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 2nxz_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 0.000 176.444 176.600 -0.259 0.000 1.382 3001 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 3001 E CB 0.000 29.703 29.700 0.004 0.000 0.812 3002 V N 2.198 121.725 119.914 -0.645 0.000 2.581 3002 V HA 0.450 4.570 4.120 -0.001 0.000 0.303 3002 V C -1.090 174.771 176.094 -0.389 0.000 1.041 3002 V CA -0.443 61.546 62.300 -0.518 0.000 0.907 3002 V CB 1.897 33.298 31.823 -0.702 0.000 0.994 3002 V HN 0.521 nan 8.190 nan 0.000 0.442 3003 Q N 5.029 124.719 119.800 -0.183 0.000 2.271 3003 Q HA 0.618 4.957 4.340 -0.001 0.000 0.258 3003 Q C -1.094 174.875 176.000 -0.052 0.000 0.936 3003 Q CA 0.009 55.763 55.803 -0.080 0.000 0.909 3003 Q CB 1.787 30.499 28.738 -0.043 0.000 1.253 3003 Q HN 0.697 nan 8.270 nan 0.000 0.440 3004 L N 2.517 123.739 121.223 -0.003 0.000 2.276 3004 L HA 0.570 4.909 4.340 -0.001 0.000 0.286 3004 L C -0.859 176.017 176.870 0.011 0.000 1.024 3004 L CA -0.959 53.877 54.840 -0.005 0.000 0.826 3004 L CB 1.184 43.253 42.059 0.018 0.000 1.211 3004 L HN 0.264 nan 8.230 nan 0.000 0.422 3005 V N 3.334 123.238 119.914 -0.016 0.000 2.357 3005 V HA 0.316 4.436 4.120 -0.001 0.000 0.284 3005 V C 0.120 176.213 176.094 -0.001 0.000 1.018 3005 V CA -0.667 61.634 62.300 0.002 0.000 0.841 3005 V CB 1.694 33.511 31.823 -0.010 0.000 0.991 3005 V HN 0.707 nan 8.190 nan 0.000 0.437 3006 E N 2.094 122.314 120.200 0.035 0.000 2.280 3006 E HA 0.493 4.842 4.350 -0.001 0.000 0.264 3006 E C 0.072 176.702 176.600 0.049 0.000 1.064 3006 E CA -0.487 55.950 56.400 0.061 0.000 0.900 3006 E CB 1.439 31.209 29.700 0.117 0.000 1.123 3006 E HN 0.774 nan 8.360 nan 0.000 0.418 3007 S N -0.065 115.671 115.700 0.061 0.000 2.634 3007 S HA 0.384 4.853 4.470 -0.001 0.000 0.261 3007 S C 0.604 175.223 174.600 0.032 0.000 1.271 3007 S CA -0.680 57.542 58.200 0.037 0.000 0.985 3007 S CB 0.936 64.158 63.200 0.037 0.000 0.968 3007 S HN 0.593 nan 8.310 nan 0.000 0.568 3008 G N -0.450 108.358 108.800 0.013 0.000 2.616 3008 G HA2 0.519 4.479 3.960 -0.001 0.000 0.268 3008 G HA3 0.519 4.479 3.960 -0.001 0.000 0.268 3008 G C 0.160 175.057 174.900 -0.004 0.000 1.213 3008 G CA -0.567 44.534 45.100 0.002 0.000 0.926 3008 G HN 1.202 nan 8.290 nan 0.000 0.523 3009 A N -0.034 122.777 122.820 -0.015 0.000 2.531 3009 A HA 0.428 4.748 4.320 -0.001 0.000 0.236 3009 A C 0.398 177.966 177.584 -0.028 0.000 1.062 3009 A CA 0.253 52.278 52.037 -0.021 0.000 0.760 3009 A CB 0.140 19.117 19.000 -0.038 0.000 0.995 3009 A HN 0.568 nan 8.150 nan 0.000 0.501 3010 E N 0.838 121.022 120.200 -0.026 0.000 2.227 3010 E HA 0.556 4.906 4.350 -0.001 0.000 0.268 3010 E C -1.299 175.294 176.600 -0.012 0.000 0.907 3010 E CA -0.700 55.684 56.400 -0.027 0.000 0.786 3010 E CB 2.061 31.732 29.700 -0.048 0.000 1.191 3010 E HN 0.318 nan 8.360 nan 0.000 0.411 3011 V N 2.642 122.559 119.914 0.005 0.000 2.483 3011 V HA 0.417 4.537 4.120 -0.001 0.000 0.297 3011 V C -0.303 175.837 176.094 0.077 0.000 1.027 3011 V CA -0.868 61.463 62.300 0.052 0.000 0.855 3011 V CB 1.669 33.524 31.823 0.054 0.000 0.995 3011 V HN 0.452 nan 8.190 nan 0.000 0.424 3012 K N 3.004 123.464 120.400 0.100 0.000 2.469 3012 K HA 0.600 4.920 4.320 -0.001 0.000 0.254 3012 K C -0.961 175.692 176.600 0.089 0.000 0.939 3012 K CA -1.010 55.318 56.287 0.069 0.000 0.812 3012 K CB 2.666 35.183 32.500 0.028 0.000 1.301 3012 K HN 0.391 nan 8.250 nan 0.000 0.433 3013 K N 1.623 122.057 120.400 0.056 0.000 2.185 3013 K HA 0.338 4.657 4.320 -0.001 0.000 0.271 3013 K C -2.393 174.223 176.600 0.027 0.000 1.013 3013 K CA -2.158 54.152 56.287 0.038 0.000 0.943 3013 K CB 0.036 32.547 32.500 0.018 0.000 0.998 3013 K HN 0.259 nan 8.250 nan 0.000 0.468 3014 P HA 0.023 nan 4.420 nan 0.000 0.265 3014 P C 0.690 177.994 177.300 0.006 0.000 1.193 3014 P CA 0.661 63.772 63.100 0.017 0.000 0.765 3014 P CB 0.471 32.179 31.700 0.014 0.000 0.823 3015 G N 1.194 109.996 108.800 0.002 0.000 2.254 3015 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.225 3015 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.225 3015 G C 0.592 175.484 174.900 -0.013 0.000 1.003 3015 G CA 0.015 45.111 45.100 -0.006 0.000 0.622 3015 G HN 0.577 nan 8.290 nan 0.000 0.507 3016 S N 0.264 115.957 115.700 -0.012 0.000 2.634 3016 S HA 0.683 5.152 4.470 -0.001 0.000 0.261 3016 S C 0.738 175.317 174.600 -0.036 0.000 1.271 3016 S CA 0.405 58.593 58.200 -0.020 0.000 0.985 3016 S CB 1.290 64.482 63.200 -0.013 0.000 0.968 3016 S HN 1.510 nan 8.310 nan 0.000 0.568 3017 S N -0.477 115.193 115.700 -0.049 0.000 2.689 3017 S HA 0.820 5.290 4.470 -0.001 0.000 0.306 3017 S C -0.804 173.744 174.600 -0.086 0.000 1.104 3017 S CA -0.753 57.403 58.200 -0.073 0.000 0.973 3017 S CB 1.561 64.713 63.200 -0.079 0.000 1.121 3017 S HN 0.568 nan 8.310 nan 0.000 0.523 3018 V N 0.316 120.156 119.914 -0.124 0.000 2.971 3018 V HA 0.742 4.861 4.120 -0.001 0.000 0.309 3018 V C -1.579 174.409 176.094 -0.177 0.000 1.130 3018 V CA -0.749 61.463 62.300 -0.147 0.000 0.964 3018 V CB 2.166 33.877 31.823 -0.186 0.000 1.029 3018 V HN 1.089 nan 8.190 nan 0.000 0.427 3019 K N 4.834 125.146 120.400 -0.147 0.000 2.579 3019 K HA 0.689 5.008 4.320 -0.001 0.000 0.250 3019 K C -1.097 175.444 176.600 -0.098 0.000 0.952 3019 K CA -0.543 55.663 56.287 -0.135 0.000 0.857 3019 K CB 1.751 34.197 32.500 -0.089 0.000 1.123 3019 K HN 0.745 nan 8.250 nan 0.000 0.433 3020 V N 0.833 120.636 119.914 -0.185 0.000 2.612 3020 V HA 0.754 4.874 4.120 -0.001 0.000 0.301 3020 V C -0.248 175.842 176.094 -0.007 0.000 1.046 3020 V CA -0.497 61.731 62.300 -0.119 0.000 0.946 3020 V CB 1.390 33.090 31.823 -0.206 0.000 1.003 3020 V HN 0.780 nan 8.190 nan 0.000 0.459 3021 S N 2.380 118.139 115.700 0.099 0.000 2.634 3021 S HA 0.777 5.247 4.470 -0.001 0.000 0.296 3021 S C -0.698 173.964 174.600 0.103 0.000 1.104 3021 S CA -0.564 57.646 58.200 0.016 0.000 0.920 3021 S CB 1.658 64.748 63.200 -0.184 0.000 1.111 3021 S HN 1.745 nan 8.310 nan 0.000 0.493 3022 c N 1.960 120.528 118.600 -0.052 0.000 2.620 3022 c HA 0.708 5.278 4.570 -0.001 0.000 0.356 3022 c C -0.863 173.099 174.090 -0.214 0.000 1.082 3022 c CA -0.516 55.758 56.329 -0.092 0.000 1.293 3022 c CB 0.200 42.612 42.510 -0.162 0.000 1.836 3022 c HN 1.088 nan 8.230 nan 0.000 0.453 3023 K N 4.402 124.701 120.400 -0.169 0.000 2.276 3023 K HA 0.693 5.013 4.320 -0.001 0.000 0.285 3023 K C -0.070 176.435 176.600 -0.158 0.000 1.062 3023 K CA 0.123 56.297 56.287 -0.188 0.000 0.918 3023 K CB 0.978 33.395 32.500 -0.138 0.000 1.055 3023 K HN 0.834 nan 8.250 nan 0.000 0.477 3024 A N 3.719 126.433 122.820 -0.177 0.000 2.260 3024 A HA 0.528 4.848 4.320 -0.001 0.000 0.308 3024 A C -0.719 176.820 177.584 -0.075 0.000 1.254 3024 A CA -0.512 51.477 52.037 -0.079 0.000 0.874 3024 A CB 0.573 19.619 19.000 0.076 0.000 1.153 3024 A HN 0.713 nan 8.150 nan 0.000 0.527 3025 S N 0.464 116.117 115.700 -0.078 0.000 2.568 3025 S HA 0.786 5.256 4.470 -0.001 0.000 0.302 3025 S C 0.969 175.523 174.600 -0.078 0.000 1.082 3025 S CA 0.231 58.390 58.200 -0.070 0.000 1.009 3025 S CB 1.726 64.889 63.200 -0.062 0.000 1.069 3025 S HN 2.096 nan 8.310 nan 0.000 0.500 3026 G N 1.211 109.981 108.800 -0.050 0.000 2.238 3026 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.217 3026 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.217 3026 G C -0.313 174.574 174.900 -0.022 0.000 0.996 3026 G CA 0.278 45.351 45.100 -0.045 0.000 0.632 3026 G HN 0.651 nan 8.290 nan 0.000 0.503 3027 D N -0.891 119.504 120.400 -0.008 0.000 2.744 3027 D HA 0.587 5.227 4.640 -0.001 0.000 0.304 3027 D C -0.282 176.118 176.300 0.168 0.000 1.179 3027 D CA 0.252 54.303 54.000 0.085 0.000 1.024 3027 D CB 0.871 41.748 40.800 0.129 0.000 1.453 3027 D HN -0.032 nan 8.370 nan 0.000 0.529 3028 T N 1.801 116.524 114.554 0.282 0.000 2.738 3028 T HA 0.075 4.425 4.350 -0.001 0.000 0.293 3028 T C 1.113 176.071 174.700 0.430 0.000 0.913 3028 T CA -0.141 62.143 62.100 0.307 0.000 1.103 3028 T CB -0.156 68.872 68.868 0.267 0.000 0.880 3028 T HN 0.240 nan 8.240 nan 0.000 0.526 3029 F N 4.528 124.605 119.950 0.211 0.000 2.087 3029 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 3029 F C 1.925 177.935 175.800 0.349 0.000 1.100 3029 F CA 1.533 59.693 58.000 0.265 0.000 1.226 3029 F CB -0.267 38.828 39.000 0.158 0.000 0.983 3029 F HN 0.713 nan 8.300 nan 0.000 0.479 3030 I N -1.679 119.049 120.570 0.264 0.000 3.444 3030 I HA -0.019 4.150 4.170 -0.001 0.000 0.287 3030 I C 1.457 177.627 176.117 0.089 0.000 1.302 3030 I CA 0.739 62.108 61.300 0.115 0.000 1.368 3030 I CB -0.565 37.523 38.000 0.147 0.000 1.048 3030 I HN 0.082 nan 8.210 nan 0.000 0.487 3031 R N -0.124 120.449 120.500 0.123 0.000 2.334 3031 R HA 0.220 4.560 4.340 -0.001 0.000 0.220 3031 R C -0.718 175.363 176.300 -0.365 0.000 0.917 3031 R CA 0.089 56.134 56.100 -0.091 0.000 1.073 3031 R CB 0.062 30.338 30.300 -0.040 0.000 1.056 3031 R HN 0.321 nan 8.270 nan 0.000 0.506 3032 Y N -0.043 120.105 120.300 -0.254 0.000 2.468 3032 Y HA 0.234 4.784 4.550 -0.001 0.000 0.342 3032 Y C 0.450 175.979 175.900 -0.620 0.000 1.021 3032 Y CA -1.079 56.714 58.100 -0.512 0.000 1.079 3032 Y CB 1.877 39.918 38.460 -0.697 0.000 1.226 3032 Y HN -0.121 nan 8.280 nan 0.000 0.460 3033 S N 1.733 117.125 115.700 -0.514 0.000 2.549 3033 S HA 0.805 5.275 4.470 -0.001 0.000 0.297 3033 S C -1.210 173.004 174.600 -0.642 0.000 1.115 3033 S CA -0.638 57.339 58.200 -0.372 0.000 1.059 3033 S CB 0.841 63.953 63.200 -0.147 0.000 1.046 3033 S HN 0.374 nan 8.310 nan 0.000 0.506 3034 F N 0.259 120.166 119.950 -0.072 0.000 2.546 3034 F HA 0.654 5.181 4.527 -0.001 0.000 0.320 3034 F C 0.583 176.314 175.800 -0.115 0.000 1.076 3034 F CA -0.545 57.378 58.000 -0.128 0.000 0.928 3034 F CB 2.711 41.626 39.000 -0.142 0.000 1.189 3034 F HN 0.560 nan 8.300 nan 0.000 0.465 3035 T N 0.772 115.294 114.554 -0.053 0.000 2.900 3035 T HA 0.383 4.733 4.350 -0.001 0.000 0.295 3035 T C -1.677 172.887 174.700 -0.226 0.000 1.044 3035 T CA -0.719 61.329 62.100 -0.087 0.000 0.995 3035 T CB 1.074 69.911 68.868 -0.053 0.000 1.072 3035 T HN 0.404 nan 8.240 nan 0.000 0.473 3036 W N 1.558 122.796 121.300 -0.103 0.000 2.529 3036 W HA 0.697 5.357 4.660 -0.000 0.000 0.321 3036 W C -0.923 175.590 176.519 -0.010 0.000 1.047 3036 W CA -0.554 56.790 57.345 -0.001 0.000 1.216 3036 W CB 1.447 30.942 29.460 0.057 0.000 1.357 3036 W HN 0.323 nan 8.180 nan 0.000 0.489 3037 V N 4.278 124.417 119.914 0.374 0.000 2.638 3037 V HA 0.590 4.710 4.120 -0.001 0.000 0.306 3037 V C -0.233 176.106 176.094 0.409 0.000 1.052 3037 V CA -1.294 61.231 62.300 0.375 0.000 0.885 3037 V CB 1.762 33.865 31.823 0.466 0.000 0.999 3037 V HN 0.599 nan 8.190 nan 0.000 0.424 3038 R N 3.231 123.859 120.500 0.214 0.000 2.892 3038 R HA 0.850 5.190 4.340 -0.001 0.000 0.265 3038 R C -1.009 175.325 176.300 0.057 0.000 1.025 3038 R CA -0.949 55.117 56.100 -0.056 0.000 0.982 3038 R CB 2.308 32.242 30.300 -0.609 0.000 1.185 3038 R HN 0.627 nan 8.270 nan 0.000 0.484 3039 Q N 1.481 121.275 119.800 -0.010 0.000 2.350 3039 Q HA 0.422 4.761 4.340 -0.001 0.000 0.255 3039 Q C -1.451 174.562 176.000 0.021 0.000 0.951 3039 Q CA -0.513 55.338 55.803 0.081 0.000 0.751 3039 Q CB 2.131 31.006 28.738 0.228 0.000 1.296 3039 Q HN 0.859 nan 8.270 nan 0.000 0.453 3040 A N 4.906 127.741 122.820 0.025 0.000 2.445 3040 A HA 0.475 4.795 4.320 -0.001 0.000 0.242 3040 A C -2.203 175.418 177.584 0.062 0.000 1.075 3040 A CA -0.995 51.066 52.037 0.040 0.000 0.777 3040 A CB -0.179 18.849 19.000 0.048 0.000 1.013 3040 A HN 0.588 nan 8.150 nan 0.000 0.493 3041 P HA 0.112 nan 4.420 nan 0.000 0.261 3041 P C 0.971 178.318 177.300 0.077 0.000 1.183 3041 P CA 1.738 64.888 63.100 0.083 0.000 0.761 3041 P CB 0.406 32.170 31.700 0.107 0.000 0.785 3042 G N 1.568 110.412 108.800 0.073 0.000 2.205 3042 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.261 3042 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.261 3042 G C 0.274 175.207 174.900 0.056 0.000 0.980 3042 G CA -0.007 45.131 45.100 0.064 0.000 0.632 3042 G HN 0.556 nan 8.290 nan 0.000 0.533 3043 Q N 0.021 119.856 119.800 0.059 0.000 2.427 3043 Q HA 0.664 5.004 4.340 -0.001 0.000 0.232 3043 Q C 0.958 176.993 176.000 0.059 0.000 1.018 3043 Q CA 0.087 55.922 55.803 0.053 0.000 0.965 3043 Q CB 0.781 29.550 28.738 0.051 0.000 1.232 3043 Q HN 0.450 nan 8.270 nan 0.000 0.510 3044 G N -0.361 108.473 108.800 0.057 0.000 2.525 3044 G HA2 0.530 4.490 3.960 -0.001 0.000 0.287 3044 G HA3 0.530 4.490 3.960 -0.001 0.000 0.287 3044 G C -0.526 174.430 174.900 0.093 0.000 1.350 3044 G CA -0.667 44.471 45.100 0.064 0.000 1.039 3044 G HN 0.342 nan 8.290 nan 0.000 0.513 3045 L N 0.025 121.313 121.223 0.108 0.000 2.380 3045 L HA 0.379 4.718 4.340 -0.001 0.000 0.273 3045 L C 0.384 177.366 176.870 0.188 0.000 1.138 3045 L CA -0.077 54.864 54.840 0.168 0.000 0.832 3045 L CB 1.079 43.246 42.059 0.180 0.000 1.124 3045 L HN 0.517 nan 8.230 nan 0.000 0.454 3046 E N 2.638 122.973 120.200 0.226 0.000 2.216 3046 E HA 0.118 4.467 4.350 -0.001 0.000 0.260 3046 E C -1.508 175.307 176.600 0.359 0.000 0.880 3046 E CA -0.804 55.748 56.400 0.254 0.000 0.765 3046 E CB 1.170 30.980 29.700 0.183 0.000 1.174 3046 E HN 0.498 nan 8.360 nan 0.000 0.417 3047 W N 6.524 127.952 121.300 0.215 0.000 2.308 3047 W HA 0.070 4.730 4.660 -0.001 0.000 0.324 3047 W C 0.389 177.073 176.519 0.275 0.000 1.387 3047 W CA 0.315 57.797 57.345 0.229 0.000 1.250 3047 W CB 0.604 30.174 29.460 0.183 0.000 1.257 3047 W HN 0.706 nan 8.180 nan 0.000 0.554 3048 M N 4.554 124.043 119.600 -0.185 0.000 2.615 3048 M HA 0.350 4.829 4.480 -0.001 0.000 0.262 3048 M C 0.970 176.941 176.300 -0.549 0.000 1.198 3048 M CA 0.904 56.107 55.300 -0.162 0.000 1.165 3048 M CB 0.256 32.884 32.600 0.046 0.000 1.310 3048 M HN 0.530 nan 8.290 nan 0.000 0.494 3049 G N 0.725 108.799 108.800 -1.211 0.000 2.321 3049 G HA2 0.400 4.360 3.960 -0.001 0.000 0.298 3049 G HA3 0.400 4.360 3.960 -0.001 0.000 0.298 3049 G C -2.005 172.516 174.900 -0.631 0.000 1.385 3049 G CA -0.947 43.481 45.100 -1.119 0.000 0.856 3049 G HN 0.193 nan 8.290 nan 0.000 0.584 3050 R N -0.409 119.949 120.500 -0.236 0.000 2.584 3050 R HA 0.688 5.028 4.340 -0.001 0.000 0.276 3050 R C -1.665 174.652 176.300 0.028 0.000 1.046 3050 R CA -0.888 55.238 56.100 0.045 0.000 0.906 3050 R CB 1.909 32.392 30.300 0.305 0.000 1.215 3050 R HN 0.746 nan 8.270 nan 0.000 0.449 3051 I N 5.525 126.141 120.570 0.077 0.000 2.354 3051 I HA 0.366 4.535 4.170 -0.001 0.000 0.292 3051 I C -0.573 175.585 176.117 0.070 0.000 0.989 3051 I CA -1.015 60.315 61.300 0.051 0.000 1.188 3051 I CB 1.252 39.319 38.000 0.113 0.000 1.342 3051 I HN 0.673 nan 8.210 nan 0.000 0.457 3052 I N 7.953 128.540 120.570 0.028 0.000 2.311 3052 I HA 0.049 4.219 4.170 -0.001 0.000 0.297 3052 I C 1.320 177.432 176.117 -0.009 0.000 1.131 3052 I CA 0.051 61.365 61.300 0.023 0.000 1.289 3052 I CB 0.679 38.647 38.000 -0.055 0.000 1.446 3052 I HN 0.684 nan 8.210 nan 0.000 0.524 3053 T N 5.079 119.650 114.554 0.027 0.000 2.746 3053 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 3053 T C 1.888 176.590 174.700 0.004 0.000 1.039 3053 T CA 1.357 63.465 62.100 0.013 0.000 1.142 3053 T CB -0.093 68.728 68.868 -0.077 0.000 0.866 3053 T HN 0.589 nan 8.240 nan 0.000 0.444 3054 I N 0.204 120.760 120.570 -0.023 0.000 2.361 3054 I HA -0.084 4.086 4.170 -0.001 0.000 0.251 3054 I C 1.507 177.584 176.117 -0.067 0.000 1.133 3054 I CA 1.223 62.501 61.300 -0.036 0.000 1.413 3054 I CB -0.003 37.958 38.000 -0.065 0.000 1.073 3054 I HN 0.090 nan 8.210 nan 0.000 0.424 3055 L N -0.259 120.895 121.223 -0.114 0.000 2.513 3055 L HA 0.137 4.477 4.340 -0.001 0.000 0.222 3055 L C 0.661 177.498 176.870 -0.055 0.000 1.096 3055 L CA 0.742 55.521 54.840 -0.103 0.000 0.857 3055 L CB -0.729 41.237 42.059 -0.154 0.000 1.026 3055 L HN 0.255 nan 8.230 nan 0.000 0.469 3056 D N -0.621 119.760 120.400 -0.031 0.000 2.746 3056 D HA -0.165 4.474 4.640 -0.001 0.000 0.236 3056 D C -0.687 175.591 176.300 -0.038 0.000 1.129 3056 D CA 0.395 54.394 54.000 -0.002 0.000 0.691 3056 D CB -0.675 40.136 40.800 0.018 0.000 1.077 3056 D HN -0.029 nan 8.370 nan 0.000 0.432 3057 V N 0.179 120.043 119.914 -0.085 0.000 2.487 3057 V HA 0.875 4.994 4.120 -0.001 0.000 0.298 3057 V C 0.450 176.374 176.094 -0.285 0.000 1.028 3057 V CA -0.200 61.995 62.300 -0.175 0.000 0.860 3057 V CB 1.783 33.499 31.823 -0.178 0.000 0.991 3057 V HN 0.358 nan 8.190 nan 0.000 0.427 3058 A N 3.777 126.358 122.820 -0.397 0.000 2.355 3058 A HA 0.907 5.227 4.320 -0.001 0.000 0.324 3058 A C -1.049 175.996 177.584 -0.899 0.000 1.117 3058 A CA -0.513 51.209 52.037 -0.525 0.000 0.785 3058 A CB 0.995 19.773 19.000 -0.371 0.000 1.254 3058 A HN 0.981 nan 8.150 nan 0.000 0.453 3059 H N -0.658 118.112 119.070 -0.500 0.000 2.637 3059 H HA 0.617 5.172 4.556 -0.001 0.000 0.363 3059 H C -1.623 173.400 175.328 -0.508 0.000 1.131 3059 H CA -0.157 55.671 56.048 -0.367 0.000 1.183 3059 H CB 1.673 31.442 29.762 0.012 0.000 1.637 3059 H HN 0.661 nan 8.280 nan 0.000 0.531 3060 Y N -0.072 120.368 120.300 0.234 0.000 2.570 3060 Y HA 0.573 5.123 4.550 -0.000 0.000 0.345 3060 Y C 0.119 176.160 175.900 0.236 0.000 1.014 3060 Y CA -1.536 56.608 58.100 0.074 0.000 1.063 3060 Y CB 1.484 39.943 38.460 -0.002 0.000 1.272 3060 Y HN 0.732 nan 8.280 nan 0.000 0.477 3061 A N 2.671 125.696 122.820 0.341 0.000 2.511 3061 A HA 0.215 4.535 4.320 -0.001 0.000 0.242 3061 A C -1.874 175.811 177.584 0.169 0.000 1.069 3061 A CA -1.000 51.267 52.037 0.384 0.000 0.763 3061 A CB -0.104 19.102 19.000 0.342 0.000 1.001 3061 A HN 0.637 nan 8.150 nan 0.000 0.498 3062 P HA -0.219 nan 4.420 nan 0.000 0.215 3062 P C 0.960 178.323 177.300 0.104 0.000 1.157 3062 P CA 2.177 65.375 63.100 0.164 0.000 0.874 3062 P CB -0.251 31.562 31.700 0.188 0.000 0.790 3063 H N -2.493 116.652 119.070 0.125 0.000 2.560 3063 H HA 0.006 4.561 4.556 -0.001 0.000 0.283 3063 H C 1.410 176.786 175.328 0.080 0.000 1.028 3063 H CA 0.716 56.821 56.048 0.095 0.000 1.221 3063 H CB -0.710 29.111 29.762 0.098 0.000 1.363 3063 H HN 0.054 nan 8.280 nan 0.000 0.594 3064 L N -0.104 120.855 121.223 -0.441 0.000 2.609 3064 L HA 0.158 4.497 4.340 -0.001 0.000 0.230 3064 L C 0.573 177.333 176.870 -0.183 0.000 1.064 3064 L CA 0.412 55.046 54.840 -0.342 0.000 0.873 3064 L CB -0.178 41.614 42.059 -0.446 0.000 1.139 3064 L HN 0.263 nan 8.230 nan 0.000 0.490 3065 Q N 0.128 119.863 119.800 -0.108 0.000 2.348 3065 Q HA 0.168 4.508 4.340 -0.001 0.000 0.331 3065 Q C 1.246 177.190 176.000 -0.093 0.000 1.099 3065 Q CA 1.586 57.346 55.803 -0.073 0.000 1.021 3065 Q CB 0.213 28.972 28.738 0.034 0.000 1.166 3065 Q HN 0.531 nan 8.270 nan 0.000 0.393 3066 G N 3.246 111.966 108.800 -0.133 0.000 2.490 3066 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.214 3066 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.214 3066 G C 0.630 175.442 174.900 -0.146 0.000 1.151 3066 G CA 0.264 45.300 45.100 -0.107 0.000 0.684 3066 G HN 0.639 nan 8.290 nan 0.000 0.518 3067 R N 0.169 120.571 120.500 -0.164 0.000 2.472 3067 R HA 0.672 5.012 4.340 -0.001 0.000 0.279 3067 R C 0.300 176.473 176.300 -0.212 0.000 0.953 3067 R CA 0.368 56.375 56.100 -0.155 0.000 1.088 3067 R CB 0.815 31.057 30.300 -0.098 0.000 1.197 3067 R HN 0.681 nan 8.270 nan 0.000 0.536 3068 V N 1.142 120.855 119.914 -0.335 0.000 2.555 3068 V HA 0.509 4.629 4.120 -0.001 0.000 0.302 3068 V C -1.205 174.538 176.094 -0.586 0.000 1.038 3068 V CA -0.250 61.806 62.300 -0.407 0.000 0.887 3068 V CB 2.200 33.795 31.823 -0.380 0.000 0.991 3068 V HN 0.313 nan 8.190 nan 0.000 0.434 3069 T N 7.751 122.103 114.554 -0.337 0.000 2.879 3069 T HA 0.580 4.929 4.350 -0.001 0.000 0.290 3069 T C -0.642 174.061 174.700 0.005 0.000 0.993 3069 T CA -0.122 61.877 62.100 -0.169 0.000 0.975 3069 T CB 1.144 69.947 68.868 -0.108 0.000 0.981 3069 T HN 0.507 nan 8.240 nan 0.000 0.439 3070 I N 3.730 124.452 120.570 0.255 0.000 2.378 3070 I HA 0.518 4.688 4.170 -0.001 0.000 0.291 3070 I C 0.580 176.819 176.117 0.203 0.000 0.992 3070 I CA -0.546 60.884 61.300 0.217 0.000 1.154 3070 I CB 1.744 39.924 38.000 0.301 0.000 1.315 3070 I HN 0.708 nan 8.210 nan 0.000 0.448 3071 T N 2.454 117.138 114.554 0.217 0.000 2.901 3071 T HA 0.897 5.247 4.350 -0.001 0.000 0.293 3071 T C -0.721 174.163 174.700 0.307 0.000 1.084 3071 T CA -0.955 61.276 62.100 0.218 0.000 1.008 3071 T CB 2.241 71.203 68.868 0.157 0.000 1.170 3071 T HN 0.641 nan 8.240 nan 0.000 0.509 3072 A N 0.825 123.815 122.820 0.283 0.000 2.393 3072 A HA 0.672 4.991 4.320 -0.001 0.000 0.306 3072 A C -1.279 176.498 177.584 0.323 0.000 1.050 3072 A CA -0.700 51.544 52.037 0.345 0.000 0.724 3072 A CB 1.610 20.825 19.000 0.359 0.000 1.248 3072 A HN 0.819 nan 8.150 nan 0.000 0.424 3073 D N 1.820 122.392 120.400 0.287 0.000 2.427 3073 D HA 0.305 4.944 4.640 -0.001 0.000 0.226 3073 D C 0.779 177.093 176.300 0.025 0.000 1.076 3073 D CA -0.166 53.934 54.000 0.166 0.000 0.849 3073 D CB 1.113 42.026 40.800 0.188 0.000 1.052 3073 D HN 0.512 nan 8.370 nan 0.000 0.515 3074 K N 0.812 121.290 120.400 0.130 0.000 2.148 3074 K HA -0.114 4.206 4.320 -0.001 0.000 0.204 3074 K C 1.923 178.486 176.600 -0.062 0.000 1.050 3074 K CA 1.194 57.552 56.287 0.118 0.000 0.942 3074 K CB 0.154 32.794 32.500 0.232 0.000 0.724 3074 K HN 0.381 nan 8.250 nan 0.000 0.446 3075 S N 0.134 115.814 115.700 -0.033 0.000 2.423 3075 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 3075 S C 1.797 176.336 174.600 -0.102 0.000 1.014 3075 S CA 1.439 59.611 58.200 -0.046 0.000 0.965 3075 S CB -0.362 62.830 63.200 -0.014 0.000 0.785 3075 S HN 0.368 nan 8.310 nan 0.000 0.495 3076 T N -2.836 111.624 114.554 -0.157 0.000 3.084 3076 T HA 0.390 4.740 4.350 -0.001 0.000 0.270 3076 T C 0.401 174.882 174.700 -0.365 0.000 1.008 3076 T CA 0.212 62.200 62.100 -0.187 0.000 0.900 3076 T CB -0.283 68.524 68.868 -0.101 0.000 1.084 3076 T HN 0.205 nan 8.240 nan 0.000 0.538 3077 S N 1.178 116.477 115.700 -0.669 0.000 3.549 3077 S HA -0.137 4.332 4.470 -0.001 0.000 0.366 3077 S C 0.147 174.145 174.600 -1.003 0.000 1.012 3077 S CA 0.906 58.298 58.200 -1.347 0.000 1.141 3077 S CB -1.976 60.780 63.200 -0.741 0.000 0.910 3077 S HN 0.841 nan 8.310 nan 0.000 0.471 3078 T N 1.075 115.217 114.554 -0.686 0.000 2.841 3078 T HA 0.585 4.935 4.350 -0.001 0.000 0.283 3078 T C 0.112 174.632 174.700 -0.301 0.000 1.000 3078 T CA -0.580 61.252 62.100 -0.447 0.000 0.977 3078 T CB 1.866 70.473 68.868 -0.436 0.000 0.979 3078 T HN 0.072 nan 8.240 nan 0.000 0.446 3079 V N 3.316 123.038 119.914 -0.321 0.000 2.547 3079 V HA 0.546 4.665 4.120 -0.001 0.000 0.299 3079 V C -1.191 174.836 176.094 -0.111 0.000 1.040 3079 V CA -0.809 61.433 62.300 -0.097 0.000 0.913 3079 V CB 1.067 32.801 31.823 -0.149 0.000 0.992 3079 V HN 0.809 nan 8.190 nan 0.000 0.449 3080 Y N 3.291 123.737 120.300 0.244 0.000 2.446 3080 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 3080 Y C -0.201 175.629 175.900 -0.117 0.000 0.984 3080 Y CA -0.805 57.350 58.100 0.093 0.000 1.058 3080 Y CB 1.935 40.396 38.460 0.001 0.000 1.220 3080 Y HN 0.369 nan 8.280 nan 0.000 0.455 3081 L N 3.416 124.399 121.223 -0.400 0.000 2.349 3081 L HA 0.508 4.847 4.340 -0.001 0.000 0.278 3081 L C -1.051 175.558 176.870 -0.435 0.000 0.996 3081 L CA -0.461 53.921 54.840 -0.764 0.000 0.825 3081 L CB 1.694 42.665 42.059 -1.813 0.000 1.243 3081 L HN 0.816 nan 8.230 nan 0.000 0.412 3082 E N 5.475 125.497 120.200 -0.296 0.000 2.158 3082 E HA 0.422 4.772 4.350 -0.001 0.000 0.271 3082 E C -1.787 174.667 176.600 -0.244 0.000 0.911 3082 E CA -0.622 55.635 56.400 -0.239 0.000 0.767 3082 E CB 2.092 31.690 29.700 -0.170 0.000 1.120 3082 E HN 0.598 nan 8.360 nan 0.000 0.405 3083 L N 5.089 126.171 121.223 -0.235 0.000 2.325 3083 L HA 0.542 4.881 4.340 -0.001 0.000 0.281 3083 L C -0.441 176.345 176.870 -0.140 0.000 1.004 3083 L CA -0.636 54.092 54.840 -0.187 0.000 0.823 3083 L CB 1.321 43.266 42.059 -0.190 0.000 1.236 3083 L HN 0.626 nan 8.230 nan 0.000 0.415 3084 R N 2.612 123.042 120.500 -0.116 0.000 2.674 3084 R HA 0.377 4.716 4.340 -0.001 0.000 0.266 3084 R C -0.076 176.188 176.300 -0.060 0.000 1.016 3084 R CA -0.711 55.336 56.100 -0.088 0.000 1.062 3084 R CB 0.784 31.030 30.300 -0.089 0.000 1.142 3084 R HN 0.665 nan 8.270 nan 0.000 0.517 3085 N N 0.451 119.123 118.700 -0.046 0.000 2.696 3085 N HA -0.203 4.537 4.740 -0.001 0.000 0.256 3085 N C -0.973 174.528 175.510 -0.014 0.000 1.031 3085 N CA -0.156 52.877 53.050 -0.028 0.000 0.730 3085 N CB -1.131 37.341 38.487 -0.025 0.000 0.894 3085 N HN 0.351 nan 8.380 nan 0.000 0.544 3086 L N 0.559 121.774 121.223 -0.014 0.000 2.485 3086 L HA 0.176 4.516 4.340 -0.001 0.000 0.275 3086 L C 1.193 178.076 176.870 0.022 0.000 1.207 3086 L CA 0.412 55.255 54.840 0.004 0.000 0.855 3086 L CB 0.418 42.477 42.059 -0.001 0.000 1.114 3086 L HN 0.233 nan 8.230 nan 0.000 0.485 3087 R N 0.674 121.198 120.500 0.042 0.000 2.832 3087 R HA 0.267 4.607 4.340 -0.001 0.000 0.271 3087 R C 1.107 177.445 176.300 0.063 0.000 0.996 3087 R CA -0.296 55.832 56.100 0.046 0.000 0.977 3087 R CB 1.645 31.975 30.300 0.049 0.000 1.168 3087 R HN 0.758 nan 8.270 nan 0.000 0.482 3088 S N 0.296 116.029 115.700 0.056 0.000 2.402 3088 S HA -0.202 4.267 4.470 -0.001 0.000 0.233 3088 S C 1.115 175.766 174.600 0.085 0.000 1.030 3088 S CA 1.791 60.033 58.200 0.069 0.000 1.003 3088 S CB -0.381 62.847 63.200 0.047 0.000 0.813 3088 S HN 0.796 nan 8.310 nan 0.000 0.477 3089 D N 0.969 121.416 120.400 0.077 0.000 2.363 3089 D HA -0.058 4.582 4.640 -0.001 0.000 0.226 3089 D C 0.352 176.717 176.300 0.109 0.000 1.020 3089 D CA 0.480 54.530 54.000 0.083 0.000 0.892 3089 D CB -0.352 40.489 40.800 0.069 0.000 0.900 3089 D HN 0.311 nan 8.370 nan 0.000 0.531 3090 D N 1.102 121.579 120.400 0.128 0.000 2.363 3090 D HA -0.031 4.609 4.640 -0.001 0.000 0.220 3090 D C 0.210 176.651 176.300 0.235 0.000 0.994 3090 D CA 0.407 54.520 54.000 0.188 0.000 0.890 3090 D CB -0.042 40.862 40.800 0.172 0.000 0.906 3090 D HN 0.091 nan 8.370 nan 0.000 0.530 3091 T N 1.523 116.183 114.554 0.177 0.000 2.792 3091 T HA 0.385 4.734 4.350 -0.001 0.000 0.286 3091 T C 0.234 175.027 174.700 0.154 0.000 0.970 3091 T CA 0.100 62.312 62.100 0.185 0.000 1.187 3091 T CB 0.589 69.557 68.868 0.167 0.000 0.915 3091 T HN 0.133 nan 8.240 nan 0.000 0.529 3092 A N 3.312 126.237 122.820 0.175 0.000 2.566 3092 A HA 0.625 4.945 4.320 -0.001 0.000 0.290 3092 A C -0.987 176.607 177.584 0.018 0.000 1.071 3092 A CA -0.784 51.259 52.037 0.009 0.000 0.658 3092 A CB 0.929 19.782 19.000 -0.245 0.000 1.285 3092 A HN 0.541 nan 8.150 nan 0.000 0.427 3093 V N 1.092 120.948 119.914 -0.097 0.000 2.498 3093 V HA 0.362 4.481 4.120 -0.001 0.000 0.279 3093 V C -1.042 174.854 176.094 -0.329 0.000 1.048 3093 V CA 0.166 62.365 62.300 -0.168 0.000 0.967 3093 V CB 0.547 32.199 31.823 -0.285 0.000 0.988 3093 V HN 0.656 nan 8.190 nan 0.000 0.473 3094 Y N 4.676 124.878 120.300 -0.164 0.000 2.335 3094 Y HA 0.556 5.106 4.550 -0.001 0.000 0.339 3094 Y C -0.214 175.713 175.900 0.044 0.000 0.987 3094 Y CA -0.384 57.750 58.100 0.057 0.000 1.140 3094 Y CB 1.186 39.743 38.460 0.163 0.000 1.173 3094 Y HN 0.497 nan 8.280 nan 0.000 0.486 3095 F N 2.410 122.627 119.950 0.445 0.000 2.436 3095 F HA 0.424 4.950 4.527 -0.001 0.000 0.340 3095 F C 0.166 175.965 175.800 -0.002 0.000 1.113 3095 F CA -1.016 57.171 58.000 0.311 0.000 1.022 3095 F CB 0.971 40.255 39.000 0.472 0.000 1.128 3095 F HN 0.416 nan 8.300 nan 0.000 0.466 3096 c N 3.706 122.158 118.600 -0.246 0.000 2.388 3096 c HA 0.927 5.496 4.570 -0.001 0.000 0.362 3096 c C -0.013 173.828 174.090 -0.415 0.000 1.266 3096 c CA -0.109 55.679 56.329 -0.900 0.000 2.028 3096 c CB -0.898 40.897 42.510 -1.191 0.000 2.440 3096 c HN 0.959 nan 8.230 nan 0.000 0.547 3097 A N 3.979 126.488 122.820 -0.519 0.000 2.569 3097 A HA 1.023 5.343 4.320 -0.001 0.000 0.290 3097 A C -0.328 177.070 177.584 -0.311 0.000 1.136 3097 A CA 0.056 51.725 52.037 -0.613 0.000 0.710 3097 A CB 1.494 19.673 19.000 -1.369 0.000 1.303 3097 A HN 1.899 nan 8.150 nan 0.000 0.413 3098 G N -1.557 107.078 108.800 -0.275 0.000 2.623 3098 G HA2 0.690 4.650 3.960 -0.001 0.000 0.290 3098 G HA3 0.690 4.650 3.960 -0.001 0.000 0.290 3098 G C -1.960 172.862 174.900 -0.131 0.000 1.437 3098 G CA 0.031 44.990 45.100 -0.235 0.000 0.798 3098 G HN 1.845 nan 8.290 nan 0.000 0.488 3099 V N -0.117 119.700 119.914 -0.162 0.000 2.969 3099 V HA 0.611 4.731 4.120 -0.001 0.000 0.304 3099 V C -1.598 174.298 176.094 -0.331 0.000 1.192 3099 V CA -1.006 61.199 62.300 -0.158 0.000 0.962 3099 V CB 1.883 33.430 31.823 -0.459 0.000 1.045 3099 V HN 0.990 nan 8.190 nan 0.000 0.428 3100 Y N 4.012 123.966 120.300 -0.576 0.000 2.442 3100 Y HA 0.346 4.895 4.550 -0.001 0.000 0.330 3100 Y C 1.199 176.703 175.900 -0.659 0.000 1.129 3100 Y CA 0.445 57.963 58.100 -0.971 0.000 1.365 3100 Y CB 1.206 39.273 38.460 -0.655 0.000 1.233 3100 Y HN 0.743 nan 8.280 nan 0.000 0.529 3101 E N 3.732 123.184 120.200 -1.246 0.000 2.511 3101 E HA 0.278 4.628 4.350 -0.001 0.000 0.209 3101 E C 0.774 176.760 176.600 -1.023 0.000 0.986 3101 E CA 0.634 56.367 56.400 -1.113 0.000 0.974 3101 E CB 0.521 29.342 29.700 -1.465 0.000 1.030 3101 E HN 0.952 nan 8.360 nan 0.000 0.490 3102 G N 1.613 109.575 108.800 -1.397 0.000 2.422 3102 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.607 3102 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.607 3102 G C -0.832 173.733 174.900 -0.560 0.000 1.270 3102 G CA -0.849 43.781 45.100 -0.783 0.000 0.992 3102 G HN 0.061 nan 8.290 nan 0.000 0.499 3103 E N 1.024 121.116 120.200 -0.180 0.000 1.999 3103 E HA 0.362 4.712 4.350 -0.001 0.000 0.296 3103 E C 1.695 178.278 176.600 -0.028 0.000 1.187 3103 E CA 0.352 56.723 56.400 -0.048 0.000 1.229 3103 E CB 0.039 29.749 29.700 0.017 0.000 1.131 3103 E HN 0.811 nan 8.360 nan 0.000 0.478 3104 A N 3.129 125.930 122.820 -0.031 0.000 1.972 3104 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 3104 A C 1.708 179.324 177.584 0.054 0.000 1.169 3104 A CA 1.549 53.639 52.037 0.089 0.000 0.635 3104 A CB -0.073 19.037 19.000 0.183 0.000 0.810 3104 A HN 0.556 nan 8.150 nan 0.000 0.446 3105 D N -0.283 120.144 120.400 0.045 0.000 2.350 3105 D HA -0.107 4.533 4.640 -0.001 0.000 0.216 3105 D C 0.595 176.914 176.300 0.032 0.000 0.968 3105 D CA 0.746 54.772 54.000 0.042 0.000 0.894 3105 D CB -0.263 40.571 40.800 0.056 0.000 0.909 3105 D HN 0.427 nan 8.370 nan 0.000 0.520 3106 E N -0.187 120.030 120.200 0.029 0.000 2.569 3106 E HA 0.261 4.611 4.350 -0.001 0.000 0.205 3106 E C 1.151 177.762 176.600 0.018 0.000 1.006 3106 E CA 0.105 56.519 56.400 0.023 0.000 0.985 3106 E CB 0.587 30.302 29.700 0.024 0.000 1.060 3106 E HN 0.419 nan 8.360 nan 0.000 0.460 3107 G N 2.293 111.105 108.800 0.021 0.000 2.162 3107 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 3107 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 3107 G C 0.227 175.148 174.900 0.036 0.000 0.976 3107 G CA 0.597 45.708 45.100 0.018 0.000 0.655 3107 G HN 0.359 nan 8.290 nan 0.000 0.533 3108 E N -0.332 119.889 120.200 0.035 0.000 2.194 3108 E HA 0.599 4.949 4.350 -0.001 0.000 0.284 3108 E C -1.180 175.455 176.600 0.058 0.000 1.035 3108 E CA -0.885 55.528 56.400 0.020 0.000 0.836 3108 E CB 0.403 30.090 29.700 -0.022 0.000 1.070 3108 E HN 0.312 nan 8.360 nan 0.000 0.401 3109 Y N 3.789 124.021 120.300 -0.112 0.000 2.323 3109 Y HA 0.133 4.682 4.550 -0.001 0.000 0.322 3109 Y C -0.228 175.599 175.900 -0.122 0.000 1.133 3109 Y CA -0.632 57.383 58.100 -0.142 0.000 1.093 3109 Y CB 1.661 40.050 38.460 -0.117 0.000 1.203 3109 Y HN 0.612 nan 8.280 nan 0.000 0.427 3110 D N 2.540 122.739 120.400 -0.335 0.000 2.333 3110 D HA -0.073 4.567 4.640 -0.001 0.000 0.208 3110 D C 0.154 176.363 176.300 -0.152 0.000 0.984 3110 D CA 0.684 54.566 54.000 -0.196 0.000 0.873 3110 D CB 0.191 40.866 40.800 -0.209 0.000 0.935 3110 D HN 0.677 nan 8.370 nan 0.000 0.521 3111 N N 1.833 120.402 118.700 -0.219 0.000 2.696 3111 N HA -0.164 4.575 4.740 -0.001 0.000 0.256 3111 N C -1.098 174.324 175.510 -0.146 0.000 1.031 3111 N CA 0.147 53.159 53.050 -0.063 0.000 0.730 3111 N CB -1.083 37.461 38.487 0.095 0.000 0.894 3111 N HN 0.061 nan 8.380 nan 0.000 0.544 3112 N N -0.181 118.336 118.700 -0.306 0.000 2.497 3112 N HA 0.227 4.967 4.740 -0.001 0.000 0.268 3112 N C 1.342 176.633 175.510 -0.364 0.000 1.171 3112 N CA 0.839 53.654 53.050 -0.392 0.000 0.948 3112 N CB 1.008 39.032 38.487 -0.773 0.000 1.069 3112 N HN 0.518 nan 8.380 nan 0.000 0.460 3113 G N 1.259 109.933 108.800 -0.210 0.000 2.887 3113 G HA2 0.052 4.012 3.960 -0.001 0.000 0.211 3113 G HA3 0.052 4.012 3.960 -0.001 0.000 0.211 3113 G C 0.373 175.243 174.900 -0.050 0.000 1.152 3113 G CA -0.162 44.876 45.100 -0.104 0.000 0.769 3113 G HN 0.548 nan 8.290 nan 0.000 0.541 3114 F N -0.315 119.617 119.950 -0.030 0.000 2.375 3114 F HA 0.746 5.273 4.527 -0.001 0.000 0.313 3114 F C -0.359 175.428 175.800 -0.021 0.000 1.176 3114 F CA -1.787 56.210 58.000 -0.005 0.000 1.142 3114 F CB 0.714 39.711 39.000 -0.005 0.000 1.275 3114 F HN -0.260 nan 8.300 nan 0.000 0.544 3115 L N 2.025 123.370 121.223 0.203 0.000 2.377 3115 L HA 0.377 4.717 4.340 -0.001 0.000 0.270 3115 L C 0.480 177.436 176.870 0.143 0.000 0.991 3115 L CA -0.681 54.147 54.840 -0.021 0.000 0.851 3115 L CB 1.695 43.610 42.059 -0.239 0.000 1.218 3115 L HN 0.771 nan 8.230 nan 0.000 0.420 3116 K N 1.249 121.660 120.400 0.018 0.000 2.099 3116 K HA 0.141 4.461 4.320 -0.001 0.000 0.203 3116 K C 0.512 177.052 176.600 -0.101 0.000 1.047 3116 K CA 1.105 57.372 56.287 -0.034 0.000 0.963 3116 K CB 0.391 32.765 32.500 -0.210 0.000 0.759 3116 K HN 0.415 nan 8.250 nan 0.000 0.451 3117 H N -0.992 118.129 119.070 0.084 0.000 2.459 3117 H HA 0.227 4.782 4.556 -0.001 0.000 0.332 3117 H C -0.969 174.348 175.328 -0.018 0.000 1.094 3117 H CA -0.551 55.562 56.048 0.108 0.000 1.224 3117 H CB 0.592 30.393 29.762 0.065 0.000 1.449 3117 H HN 0.110 nan 8.280 nan 0.000 0.484 3118 W N 0.722 122.100 121.300 0.131 0.000 2.819 3118 W HA 0.466 5.126 4.660 -0.001 0.000 0.337 3118 W C 0.618 177.193 176.519 0.092 0.000 1.077 3118 W CA -0.741 56.646 57.345 0.071 0.000 1.226 3118 W CB 1.516 30.968 29.460 -0.014 0.000 1.419 3118 W HN 0.703 nan 8.180 nan 0.000 0.502 3119 G N 1.414 110.402 108.800 0.312 0.000 2.616 3119 G HA2 0.191 4.151 3.960 -0.001 0.000 0.268 3119 G HA3 0.191 4.151 3.960 -0.001 0.000 0.268 3119 G C 0.690 175.810 174.900 0.367 0.000 1.213 3119 G CA -0.378 44.870 45.100 0.246 0.000 0.926 3119 G HN 0.546 nan 8.290 nan 0.000 0.523 3120 Q N -0.109 119.844 119.800 0.255 0.000 2.472 3120 Q HA 0.206 4.546 4.340 -0.001 0.000 0.208 3120 Q C 0.836 177.001 176.000 0.274 0.000 0.958 3120 Q CA 0.982 56.937 55.803 0.253 0.000 0.932 3120 Q CB -0.415 28.409 28.738 0.142 0.000 1.007 3120 Q HN 1.799 nan 8.270 nan 0.000 0.508 3121 G N 0.210 109.141 108.800 0.219 0.000 2.721 3121 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 3121 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 3121 G C -0.904 173.961 174.900 -0.058 0.000 1.236 3121 G CA -0.206 44.795 45.100 -0.164 0.000 0.786 3121 G HN 0.219 nan 8.290 nan 0.000 0.616 3122 T N 2.060 116.589 114.554 -0.042 0.000 2.840 3122 T HA 0.497 4.847 4.350 -0.001 0.000 0.287 3122 T C 0.087 174.819 174.700 0.054 0.000 0.991 3122 T CA -0.472 61.653 62.100 0.042 0.000 0.964 3122 T CB 1.579 70.516 68.868 0.114 0.000 0.954 3122 T HN 1.027 nan 8.240 nan 0.000 0.438 3123 L N 5.447 126.683 121.223 0.023 0.000 2.418 3123 L HA 0.468 4.808 4.340 -0.001 0.000 0.274 3123 L C -0.723 176.188 176.870 0.068 0.000 1.135 3123 L CA 0.225 55.092 54.840 0.045 0.000 0.870 3123 L CB 0.340 42.399 42.059 0.001 0.000 1.154 3123 L HN 0.432 nan 8.230 nan 0.000 0.462 3124 V N 4.637 124.640 119.914 0.148 0.000 2.350 3124 V HA 0.373 4.493 4.120 -0.001 0.000 0.285 3124 V C 0.080 176.253 176.094 0.131 0.000 1.014 3124 V CA -0.546 61.812 62.300 0.096 0.000 0.831 3124 V CB 1.332 33.156 31.823 0.002 0.000 1.000 3124 V HN 0.827 nan 8.190 nan 0.000 0.433 3125 T N 4.779 119.386 114.554 0.088 0.000 2.744 3125 T HA 0.501 4.850 4.350 -0.001 0.000 0.291 3125 T C -0.139 174.664 174.700 0.171 0.000 0.957 3125 T CA -0.287 61.894 62.100 0.134 0.000 1.002 3125 T CB 1.348 70.261 68.868 0.076 0.000 0.919 3125 T HN 0.337 nan 8.240 nan 0.000 0.468 3126 V N 3.500 123.525 119.914 0.184 0.000 2.334 3126 V HA 0.755 4.875 4.120 -0.001 0.000 0.281 3126 V C 0.045 176.242 176.094 0.171 0.000 1.016 3126 V CA -0.468 61.925 62.300 0.155 0.000 0.832 3126 V CB 1.124 33.012 31.823 0.109 0.000 0.999 3126 V HN 0.933 nan 8.190 nan 0.000 0.439 3127 S N 2.686 118.489 115.700 0.171 0.000 2.567 3127 S HA 0.343 4.812 4.470 -0.001 0.000 0.270 3127 S C 0.856 175.440 174.600 -0.027 0.000 1.152 3127 S CA 0.164 58.414 58.200 0.083 0.000 0.835 3127 S CB 2.092 65.378 63.200 0.143 0.000 1.115 3127 S HN 0.978 nan 8.310 nan 0.000 0.459 3128 S N 1.987 117.626 115.700 -0.102 0.000 2.561 3128 S HA 0.343 4.813 4.470 -0.001 0.000 0.225 3128 S C 0.930 175.395 174.600 -0.225 0.000 0.977 3128 S CA 0.365 58.492 58.200 -0.121 0.000 0.926 3128 S CB -0.503 62.640 63.200 -0.094 0.000 0.769 3128 S HN 1.208 nan 8.310 nan 0.000 0.533 3129 A N 1.441 123.980 122.820 -0.468 0.000 2.366 3129 A HA 0.623 4.942 4.320 -0.001 0.000 0.249 3129 A C 0.388 177.646 177.584 -0.544 0.000 1.084 3129 A CA -0.401 51.223 52.037 -0.688 0.000 0.794 3129 A CB 0.301 18.547 19.000 -1.257 0.000 1.034 3129 A HN 0.393 nan 8.150 nan 0.000 0.491 3130 S N -0.038 115.502 115.700 -0.266 0.000 2.608 3130 S HA 0.463 4.933 4.470 -0.001 0.000 0.291 3130 S C 0.201 174.934 174.600 0.222 0.000 1.146 3130 S CA -0.472 57.731 58.200 0.005 0.000 1.043 3130 S CB 1.276 64.485 63.200 0.015 0.000 1.037 3130 S HN 0.753 nan 8.310 nan 0.000 0.520 3131 T N 3.759 118.517 114.554 0.341 0.000 2.908 3131 T HA 0.236 4.585 4.350 -0.001 0.000 0.301 3131 T C 0.065 174.941 174.700 0.293 0.000 1.019 3131 T CA 0.237 62.576 62.100 0.400 0.000 1.152 3131 T CB -0.373 68.641 68.868 0.243 0.000 0.966 3131 T HN 0.684 nan 8.240 nan 0.000 0.540 3132 K N 0.927 121.538 120.400 0.352 0.000 2.572 3132 K HA 0.622 4.942 4.320 -0.001 0.000 0.263 3132 K C -0.230 176.522 176.600 0.253 0.000 0.932 3132 K CA -1.276 55.161 56.287 0.250 0.000 0.838 3132 K CB 1.108 33.711 32.500 0.173 0.000 1.366 3132 K HN 0.566 nan 8.250 nan 0.000 0.425 3133 G N 1.854 110.770 108.800 0.193 0.000 2.572 3133 G HA2 0.443 4.402 3.960 -0.001 0.000 0.261 3133 G HA3 0.443 4.402 3.960 -0.001 0.000 0.261 3133 G C -2.316 172.590 174.900 0.009 0.000 1.197 3133 G CA -1.283 43.883 45.100 0.110 0.000 0.870 3133 G HN 0.510 nan 8.290 nan 0.000 0.548 3134 P HA 0.223 nan 4.420 nan 0.000 0.277 3134 P C -0.400 176.841 177.300 -0.099 0.000 1.240 3134 P CA -0.351 62.726 63.100 -0.039 0.000 0.798 3134 P CB 1.329 32.938 31.700 -0.152 0.000 0.979 3135 S N 0.503 116.122 115.700 -0.135 0.000 2.499 3135 S HA 0.324 4.794 4.470 -0.001 0.000 0.279 3135 S C -0.015 174.230 174.600 -0.590 0.000 1.219 3135 S CA -0.533 57.435 58.200 -0.387 0.000 1.062 3135 S CB 0.423 63.375 63.200 -0.414 0.000 0.978 3135 S HN 0.187 nan 8.310 nan 0.000 0.489 3136 V N 5.187 124.725 119.914 -0.626 0.000 2.357 3136 V HA 0.489 4.609 4.120 -0.001 0.000 0.284 3136 V C -0.972 174.828 176.094 -0.491 0.000 1.018 3136 V CA -0.518 61.515 62.300 -0.444 0.000 0.841 3136 V CB 0.246 31.925 31.823 -0.240 0.000 0.991 3136 V HN 0.702 nan 8.190 nan 0.000 0.437 3137 F N 6.180 126.150 119.950 0.033 0.000 2.507 3137 F HA 0.677 5.204 4.527 -0.001 0.000 0.327 3137 F C -2.098 173.736 175.800 0.056 0.000 1.068 3137 F CA -2.976 55.049 58.000 0.041 0.000 0.965 3137 F CB 1.641 40.666 39.000 0.043 0.000 1.192 3137 F HN 0.270 nan 8.300 nan 0.000 0.476 3138 P HA 0.261 nan 4.420 nan 0.000 0.279 3138 P C -0.901 176.507 177.300 0.180 0.000 1.239 3138 P CA -0.196 63.019 63.100 0.192 0.000 0.789 3138 P CB 1.228 33.022 31.700 0.158 0.000 0.933 3139 L N 2.091 123.420 121.223 0.178 0.000 2.417 3139 L HA 0.434 4.773 4.340 -0.001 0.000 0.258 3139 L C 0.818 177.756 176.870 0.114 0.000 1.088 3139 L CA -0.830 54.093 54.840 0.139 0.000 0.975 3139 L CB 0.496 42.645 42.059 0.150 0.000 1.341 3139 L HN 0.367 nan 8.230 nan 0.000 0.431 3140 A N 4.461 127.338 122.820 0.094 0.000 2.477 3140 A HA 0.525 4.844 4.320 -0.001 0.000 0.246 3140 A C -1.781 175.833 177.584 0.049 0.000 1.078 3140 A CA -0.815 51.269 52.037 0.078 0.000 0.770 3140 A CB -0.305 18.737 19.000 0.071 0.000 1.011 3140 A HN 0.410 nan 8.150 nan 0.000 0.494 3150 T N -0.713 113.834 114.554 -0.012 0.000 2.876 3150 T HA 0.828 5.177 4.350 -0.001 0.000 0.289 3150 T C -0.443 174.239 174.700 -0.030 0.000 1.014 3150 T CA 0.061 62.147 62.100 -0.023 0.000 0.986 3150 T CB 2.512 71.364 68.868 -0.026 0.000 1.021 3150 T HN 1.234 nan 8.240 nan 0.000 0.458 3151 A N 1.408 124.198 122.820 -0.051 0.000 2.355 3151 A HA 0.941 5.261 4.320 -0.001 0.000 0.324 3151 A C -0.134 177.392 177.584 -0.096 0.000 1.117 3151 A CA -0.975 51.027 52.037 -0.059 0.000 0.785 3151 A CB 1.177 20.145 19.000 -0.054 0.000 1.254 3151 A HN 1.472 nan 8.150 nan 0.000 0.453 3152 A N 1.158 123.934 122.820 -0.075 0.000 2.317 3152 A HA 0.788 5.108 4.320 -0.001 0.000 0.327 3152 A C -0.499 177.032 177.584 -0.089 0.000 1.178 3152 A CA -0.378 51.608 52.037 -0.086 0.000 0.817 3152 A CB 0.327 19.311 19.000 -0.028 0.000 1.189 3152 A HN 1.951 nan 8.150 nan 0.000 0.489 3153 L N -0.218 120.921 121.223 -0.141 0.000 2.502 3153 L HA 1.100 5.440 4.340 -0.001 0.000 0.253 3153 L C 0.050 176.892 176.870 -0.046 0.000 1.070 3153 L CA -0.053 54.734 54.840 -0.089 0.000 0.871 3153 L CB 1.343 43.315 42.059 -0.145 0.000 1.487 3153 L HN 1.410 nan 8.230 nan 0.000 0.408 3154 G N -1.580 107.308 108.800 0.147 0.000 2.341 3154 G HA2 0.512 4.472 3.960 -0.001 0.000 0.299 3154 G HA3 0.512 4.472 3.960 -0.001 0.000 0.299 3154 G C -2.074 173.098 174.900 0.454 0.000 1.274 3154 G CA -0.212 45.123 45.100 0.391 0.000 0.853 3154 G HN 0.823 nan 8.290 nan 0.000 0.493 3155 c N -0.392 118.456 118.600 0.414 0.000 2.482 3155 c HA 0.706 5.275 4.570 -0.001 0.000 0.317 3155 c C -0.330 173.880 174.090 0.199 0.000 1.197 3155 c CA -0.575 55.886 56.329 0.219 0.000 1.432 3155 c CB 0.699 43.231 42.510 0.037 0.000 2.062 3155 c HN 0.826 nan 8.230 nan 0.000 0.471 3156 L N 4.521 125.860 121.223 0.193 0.000 2.265 3156 L HA 0.681 5.020 4.340 -0.001 0.000 0.288 3156 L C -0.555 176.403 176.870 0.146 0.000 1.058 3156 L CA 0.309 55.272 54.840 0.205 0.000 0.809 3156 L CB 0.994 43.214 42.059 0.267 0.000 1.179 3156 L HN 0.516 nan 8.230 nan 0.000 0.429 3157 V N 5.934 125.929 119.914 0.133 0.000 2.293 3157 V HA 0.462 4.582 4.120 -0.001 0.000 0.275 3157 V C -0.013 176.204 176.094 0.206 0.000 1.021 3157 V CA -0.629 61.716 62.300 0.075 0.000 0.815 3157 V CB 0.829 32.661 31.823 0.014 0.000 1.025 3157 V HN 0.766 nan 8.190 nan 0.000 0.448 3158 K N 2.804 123.301 120.400 0.162 0.000 2.316 3158 K HA 0.501 4.821 4.320 -0.001 0.000 0.251 3158 K C -0.776 175.941 176.600 0.195 0.000 0.934 3158 K CA -0.548 55.869 56.287 0.216 0.000 0.802 3158 K CB 1.226 33.893 32.500 0.278 0.000 1.171 3158 K HN 0.595 nan 8.250 nan 0.000 0.426 3159 D N 2.081 122.565 120.400 0.140 0.000 2.778 3159 D HA -0.206 4.434 4.640 -0.001 0.000 0.246 3159 D C -1.264 175.111 176.300 0.125 0.000 1.107 3159 D CA 1.192 55.241 54.000 0.082 0.000 0.732 3159 D CB -1.396 39.460 40.800 0.094 0.000 1.055 3159 D HN 0.493 nan 8.370 nan 0.000 0.429 3160 Y N -1.467 118.868 120.300 0.058 0.000 2.587 3160 Y HA 0.808 5.358 4.550 -0.001 0.000 0.337 3160 Y C -0.832 175.211 175.900 0.238 0.000 1.065 3160 Y CA -1.699 56.393 58.100 -0.013 0.000 1.126 3160 Y CB 1.603 39.857 38.460 -0.343 0.000 1.279 3160 Y HN -0.034 nan 8.280 nan 0.000 0.489 3161 F N 3.384 123.458 119.950 0.207 0.000 2.635 3161 F HA 0.659 5.186 4.527 -0.000 0.000 0.314 3161 F C -3.093 172.956 175.800 0.415 0.000 1.119 3161 F CA -2.106 56.075 58.000 0.303 0.000 1.000 3161 F CB 2.332 41.447 39.000 0.191 0.000 1.278 3161 F HN 0.443 nan 8.300 nan 0.000 0.446 3162 P HA 0.248 nan 4.420 nan 0.000 0.310 3162 P C -0.948 176.282 177.300 -0.116 0.000 1.309 3162 P CA -0.246 62.394 63.100 -0.768 0.000 0.769 3162 P CB 1.017 32.122 31.700 -0.992 0.000 1.327 3163 E N 0.213 120.164 120.200 -0.415 0.000 2.408 3163 E HA 0.175 4.525 4.350 -0.001 0.000 0.259 3163 E C -1.751 174.784 176.600 -0.109 0.000 1.110 3163 E CA -0.813 55.441 56.400 -0.243 0.000 0.929 3163 E CB -0.436 29.006 29.700 -0.430 0.000 0.971 3163 E HN 0.414 nan 8.360 nan 0.000 0.438 3164 P HA 0.320 nan 4.420 nan 0.000 0.285 3164 P C -0.858 176.462 177.300 0.033 0.000 1.285 3164 P CA -0.616 62.476 63.100 -0.013 0.000 0.854 3164 P CB 1.340 33.020 31.700 -0.034 0.000 1.180 3165 V N -0.391 119.483 119.914 -0.067 0.000 2.769 3165 V HA 0.529 4.648 4.120 -0.001 0.000 0.312 3165 V C -0.316 175.707 176.094 -0.119 0.000 1.061 3165 V CA -0.324 61.862 62.300 -0.190 0.000 0.931 3165 V CB 2.096 33.517 31.823 -0.670 0.000 1.010 3165 V HN 0.717 nan 8.190 nan 0.000 0.433 3166 T N 4.047 118.537 114.554 -0.107 0.000 2.863 3166 T HA 0.743 5.092 4.350 -0.001 0.000 0.285 3166 T C -1.369 173.274 174.700 -0.095 0.000 1.009 3166 T CA -0.335 61.720 62.100 -0.075 0.000 0.989 3166 T CB 1.359 70.193 68.868 -0.056 0.000 1.004 3166 T HN 0.479 nan 8.240 nan 0.000 0.455 3167 V N 4.150 124.020 119.914 -0.073 0.000 2.638 3167 V HA 0.751 4.871 4.120 -0.001 0.000 0.306 3167 V C -0.119 175.925 176.094 -0.083 0.000 1.052 3167 V CA -0.832 61.401 62.300 -0.111 0.000 0.885 3167 V CB 1.858 33.627 31.823 -0.089 0.000 0.999 3167 V HN 1.058 nan 8.190 nan 0.000 0.424 3168 S N 2.457 118.064 115.700 -0.155 0.000 2.671 3168 S HA 0.839 5.309 4.470 -0.001 0.000 0.299 3168 S C -1.734 172.735 174.600 -0.218 0.000 1.116 3168 S CA -0.801 57.357 58.200 -0.070 0.000 0.912 3168 S CB 1.975 65.161 63.200 -0.023 0.000 1.130 3168 S HN 0.530 nan 8.310 nan 0.000 0.501 3169 W N 0.779 122.086 121.300 0.011 0.000 2.656 3169 W HA 0.537 5.196 4.660 -0.001 0.000 0.327 3169 W C -0.168 176.374 176.519 0.038 0.000 1.041 3169 W CA -0.238 57.129 57.345 0.037 0.000 1.229 3169 W CB 0.934 30.425 29.460 0.051 0.000 1.397 3169 W HN 0.840 nan 8.180 nan 0.000 0.479 3170 N N 1.781 120.627 118.700 0.244 0.000 2.727 3170 N HA -0.244 4.496 4.740 -0.001 0.000 0.249 3170 N C 0.163 175.717 175.510 0.074 0.000 1.048 3170 N CA 1.693 54.829 53.050 0.143 0.000 0.714 3170 N CB -1.716 36.865 38.487 0.158 0.000 0.959 3170 N HN 0.521 nan 8.380 nan 0.000 0.544 3171 S N -3.014 112.708 115.700 0.037 0.000 3.635 3171 S HA -0.127 4.342 4.470 -0.001 0.000 0.328 3171 S C 1.332 175.947 174.600 0.026 0.000 1.135 3171 S CA 1.737 59.944 58.200 0.012 0.000 0.942 3171 S CB -1.540 61.661 63.200 0.003 0.000 0.930 3171 S HN 1.661 nan 8.310 nan 0.000 0.512 3172 G N -0.535 108.297 108.800 0.052 0.000 2.194 3172 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.236 3172 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.236 3172 G C 0.787 175.722 174.900 0.058 0.000 0.987 3172 G CA 0.808 45.939 45.100 0.052 0.000 0.635 3172 G HN 1.692 nan 8.290 nan 0.000 0.520 3173 A N -0.931 121.928 122.820 0.065 0.000 2.119 3173 A HA 0.610 4.930 4.320 -0.001 0.000 0.216 3173 A C 0.996 178.624 177.584 0.072 0.000 1.152 3173 A CA 1.638 53.708 52.037 0.056 0.000 0.708 3173 A CB 0.099 19.126 19.000 0.045 0.000 0.805 3173 A HN 1.284 nan 8.150 nan 0.000 0.460 3174 L N 0.264 121.556 121.223 0.116 0.000 2.372 3174 L HA 0.486 4.826 4.340 -0.001 0.000 0.273 3174 L C 0.728 177.658 176.870 0.100 0.000 0.989 3174 L CA 0.677 55.588 54.840 0.117 0.000 0.841 3174 L CB 1.756 43.928 42.059 0.189 0.000 1.225 3174 L HN 0.243 nan 8.230 nan 0.000 0.414 3175 T N -1.179 113.394 114.554 0.032 0.000 3.010 3175 T HA 0.167 4.517 4.350 -0.001 0.000 0.252 3175 T C 0.788 175.447 174.700 -0.068 0.000 0.963 3175 T CA 0.353 62.454 62.100 0.002 0.000 0.952 3175 T CB -0.039 68.834 68.868 0.008 0.000 1.182 3175 T HN 0.436 nan 8.240 nan 0.000 0.495 3176 S N 0.997 116.657 115.700 -0.066 0.000 2.525 3176 S HA 0.441 4.910 4.470 -0.001 0.000 0.285 3176 S C 1.593 176.100 174.600 -0.155 0.000 1.283 3176 S CA 0.842 58.986 58.200 -0.095 0.000 1.072 3176 S CB -0.470 62.695 63.200 -0.059 0.000 0.867 3176 S HN 1.375 nan 8.310 nan 0.000 0.492 3177 G N 3.048 111.722 108.800 -0.210 0.000 2.176 3177 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.253 3177 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.253 3177 G C 0.086 174.736 174.900 -0.416 0.000 0.979 3177 G CA 0.050 44.989 45.100 -0.269 0.000 0.641 3177 G HN 0.941 nan 8.290 nan 0.000 0.530 3178 V N 1.037 120.701 119.914 -0.417 0.000 2.530 3178 V HA 0.535 4.654 4.120 -0.001 0.000 0.282 3178 V C 0.271 176.042 176.094 -0.538 0.000 1.048 3178 V CA -0.120 61.943 62.300 -0.395 0.000 0.997 3178 V CB 1.135 32.842 31.823 -0.195 0.000 0.987 3178 V HN 0.413 nan 8.190 nan 0.000 0.477 3179 H N 1.416 120.386 119.070 -0.168 0.000 2.906 3179 H HA 0.420 4.975 4.556 -0.001 0.000 0.324 3179 H C -0.324 174.813 175.328 -0.318 0.000 0.973 3179 H CA -0.395 55.468 56.048 -0.310 0.000 1.321 3179 H CB 1.343 30.810 29.762 -0.492 0.000 1.535 3179 H HN 0.608 nan 8.280 nan 0.000 0.518 3180 T N 4.594 119.084 114.554 -0.107 0.000 2.753 3180 T HA 0.224 4.574 4.350 -0.001 0.000 0.297 3180 T C -0.040 174.621 174.700 -0.064 0.000 0.981 3180 T CA -0.556 61.543 62.100 -0.002 0.000 0.956 3180 T CB -0.090 68.826 68.868 0.080 0.000 0.936 3180 T HN 0.240 nan 8.240 nan 0.000 0.463 3181 F N 3.914 123.945 119.950 0.135 0.000 2.418 3181 F HA 0.335 4.862 4.527 -0.001 0.000 0.341 3181 F C -1.540 174.323 175.800 0.106 0.000 1.120 3181 F CA -2.245 55.820 58.000 0.109 0.000 1.232 3181 F CB -0.026 39.033 39.000 0.097 0.000 1.175 3181 F HN 0.341 nan 8.300 nan 0.000 0.569 3182 P HA 0.088 nan 4.420 nan 0.000 0.266 3182 P C -0.858 176.579 177.300 0.228 0.000 1.195 3182 P CA -0.227 62.995 63.100 0.204 0.000 0.768 3182 P CB 0.383 32.185 31.700 0.169 0.000 0.838 3183 A N 2.711 125.663 122.820 0.219 0.000 2.445 3183 A HA 0.424 4.744 4.320 -0.001 0.000 0.242 3183 A C 0.283 178.007 177.584 0.232 0.000 1.075 3183 A CA -0.227 51.965 52.037 0.258 0.000 0.777 3183 A CB -0.180 19.002 19.000 0.303 0.000 1.013 3183 A HN 0.468 nan 8.150 nan 0.000 0.493 3184 V N 0.492 120.522 119.914 0.193 0.000 2.732 3184 V HA 0.726 4.846 4.120 -0.001 0.000 0.310 3184 V C -0.276 175.861 176.094 0.072 0.000 1.053 3184 V CA -1.087 61.288 62.300 0.125 0.000 0.957 3184 V CB 1.376 33.236 31.823 0.062 0.000 1.018 3184 V HN 0.851 nan 8.190 nan 0.000 0.452 3185 L N 3.515 124.722 121.223 -0.026 0.000 2.257 3185 L HA 0.497 4.837 4.340 -0.001 0.000 0.290 3185 L C 0.290 177.058 176.870 -0.170 0.000 1.044 3185 L CA 0.356 55.043 54.840 -0.255 0.000 0.810 3185 L CB 0.796 42.691 42.059 -0.272 0.000 1.193 3185 L HN 0.908 nan 8.230 nan 0.000 0.425 3186 Q N 1.929 121.615 119.800 -0.190 0.000 2.317 3186 Q HA 0.218 4.557 4.340 -0.001 0.000 0.229 3186 Q C 1.198 177.127 176.000 -0.119 0.000 0.984 3186 Q CA 0.278 56.011 55.803 -0.117 0.000 0.911 3186 Q CB 0.847 29.530 28.738 -0.091 0.000 1.217 3186 Q HN 0.814 nan 8.270 nan 0.000 0.501 3187 S N -0.588 115.064 115.700 -0.080 0.000 2.500 3187 S HA -0.155 4.315 4.470 -0.001 0.000 0.239 3187 S C 1.638 176.190 174.600 -0.079 0.000 0.989 3187 S CA 1.055 59.213 58.200 -0.071 0.000 0.951 3187 S CB -0.284 62.887 63.200 -0.049 0.000 0.759 3187 S HN 0.658 nan 8.310 nan 0.000 0.523 3188 S N 0.578 116.226 115.700 -0.086 0.000 2.561 3188 S HA 0.394 4.864 4.470 -0.001 0.000 0.225 3188 S C 1.693 176.215 174.600 -0.129 0.000 0.977 3188 S CA 0.442 58.589 58.200 -0.089 0.000 0.926 3188 S CB -0.654 62.505 63.200 -0.070 0.000 0.769 3188 S HN 1.316 nan 8.310 nan 0.000 0.533 3189 G N 0.516 109.217 108.800 -0.165 0.000 2.176 3189 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.253 3189 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.253 3189 G C -0.110 174.629 174.900 -0.267 0.000 0.979 3189 G CA 0.258 45.225 45.100 -0.221 0.000 0.641 3189 G HN 0.529 nan 8.290 nan 0.000 0.530 3190 L N -0.197 120.890 121.223 -0.226 0.000 2.334 3190 L HA 0.695 5.034 4.340 -0.001 0.000 0.272 3190 L C 0.487 177.157 176.870 -0.333 0.000 1.020 3190 L CA -1.536 53.197 54.840 -0.179 0.000 0.812 3190 L CB 0.992 43.007 42.059 -0.073 0.000 1.264 3190 L HN 0.081 nan 8.230 nan 0.000 0.439 3191 Y N 0.211 120.290 120.300 -0.369 0.000 2.316 3191 Y HA 0.439 4.989 4.550 -0.001 0.000 0.324 3191 Y C 0.546 176.139 175.900 -0.511 0.000 1.267 3191 Y CA 0.021 57.785 58.100 -0.559 0.000 1.311 3191 Y CB 1.755 39.639 38.460 -0.960 0.000 1.267 3191 Y HN 0.462 nan 8.280 nan 0.000 0.516 3192 S N 2.273 117.966 115.700 -0.012 0.000 2.540 3192 S HA 0.814 5.284 4.470 -0.001 0.000 0.275 3192 S C -1.781 172.973 174.600 0.255 0.000 1.123 3192 S CA -0.648 57.649 58.200 0.161 0.000 0.907 3192 S CB 0.583 63.844 63.200 0.103 0.000 1.081 3192 S HN 0.577 nan 8.310 nan 0.000 0.476 3193 L N 0.897 122.307 121.223 0.311 0.000 2.479 3193 L HA 0.905 5.245 4.340 -0.001 0.000 0.255 3193 L C -0.687 176.325 176.870 0.237 0.000 1.026 3193 L CA -0.582 54.418 54.840 0.265 0.000 0.842 3193 L CB 1.424 43.661 42.059 0.297 0.000 1.444 3193 L HN 0.420 nan 8.230 nan 0.000 0.409 3194 S N -0.011 115.854 115.700 0.275 0.000 2.532 3194 S HA 0.783 5.252 4.470 -0.001 0.000 0.301 3194 S C -0.821 174.038 174.600 0.432 0.000 1.083 3194 S CA -0.580 57.806 58.200 0.310 0.000 1.025 3194 S CB 1.643 64.991 63.200 0.247 0.000 1.056 3194 S HN 0.809 nan 8.310 nan 0.000 0.494 3195 S N 2.008 117.932 115.700 0.374 0.000 2.478 3195 S HA 0.726 5.195 4.470 -0.001 0.000 0.312 3195 S C -0.545 174.339 174.600 0.473 0.000 1.094 3195 S CA -0.621 57.828 58.200 0.415 0.000 1.081 3195 S CB 0.309 63.759 63.200 0.416 0.000 1.007 3195 S HN 0.676 nan 8.310 nan 0.000 0.475 3196 V N 2.606 122.714 119.914 0.324 0.000 3.046 3196 V HA 1.003 5.123 4.120 -0.001 0.000 0.316 3196 V C -0.595 175.411 176.094 -0.147 0.000 1.104 3196 V CA -0.730 61.659 62.300 0.148 0.000 1.006 3196 V CB 1.559 33.516 31.823 0.224 0.000 1.058 3196 V HN 0.725 nan 8.190 nan 0.000 0.440 3197 V N 2.125 121.825 119.914 -0.356 0.000 2.851 3197 V HA 0.762 4.881 4.120 -0.001 0.000 0.307 3197 V C -0.215 175.661 176.094 -0.365 0.000 1.129 3197 V CA 0.531 62.536 62.300 -0.491 0.000 0.932 3197 V CB 2.529 33.792 31.823 -0.932 0.000 1.024 3197 V HN 1.496 nan 8.190 nan 0.000 0.426 3198 T N 4.020 118.423 114.554 -0.253 0.000 2.795 3198 T HA 0.806 5.156 4.350 -0.001 0.000 0.282 3198 T C -0.359 174.219 174.700 -0.204 0.000 0.980 3198 T CA -0.187 61.800 62.100 -0.189 0.000 1.012 3198 T CB 1.226 70.041 68.868 -0.088 0.000 0.936 3198 T HN 1.591 nan 8.240 nan 0.000 0.457 3199 V N -0.442 119.350 119.914 -0.204 0.000 3.102 3199 V HA 0.815 4.935 4.120 -0.001 0.000 0.312 3199 V C -3.158 172.892 176.094 -0.072 0.000 1.135 3199 V CA -3.428 58.783 62.300 -0.148 0.000 1.022 3199 V CB 1.480 33.164 31.823 -0.231 0.000 1.056 3199 V HN 0.615 nan 8.190 nan 0.000 0.436 3200 P HA 0.171 nan 4.420 nan 0.000 0.265 3200 P C 0.933 178.239 177.300 0.011 0.000 1.193 3200 P CA 0.497 63.597 63.100 0.000 0.000 0.765 3200 P CB 0.853 32.565 31.700 0.019 0.000 0.823 3201 S N 1.039 116.742 115.700 0.004 0.000 2.447 3201 S HA -0.137 4.333 4.470 -0.001 0.000 0.233 3201 S C 1.652 176.269 174.600 0.029 0.000 1.006 3201 S CA 1.178 59.385 58.200 0.011 0.000 0.957 3201 S CB -1.119 62.083 63.200 0.004 0.000 0.773 3201 S HN 0.508 nan 8.310 nan 0.000 0.507 3202 S N 1.316 117.033 115.700 0.029 0.000 2.515 3202 S HA 0.050 4.520 4.470 -0.001 0.000 0.231 3202 S C 1.685 176.312 174.600 0.046 0.000 0.987 3202 S CA 0.706 58.925 58.200 0.031 0.000 0.936 3202 S CB -0.438 62.776 63.200 0.022 0.000 0.766 3202 S HN 0.579 nan 8.310 nan 0.000 0.528 3203 S N 0.594 116.336 115.700 0.070 0.000 2.524 3203 S HA 0.305 4.775 4.470 -0.001 0.000 0.216 3203 S C 0.537 175.226 174.600 0.148 0.000 0.987 3203 S CA -0.641 57.622 58.200 0.105 0.000 0.909 3203 S CB -0.592 62.702 63.200 0.157 0.000 0.781 3203 S HN 0.536 nan 8.310 nan 0.000 0.521 3204 L N 1.177 122.483 121.223 0.139 0.000 2.439 3204 L HA 0.431 4.771 4.340 -0.001 0.000 0.269 3204 L C 1.823 178.745 176.870 0.087 0.000 1.179 3204 L CA 0.366 55.295 54.840 0.148 0.000 0.828 3204 L CB 0.111 42.232 42.059 0.104 0.000 1.106 3204 L HN 0.402 nan 8.230 nan 0.000 0.467 3205 G N 0.771 109.618 108.800 0.079 0.000 2.284 3205 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.261 3205 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.261 3205 G C 0.822 175.736 174.900 0.024 0.000 0.997 3205 G CA 0.955 46.082 45.100 0.046 0.000 0.621 3205 G HN 0.763 nan 8.290 nan 0.000 0.534 3206 T N -3.183 111.382 114.554 0.017 0.000 3.085 3206 T HA 0.454 4.804 4.350 -0.001 0.000 0.241 3206 T C 0.903 175.573 174.700 -0.050 0.000 0.988 3206 T CA 1.213 63.308 62.100 -0.009 0.000 1.117 3206 T CB 0.274 69.141 68.868 -0.002 0.000 0.978 3206 T HN 0.544 nan 8.240 nan 0.000 0.454 3207 Q N 3.454 123.204 119.800 -0.084 0.000 2.278 3207 Q HA 0.467 4.806 4.340 -0.001 0.000 0.257 3207 Q C -0.429 175.323 176.000 -0.414 0.000 0.928 3207 Q CA -0.347 55.305 55.803 -0.252 0.000 0.932 3207 Q CB 1.110 29.666 28.738 -0.303 0.000 1.221 3207 Q HN 0.537 nan 8.270 nan 0.000 0.434 3208 T N 1.663 115.996 114.554 -0.368 0.000 2.845 3208 T HA 0.502 4.852 4.350 -0.001 0.000 0.288 3208 T C -0.751 173.704 174.700 -0.408 0.000 0.980 3208 T CA -0.398 61.547 62.100 -0.258 0.000 1.071 3208 T CB 0.410 69.224 68.868 -0.091 0.000 0.941 3208 T HN 0.449 nan 8.240 nan 0.000 0.487 3209 Y N 2.008 122.384 120.300 0.126 0.000 2.328 3209 Y HA 0.610 5.160 4.550 -0.001 0.000 0.333 3209 Y C -0.304 175.758 175.900 0.269 0.000 0.958 3209 Y CA -1.403 56.834 58.100 0.229 0.000 1.167 3209 Y CB 1.178 39.779 38.460 0.234 0.000 1.151 3209 Y HN 0.572 nan 8.280 nan 0.000 0.470 3210 I N 3.804 124.585 120.570 0.351 0.000 2.406 3210 I HA 0.373 4.542 4.170 -0.001 0.000 0.290 3210 I C -0.388 175.673 176.117 -0.092 0.000 0.999 3210 I CA -0.693 60.684 61.300 0.128 0.000 1.124 3210 I CB 1.189 39.212 38.000 0.038 0.000 1.289 3210 I HN 0.705 nan 8.210 nan 0.000 0.441 3211 c N 3.357 121.649 118.600 -0.513 0.000 2.369 3211 c HA 0.634 5.204 4.570 -0.001 0.000 0.358 3211 c C -0.125 173.650 174.090 -0.525 0.000 1.274 3211 c CA -0.830 54.855 56.329 -1.074 0.000 1.935 3211 c CB -0.772 40.827 42.510 -1.519 0.000 2.431 3211 c HN 0.829 nan 8.230 nan 0.000 0.545 3212 N N 2.177 120.608 118.700 -0.448 0.000 2.425 3212 N HA 0.582 5.321 4.740 -0.001 0.000 0.268 3212 N C -1.031 174.333 175.510 -0.245 0.000 0.991 3212 N CA -0.504 52.392 53.050 -0.258 0.000 0.931 3212 N CB 1.723 40.110 38.487 -0.167 0.000 1.130 3212 N HN 0.645 nan 8.380 nan 0.000 0.493 3213 V N 1.956 121.751 119.914 -0.199 0.000 2.409 3213 V HA 0.395 4.514 4.120 -0.001 0.000 0.291 3213 V C -0.406 175.611 176.094 -0.129 0.000 1.020 3213 V CA -0.823 61.370 62.300 -0.178 0.000 0.848 3213 V CB 1.287 32.993 31.823 -0.194 0.000 0.990 3213 V HN 0.694 nan 8.190 nan 0.000 0.430 3214 N N 2.095 120.727 118.700 -0.112 0.000 2.372 3214 N HA 0.353 5.093 4.740 -0.001 0.000 0.285 3214 N C -0.886 174.600 175.510 -0.041 0.000 1.008 3214 N CA -0.507 52.499 53.050 -0.073 0.000 0.880 3214 N CB 1.037 39.482 38.487 -0.070 0.000 1.239 3214 N HN 0.836 nan 8.380 nan 0.000 0.484 3215 H N 3.561 122.546 119.070 -0.142 0.000 2.786 3215 H HA 0.172 4.727 4.556 -0.001 0.000 0.284 3215 H C 0.398 175.674 175.328 -0.087 0.000 1.104 3215 H CA -0.315 55.646 56.048 -0.144 0.000 1.339 3215 H CB 1.007 30.674 29.762 -0.158 0.000 1.427 3215 H HN 0.667 nan 8.280 nan 0.000 0.497 3216 K N 4.213 124.449 120.400 -0.274 0.000 2.057 3216 K HA -0.035 4.285 4.320 -0.001 0.000 0.207 3216 K C -1.041 175.373 176.600 -0.309 0.000 1.049 3216 K CA 1.035 57.183 56.287 -0.232 0.000 0.931 3216 K CB -0.342 32.061 32.500 -0.161 0.000 0.714 3216 K HN 0.412 nan 8.250 nan 0.000 0.440 3217 P HA -0.141 nan 4.420 nan 0.000 0.217 3217 P C 0.880 178.033 177.300 -0.245 0.000 1.148 3217 P CA 1.630 64.499 63.100 -0.385 0.000 0.828 3217 P CB 0.065 31.480 31.700 -0.475 0.000 0.783 3218 S N -3.138 112.399 115.700 -0.272 0.000 2.557 3218 S HA 0.164 4.634 4.470 -0.001 0.000 0.223 3218 S C 0.751 175.345 174.600 -0.011 0.000 0.969 3218 S CA -0.149 58.048 58.200 -0.005 0.000 0.927 3218 S CB -1.023 62.308 63.200 0.218 0.000 0.806 3218 S HN -0.033 nan 8.310 nan 0.000 0.489 3219 N N 1.051 119.707 118.700 -0.072 0.000 2.740 3219 N HA -0.155 4.584 4.740 -0.001 0.000 0.248 3219 N C -0.813 174.687 175.510 -0.017 0.000 1.062 3219 N CA 1.131 54.153 53.050 -0.047 0.000 0.704 3219 N CB -1.796 36.672 38.487 -0.031 0.000 0.968 3219 N HN 0.575 nan 8.380 nan 0.000 0.547 3220 T N 0.486 115.040 114.554 0.001 0.000 2.797 3220 T HA 0.495 4.845 4.350 -0.001 0.000 0.279 3220 T C -0.873 173.822 174.700 -0.007 0.000 0.991 3220 T CA -0.534 61.578 62.100 0.019 0.000 0.979 3220 T CB 0.926 69.837 68.868 0.072 0.000 0.943 3220 T HN 0.111 nan 8.240 nan 0.000 0.444 3221 K N 4.035 124.419 120.400 -0.026 0.000 2.471 3221 K HA 0.625 4.945 4.320 -0.001 0.000 0.252 3221 K C -1.743 174.823 176.600 -0.057 0.000 0.938 3221 K CA -0.593 55.666 56.287 -0.047 0.000 0.796 3221 K CB 1.815 34.288 32.500 -0.045 0.000 1.161 3221 K HN 0.460 nan 8.250 nan 0.000 0.425 3222 V N 3.505 123.370 119.914 -0.082 0.000 2.638 3222 V HA 0.385 4.505 4.120 -0.001 0.000 0.306 3222 V C -0.889 175.138 176.094 -0.112 0.000 1.052 3222 V CA -0.991 61.254 62.300 -0.091 0.000 0.885 3222 V CB 2.202 33.960 31.823 -0.107 0.000 0.999 3222 V HN 0.639 nan 8.190 nan 0.000 0.424 3223 D N 3.489 123.833 120.400 -0.094 0.000 2.308 3223 D HA 0.486 5.126 4.640 -0.001 0.000 0.242 3223 D C -0.570 175.678 176.300 -0.086 0.000 1.059 3223 D CA -0.584 53.354 54.000 -0.102 0.000 0.830 3223 D CB 2.695 43.451 40.800 -0.072 0.000 1.161 3223 D HN 0.324 nan 8.370 nan 0.000 0.494 3224 K N 1.653 121.989 120.400 -0.107 0.000 2.483 3224 K HA 0.175 4.495 4.320 -0.001 0.000 0.256 3224 K C -0.596 175.999 176.600 -0.008 0.000 0.961 3224 K CA -0.707 55.546 56.287 -0.057 0.000 0.873 3224 K CB 1.263 33.723 32.500 -0.066 0.000 1.107 3224 K HN 0.111 nan 8.250 nan 0.000 0.432 3225 K N 3.366 123.786 120.400 0.034 0.000 2.383 3225 K HA 0.182 4.502 4.320 -0.001 0.000 0.286 3225 K C -0.936 175.740 176.600 0.127 0.000 1.051 3225 K CA -0.363 55.976 56.287 0.087 0.000 0.974 3225 K CB 0.546 33.086 32.500 0.067 0.000 0.968 3225 K HN 0.319 nan 8.250 nan 0.000 0.475 3226 V N 5.363 125.401 119.914 0.207 0.000 2.311 3226 V HA 0.203 4.322 4.120 -0.001 0.000 0.275 3226 V C -0.174 176.045 176.094 0.207 0.000 1.022 3226 V CA -0.598 61.833 62.300 0.218 0.000 0.830 3226 V CB 0.934 32.938 31.823 0.302 0.000 1.012 3226 V HN 0.827 nan 8.190 nan 0.000 0.452 3227 E N 5.424 125.713 120.200 0.148 0.000 2.222 3227 E HA 0.423 4.773 4.350 -0.001 0.000 0.272 3227 E C -2.518 174.145 176.600 0.105 0.000 0.982 3227 E CA -2.177 54.299 56.400 0.127 0.000 0.842 3227 E CB 1.682 31.438 29.700 0.093 0.000 1.144 3227 E HN 0.423 nan 8.360 nan 0.000 0.397 3228 P HA -0.020 nan 4.420 nan 0.000 0.269 3228 P C -0.447 176.887 177.300 0.057 0.000 1.263 3228 P CA 0.326 63.469 63.100 0.072 0.000 0.813 3228 P CB 0.317 32.059 31.700 0.069 0.000 0.868 3229 K N 0.000 120.431 120.400 0.051 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 0.034 0.000 1.064 3229 K HN 0.000 nan 8.250 nan 0.000 0.543