0.492 3150 T N -0.804 113.742 114.554 -0.013 0.000 2.863 3150 T HA 0.832 5.181 4.350 -0.001 0.000 0.285 3150 T C -0.276 174.406 174.700 -0.031 0.000 1.009 3150 T CA 0.046 62.131 62.100 -0.024 0.000 0.989 3150 T CB 2.561 71.413 68.868 -0.026 0.000 1.004 3150 T HN 1.100 nan 8.240 nan 0.000 0.455 3151 A N 1.673 124.462 122.820 -0.052 0.000 2.356 3151 A HA 0.965 5.284 4.320 -0.001 0.000 0.323 3151 A C -0.148 177.376 177.584 -0.099 0.000 1.119 3151 A CA -0.967 51.033 52.037 -0.061 0.000 0.790 3151 A CB 1.200 20.166 19.000 -0.057 0.000 1.273 3151 A HN 1.521 nan 8.150 nan 0.000 0.452 3152 A N 0.821 123.593 122.820 -0.081 0.000 2.342 3152 A HA 0.781 5.100 4.320 -0.001 0.000 0.323 3152 A C -0.663 176.862 177.584 -0.100 0.000 1.125 3152 A CA -0.419 51.561 52.037 -0.095 0.000 0.785 3152 A CB 0.483 19.462 19.000 -0.035 0.000 1.221 3152 A HN 1.921 nan 8.150 nan 0.000 0.463 3153 L N -0.255 120.873 121.223 -0.160 0.000 2.403 3153 L HA 1.097 5.436 4.340 -0.001 0.000 0.253 3153 L C 0.057 176.887 176.870 -0.067 0.000 1.045 3153 L CA -0.065 54.714 54.840 -0.103 0.000 0.845 3153 L CB 1.404 43.372 42.059 -0.153 0.000 1.447 3153 L HN 1.315 nan 8.230 nan 0.000 0.411 3154 G N -1.461 107.425 108.800 0.143 0.000 2.428 3154 G HA2 0.555 4.514 3.960 -0.001 0.000 0.305 3154 G HA3 0.555 4.514 3.960 -0.001 0.000 0.305 3154 G C -2.034 173.146 174.900 0.466 0.000 1.260 3154 G CA -0.274 45.063 45.100 0.395 0.000 0.853 3154 G HN 0.815 nan 8.290 nan 0.000 0.480 3155 c N -0.425 118.423 118.600 0.414 0.000 2.535 3155 c HA 0.677 5.247 4.570 -0.001 0.000 0.319 3155 c C -0.448 173.760 174.090 0.196 0.000 1.171 3155 c CA -0.587 55.874 56.329 0.220 0.000 1.394 3155 c CB 0.746 43.281 42.510 0.040 0.000 1.990 3155 c HN 0.808 nan 8.230 nan 0.000 0.466 3156 L N 4.484 125.823 121.223 0.193 0.000 2.265 3156 L HA 0.646 4.986 4.340 -0.001 0.000 0.288 3156 L C -0.502 176.456 176.870 0.146 0.000 1.058 3156 L CA 0.338 55.302 54.840 0.206 0.000 0.809 3156 L CB 0.918 43.143 42.059 0.277 0.000 1.179 3156 L HN 0.519 nan 8.230 nan 0.000 0.429 3157 V N 6.143 126.136 119.914 0.132 0.000 2.294 3157 V HA 0.441 4.560 4.120 -0.001 0.000 0.272 3157 V C 0.049 176.265 176.094 0.203 0.000 1.027 3157 V CA -0.619 61.726 62.300 0.074 0.000 0.823 3157 V CB 0.692 32.526 31.823 0.018 0.000 1.030 3157 V HN 0.766 nan 8.190 nan 0.000 0.457 3158 K N 2.909 123.412 120.400 0.171 0.000 2.316 3158 K HA 0.483 4.803 4.320 -0.001 0.000 0.251 3158 K C -0.835 175.892 176.600 0.211 0.000 0.934 3158 K CA -0.539 55.888 56.287 0.233 0.000 0.802 3158 K CB 1.246 33.929 32.500 0.305 0.000 1.171 3158 K HN 0.579 nan 8.250 nan 0.000 0.426 3159 D N 2.036 122.530 120.400 0.155 0.000 2.778 3159 D HA -0.198 4.441 4.640 -0.001 0.000 0.246 3159 D C -1.296 175.079 176.300 0.126 0.000 1.107 3159 D CA 1.219 55.274 54.000 0.090 0.000 0.732 3159 D CB -1.413 39.447 40.800 0.101 0.000 1.055 3159 D HN 0.511 nan 8.370 nan 0.000 0.429 3160 Y N -1.434 118.901 120.300 0.058 0.000 2.598 3160 Y HA 0.825 5.374 4.550 -0.001 0.000 0.340 3160 Y C -0.941 175.102 175.900 0.237 0.000 1.038 3160 Y CA -1.718 56.371 58.100 -0.018 0.000 1.100 3160 Y CB 1.650 39.905 38.460 -0.341 0.000 1.281 3160 Y HN -0.033 nan 8.280 nan 0.000 0.488 3161 F N 2.815 122.879 119.950 0.190 0.000 2.669 3161 F HA 0.636 5.162 4.527 -0.000 0.000 0.315 3161 F C -3.132 172.927 175.800 0.431 0.000 1.109 3161 F CA -1.987 56.197 58.000 0.306 0.000 1.028 3161 F CB 2.208 41.313 39.000 0.175 0.000 1.287 3161 F HN 0.452 nan 8.300 nan 0.000 0.452 3162 P HA 0.225 nan 4.420 nan 0.000 0.306 3162 P C -0.901 176.350 177.300 -0.081 0.000 1.309 3162 P CA -0.206 62.422 63.100 -0.787 0.000 0.759 3162 P CB 0.945 32.060 31.700 -0.974 0.000 1.314 3163 E N 0.235 120.205 120.200 -0.384 0.000 2.422 3163 E HA 0.155 4.505 4.350 -0.001 0.000 0.260 3163 E C -1.769 174.766 176.600 -0.109 0.000 1.108 3163 E CA -0.747 55.513 56.400 -0.234 0.000 0.943 3163 E CB -0.469 28.964 29.700 -0.445 0.000 0.961 3163 E HN 0.419 nan 8.360 nan 0.000 0.443 3164 P HA 0.330 nan 4.420 nan 0.000 0.288 3164 P C -0.940 176.377 177.300 0.028 0.000 1.297 3164 P CA -0.642 62.451 63.100 -0.012 0.000 0.864 3164 P CB 1.403 33.080 31.700 -0.038 0.000 1.237 3165 V N -0.527 119.355 119.914 -0.054 0.000 2.769 3165 V HA 0.554 4.674 4.120 -0.001 0.000 0.312 3165 V C -0.441 175.589 176.094 -0.107 0.000 1.061 3165 V CA -0.394 61.807 62.300 -0.165 0.000 0.931 3165 V CB 2.019 33.495 31.823 -0.579 0.000 1.010 3165 V HN 0.776 nan 8.190 nan 0.000 0.433 3166 T N 4.494 118.988 114.554 -0.099 0.000 2.856 3166 T HA 0.743 5.093 4.350 -0.001 0.000 0.283 3166 T C -1.361 173.284 174.700 -0.092 0.000 1.008 3166 T CA -0.379 61.678 62.100 -0.071 0.000 0.997 3166 T CB 1.319 70.154 68.868 -0.055 0.000 0.992 3166 T HN 0.532 nan 8.240 nan 0.000 0.454 3167 V N 4.609 124.480 119.914 -0.071 0.000 2.638 3167 V HA 0.718 4.838 4.120 -0.001 0.000 0.306 3167 V C -0.013 176.031 176.094 -0.083 0.000 1.052 3167 V CA -0.793 61.439 62.300 -0.113 0.000 0.885 3167 V CB 1.799 33.569 31.823 -0.089 0.000 0.999 3167 V HN 1.108 nan 8.190 nan 0.000 0.424 3168 S N 2.609 118.217 115.700 -0.154 0.000 2.709 3168 S HA 0.842 5.312 4.470 -0.001 0.000 0.302 3168 S C -1.669 172.800 174.600 -0.218 0.000 1.127 3168 S CA -0.805 57.356 58.200 -0.065 0.000 0.905 3168 S CB 1.983 65.171 63.200 -0.019 0.000 1.151 3168 S HN 0.520 nan 8.310 nan 0.000 0.510 3169 W N 0.616 121.924 121.300 0.014 0.000 2.702 3169 W HA 0.528 5.188 4.660 -0.000 0.000 0.331 3169 W C -0.332 176.210 176.519 0.038 0.000 1.049 3169 W CA -0.271 57.097 57.345 0.038 0.000 1.230 3169 W CB 0.927 30.419 29.460 0.054 0.000 1.408 3169 W HN 0.822 nan 8.180 nan 0.000 0.492 3170 N N 1.832 120.681 118.700 0.249 0.000 2.714 3170 N HA -0.243 4.497 4.740 -0.001 0.000 0.252 3170 N C 0.197 175.751 175.510 0.074 0.000 1.014 3170 N CA 1.659 54.794 53.050 0.141 0.000 0.735 3170 N CB -1.710 36.867 38.487 0.151 0.000 0.924 3170 N HN 0.536 nan 8.380 nan 0.000 0.540 3171 S N -2.847 112.874 115.700 0.035 0.000 3.521 3171 S HA -0.151 4.319 4.470 -0.001 0.000 0.328 3171 S C 1.373 175.988 174.600 0.025 0.000 1.165 3171 S CA 1.865 60.072 58.200 0.011 0.000 0.941 3171 S CB -1.511 61.690 63.200 0.002 0.000 0.951 3171 S HN 1.660 nan 8.310 nan 0.000 0.539 3172 G N -0.683 108.149 108.800 0.052 0.000 2.194 3172 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.236 3172 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.236 3172 G C 0.801 175.736 174.900 0.059 0.000 0.987 3172 G CA 0.829 45.960 45.100 0.053 0.000 0.635 3172 G HN 1.627 nan 8.290 nan 0.000 0.520 3173 A N -0.917 121.943 122.820 0.066 0.000 2.066 3173 A HA 0.583 4.903 4.320 -0.001 0.000 0.218 3173 A C 1.102 178.728 177.584 0.071 0.000 1.157 3173 A CA 1.703 53.773 52.037 0.055 0.000 0.670 3173 A CB 0.073 19.100 19.000 0.045 0.000 0.804 3173 A HN 1.321 nan 8.150 nan 0.000 0.453 3174 L N 0.429 121.721 121.223 0.116 0.000 2.319 3174 L HA 0.537 4.876 4.340 -0.001 0.000 0.281 3174 L C 0.673 177.604 176.870 0.101 0.000 1.005 3174 L CA 0.836 55.745 54.840 0.115 0.000 0.828 3174 L CB 1.710 43.879 42.059 0.184 0.000 1.227 3174 L HN 0.242 nan 8.230 nan 0.000 0.415 3175 T N -1.078 113.495 114.554 0.032 0.000 3.010 3175 T HA 0.160 4.510 4.350 -0.001 0.000 0.253 3175 T C 0.718 175.379 174.700 -0.065 0.000 0.939 3175 T CA 0.383 62.485 62.100 0.003 0.000 0.910 3175 T CB -0.132 68.742 68.868 0.010 0.000 1.226 3175 T HN 0.476 nan 8.240 nan 0.000 0.508 3176 S N 1.161 116.822 115.700 -0.065 0.000 2.516 3176 S HA 0.447 4.917 4.470 -0.001 0.000 0.282 3176 S C 1.601 176.106 174.600 -0.158 0.000 1.286 3176 S CA 0.803 58.947 58.200 -0.093 0.000 1.066 3176 S CB -0.491 62.674 63.200 -0.058 0.000 0.884 3176 S HN 1.443 nan 8.310 nan 0.000 0.491 3177 G N 3.098 111.769 108.800 -0.214 0.000 2.159 3177 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.256 3177 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.256 3177 G C 0.069 174.704 174.900 -0.441 0.000 0.977 3177 G CA 0.096 45.024 45.100 -0.287 0.000 0.652 3177 G HN 0.968 nan 8.290 nan 0.000 0.531 3178 V N 0.840 120.495 119.914 -0.431 0.000 2.530 3178 V HA 0.533 4.653 4.120 -0.001 0.000 0.282 3178 V C 0.281 176.052 176.094 -0.538 0.000 1.048 3178 V CA -0.212 61.850 62.300 -0.396 0.000 0.997 3178 V CB 1.142 32.856 31.823 -0.181 0.000 0.987 3178 V HN 0.417 nan 8.190 nan 0.000 0.477 3179 H N 1.470 120.453 119.070 -0.145 0.000 2.800 3179 H HA 0.423 4.979 4.556 -0.001 0.000 0.322 3179 H C -0.324 174.840 175.328 -0.272 0.000 0.979 3179 H CA -0.415 55.461 56.048 -0.286 0.000 1.277 3179 H CB 1.347 30.827 29.762 -0.469 0.000 1.484 3179 H HN 0.596 nan 8.280 nan 0.000 0.512 3180 T N 4.590 119.098 114.554 -0.076 0.000 2.753 3180 T HA 0.217 4.567 4.350 -0.001 0.000 0.297 3180 T C -0.041 174.635 174.700 -0.041 0.000 0.981 3180 T CA -0.563 61.558 62.100 0.035 0.000 0.956 3180 T CB -0.109 68.817 68.868 0.097 0.000 0.936 3180 T HN 0.239 nan 8.240 nan 0.000 0.463 3181 F N 3.903 123.935 119.950 0.137 0.000 2.459 3181 F HA 0.330 4.857 4.527 -0.001 0.000 0.346 3181 F C -1.548 174.315 175.800 0.105 0.000 1.128 3181 F CA -2.211 55.854 58.000 0.109 0.000 1.268 3181 F CB -0.052 39.007 39.000 0.099 0.000 1.161 3181 F HN 0.341 nan 8.300 nan 0.000 0.583 3182 P HA 0.096 nan 4.420 nan 0.000 0.266 3182 P C -0.859 176.576 177.300 0.226 0.000 1.195 3182 P CA -0.196 63.022 63.100 0.198 0.000 0.768 3182 P CB 0.390 32.189 31.700 0.165 0.000 0.838 3183 A N 2.896 125.841 122.820 0.208 0.000 2.445 3183 A HA 0.417 4.736 4.320 -0.001 0.000 0.242 3183 A C 0.265 177.987 177.584 0.231 0.000 1.075 3183 A CA -0.215 51.970 52.037 0.246 0.000 0.777 3183 A CB -0.162 18.999 19.000 0.268 0.000 1.013 3183 A HN 0.472 nan 8.150 nan 0.000 0.493 3184 V N 0.525 120.564 119.914 0.208 0.000 2.630 3184 V HA 0.703 4.823 4.120 -0.001 0.000 0.305 3184 V C -0.262 175.905 176.094 0.122 0.000 1.046 3184 V CA -1.083 61.306 62.300 0.148 0.000 0.934 3184 V CB 1.350 33.220 31.823 0.078 0.000 1.003 3184 V HN 0.843 nan 8.190 nan 0.000 0.451 3185 L N 3.867 125.105 121.223 0.026 0.000 2.260 3185 L HA 0.471 4.810 4.340 -0.001 0.000 0.289 3185 L C 0.369 177.150 176.870 -0.149 0.000 1.057 3185 L CA 0.448 55.162 54.840 -0.210 0.000 0.811 3185 L CB 0.667 42.590 42.059 -0.227 0.000 1.184 3185 L HN 0.902 nan 8.230 nan 0.000 0.429 3186 Q N 1.933 121.630 119.800 -0.173 0.000 2.382 3186 Q HA 0.189 4.528 4.340 -0.001 0.000 0.229 3186 Q C 1.227 177.158 176.000 -0.115 0.000 1.006 3186 Q CA 0.332 56.071 55.803 -0.107 0.000 0.916 3186 Q CB 0.788 29.476 28.738 -0.083 0.000 1.235 3186 Q HN 0.818 nan 8.270 nan 0.000 0.512 3187 S N -0.644 115.009 115.700 -0.078 0.000 2.507 3187 S HA -0.152 4.318 4.470 -0.001 0.000 0.235 3187 S C 1.653 176.204 174.600 -0.082 0.000 0.988 3187 S CA 1.027 59.185 58.200 -0.071 0.000 0.944 3187 S CB -0.279 62.892 63.200 -0.049 0.000 0.762 3187 S HN 0.657 nan 8.310 nan 0.000 0.526 3188 S N 0.677 116.324 115.700 -0.090 0.000 2.561 3188 S HA 0.361 4.831 4.470 -0.001 0.000 0.225 3188 S C 1.692 176.208 174.600 -0.140 0.000 0.977 3188 S CA 0.451 58.594 58.200 -0.095 0.000 0.926 3188 S CB -0.827 62.327 63.200 -0.077 0.000 0.769 3188 S HN 1.375 nan 8.310 nan 0.000 0.533 3189 G N 0.582 109.277 108.800 -0.175 0.000 2.159 3189 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.256 3189 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.256 3189 G C -0.119 174.601 174.900 -0.301 0.000 0.977 3189 G CA 0.415 45.371 45.100 -0.240 0.000 0.652 3189 G HN 0.550 nan 8.290 nan 0.000 0.531 3190 L N -0.447 120.625 121.223 -0.251 0.000 2.331 3190 L HA 0.679 5.019 4.340 -0.001 0.000 0.275 3190 L C 0.512 177.178 176.870 -0.340 0.000 1.022 3190 L CA -1.526 53.186 54.840 -0.213 0.000 0.812 3190 L CB 1.022 43.026 42.059 -0.093 0.000 1.257 3190 L HN 0.068 nan 8.230 nan 0.000 0.435 3191 Y N 0.365 120.456 120.300 -0.348 0.000 2.316 3191 Y HA 0.435 4.984 4.550 -0.001 0.000 0.324 3191 Y C 0.574 176.210 175.900 -0.440 0.000 1.267 3191 Y CA 0.043 57.839 58.100 -0.506 0.000 1.311 3191 Y CB 1.695 39.606 38.460 -0.914 0.000 1.267 3191 Y HN 0.464 nan 8.280 nan 0.000 0.516 3192 S N 2.139 117.864 115.700 0.042 0.000 2.536 3192 S HA 0.784 5.254 4.470 -0.001 0.000 0.271 3192 S C -1.814 172.943 174.600 0.261 0.000 1.134 3192 S CA -0.663 57.649 58.200 0.186 0.000 0.897 3192 S CB 0.506 63.775 63.200 0.116 0.000 1.094 3192 S HN 0.586 nan 8.310 nan 0.000 0.473 3193 L N 1.096 122.506 121.223 0.311 0.000 2.491 3193 L HA 0.945 5.284 4.340 -0.001 0.000 0.254 3193 L C -0.715 176.294 176.870 0.231 0.000 1.048 3193 L CA -0.541 54.457 54.840 0.263 0.000 0.855 3193 L CB 1.433 43.668 42.059 0.294 0.000 1.466 3193 L HN 0.427 nan 8.230 nan 0.000 0.409 3194 S N -0.069 115.789 115.700 0.263 0.000 2.536 3194 S HA 0.786 5.256 4.470 -0.001 0.000 0.298 3194 S C -0.956 173.900 174.600 0.427 0.000 1.083 3194 S CA -0.572 57.801 58.200 0.289 0.000 0.995 3194 S CB 1.681 65.005 63.200 0.207 0.000 1.058 3194 S HN 0.840 nan 8.310 nan 0.000 0.488 3195 S N 1.921 117.852 115.700 0.384 0.000 2.473 3195 S HA 0.775 5.245 4.470 -0.001 0.000 0.307 3195 S C -0.603 174.295 174.600 0.495 0.000 1.094 3195 S CA -0.592 57.876 58.200 0.447 0.000 1.070 3195 S CB 0.490 63.964 63.200 0.456 0.000 1.019 3195 S HN 0.729 nan 8.310 nan 0.000 0.480 3196 V N 2.470 122.593 119.914 0.347 0.000 3.001 3196 V HA 1.003 5.123 4.120 -0.001 0.000 0.314 3196 V C -0.717 175.289 176.094 -0.147 0.000 1.099 3196 V CA -0.718 61.671 62.300 0.149 0.000 0.989 3196 V CB 1.517 33.477 31.823 0.229 0.000 1.040 3196 V HN 0.783 nan 8.190 nan 0.000 0.434 3197 V N 2.286 121.978 119.914 -0.371 0.000 2.851 3197 V HA 0.789 4.908 4.120 -0.001 0.000 0.307 3197 V C -0.173 175.701 176.094 -0.367 0.000 1.129 3197 V CA 0.537 62.543 62.300 -0.491 0.000 0.932 3197 V CB 2.508 33.797 31.823 -0.890 0.000 1.024 3197 V HN 1.513 nan 8.190 nan 0.000 0.426 3198 T N 3.979 118.380 114.554 -0.256 0.000 2.799 3198 T HA 0.802 5.151 4.350 -0.001 0.000 0.286 3198 T C -0.297 174.277 174.700 -0.210 0.000 0.973 3198 T CA -0.149 61.836 62.100 -0.191 0.000 1.035 3198 T CB 1.260 70.073 68.868 -0.093 0.000 0.932 3198 T HN 1.667 nan 8.240 nan 0.000 0.469 3199 V N -0.742 119.050 119.914 -0.204 0.000 3.130 3199 V HA 0.800 4.920 4.120 -0.001 0.000 0.310 3199 V C -3.184 172.866 176.094 -0.074 0.000 1.158 3199 V CA -3.387 58.820 62.300 -0.156 0.000 1.029 3199 V CB 1.499 33.156 31.823 -0.278 0.000 1.057 3199 V HN 0.629 nan 8.190 nan 0.000 0.436 3200 P HA 0.170 nan 4.420 nan 0.000 0.264 3200 P C 0.970 178.276 177.300 0.010 0.000 1.193 3200 P CA 0.552 63.653 63.100 0.001 0.000 0.763 3200 P CB 0.932 32.645 31.700 0.022 0.000 0.810 3201 S N 1.314 117.015 115.700 0.002 0.000 2.447 3201 S HA -0.139 4.330 4.470 -0.001 0.000 0.233 3201 S C 1.634 176.250 174.600 0.026 0.000 1.006 3201 S CA 1.264 59.469 58.200 0.008 0.000 0.957 3201 S CB -1.145 62.056 63.200 0.001 0.000 0.773 3201 S HN 0.487 nan 8.310 nan 0.000 0.507 3202 S N 0.945 116.661 115.700 0.027 0.000 2.515 3202 S HA 0.081 4.551 4.470 -0.001 0.000 0.231 3202 S C 1.709 176.336 174.600 0.045 0.000 0.987 3202 S CA 0.714 58.932 58.200 0.030 0.000 0.936 3202 S CB -0.454 62.759 63.200 0.022 0.000 0.766 3202 S HN 0.525 nan 8.310 nan 0.000 0.528 3203 S N 0.651 116.392 115.700 0.069 0.000 2.501 3203 S HA 0.288 4.758 4.470 -0.001 0.000 0.220 3203 S C 0.584 175.268 174.600 0.141 0.000 0.997 3203 S CA -0.464 57.798 58.200 0.103 0.000 0.919 3203 S CB -0.608 62.687 63.200 0.159 0.000 0.778 3203 S HN 0.548 nan 8.310 nan 0.000 0.523 3204 L N 1.295 122.600 121.223 0.137 0.000 2.456 3204 L HA 0.382 4.722 4.340 -0.001 0.000 0.272 3204 L C 1.732 178.654 176.870 0.086 0.000 1.189 3204 L CA 0.417 55.343 54.840 0.143 0.000 0.846 3204 L CB 0.188 42.306 42.059 0.100 0.000 1.111 3204 L HN 0.406 nan 8.230 nan 0.000 0.475 3205 G N 1.199 110.047 108.800 0.080 0.000 2.253 3205 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.251 3205 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.251 3205 G C 0.736 175.652 174.900 0.027 0.000 0.998 3205 G CA 0.792 45.920 45.100 0.047 0.000 0.621 3205 G HN 0.751 nan 8.290 nan 0.000 0.524 3206 T N -2.945 111.622 114.554 0.022 0.000 3.182 3206 T HA 0.452 4.801 4.350 -0.001 0.000 0.244 3206 T C 0.909 175.581 174.700 -0.047 0.000 0.981 3206 T CA 1.156 63.253 62.100 -0.005 0.000 1.182 3206 T CB 0.164 69.032 68.868 -0.000 0.000 1.043 3206 T HN 0.499 nan 8.240 nan 0.000 0.424 3207 Q N 3.625 123.378 119.800 -0.079 0.000 2.286 3207 Q HA 0.423 4.763 4.340 -0.001 0.000 0.257 3207 Q C -0.268 175.499 176.000 -0.387 0.000 0.941 3207 Q CA -0.163 55.488 55.803 -0.254 0.000 0.912 3207 Q CB 0.836 29.372 28.738 -0.338 0.000 1.192 3207 Q HN 0.625 nan 8.270 nan 0.000 0.410 3208 T N 1.731 116.070 114.554 -0.359 0.000 2.882 3208 T HA 0.499 4.849 4.350 -0.001 0.000 0.287 3208 T C -0.798 173.662 174.700 -0.401 0.000 0.992 3208 T CA -0.415 61.539 62.100 -0.243 0.000 1.076 3208 T CB 0.424 69.238 68.868 -0.090 0.000 0.961 3208 T HN 0.443 nan 8.240 nan 0.000 0.490 3209 Y N 1.907 122.282 120.300 0.124 0.000 2.331 3209 Y HA 0.620 5.170 4.550 -0.001 0.000 0.334 3209 Y C -0.355 175.710 175.900 0.276 0.000 0.960 3209 Y CA -1.401 56.834 58.100 0.225 0.000 1.130 3209 Y CB 1.356 39.945 38.460 0.216 0.000 1.164 3209 Y HN 0.592 nan 8.280 nan 0.000 0.458 3210 I N 3.697 124.496 120.570 0.382 0.000 2.436 3210 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 3210 I C -0.522 175.537 176.117 -0.097 0.000 1.010 3210 I CA -0.705 60.678 61.300 0.139 0.000 1.098 3210 I CB 1.271 39.297 38.000 0.043 0.000 1.266 3210 I HN 0.688 nan 8.210 nan 0.000 0.434 3211 c N 3.114 121.391 118.600 -0.539 0.000 2.347 3211 c HA 0.631 5.201 4.570 -0.001 0.000 0.353 3211 c C -0.082 173.679 174.090 -0.548 0.000 1.273 3211 c CA -0.848 54.800 56.329 -1.135 0.000 1.861 3211 c CB -0.951 40.661 42.510 -1.497 0.000 2.420 3211 c HN 0.825 nan 8.230 nan 0.000 0.542 3212 N N 2.104 120.525 118.700 -0.465 0.000 2.425 3212 N HA 0.595 5.334 4.740 -0.001 0.000 0.268 3212 N C -1.010 174.346 175.510 -0.256 0.000 0.991 3212 N CA -0.519 52.371 53.050 -0.267 0.000 0.931 3212 N CB 1.707 40.090 38.487 -0.173 0.000 1.130 3212 N HN 0.645 nan 8.380 nan 0.000 0.493 3213 V N 1.884 121.676 119.914 -0.204 0.000 2.448 3213 V HA 0.401 4.520 4.120 -0.001 0.000 0.295 3213 V C -0.472 175.543 176.094 -0.132 0.000 1.025 3213 V CA -0.826 61.365 62.300 -0.182 0.000 0.859 3213 V CB 1.374 33.079 31.823 -0.196 0.000 0.988 3213 V HN 0.695 nan 8.190 nan 0.000 0.431 3214 N N 1.988 120.619 118.700 -0.115 0.000 2.407 3214 N HA 0.344 5.083 4.740 -0.001 0.000 0.277 3214 N C -0.885 174.595 175.510 -0.049 0.000 0.995 3214 N CA -0.490 52.514 53.050 -0.077 0.000 0.903 3214 N CB 1.033 39.476 38.487 -0.073 0.000 1.218 3214 N HN 0.830 nan 8.380 nan 0.000 0.487 3215 H N 3.631 122.613 119.070 -0.146 0.000 2.736 3215 H HA 0.168 4.724 4.556 -0.001 0.000 0.271 3215 H C 0.516 175.793 175.328 -0.085 0.000 1.184 3215 H CA -0.276 55.684 56.048 -0.147 0.000 1.378 3215 H CB 0.959 30.623 29.762 -0.162 0.000 1.428 3215 H HN 0.677 nan 8.280 nan 0.000 0.500 3216 K N 4.288 124.516 120.400 -0.288 0.000 2.063 3216 K HA -0.059 4.261 4.320 -0.001 0.000 0.208 3216 K C -1.034 175.386 176.600 -0.300 0.000 1.048 3216 K CA 1.196 57.342 56.287 -0.236 0.000 0.928 3216 K CB -0.393 32.005 32.500 -0.170 0.000 0.713 3216 K HN 0.405 nan 8.250 nan 0.000 0.442 3217 P HA -0.152 nan 4.420 nan 0.000 0.216 3217 P C 0.976 178.161 177.300 -0.192 0.000 1.150 3217 P CA 1.779 64.665 63.100 -0.357 0.000 0.843 3217 P CB 0.031 31.455 31.700 -0.461 0.000 0.787 3218 S N -2.990 112.605 115.700 -0.175 0.000 2.540 3218 S HA 0.146 4.616 4.470 -0.001 0.000 0.218 3218 S C 0.850 175.466 174.600 0.025 0.000 0.977 3218 S CA 0.026 58.261 58.200 0.059 0.000 0.918 3218 S CB -1.018 62.347 63.200 0.275 0.000 0.806 3218 S HN 0.013 nan 8.310 nan 0.000 0.496 3219 N N 1.161 119.837 118.700 -0.040 0.000 2.740 3219 N HA -0.167 4.572 4.740 -0.001 0.000 0.248 3219 N C -0.613 174.895 175.510 -0.002 0.000 1.062 3219 N CA 1.201 54.234 53.050 -0.029 0.000 0.704 3219 N CB -1.913 36.562 38.487 -0.019 0.000 0.968 3219 N HN 0.634 nan 8.380 nan 0.000 0.547 3220 T N 0.182 114.749 114.554 0.022 0.000 2.855 3220 T HA 0.569 4.919 4.350 -0.001 0.000 0.281 3220 T C -0.977 173.721 174.700 -0.004 0.000 1.007 3220 T CA -0.520 61.596 62.100 0.026 0.000 1.009 3220 T CB 0.977 69.882 68.868 0.062 0.000 0.983 3220 T HN 0.186 nan 8.240 nan 0.000 0.455 3221 K N 3.998 124.382 120.400 -0.026 0.000 2.565 3221 K HA 0.553 4.873 4.320 -0.001 0.000 0.249 3221 K C -1.776 174.787 176.600 -0.060 0.000 0.958 3221 K CA -0.544 55.714 56.287 -0.048 0.000 0.806 3221 K CB 1.858 34.331 32.500 -0.046 0.000 1.194 3221 K HN 0.504 nan 8.250 nan 0.000 0.434 3222 V N 3.115 122.978 119.914 -0.086 0.000 2.604 3222 V HA 0.432 4.552 4.120 -0.001 0.000 0.305 3222 V C -0.671 175.354 176.094 -0.114 0.000 1.043 3222 V CA -0.960 61.282 62.300 -0.097 0.000 0.888 3222 V CB 2.115 33.867 31.823 -0.119 0.000 0.995 3222 V HN 0.604 nan 8.190 nan 0.000 0.429 3223 D N 3.240 123.582 120.400 -0.096 0.000 2.308 3223 D HA 0.502 5.141 4.640 -0.001 0.000 0.242 3223 D C -0.569 175.678 176.300 -0.087 0.000 1.059 3223 D CA -0.551 53.388 54.000 -0.102 0.000 0.830 3223 D CB 2.520 43.277 40.800 -0.071 0.000 1.161 3223 D HN 0.367 nan 8.370 nan 0.000 0.494 3224 K N 1.727 122.062 120.400 -0.107 0.000 2.535 3224 K HA 0.191 4.511 4.320 -0.001 0.000 0.253 3224 K C -0.610 175.985 176.600 -0.008 0.000 0.953 3224 K CA -0.701 55.549 56.287 -0.061 0.000 0.863 3224 K CB 1.208 33.661 32.500 -0.078 0.000 1.111 3224 K HN 0.099 nan 8.250 nan 0.000 0.431 3225 K N 3.116 123.535 120.400 0.033 0.000 2.379 3225 K HA 0.198 4.517 4.320 -0.001 0.000 0.284 3225 K C -0.933 175.744 176.600 0.128 0.000 1.044 3225 K CA -0.344 55.996 56.287 0.087 0.000 0.974 3225 K CB 0.562 33.103 32.500 0.067 0.000 0.962 3225 K HN 0.326 nan 8.250 nan 0.000 0.474 3226 V N 5.125 125.164 119.914 0.209 0.000 2.313 3226 V HA 0.244 4.364 4.120 -0.001 0.000 0.278 3226 V C -0.314 175.905 176.094 0.208 0.000 1.017 3226 V CA -0.634 61.799 62.300 0.221 0.000 0.823 3226 V CB 1.017 33.026 31.823 0.312 0.000 1.010 3226 V HN 0.835 nan 8.190 nan 0.000 0.443 3227 E N 5.116 125.405 120.200 0.148 0.000 2.221 3227 E HA 0.474 4.824 4.350 -0.001 0.000 0.268 3227 E C -2.604 174.057 176.600 0.101 0.000 0.933 3227 E CA -2.275 54.202 56.400 0.127 0.000 0.809 3227 E CB 2.096 31.853 29.700 0.096 0.000 1.190 3227 E HN 0.416 nan 8.360 nan 0.000 0.406 3228 P HA -0.048 nan 4.420 nan 0.000 0.264 3228 P C -0.438 176.895 177.300 0.054 0.000 1.229 3228 P CA 0.363 63.502 63.100 0.065 0.000 0.780 3228 P CB 0.348 32.084 31.700 0.060 0.000 0.808 3229 K N 0.000 120.429 120.400 0.049 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 32.520 32.500 0.033 0.000 1.064 3229 K HN 0.000 nan 8.250 nan 0.000 0.543